REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3myh_1_X DATA FIRST_RESID 2 DATA SEQUENCE NPIHDRTSDY HKYLKVKQGD SDLFKLTVSD KRYIWYNPDP KERDSYECGE DATA SEQUENCE IVSETSDSFT FKTVDGQDRQ VKKDDANQRN PIKFDGVEDM SELSYLNEPA DATA SEQUENCE VFHNLRVRYN QDLIYTYSGL FLVAVNPFKR IPIYTQEMVD IFKGRRRNEV DATA SEQUENCE APHIFAISDV AYRSMLDDRQ NQSLLITGES GAGKTENTKK VIQYLASVAG DATA SEQUENCE RXXXXXXGVL EQQILQANPI LEAFGNAKTT RNNNASRFGK FIEIQFNSAG DATA SEQUENCE FISGASIQSY LLEKSRVVFQ SETERNYHIF YQLLAGATAE EKKALHLAGP DATA SEQUENCE ESFNYLNQSG CVDIKGVSDS EEFKITRQAM DIVGFSQEEQ MSIFKIIAGI DATA SEQUENCE LHLGNIKFEK GAGEGAVLKD KTALNAASTV FGVNPSVLEK ALMEPRILAG DATA SEQUENCE RDLVAQHLNV EKSSSSRDAL VKALYGRLFL WLVKKINNVL CQERKAYFIG DATA SEQUENCE VLDISGFEIF KVNSFEQLCI NYTNEKLQQF FNHHMFKLEQ EEYLKEKINW DATA SEQUENCE TFIDFGLDSQ ATIDLIDGRQ PPGILALLDE QSVFPNATDN TLITKLHSHF DATA SEQUENCE SKKNAKYEEP RFSKTEFGVT HYAGQVMYEI QDWLEKNKDP LQQDLELCFK DATA SEQUENCE DSSDNVVTKL FNDPNIASRA KKGANFITVA AQYKEQLASL MATLETTNPH DATA SEQUENCE FVRCIIPNNK QLPAKLEDKV VLDQLRCNGV LEGIRITRKG FPNRIIYADX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDPEQYRFGI TKIFFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.478 175.510 -0.053 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.528 38.487 0.069 0.000 1.341 3 P HA -0.087 nan 4.420 nan 0.000 0.216 3 P C 1.800 179.011 177.300 -0.149 0.000 1.150 3 P CA 0.771 63.822 63.100 -0.082 0.000 0.837 3 P CB 0.307 31.954 31.700 -0.089 0.000 0.786 4 I N -0.539 119.725 120.570 -0.509 0.000 2.143 4 I HA -0.271 3.900 4.170 0.002 0.000 0.245 4 I C 2.217 178.216 176.117 -0.197 0.000 1.068 4 I CA 1.994 62.889 61.300 -0.675 0.000 1.326 4 I CB -2.396 35.079 38.000 -0.875 0.000 1.028 4 I HN 0.222 nan 8.210 nan 0.000 0.412 5 H N -1.452 117.657 119.070 0.066 0.000 2.563 5 H HA 0.145 4.703 4.556 0.002 0.000 0.264 5 H C 0.679 175.988 175.328 -0.032 0.000 0.957 5 H CA 0.359 56.445 56.048 0.063 0.000 1.173 5 H CB 0.065 29.833 29.762 0.010 0.000 1.420 5 H HN 0.415 nan 8.280 nan 0.000 0.551 6 D N 0.607 121.039 120.400 0.054 0.000 2.380 6 D HA 0.115 4.757 4.640 0.002 0.000 0.230 6 D C 1.527 177.729 176.300 -0.163 0.000 1.154 6 D CA -0.119 53.864 54.000 -0.029 0.000 0.859 6 D CB 0.641 41.451 40.800 0.017 0.000 1.045 6 D HN 0.303 nan 8.370 nan 0.000 0.495 7 R N 2.357 122.667 120.500 -0.317 0.000 2.303 7 R HA -0.092 4.250 4.340 0.002 0.000 0.225 7 R C 1.768 177.989 176.300 -0.131 0.000 1.114 7 R CA 2.052 57.901 56.100 -0.418 0.000 1.007 7 R CB -1.493 28.637 30.300 -0.284 0.000 0.861 7 R HN 0.685 nan 8.270 nan 0.000 0.471 8 T N -2.099 112.422 114.554 -0.054 0.000 3.057 8 T HA 0.057 4.408 4.350 0.002 0.000 0.254 8 T C 1.340 176.064 174.700 0.040 0.000 1.094 8 T CA 0.444 62.540 62.100 -0.007 0.000 1.088 8 T CB -0.324 68.540 68.868 -0.006 0.000 0.934 8 T HN 0.607 nan 8.240 nan 0.000 0.497 9 S N 1.711 117.463 115.700 0.086 0.000 2.569 9 S HA 0.017 4.488 4.470 0.002 0.000 0.274 9 S C 0.669 175.365 174.600 0.159 0.000 1.353 9 S CA -0.358 57.925 58.200 0.138 0.000 1.023 9 S CB 0.443 63.750 63.200 0.179 0.000 0.876 9 S HN 0.177 nan 8.310 nan 0.000 0.540 10 D N 0.679 121.193 120.400 0.191 0.000 2.144 10 D HA -0.123 4.518 4.640 0.002 0.000 0.199 10 D C 1.459 177.943 176.300 0.306 0.000 0.984 10 D CA 1.662 55.827 54.000 0.275 0.000 0.834 10 D CB -0.530 40.481 40.800 0.352 0.000 0.955 10 D HN 0.815 nan 8.370 nan 0.000 0.465 11 Y N 1.431 121.823 120.300 0.153 0.000 2.081 11 Y HA -0.302 4.249 4.550 0.002 0.000 0.280 11 Y C 2.479 178.386 175.900 0.012 0.000 1.163 11 Y CA 1.918 60.077 58.100 0.098 0.000 1.135 11 Y CB -0.385 38.093 38.460 0.031 0.000 0.970 11 Y HN 0.133 nan 8.280 nan 0.000 0.498 12 H N 0.125 119.301 119.070 0.176 0.000 2.353 12 H HA -0.156 4.401 4.556 0.002 0.000 0.300 12 H C 2.314 177.569 175.328 -0.123 0.000 1.090 12 H CA 1.928 57.982 56.048 0.010 0.000 1.327 12 H CB -0.065 29.739 29.762 0.070 0.000 1.383 12 H HN 0.371 nan 8.280 nan 0.000 0.508 13 K N 0.158 120.517 120.400 -0.069 0.000 2.057 13 K HA -0.167 4.154 4.320 0.002 0.000 0.207 13 K C 1.132 177.437 176.600 -0.492 0.000 1.049 13 K CA 1.523 57.598 56.287 -0.352 0.000 0.931 13 K CB 0.098 32.239 32.500 -0.598 0.000 0.714 13 K HN 0.223 nan 8.250 nan 0.000 0.440 14 Y N -0.867 119.395 120.300 -0.063 0.000 2.444 14 Y HA 0.210 4.761 4.550 0.002 0.000 0.249 14 Y C 1.134 176.935 175.900 -0.165 0.000 1.134 14 Y CA 0.021 58.060 58.100 -0.102 0.000 1.261 14 Y CB 0.702 39.114 38.460 -0.079 0.000 1.143 14 Y HN -0.058 nan 8.280 nan 0.000 0.523 15 L N -0.884 120.246 121.223 -0.154 0.000 3.086 15 L HA 0.255 4.596 4.340 0.002 0.000 0.274 15 L C -0.056 176.627 176.870 -0.312 0.000 1.184 15 L CA 0.064 54.758 54.840 -0.243 0.000 1.002 15 L CB 0.499 42.350 42.059 -0.346 0.000 1.383 15 L HN -0.247 nan 8.230 nan 0.000 0.582 16 K N 0.825 121.041 120.400 -0.305 0.000 2.267 16 K HA 0.492 4.813 4.320 0.002 0.000 0.246 16 K C -0.522 176.012 176.600 -0.110 0.000 0.954 16 K CA -0.782 55.360 56.287 -0.241 0.000 0.824 16 K CB 3.066 35.360 32.500 -0.342 0.000 1.167 16 K HN -0.335 nan 8.250 nan 0.000 0.431 17 V N 2.452 122.329 119.914 -0.061 0.000 2.655 17 V HA 0.000 4.122 4.120 0.002 0.000 0.300 17 V C 1.014 177.109 176.094 0.002 0.000 1.044 17 V CA -0.056 62.226 62.300 -0.030 0.000 1.095 17 V CB 0.328 32.143 31.823 -0.014 0.000 0.952 17 V HN 0.553 nan 8.190 nan 0.000 0.485 18 K N 3.511 123.905 120.400 -0.010 0.000 2.382 18 K HA 0.064 4.385 4.320 0.002 0.000 0.275 18 K C 0.253 176.863 176.600 0.016 0.000 1.009 18 K CA -0.431 55.856 56.287 0.000 0.000 0.970 18 K CB 0.489 32.976 32.500 -0.021 0.000 0.934 18 K HN 0.716 nan 8.250 nan 0.000 0.479 19 Q N 1.940 121.753 119.800 0.022 0.000 2.269 19 Q HA 0.030 4.372 4.340 0.002 0.000 0.300 19 Q C -0.206 175.807 176.000 0.021 0.000 1.070 19 Q CA 0.749 56.566 55.803 0.023 0.000 0.957 19 Q CB 0.577 29.321 28.738 0.011 0.000 1.131 19 Q HN 0.670 nan 8.270 nan 0.000 0.377 20 G N 3.407 112.228 108.800 0.034 0.000 2.562 20 G HA2 0.382 4.343 3.960 0.002 0.000 0.275 20 G HA3 0.382 4.343 3.960 0.002 0.000 0.275 20 G C -0.742 174.186 174.900 0.047 0.000 1.196 20 G CA -0.198 44.927 45.100 0.041 0.000 0.908 20 G HN 0.866 nan 8.290 nan 0.000 0.524 21 D N -2.446 117.984 120.400 0.050 0.000 2.494 21 D HA 0.340 4.981 4.640 0.002 0.000 0.259 21 D C 1.602 177.950 176.300 0.080 0.000 1.109 21 D CA 0.044 54.070 54.000 0.044 0.000 1.040 21 D CB 0.807 41.623 40.800 0.027 0.000 1.175 21 D HN 0.300 nan 8.370 nan 0.000 0.584 22 S N -0.680 115.055 115.700 0.058 0.000 2.400 22 S HA -0.218 4.253 4.470 0.002 0.000 0.232 22 S C 1.160 175.837 174.600 0.128 0.000 1.025 22 S CA 1.141 59.393 58.200 0.087 0.000 0.993 22 S CB -0.551 62.666 63.200 0.027 0.000 0.808 22 S HN 0.470 nan 8.310 nan 0.000 0.478 23 D N 1.616 122.065 120.400 0.081 0.000 2.104 23 D HA -0.042 4.599 4.640 0.002 0.000 0.194 23 D C 1.866 178.210 176.300 0.074 0.000 0.994 23 D CA 1.000 55.041 54.000 0.068 0.000 0.830 23 D CB -0.528 40.298 40.800 0.043 0.000 0.959 23 D HN 0.373 nan 8.370 nan 0.000 0.452 24 L N -0.211 121.058 121.223 0.077 0.000 2.109 24 L HA -0.034 4.308 4.340 0.002 0.000 0.207 24 L C 2.081 178.998 176.870 0.078 0.000 1.086 24 L CA 1.136 56.012 54.840 0.060 0.000 0.760 24 L CB -0.581 41.508 42.059 0.050 0.000 0.910 24 L HN -0.056 nan 8.230 nan 0.000 0.437 25 F N 0.352 120.300 119.950 -0.004 0.000 2.095 25 F HA -0.315 4.213 4.527 0.002 0.000 0.298 25 F C 2.431 178.230 175.800 -0.001 0.000 1.104 25 F CA 2.278 60.275 58.000 -0.005 0.000 1.232 25 F CB -0.418 38.579 39.000 -0.005 0.000 0.987 25 F HN -0.108 nan 8.300 nan 0.000 0.475 26 K N 0.711 121.194 120.400 0.138 0.000 2.032 26 K HA -0.149 4.173 4.320 0.002 0.000 0.209 26 K C 2.125 178.682 176.600 -0.072 0.000 1.048 26 K CA 1.717 58.023 56.287 0.031 0.000 0.927 26 K CB -1.167 31.384 32.500 0.085 0.000 0.712 26 K HN 0.489 nan 8.250 nan 0.000 0.441 27 L N 0.796 121.994 121.223 -0.042 0.000 2.141 27 L HA -0.126 4.215 4.340 0.002 0.000 0.209 27 L C 2.531 179.342 176.870 -0.100 0.000 1.094 27 L CA 1.455 56.264 54.840 -0.052 0.000 0.763 27 L CB -0.842 41.194 42.059 -0.039 0.000 0.908 27 L HN 0.322 nan 8.230 nan 0.000 0.437 28 T N -0.764 113.690 114.554 -0.166 0.000 2.951 28 T HA -0.083 4.268 4.350 0.002 0.000 0.268 28 T C 1.676 176.217 174.700 -0.265 0.000 1.073 28 T CA 1.393 63.372 62.100 -0.203 0.000 1.134 28 T CB -0.071 68.670 68.868 -0.211 0.000 0.884 28 T HN 0.351 nan 8.240 nan 0.000 0.479 29 V N -0.806 118.884 119.914 -0.374 0.000 3.650 29 V HA 0.292 4.413 4.120 0.002 0.000 0.271 29 V C 1.081 177.088 176.094 -0.146 0.000 1.281 29 V CA -0.538 61.575 62.300 -0.313 0.000 1.120 29 V CB -0.546 30.997 31.823 -0.466 0.000 0.856 29 V HN 0.284 nan 8.190 nan 0.000 0.443 30 S N 1.623 117.264 115.700 -0.098 0.000 2.561 30 S HA 0.141 4.613 4.470 0.002 0.000 0.294 30 S C 1.273 175.866 174.600 -0.012 0.000 1.294 30 S CA 0.884 59.068 58.200 -0.027 0.000 1.055 30 S CB 0.332 63.547 63.200 0.025 0.000 0.819 30 S HN 0.827 nan 8.310 nan 0.000 0.503 31 D N 3.813 124.208 120.400 -0.009 0.000 2.355 31 D HA 0.146 4.787 4.640 0.002 0.000 0.218 31 D C 0.727 177.014 176.300 -0.021 0.000 1.004 31 D CA 0.422 54.416 54.000 -0.010 0.000 0.880 31 D CB -0.222 40.570 40.800 -0.013 0.000 0.911 31 D HN 0.719 nan 8.370 nan 0.000 0.528 32 K N -0.235 120.155 120.400 -0.017 0.000 2.336 32 K HA 0.519 4.840 4.320 0.002 0.000 0.262 32 K C 0.059 176.562 176.600 -0.162 0.000 0.992 32 K CA 0.156 56.367 56.287 -0.127 0.000 0.927 32 K CB 0.807 33.221 32.500 -0.145 0.000 0.956 32 K HN 0.218 nan 8.250 nan 0.000 0.495 33 R N 0.957 121.211 120.500 -0.411 0.000 2.807 33 R HA 0.440 4.781 4.340 0.002 0.000 0.276 33 R C -1.261 174.643 176.300 -0.661 0.000 0.979 33 R CA -0.755 55.151 56.100 -0.324 0.000 0.928 33 R CB 1.240 31.398 30.300 -0.237 0.000 1.191 33 R HN 0.461 nan 8.270 nan 0.000 0.471 34 Y N 0.663 120.794 120.300 -0.282 0.000 2.609 34 Y HA 0.632 5.183 4.550 0.002 0.000 0.342 34 Y C -0.552 175.047 175.900 -0.501 0.000 1.058 34 Y CA -1.030 56.847 58.100 -0.371 0.000 1.055 34 Y CB 2.087 40.308 38.460 -0.399 0.000 1.292 34 Y HN 0.430 nan 8.280 nan 0.000 0.476 35 I N 0.184 120.524 120.570 -0.384 0.000 2.802 35 I HA 0.466 4.638 4.170 0.002 0.000 0.298 35 I C -1.996 173.872 176.117 -0.415 0.000 1.176 35 I CA -0.927 60.095 61.300 -0.463 0.000 1.025 35 I CB 1.734 39.401 38.000 -0.556 0.000 1.243 35 I HN 0.681 nan 8.210 nan 0.000 0.424 36 W N 7.417 128.637 121.300 -0.134 0.000 2.338 36 W HA 0.485 5.146 4.660 0.002 0.000 0.307 36 W C -0.926 175.648 176.519 0.093 0.000 1.167 36 W CA -0.367 56.944 57.345 -0.057 0.000 1.208 36 W CB 1.020 30.347 29.460 -0.221 0.000 1.228 36 W HN 0.413 nan 8.180 nan 0.000 0.499 37 Y N -0.019 120.464 120.300 0.305 0.000 2.609 37 Y HA 0.531 5.082 4.550 0.002 0.000 0.342 37 Y C -1.087 174.956 175.900 0.237 0.000 1.058 37 Y CA -2.286 55.933 58.100 0.197 0.000 1.055 37 Y CB 0.955 39.383 38.460 -0.052 0.000 1.292 37 Y HN 0.390 nan 8.280 nan 0.000 0.476 38 N N 3.756 122.489 118.700 0.055 0.000 2.420 38 N HA 0.289 5.030 4.740 0.002 0.000 0.249 38 N C -2.285 173.273 175.510 0.081 0.000 1.033 38 N CA -1.563 51.393 53.050 -0.157 0.000 0.944 38 N CB 1.345 39.733 38.487 -0.165 0.000 1.113 38 N HN 0.486 nan 8.380 nan 0.000 0.502 39 P HA -0.186 nan 4.420 nan 0.000 0.216 39 P C -0.182 177.202 177.300 0.140 0.000 1.153 39 P CA 1.467 64.701 63.100 0.222 0.000 0.858 39 P CB 0.230 31.996 31.700 0.109 0.000 0.789 40 D N -1.469 118.954 120.400 0.039 0.000 2.441 40 D HA 0.112 4.754 4.640 0.002 0.000 0.231 40 D C -1.663 174.634 176.300 -0.006 0.000 1.073 40 D CA -2.574 51.438 54.000 0.020 0.000 0.850 40 D CB 1.172 41.970 40.800 -0.004 0.000 1.062 40 D HN 0.005 nan 8.370 nan 0.000 0.524 41 P HA -0.118 nan 4.420 nan 0.000 0.223 41 P C 0.901 178.193 177.300 -0.013 0.000 1.144 41 P CA 0.489 63.597 63.100 0.014 0.000 0.783 41 P CB 0.439 32.161 31.700 0.036 0.000 0.771 42 K N -0.432 119.957 120.400 -0.019 0.000 2.459 42 K HA 0.026 4.347 4.320 0.002 0.000 0.193 42 K C 1.070 177.641 176.600 -0.048 0.000 1.030 42 K CA 0.345 56.617 56.287 -0.026 0.000 1.026 42 K CB -0.361 32.128 32.500 -0.018 0.000 0.809 42 K HN 0.363 nan 8.250 nan 0.000 0.504 43 E N 0.103 120.260 120.200 -0.072 0.000 3.303 43 E HA 0.096 4.447 4.350 0.002 0.000 0.215 43 E C 0.416 176.909 176.600 -0.177 0.000 1.181 43 E CA -0.165 56.173 56.400 -0.103 0.000 0.998 43 E CB 0.440 30.085 29.700 -0.090 0.000 1.312 43 E HN -0.060 nan 8.360 nan 0.000 0.412 44 R N 0.875 121.275 120.500 -0.167 0.000 2.285 44 R HA -0.033 4.308 4.340 0.002 0.000 0.213 44 R C 0.345 176.408 176.300 -0.394 0.000 1.068 44 R CA 1.037 56.998 56.100 -0.232 0.000 1.004 44 R CB -0.382 29.855 30.300 -0.106 0.000 0.873 44 R HN 0.435 nan 8.270 nan 0.000 0.467 45 D N -0.691 119.529 120.400 -0.300 0.000 2.398 45 D HA 0.170 4.811 4.640 0.002 0.000 0.210 45 D C -0.414 175.757 176.300 -0.215 0.000 1.094 45 D CA 0.275 54.150 54.000 -0.208 0.000 0.839 45 D CB 0.597 41.309 40.800 -0.147 0.000 0.963 45 D HN 0.154 nan 8.370 nan 0.000 0.506 46 S N 0.638 116.147 115.700 -0.318 0.000 2.422 46 S HA 0.420 4.891 4.470 0.002 0.000 0.308 46 S C -0.621 173.798 174.600 -0.302 0.000 1.097 46 S CA -0.552 57.537 58.200 -0.185 0.000 1.099 46 S CB 0.642 63.770 63.200 -0.121 0.000 0.976 46 S HN 0.040 nan 8.310 nan 0.000 0.471 47 Y N 1.156 121.417 120.300 -0.065 0.000 2.509 47 Y HA 0.546 5.097 4.550 0.002 0.000 0.341 47 Y C 0.700 176.556 175.900 -0.074 0.000 1.038 47 Y CA -0.866 57.180 58.100 -0.090 0.000 1.089 47 Y CB 1.293 39.734 38.460 -0.030 0.000 1.241 47 Y HN 0.468 nan 8.280 nan 0.000 0.468 48 E N 0.258 120.389 120.200 -0.115 0.000 2.355 48 E HA 0.332 4.683 4.350 0.002 0.000 0.261 48 E C -1.257 175.431 176.600 0.147 0.000 0.943 48 E CA -0.830 55.571 56.400 0.002 0.000 0.806 48 E CB 2.482 32.088 29.700 -0.157 0.000 1.286 48 E HN 0.622 nan 8.360 nan 0.000 0.424 49 C N 0.723 120.100 119.300 0.128 0.000 2.307 49 C HA 0.788 5.249 4.460 0.002 0.000 0.340 49 C C 0.343 175.433 174.990 0.167 0.000 1.275 49 C CA -0.025 58.913 59.018 -0.133 0.000 1.811 49 C CB -0.839 26.625 27.740 -0.460 0.000 2.372 49 C HN 0.624 nan 8.230 nan 0.000 0.531 50 G N 4.271 113.170 108.800 0.165 0.000 2.513 50 G HA2 0.476 4.437 3.960 0.002 0.000 0.317 50 G HA3 0.476 4.437 3.960 0.002 0.000 0.317 50 G C -1.127 173.826 174.900 0.089 0.000 1.277 50 G CA -0.247 44.974 45.100 0.203 0.000 0.955 50 G HN 0.924 nan 8.290 nan 0.000 0.484 51 E N 2.007 122.244 120.200 0.061 0.000 2.344 51 E HA 0.147 4.498 4.350 0.002 0.000 0.270 51 E C 0.024 176.510 176.600 -0.190 0.000 1.021 51 E CA -0.399 55.821 56.400 -0.300 0.000 0.887 51 E CB 0.613 30.139 29.700 -0.289 0.000 0.997 51 E HN 0.316 nan 8.360 nan 0.000 0.429 52 I N 5.909 126.282 120.570 -0.329 0.000 2.436 52 I HA -0.049 4.123 4.170 0.002 0.000 0.289 52 I C 1.178 177.209 176.117 -0.143 0.000 1.083 52 I CA -0.190 60.992 61.300 -0.197 0.000 1.372 52 I CB 0.756 38.526 38.000 -0.382 0.000 1.408 52 I HN 0.522 nan 8.210 nan 0.000 0.516 53 V N 2.156 122.041 119.914 -0.049 0.000 3.644 53 V HA 0.239 4.360 4.120 0.002 0.000 0.267 53 V C 0.613 176.698 176.094 -0.016 0.000 1.277 53 V CA 0.404 62.673 62.300 -0.051 0.000 1.096 53 V CB -0.406 31.388 31.823 -0.049 0.000 0.828 53 V HN 0.765 nan 8.190 nan 0.000 0.446 54 S N 0.121 115.839 115.700 0.029 0.000 2.636 54 S HA 0.717 5.188 4.470 0.002 0.000 0.268 54 S C -1.206 173.474 174.600 0.133 0.000 1.159 54 S CA -0.178 58.053 58.200 0.053 0.000 0.815 54 S CB 2.345 65.558 63.200 0.021 0.000 1.130 54 S HN 0.846 nan 8.310 nan 0.000 0.471 55 E N -0.513 119.753 120.200 0.110 0.000 2.412 55 E HA 0.685 5.037 4.350 0.002 0.000 0.279 55 E C -0.820 175.792 176.600 0.020 0.000 0.984 55 E CA -0.996 55.472 56.400 0.114 0.000 0.788 55 E CB 1.544 31.372 29.700 0.213 0.000 1.277 55 E HN 0.891 nan 8.360 nan 0.000 0.455 56 T N -1.964 112.566 114.554 -0.039 0.000 2.762 56 T HA 0.341 4.692 4.350 0.002 0.000 0.272 56 T C 1.210 175.860 174.700 -0.083 0.000 0.982 56 T CA -0.016 62.055 62.100 -0.049 0.000 1.013 56 T CB 0.916 69.755 68.868 -0.049 0.000 1.309 56 T HN 0.608 nan 8.240 nan 0.000 0.572 57 S N 0.245 115.904 115.700 -0.068 0.000 2.419 57 S HA -0.108 4.364 4.470 0.002 0.000 0.233 57 S C 1.030 175.559 174.600 -0.119 0.000 1.016 57 S CA 1.449 59.604 58.200 -0.075 0.000 0.974 57 S CB -0.747 62.423 63.200 -0.050 0.000 0.786 57 S HN 0.941 nan 8.310 nan 0.000 0.492 58 D N -0.695 119.626 120.400 -0.132 0.000 2.540 58 D HA 0.384 5.026 4.640 0.002 0.000 0.229 58 D C -0.102 176.067 176.300 -0.218 0.000 1.250 58 D CA -0.343 53.561 54.000 -0.159 0.000 0.817 58 D CB 0.194 40.935 40.800 -0.097 0.000 1.060 58 D HN 0.225 nan 8.370 nan 0.000 0.508 59 S N -0.818 114.721 115.700 -0.268 0.000 2.618 59 S HA 0.694 5.165 4.470 0.002 0.000 0.277 59 S C -1.792 172.627 174.600 -0.302 0.000 1.138 59 S CA -0.663 57.393 58.200 -0.239 0.000 0.844 59 S CB 1.152 64.297 63.200 -0.091 0.000 1.127 59 S HN 0.053 nan 8.310 nan 0.000 0.474 60 F N 1.061 121.038 119.950 0.045 0.000 2.540 60 F HA 0.534 5.062 4.527 0.002 0.000 0.317 60 F C 0.434 176.285 175.800 0.085 0.000 1.104 60 F CA -0.584 57.455 58.000 0.065 0.000 0.913 60 F CB 2.098 41.155 39.000 0.095 0.000 1.170 60 F HN 0.304 nan 8.300 nan 0.000 0.450 61 T N 4.671 119.372 114.554 0.244 0.000 2.797 61 T HA 0.692 5.043 4.350 0.002 0.000 0.279 61 T C -0.987 173.765 174.700 0.087 0.000 0.991 61 T CA -0.350 61.785 62.100 0.058 0.000 0.979 61 T CB 0.552 69.405 68.868 -0.025 0.000 0.943 61 T HN 0.377 nan 8.240 nan 0.000 0.444 62 F N 0.754 120.663 119.950 -0.068 0.000 2.629 62 F HA 0.805 5.333 4.527 0.002 0.000 0.316 62 F C -0.426 175.281 175.800 -0.154 0.000 1.081 62 F CA -1.593 56.329 58.000 -0.129 0.000 0.954 62 F CB 1.188 40.093 39.000 -0.157 0.000 1.337 62 F HN 0.239 nan 8.300 nan 0.000 0.474 63 K N 1.159 121.576 120.400 0.028 0.000 2.118 63 K HA 0.499 4.820 4.320 0.002 0.000 0.264 63 K C -0.590 176.024 176.600 0.024 0.000 1.000 63 K CA 0.024 56.283 56.287 -0.047 0.000 0.929 63 K CB 1.292 33.791 32.500 -0.001 0.000 1.021 63 K HN 1.008 nan 8.250 nan 0.000 0.463 64 T N -2.021 112.493 114.554 -0.067 0.000 2.923 64 T HA 0.292 4.643 4.350 0.002 0.000 0.281 64 T C 1.580 176.366 174.700 0.144 0.000 0.995 64 T CA -0.312 61.788 62.100 -0.001 0.000 0.985 64 T CB 0.890 69.734 68.868 -0.039 0.000 1.114 64 T HN 0.385 nan 8.240 nan 0.000 0.548 65 V N -0.699 119.377 119.914 0.270 0.000 2.358 65 V HA -0.070 4.052 4.120 0.002 0.000 0.246 65 V C 1.889 178.058 176.094 0.125 0.000 1.047 65 V CA 1.675 64.097 62.300 0.202 0.000 1.035 65 V CB -1.167 30.783 31.823 0.212 0.000 0.658 65 V HN 0.924 nan 8.190 nan 0.000 0.452 66 D N 0.635 121.104 120.400 0.114 0.000 2.378 66 D HA 0.133 4.774 4.640 0.002 0.000 0.227 66 D C 1.737 178.065 176.300 0.047 0.000 1.012 66 D CA 1.126 55.169 54.000 0.072 0.000 0.905 66 D CB 0.267 41.108 40.800 0.067 0.000 0.895 66 D HN 0.839 nan 8.370 nan 0.000 0.532 67 G N 0.917 109.744 108.800 0.045 0.000 2.317 67 G HA2 -0.323 3.638 3.960 0.002 0.000 0.227 67 G HA3 -0.323 3.638 3.960 0.002 0.000 0.227 67 G C 0.461 175.349 174.900 -0.019 0.000 1.042 67 G CA 0.202 45.311 45.100 0.016 0.000 0.623 67 G HN 0.538 nan 8.290 nan 0.000 0.509 68 Q N 0.996 120.778 119.800 -0.029 0.000 2.730 68 Q HA 0.459 4.800 4.340 0.002 0.000 0.255 68 Q C -0.755 175.162 176.000 -0.139 0.000 1.155 68 Q CA 0.900 56.662 55.803 -0.070 0.000 1.035 68 Q CB 0.328 29.029 28.738 -0.060 0.000 1.335 68 Q HN 0.333 nan 8.270 nan 0.000 0.556 69 D N -0.526 119.764 120.400 -0.183 0.000 2.619 69 D HA 0.495 5.136 4.640 0.002 0.000 0.241 69 D C -0.716 175.347 176.300 -0.396 0.000 1.087 69 D CA -0.557 53.267 54.000 -0.293 0.000 0.851 69 D CB 1.436 42.111 40.800 -0.209 0.000 1.474 69 D HN 0.406 nan 8.370 nan 0.000 0.478 70 R N 0.685 120.752 120.500 -0.722 0.000 2.888 70 R HA 0.603 4.944 4.340 0.002 0.000 0.264 70 R C -0.830 175.042 176.300 -0.714 0.000 1.045 70 R CA -0.957 54.728 56.100 -0.692 0.000 0.962 70 R CB 2.414 32.249 30.300 -0.774 0.000 1.210 70 R HN 0.377 nan 8.270 nan 0.000 0.479 71 Q N 1.003 120.612 119.800 -0.318 0.000 2.413 71 Q HA 0.680 5.021 4.340 0.002 0.000 0.276 71 Q C -1.890 174.158 176.000 0.081 0.000 1.099 71 Q CA -0.795 54.956 55.803 -0.087 0.000 0.814 71 Q CB 2.728 31.428 28.738 -0.063 0.000 1.379 71 Q HN 0.375 nan 8.270 nan 0.000 0.436 72 V N 2.492 122.519 119.914 0.189 0.000 2.969 72 V HA 0.451 4.572 4.120 0.002 0.000 0.304 72 V C -1.528 174.630 176.094 0.108 0.000 1.192 72 V CA -0.842 61.583 62.300 0.208 0.000 0.962 72 V CB 2.390 34.432 31.823 0.365 0.000 1.045 72 V HN 0.793 nan 8.190 nan 0.000 0.428 73 K N 3.774 124.206 120.400 0.054 0.000 2.326 73 K HA 0.284 4.605 4.320 0.002 0.000 0.275 73 K C 0.939 177.510 176.600 -0.047 0.000 1.018 73 K CA -0.133 56.141 56.287 -0.022 0.000 0.962 73 K CB 0.975 33.468 32.500 -0.012 0.000 0.953 73 K HN 0.633 nan 8.250 nan 0.000 0.475 74 K N 1.205 121.494 120.400 -0.184 0.000 2.097 74 K HA -0.167 4.154 4.320 0.002 0.000 0.206 74 K C 1.051 177.618 176.600 -0.056 0.000 1.049 74 K CA 1.455 57.597 56.287 -0.242 0.000 0.933 74 K CB 0.085 32.334 32.500 -0.418 0.000 0.717 74 K HN 0.434 nan 8.250 nan 0.000 0.442 75 D N 1.133 121.505 120.400 -0.047 0.000 2.221 75 D HA -0.134 4.508 4.640 0.002 0.000 0.204 75 D C 0.886 177.200 176.300 0.024 0.000 0.982 75 D CA 1.161 55.157 54.000 -0.008 0.000 0.857 75 D CB -0.105 40.686 40.800 -0.014 0.000 0.934 75 D HN 0.209 nan 8.370 nan 0.000 0.475 76 D N -0.343 120.081 120.400 0.040 0.000 2.349 76 D HA 0.167 4.808 4.640 0.002 0.000 0.214 76 D C 0.322 176.683 176.300 0.101 0.000 1.063 76 D CA -0.007 54.035 54.000 0.069 0.000 0.847 76 D CB 0.123 40.969 40.800 0.077 0.000 0.933 76 D HN 0.022 nan 8.370 nan 0.000 0.513 77 A N 1.026 123.912 122.820 0.111 0.000 2.366 77 A HA 0.263 4.584 4.320 0.002 0.000 0.272 77 A C 0.327 177.961 177.584 0.083 0.000 1.135 77 A CA -0.469 51.655 52.037 0.146 0.000 0.804 77 A CB 0.309 19.485 19.000 0.293 0.000 1.064 77 A HN -0.059 nan 8.150 nan 0.000 0.499 78 N N 3.308 122.054 118.700 0.077 0.000 2.767 78 N HA 0.081 4.823 4.740 0.002 0.000 0.238 78 N C -0.514 174.991 175.510 -0.008 0.000 1.083 78 N CA 0.063 53.149 53.050 0.061 0.000 0.964 78 N CB 0.848 39.401 38.487 0.111 0.000 1.252 78 N HN 0.701 nan 8.380 nan 0.000 0.512 79 Q N 0.907 120.584 119.800 -0.205 0.000 2.361 79 Q HA 0.037 4.378 4.340 0.002 0.000 0.276 79 Q C 0.516 176.393 176.000 -0.206 0.000 1.022 79 Q CA 0.309 55.843 55.803 -0.448 0.000 0.898 79 Q CB 1.526 29.593 28.738 -1.118 0.000 1.246 79 Q HN 0.356 nan 8.270 nan 0.000 0.410 80 R N 2.824 123.164 120.500 -0.266 0.000 2.340 80 R HA 0.074 4.415 4.340 0.002 0.000 0.300 80 R C -0.282 176.148 176.300 0.217 0.000 1.069 80 R CA -0.420 55.580 56.100 -0.166 0.000 0.984 80 R CB 0.581 30.420 30.300 -0.769 0.000 1.003 80 R HN 0.561 nan 8.270 nan 0.000 0.459 81 N N 4.538 123.451 118.700 0.354 0.000 2.441 81 N HA 0.084 4.826 4.740 0.002 0.000 0.251 81 N C -2.301 173.384 175.510 0.291 0.000 1.242 81 N CA -0.854 52.386 53.050 0.316 0.000 0.898 81 N CB 0.544 39.123 38.487 0.155 0.000 1.100 81 N HN 0.497 nan 8.380 nan 0.000 0.443 82 P HA -0.007 nan 4.420 nan 0.000 0.266 82 P C 1.032 178.477 177.300 0.242 0.000 1.193 82 P CA 0.147 63.402 63.100 0.258 0.000 0.770 82 P CB 0.367 32.215 31.700 0.246 0.000 0.836 83 I N 1.628 122.258 120.570 0.099 0.000 3.001 83 I HA -0.138 4.033 4.170 0.002 0.000 0.268 83 I C 1.644 177.793 176.117 0.053 0.000 1.267 83 I CA 0.741 62.093 61.300 0.087 0.000 1.472 83 I CB -0.786 37.222 38.000 0.014 0.000 1.089 83 I HN 0.260 nan 8.210 nan 0.000 0.468 84 K N 1.261 121.636 120.400 -0.042 0.000 2.360 84 K HA -0.127 4.194 4.320 0.002 0.000 0.201 84 K C 1.295 177.780 176.600 -0.193 0.000 1.046 84 K CA 1.539 57.730 56.287 -0.160 0.000 0.940 84 K CB -0.590 31.736 32.500 -0.289 0.000 0.748 84 K HN 0.335 nan 8.250 nan 0.000 0.465 85 F N 1.943 121.911 119.950 0.030 0.000 2.710 85 F HA 0.103 4.631 4.527 0.002 0.000 0.298 85 F C 0.101 175.932 175.800 0.052 0.000 1.137 85 F CA -0.120 57.903 58.000 0.038 0.000 1.444 85 F CB -0.037 38.989 39.000 0.042 0.000 1.111 85 F HN -0.074 nan 8.300 nan 0.000 0.580 86 D N 0.160 120.685 120.400 0.208 0.000 2.371 86 D HA 0.367 5.008 4.640 0.002 0.000 0.256 86 D C 1.276 177.610 176.300 0.057 0.000 1.193 86 D CA 1.045 55.133 54.000 0.147 0.000 0.881 86 D CB 0.763 41.662 40.800 0.164 0.000 1.143 86 D HN 0.333 nan 8.370 nan 0.000 0.473 87 G N 1.543 110.353 108.800 0.016 0.000 2.176 87 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 87 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 87 G C 0.488 175.405 174.900 0.029 0.000 0.986 87 G CA 0.032 45.130 45.100 -0.004 0.000 0.643 87 G HN 0.598 nan 8.290 nan 0.000 0.522 88 V N 0.843 120.803 119.914 0.078 0.000 2.788 88 V HA 0.219 4.340 4.120 0.002 0.000 0.307 88 V C 1.659 177.800 176.094 0.078 0.000 1.069 88 V CA 1.611 63.972 62.300 0.103 0.000 1.173 88 V CB 1.025 32.967 31.823 0.199 0.000 0.925 88 V HN 0.516 nan 8.190 nan 0.000 0.492 89 E N 2.666 122.919 120.200 0.088 0.000 2.216 89 E HA -0.030 4.321 4.350 0.002 0.000 0.192 89 E C 0.036 176.730 176.600 0.157 0.000 0.988 89 E CA 0.767 57.226 56.400 0.098 0.000 0.834 89 E CB 0.230 30.005 29.700 0.125 0.000 0.772 89 E HN 0.745 nan 8.360 nan 0.000 0.479 90 D N -0.622 119.874 120.400 0.161 0.000 2.549 90 D HA 0.145 4.786 4.640 0.002 0.000 0.251 90 D C 0.410 176.767 176.300 0.095 0.000 1.153 90 D CA -0.247 53.850 54.000 0.161 0.000 0.861 90 D CB 1.138 42.026 40.800 0.146 0.000 1.207 90 D HN -0.114 nan 8.370 nan 0.000 0.543 91 M N 1.580 121.214 119.600 0.056 0.000 2.549 91 M HA -0.096 4.385 4.480 0.002 0.000 0.260 91 M C 1.807 178.111 176.300 0.007 0.000 1.076 91 M CA 0.531 55.848 55.300 0.028 0.000 1.090 91 M CB -0.068 32.539 32.600 0.011 0.000 1.418 91 M HN 0.399 nan 8.290 nan 0.000 0.486 92 S N 0.250 115.953 115.700 0.005 0.000 2.500 92 S HA -0.114 4.357 4.470 0.002 0.000 0.239 92 S C 1.276 175.879 174.600 0.004 0.000 0.989 92 S CA 0.860 59.060 58.200 0.000 0.000 0.951 92 S CB -0.466 62.731 63.200 -0.004 0.000 0.759 92 S HN 0.575 nan 8.310 nan 0.000 0.523 93 E N 0.747 120.967 120.200 0.034 0.000 2.481 93 E HA 0.192 4.543 4.350 0.002 0.000 0.195 93 E C -0.020 176.533 176.600 -0.077 0.000 1.047 93 E CA -0.168 56.273 56.400 0.069 0.000 0.867 93 E CB -0.154 29.659 29.700 0.189 0.000 0.858 93 E HN 0.580 nan 8.360 nan 0.000 0.513 94 L N 1.228 122.327 121.223 -0.208 0.000 2.485 94 L HA -0.025 4.316 4.340 0.002 0.000 0.275 94 L C 1.436 177.936 176.870 -0.617 0.000 1.207 94 L CA -0.221 54.271 54.840 -0.580 0.000 0.855 94 L CB 0.770 42.651 42.059 -0.298 0.000 1.114 94 L HN 0.006 nan 8.230 nan 0.000 0.485 95 S N 0.748 115.848 115.700 -1.000 0.000 2.371 95 S HA -0.031 4.440 4.470 0.002 0.000 0.224 95 S C -0.068 174.233 174.600 -0.499 0.000 1.029 95 S CA 0.990 58.773 58.200 -0.695 0.000 0.978 95 S CB -0.055 62.582 63.200 -0.938 0.000 0.833 95 S HN 0.361 nan 8.310 nan 0.000 0.466 96 Y N 0.795 120.979 120.300 -0.194 0.000 2.331 96 Y HA 0.615 5.167 4.550 0.002 0.000 0.338 96 Y C -0.436 175.430 175.900 -0.056 0.000 0.976 96 Y CA -1.686 56.371 58.100 -0.072 0.000 1.137 96 Y CB 0.678 39.125 38.460 -0.021 0.000 1.172 96 Y HN -0.007 nan 8.280 nan 0.000 0.478 97 L N 6.319 127.619 121.223 0.129 0.000 2.283 97 L HA 0.528 4.869 4.340 0.002 0.000 0.281 97 L C -1.067 175.855 176.870 0.086 0.000 1.033 97 L CA -0.212 54.673 54.840 0.076 0.000 0.848 97 L CB -0.168 41.928 42.059 0.063 0.000 1.226 97 L HN 0.868 nan 8.230 nan 0.000 0.429 98 N N 0.801 119.541 118.700 0.066 0.000 2.825 98 N HA 0.311 5.052 4.740 0.002 0.000 0.253 98 N C 0.045 175.543 175.510 -0.019 0.000 1.426 98 N CA -0.796 52.276 53.050 0.036 0.000 0.851 98 N CB 0.630 39.142 38.487 0.042 0.000 1.470 98 N HN 0.321 nan 8.380 nan 0.000 0.517 99 E N -0.724 119.447 120.200 -0.049 0.000 2.031 99 E HA -0.086 4.265 4.350 0.002 0.000 0.193 99 E C -0.943 175.522 176.600 -0.226 0.000 0.994 99 E CA 1.575 57.924 56.400 -0.084 0.000 0.800 99 E CB -0.771 28.910 29.700 -0.033 0.000 0.752 99 E HN 0.586 nan 8.360 nan 0.000 0.447 100 P HA -0.112 nan 4.420 nan 0.000 0.219 100 P C 1.008 177.852 177.300 -0.760 0.000 1.150 100 P CA 1.446 63.998 63.100 -0.913 0.000 0.814 100 P CB 0.094 30.760 31.700 -1.722 0.000 0.787 101 A N 0.067 122.640 122.820 -0.411 0.000 1.898 101 A HA -0.093 4.228 4.320 0.002 0.000 0.216 101 A C 2.463 180.036 177.584 -0.019 0.000 1.181 101 A CA 1.610 53.605 52.037 -0.070 0.000 0.620 101 A CB -1.603 17.478 19.000 0.135 0.000 0.819 101 A HN 0.043 nan 8.150 nan 0.000 0.442 102 V N -1.088 118.813 119.914 -0.022 0.000 2.295 102 V HA -0.219 3.902 4.120 0.002 0.000 0.246 102 V C 2.283 178.398 176.094 0.035 0.000 1.049 102 V CA 2.100 64.412 62.300 0.020 0.000 1.024 102 V CB -0.922 30.924 31.823 0.039 0.000 0.648 102 V HN 0.632 nan 8.190 nan 0.000 0.447 103 F N 1.101 120.952 119.950 -0.164 0.000 2.126 103 F HA -0.230 4.298 4.527 0.002 0.000 0.299 103 F C 2.409 178.106 175.800 -0.171 0.000 1.096 103 F CA 2.277 60.173 58.000 -0.174 0.000 1.255 103 F CB -0.733 38.133 39.000 -0.222 0.000 0.997 103 F HN 0.378 nan 8.300 nan 0.000 0.479 104 H N -0.287 118.518 119.070 -0.443 0.000 2.387 104 H HA -0.145 4.412 4.556 0.002 0.000 0.299 104 H C 2.142 177.307 175.328 -0.271 0.000 1.090 104 H CA 2.168 57.918 56.048 -0.495 0.000 1.332 104 H CB -0.621 28.925 29.762 -0.361 0.000 1.386 104 H HN 0.326 nan 8.280 nan 0.000 0.516 105 N N -0.282 118.307 118.700 -0.185 0.000 2.120 105 N HA -0.103 4.638 4.740 0.002 0.000 0.188 105 N C 1.780 177.168 175.510 -0.202 0.000 1.024 105 N CA 1.364 54.316 53.050 -0.163 0.000 0.852 105 N CB -0.186 38.292 38.487 -0.014 0.000 1.003 105 N HN 0.416 nan 8.380 nan 0.000 0.424 106 L N 0.057 121.169 121.223 -0.186 0.000 2.141 106 L HA -0.053 4.289 4.340 0.002 0.000 0.209 106 L C 2.580 179.313 176.870 -0.228 0.000 1.094 106 L CA 0.789 55.539 54.840 -0.151 0.000 0.763 106 L CB -0.413 41.600 42.059 -0.077 0.000 0.908 106 L HN 0.257 nan 8.230 nan 0.000 0.437 107 R N 0.313 120.541 120.500 -0.453 0.000 2.075 107 R HA -0.127 4.214 4.340 0.002 0.000 0.232 107 R C 2.164 178.301 176.300 -0.272 0.000 1.126 107 R CA 1.482 57.315 56.100 -0.444 0.000 0.963 107 R CB -0.280 29.582 30.300 -0.730 0.000 0.858 107 R HN 0.134 nan 8.270 nan 0.000 0.435 108 V N 1.579 121.271 119.914 -0.370 0.000 2.287 108 V HA -0.249 3.872 4.120 0.002 0.000 0.248 108 V C 2.545 178.560 176.094 -0.132 0.000 1.053 108 V CA 2.202 64.351 62.300 -0.251 0.000 1.027 108 V CB -0.557 31.093 31.823 -0.287 0.000 0.646 108 V HN 0.416 nan 8.190 nan 0.000 0.447 109 R N -1.434 118.998 120.500 -0.113 0.000 2.075 109 R HA -0.171 4.170 4.340 0.002 0.000 0.232 109 R C 2.339 178.617 176.300 -0.038 0.000 1.126 109 R CA 1.874 57.933 56.100 -0.070 0.000 0.963 109 R CB -0.526 29.736 30.300 -0.064 0.000 0.858 109 R HN 0.573 nan 8.270 nan 0.000 0.435 110 Y N 2.295 122.503 120.300 -0.152 0.000 2.181 110 Y HA -0.200 4.352 4.550 0.002 0.000 0.288 110 Y C 1.820 177.659 175.900 -0.101 0.000 1.146 110 Y CA 1.446 59.469 58.100 -0.130 0.000 1.164 110 Y CB -0.234 38.152 38.460 -0.123 0.000 0.982 110 Y HN 0.020 nan 8.280 nan 0.000 0.515 111 N N 0.333 119.039 118.700 0.010 0.000 2.258 111 N HA -0.190 4.552 4.740 0.002 0.000 0.187 111 N C 0.895 176.345 175.510 -0.099 0.000 1.012 111 N CA 1.580 54.602 53.050 -0.047 0.000 0.870 111 N CB -0.280 38.189 38.487 -0.030 0.000 0.977 111 N HN 0.598 nan 8.380 nan 0.000 0.434 112 Q N -0.018 119.717 119.800 -0.108 0.000 2.188 112 Q HA 0.090 4.431 4.340 0.002 0.000 0.212 112 Q C -0.782 175.138 176.000 -0.133 0.000 0.846 112 Q CA -0.222 55.519 55.803 -0.104 0.000 0.989 112 Q CB 0.673 29.362 28.738 -0.082 0.000 1.114 112 Q HN 0.095 nan 8.270 nan 0.000 0.488 113 D N 0.148 120.417 120.400 -0.219 0.000 2.981 113 D HA -0.167 4.474 4.640 0.002 0.000 0.223 113 D C -0.862 175.316 176.300 -0.203 0.000 1.151 113 D CA 0.822 54.667 54.000 -0.259 0.000 0.827 113 D CB -1.249 39.452 40.800 -0.165 0.000 1.101 113 D HN 0.344 nan 8.370 nan 0.000 0.426 114 L N 1.369 122.490 121.223 -0.170 0.000 2.288 114 L HA 0.352 4.693 4.340 0.002 0.000 0.283 114 L C 2.088 178.862 176.870 -0.161 0.000 1.072 114 L CA -0.522 54.228 54.840 -0.149 0.000 0.862 114 L CB 0.404 42.399 42.059 -0.107 0.000 1.245 114 L HN 0.080 nan 8.230 nan 0.000 0.432 115 I N -1.477 118.923 120.570 -0.284 0.000 3.419 115 I HA 0.074 4.245 4.170 0.002 0.000 0.286 115 I C -0.065 175.781 176.117 -0.451 0.000 1.268 115 I CA 0.303 61.402 61.300 -0.335 0.000 1.414 115 I CB 0.008 37.712 38.000 -0.495 0.000 1.074 115 I HN 0.214 nan 8.210 nan 0.000 0.457 116 Y N 1.795 121.985 120.300 -0.182 0.000 2.330 116 Y HA 0.635 5.186 4.550 0.002 0.000 0.336 116 Y C -0.030 175.716 175.900 -0.257 0.000 1.036 116 Y CA -0.861 57.094 58.100 -0.242 0.000 1.125 116 Y CB 1.733 39.987 38.460 -0.344 0.000 1.194 116 Y HN -0.081 nan 8.280 nan 0.000 0.469 117 T N 2.746 117.231 114.554 -0.114 0.000 2.993 117 T HA 0.330 4.682 4.350 0.002 0.000 0.312 117 T C -1.364 173.209 174.700 -0.211 0.000 1.115 117 T CA -0.933 61.067 62.100 -0.167 0.000 1.027 117 T CB 0.591 69.420 68.868 -0.064 0.000 1.116 117 T HN 0.166 nan 8.240 nan 0.000 0.464 118 Y N 1.999 122.306 120.300 0.011 0.000 2.346 118 Y HA 0.420 4.971 4.550 0.002 0.000 0.330 118 Y C 1.291 177.104 175.900 -0.145 0.000 1.178 118 Y CA -0.695 57.373 58.100 -0.053 0.000 1.331 118 Y CB 0.855 39.297 38.460 -0.031 0.000 1.253 118 Y HN 0.640 nan 8.280 nan 0.000 0.529 119 S N 1.646 117.246 115.700 -0.166 0.000 2.158 119 S HA 0.628 5.099 4.470 0.002 0.000 0.160 119 S C 0.299 174.567 174.600 -0.553 0.000 1.693 119 S CA -0.114 57.884 58.200 -0.337 0.000 1.251 119 S CB -0.079 62.920 63.200 -0.335 0.000 1.153 119 S HN 1.398 nan 8.310 nan 0.000 0.439 120 G N 2.986 111.649 108.800 -0.228 0.000 2.509 120 G HA2 -0.269 3.693 3.960 0.002 0.000 0.256 120 G HA3 -0.269 3.693 3.960 0.002 0.000 0.256 120 G C 0.470 175.275 174.900 -0.159 0.000 1.152 120 G CA -0.021 44.977 45.100 -0.171 0.000 0.951 120 G HN 0.875 nan 8.290 nan 0.000 0.559 121 L N 1.086 122.271 121.223 -0.062 0.000 2.465 121 L HA 0.299 4.640 4.340 0.002 0.000 0.224 121 L C 1.283 178.312 176.870 0.266 0.000 1.145 121 L CA 0.858 55.751 54.840 0.089 0.000 0.834 121 L CB -0.628 41.541 42.059 0.183 0.000 0.944 121 L HN 0.420 nan 8.230 nan 0.000 0.451 122 F N -1.725 118.375 119.950 0.251 0.000 2.598 122 F HA 0.666 5.194 4.527 0.002 0.000 0.327 122 F C -0.589 175.433 175.800 0.370 0.000 1.057 122 F CA -1.984 56.217 58.000 0.335 0.000 0.957 122 F CB 0.763 40.004 39.000 0.401 0.000 1.278 122 F HN -0.376 nan 8.300 nan 0.000 0.484 123 L N 2.001 123.545 121.223 0.534 0.000 2.307 123 L HA 0.738 5.079 4.340 0.002 0.000 0.282 123 L C -1.071 175.983 176.870 0.307 0.000 1.051 123 L CA -0.629 54.413 54.840 0.338 0.000 0.804 123 L CB 1.569 43.783 42.059 0.258 0.000 1.197 123 L HN 0.586 nan 8.230 nan 0.000 0.431 124 V N 4.643 124.660 119.914 0.172 0.000 2.435 124 V HA 0.834 4.955 4.120 0.002 0.000 0.290 124 V C 0.017 176.172 176.094 0.101 0.000 1.030 124 V CA -0.296 62.093 62.300 0.148 0.000 0.881 124 V CB 1.253 33.138 31.823 0.103 0.000 0.983 124 V HN 0.978 nan 8.190 nan 0.000 0.445 125 A N 4.701 127.567 122.820 0.076 0.000 2.335 125 A HA 0.795 5.116 4.320 0.002 0.000 0.304 125 A C -0.969 176.558 177.584 -0.096 0.000 1.118 125 A CA -0.482 51.536 52.037 -0.032 0.000 0.757 125 A CB 1.499 20.555 19.000 0.094 0.000 1.188 125 A HN 0.622 nan 8.150 nan 0.000 0.460 126 V N 3.557 123.386 119.914 -0.142 0.000 2.347 126 V HA 0.209 4.330 4.120 0.002 0.000 0.280 126 V C 0.410 176.458 176.094 -0.076 0.000 1.021 126 V CA -0.993 61.242 62.300 -0.108 0.000 0.847 126 V CB 1.270 33.011 31.823 -0.137 0.000 0.990 126 V HN 0.913 nan 8.190 nan 0.000 0.444 127 N N 8.136 126.742 118.700 -0.156 0.000 2.411 127 N HA 0.047 4.789 4.740 0.002 0.000 0.265 127 N C -1.209 174.235 175.510 -0.109 0.000 1.266 127 N CA -1.319 51.557 53.050 -0.289 0.000 0.889 127 N CB 1.478 39.592 38.487 -0.621 0.000 1.069 127 N HN 0.341 nan 8.380 nan 0.000 0.476 128 P HA -0.025 nan 4.420 nan 0.000 0.229 128 P C 0.035 177.397 177.300 0.103 0.000 1.160 128 P CA 0.295 63.382 63.100 -0.021 0.000 0.777 128 P CB -0.086 31.536 31.700 -0.130 0.000 0.814 129 F N -0.003 119.977 119.950 0.049 0.000 3.082 129 F HA -0.275 4.253 4.527 0.002 0.000 0.272 129 F C 0.755 176.560 175.800 0.009 0.000 0.936 129 F CA 1.234 59.254 58.000 0.032 0.000 0.920 129 F CB -2.186 36.843 39.000 0.048 0.000 0.901 129 F HN 0.220 nan 8.300 nan 0.000 0.695 130 K N -2.910 117.562 120.400 0.120 0.000 2.615 130 K HA 0.775 5.096 4.320 0.002 0.000 0.291 130 K C -0.602 176.012 176.600 0.024 0.000 1.017 130 K CA -1.329 54.998 56.287 0.067 0.000 0.882 130 K CB 1.415 33.937 32.500 0.038 0.000 1.522 130 K HN -0.210 nan 8.250 nan 0.000 0.412 131 R N 0.624 121.136 120.500 0.021 0.000 2.441 131 R HA 0.521 4.862 4.340 0.002 0.000 0.284 131 R C -0.233 176.054 176.300 -0.022 0.000 1.070 131 R CA -0.407 55.705 56.100 0.019 0.000 1.047 131 R CB -0.143 30.172 30.300 0.026 0.000 1.016 131 R HN 0.518 nan 8.270 nan 0.000 0.477 132 I N 3.431 123.985 120.570 -0.027 0.000 2.533 132 I HA 0.346 4.518 4.170 0.002 0.000 0.290 132 I C -1.941 174.050 176.117 -0.210 0.000 1.056 132 I CA -2.557 58.662 61.300 -0.135 0.000 1.057 132 I CB 2.917 40.824 38.000 -0.155 0.000 1.240 132 I HN 0.510 nan 8.210 nan 0.000 0.423 133 P HA 0.182 nan 4.420 nan 0.000 0.225 133 P C 0.463 177.550 177.300 -0.356 0.000 1.768 133 P CA 0.215 63.086 63.100 -0.380 0.000 0.943 133 P CB -0.601 30.765 31.700 -0.555 0.000 1.936 134 I N -5.140 115.183 120.570 -0.411 0.000 3.974 134 I HA 0.281 4.452 4.170 0.002 0.000 0.334 134 I C -0.222 175.659 176.117 -0.393 0.000 1.437 134 I CA -0.356 60.706 61.300 -0.396 0.000 1.113 134 I CB -0.098 37.611 38.000 -0.486 0.000 1.063 134 I HN -0.176 nan 8.210 nan 0.000 0.400 135 Y N 1.629 122.013 120.300 0.140 0.000 2.716 135 Y HA 0.311 4.862 4.550 0.001 0.000 0.260 135 Y C 1.313 177.413 175.900 0.333 0.000 1.141 135 Y CA -0.922 57.346 58.100 0.281 0.000 1.168 135 Y CB -0.387 38.193 38.460 0.200 0.000 1.189 135 Y HN 0.153 nan 8.280 nan 0.000 0.549 136 T N -3.343 111.409 114.554 0.329 0.000 2.754 136 T HA 0.046 4.398 4.350 0.002 0.000 0.286 136 T C 1.289 176.126 174.700 0.228 0.000 0.997 136 T CA -0.393 61.846 62.100 0.230 0.000 0.982 136 T CB 1.069 70.026 68.868 0.149 0.000 1.027 136 T HN 0.137 nan 8.240 nan 0.000 0.529 137 Q N 0.246 120.128 119.800 0.136 0.000 2.170 137 Q HA -0.119 4.223 4.340 0.002 0.000 0.203 137 Q C 1.920 177.977 176.000 0.096 0.000 0.976 137 Q CA 1.863 57.715 55.803 0.082 0.000 0.858 137 Q CB -0.523 28.239 28.738 0.040 0.000 0.907 137 Q HN 0.848 nan 8.270 nan 0.000 0.433 138 E N -1.040 119.231 120.200 0.119 0.000 2.152 138 E HA -0.110 4.241 4.350 0.002 0.000 0.192 138 E C 1.762 178.470 176.600 0.180 0.000 0.983 138 E CA 1.139 57.610 56.400 0.118 0.000 0.818 138 E CB -0.119 29.647 29.700 0.109 0.000 0.758 138 E HN 0.327 nan 8.360 nan 0.000 0.467 139 M N 0.224 119.983 119.600 0.265 0.000 2.086 139 M HA -0.128 4.353 4.480 0.002 0.000 0.261 139 M C 2.275 178.875 176.300 0.500 0.000 1.067 139 M CA 1.124 56.677 55.300 0.421 0.000 1.116 139 M CB -0.842 32.036 32.600 0.464 0.000 1.348 139 M HN 0.057 nan 8.290 nan 0.000 0.407 140 V N 1.071 121.183 119.914 0.329 0.000 2.282 140 V HA -0.302 3.819 4.120 0.002 0.000 0.249 140 V C 2.034 178.213 176.094 0.141 0.000 1.057 140 V CA 2.112 64.459 62.300 0.078 0.000 1.032 140 V CB -0.892 30.801 31.823 -0.216 0.000 0.645 140 V HN 0.356 nan 8.190 nan 0.000 0.447 141 D N -0.028 120.421 120.400 0.081 0.000 2.123 141 D HA -0.151 4.490 4.640 0.002 0.000 0.196 141 D C 2.042 178.374 176.300 0.054 0.000 0.992 141 D CA 1.470 55.493 54.000 0.038 0.000 0.833 141 D CB -0.291 40.523 40.800 0.023 0.000 0.954 141 D HN 0.430 nan 8.370 nan 0.000 0.455 142 I N -0.273 120.342 120.570 0.074 0.000 2.286 142 I HA -0.253 3.919 4.170 0.002 0.000 0.248 142 I C 1.992 178.039 176.117 -0.116 0.000 1.115 142 I CA 0.891 62.151 61.300 -0.066 0.000 1.392 142 I CB -0.251 37.669 38.000 -0.132 0.000 1.065 142 I HN -0.098 nan 8.210 nan 0.000 0.418 143 F N 1.033 121.050 119.950 0.113 0.000 2.456 143 F HA 0.010 4.538 4.527 0.001 0.000 0.298 143 F C 1.493 177.394 175.800 0.168 0.000 1.104 143 F CA 0.384 58.467 58.000 0.137 0.000 1.435 143 F CB -0.135 38.955 39.000 0.149 0.000 1.078 143 F HN -0.139 nan 8.300 nan 0.000 0.546 144 K N 0.558 121.135 120.400 0.295 0.000 2.437 144 K HA 0.150 4.471 4.320 0.002 0.000 0.277 144 K C 1.152 177.832 176.600 0.133 0.000 1.073 144 K CA 0.976 57.383 56.287 0.200 0.000 1.105 144 K CB -0.269 32.255 32.500 0.039 0.000 0.881 144 K HN 0.415 nan 8.250 nan 0.000 0.475 145 G N 3.542 112.439 108.800 0.162 0.000 2.179 145 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 145 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 145 G C -0.246 174.696 174.900 0.070 0.000 0.977 145 G CA -0.083 45.076 45.100 0.098 0.000 0.641 145 G HN 0.571 nan 8.290 nan 0.000 0.533 146 R N 0.809 121.358 120.500 0.082 0.000 2.390 146 R HA 0.493 4.834 4.340 0.002 0.000 0.291 146 R C 0.962 177.299 176.300 0.062 0.000 1.070 146 R CA -0.580 55.545 56.100 0.041 0.000 1.014 146 R CB 0.419 30.713 30.300 -0.010 0.000 1.007 146 R HN 0.464 nan 8.270 nan 0.000 0.466 147 R N 1.209 121.729 120.500 0.034 0.000 2.738 147 R HA 0.100 4.441 4.340 0.002 0.000 0.268 147 R C 1.567 177.896 176.300 0.048 0.000 1.062 147 R CA -0.282 55.836 56.100 0.031 0.000 1.158 147 R CB 0.672 30.979 30.300 0.010 0.000 1.046 147 R HN 0.537 nan 8.270 nan 0.000 0.493 148 R N 1.480 121.996 120.500 0.027 0.000 2.091 148 R HA -0.191 4.150 4.340 0.002 0.000 0.238 148 R C 1.475 177.792 176.300 0.028 0.000 1.136 148 R CA 2.193 58.302 56.100 0.016 0.000 0.959 148 R CB -0.162 30.054 30.300 -0.140 0.000 0.856 148 R HN 0.664 nan 8.270 nan 0.000 0.437 149 N N 0.158 118.858 118.700 -0.001 0.000 2.515 149 N HA -0.112 4.630 4.740 0.002 0.000 0.185 149 N C 0.471 176.014 175.510 0.055 0.000 1.109 149 N CA 0.878 53.944 53.050 0.027 0.000 0.903 149 N CB 0.022 38.513 38.487 0.006 0.000 0.969 149 N HN 0.379 nan 8.380 nan 0.000 0.450 150 E N -0.138 120.091 120.200 0.048 0.000 2.489 150 E HA 0.082 4.433 4.350 0.002 0.000 0.193 150 E C 0.030 176.642 176.600 0.019 0.000 1.057 150 E CA 0.065 56.484 56.400 0.031 0.000 0.866 150 E CB 0.538 30.241 29.700 0.005 0.000 0.916 150 E HN 0.381 nan 8.360 nan 0.000 0.500 151 V N -3.209 116.754 119.914 0.081 0.000 3.188 151 V HA 0.724 4.846 4.120 0.002 0.000 0.305 151 V C -0.379 175.869 176.094 0.258 0.000 1.232 151 V CA -1.432 60.927 62.300 0.098 0.000 1.043 151 V CB 1.354 33.117 31.823 -0.101 0.000 1.068 151 V HN -0.051 nan 8.190 nan 0.000 0.439 152 A N 1.389 124.388 122.820 0.298 0.000 2.366 152 A HA 0.759 5.080 4.320 0.002 0.000 0.249 152 A C -2.431 175.346 177.584 0.322 0.000 1.084 152 A CA -1.285 50.883 52.037 0.218 0.000 0.794 152 A CB -0.615 18.378 19.000 -0.012 0.000 1.034 152 A HN 0.815 nan 8.150 nan 0.000 0.491 153 P HA 0.189 nan 4.420 nan 0.000 0.265 153 P C -0.463 176.761 177.300 -0.126 0.000 1.193 153 P CA 0.890 63.843 63.100 -0.244 0.000 0.765 153 P CB 0.266 31.606 31.700 -0.600 0.000 0.823 154 H N 2.087 120.884 119.070 -0.455 0.000 3.094 154 H HA 0.107 4.665 4.556 0.002 0.000 0.335 154 H C 0.396 175.123 175.328 -1.001 0.000 1.254 154 H CA -0.565 54.920 56.048 -0.939 0.000 1.240 154 H CB 1.233 30.391 29.762 -1.007 0.000 1.936 154 H HN 0.198 nan 8.280 nan 0.000 0.536 155 I N 3.368 123.198 120.570 -1.233 0.000 2.264 155 I HA -0.228 3.943 4.170 0.002 0.000 0.248 155 I C 1.543 177.530 176.117 -0.217 0.000 1.111 155 I CA 1.390 62.375 61.300 -0.525 0.000 1.382 155 I CB -0.454 37.314 38.000 -0.388 0.000 1.060 155 I HN 0.447 nan 8.210 nan 0.000 0.418 156 F N 1.086 120.823 119.950 -0.356 0.000 2.154 156 F HA -0.214 4.314 4.527 0.002 0.000 0.301 156 F C 2.600 177.819 175.800 -0.969 0.000 1.087 156 F CA 0.979 58.347 58.000 -1.053 0.000 1.274 156 F CB -1.892 36.236 39.000 -1.453 0.000 1.009 156 F HN 0.201 nan 8.300 nan 0.000 0.485 157 A N -0.094 122.487 122.820 -0.399 0.000 1.898 157 A HA -0.128 4.193 4.320 0.002 0.000 0.216 157 A C 2.327 179.900 177.584 -0.019 0.000 1.181 157 A CA 1.354 53.381 52.037 -0.017 0.000 0.620 157 A CB -1.041 18.139 19.000 0.300 0.000 0.819 157 A HN 0.381 nan 8.150 nan 0.000 0.442 158 I N -0.595 119.960 120.570 -0.025 0.000 2.546 158 I HA -0.146 4.026 4.170 0.002 0.000 0.255 158 I C 2.231 178.277 176.117 -0.118 0.000 1.163 158 I CA 1.194 62.492 61.300 -0.002 0.000 1.457 158 I CB 0.073 38.135 38.000 0.104 0.000 1.092 158 I HN 0.244 nan 8.210 nan 0.000 0.434 159 S N 0.168 115.775 115.700 -0.154 0.000 2.368 159 S HA -0.221 4.250 4.470 0.002 0.000 0.224 159 S C 1.762 176.342 174.600 -0.034 0.000 1.029 159 S CA 1.487 59.617 58.200 -0.116 0.000 0.988 159 S CB -0.351 62.779 63.200 -0.117 0.000 0.838 159 S HN 0.560 nan 8.310 nan 0.000 0.462 160 D N 1.044 121.392 120.400 -0.087 0.000 2.117 160 D HA -0.083 4.558 4.640 0.002 0.000 0.197 160 D C 1.952 178.307 176.300 0.092 0.000 0.987 160 D CA 0.880 54.977 54.000 0.163 0.000 0.829 160 D CB 0.025 40.937 40.800 0.186 0.000 0.961 160 D HN 0.172 nan 8.370 nan 0.000 0.460 161 V N 1.467 121.380 119.914 -0.003 0.000 2.295 161 V HA -0.256 3.865 4.120 0.002 0.000 0.246 161 V C 2.704 178.734 176.094 -0.106 0.000 1.049 161 V CA 1.894 64.175 62.300 -0.031 0.000 1.024 161 V CB -0.751 31.064 31.823 -0.013 0.000 0.648 161 V HN 0.249 nan 8.190 nan 0.000 0.447 162 A N -1.115 121.534 122.820 -0.284 0.000 1.933 162 A HA -0.273 4.048 4.320 0.002 0.000 0.218 162 A C 2.161 179.663 177.584 -0.136 0.000 1.175 162 A CA 2.083 53.893 52.037 -0.378 0.000 0.628 162 A CB -0.763 17.874 19.000 -0.604 0.000 0.814 162 A HN 0.653 nan 8.150 nan 0.000 0.444 163 Y N 0.777 120.959 120.300 -0.196 0.000 2.181 163 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 163 Y C 2.367 178.119 175.900 -0.245 0.000 1.146 163 Y CA 1.857 59.810 58.100 -0.245 0.000 1.164 163 Y CB -0.129 38.237 38.460 -0.156 0.000 0.982 163 Y HN 0.195 nan 8.280 nan 0.000 0.515 164 R N -0.231 120.112 120.500 -0.263 0.000 2.092 164 R HA -0.089 4.252 4.340 0.002 0.000 0.231 164 R C 2.413 178.548 176.300 -0.275 0.000 1.119 164 R CA 1.273 57.189 56.100 -0.307 0.000 0.970 164 R CB -1.323 28.895 30.300 -0.138 0.000 0.864 164 R HN 0.297 nan 8.270 nan 0.000 0.440 165 S N 1.400 116.989 115.700 -0.186 0.000 2.382 165 S HA -0.092 4.379 4.470 0.002 0.000 0.228 165 S C 1.853 176.315 174.600 -0.230 0.000 1.027 165 S CA 1.202 59.314 58.200 -0.146 0.000 0.991 165 S CB -0.168 63.019 63.200 -0.022 0.000 0.823 165 S HN 0.311 nan 8.310 nan 0.000 0.469 166 M N 1.042 120.458 119.600 -0.307 0.000 2.080 166 M HA -0.113 4.368 4.480 0.002 0.000 0.260 166 M C 1.734 177.672 176.300 -0.603 0.000 1.068 166 M CA 1.547 56.587 55.300 -0.433 0.000 1.109 166 M CB -0.268 32.053 32.600 -0.465 0.000 1.342 166 M HN 0.281 nan 8.290 nan 0.000 0.405 167 L N -0.123 120.732 121.223 -0.613 0.000 1.988 167 L HA -0.228 4.113 4.340 0.002 0.000 0.207 167 L C 2.120 178.760 176.870 -0.384 0.000 1.071 167 L CA 1.337 55.843 54.840 -0.556 0.000 0.744 167 L CB -1.157 40.554 42.059 -0.580 0.000 0.893 167 L HN 0.271 nan 8.230 nan 0.000 0.433 168 D N 0.156 120.372 120.400 -0.305 0.000 2.149 168 D HA -0.172 4.470 4.640 0.002 0.000 0.198 168 D C 1.342 177.534 176.300 -0.180 0.000 0.990 168 D CA 1.308 55.185 54.000 -0.206 0.000 0.839 168 D CB -0.228 40.475 40.800 -0.161 0.000 0.948 168 D HN 0.374 nan 8.370 nan 0.000 0.460 169 D N -0.499 119.780 120.400 -0.202 0.000 2.398 169 D HA 0.093 4.734 4.640 0.002 0.000 0.210 169 D C 0.180 176.381 176.300 -0.164 0.000 1.094 169 D CA -0.170 53.738 54.000 -0.152 0.000 0.839 169 D CB 0.260 40.988 40.800 -0.120 0.000 0.963 169 D HN 0.092 nan 8.370 nan 0.000 0.506 170 R N 0.434 120.765 120.500 -0.282 0.000 3.322 170 R HA -0.240 4.101 4.340 0.002 0.000 0.253 170 R C -0.119 176.123 176.300 -0.095 0.000 0.987 170 R CA 0.468 56.390 56.100 -0.298 0.000 0.666 170 R CB -1.893 28.397 30.300 -0.016 0.000 1.072 170 R HN 0.262 nan 8.270 nan 0.000 0.447 171 Q N 0.533 120.220 119.800 -0.188 0.000 2.347 171 Q HA 0.331 4.672 4.340 0.002 0.000 0.271 171 Q C -0.903 175.024 176.000 -0.122 0.000 1.064 171 Q CA -0.882 54.879 55.803 -0.071 0.000 0.800 171 Q CB 1.249 29.942 28.738 -0.075 0.000 1.304 171 Q HN 0.124 nan 8.270 nan 0.000 0.438 172 N N 2.974 121.595 118.700 -0.133 0.000 2.492 172 N HA 0.118 4.859 4.740 0.002 0.000 0.260 172 N C -0.717 174.627 175.510 -0.277 0.000 1.215 172 N CA 0.177 53.001 53.050 -0.377 0.000 0.923 172 N CB 0.655 38.639 38.487 -0.839 0.000 1.092 172 N HN 0.577 nan 8.380 nan 0.000 0.448 173 Q N 0.082 119.742 119.800 -0.233 0.000 2.351 173 Q HA 0.542 4.883 4.340 0.002 0.000 0.273 173 Q C -0.385 175.653 176.000 0.063 0.000 1.077 173 Q CA -0.751 55.041 55.803 -0.019 0.000 0.843 173 Q CB 1.951 30.731 28.738 0.070 0.000 1.367 173 Q HN 0.711 nan 8.270 nan 0.000 0.449 174 S N 0.172 115.964 115.700 0.153 0.000 2.548 174 S HA 0.739 5.210 4.470 0.002 0.000 0.286 174 S C -0.983 173.710 174.600 0.155 0.000 1.098 174 S CA -0.771 57.545 58.200 0.192 0.000 0.930 174 S CB 1.194 64.553 63.200 0.266 0.000 1.070 174 S HN 0.346 nan 8.310 nan 0.000 0.480 175 L N 2.073 123.361 121.223 0.109 0.000 2.319 175 L HA 0.546 4.887 4.340 0.002 0.000 0.281 175 L C -0.993 175.909 176.870 0.055 0.000 1.005 175 L CA -0.317 54.563 54.840 0.067 0.000 0.828 175 L CB 1.397 43.486 42.059 0.050 0.000 1.227 175 L HN 0.699 nan 8.230 nan 0.000 0.415 176 L N 5.787 127.005 121.223 -0.009 0.000 2.294 176 L HA 0.521 4.862 4.340 0.002 0.000 0.283 176 L C -0.565 176.392 176.870 0.144 0.000 1.015 176 L CA -0.343 54.525 54.840 0.046 0.000 0.831 176 L CB 1.131 43.149 42.059 -0.068 0.000 1.217 176 L HN 0.480 nan 8.230 nan 0.000 0.420 177 I N 3.139 123.789 120.570 0.134 0.000 2.306 177 I HA 0.234 4.406 4.170 0.002 0.000 0.288 177 I C 0.707 176.897 176.117 0.121 0.000 1.036 177 I CA -0.237 61.141 61.300 0.130 0.000 1.221 177 I CB 1.457 39.515 38.000 0.097 0.000 1.385 177 I HN 0.577 nan 8.210 nan 0.000 0.472 178 T N 2.189 116.815 114.554 0.120 0.000 2.927 178 T HA 0.912 5.263 4.350 0.002 0.000 0.281 178 T C 0.066 174.807 174.700 0.068 0.000 0.998 178 T CA -0.750 61.402 62.100 0.088 0.000 1.019 178 T CB 2.140 71.033 68.868 0.041 0.000 1.061 178 T HN 0.891 nan 8.240 nan 0.000 0.518 179 G N 0.640 109.488 108.800 0.080 0.000 2.376 179 G HA2 0.407 4.368 3.960 0.002 0.000 0.302 179 G HA3 0.407 4.368 3.960 0.002 0.000 0.302 179 G C -1.004 173.958 174.900 0.104 0.000 1.586 179 G CA -0.600 44.542 45.100 0.070 0.000 0.907 179 G HN 1.067 nan 8.290 nan 0.000 0.655 180 E N -0.159 120.099 120.200 0.096 0.000 2.391 180 E HA 0.512 4.863 4.350 0.002 0.000 0.255 180 E C 0.639 177.295 176.600 0.094 0.000 1.187 180 E CA -0.049 56.433 56.400 0.136 0.000 0.941 180 E CB 0.843 30.613 29.700 0.117 0.000 1.010 180 E HN 0.586 nan 8.360 nan 0.000 0.458 181 S N 0.040 115.786 115.700 0.076 0.000 2.563 181 S HA 0.284 4.755 4.470 0.002 0.000 0.294 181 S C 1.070 175.726 174.600 0.093 0.000 1.279 181 S CA 0.731 58.967 58.200 0.061 0.000 1.069 181 S CB -0.563 62.651 63.200 0.022 0.000 0.828 181 S HN 1.051 nan 8.310 nan 0.000 0.497 182 G N 3.130 111.993 108.800 0.105 0.000 2.176 182 G HA2 -0.236 3.725 3.960 0.002 0.000 0.253 182 G HA3 -0.236 3.725 3.960 0.002 0.000 0.253 182 G C 0.888 175.837 174.900 0.082 0.000 0.979 182 G CA 0.419 45.613 45.100 0.157 0.000 0.641 182 G HN 1.409 nan 8.290 nan 0.000 0.530 183 A N -0.399 122.439 122.820 0.031 0.000 2.016 183 A HA 0.534 4.855 4.320 0.002 0.000 0.217 183 A C 2.465 179.989 177.584 -0.100 0.000 1.162 183 A CA 2.361 54.379 52.037 -0.032 0.000 0.662 183 A CB -0.253 18.748 19.000 0.002 0.000 0.812 183 A HN 2.426 nan 8.150 nan 0.000 0.450 184 G N -1.376 107.384 108.800 -0.066 0.000 2.200 184 G HA2 -0.130 3.832 3.960 0.002 0.000 0.145 184 G HA3 -0.130 3.832 3.960 0.002 0.000 0.145 184 G C 0.765 175.652 174.900 -0.020 0.000 1.021 184 G CA 0.391 45.445 45.100 -0.077 0.000 0.720 184 G HN 0.369 nan 8.290 nan 0.000 0.494 185 K N -0.056 120.348 120.400 0.007 0.000 2.026 185 K HA -0.039 4.282 4.320 0.002 0.000 0.208 185 K C 2.478 179.089 176.600 0.018 0.000 1.048 185 K CA 1.833 58.135 56.287 0.026 0.000 0.929 185 K CB -0.218 32.304 32.500 0.036 0.000 0.713 185 K HN 0.259 nan 8.250 nan 0.000 0.439 186 T N 1.304 115.865 114.554 0.011 0.000 2.812 186 T HA -0.075 4.276 4.350 0.002 0.000 0.264 186 T C 1.630 176.333 174.700 0.004 0.000 1.042 186 T CA 1.023 63.130 62.100 0.012 0.000 1.140 186 T CB -0.027 68.855 68.868 0.023 0.000 0.870 186 T HN 0.169 nan 8.240 nan 0.000 0.445 187 E N 1.588 121.780 120.200 -0.014 0.000 2.077 187 E HA -0.051 4.300 4.350 0.002 0.000 0.193 187 E C 2.224 178.782 176.600 -0.070 0.000 0.989 187 E CA 0.753 57.121 56.400 -0.054 0.000 0.800 187 E CB -0.448 29.203 29.700 -0.082 0.000 0.746 187 E HN 0.457 nan 8.360 nan 0.000 0.452 188 N N 0.323 119.006 118.700 -0.029 0.000 2.223 188 N HA -0.090 4.651 4.740 0.002 0.000 0.185 188 N C 1.793 177.315 175.510 0.019 0.000 1.016 188 N CA 1.205 54.258 53.050 0.005 0.000 0.863 188 N CB -0.177 38.346 38.487 0.060 0.000 0.983 188 N HN 0.136 nan 8.380 nan 0.000 0.429 189 T N 1.689 116.255 114.554 0.021 0.000 2.674 189 T HA -0.091 4.260 4.350 0.002 0.000 0.265 189 T C 1.889 176.606 174.700 0.028 0.000 1.039 189 T CA 1.106 63.222 62.100 0.028 0.000 1.150 189 T CB -0.048 68.833 68.868 0.023 0.000 0.864 189 T HN 0.260 nan 8.240 nan 0.000 0.427 190 K N 0.626 121.036 120.400 0.016 0.000 2.113 190 K HA -0.136 4.186 4.320 0.002 0.000 0.208 190 K C 2.357 178.981 176.600 0.039 0.000 1.047 190 K CA 1.048 57.346 56.287 0.018 0.000 0.928 190 K CB -0.026 32.475 32.500 0.001 0.000 0.716 190 K HN 0.110 nan 8.250 nan 0.000 0.446 191 K N 0.546 120.963 120.400 0.027 0.000 2.097 191 K HA -0.082 4.239 4.320 0.002 0.000 0.206 191 K C 2.124 178.898 176.600 0.290 0.000 1.049 191 K CA 0.851 57.236 56.287 0.164 0.000 0.933 191 K CB -0.631 31.898 32.500 0.048 0.000 0.717 191 K HN 0.001 nan 8.250 nan 0.000 0.442 192 V N 1.729 121.745 119.914 0.171 0.000 2.295 192 V HA -0.216 3.906 4.120 0.002 0.000 0.246 192 V C 2.249 178.430 176.094 0.146 0.000 1.049 192 V CA 1.299 63.697 62.300 0.165 0.000 1.024 192 V CB -0.374 31.502 31.823 0.089 0.000 0.648 192 V HN 0.099 nan 8.190 nan 0.000 0.447 193 I N -0.101 120.522 120.570 0.087 0.000 2.202 193 I HA -0.226 3.946 4.170 0.002 0.000 0.242 193 I C 2.510 178.645 176.117 0.030 0.000 1.091 193 I CA 1.368 62.693 61.300 0.042 0.000 1.368 193 I CB -1.493 36.516 38.000 0.015 0.000 1.058 193 I HN 0.440 nan 8.210 nan 0.000 0.410 194 Q N 0.073 119.907 119.800 0.057 0.000 2.096 194 Q HA -0.299 4.043 4.340 0.002 0.000 0.208 194 Q C 2.487 178.452 176.000 -0.058 0.000 0.993 194 Q CA 2.274 58.094 55.803 0.029 0.000 0.862 194 Q CB -0.380 28.424 28.738 0.111 0.000 0.915 194 Q HN 0.542 nan 8.270 nan 0.000 0.416 195 Y N 0.593 120.797 120.300 -0.161 0.000 2.133 195 Y HA -0.169 4.383 4.550 0.002 0.000 0.287 195 Y C 2.024 177.775 175.900 -0.247 0.000 1.134 195 Y CA 1.574 59.454 58.100 -0.367 0.000 1.133 195 Y CB -0.270 37.941 38.460 -0.414 0.000 0.987 195 Y HN 0.089 nan 8.280 nan 0.000 0.502 196 L N -0.336 120.854 121.223 -0.055 0.000 2.083 196 L HA -0.234 4.108 4.340 0.002 0.000 0.209 196 L C 2.724 179.484 176.870 -0.183 0.000 1.083 196 L CA 1.190 55.963 54.840 -0.112 0.000 0.752 196 L CB -0.964 41.154 42.059 0.097 0.000 0.899 196 L HN 0.368 nan 8.230 nan 0.000 0.433 197 A N -1.009 121.726 122.820 -0.142 0.000 1.930 197 A HA -0.206 4.115 4.320 0.002 0.000 0.217 197 A C 2.539 180.027 177.584 -0.161 0.000 1.175 197 A CA 1.923 53.883 52.037 -0.127 0.000 0.627 197 A CB -0.558 18.385 19.000 -0.096 0.000 0.815 197 A HN 0.371 nan 8.150 nan 0.000 0.443 198 S N -0.237 115.320 115.700 -0.238 0.000 2.338 198 S HA -0.146 4.325 4.470 0.002 0.000 0.218 198 S C 2.043 176.457 174.600 -0.310 0.000 1.032 198 S CA 2.140 60.183 58.200 -0.262 0.000 0.999 198 S CB -0.763 62.244 63.200 -0.323 0.000 0.905 198 S HN 1.008 nan 8.310 nan 0.000 0.439 199 V N -0.297 119.309 119.914 -0.512 0.000 2.809 199 V HA 0.379 4.500 4.120 0.002 0.000 0.256 199 V C 1.853 177.759 176.094 -0.313 0.000 1.080 199 V CA 1.447 63.473 62.300 -0.458 0.000 1.102 199 V CB -0.862 30.571 31.823 -0.650 0.000 0.705 199 V HN 0.524 nan 8.190 nan 0.000 0.475 200 A N 0.334 122.990 122.820 -0.273 0.000 2.430 200 A HA 0.662 4.983 4.320 0.002 0.000 0.243 200 A C 1.312 178.988 177.584 0.154 0.000 1.254 200 A CA 0.403 52.405 52.037 -0.059 0.000 0.914 200 A CB -0.623 18.430 19.000 0.089 0.000 0.998 200 A HN 0.722 nan 8.150 nan 0.000 0.515 201 G N -0.105 108.733 108.800 0.062 0.000 2.606 201 G HA2 0.450 4.411 3.960 0.002 0.000 0.252 201 G HA3 0.450 4.411 3.960 0.002 0.000 0.252 201 G C 0.149 175.157 174.900 0.180 0.000 1.206 201 G CA -0.502 44.649 45.100 0.085 0.000 0.861 201 G HN 0.486 nan 8.290 nan 0.000 0.561 210 V N 0.596 120.482 119.914 -0.047 0.000 2.307 210 V HA 0.135 4.257 4.120 0.002 0.000 0.245 210 V C 2.450 178.511 176.094 -0.054 0.000 1.045 210 V CA 2.466 64.738 62.300 -0.047 0.000 1.024 210 V CB -0.341 31.452 31.823 -0.050 0.000 0.651 210 V HN 0.423 nan 8.190 nan 0.000 0.449 211 L N 0.081 121.267 121.223 -0.061 0.000 2.012 211 L HA -0.228 4.113 4.340 0.002 0.000 0.210 211 L C 2.490 179.319 176.870 -0.068 0.000 1.073 211 L CA 2.703 57.501 54.840 -0.070 0.000 0.748 211 L CB -0.609 41.406 42.059 -0.074 0.000 0.891 211 L HN 0.580 nan 8.230 nan 0.000 0.431 212 E N -0.665 119.498 120.200 -0.061 0.000 2.085 212 E HA -0.248 4.103 4.350 0.002 0.000 0.194 212 E C 2.241 178.812 176.600 -0.048 0.000 0.994 212 E CA 1.255 57.620 56.400 -0.059 0.000 0.801 212 E CB -0.289 29.379 29.700 -0.054 0.000 0.743 212 E HN 0.433 nan 8.360 nan 0.000 0.453 213 Q N 0.503 120.279 119.800 -0.041 0.000 2.084 213 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 213 Q C 2.031 178.012 176.000 -0.031 0.000 0.978 213 Q CA 1.507 57.292 55.803 -0.030 0.000 0.844 213 Q CB -0.185 28.538 28.738 -0.025 0.000 0.898 213 Q HN 0.447 nan 8.270 nan 0.000 0.426 214 Q N -0.587 119.187 119.800 -0.044 0.000 2.167 214 Q HA -0.062 4.280 4.340 0.002 0.000 0.202 214 Q C 2.084 178.054 176.000 -0.049 0.000 0.970 214 Q CA 0.898 56.672 55.803 -0.049 0.000 0.855 214 Q CB -0.036 28.659 28.738 -0.071 0.000 0.911 214 Q HN 0.398 nan 8.270 nan 0.000 0.438 215 I N 0.033 120.569 120.570 -0.057 0.000 2.252 215 I HA -0.249 3.923 4.170 0.002 0.000 0.245 215 I C 1.663 177.761 176.117 -0.032 0.000 1.102 215 I CA 0.693 61.959 61.300 -0.057 0.000 1.385 215 I CB -0.060 37.895 38.000 -0.074 0.000 1.064 215 I HN 0.202 nan 8.210 nan 0.000 0.414 216 L N -0.051 121.159 121.223 -0.022 0.000 2.179 216 L HA -0.097 4.245 4.340 0.002 0.000 0.208 216 L C 2.344 179.223 176.870 0.014 0.000 1.096 216 L CA 1.583 56.422 54.840 -0.002 0.000 0.779 216 L CB -0.992 41.066 42.059 -0.002 0.000 0.922 216 L HN 0.260 nan 8.230 nan 0.000 0.443 217 Q N -0.930 118.876 119.800 0.011 0.000 2.451 217 Q HA 0.123 4.464 4.340 0.002 0.000 0.206 217 Q C 2.218 178.243 176.000 0.042 0.000 0.947 217 Q CA 0.807 56.627 55.803 0.029 0.000 0.937 217 Q CB -0.060 28.692 28.738 0.023 0.000 1.025 217 Q HN 0.451 nan 8.270 nan 0.000 0.511 218 A N 1.271 124.106 122.820 0.025 0.000 1.940 218 A HA -0.256 4.065 4.320 0.002 0.000 0.219 218 A C 1.943 179.568 177.584 0.067 0.000 1.176 218 A CA 1.841 53.894 52.037 0.027 0.000 0.631 218 A CB -0.538 18.458 19.000 -0.006 0.000 0.814 218 A HN 0.341 nan 8.150 nan 0.000 0.446 219 N N -0.203 118.544 118.700 0.079 0.000 2.058 219 N HA -0.080 4.662 4.740 0.002 0.000 0.191 219 N C -1.073 174.533 175.510 0.161 0.000 1.037 219 N CA 1.917 55.041 53.050 0.122 0.000 0.848 219 N CB -0.677 37.872 38.487 0.104 0.000 1.021 219 N HN 0.309 nan 8.380 nan 0.000 0.422 220 P HA -0.079 nan 4.420 nan 0.000 0.219 220 P C 1.043 178.468 177.300 0.208 0.000 1.146 220 P CA 1.030 64.224 63.100 0.157 0.000 0.808 220 P CB 0.051 31.818 31.700 0.111 0.000 0.779 221 I N -1.216 119.467 120.570 0.188 0.000 2.193 221 I HA -0.198 3.973 4.170 0.002 0.000 0.240 221 I C 2.410 178.718 176.117 0.319 0.000 1.084 221 I CA 1.218 62.660 61.300 0.236 0.000 1.365 221 I CB -0.779 37.270 38.000 0.081 0.000 1.064 221 I HN -0.152 nan 8.210 nan 0.000 0.410 222 L N 0.450 121.802 121.223 0.215 0.000 2.042 222 L HA -0.233 4.109 4.340 0.002 0.000 0.210 222 L C 2.535 179.708 176.870 0.505 0.000 1.076 222 L CA 1.585 56.599 54.840 0.290 0.000 0.749 222 L CB -0.691 41.562 42.059 0.324 0.000 0.893 222 L HN 0.294 nan 8.230 nan 0.000 0.432 223 E N 0.102 120.572 120.200 0.449 0.000 2.106 223 E HA -0.182 4.169 4.350 0.002 0.000 0.192 223 E C 2.330 179.215 176.600 0.474 0.000 0.984 223 E CA 1.018 57.700 56.400 0.470 0.000 0.806 223 E CB -0.157 29.762 29.700 0.364 0.000 0.750 223 E HN 0.512 nan 8.360 nan 0.000 0.458 224 A N 0.600 123.657 122.820 0.394 0.000 1.933 224 A HA -0.146 4.176 4.320 0.002 0.000 0.218 224 A C 1.701 179.355 177.584 0.116 0.000 1.175 224 A CA 1.217 53.407 52.037 0.255 0.000 0.628 224 A CB -0.448 18.610 19.000 0.097 0.000 0.814 224 A HN 0.172 nan 8.150 nan 0.000 0.444 225 F N -1.279 118.826 119.950 0.258 0.000 2.656 225 F HA 0.254 4.782 4.527 0.002 0.000 0.291 225 F C 2.258 178.056 175.800 -0.003 0.000 1.122 225 F CA 0.696 58.804 58.000 0.180 0.000 1.427 225 F CB 0.123 39.202 39.000 0.131 0.000 1.125 225 F HN 0.270 nan 8.300 nan 0.000 0.583 226 G N -1.163 107.824 108.800 0.311 0.000 3.192 226 G HA2 0.108 4.070 3.960 0.002 0.000 0.239 226 G HA3 0.108 4.070 3.960 0.002 0.000 0.239 226 G C -0.050 175.196 174.900 0.577 0.000 1.084 226 G CA -0.062 45.106 45.100 0.113 0.000 0.784 226 G HN 0.067 nan 8.290 nan 0.000 0.540 227 N N 0.134 119.127 118.700 0.489 0.000 2.335 227 N HA 0.792 5.533 4.740 0.002 0.000 0.304 227 N C -0.532 174.845 175.510 -0.222 0.000 1.135 227 N CA -0.103 53.096 53.050 0.249 0.000 0.817 227 N CB 2.205 40.872 38.487 0.301 0.000 1.294 227 N HN 0.212 nan 8.380 nan 0.000 0.497 228 A N 0.120 122.762 122.820 -0.296 0.000 2.612 228 A HA 0.477 4.798 4.320 0.002 0.000 0.293 228 A C -1.169 176.319 177.584 -0.159 0.000 1.075 228 A CA -0.798 50.961 52.037 -0.463 0.000 0.680 228 A CB 1.126 19.830 19.000 -0.494 0.000 1.279 228 A HN 0.540 nan 8.150 nan 0.000 0.411 229 K N 1.403 121.758 120.400 -0.075 0.000 2.378 229 K HA 0.381 4.702 4.320 0.002 0.000 0.288 229 K C 0.282 176.833 176.600 -0.082 0.000 1.057 229 K CA 0.676 56.951 56.287 -0.019 0.000 0.971 229 K CB 0.181 32.664 32.500 -0.029 0.000 0.975 229 K HN 0.898 nan 8.250 nan 0.000 0.475 230 T N -0.116 114.422 114.554 -0.026 0.000 2.889 230 T HA 0.139 4.490 4.350 0.002 0.000 0.278 230 T C 1.384 176.079 174.700 -0.008 0.000 0.995 230 T CA -0.205 61.862 62.100 -0.054 0.000 0.966 230 T CB 1.174 70.087 68.868 0.075 0.000 1.237 230 T HN 0.587 nan 8.240 nan 0.000 0.591 231 T N -1.645 112.907 114.554 -0.005 0.000 3.072 231 T HA 0.066 4.417 4.350 0.002 0.000 0.266 231 T C 1.583 176.347 174.700 0.107 0.000 1.127 231 T CA 0.219 62.341 62.100 0.036 0.000 1.107 231 T CB -0.249 68.646 68.868 0.046 0.000 0.910 231 T HN 0.587 nan 8.240 nan 0.000 0.513 232 R N 0.714 121.327 120.500 0.189 0.000 2.237 232 R HA 0.300 4.641 4.340 0.002 0.000 0.195 232 R C 0.110 176.487 176.300 0.129 0.000 0.956 232 R CA 0.147 56.337 56.100 0.150 0.000 1.029 232 R CB 0.112 30.507 30.300 0.159 0.000 0.972 232 R HN 0.335 nan 8.270 nan 0.000 0.493 233 N N -0.113 118.662 118.700 0.125 0.000 2.554 233 N HA 0.077 4.818 4.740 0.002 0.000 0.271 233 N C -0.796 174.780 175.510 0.111 0.000 1.081 233 N CA -0.288 52.844 53.050 0.136 0.000 0.994 233 N CB 0.910 39.488 38.487 0.152 0.000 1.641 233 N HN -0.134 nan 8.380 nan 0.000 0.511 234 N N 1.468 120.231 118.700 0.105 0.000 2.453 234 N HA -0.107 4.635 4.740 0.002 0.000 0.183 234 N C -0.168 175.447 175.510 0.176 0.000 1.041 234 N CA 0.565 53.673 53.050 0.097 0.000 0.900 234 N CB 0.060 38.586 38.487 0.064 0.000 0.961 234 N HN 0.395 nan 8.380 nan 0.000 0.443 235 N N 0.343 119.157 118.700 0.190 0.000 2.610 235 N HA 0.222 4.963 4.740 0.002 0.000 0.307 235 N C -1.326 174.304 175.510 0.200 0.000 1.813 235 N CA -0.292 52.920 53.050 0.270 0.000 0.901 235 N CB 0.382 39.005 38.487 0.227 0.000 1.354 235 N HN 0.032 nan 8.380 nan 0.000 0.491 236 A N 0.227 123.134 122.820 0.145 0.000 2.488 236 A HA 0.345 4.666 4.320 0.002 0.000 0.249 236 A C 0.401 178.056 177.584 0.118 0.000 1.083 236 A CA -0.000 52.106 52.037 0.116 0.000 0.768 236 A CB 0.069 19.136 19.000 0.110 0.000 1.017 236 A HN 0.391 nan 8.150 nan 0.000 0.496 237 S N 2.127 117.878 115.700 0.085 0.000 2.510 237 S HA 0.201 4.672 4.470 0.002 0.000 0.279 237 S C 0.881 175.533 174.600 0.086 0.000 1.284 237 S CA -0.388 57.833 58.200 0.035 0.000 1.059 237 S CB 0.374 63.492 63.200 -0.137 0.000 0.901 237 S HN 0.608 nan 8.310 nan 0.000 0.491 238 R N 1.759 122.408 120.500 0.247 0.000 2.432 238 R HA 0.242 4.584 4.340 0.002 0.000 0.260 238 R C -0.389 176.108 176.300 0.328 0.000 0.935 238 R CA -0.013 56.254 56.100 0.279 0.000 1.080 238 R CB -0.563 29.981 30.300 0.407 0.000 1.155 238 R HN 0.645 nan 8.270 nan 0.000 0.531 239 F N -2.636 117.376 119.950 0.102 0.000 2.588 239 F HA 0.819 5.347 4.527 0.002 0.000 0.310 239 F C 0.088 176.002 175.800 0.190 0.000 1.082 239 F CA -2.020 56.051 58.000 0.118 0.000 0.929 239 F CB 0.779 39.810 39.000 0.051 0.000 1.254 239 F HN -0.104 nan 8.300 nan 0.000 0.455 240 G N 1.456 110.347 108.800 0.152 0.000 2.477 240 G HA2 0.635 4.597 3.960 0.002 0.000 0.304 240 G HA3 0.635 4.597 3.960 0.002 0.000 0.304 240 G C -1.594 173.459 174.900 0.256 0.000 1.175 240 G CA -1.017 44.158 45.100 0.126 0.000 0.907 240 G HN 1.052 nan 8.290 nan 0.000 0.509 241 K N -1.032 119.480 120.400 0.187 0.000 2.536 241 K HA 0.629 4.950 4.320 0.002 0.000 0.269 241 K C -2.185 174.567 176.600 0.253 0.000 0.965 241 K CA -1.002 55.365 56.287 0.134 0.000 0.860 241 K CB 2.290 34.891 32.500 0.168 0.000 1.423 241 K HN 0.367 nan 8.250 nan 0.000 0.438 242 F N 2.674 122.597 119.950 -0.044 0.000 2.499 242 F HA 0.503 5.031 4.527 0.003 0.000 0.333 242 F C -1.378 174.408 175.800 -0.024 0.000 1.138 242 F CA -0.932 57.087 58.000 0.031 0.000 0.945 242 F CB 1.075 40.133 39.000 0.097 0.000 1.181 242 F HN 0.469 nan 8.300 nan 0.000 0.435 243 I N 5.980 126.317 120.570 -0.388 0.000 2.312 243 I HA 0.225 4.397 4.170 0.002 0.000 0.290 243 I C -0.409 175.426 176.117 -0.470 0.000 1.008 243 I CA -0.331 60.784 61.300 -0.307 0.000 1.226 243 I CB 1.145 39.047 38.000 -0.163 0.000 1.371 243 I HN 0.511 nan 8.210 nan 0.000 0.468 244 E N 6.970 126.966 120.200 -0.340 0.000 2.089 244 E HA 0.319 4.671 4.350 0.002 0.000 0.284 244 E C -0.604 175.919 176.600 -0.128 0.000 1.023 244 E CA -0.589 55.658 56.400 -0.254 0.000 0.819 244 E CB 1.436 30.953 29.700 -0.304 0.000 1.076 244 E HN 0.371 nan 8.360 nan 0.000 0.396 245 I N 3.501 124.047 120.570 -0.040 0.000 2.325 245 I HA 0.086 4.258 4.170 0.002 0.000 0.291 245 I C 0.359 176.348 176.117 -0.214 0.000 1.019 245 I CA -0.183 61.031 61.300 -0.143 0.000 1.302 245 I CB 0.869 38.801 38.000 -0.113 0.000 1.401 245 I HN 0.409 nan 8.210 nan 0.000 0.485 246 Q N 5.580 125.166 119.800 -0.357 0.000 2.274 246 Q HA 0.644 4.985 4.340 0.002 0.000 0.260 246 Q C -1.392 174.328 176.000 -0.466 0.000 0.974 246 Q CA -0.385 55.302 55.803 -0.193 0.000 0.876 246 Q CB 2.250 30.946 28.738 -0.070 0.000 1.297 246 Q HN 0.367 nan 8.270 nan 0.000 0.446 247 F N 0.739 120.802 119.950 0.189 0.000 2.593 247 F HA 0.374 4.902 4.527 0.002 0.000 0.320 247 F C 0.266 176.181 175.800 0.190 0.000 1.060 247 F CA -1.179 56.943 58.000 0.204 0.000 0.940 247 F CB 1.237 40.394 39.000 0.261 0.000 1.268 247 F HN 0.572 nan 8.300 nan 0.000 0.475 248 N N -1.036 117.892 118.700 0.380 0.000 2.448 248 N HA 0.198 4.939 4.740 0.002 0.000 0.274 248 N C 0.572 176.261 175.510 0.298 0.000 1.239 248 N CA -0.263 52.942 53.050 0.259 0.000 0.982 248 N CB 0.199 38.816 38.487 0.216 0.000 1.199 248 N HN 0.510 nan 8.380 nan 0.000 0.576 249 S N -1.762 114.061 115.700 0.205 0.000 2.440 249 S HA -0.144 4.327 4.470 0.002 0.000 0.238 249 S C 1.610 176.335 174.600 0.208 0.000 1.010 249 S CA 0.779 59.134 58.200 0.258 0.000 0.972 249 S CB -0.830 62.460 63.200 0.151 0.000 0.774 249 S HN 0.781 nan 8.310 nan 0.000 0.501 250 A N 0.838 123.775 122.820 0.195 0.000 2.169 250 A HA 0.537 4.858 4.320 0.002 0.000 0.212 250 A C 1.855 179.397 177.584 -0.071 0.000 1.153 250 A CA 0.688 52.795 52.037 0.117 0.000 0.756 250 A CB -0.875 18.306 19.000 0.302 0.000 0.813 250 A HN 1.355 nan 8.150 nan 0.000 0.471 251 G N -2.213 106.622 108.800 0.059 0.000 2.157 251 G HA2 -0.219 3.742 3.960 0.002 0.000 0.239 251 G HA3 -0.219 3.742 3.960 0.002 0.000 0.239 251 G C -0.052 174.928 174.900 0.133 0.000 0.982 251 G CA 0.063 45.164 45.100 0.002 0.000 0.650 251 G HN 0.304 nan 8.290 nan 0.000 0.527 252 F N 0.823 120.966 119.950 0.322 0.000 2.375 252 F HA 0.596 5.125 4.527 0.002 0.000 0.333 252 F C 1.436 177.404 175.800 0.280 0.000 1.104 252 F CA -1.076 57.084 58.000 0.268 0.000 1.149 252 F CB 0.697 39.775 39.000 0.131 0.000 1.190 252 F HN -0.048 nan 8.300 nan 0.000 0.533 253 I N 1.998 122.763 120.570 0.324 0.000 2.618 253 I HA -0.030 4.141 4.170 0.002 0.000 0.284 253 I C 0.805 176.913 176.117 -0.016 0.000 1.146 253 I CA 0.539 61.804 61.300 -0.059 0.000 1.425 253 I CB 0.845 38.752 38.000 -0.155 0.000 1.383 253 I HN 0.791 nan 8.210 nan 0.000 0.562 254 S N 3.175 118.826 115.700 -0.083 0.000 2.604 254 S HA 0.469 4.940 4.470 0.002 0.000 0.235 254 S C 0.391 174.944 174.600 -0.079 0.000 1.043 254 S CA 0.081 58.262 58.200 -0.032 0.000 0.997 254 S CB 1.209 64.424 63.200 0.024 0.000 0.956 254 S HN 0.874 nan 8.310 nan 0.000 0.535 255 G N 0.293 109.012 108.800 -0.136 0.000 2.348 255 G HA2 0.668 4.629 3.960 0.002 0.000 0.296 255 G HA3 0.668 4.629 3.960 0.002 0.000 0.296 255 G C -1.874 172.927 174.900 -0.165 0.000 1.258 255 G CA -0.083 44.938 45.100 -0.132 0.000 0.868 255 G HN 1.073 nan 8.290 nan 0.000 0.488 256 A N -1.375 121.360 122.820 -0.142 0.000 2.608 256 A HA 0.946 5.267 4.320 0.002 0.000 0.292 256 A C -0.830 176.673 177.584 -0.135 0.000 1.066 256 A CA 0.359 52.309 52.037 -0.145 0.000 0.676 256 A CB 1.373 20.287 19.000 -0.143 0.000 1.277 256 A HN 2.078 nan 8.150 nan 0.000 0.413 257 S N 0.140 115.757 115.700 -0.139 0.000 2.575 257 S HA 0.675 5.146 4.470 0.002 0.000 0.278 257 S C -1.414 173.109 174.600 -0.128 0.000 1.139 257 S CA -0.412 57.707 58.200 -0.136 0.000 0.954 257 S CB 0.581 63.699 63.200 -0.137 0.000 1.054 257 S HN 0.635 nan 8.310 nan 0.000 0.483 258 I N 3.979 124.477 120.570 -0.120 0.000 2.330 258 I HA 0.337 4.509 4.170 0.002 0.000 0.289 258 I C -0.165 175.886 176.117 -0.109 0.000 1.001 258 I CA -0.575 60.667 61.300 -0.098 0.000 1.193 258 I CB 1.631 39.578 38.000 -0.088 0.000 1.345 258 I HN 0.542 nan 8.210 nan 0.000 0.461 259 Q N 6.106 125.849 119.800 -0.095 0.000 2.314 259 Q HA 0.286 4.627 4.340 0.002 0.000 0.257 259 Q C -0.342 175.448 176.000 -0.349 0.000 0.975 259 Q CA -0.293 55.389 55.803 -0.201 0.000 0.933 259 Q CB 1.047 29.683 28.738 -0.170 0.000 1.195 259 Q HN 0.711 nan 8.270 nan 0.000 0.426 260 S N 3.381 118.917 115.700 -0.272 0.000 2.608 260 S HA 0.691 5.162 4.470 0.002 0.000 0.291 260 S C -0.810 173.662 174.600 -0.213 0.000 1.146 260 S CA -0.564 57.569 58.200 -0.112 0.000 1.043 260 S CB 0.738 64.017 63.200 0.132 0.000 1.037 260 S HN 0.493 nan 8.310 nan 0.000 0.520 261 Y N 0.297 120.788 120.300 0.318 0.000 2.631 261 Y HA 0.505 5.056 4.550 0.002 0.000 0.328 261 Y C 0.413 176.458 175.900 0.241 0.000 1.118 261 Y CA -1.617 56.605 58.100 0.203 0.000 1.206 261 Y CB 0.541 39.079 38.460 0.130 0.000 1.337 261 Y HN 0.613 nan 8.280 nan 0.000 0.515 262 L N 2.297 123.740 121.223 0.366 0.000 2.615 262 L HA -0.085 4.256 4.340 0.002 0.000 0.284 262 L C -0.249 176.767 176.870 0.244 0.000 1.237 262 L CA 0.176 55.171 54.840 0.259 0.000 0.905 262 L CB -0.104 42.093 42.059 0.230 0.000 1.149 262 L HN 0.363 nan 8.230 nan 0.000 0.499 263 L N 4.091 125.411 121.223 0.160 0.000 2.334 263 L HA 0.162 4.504 4.340 0.002 0.000 0.277 263 L C 0.621 177.566 176.870 0.125 0.000 1.075 263 L CA 0.141 55.028 54.840 0.077 0.000 0.804 263 L CB 1.113 43.065 42.059 -0.178 0.000 1.174 263 L HN 0.544 nan 8.230 nan 0.000 0.438 264 E N 4.279 124.588 120.200 0.182 0.000 1.858 264 E HA -0.043 4.309 4.350 0.002 0.000 0.278 264 E C 0.452 177.186 176.600 0.224 0.000 1.172 264 E CA -0.006 56.508 56.400 0.190 0.000 1.127 264 E CB 0.242 30.061 29.700 0.197 0.000 1.084 264 E HN 0.710 nan 8.360 nan 0.000 0.455 265 K N 0.960 121.458 120.400 0.163 0.000 2.366 265 K HA -0.087 4.235 4.320 0.002 0.000 0.198 265 K C 1.682 178.351 176.600 0.114 0.000 1.044 265 K CA 1.014 57.397 56.287 0.160 0.000 0.973 265 K CB 0.062 32.646 32.500 0.141 0.000 0.767 265 K HN 0.256 nan 8.250 nan 0.000 0.475 266 S N 1.896 117.657 115.700 0.102 0.000 2.402 266 S HA -0.240 4.231 4.470 0.002 0.000 0.233 266 S C 2.135 176.769 174.600 0.056 0.000 1.030 266 S CA 1.164 59.409 58.200 0.075 0.000 1.003 266 S CB -0.474 62.779 63.200 0.088 0.000 0.813 266 S HN 0.520 nan 8.310 nan 0.000 0.477 267 R N 0.943 121.467 120.500 0.041 0.000 2.152 267 R HA -0.036 4.305 4.340 0.002 0.000 0.232 267 R C 1.837 178.027 176.300 -0.183 0.000 1.117 267 R CA 1.302 57.345 56.100 -0.094 0.000 0.981 267 R CB -0.580 29.555 30.300 -0.274 0.000 0.870 267 R HN 0.407 nan 8.270 nan 0.000 0.451 268 V N 0.672 120.511 119.914 -0.125 0.000 2.392 268 V HA -0.215 3.906 4.120 0.002 0.000 0.249 268 V C 2.138 177.846 176.094 -0.643 0.000 1.059 268 V CA 1.862 63.966 62.300 -0.327 0.000 1.051 268 V CB 0.005 31.651 31.823 -0.295 0.000 0.658 268 V HN 0.513 nan 8.190 nan 0.000 0.455 269 V N -4.625 114.985 119.914 -0.507 0.000 3.660 269 V HA 0.420 4.541 4.120 0.002 0.000 0.276 269 V C 0.129 176.171 176.094 -0.086 0.000 1.317 269 V CA 0.022 61.948 62.300 -0.623 0.000 1.097 269 V CB 0.105 31.748 31.823 -0.300 0.000 0.863 269 V HN 0.304 nan 8.190 nan 0.000 0.438 270 F N 1.143 120.977 119.950 -0.193 0.000 2.615 270 F HA 0.780 5.308 4.527 0.002 0.000 0.312 270 F C -1.555 174.172 175.800 -0.121 0.000 1.119 270 F CA -0.691 57.252 58.000 -0.095 0.000 0.979 270 F CB 2.005 40.973 39.000 -0.053 0.000 1.266 270 F HN 0.061 nan 8.300 nan 0.000 0.444 271 Q N 3.107 122.238 119.800 -1.116 0.000 2.331 271 Q HA 0.531 4.872 4.340 0.002 0.000 0.272 271 Q C -0.616 174.686 176.000 -1.164 0.000 1.062 271 Q CA -0.930 54.321 55.803 -0.921 0.000 0.806 271 Q CB 2.264 30.720 28.738 -0.469 0.000 1.312 271 Q HN 0.641 nan 8.270 nan 0.000 0.431 272 S N 1.001 116.237 115.700 -0.773 0.000 2.572 272 S HA -0.018 4.453 4.470 0.002 0.000 0.267 272 S C 0.080 174.502 174.600 -0.295 0.000 1.361 272 S CA -0.422 57.538 58.200 -0.401 0.000 1.009 272 S CB 0.324 63.379 63.200 -0.242 0.000 0.888 272 S HN 0.641 nan 8.310 nan 0.000 0.553 273 E N 0.444 120.542 120.200 -0.171 0.000 2.442 273 E HA 0.037 4.389 4.350 0.002 0.000 0.262 273 E C 1.028 177.548 176.600 -0.133 0.000 1.004 273 E CA 0.937 57.259 56.400 -0.130 0.000 0.928 273 E CB 0.182 29.839 29.700 -0.072 0.000 0.937 273 E HN 0.892 nan 8.360 nan 0.000 0.446 274 T N -0.212 114.271 114.554 -0.119 0.000 8.650 274 T HA -0.300 4.051 4.350 0.002 0.000 0.321 274 T C 0.174 174.792 174.700 -0.136 0.000 2.013 274 T CA 1.546 63.580 62.100 -0.110 0.000 3.192 274 T CB -1.636 67.179 68.868 -0.088 0.000 2.061 274 T HN 0.646 nan 8.240 nan 0.000 1.035 275 E N 1.355 121.446 120.200 -0.180 0.000 2.376 275 E HA 0.582 4.933 4.350 0.002 0.000 0.254 275 E C 0.506 176.995 176.600 -0.186 0.000 1.213 275 E CA -0.792 55.487 56.400 -0.200 0.000 0.945 275 E CB 0.620 30.155 29.700 -0.275 0.000 1.057 275 E HN 0.445 nan 8.360 nan 0.000 0.479 276 R N 0.864 121.256 120.500 -0.181 0.000 2.832 276 R HA 0.270 4.611 4.340 0.002 0.000 0.271 276 R C 0.190 176.431 176.300 -0.099 0.000 0.996 276 R CA -0.943 55.082 56.100 -0.124 0.000 0.977 276 R CB 1.000 31.144 30.300 -0.260 0.000 1.168 276 R HN 0.440 nan 8.270 nan 0.000 0.482 277 N N 0.527 119.274 118.700 0.080 0.000 2.235 277 N HA -0.043 4.699 4.740 0.002 0.000 0.231 277 N C -0.607 174.930 175.510 0.045 0.000 1.330 277 N CA 0.364 53.383 53.050 -0.053 0.000 0.898 277 N CB 0.219 38.623 38.487 -0.138 0.000 1.151 277 N HN 0.233 nan 8.380 nan 0.000 0.472 278 Y N 1.310 121.723 120.300 0.187 0.000 2.805 278 Y HA -0.097 4.454 4.550 0.002 0.000 0.337 278 Y C 2.005 178.074 175.900 0.282 0.000 1.252 278 Y CA 0.325 58.505 58.100 0.134 0.000 1.515 278 Y CB 0.126 38.653 38.460 0.112 0.000 1.305 278 Y HN 0.513 nan 8.280 nan 0.000 0.600 279 H N 1.898 121.191 119.070 0.371 0.000 2.353 279 H HA -0.205 4.352 4.556 0.002 0.000 0.298 279 H C 2.226 177.672 175.328 0.197 0.000 1.103 279 H CA 2.079 58.312 56.048 0.309 0.000 1.293 279 H CB -0.241 29.628 29.762 0.178 0.000 1.372 279 H HN 0.752 nan 8.280 nan 0.000 0.501 280 I N 0.680 121.285 120.570 0.059 0.000 2.248 280 I HA -0.272 3.899 4.170 0.002 0.000 0.248 280 I C 1.842 177.763 176.117 -0.328 0.000 1.107 280 I CA 1.036 62.157 61.300 -0.299 0.000 1.373 280 I CB -0.515 36.945 38.000 -0.899 0.000 1.055 280 I HN -0.060 nan 8.210 nan 0.000 0.418 281 F N -0.326 119.530 119.950 -0.157 0.000 2.102 281 F HA -0.236 4.292 4.527 0.002 0.000 0.298 281 F C 2.224 177.753 175.800 -0.452 0.000 1.105 281 F CA 1.910 59.689 58.000 -0.369 0.000 1.239 281 F CB -1.276 37.392 39.000 -0.552 0.000 0.991 281 F HN 0.106 nan 8.300 nan 0.000 0.474 282 Y N -0.179 120.178 120.300 0.095 0.000 2.242 282 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 282 Y C 2.426 178.261 175.900 -0.107 0.000 1.137 282 Y CA 1.068 59.174 58.100 0.009 0.000 1.181 282 Y CB -1.052 37.438 38.460 0.050 0.000 0.989 282 Y HN 0.116 nan 8.280 nan 0.000 0.527 283 Q N -0.385 119.405 119.800 -0.017 0.000 2.124 283 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 283 Q C 2.193 177.718 176.000 -0.792 0.000 0.977 283 Q CA 1.482 57.175 55.803 -0.182 0.000 0.850 283 Q CB -0.324 28.428 28.738 0.024 0.000 0.901 283 Q HN 0.442 nan 8.270 nan 0.000 0.429 284 L N 0.488 121.198 121.223 -0.854 0.000 2.027 284 L HA -0.130 4.211 4.340 0.002 0.000 0.206 284 L C 1.909 178.384 176.870 -0.658 0.000 1.074 284 L CA 1.599 55.753 54.840 -1.144 0.000 0.745 284 L CB -0.372 41.291 42.059 -0.661 0.000 0.898 284 L HN 0.177 nan 8.230 nan 0.000 0.433 285 L N -0.667 120.341 121.223 -0.359 0.000 2.141 285 L HA -0.115 4.226 4.340 0.002 0.000 0.209 285 L C 2.533 179.325 176.870 -0.130 0.000 1.094 285 L CA 1.069 55.803 54.840 -0.177 0.000 0.763 285 L CB -0.899 41.117 42.059 -0.071 0.000 0.908 285 L HN 0.398 nan 8.230 nan 0.000 0.437 286 A N -0.276 122.460 122.820 -0.140 0.000 1.975 286 A HA 0.091 4.412 4.320 0.002 0.000 0.215 286 A C 2.198 179.742 177.584 -0.068 0.000 1.170 286 A CA 1.232 53.231 52.037 -0.064 0.000 0.656 286 A CB -0.491 18.500 19.000 -0.015 0.000 0.821 286 A HN 0.397 nan 8.150 nan 0.000 0.449 287 G N -1.046 107.658 108.800 -0.159 0.000 3.044 287 G HA2 0.430 4.391 3.960 0.002 0.000 0.223 287 G HA3 0.430 4.391 3.960 0.002 0.000 0.223 287 G C 0.665 175.623 174.900 0.096 0.000 1.123 287 G CA 0.603 45.736 45.100 0.055 0.000 0.765 287 G HN 0.703 nan 8.290 nan 0.000 0.546 288 A N 1.072 123.824 122.820 -0.113 0.000 2.531 288 A HA 0.495 4.816 4.320 0.002 0.000 0.236 288 A C 1.071 178.680 177.584 0.042 0.000 1.062 288 A CA 0.178 52.207 52.037 -0.013 0.000 0.760 288 A CB -0.024 18.917 19.000 -0.099 0.000 0.995 288 A HN 0.237 nan 8.150 nan 0.000 0.501 289 T N 1.552 116.149 114.554 0.071 0.000 2.640 289 T HA 0.304 4.655 4.350 0.002 0.000 0.316 289 T C 1.807 176.529 174.700 0.037 0.000 1.036 289 T CA 0.234 62.366 62.100 0.053 0.000 1.009 289 T CB 0.296 69.198 68.868 0.058 0.000 1.017 289 T HN 1.000 nan 8.240 nan 0.000 0.530 290 A N 0.573 123.411 122.820 0.031 0.000 1.969 290 A HA -0.083 4.238 4.320 0.002 0.000 0.218 290 A C 2.301 179.900 177.584 0.025 0.000 1.169 290 A CA 1.277 53.328 52.037 0.022 0.000 0.635 290 A CB -0.507 18.503 19.000 0.017 0.000 0.810 290 A HN 0.900 nan 8.150 nan 0.000 0.445 291 E N -0.402 119.818 120.200 0.033 0.000 2.170 291 E HA -0.050 4.301 4.350 0.002 0.000 0.191 291 E C 1.750 178.382 176.600 0.055 0.000 0.981 291 E CA 1.194 57.617 56.400 0.037 0.000 0.830 291 E CB -0.680 29.044 29.700 0.039 0.000 0.775 291 E HN 0.591 nan 8.360 nan 0.000 0.470 292 E N 2.937 123.177 120.200 0.066 0.000 2.051 292 E HA -0.157 4.195 4.350 0.002 0.000 0.192 292 E C 1.993 178.637 176.600 0.073 0.000 0.991 292 E CA 1.541 57.992 56.400 0.085 0.000 0.799 292 E CB -0.680 29.076 29.700 0.094 0.000 0.748 292 E HN 0.334 nan 8.360 nan 0.000 0.449 293 K N -0.312 120.117 120.400 0.050 0.000 2.097 293 K HA -0.131 4.190 4.320 0.002 0.000 0.206 293 K C 2.474 179.108 176.600 0.057 0.000 1.049 293 K CA 1.403 57.721 56.287 0.052 0.000 0.933 293 K CB -0.042 32.478 32.500 0.034 0.000 0.717 293 K HN 0.264 nan 8.250 nan 0.000 0.442 294 K N 1.230 121.644 120.400 0.023 0.000 2.001 294 K HA -0.084 4.237 4.320 0.002 0.000 0.208 294 K C 2.077 178.667 176.600 -0.017 0.000 1.048 294 K CA 1.376 57.644 56.287 -0.032 0.000 0.932 294 K CB -0.148 32.330 32.500 -0.038 0.000 0.715 294 K HN 0.055 nan 8.250 nan 0.000 0.437 295 A N 1.447 124.299 122.820 0.052 0.000 1.978 295 A HA -0.090 4.231 4.320 0.002 0.000 0.220 295 A C 2.084 179.804 177.584 0.227 0.000 1.170 295 A CA 1.258 53.361 52.037 0.109 0.000 0.636 295 A CB -0.372 18.685 19.000 0.096 0.000 0.810 295 A HN 0.375 nan 8.150 nan 0.000 0.448 296 L N -2.192 119.166 121.223 0.225 0.000 2.607 296 L HA 0.137 4.478 4.340 0.002 0.000 0.228 296 L C 0.101 177.251 176.870 0.468 0.000 1.123 296 L CA -0.199 54.807 54.840 0.276 0.000 0.890 296 L CB -0.334 41.829 42.059 0.173 0.000 1.103 296 L HN 0.538 nan 8.230 nan 0.000 0.468 297 H N -0.754 118.404 119.070 0.147 0.000 2.713 297 H HA -0.151 4.406 4.556 0.002 0.000 0.311 297 H C -0.123 175.387 175.328 0.303 0.000 1.175 297 H CA 0.325 56.480 56.048 0.177 0.000 1.143 297 H CB -2.176 27.644 29.762 0.096 0.000 1.434 297 H HN 0.219 nan 8.280 nan 0.000 0.418 298 L N -0.837 120.570 121.223 0.307 0.000 2.399 298 L HA 0.642 4.983 4.340 0.002 0.000 0.266 298 L C 1.198 178.218 176.870 0.250 0.000 1.114 298 L CA 0.132 55.155 54.840 0.305 0.000 0.804 298 L CB 1.304 43.449 42.059 0.143 0.000 1.146 298 L HN 0.436 nan 8.230 nan 0.000 0.451 299 A N 1.213 124.214 122.820 0.302 0.000 3.988 299 A HA 0.842 5.163 4.320 0.002 0.000 0.178 299 A C -0.062 177.619 177.584 0.161 0.000 0.740 299 A CA 0.076 52.177 52.037 0.106 0.000 0.806 299 A CB 0.167 19.127 19.000 -0.067 0.000 1.517 299 A HN 0.671 nan 8.150 nan 0.000 0.811 300 G N -1.271 107.566 108.800 0.062 0.000 2.502 300 G HA2 0.505 4.467 3.960 0.002 0.000 0.305 300 G HA3 0.505 4.467 3.960 0.002 0.000 0.305 300 G C -1.815 173.179 174.900 0.158 0.000 1.190 300 G CA -0.972 44.187 45.100 0.097 0.000 0.933 300 G HN 0.313 nan 8.290 nan 0.000 0.503 301 P HA -0.092 nan 4.420 nan 0.000 0.218 301 P C 1.057 178.450 177.300 0.154 0.000 1.149 301 P CA 1.135 64.367 63.100 0.221 0.000 0.817 301 P CB 0.235 32.059 31.700 0.207 0.000 0.785 302 E N -0.009 120.229 120.200 0.063 0.000 2.267 302 E HA -0.113 4.238 4.350 0.002 0.000 0.197 302 E C 1.789 178.339 176.600 -0.084 0.000 0.998 302 E CA 1.172 57.571 56.400 -0.001 0.000 0.830 302 E CB -1.181 28.510 29.700 -0.016 0.000 0.751 302 E HN 0.207 nan 8.360 nan 0.000 0.491 303 S N -0.456 115.122 115.700 -0.204 0.000 2.593 303 S HA 0.155 4.626 4.470 0.002 0.000 0.217 303 S C -0.392 173.841 174.600 -0.610 0.000 0.966 303 S CA -0.008 57.918 58.200 -0.456 0.000 0.914 303 S CB 0.025 62.771 63.200 -0.757 0.000 0.776 303 S HN 0.091 nan 8.310 nan 0.000 0.523 304 F N 1.533 121.434 119.950 -0.082 0.000 2.477 304 F HA 0.393 4.922 4.527 0.002 0.000 0.335 304 F C 0.971 176.695 175.800 -0.127 0.000 1.130 304 F CA -1.664 56.258 58.000 -0.129 0.000 0.948 304 F CB 0.919 39.824 39.000 -0.158 0.000 1.154 304 F HN -0.144 nan 8.300 nan 0.000 0.439 305 N N 1.742 120.441 118.700 -0.001 0.000 2.096 305 N HA -0.291 4.450 4.740 0.002 0.000 0.195 305 N C 1.485 177.029 175.510 0.056 0.000 1.017 305 N CA 1.913 54.941 53.050 -0.037 0.000 0.870 305 N CB -0.168 38.234 38.487 -0.141 0.000 1.024 305 N HN 0.531 nan 8.380 nan 0.000 0.434 306 Y N -0.217 120.050 120.300 -0.055 0.000 2.578 306 Y HA 0.162 4.713 4.550 0.002 0.000 0.297 306 Y C 1.067 176.825 175.900 -0.237 0.000 1.176 306 Y CA 0.392 58.382 58.100 -0.184 0.000 1.315 306 Y CB 0.030 38.293 38.460 -0.328 0.000 1.031 306 Y HN 0.180 nan 8.280 nan 0.000 0.524 307 L N -0.558 120.670 121.223 0.010 0.000 2.966 307 L HA 0.159 4.500 4.340 0.002 0.000 0.262 307 L C 0.669 177.580 176.870 0.068 0.000 1.165 307 L CA 0.207 55.047 54.840 0.000 0.000 0.978 307 L CB 0.153 42.180 42.059 -0.053 0.000 1.337 307 L HN 0.081 nan 8.230 nan 0.000 0.563 308 N N -1.913 116.813 118.700 0.042 0.000 2.291 308 N HA 0.019 4.761 4.740 0.002 0.000 0.244 308 N C 1.083 176.594 175.510 0.001 0.000 1.216 308 N CA -0.099 52.968 53.050 0.027 0.000 0.879 308 N CB 0.355 38.852 38.487 0.016 0.000 1.167 308 N HN 0.006 nan 8.380 nan 0.000 0.515 309 Q N -0.154 119.635 119.800 -0.018 0.000 2.396 309 Q HA 0.139 4.480 4.340 0.002 0.000 0.220 309 Q C 1.458 177.412 176.000 -0.077 0.000 0.900 309 Q CA 1.073 56.853 55.803 -0.037 0.000 0.925 309 Q CB 0.199 28.921 28.738 -0.027 0.000 1.065 309 Q HN 0.547 nan 8.270 nan 0.000 0.535 310 S N -0.880 114.756 115.700 -0.108 0.000 2.496 310 S HA 0.136 4.607 4.470 0.002 0.000 0.224 310 S C 1.504 176.051 174.600 -0.089 0.000 0.996 310 S CA 0.917 59.033 58.200 -0.139 0.000 0.927 310 S CB 0.156 63.253 63.200 -0.172 0.000 0.774 310 S HN 0.428 nan 8.310 nan 0.000 0.524 311 G N 0.124 108.890 108.800 -0.057 0.000 2.176 311 G HA2 -0.262 3.700 3.960 0.002 0.000 0.253 311 G HA3 -0.262 3.700 3.960 0.002 0.000 0.253 311 G C 0.123 174.994 174.900 -0.047 0.000 0.979 311 G CA -0.007 45.068 45.100 -0.043 0.000 0.641 311 G HN 1.202 nan 8.290 nan 0.000 0.530 312 C N 0.925 120.188 119.300 -0.061 0.000 2.364 312 C HA 0.742 5.203 4.460 0.002 0.000 0.324 312 C C 1.501 176.436 174.990 -0.092 0.000 1.234 312 C CA 0.155 59.125 59.018 -0.081 0.000 1.417 312 C CB 0.939 28.614 27.740 -0.108 0.000 2.101 312 C HN 1.302 nan 8.230 nan 0.000 0.466 313 V N 1.158 121.023 119.914 -0.083 0.000 3.477 313 V HA 0.474 4.596 4.120 0.002 0.000 0.297 313 V C -0.126 175.836 176.094 -0.220 0.000 1.433 313 V CA 0.505 62.748 62.300 -0.096 0.000 1.052 313 V CB -0.090 31.796 31.823 0.105 0.000 0.895 313 V HN 0.773 nan 8.190 nan 0.000 0.438 314 D N 0.627 120.920 120.400 -0.178 0.000 2.671 314 D HA 0.644 5.286 4.640 0.002 0.000 0.232 314 D C -0.896 175.318 176.300 -0.143 0.000 1.114 314 D CA -0.202 53.712 54.000 -0.144 0.000 0.858 314 D CB 2.818 43.574 40.800 -0.073 0.000 1.544 314 D HN 0.191 nan 8.370 nan 0.000 0.471 315 I N 1.117 121.613 120.570 -0.123 0.000 2.378 315 I HA 0.272 4.443 4.170 0.002 0.000 0.291 315 I C 0.817 176.897 176.117 -0.061 0.000 0.992 315 I CA -0.982 60.264 61.300 -0.090 0.000 1.154 315 I CB 1.268 39.218 38.000 -0.083 0.000 1.315 315 I HN 0.281 nan 8.210 nan 0.000 0.448 316 K N 4.538 124.908 120.400 -0.050 0.000 2.438 316 K HA 0.238 4.559 4.320 0.002 0.000 0.270 316 K C 1.147 177.730 176.600 -0.027 0.000 1.095 316 K CA 0.769 57.035 56.287 -0.036 0.000 1.174 316 K CB -1.045 31.433 32.500 -0.036 0.000 0.830 316 K HN 1.220 nan 8.250 nan 0.000 0.487 317 G N -0.012 108.775 108.800 -0.022 0.000 2.157 317 G HA2 -0.140 3.822 3.960 0.002 0.000 0.248 317 G HA3 -0.140 3.822 3.960 0.002 0.000 0.248 317 G C 0.121 175.010 174.900 -0.017 0.000 0.979 317 G CA 0.171 45.263 45.100 -0.013 0.000 0.650 317 G HN 1.477 nan 8.290 nan 0.000 0.529 318 V N 0.742 120.638 119.914 -0.029 0.000 2.540 318 V HA 0.739 4.861 4.120 0.002 0.000 0.302 318 V C 0.314 176.391 176.094 -0.030 0.000 1.035 318 V CA -0.033 62.244 62.300 -0.039 0.000 0.873 318 V CB 1.890 33.669 31.823 -0.074 0.000 0.992 318 V HN 0.640 nan 8.190 nan 0.000 0.428 319 S N 2.899 118.590 115.700 -0.016 0.000 2.423 319 S HA 0.220 4.691 4.470 0.002 0.000 0.317 319 S C 0.756 175.361 174.600 0.009 0.000 1.065 319 S CA -0.667 57.532 58.200 -0.000 0.000 1.111 319 S CB 0.587 63.793 63.200 0.009 0.000 0.968 319 S HN 0.741 nan 8.310 nan 0.000 0.474 320 D N 3.287 123.696 120.400 0.014 0.000 2.178 320 D HA -0.112 4.529 4.640 0.002 0.000 0.201 320 D C 2.010 178.349 176.300 0.064 0.000 0.980 320 D CA 1.607 55.630 54.000 0.039 0.000 0.842 320 D CB -0.074 40.763 40.800 0.062 0.000 0.948 320 D HN 0.737 nan 8.370 nan 0.000 0.472 321 S N 0.899 116.632 115.700 0.056 0.000 2.387 321 S HA -0.104 4.367 4.470 0.002 0.000 0.226 321 S C 1.723 176.390 174.600 0.111 0.000 1.026 321 S CA 0.549 58.803 58.200 0.091 0.000 0.972 321 S CB -0.170 63.069 63.200 0.063 0.000 0.814 321 S HN 0.266 nan 8.310 nan 0.000 0.477 322 E N 1.584 121.824 120.200 0.068 0.000 2.072 322 E HA -0.118 4.233 4.350 0.002 0.000 0.191 322 E C 2.003 178.639 176.600 0.061 0.000 0.985 322 E CA 0.985 57.417 56.400 0.053 0.000 0.801 322 E CB -0.292 29.427 29.700 0.032 0.000 0.750 322 E HN 0.547 nan 8.360 nan 0.000 0.452 323 E N 0.563 120.803 120.200 0.066 0.000 2.110 323 E HA -0.152 4.199 4.350 0.002 0.000 0.193 323 E C 1.855 178.530 176.600 0.126 0.000 0.988 323 E CA 0.509 56.951 56.400 0.070 0.000 0.804 323 E CB -0.401 29.323 29.700 0.041 0.000 0.745 323 E HN 0.205 nan 8.360 nan 0.000 0.458 324 F N 2.278 122.213 119.950 -0.024 0.000 2.134 324 F HA -0.143 4.385 4.527 0.003 0.000 0.299 324 F C 1.934 177.721 175.800 -0.022 0.000 1.097 324 F CA 1.341 59.312 58.000 -0.048 0.000 1.264 324 F CB -0.035 38.907 39.000 -0.096 0.000 1.001 324 F HN -0.106 nan 8.300 nan 0.000 0.479 325 K N 0.075 120.454 120.400 -0.034 0.000 2.103 325 K HA -0.167 4.154 4.320 0.002 0.000 0.207 325 K C 2.128 178.677 176.600 -0.085 0.000 1.048 325 K CA 1.960 58.183 56.287 -0.106 0.000 0.930 325 K CB -0.363 32.122 32.500 -0.024 0.000 0.716 325 K HN 0.323 nan 8.250 nan 0.000 0.444 326 I N 0.882 121.436 120.570 -0.026 0.000 2.252 326 I HA -0.239 3.932 4.170 0.002 0.000 0.245 326 I C 2.186 178.306 176.117 0.004 0.000 1.102 326 I CA 1.218 62.518 61.300 0.000 0.000 1.385 326 I CB -0.328 37.688 38.000 0.027 0.000 1.064 326 I HN 0.158 nan 8.210 nan 0.000 0.414 327 T N 0.498 115.057 114.554 0.008 0.000 2.708 327 T HA -0.163 4.188 4.350 0.002 0.000 0.266 327 T C 2.044 176.742 174.700 -0.002 0.000 1.037 327 T CA 1.195 63.325 62.100 0.050 0.000 1.146 327 T CB -0.232 68.706 68.868 0.117 0.000 0.865 327 T HN 0.261 nan 8.240 nan 0.000 0.435 328 R N 0.955 121.362 120.500 -0.156 0.000 2.091 328 R HA -0.141 4.201 4.340 0.002 0.000 0.238 328 R C 2.706 178.982 176.300 -0.040 0.000 1.136 328 R CA 1.502 57.525 56.100 -0.128 0.000 0.959 328 R CB -0.427 29.697 30.300 -0.293 0.000 0.856 328 R HN 0.582 nan 8.270 nan 0.000 0.437 329 Q N 0.624 120.400 119.800 -0.040 0.000 2.124 329 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 329 Q C 1.931 177.945 176.000 0.022 0.000 0.977 329 Q CA 1.596 57.396 55.803 -0.005 0.000 0.850 329 Q CB -0.050 28.683 28.738 -0.008 0.000 0.901 329 Q HN 0.314 nan 8.270 nan 0.000 0.429 330 A N 1.010 123.849 122.820 0.033 0.000 1.898 330 A HA -0.143 4.179 4.320 0.002 0.000 0.216 330 A C 2.118 179.755 177.584 0.088 0.000 1.181 330 A CA 1.473 53.544 52.037 0.056 0.000 0.620 330 A CB -0.528 18.512 19.000 0.067 0.000 0.819 330 A HN 0.489 nan 8.150 nan 0.000 0.442 331 M N -0.429 119.223 119.600 0.086 0.000 2.159 331 M HA -0.167 4.314 4.480 0.002 0.000 0.263 331 M C 1.482 177.903 176.300 0.203 0.000 1.063 331 M CA 1.576 56.968 55.300 0.154 0.000 1.110 331 M CB -0.498 32.109 32.600 0.012 0.000 1.374 331 M HN 0.350 nan 8.290 nan 0.000 0.411 332 D N 0.599 121.062 120.400 0.104 0.000 2.097 332 D HA -0.117 4.524 4.640 0.002 0.000 0.195 332 D C 1.888 178.218 176.300 0.050 0.000 0.989 332 D CA 1.433 55.476 54.000 0.072 0.000 0.827 332 D CB -0.275 40.548 40.800 0.039 0.000 0.966 332 D HN 0.358 nan 8.370 nan 0.000 0.456 333 I N 0.504 121.098 120.570 0.040 0.000 2.315 333 I HA -0.200 3.971 4.170 0.002 0.000 0.248 333 I C 2.343 178.458 176.117 -0.003 0.000 1.117 333 I CA 0.520 61.828 61.300 0.013 0.000 1.404 333 I CB 0.086 38.092 38.000 0.010 0.000 1.071 333 I HN -0.139 nan 8.210 nan 0.000 0.419 334 V N 0.307 120.237 119.914 0.026 0.000 2.809 334 V HA -0.012 4.109 4.120 0.002 0.000 0.256 334 V C 1.706 177.717 176.094 -0.138 0.000 1.080 334 V CA 1.555 63.834 62.300 -0.036 0.000 1.102 334 V CB -0.612 31.229 31.823 0.029 0.000 0.705 334 V HN 0.733 nan 8.190 nan 0.000 0.475 335 G N -1.099 107.655 108.800 -0.076 0.000 2.175 335 G HA2 -0.193 3.768 3.960 0.002 0.000 0.182 335 G HA3 -0.193 3.768 3.960 0.002 0.000 0.182 335 G C -0.071 174.720 174.900 -0.181 0.000 1.003 335 G CA -0.516 44.496 45.100 -0.147 0.000 0.666 335 G HN 0.334 nan 8.290 nan 0.000 0.506 336 F N 3.157 123.055 119.950 -0.088 0.000 2.543 336 F HA 0.436 4.964 4.527 0.001 0.000 0.375 336 F C 1.650 177.433 175.800 -0.027 0.000 1.075 336 F CA 0.522 58.480 58.000 -0.070 0.000 1.225 336 F CB 0.789 39.745 39.000 -0.074 0.000 1.099 336 F HN 0.284 nan 8.300 nan 0.000 0.561 337 S N 2.223 118.013 115.700 0.150 0.000 2.580 337 S HA -0.024 4.447 4.470 0.002 0.000 0.266 337 S C 1.070 175.736 174.600 0.110 0.000 1.354 337 S CA -0.686 57.575 58.200 0.102 0.000 1.008 337 S CB 0.977 64.222 63.200 0.075 0.000 0.898 337 S HN 0.698 nan 8.310 nan 0.000 0.555 338 Q N 0.358 120.205 119.800 0.078 0.000 2.124 338 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 338 Q C 2.008 178.050 176.000 0.071 0.000 0.977 338 Q CA 1.791 57.639 55.803 0.075 0.000 0.850 338 Q CB -0.302 28.474 28.738 0.062 0.000 0.901 338 Q HN 0.787 nan 8.270 nan 0.000 0.429 339 E N 0.028 120.268 120.200 0.066 0.000 2.107 339 E HA -0.138 4.213 4.350 0.002 0.000 0.191 339 E C 1.768 178.399 176.600 0.052 0.000 0.982 339 E CA 0.742 57.176 56.400 0.057 0.000 0.809 339 E CB 0.089 29.820 29.700 0.050 0.000 0.756 339 E HN 0.505 nan 8.360 nan 0.000 0.459 340 E N 0.526 120.783 120.200 0.094 0.000 2.077 340 E HA -0.198 4.153 4.350 0.002 0.000 0.193 340 E C 2.184 178.793 176.600 0.016 0.000 0.989 340 E CA 0.994 57.482 56.400 0.147 0.000 0.800 340 E CB -0.009 29.910 29.700 0.366 0.000 0.746 340 E HN 0.293 nan 8.360 nan 0.000 0.452 341 Q N -0.029 119.751 119.800 -0.033 0.000 2.084 341 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 341 Q C 2.227 178.007 176.000 -0.368 0.000 0.978 341 Q CA 1.261 56.906 55.803 -0.264 0.000 0.844 341 Q CB -0.102 28.593 28.738 -0.072 0.000 0.898 341 Q HN 0.340 nan 8.270 nan 0.000 0.426 342 M N -0.031 119.536 119.600 -0.055 0.000 2.117 342 M HA -0.186 4.295 4.480 0.002 0.000 0.262 342 M C 2.340 178.631 176.300 -0.014 0.000 1.065 342 M CA 1.202 56.536 55.300 0.056 0.000 1.114 342 M CB -0.092 32.563 32.600 0.092 0.000 1.361 342 M HN 0.104 nan 8.290 nan 0.000 0.408 343 S N 0.837 116.504 115.700 -0.056 0.000 2.359 343 S HA -0.135 4.336 4.470 0.002 0.000 0.224 343 S C 1.728 176.260 174.600 -0.114 0.000 1.035 343 S CA 1.320 59.482 58.200 -0.063 0.000 1.018 343 S CB -0.483 62.666 63.200 -0.086 0.000 0.876 343 S HN 0.372 nan 8.310 nan 0.000 0.448 344 I N 0.701 121.123 120.570 -0.246 0.000 2.145 344 I HA -0.257 3.914 4.170 0.002 0.000 0.244 344 I C 1.910 177.924 176.117 -0.171 0.000 1.075 344 I CA 1.520 62.641 61.300 -0.299 0.000 1.332 344 I CB -0.537 37.168 38.000 -0.493 0.000 1.033 344 I HN 0.238 nan 8.210 nan 0.000 0.410 345 F N 0.961 120.980 119.950 0.116 0.000 2.259 345 F HA -0.078 4.450 4.527 0.002 0.000 0.298 345 F C 2.378 178.207 175.800 0.049 0.000 1.088 345 F CA 0.845 58.906 58.000 0.102 0.000 1.358 345 F CB -1.025 38.060 39.000 0.142 0.000 1.040 345 F HN -0.076 nan 8.300 nan 0.000 0.505 346 K N 0.504 120.994 120.400 0.149 0.000 2.103 346 K HA -0.159 4.162 4.320 0.002 0.000 0.207 346 K C 2.056 178.646 176.600 -0.018 0.000 1.048 346 K CA 1.574 57.891 56.287 0.050 0.000 0.930 346 K CB -0.421 32.098 32.500 0.031 0.000 0.716 346 K HN 0.254 nan 8.250 nan 0.000 0.444 347 I N 0.776 121.406 120.570 0.099 0.000 2.315 347 I HA -0.247 3.924 4.170 0.002 0.000 0.248 347 I C 1.998 178.264 176.117 0.249 0.000 1.117 347 I CA 0.684 62.144 61.300 0.267 0.000 1.404 347 I CB -0.150 38.010 38.000 0.267 0.000 1.071 347 I HN 0.112 nan 8.210 nan 0.000 0.419 348 I N 1.073 121.766 120.570 0.204 0.000 2.179 348 I HA -0.267 3.905 4.170 0.002 0.000 0.242 348 I C 2.857 179.058 176.117 0.140 0.000 1.088 348 I CA 1.777 63.197 61.300 0.200 0.000 1.357 348 I CB -1.607 36.450 38.000 0.095 0.000 1.051 348 I HN 0.174 nan 8.210 nan 0.000 0.409 349 A N 1.005 123.834 122.820 0.015 0.000 1.877 349 A HA -0.100 4.221 4.320 0.002 0.000 0.216 349 A C 2.514 179.973 177.584 -0.208 0.000 1.186 349 A CA 1.884 53.833 52.037 -0.145 0.000 0.620 349 A CB -1.387 17.585 19.000 -0.046 0.000 0.822 349 A HN 0.434 nan 8.150 nan 0.000 0.443 350 G N -0.163 108.478 108.800 -0.265 0.000 2.442 350 G HA2 -0.198 3.764 3.960 0.002 0.000 0.219 350 G HA3 -0.198 3.764 3.960 0.002 0.000 0.219 350 G C 1.513 176.444 174.900 0.052 0.000 1.141 350 G CA 1.103 45.871 45.100 -0.552 0.000 0.763 350 G HN 0.481 nan 8.290 nan 0.000 0.554 351 I N 0.221 120.961 120.570 0.283 0.000 2.226 351 I HA -0.110 4.061 4.170 0.002 0.000 0.245 351 I C 2.669 178.942 176.117 0.259 0.000 1.100 351 I CA 0.625 62.191 61.300 0.443 0.000 1.374 351 I CB -0.099 38.228 38.000 0.544 0.000 1.057 351 I HN 0.145 nan 8.210 nan 0.000 0.413 352 L N -0.387 120.834 121.223 -0.003 0.000 2.083 352 L HA -0.235 4.106 4.340 0.002 0.000 0.209 352 L C 2.706 179.460 176.870 -0.193 0.000 1.083 352 L CA 1.125 55.776 54.840 -0.315 0.000 0.752 352 L CB -0.959 40.540 42.059 -0.933 0.000 0.899 352 L HN 0.364 nan 8.230 nan 0.000 0.433 353 H N 0.090 119.174 119.070 0.024 0.000 2.321 353 H HA -0.117 4.441 4.556 0.002 0.000 0.300 353 H C 2.427 177.784 175.328 0.048 0.000 1.087 353 H CA 1.309 57.404 56.048 0.078 0.000 1.319 353 H CB -0.364 29.415 29.762 0.027 0.000 1.379 353 H HN 0.290 nan 8.280 nan 0.000 0.501 354 L N -0.062 121.304 121.223 0.238 0.000 2.081 354 L HA -0.143 4.198 4.340 0.002 0.000 0.212 354 L C 2.695 179.565 176.870 0.001 0.000 1.080 354 L CA 1.276 56.241 54.840 0.208 0.000 0.754 354 L CB -0.745 41.531 42.059 0.362 0.000 0.893 354 L HN 0.317 nan 8.230 nan 0.000 0.433 355 G N -0.890 107.738 108.800 -0.287 0.000 2.509 355 G HA2 -0.207 3.755 3.960 0.002 0.000 0.218 355 G HA3 -0.207 3.755 3.960 0.002 0.000 0.218 355 G C 1.248 175.858 174.900 -0.483 0.000 1.124 355 G CA 0.353 44.852 45.100 -1.002 0.000 0.776 355 G HN 0.314 nan 8.290 nan 0.000 0.547 356 N N 0.074 118.652 118.700 -0.204 0.000 2.398 356 N HA 0.150 4.892 4.740 0.002 0.000 0.188 356 N C 0.635 176.072 175.510 -0.123 0.000 1.122 356 N CA -0.188 52.795 53.050 -0.112 0.000 0.866 356 N CB 0.171 38.660 38.487 0.004 0.000 0.970 356 N HN 0.277 nan 8.380 nan 0.000 0.462 357 I N 1.137 121.615 120.570 -0.153 0.000 2.618 357 I HA -0.049 4.122 4.170 0.002 0.000 0.284 357 I C 0.810 176.705 176.117 -0.370 0.000 1.146 357 I CA 0.277 61.410 61.300 -0.279 0.000 1.425 357 I CB 0.448 38.234 38.000 -0.356 0.000 1.383 357 I HN -0.138 nan 8.210 nan 0.000 0.562 358 K N 7.759 127.942 120.400 -0.361 0.000 2.449 358 K HA 0.382 4.703 4.320 0.002 0.000 0.257 358 K C -1.137 175.303 176.600 -0.266 0.000 0.989 358 K CA -0.562 55.580 56.287 -0.242 0.000 0.916 358 K CB 0.651 33.084 32.500 -0.112 0.000 1.136 358 K HN 0.226 nan 8.250 nan 0.000 0.439 359 F N 3.064 123.034 119.950 0.032 0.000 2.389 359 F HA 0.204 4.732 4.527 0.002 0.000 0.337 359 F C 1.001 176.819 175.800 0.030 0.000 1.112 359 F CA 0.078 58.101 58.000 0.038 0.000 1.192 359 F CB 0.831 39.860 39.000 0.048 0.000 1.185 359 F HN 0.519 nan 8.300 nan 0.000 0.552 360 E N 0.742 121.065 120.200 0.204 0.000 2.459 360 E HA 0.330 4.682 4.350 0.002 0.000 0.275 360 E C -1.454 175.209 176.600 0.105 0.000 0.987 360 E CA -1.324 55.152 56.400 0.126 0.000 0.828 360 E CB 1.794 31.537 29.700 0.072 0.000 1.428 360 E HN 0.350 nan 8.360 nan 0.000 0.457 361 K N 0.544 120.981 120.400 0.061 0.000 2.322 361 K HA 0.295 4.617 4.320 0.002 0.000 0.283 361 K C 0.074 176.691 176.600 0.028 0.000 1.042 361 K CA 0.096 56.401 56.287 0.030 0.000 0.958 361 K CB 1.007 33.514 32.500 0.012 0.000 0.984 361 K HN 0.646 nan 8.250 nan 0.000 0.473 362 G N 1.758 110.566 108.800 0.014 0.000 2.543 362 G HA2 0.324 4.285 3.960 0.002 0.000 0.267 362 G HA3 0.324 4.285 3.960 0.002 0.000 0.267 362 G C 0.805 175.709 174.900 0.007 0.000 1.406 362 G CA 0.246 45.363 45.100 0.028 0.000 1.048 362 G HN 0.692 nan 8.290 nan 0.000 0.548 363 A N -0.945 121.885 122.820 0.016 0.000 1.883 363 A HA 0.232 4.553 4.320 0.002 0.000 0.217 363 A C 1.748 179.326 177.584 -0.011 0.000 1.186 363 A CA 2.190 54.231 52.037 0.007 0.000 0.624 363 A CB -1.059 17.951 19.000 0.017 0.000 0.822 363 A HN 1.077 nan 8.150 nan 0.000 0.444 364 G N -1.697 107.085 108.800 -0.029 0.000 2.695 364 G HA2 0.397 4.358 3.960 0.002 0.000 0.213 364 G HA3 0.397 4.358 3.960 0.002 0.000 0.213 364 G C 0.475 175.319 174.900 -0.093 0.000 1.406 364 G CA 0.280 45.348 45.100 -0.053 0.000 1.049 364 G HN 0.307 nan 8.290 nan 0.000 0.573 365 E N 0.007 120.138 120.200 -0.116 0.000 2.204 365 E HA -0.003 4.348 4.350 0.002 0.000 0.194 365 E C 1.511 177.979 176.600 -0.221 0.000 0.989 365 E CA 0.523 56.846 56.400 -0.128 0.000 0.824 365 E CB -0.222 29.419 29.700 -0.099 0.000 0.756 365 E HN 0.333 nan 8.360 nan 0.000 0.477 366 G N 1.315 109.849 108.800 -0.443 0.000 2.483 366 G HA2 0.351 4.313 3.960 0.002 0.000 0.248 366 G HA3 0.351 4.313 3.960 0.002 0.000 0.248 366 G C -0.182 174.448 174.900 -0.450 0.000 1.248 366 G CA 0.042 44.586 45.100 -0.927 0.000 0.838 366 G HN 0.211 nan 8.290 nan 0.000 0.566 367 A N 0.120 122.863 122.820 -0.129 0.000 2.332 367 A HA 0.688 5.009 4.320 0.002 0.000 0.258 367 A C 0.456 178.210 177.584 0.284 0.000 1.087 367 A CA 0.156 52.258 52.037 0.108 0.000 0.802 367 A CB 0.754 19.813 19.000 0.099 0.000 1.042 367 A HN 1.942 nan 8.150 nan 0.000 0.489 368 V N -1.165 118.888 119.914 0.232 0.000 3.141 368 V HA 0.815 4.937 4.120 0.002 0.000 0.312 368 V C -1.041 175.178 176.094 0.209 0.000 1.157 368 V CA -1.008 61.422 62.300 0.215 0.000 1.041 368 V CB 1.695 33.604 31.823 0.142 0.000 1.071 368 V HN 0.810 nan 8.190 nan 0.000 0.441 369 L N 1.929 123.240 121.223 0.146 0.000 2.316 369 L HA 0.603 4.944 4.340 0.002 0.000 0.280 369 L C 0.741 177.630 176.870 0.032 0.000 1.006 369 L CA 0.224 55.103 54.840 0.065 0.000 0.836 369 L CB 1.322 43.404 42.059 0.039 0.000 1.221 369 L HN 0.848 nan 8.230 nan 0.000 0.418 370 K N 1.264 121.673 120.400 0.015 0.000 2.242 370 K HA 0.127 4.448 4.320 0.002 0.000 0.200 370 K C -0.075 176.520 176.600 -0.010 0.000 1.050 370 K CA 0.239 56.531 56.287 0.008 0.000 0.981 370 K CB 0.391 32.898 32.500 0.011 0.000 0.795 370 K HN 0.465 nan 8.250 nan 0.000 0.477 371 D N 1.186 121.569 120.400 -0.028 0.000 2.303 371 D HA 0.130 4.771 4.640 0.002 0.000 0.236 371 D C -0.335 175.934 176.300 -0.051 0.000 1.068 371 D CA -0.109 53.869 54.000 -0.037 0.000 0.830 371 D CB 1.270 42.044 40.800 -0.044 0.000 1.109 371 D HN -0.148 nan 8.370 nan 0.000 0.496 372 K N 2.014 122.390 120.400 -0.040 0.000 2.399 372 K HA 0.102 4.424 4.320 0.002 0.000 0.204 372 K C 1.373 177.944 176.600 -0.049 0.000 1.023 372 K CA -0.087 56.174 56.287 -0.044 0.000 1.127 372 K CB 0.666 33.150 32.500 -0.027 0.000 0.856 372 K HN 0.352 nan 8.250 nan 0.000 0.514 373 T N 1.208 115.734 114.554 -0.047 0.000 2.635 373 T HA -0.237 4.114 4.350 0.002 0.000 0.267 373 T C 2.012 176.668 174.700 -0.074 0.000 1.040 373 T CA 1.870 63.940 62.100 -0.049 0.000 1.156 373 T CB -0.135 68.713 68.868 -0.033 0.000 0.863 373 T HN 0.353 nan 8.240 nan 0.000 0.430 374 A N 0.921 123.708 122.820 -0.056 0.000 1.930 374 A HA 0.059 4.380 4.320 0.002 0.000 0.217 374 A C 2.281 179.843 177.584 -0.037 0.000 1.175 374 A CA 1.282 53.303 52.037 -0.027 0.000 0.627 374 A CB -0.814 18.195 19.000 0.015 0.000 0.815 374 A HN 0.427 nan 8.150 nan 0.000 0.443 375 L N 0.458 121.658 121.223 -0.038 0.000 2.012 375 L HA -0.236 4.105 4.340 0.002 0.000 0.210 375 L C 1.933 178.785 176.870 -0.029 0.000 1.073 375 L CA 2.481 57.317 54.840 -0.006 0.000 0.748 375 L CB -0.604 41.446 42.059 -0.015 0.000 0.891 375 L HN 0.336 nan 8.230 nan 0.000 0.431 376 N N 0.217 118.875 118.700 -0.071 0.000 2.120 376 N HA -0.140 4.601 4.740 0.002 0.000 0.188 376 N C 1.851 177.242 175.510 -0.198 0.000 1.024 376 N CA 1.643 54.633 53.050 -0.100 0.000 0.852 376 N CB -0.657 37.781 38.487 -0.081 0.000 1.003 376 N HN 0.564 nan 8.380 nan 0.000 0.424 377 A N 1.016 123.642 122.820 -0.323 0.000 1.877 377 A HA 0.001 4.322 4.320 0.002 0.000 0.216 377 A C 2.375 179.657 177.584 -0.504 0.000 1.186 377 A CA 2.045 53.683 52.037 -0.665 0.000 0.620 377 A CB -0.940 17.443 19.000 -1.028 0.000 0.822 377 A HN 0.320 nan 8.150 nan 0.000 0.443 378 A N -0.550 122.133 122.820 -0.228 0.000 1.883 378 A HA -0.102 4.220 4.320 0.002 0.000 0.217 378 A C 2.461 180.080 177.584 0.059 0.000 1.186 378 A CA 2.194 54.230 52.037 -0.000 0.000 0.624 378 A CB -0.965 18.205 19.000 0.283 0.000 0.822 378 A HN 0.462 nan 8.150 nan 0.000 0.444 379 S N -0.593 115.137 115.700 0.051 0.000 2.368 379 S HA -0.133 4.338 4.470 0.002 0.000 0.225 379 S C 2.063 176.656 174.600 -0.012 0.000 1.030 379 S CA 1.756 59.984 58.200 0.046 0.000 0.999 379 S CB -0.566 62.623 63.200 -0.018 0.000 0.844 379 S HN 0.704 nan 8.310 nan 0.000 0.459 380 T N 2.301 116.800 114.554 -0.092 0.000 2.684 380 T HA -0.114 4.237 4.350 0.002 0.000 0.267 380 T C 2.134 176.784 174.700 -0.083 0.000 1.036 380 T CA 1.711 63.750 62.100 -0.102 0.000 1.148 380 T CB -0.546 68.212 68.868 -0.182 0.000 0.863 380 T HN 0.453 nan 8.240 nan 0.000 0.436 381 V N -1.121 118.706 119.914 -0.145 0.000 2.548 381 V HA 0.022 4.143 4.120 0.002 0.000 0.249 381 V C 2.039 178.091 176.094 -0.070 0.000 1.055 381 V CA 1.350 63.575 62.300 -0.126 0.000 1.065 381 V CB -1.172 30.547 31.823 -0.174 0.000 0.681 381 V HN 0.266 nan 8.190 nan 0.000 0.462 382 F N 2.475 122.444 119.950 0.031 0.000 2.456 382 F HA 0.447 4.975 4.527 0.002 0.000 0.298 382 F C 2.118 177.883 175.800 -0.059 0.000 1.104 382 F CA 0.414 58.434 58.000 0.032 0.000 1.435 382 F CB -0.962 38.075 39.000 0.062 0.000 1.078 382 F HN 0.430 nan 8.300 nan 0.000 0.546 383 G N 1.163 110.014 108.800 0.085 0.000 2.298 383 G HA2 -0.113 3.848 3.960 0.002 0.000 0.287 383 G HA3 -0.113 3.848 3.960 0.002 0.000 0.287 383 G C -0.049 174.798 174.900 -0.088 0.000 1.075 383 G CA 0.251 45.348 45.100 -0.005 0.000 0.960 383 G HN 0.568 nan 8.290 nan 0.000 0.502 384 V N -3.313 116.519 119.914 -0.138 0.000 3.158 384 V HA 0.823 4.944 4.120 0.002 0.000 0.315 384 V C 0.339 176.329 176.094 -0.172 0.000 1.148 384 V CA -1.644 60.498 62.300 -0.264 0.000 1.042 384 V CB 2.093 33.545 31.823 -0.618 0.000 1.101 384 V HN 0.308 nan 8.190 nan 0.000 0.448 385 N N 2.415 121.011 118.700 -0.173 0.000 2.422 385 N HA 0.393 5.134 4.740 0.002 0.000 0.264 385 N C -1.654 173.800 175.510 -0.093 0.000 1.063 385 N CA -1.944 51.041 53.050 -0.109 0.000 0.959 385 N CB 1.856 40.286 38.487 -0.095 0.000 1.087 385 N HN 0.562 nan 8.380 nan 0.000 0.483 386 P HA -0.030 nan 4.420 nan 0.000 0.219 386 P C 1.011 178.298 177.300 -0.022 0.000 1.150 386 P CA 0.812 63.891 63.100 -0.036 0.000 0.814 386 P CB 0.441 32.123 31.700 -0.030 0.000 0.787 387 S N 0.102 115.786 115.700 -0.026 0.000 2.368 387 S HA -0.083 4.388 4.470 0.002 0.000 0.225 387 S C 2.136 176.725 174.600 -0.019 0.000 1.030 387 S CA 1.202 59.391 58.200 -0.018 0.000 0.999 387 S CB -1.201 61.987 63.200 -0.021 0.000 0.844 387 S HN -0.034 nan 8.310 nan 0.000 0.459 388 V N 1.985 121.877 119.914 -0.037 0.000 2.332 388 V HA -0.160 3.961 4.120 0.002 0.000 0.248 388 V C 2.265 178.344 176.094 -0.025 0.000 1.055 388 V CA 1.656 63.931 62.300 -0.041 0.000 1.038 388 V CB -0.688 31.094 31.823 -0.069 0.000 0.651 388 V HN 0.384 nan 8.190 nan 0.000 0.450 389 L N 0.355 121.561 121.223 -0.029 0.000 2.056 389 L HA -0.135 4.206 4.340 0.002 0.000 0.207 389 L C 2.401 179.316 176.870 0.076 0.000 1.078 389 L CA 2.302 57.154 54.840 0.020 0.000 0.749 389 L CB -0.811 41.253 42.059 0.008 0.000 0.901 389 L HN 0.470 nan 8.230 nan 0.000 0.433 390 E N -0.518 119.720 120.200 0.062 0.000 2.077 390 E HA -0.277 4.074 4.350 0.002 0.000 0.193 390 E C 2.198 178.843 176.600 0.076 0.000 0.989 390 E CA 1.319 57.776 56.400 0.096 0.000 0.800 390 E CB -0.037 29.700 29.700 0.062 0.000 0.746 390 E HN 0.492 nan 8.360 nan 0.000 0.452 391 K N -0.152 120.265 120.400 0.028 0.000 2.057 391 K HA -0.079 4.243 4.320 0.002 0.000 0.206 391 K C 2.025 178.629 176.600 0.007 0.000 1.050 391 K CA 1.040 57.325 56.287 -0.002 0.000 0.935 391 K CB -0.095 32.394 32.500 -0.019 0.000 0.715 391 K HN 0.157 nan 8.250 nan 0.000 0.439 392 A N 0.786 123.623 122.820 0.027 0.000 1.972 392 A HA -0.118 4.203 4.320 0.002 0.000 0.219 392 A C 1.989 179.604 177.584 0.052 0.000 1.169 392 A CA 1.182 53.243 52.037 0.039 0.000 0.635 392 A CB -0.452 18.580 19.000 0.054 0.000 0.810 392 A HN 0.181 nan 8.150 nan 0.000 0.446 393 L N -1.728 119.545 121.223 0.082 0.000 2.044 393 L HA -0.080 4.261 4.340 0.002 0.000 0.205 393 L C 2.763 179.618 176.870 -0.026 0.000 1.075 393 L CA 1.485 56.371 54.840 0.077 0.000 0.747 393 L CB -0.295 41.905 42.059 0.235 0.000 0.903 393 L HN 0.375 nan 8.230 nan 0.000 0.435 394 M N -1.551 118.051 119.600 0.003 0.000 2.534 394 M HA 0.034 4.515 4.480 0.002 0.000 0.263 394 M C 0.099 176.385 176.300 -0.024 0.000 1.152 394 M CA 0.847 56.136 55.300 -0.018 0.000 1.145 394 M CB 0.557 33.190 32.600 0.055 0.000 1.333 394 M HN 0.062 nan 8.290 nan 0.000 0.477 395 E N 1.277 121.439 120.200 -0.063 0.000 3.786 395 E HA 0.237 4.588 4.350 0.002 0.000 0.215 395 E C -2.449 174.130 176.600 -0.034 0.000 1.188 395 E CA -1.604 54.747 56.400 -0.081 0.000 1.248 395 E CB 0.638 30.235 29.700 -0.172 0.000 1.260 395 E HN 0.144 nan 8.360 nan 0.000 0.426 396 P HA 0.096 nan 4.420 nan 0.000 0.275 396 P C -0.354 176.947 177.300 0.001 0.000 1.228 396 P CA -0.254 62.847 63.100 0.001 0.000 0.786 396 P CB 1.004 32.709 31.700 0.008 0.000 0.927 397 R N 2.251 122.753 120.500 0.003 0.000 2.349 397 R HA 0.596 4.937 4.340 0.002 0.000 0.299 397 R C 0.481 176.786 176.300 0.009 0.000 1.027 397 R CA -0.584 55.518 56.100 0.004 0.000 0.958 397 R CB 0.508 30.810 30.300 0.003 0.000 1.047 397 R HN 0.558 nan 8.270 nan 0.000 0.468 398 I N -1.153 119.422 120.570 0.009 0.000 3.145 398 I HA 0.461 4.632 4.170 0.002 0.000 0.313 398 I C -0.763 175.359 176.117 0.009 0.000 1.122 398 I CA -1.377 59.929 61.300 0.010 0.000 0.987 398 I CB 1.590 39.596 38.000 0.009 0.000 1.236 398 I HN 0.342 nan 8.210 nan 0.000 0.453 399 L N 2.777 124.006 121.223 0.010 0.000 2.380 399 L HA 0.569 4.910 4.340 0.002 0.000 0.273 399 L C 0.206 177.082 176.870 0.009 0.000 1.138 399 L CA -0.424 54.421 54.840 0.009 0.000 0.832 399 L CB 1.283 43.349 42.059 0.010 0.000 1.124 399 L HN 0.834 nan 8.230 nan 0.000 0.454 400 A N 2.864 125.688 122.820 0.008 0.000 2.409 400 A HA 0.654 4.976 4.320 0.002 0.000 0.300 400 A C 0.512 178.101 177.584 0.008 0.000 1.273 400 A CA 0.208 52.249 52.037 0.008 0.000 0.774 400 A CB 0.832 19.837 19.000 0.007 0.000 1.144 400 A HN 0.997 nan 8.150 nan 0.000 0.472 401 G N 2.531 111.337 108.800 0.009 0.000 2.557 401 G HA2 -0.322 3.639 3.960 0.002 0.000 0.292 401 G HA3 -0.322 3.639 3.960 0.002 0.000 0.292 401 G C 0.865 175.770 174.900 0.009 0.000 1.162 401 G CA 0.703 45.808 45.100 0.009 0.000 0.964 401 G HN 0.821 nan 8.290 nan 0.000 0.541 402 R N 0.940 121.445 120.500 0.008 0.000 2.362 402 R HA 0.221 4.562 4.340 0.002 0.000 0.227 402 R C 0.264 176.568 176.300 0.007 0.000 0.905 402 R CA 0.097 56.201 56.100 0.008 0.000 1.067 402 R CB 0.196 30.501 30.300 0.007 0.000 1.078 402 R HN 0.483 nan 8.270 nan 0.000 0.516 403 D N 0.908 121.313 120.400 0.007 0.000 2.362 403 D HA 0.043 4.684 4.640 0.002 0.000 0.242 403 D C -0.928 175.376 176.300 0.007 0.000 1.132 403 D CA -0.154 53.850 54.000 0.006 0.000 0.907 403 D CB 0.998 41.802 40.800 0.006 0.000 1.195 403 D HN -0.162 nan 8.370 nan 0.000 0.429 404 L N 3.798 125.025 121.223 0.006 0.000 2.280 404 L HA 0.410 4.751 4.340 0.002 0.000 0.287 404 L C -1.319 175.554 176.870 0.005 0.000 1.023 404 L CA -0.470 54.373 54.840 0.006 0.000 0.819 404 L CB 1.282 43.344 42.059 0.005 0.000 1.212 404 L HN 0.130 nan 8.230 nan 0.000 0.420 405 V N 5.021 124.939 119.914 0.006 0.000 2.444 405 V HA 0.685 4.806 4.120 0.002 0.000 0.294 405 V C 0.316 176.414 176.094 0.007 0.000 1.022 405 V CA -0.704 61.600 62.300 0.007 0.000 0.850 405 V CB 1.433 33.262 31.823 0.009 0.000 0.992 405 V HN 0.908 nan 8.190 nan 0.000 0.426 406 A N 5.004 127.827 122.820 0.004 0.000 2.404 406 A HA 0.548 4.870 4.320 0.002 0.000 0.273 406 A C 0.330 177.921 177.584 0.012 0.000 1.144 406 A CA -0.348 51.688 52.037 -0.001 0.000 0.806 406 A CB 0.179 19.172 19.000 -0.013 0.000 1.080 406 A HN 0.756 nan 8.150 nan 0.000 0.509 407 Q N 0.792 120.601 119.800 0.016 0.000 2.407 407 Q HA 0.234 4.575 4.340 0.002 0.000 0.214 407 Q C -0.461 175.588 176.000 0.082 0.000 1.043 407 Q CA 0.180 56.007 55.803 0.040 0.000 0.983 407 Q CB 0.684 29.439 28.738 0.028 0.000 1.211 407 Q HN 0.872 nan 8.270 nan 0.000 0.564 408 H N -0.090 118.970 119.070 -0.016 0.000 3.092 408 H HA 0.385 4.942 4.556 0.002 0.000 0.308 408 H C -0.822 174.487 175.328 -0.031 0.000 1.047 408 H CA -0.348 55.690 56.048 -0.018 0.000 1.466 408 H CB 0.326 30.083 29.762 -0.008 0.000 1.597 408 H HN 0.366 nan 8.280 nan 0.000 0.512 409 L N 3.793 125.128 121.223 0.186 0.000 2.417 409 L HA 0.097 4.438 4.340 0.002 0.000 0.268 409 L C 0.721 177.574 176.870 -0.028 0.000 1.158 409 L CA -0.627 54.228 54.840 0.026 0.000 0.819 409 L CB 0.490 42.526 42.059 -0.039 0.000 1.112 409 L HN 0.747 nan 8.230 nan 0.000 0.458 410 N N 1.713 120.370 118.700 -0.072 0.000 2.285 410 N HA 0.022 4.763 4.740 0.002 0.000 0.262 410 N C 0.731 176.191 175.510 -0.083 0.000 1.299 410 N CA -0.619 52.382 53.050 -0.082 0.000 0.930 410 N CB 0.153 38.602 38.487 -0.064 0.000 1.157 410 N HN 0.270 nan 8.380 nan 0.000 0.532 411 V N -0.408 119.485 119.914 -0.036 0.000 2.295 411 V HA -0.216 3.905 4.120 0.002 0.000 0.246 411 V C 2.483 178.561 176.094 -0.026 0.000 1.049 411 V CA 2.261 64.563 62.300 0.004 0.000 1.024 411 V CB -1.030 30.840 31.823 0.078 0.000 0.648 411 V HN 0.814 nan 8.190 nan 0.000 0.447 412 E N 0.008 120.198 120.200 -0.016 0.000 2.072 412 E HA -0.238 4.113 4.350 0.002 0.000 0.191 412 E C 2.290 178.867 176.600 -0.039 0.000 0.985 412 E CA 1.278 57.675 56.400 -0.006 0.000 0.801 412 E CB -0.023 29.676 29.700 -0.002 0.000 0.750 412 E HN 0.551 nan 8.360 nan 0.000 0.452 413 K N -0.031 120.329 120.400 -0.067 0.000 2.097 413 K HA -0.040 4.281 4.320 0.002 0.000 0.205 413 K C 2.350 178.860 176.600 -0.151 0.000 1.050 413 K CA 1.162 57.401 56.287 -0.079 0.000 0.938 413 K CB 0.032 32.493 32.500 -0.063 0.000 0.718 413 K HN -0.011 nan 8.250 nan 0.000 0.442 414 S N 0.558 116.083 115.700 -0.291 0.000 2.355 414 S HA -0.150 4.321 4.470 0.002 0.000 0.222 414 S C 2.043 176.303 174.600 -0.568 0.000 1.031 414 S CA 1.426 59.246 58.200 -0.632 0.000 0.993 414 S CB -0.228 62.214 63.200 -1.264 0.000 0.859 414 S HN 0.321 nan 8.310 nan 0.000 0.453 415 S N 1.312 116.836 115.700 -0.294 0.000 2.370 415 S HA -0.106 4.365 4.470 0.002 0.000 0.226 415 S C 2.026 176.690 174.600 0.107 0.000 1.033 415 S CA 1.709 59.976 58.200 0.112 0.000 1.011 415 S CB -0.466 62.853 63.200 0.199 0.000 0.852 415 S HN 0.467 nan 8.310 nan 0.000 0.457 416 S N 0.521 116.242 115.700 0.035 0.000 2.399 416 S HA -0.054 4.417 4.470 0.002 0.000 0.231 416 S C 2.095 176.723 174.600 0.048 0.000 1.022 416 S CA 1.201 59.429 58.200 0.047 0.000 0.983 416 S CB -0.533 62.678 63.200 0.017 0.000 0.803 416 S HN 0.625 nan 8.310 nan 0.000 0.480 417 S N 1.422 117.130 115.700 0.013 0.000 2.357 417 S HA -0.065 4.406 4.470 0.002 0.000 0.221 417 S C 2.144 176.794 174.600 0.083 0.000 1.031 417 S CA 0.694 58.909 58.200 0.025 0.000 0.982 417 S CB -0.291 62.900 63.200 -0.015 0.000 0.853 417 S HN 0.382 nan 8.310 nan 0.000 0.458 418 R N 1.168 121.749 120.500 0.136 0.000 2.103 418 R HA -0.140 4.201 4.340 0.002 0.000 0.242 418 R C 1.321 177.756 176.300 0.226 0.000 1.142 418 R CA 2.259 58.507 56.100 0.246 0.000 0.960 418 R CB -1.164 29.394 30.300 0.429 0.000 0.858 418 R HN 0.383 nan 8.270 nan 0.000 0.439 419 D N 0.129 120.652 120.400 0.205 0.000 2.144 419 D HA -0.042 4.599 4.640 0.002 0.000 0.200 419 D C 1.764 178.130 176.300 0.111 0.000 0.978 419 D CA 1.483 55.593 54.000 0.185 0.000 0.833 419 D CB -0.250 40.639 40.800 0.148 0.000 0.961 419 D HN 0.363 nan 8.370 nan 0.000 0.470 420 A N 0.748 123.620 122.820 0.086 0.000 1.902 420 A HA -0.149 4.172 4.320 0.002 0.000 0.217 420 A C 2.137 179.752 177.584 0.052 0.000 1.181 420 A CA 1.120 53.191 52.037 0.057 0.000 0.623 420 A CB -0.710 18.316 19.000 0.043 0.000 0.818 420 A HN 0.278 nan 8.150 nan 0.000 0.443 421 L N -0.121 121.136 121.223 0.056 0.000 2.017 421 L HA -0.095 4.246 4.340 0.002 0.000 0.208 421 L C 2.322 179.197 176.870 0.008 0.000 1.073 421 L CA 1.978 56.819 54.840 0.002 0.000 0.745 421 L CB -0.663 41.391 42.059 -0.009 0.000 0.894 421 L HN 0.124 nan 8.230 nan 0.000 0.432 422 V N -0.049 119.923 119.914 0.096 0.000 2.343 422 V HA -0.315 3.807 4.120 0.002 0.000 0.247 422 V C 2.661 178.835 176.094 0.135 0.000 1.051 422 V CA 2.220 64.615 62.300 0.158 0.000 1.036 422 V CB -0.634 31.320 31.823 0.219 0.000 0.654 422 V HN 0.486 nan 8.190 nan 0.000 0.451 423 K N -0.159 120.294 120.400 0.088 0.000 2.097 423 K HA -0.076 4.246 4.320 0.002 0.000 0.205 423 K C 2.283 178.943 176.600 0.101 0.000 1.050 423 K CA 1.344 57.688 56.287 0.095 0.000 0.938 423 K CB -0.356 32.181 32.500 0.062 0.000 0.718 423 K HN 0.479 nan 8.250 nan 0.000 0.442 424 A N 1.378 124.224 122.820 0.044 0.000 1.898 424 A HA -0.120 4.201 4.320 0.002 0.000 0.216 424 A C 2.118 179.671 177.584 -0.052 0.000 1.181 424 A CA 1.148 53.172 52.037 -0.021 0.000 0.620 424 A CB -0.611 18.354 19.000 -0.058 0.000 0.819 424 A HN 0.135 nan 8.150 nan 0.000 0.442 425 L N -2.266 118.950 121.223 -0.012 0.000 2.012 425 L HA -0.235 4.106 4.340 0.002 0.000 0.210 425 L C 2.588 179.507 176.870 0.081 0.000 1.073 425 L CA 2.055 56.901 54.840 0.010 0.000 0.748 425 L CB -0.609 41.484 42.059 0.057 0.000 0.891 425 L HN 0.580 nan 8.230 nan 0.000 0.431 426 Y N 0.329 120.666 120.300 0.062 0.000 2.200 426 Y HA -0.131 4.421 4.550 0.002 0.000 0.290 426 Y C 2.342 178.269 175.900 0.044 0.000 1.137 426 Y CA 1.497 59.651 58.100 0.090 0.000 1.163 426 Y CB -0.520 38.018 38.460 0.131 0.000 0.988 426 Y HN 0.083 nan 8.280 nan 0.000 0.518 427 G N -0.140 108.756 108.800 0.160 0.000 2.418 427 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 427 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 427 G C 1.735 176.648 174.900 0.021 0.000 1.158 427 G CA 0.828 45.978 45.100 0.082 0.000 0.771 427 G HN 0.333 nan 8.290 nan 0.000 0.545 428 R N -0.696 119.775 120.500 -0.048 0.000 2.090 428 R HA 0.080 4.421 4.340 0.002 0.000 0.228 428 R C 2.453 178.715 176.300 -0.063 0.000 1.110 428 R CA 0.843 56.888 56.100 -0.091 0.000 0.973 428 R CB -0.499 29.663 30.300 -0.230 0.000 0.869 428 R HN 0.355 nan 8.270 nan 0.000 0.440 429 L N 0.468 121.629 121.223 -0.104 0.000 1.990 429 L HA -0.206 4.135 4.340 0.002 0.000 0.213 429 L C 1.990 178.783 176.870 -0.128 0.000 1.072 429 L CA 1.746 56.513 54.840 -0.122 0.000 0.755 429 L CB -0.678 41.256 42.059 -0.208 0.000 0.889 429 L HN 0.051 nan 8.230 nan 0.000 0.432 430 F N -0.432 119.292 119.950 -0.376 0.000 2.091 430 F HA -0.262 4.266 4.527 0.002 0.000 0.299 430 F C 2.180 177.828 175.800 -0.253 0.000 1.103 430 F CA 1.915 59.678 58.000 -0.394 0.000 1.228 430 F CB -0.321 38.438 39.000 -0.403 0.000 0.984 430 F HN 0.068 nan 8.300 nan 0.000 0.477 431 L N -1.545 119.632 121.223 -0.077 0.000 2.046 431 L HA -0.248 4.093 4.340 0.002 0.000 0.208 431 L C 2.313 179.102 176.870 -0.137 0.000 1.077 431 L CA 1.673 56.441 54.840 -0.121 0.000 0.747 431 L CB -0.901 41.148 42.059 -0.017 0.000 0.896 431 L HN 0.426 nan 8.230 nan 0.000 0.432 432 W N 0.849 122.001 121.300 -0.247 0.000 2.355 432 W HA -0.207 4.454 4.660 0.002 0.000 0.309 432 W C 2.298 178.682 176.519 -0.225 0.000 1.206 432 W CA 1.458 58.680 57.345 -0.206 0.000 1.284 432 W CB -0.307 29.051 29.460 -0.171 0.000 1.145 432 W HN -0.041 nan 8.180 nan 0.000 0.502 433 L N -0.321 120.749 121.223 -0.256 0.000 1.990 433 L HA -0.323 4.018 4.340 0.002 0.000 0.213 433 L C 2.300 178.895 176.870 -0.459 0.000 1.072 433 L CA 1.798 56.374 54.840 -0.439 0.000 0.755 433 L CB -1.533 40.134 42.059 -0.653 0.000 0.889 433 L HN -0.138 nan 8.230 nan 0.000 0.432 434 V N -0.049 119.524 119.914 -0.568 0.000 2.343 434 V HA -0.316 3.805 4.120 0.002 0.000 0.247 434 V C 2.559 178.433 176.094 -0.366 0.000 1.051 434 V CA 2.106 64.118 62.300 -0.480 0.000 1.036 434 V CB -0.639 30.874 31.823 -0.518 0.000 0.654 434 V HN 0.478 nan 8.190 nan 0.000 0.451 435 K N -0.004 120.177 120.400 -0.366 0.000 2.057 435 K HA -0.208 4.113 4.320 0.002 0.000 0.207 435 K C 2.297 178.647 176.600 -0.416 0.000 1.049 435 K CA 1.320 57.410 56.287 -0.327 0.000 0.931 435 K CB -0.085 32.253 32.500 -0.270 0.000 0.714 435 K HN 0.262 nan 8.250 nan 0.000 0.440 436 K N 0.830 120.864 120.400 -0.611 0.000 2.026 436 K HA -0.113 4.208 4.320 0.002 0.000 0.208 436 K C 2.228 178.489 176.600 -0.564 0.000 1.048 436 K CA 1.352 57.210 56.287 -0.716 0.000 0.929 436 K CB -0.386 31.467 32.500 -1.077 0.000 0.713 436 K HN 0.256 nan 8.250 nan 0.000 0.439 437 I N 1.935 122.249 120.570 -0.426 0.000 2.163 437 I HA -0.337 3.835 4.170 0.002 0.000 0.243 437 I C 2.019 177.976 176.117 -0.266 0.000 1.085 437 I CA 1.220 62.336 61.300 -0.305 0.000 1.347 437 I CB -0.395 37.490 38.000 -0.192 0.000 1.044 437 I HN 0.158 nan 8.210 nan 0.000 0.408 438 N N 0.751 119.299 118.700 -0.253 0.000 2.104 438 N HA -0.235 4.506 4.740 0.002 0.000 0.190 438 N C 1.634 177.023 175.510 -0.202 0.000 1.024 438 N CA 1.314 54.240 53.050 -0.207 0.000 0.853 438 N CB -0.769 37.602 38.487 -0.193 0.000 1.008 438 N HN 0.443 nan 8.380 nan 0.000 0.424 439 N N 1.071 119.631 118.700 -0.233 0.000 2.166 439 N HA -0.111 4.630 4.740 0.002 0.000 0.186 439 N C 1.526 176.917 175.510 -0.198 0.000 1.019 439 N CA 0.969 53.897 53.050 -0.204 0.000 0.856 439 N CB 0.073 38.429 38.487 -0.219 0.000 0.993 439 N HN -0.030 nan 8.380 nan 0.000 0.426 440 V N 1.772 121.543 119.914 -0.239 0.000 2.392 440 V HA -0.192 3.930 4.120 0.002 0.000 0.249 440 V C 2.253 178.249 176.094 -0.163 0.000 1.059 440 V CA 1.245 63.419 62.300 -0.211 0.000 1.051 440 V CB -0.362 31.312 31.823 -0.248 0.000 0.658 440 V HN 0.339 nan 8.190 nan 0.000 0.455 441 L N -1.013 120.114 121.223 -0.160 0.000 2.591 441 L HA 0.095 4.436 4.340 0.002 0.000 0.228 441 L C 1.295 178.091 176.870 -0.123 0.000 1.133 441 L CA 0.067 54.826 54.840 -0.135 0.000 0.880 441 L CB -0.136 41.843 42.059 -0.134 0.000 1.033 441 L HN 0.339 nan 8.230 nan 0.000 0.450 442 C N 1.303 120.528 119.300 -0.124 0.000 2.400 442 C HA 0.210 4.671 4.460 0.002 0.000 0.457 442 C C 1.496 176.431 174.990 -0.092 0.000 1.020 442 C CA -0.364 58.590 59.018 -0.107 0.000 1.258 442 C CB -0.833 26.841 27.740 -0.109 0.000 1.532 442 C HN 0.398 nan 8.230 nan 0.000 0.537 443 Q N 1.162 120.912 119.800 -0.084 0.000 2.350 443 Q HA 0.376 4.717 4.340 0.002 0.000 0.225 443 Q C 0.346 176.312 176.000 -0.057 0.000 0.878 443 Q CA 0.937 56.696 55.803 -0.073 0.000 0.935 443 Q CB 0.384 29.077 28.738 -0.075 0.000 1.099 443 Q HN 0.719 nan 8.270 nan 0.000 0.527 444 E N -0.113 120.057 120.200 -0.051 0.000 2.366 444 E HA 0.321 4.673 4.350 0.002 0.000 0.278 444 E C -0.893 175.688 176.600 -0.032 0.000 0.923 444 E CA -0.562 55.817 56.400 -0.034 0.000 0.761 444 E CB 1.909 31.596 29.700 -0.021 0.000 1.231 444 E HN 0.016 nan 8.360 nan 0.000 0.443 445 R N 1.466 121.951 120.500 -0.025 0.000 2.590 445 R HA 0.101 4.442 4.340 0.002 0.000 0.274 445 R C 0.511 176.806 176.300 -0.009 0.000 1.061 445 R CA 0.133 56.220 56.100 -0.021 0.000 1.081 445 R CB 0.572 30.860 30.300 -0.021 0.000 0.984 445 R HN 0.378 nan 8.270 nan 0.000 0.448 446 K N 0.976 121.377 120.400 0.002 0.000 2.098 446 K HA 0.382 4.703 4.320 0.002 0.000 0.257 446 K C 0.203 176.795 176.600 -0.013 0.000 0.999 446 K CA -0.448 55.858 56.287 0.032 0.000 0.924 446 K CB 1.460 34.011 32.500 0.085 0.000 1.028 446 K HN 0.505 nan 8.250 nan 0.000 0.466 447 A N 1.571 124.362 122.820 -0.049 0.000 1.924 447 A HA 0.166 4.487 4.320 0.002 0.000 0.211 447 A C -0.224 177.018 177.584 -0.570 0.000 1.198 447 A CA 0.631 52.458 52.037 -0.349 0.000 0.657 447 A CB -0.267 18.483 19.000 -0.416 0.000 0.852 447 A HN 0.684 nan 8.150 nan 0.000 0.454 448 Y N -2.186 118.251 120.300 0.228 0.000 2.644 448 Y HA 0.571 5.122 4.550 0.002 0.000 0.338 448 Y C -0.670 175.493 175.900 0.438 0.000 1.119 448 Y CA -1.723 56.515 58.100 0.229 0.000 1.060 448 Y CB 1.373 39.901 38.460 0.114 0.000 1.294 448 Y HN 0.320 nan 8.280 nan 0.000 0.472 449 F N -0.708 119.507 119.950 0.442 0.000 2.631 449 F HA 0.860 5.388 4.527 0.002 0.000 0.308 449 F C -1.993 174.017 175.800 0.350 0.000 1.097 449 F CA -1.523 56.712 58.000 0.392 0.000 0.952 449 F CB 1.225 40.347 39.000 0.204 0.000 1.307 449 F HN 0.260 nan 8.300 nan 0.000 0.450 450 I N 2.355 123.260 120.570 0.558 0.000 2.389 450 I HA 0.576 4.747 4.170 0.002 0.000 0.288 450 I C 0.167 176.468 176.117 0.308 0.000 0.999 450 I CA -0.982 60.511 61.300 0.322 0.000 1.129 450 I CB 1.808 39.991 38.000 0.305 0.000 1.288 450 I HN 0.978 nan 8.210 nan 0.000 0.444 451 G N 5.774 114.718 108.800 0.240 0.000 2.335 451 G HA2 0.572 4.533 3.960 0.002 0.000 0.316 451 G HA3 0.572 4.533 3.960 0.002 0.000 0.316 451 G C -0.726 173.957 174.900 -0.361 0.000 1.129 451 G CA -0.305 44.597 45.100 -0.330 0.000 0.899 451 G HN 0.343 nan 8.290 nan 0.000 0.448 452 V N 3.443 123.072 119.914 -0.474 0.000 2.384 452 V HA 0.380 4.501 4.120 0.002 0.000 0.287 452 V C -0.251 175.771 176.094 -0.119 0.000 1.020 452 V CA -0.873 61.325 62.300 -0.170 0.000 0.850 452 V CB 1.355 33.128 31.823 -0.085 0.000 0.987 452 V HN 0.663 nan 8.190 nan 0.000 0.436 453 L N 4.165 125.466 121.223 0.131 0.000 2.275 453 L HA 0.686 5.027 4.340 0.002 0.000 0.288 453 L C -0.507 176.457 176.870 0.156 0.000 1.046 453 L CA 0.358 55.372 54.840 0.290 0.000 0.805 453 L CB 1.259 43.529 42.059 0.351 0.000 1.193 453 L HN 0.738 nan 8.230 nan 0.000 0.426 454 D N 5.431 125.915 120.400 0.139 0.000 2.400 454 D HA 0.248 4.889 4.640 0.002 0.000 0.272 454 D C -0.270 176.060 176.300 0.050 0.000 1.220 454 D CA -0.381 53.660 54.000 0.067 0.000 0.897 454 D CB 0.310 41.122 40.800 0.020 0.000 1.134 454 D HN 0.514 nan 8.370 nan 0.000 0.507 455 I N -0.837 119.776 120.570 0.071 0.000 2.945 455 I HA 0.445 4.616 4.170 0.002 0.000 0.292 455 I C 0.264 176.389 176.117 0.012 0.000 1.093 455 I CA -0.642 60.692 61.300 0.056 0.000 1.336 455 I CB 1.051 39.082 38.000 0.051 0.000 1.435 455 I HN -0.025 nan 8.210 nan 0.000 0.593 456 S N 2.899 118.603 115.700 0.007 0.000 2.525 456 S HA 0.290 4.761 4.470 0.002 0.000 0.285 456 S C 0.445 175.061 174.600 0.028 0.000 1.283 456 S CA -0.204 58.002 58.200 0.010 0.000 1.072 456 S CB 0.412 63.626 63.200 0.024 0.000 0.867 456 S HN 0.909 nan 8.310 nan 0.000 0.492 457 G N 1.532 110.353 108.800 0.036 0.000 2.562 457 G HA2 0.461 4.422 3.960 0.002 0.000 0.275 457 G HA3 0.461 4.422 3.960 0.002 0.000 0.275 457 G C -0.410 174.526 174.900 0.060 0.000 1.196 457 G CA -0.812 44.333 45.100 0.075 0.000 0.908 457 G HN 0.612 nan 8.290 nan 0.000 0.524 458 F N 0.987 120.928 119.950 -0.015 0.000 2.623 458 F HA 0.198 4.726 4.527 0.002 0.000 0.383 458 F C 0.943 176.653 175.800 -0.149 0.000 1.077 458 F CA 0.599 58.556 58.000 -0.071 0.000 1.268 458 F CB 0.495 39.454 39.000 -0.068 0.000 1.053 458 F HN 0.573 nan 8.300 nan 0.000 0.571 459 E N 6.539 126.264 120.200 -0.792 0.000 2.321 459 E HA 0.560 4.911 4.350 0.002 0.000 0.278 459 E C -1.723 174.383 176.600 -0.825 0.000 0.902 459 E CA -0.895 55.108 56.400 -0.661 0.000 0.758 459 E CB 1.808 31.117 29.700 -0.652 0.000 1.213 459 E HN 0.565 nan 8.360 nan 0.000 0.426 460 I N 3.123 123.304 120.570 -0.649 0.000 2.466 460 I HA 0.442 4.613 4.170 0.002 0.000 0.289 460 I C -1.055 174.797 176.117 -0.441 0.000 1.026 460 I CA -0.859 60.151 61.300 -0.483 0.000 1.078 460 I CB 0.784 38.657 38.000 -0.212 0.000 1.249 460 I HN 0.465 nan 8.210 nan 0.000 0.429 461 F N 3.684 123.580 119.950 -0.091 0.000 2.572 461 F HA 0.485 5.013 4.527 0.002 0.000 0.342 461 F C 1.517 177.286 175.800 -0.052 0.000 1.064 461 F CA -1.167 56.801 58.000 -0.053 0.000 1.008 461 F CB 0.765 39.748 39.000 -0.028 0.000 1.303 461 F HN 0.296 nan 8.300 nan 0.000 0.492 462 K N -0.221 120.294 120.400 0.192 0.000 2.103 462 K HA -0.001 4.320 4.320 0.002 0.000 0.207 462 K C -0.312 176.337 176.600 0.082 0.000 1.048 462 K CA 1.179 57.518 56.287 0.087 0.000 0.930 462 K CB -0.067 32.469 32.500 0.061 0.000 0.716 462 K HN 0.178 nan 8.250 nan 0.000 0.444 463 V N 2.513 122.506 119.914 0.133 0.000 2.407 463 V HA 0.183 4.304 4.120 0.002 0.000 0.291 463 V C -0.926 175.276 176.094 0.181 0.000 1.018 463 V CA -1.059 61.314 62.300 0.122 0.000 0.842 463 V CB 1.492 33.383 31.823 0.113 0.000 0.996 463 V HN 0.182 nan 8.190 nan 0.000 0.426 464 N N 2.631 121.403 118.700 0.120 0.000 2.372 464 N HA 0.568 5.309 4.740 0.002 0.000 0.291 464 N C -0.281 175.426 175.510 0.329 0.000 1.024 464 N CA -0.156 52.988 53.050 0.157 0.000 0.873 464 N CB 2.342 40.744 38.487 -0.143 0.000 1.206 464 N HN 0.619 nan 8.380 nan 0.000 0.486 465 S N 0.369 116.303 115.700 0.390 0.000 2.855 465 S HA 0.369 4.840 4.470 0.002 0.000 0.308 465 S C 0.828 175.631 174.600 0.340 0.000 1.077 465 S CA -0.554 57.944 58.200 0.496 0.000 0.896 465 S CB 0.328 63.714 63.200 0.310 0.000 1.339 465 S HN 0.432 nan 8.310 nan 0.000 0.602 466 F N 1.993 121.730 119.950 -0.355 0.000 2.171 466 F HA 0.002 4.530 4.527 0.002 0.000 0.300 466 F C 1.845 177.365 175.800 -0.468 0.000 1.090 466 F CA 2.292 59.641 58.000 -1.084 0.000 1.293 466 F CB -0.582 37.577 39.000 -1.400 0.000 1.013 466 F HN 0.634 nan 8.300 nan 0.000 0.486 467 E N 0.126 120.131 120.200 -0.326 0.000 2.077 467 E HA -0.246 4.105 4.350 0.002 0.000 0.193 467 E C 2.077 178.534 176.600 -0.239 0.000 0.989 467 E CA 1.619 57.831 56.400 -0.313 0.000 0.800 467 E CB -0.337 29.332 29.700 -0.052 0.000 0.746 467 E HN 0.437 nan 8.360 nan 0.000 0.452 468 Q N -0.072 119.689 119.800 -0.064 0.000 2.119 468 Q HA -0.084 4.257 4.340 0.002 0.000 0.201 468 Q C 2.043 178.046 176.000 0.006 0.000 0.972 468 Q CA 0.733 56.537 55.803 0.002 0.000 0.847 468 Q CB -0.231 28.577 28.738 0.117 0.000 0.903 468 Q HN 0.233 nan 8.270 nan 0.000 0.433 469 L N -0.482 120.688 121.223 -0.088 0.000 2.046 469 L HA -0.176 4.165 4.340 0.002 0.000 0.208 469 L C 1.829 178.521 176.870 -0.296 0.000 1.077 469 L CA 1.763 56.413 54.840 -0.318 0.000 0.747 469 L CB -0.670 41.063 42.059 -0.544 0.000 0.896 469 L HN 0.282 nan 8.230 nan 0.000 0.432 470 C N -0.622 118.350 119.300 -0.548 0.000 2.446 470 C HA -0.062 4.399 4.460 0.002 0.000 0.277 470 C C 2.692 177.510 174.990 -0.287 0.000 1.275 470 C CA 0.606 59.210 59.018 -0.689 0.000 1.727 470 C CB -0.823 26.304 27.740 -1.021 0.000 2.010 470 C HN 0.584 nan 8.230 nan 0.000 0.486 471 I N 1.736 122.186 120.570 -0.200 0.000 2.118 471 I HA -0.259 3.913 4.170 0.002 0.000 0.241 471 I C 2.157 178.236 176.117 -0.064 0.000 1.070 471 I CA 1.655 62.900 61.300 -0.091 0.000 1.327 471 I CB -0.516 37.414 38.000 -0.116 0.000 1.034 471 I HN 0.406 nan 8.210 nan 0.000 0.405 472 N N -0.295 118.320 118.700 -0.141 0.000 2.331 472 N HA -0.195 4.546 4.740 0.002 0.000 0.180 472 N C 1.737 177.313 175.510 0.110 0.000 1.019 472 N CA 0.893 53.834 53.050 -0.182 0.000 0.881 472 N CB -0.416 37.697 38.487 -0.624 0.000 0.972 472 N HN 0.364 nan 8.380 nan 0.000 0.435 473 Y N 2.297 122.616 120.300 0.032 0.000 2.181 473 Y HA -0.143 4.409 4.550 0.002 0.000 0.288 473 Y C 2.083 178.079 175.900 0.160 0.000 1.146 473 Y CA 1.308 59.500 58.100 0.153 0.000 1.164 473 Y CB -0.814 37.676 38.460 0.050 0.000 0.982 473 Y HN -0.021 nan 8.280 nan 0.000 0.515 474 T N 1.082 115.663 114.554 0.045 0.000 2.684 474 T HA -0.209 4.142 4.350 0.002 0.000 0.267 474 T C 1.796 176.488 174.700 -0.014 0.000 1.036 474 T CA 1.673 63.739 62.100 -0.056 0.000 1.148 474 T CB -0.346 68.530 68.868 0.014 0.000 0.863 474 T HN 0.470 nan 8.240 nan 0.000 0.436 475 N N 0.627 119.392 118.700 0.107 0.000 2.166 475 N HA -0.129 4.612 4.740 0.002 0.000 0.186 475 N C 2.049 177.600 175.510 0.068 0.000 1.019 475 N CA 1.175 54.333 53.050 0.179 0.000 0.856 475 N CB -0.164 38.577 38.487 0.424 0.000 0.993 475 N HN 0.490 nan 8.380 nan 0.000 0.426 476 E N 1.431 121.749 120.200 0.196 0.000 2.106 476 E HA -0.100 4.252 4.350 0.002 0.000 0.192 476 E C 1.744 178.334 176.600 -0.017 0.000 0.984 476 E CA 1.064 57.514 56.400 0.082 0.000 0.806 476 E CB 0.221 30.204 29.700 0.471 0.000 0.750 476 E HN 0.075 nan 8.360 nan 0.000 0.458 477 K N 0.118 120.510 120.400 -0.013 0.000 2.057 477 K HA -0.124 4.198 4.320 0.002 0.000 0.206 477 K C 2.123 178.724 176.600 0.001 0.000 1.050 477 K CA 0.715 56.974 56.287 -0.048 0.000 0.935 477 K CB -0.505 31.861 32.500 -0.224 0.000 0.715 477 K HN 0.213 nan 8.250 nan 0.000 0.439 478 L N 1.937 123.146 121.223 -0.023 0.000 2.083 478 L HA -0.214 4.128 4.340 0.002 0.000 0.209 478 L C 2.525 179.450 176.870 0.091 0.000 1.083 478 L CA 1.818 56.694 54.840 0.059 0.000 0.752 478 L CB -0.649 41.431 42.059 0.035 0.000 0.899 478 L HN 0.158 nan 8.230 nan 0.000 0.433 479 Q N -0.794 118.933 119.800 -0.121 0.000 2.046 479 Q HA -0.262 4.079 4.340 0.002 0.000 0.200 479 Q C 2.311 178.316 176.000 0.008 0.000 0.975 479 Q CA 1.935 57.619 55.803 -0.198 0.000 0.836 479 Q CB -0.365 27.935 28.738 -0.729 0.000 0.896 479 Q HN 0.536 nan 8.270 nan 0.000 0.428 480 Q N -0.869 118.946 119.800 0.025 0.000 2.181 480 Q HA -0.121 4.220 4.340 0.002 0.000 0.205 480 Q C 1.587 177.691 176.000 0.174 0.000 0.980 480 Q CA 1.543 57.412 55.803 0.109 0.000 0.862 480 Q CB -0.481 28.321 28.738 0.106 0.000 0.905 480 Q HN 0.511 nan 8.270 nan 0.000 0.429 481 F N -0.613 119.385 119.950 0.080 0.000 2.102 481 F HA -0.185 4.343 4.527 0.002 0.000 0.298 481 F C 1.769 177.675 175.800 0.177 0.000 1.105 481 F CA 1.456 59.548 58.000 0.155 0.000 1.239 481 F CB -0.553 38.551 39.000 0.173 0.000 0.991 481 F HN 0.239 nan 8.300 nan 0.000 0.474 482 F N 1.500 121.431 119.950 -0.032 0.000 2.091 482 F HA -0.309 4.219 4.527 0.002 0.000 0.299 482 F C 2.203 177.709 175.800 -0.490 0.000 1.103 482 F CA 2.197 59.811 58.000 -0.643 0.000 1.228 482 F CB -0.798 37.736 39.000 -0.777 0.000 0.984 482 F HN -0.061 nan 8.300 nan 0.000 0.477 483 N N -0.397 118.254 118.700 -0.081 0.000 2.104 483 N HA -0.239 4.502 4.740 0.002 0.000 0.190 483 N C 1.797 177.235 175.510 -0.120 0.000 1.024 483 N CA 1.701 54.754 53.050 0.006 0.000 0.853 483 N CB -0.944 37.698 38.487 0.259 0.000 1.008 483 N HN 0.459 nan 8.380 nan 0.000 0.424 484 H N -0.186 118.770 119.070 -0.190 0.000 2.321 484 H HA -0.096 4.461 4.556 0.002 0.000 0.300 484 H C 2.090 177.214 175.328 -0.340 0.000 1.087 484 H CA 2.125 58.055 56.048 -0.196 0.000 1.319 484 H CB -0.324 29.324 29.762 -0.190 0.000 1.379 484 H HN 0.372 nan 8.280 nan 0.000 0.501 485 H N -0.966 117.777 119.070 -0.545 0.000 2.326 485 H HA -0.061 4.496 4.556 0.002 0.000 0.301 485 H C 1.992 176.904 175.328 -0.694 0.000 1.081 485 H CA 2.005 57.697 56.048 -0.594 0.000 1.334 485 H CB 0.059 29.550 29.762 -0.451 0.000 1.385 485 H HN 0.237 nan 8.280 nan 0.000 0.504 486 M N -0.908 118.049 119.600 -1.072 0.000 2.236 486 M HA -0.019 4.462 4.480 0.002 0.000 0.266 486 M C 1.098 176.687 176.300 -1.185 0.000 1.070 486 M CA 1.146 55.628 55.300 -1.364 0.000 1.137 486 M CB -0.409 30.828 32.600 -2.271 0.000 1.378 486 M HN 0.285 nan 8.290 nan 0.000 0.426 487 F N -0.753 118.899 119.950 -0.496 0.000 2.532 487 F HA 0.226 4.754 4.527 0.002 0.000 0.276 487 F C 2.333 178.005 175.800 -0.214 0.000 0.911 487 F CA 0.097 57.880 58.000 -0.361 0.000 1.196 487 F CB -0.961 37.863 39.000 -0.293 0.000 1.087 487 F HN -0.072 nan 8.300 nan 0.000 0.775 488 K N 0.961 121.355 120.400 -0.010 0.000 2.025 488 K HA -0.035 4.286 4.320 0.002 0.000 0.207 488 K C 1.960 178.443 176.600 -0.196 0.000 1.049 488 K CA 1.317 57.609 56.287 0.008 0.000 0.933 488 K CB -0.316 32.222 32.500 0.064 0.000 0.714 488 K HN 0.222 nan 8.250 nan 0.000 0.438 489 L N 0.695 121.651 121.223 -0.445 0.000 2.109 489 L HA -0.119 4.222 4.340 0.002 0.000 0.207 489 L C 2.490 179.108 176.870 -0.421 0.000 1.086 489 L CA 0.886 55.452 54.840 -0.457 0.000 0.760 489 L CB -0.328 41.384 42.059 -0.578 0.000 0.910 489 L HN 0.256 nan 8.230 nan 0.000 0.437 490 E N 0.583 120.475 120.200 -0.514 0.000 2.049 490 E HA -0.273 4.078 4.350 0.002 0.000 0.198 490 E C 2.164 178.193 176.600 -0.952 0.000 1.007 490 E CA 1.772 57.777 56.400 -0.658 0.000 0.809 490 E CB -0.074 29.267 29.700 -0.598 0.000 0.749 490 E HN 0.422 nan 8.360 nan 0.000 0.450 491 Q N -0.357 119.090 119.800 -0.587 0.000 2.172 491 Q HA -0.091 4.250 4.340 0.002 0.000 0.200 491 Q C 2.149 178.057 176.000 -0.152 0.000 0.964 491 Q CA 1.108 56.666 55.803 -0.409 0.000 0.855 491 Q CB -0.051 28.799 28.738 0.186 0.000 0.918 491 Q HN 0.431 nan 8.270 nan 0.000 0.444 492 E N 0.722 120.858 120.200 -0.107 0.000 2.153 492 E HA -0.231 4.120 4.350 0.002 0.000 0.194 492 E C 1.790 178.355 176.600 -0.058 0.000 0.988 492 E CA 1.056 57.428 56.400 -0.046 0.000 0.811 492 E CB 0.108 29.777 29.700 -0.052 0.000 0.746 492 E HN 0.221 nan 8.360 nan 0.000 0.466 493 E N 0.358 120.475 120.200 -0.139 0.000 2.015 493 E HA -0.189 4.163 4.350 0.002 0.000 0.191 493 E C 1.672 178.310 176.600 0.063 0.000 0.991 493 E CA 1.280 57.667 56.400 -0.021 0.000 0.802 493 E CB -0.332 29.354 29.700 -0.023 0.000 0.759 493 E HN 0.239 nan 8.360 nan 0.000 0.447 494 Y N 0.497 120.683 120.300 -0.191 0.000 2.102 494 Y HA -0.199 4.352 4.550 0.002 0.000 0.280 494 Y C 2.401 178.198 175.900 -0.172 0.000 1.178 494 Y CA 1.282 59.154 58.100 -0.380 0.000 1.146 494 Y CB -1.539 36.574 38.460 -0.579 0.000 0.968 494 Y HN 0.209 nan 8.280 nan 0.000 0.504 495 L N 1.075 122.366 121.223 0.113 0.000 2.017 495 L HA -0.164 4.177 4.340 0.002 0.000 0.208 495 L C 2.335 179.243 176.870 0.063 0.000 1.073 495 L CA 2.338 57.246 54.840 0.114 0.000 0.745 495 L CB -0.767 41.369 42.059 0.128 0.000 0.894 495 L HN 0.179 nan 8.230 nan 0.000 0.432 496 K N -0.922 119.509 120.400 0.051 0.000 2.360 496 K HA -0.136 4.185 4.320 0.002 0.000 0.201 496 K C 1.627 178.262 176.600 0.058 0.000 1.046 496 K CA 1.482 57.798 56.287 0.049 0.000 0.945 496 K CB -0.030 32.497 32.500 0.045 0.000 0.750 496 K HN 0.435 nan 8.250 nan 0.000 0.464 497 E N -0.078 120.152 120.200 0.051 0.000 2.460 497 E HA -0.009 4.342 4.350 0.002 0.000 0.200 497 E C -0.494 176.103 176.600 -0.005 0.000 1.011 497 E CA 0.094 56.526 56.400 0.054 0.000 0.912 497 E CB 0.937 30.702 29.700 0.107 0.000 0.953 497 E HN 0.055 nan 8.360 nan 0.000 0.494 498 K N 0.405 120.795 120.400 -0.017 0.000 3.239 498 K HA -0.139 4.182 4.320 0.002 0.000 0.270 498 K C 0.634 177.191 176.600 -0.071 0.000 1.049 498 K CA 0.816 57.095 56.287 -0.013 0.000 0.769 498 K CB -2.943 29.566 32.500 0.014 0.000 1.305 498 K HN 0.495 nan 8.250 nan 0.000 0.469 499 I N -2.447 118.024 120.570 -0.165 0.000 3.850 499 I HA 0.310 4.481 4.170 0.002 0.000 0.333 499 I C 0.087 176.114 176.117 -0.150 0.000 1.511 499 I CA -0.248 60.894 61.300 -0.264 0.000 1.199 499 I CB -0.274 37.342 38.000 -0.640 0.000 1.217 499 I HN 0.461 nan 8.210 nan 0.000 0.423 500 N N 2.110 120.796 118.700 -0.023 0.000 2.525 500 N HA -0.225 4.516 4.740 0.002 0.000 0.283 500 N C -1.188 174.399 175.510 0.129 0.000 1.259 500 N CA 0.419 53.485 53.050 0.028 0.000 0.689 500 N CB -0.480 38.002 38.487 -0.009 0.000 0.899 500 N HN 0.793 nan 8.380 nan 0.000 0.541 501 W N 2.739 124.018 121.300 -0.036 0.000 3.042 501 W HA 0.315 4.977 4.660 0.002 0.000 0.337 501 W C -1.045 175.524 176.519 0.083 0.000 1.086 501 W CA -0.440 56.924 57.345 0.031 0.000 1.236 501 W CB 1.751 31.249 29.460 0.063 0.000 1.381 501 W HN 0.056 nan 8.180 nan 0.000 0.472 502 T N 6.238 120.486 114.554 -0.509 0.000 2.780 502 T HA 0.136 4.488 4.350 0.002 0.000 0.294 502 T C -0.262 174.092 174.700 -0.576 0.000 0.949 502 T CA -0.135 61.738 62.100 -0.378 0.000 1.074 502 T CB 0.494 69.186 68.868 -0.294 0.000 0.910 502 T HN 0.266 nan 8.240 nan 0.000 0.501 503 F N 4.603 124.451 119.950 -0.170 0.000 2.607 503 F HA 0.268 4.796 4.527 0.002 0.000 0.374 503 F C -0.171 175.578 175.800 -0.085 0.000 1.104 503 F CA -0.390 57.647 58.000 0.061 0.000 1.296 503 F CB 0.092 39.158 39.000 0.110 0.000 1.085 503 F HN 0.420 nan 8.300 nan 0.000 0.584 504 I N 5.632 125.681 120.570 -0.868 0.000 2.404 504 I HA 0.137 4.308 4.170 0.002 0.000 0.293 504 I C -0.645 174.754 176.117 -1.198 0.000 0.992 504 I CA -0.919 59.857 61.300 -0.874 0.000 1.149 504 I CB 1.454 38.921 38.000 -0.889 0.000 1.315 504 I HN 0.459 nan 8.210 nan 0.000 0.446 505 D N 5.958 125.961 120.400 -0.663 0.000 2.374 505 D HA 0.115 4.756 4.640 0.002 0.000 0.240 505 D C 0.471 176.531 176.300 -0.400 0.000 1.229 505 D CA 0.055 53.863 54.000 -0.320 0.000 0.895 505 D CB 0.431 41.224 40.800 -0.012 0.000 1.046 505 D HN 0.275 nan 8.370 nan 0.000 0.498 506 F N 1.639 121.421 119.950 -0.279 0.000 2.748 506 F HA 0.156 4.684 4.527 0.002 0.000 0.299 506 F C 2.262 177.913 175.800 -0.249 0.000 1.154 506 F CA 0.580 58.367 58.000 -0.356 0.000 1.446 506 F CB 0.026 38.567 39.000 -0.765 0.000 1.112 506 F HN 0.620 nan 8.300 nan 0.000 0.584 507 G N 1.080 109.874 108.800 -0.010 0.000 2.160 507 G HA2 -0.305 3.657 3.960 0.002 0.000 0.251 507 G HA3 -0.305 3.657 3.960 0.002 0.000 0.251 507 G C -0.109 174.811 174.900 0.033 0.000 1.008 507 G CA -0.015 45.094 45.100 0.015 0.000 0.724 507 G HN 0.324 nan 8.290 nan 0.000 0.514 508 L N 0.595 121.838 121.223 0.033 0.000 2.345 508 L HA 0.628 4.969 4.340 0.002 0.000 0.274 508 L C -0.881 176.056 176.870 0.112 0.000 0.999 508 L CA -0.814 54.068 54.840 0.070 0.000 0.849 508 L CB 1.875 43.970 42.059 0.061 0.000 1.220 508 L HN 0.089 nan 8.230 nan 0.000 0.422 509 D N 0.834 121.305 120.400 0.119 0.000 2.616 509 D HA 0.193 4.834 4.640 0.002 0.000 0.238 509 D C 0.120 176.498 176.300 0.129 0.000 1.354 509 D CA -0.283 53.796 54.000 0.132 0.000 0.970 509 D CB 2.148 43.026 40.800 0.130 0.000 1.369 509 D HN 0.193 nan 8.370 nan 0.000 0.585 510 S N 2.313 118.094 115.700 0.136 0.000 2.650 510 S HA -0.086 4.385 4.470 0.002 0.000 0.219 510 S C 1.476 176.160 174.600 0.141 0.000 0.960 510 S CA 0.129 58.418 58.200 0.148 0.000 0.925 510 S CB 0.255 63.537 63.200 0.137 0.000 0.775 510 S HN 0.466 nan 8.310 nan 0.000 0.525 511 Q N 2.279 122.153 119.800 0.122 0.000 2.119 511 Q HA 0.061 4.402 4.340 0.002 0.000 0.201 511 Q C 2.063 178.120 176.000 0.095 0.000 0.972 511 Q CA 1.660 57.529 55.803 0.111 0.000 0.847 511 Q CB -0.521 28.276 28.738 0.099 0.000 0.903 511 Q HN 0.492 nan 8.270 nan 0.000 0.433 512 A N -0.786 122.085 122.820 0.085 0.000 1.933 512 A HA -0.180 4.141 4.320 0.002 0.000 0.218 512 A C 2.264 179.877 177.584 0.049 0.000 1.175 512 A CA 1.983 54.058 52.037 0.063 0.000 0.628 512 A CB -0.976 18.062 19.000 0.064 0.000 0.814 512 A HN 0.481 nan 8.150 nan 0.000 0.444 513 T N 0.156 114.755 114.554 0.076 0.000 2.812 513 T HA -0.034 4.317 4.350 0.002 0.000 0.264 513 T C 1.778 176.513 174.700 0.060 0.000 1.042 513 T CA 1.361 63.498 62.100 0.061 0.000 1.140 513 T CB -0.380 68.556 68.868 0.114 0.000 0.870 513 T HN 0.418 nan 8.240 nan 0.000 0.445 514 I N 1.502 122.150 120.570 0.130 0.000 2.208 514 I HA -0.200 3.971 4.170 0.002 0.000 0.245 514 I C 2.222 178.358 176.117 0.032 0.000 1.097 514 I CA 1.234 62.629 61.300 0.159 0.000 1.363 514 I CB -0.324 37.828 38.000 0.253 0.000 1.051 514 I HN 0.133 nan 8.210 nan 0.000 0.413 515 D N 0.432 120.850 120.400 0.030 0.000 2.144 515 D HA -0.141 4.500 4.640 0.002 0.000 0.200 515 D C 2.009 178.267 176.300 -0.069 0.000 0.978 515 D CA 0.918 54.921 54.000 0.005 0.000 0.833 515 D CB -0.322 40.497 40.800 0.031 0.000 0.961 515 D HN 0.176 nan 8.370 nan 0.000 0.470 516 L N 0.848 121.993 121.223 -0.130 0.000 2.012 516 L HA -0.129 4.212 4.340 0.002 0.000 0.210 516 L C 2.014 178.672 176.870 -0.354 0.000 1.073 516 L CA 1.561 56.204 54.840 -0.328 0.000 0.748 516 L CB -0.507 41.376 42.059 -0.294 0.000 0.891 516 L HN -0.016 nan 8.230 nan 0.000 0.431 517 I N -0.971 119.437 120.570 -0.269 0.000 2.333 517 I HA -0.103 4.068 4.170 0.002 0.000 0.246 517 I C 1.078 177.017 176.117 -0.296 0.000 1.106 517 I CA 1.432 62.539 61.300 -0.321 0.000 1.411 517 I CB -0.083 37.614 38.000 -0.505 0.000 1.082 517 I HN 0.292 nan 8.210 nan 0.000 0.420 518 D N 0.307 120.558 120.400 -0.249 0.000 2.620 518 D HA 0.163 4.805 4.640 0.002 0.000 0.260 518 D C 0.552 176.856 176.300 0.006 0.000 1.367 518 D CA -0.081 53.856 54.000 -0.105 0.000 0.805 518 D CB 0.301 41.063 40.800 -0.063 0.000 1.096 518 D HN 0.108 nan 8.370 nan 0.000 0.488 519 G N -0.506 108.294 108.800 -0.000 0.000 2.636 519 G HA2 0.404 4.365 3.960 0.002 0.000 0.246 519 G HA3 0.404 4.365 3.960 0.002 0.000 0.246 519 G C 0.976 175.910 174.900 0.058 0.000 1.216 519 G CA 0.308 45.433 45.100 0.042 0.000 0.854 519 G HN 0.308 nan 8.290 nan 0.000 0.572 520 R N -0.599 119.936 120.500 0.060 0.000 2.102 520 R HA 0.634 4.976 4.340 0.002 0.000 0.208 520 R C 1.409 177.743 176.300 0.056 0.000 1.131 520 R CA 1.908 58.041 56.100 0.055 0.000 1.054 520 R CB -1.003 29.326 30.300 0.049 0.000 0.954 520 R HN 1.420 nan 8.270 nan 0.000 0.465 521 Q N 2.039 121.873 119.800 0.056 0.000 2.294 521 Q HA 0.620 4.961 4.340 0.002 0.000 0.264 521 Q C -2.475 173.562 176.000 0.061 0.000 0.992 521 Q CA -1.555 54.280 55.803 0.054 0.000 0.747 521 Q CB 0.834 29.595 28.738 0.039 0.000 1.262 521 Q HN 0.636 nan 8.270 nan 0.000 0.452 522 P HA 0.391 nan 4.420 nan 0.000 0.272 522 P C -2.660 174.716 177.300 0.127 0.000 1.230 522 P CA -1.259 61.901 63.100 0.101 0.000 0.788 522 P CB 0.253 32.024 31.700 0.119 0.000 0.949 523 P HA 0.063 nan 4.420 nan 0.000 0.264 523 P C 0.469 177.890 177.300 0.201 0.000 1.193 523 P CA 0.353 63.512 63.100 0.098 0.000 0.763 523 P CB 0.386 32.097 31.700 0.019 0.000 0.810 524 G N 2.122 111.009 108.800 0.144 0.000 2.535 524 G HA2 0.240 4.201 3.960 0.002 0.000 0.282 524 G HA3 0.240 4.201 3.960 0.002 0.000 0.282 524 G C 1.206 176.191 174.900 0.142 0.000 1.350 524 G CA -0.840 44.337 45.100 0.128 0.000 1.039 524 G HN 0.387 nan 8.290 nan 0.000 0.509 525 I N -0.422 120.148 120.570 -0.000 0.000 2.194 525 I HA -0.199 3.972 4.170 0.002 0.000 0.246 525 I C 2.642 178.804 176.117 0.076 0.000 1.093 525 I CA 1.043 62.365 61.300 0.037 0.000 1.355 525 I CB -0.211 37.752 38.000 -0.063 0.000 1.046 525 I HN 0.296 nan 8.210 nan 0.000 0.413 526 L N 0.241 121.499 121.223 0.058 0.000 2.056 526 L HA -0.150 4.191 4.340 0.002 0.000 0.207 526 L C 2.854 179.773 176.870 0.082 0.000 1.078 526 L CA 1.193 56.095 54.840 0.103 0.000 0.749 526 L CB -0.703 41.409 42.059 0.089 0.000 0.901 526 L HN 0.239 nan 8.230 nan 0.000 0.433 527 A N 0.098 122.951 122.820 0.056 0.000 1.933 527 A HA -0.147 4.174 4.320 0.002 0.000 0.218 527 A C 2.221 179.808 177.584 0.005 0.000 1.175 527 A CA 1.330 53.389 52.037 0.037 0.000 0.628 527 A CB -0.549 18.471 19.000 0.033 0.000 0.814 527 A HN 0.369 nan 8.150 nan 0.000 0.444 528 L N -1.138 120.073 121.223 -0.019 0.000 2.179 528 L HA -0.084 4.257 4.340 0.002 0.000 0.208 528 L C 2.482 179.337 176.870 -0.025 0.000 1.096 528 L CA 0.713 55.502 54.840 -0.085 0.000 0.779 528 L CB -0.421 41.522 42.059 -0.194 0.000 0.922 528 L HN 0.471 nan 8.230 nan 0.000 0.443 529 L N 0.083 121.325 121.223 0.033 0.000 1.994 529 L HA -0.219 4.122 4.340 0.002 0.000 0.208 529 L C 1.990 178.882 176.870 0.037 0.000 1.071 529 L CA 1.961 56.841 54.840 0.066 0.000 0.745 529 L CB -0.660 41.484 42.059 0.141 0.000 0.892 529 L HN 0.141 nan 8.230 nan 0.000 0.431 530 D N -0.201 120.222 120.400 0.038 0.000 2.123 530 D HA -0.205 4.436 4.640 0.002 0.000 0.196 530 D C 2.113 178.432 176.300 0.032 0.000 0.992 530 D CA 1.537 55.557 54.000 0.032 0.000 0.833 530 D CB -0.040 40.785 40.800 0.042 0.000 0.954 530 D HN 0.533 nan 8.370 nan 0.000 0.455 531 E N 0.159 120.372 120.200 0.022 0.000 2.038 531 E HA -0.192 4.159 4.350 0.002 0.000 0.195 531 E C 2.117 178.760 176.600 0.072 0.000 1.000 531 E CA 0.842 57.255 56.400 0.022 0.000 0.803 531 E CB -0.041 29.649 29.700 -0.017 0.000 0.750 531 E HN 0.300 nan 8.360 nan 0.000 0.448 532 Q N 0.119 119.962 119.800 0.073 0.000 2.291 532 Q HA -0.067 4.275 4.340 0.002 0.000 0.206 532 Q C 2.170 178.228 176.000 0.097 0.000 0.976 532 Q CA 0.787 56.664 55.803 0.124 0.000 0.875 532 Q CB 0.051 28.831 28.738 0.069 0.000 0.927 532 Q HN 0.128 nan 8.270 nan 0.000 0.450 533 S N 0.446 116.182 115.700 0.059 0.000 2.461 533 S HA -0.060 4.411 4.470 0.002 0.000 0.228 533 S C 1.714 176.342 174.600 0.048 0.000 1.005 533 S CA 0.948 59.168 58.200 0.032 0.000 0.942 533 S CB 0.156 63.360 63.200 0.006 0.000 0.776 533 S HN 0.399 nan 8.310 nan 0.000 0.514 534 V N -1.494 118.468 119.914 0.080 0.000 3.214 534 V HA 0.485 4.607 4.120 0.002 0.000 0.330 534 V C -0.226 175.972 176.094 0.173 0.000 1.403 534 V CA -0.624 61.730 62.300 0.091 0.000 1.143 534 V CB -0.655 31.207 31.823 0.066 0.000 1.098 534 V HN 0.267 nan 8.190 nan 0.000 0.463 535 F N 3.234 123.178 119.950 -0.010 0.000 2.371 535 F HA 0.673 5.202 4.527 0.002 0.000 0.363 535 F C -1.715 174.079 175.800 -0.009 0.000 1.122 535 F CA -3.413 54.581 58.000 -0.011 0.000 1.129 535 F CB 1.795 40.786 39.000 -0.015 0.000 1.173 535 F HN 0.027 nan 8.300 nan 0.000 0.489 536 P HA -0.162 nan 4.420 nan 0.000 0.217 536 P C 0.612 177.721 177.300 -0.318 0.000 1.148 536 P CA 1.412 64.466 63.100 -0.077 0.000 0.828 536 P CB 0.313 32.030 31.700 0.028 0.000 0.783 537 N N -0.937 117.311 118.700 -0.753 0.000 2.461 537 N HA 0.107 4.849 4.740 0.002 0.000 0.188 537 N C 0.520 175.659 175.510 -0.618 0.000 1.134 537 N CA 0.110 52.755 53.050 -0.674 0.000 0.878 537 N CB -0.623 37.494 38.487 -0.616 0.000 0.972 537 N HN 0.084 nan 8.380 nan 0.000 0.456 538 A N 0.624 123.046 122.820 -0.663 0.000 2.531 538 A HA 0.373 4.695 4.320 0.002 0.000 0.236 538 A C 0.924 178.401 177.584 -0.178 0.000 1.062 538 A CA 0.191 52.023 52.037 -0.342 0.000 0.760 538 A CB -0.065 18.831 19.000 -0.173 0.000 0.995 538 A HN 0.334 nan 8.150 nan 0.000 0.501 539 T N -1.400 113.085 114.554 -0.115 0.000 2.831 539 T HA 0.478 4.829 4.350 0.002 0.000 0.287 539 T C 0.223 174.895 174.700 -0.046 0.000 1.070 539 T CA -0.303 61.753 62.100 -0.073 0.000 1.010 539 T CB 1.077 69.905 68.868 -0.066 0.000 1.264 539 T HN 0.383 nan 8.240 nan 0.000 0.532 540 D N 0.290 120.672 120.400 -0.030 0.000 2.144 540 D HA -0.131 4.511 4.640 0.002 0.000 0.199 540 D C 1.796 178.064 176.300 -0.053 0.000 0.984 540 D CA 1.017 55.001 54.000 -0.027 0.000 0.834 540 D CB -0.176 40.618 40.800 -0.011 0.000 0.955 540 D HN 0.667 nan 8.370 nan 0.000 0.465 541 N N 0.532 119.205 118.700 -0.044 0.000 2.270 541 N HA -0.129 4.612 4.740 0.002 0.000 0.181 541 N C 1.706 177.188 175.510 -0.046 0.000 1.016 541 N CA 1.789 54.812 53.050 -0.044 0.000 0.870 541 N CB 0.161 38.632 38.487 -0.026 0.000 0.979 541 N HN 0.211 nan 8.380 nan 0.000 0.431 542 T N -0.318 114.211 114.554 -0.041 0.000 2.821 542 T HA -0.124 4.227 4.350 0.002 0.000 0.267 542 T C 2.142 176.820 174.700 -0.038 0.000 1.046 542 T CA 0.801 62.886 62.100 -0.026 0.000 1.139 542 T CB -0.511 68.347 68.868 -0.017 0.000 0.871 542 T HN 0.130 nan 8.240 nan 0.000 0.454 543 L N 1.095 122.287 121.223 -0.052 0.000 1.970 543 L HA 0.120 4.461 4.340 0.002 0.000 0.212 543 L C 2.419 179.197 176.870 -0.154 0.000 1.071 543 L CA 1.745 56.538 54.840 -0.078 0.000 0.751 543 L CB -0.901 41.124 42.059 -0.057 0.000 0.889 543 L HN 0.381 nan 8.230 nan 0.000 0.432 544 I N -1.166 119.294 120.570 -0.184 0.000 2.361 544 I HA -0.290 3.881 4.170 0.002 0.000 0.251 544 I C 2.031 177.921 176.117 -0.378 0.000 1.133 544 I CA 1.622 62.733 61.300 -0.314 0.000 1.413 544 I CB -0.187 37.644 38.000 -0.283 0.000 1.073 544 I HN 0.398 nan 8.210 nan 0.000 0.424 545 T N 0.502 114.956 114.554 -0.167 0.000 2.746 545 T HA -0.266 4.086 4.350 0.002 0.000 0.267 545 T C 1.834 176.499 174.700 -0.058 0.000 1.039 545 T CA 1.860 63.927 62.100 -0.055 0.000 1.142 545 T CB -0.216 68.650 68.868 -0.004 0.000 0.866 545 T HN 0.347 nan 8.240 nan 0.000 0.444 546 K N 0.905 121.254 120.400 -0.085 0.000 2.097 546 K HA 0.001 4.322 4.320 0.002 0.000 0.206 546 K C 2.144 178.641 176.600 -0.171 0.000 1.049 546 K CA 1.037 57.275 56.287 -0.082 0.000 0.933 546 K CB -0.336 32.109 32.500 -0.091 0.000 0.717 546 K HN 0.290 nan 8.250 nan 0.000 0.442 547 L N 0.049 121.127 121.223 -0.242 0.000 2.027 547 L HA -0.190 4.151 4.340 0.002 0.000 0.206 547 L C 2.552 179.315 176.870 -0.179 0.000 1.074 547 L CA 1.136 55.817 54.840 -0.264 0.000 0.745 547 L CB -0.887 40.994 42.059 -0.297 0.000 0.898 547 L HN 0.316 nan 8.230 nan 0.000 0.433 548 H N -0.630 118.426 119.070 -0.022 0.000 2.319 548 H HA -0.164 4.393 4.556 0.002 0.000 0.299 548 H C 2.643 177.920 175.328 -0.085 0.000 1.092 548 H CA 1.652 57.722 56.048 0.036 0.000 1.302 548 H CB -0.485 29.327 29.762 0.085 0.000 1.373 548 H HN 0.259 nan 8.280 nan 0.000 0.497 549 S N -0.052 115.667 115.700 0.031 0.000 2.370 549 S HA -0.186 4.285 4.470 0.002 0.000 0.226 549 S C 1.937 176.414 174.600 -0.206 0.000 1.033 549 S CA 1.166 59.330 58.200 -0.060 0.000 1.011 549 S CB -0.261 62.916 63.200 -0.039 0.000 0.852 549 S HN 0.588 nan 8.310 nan 0.000 0.457 550 H N -1.636 117.123 119.070 -0.519 0.000 2.436 550 H HA 0.046 4.603 4.556 0.002 0.000 0.294 550 H C 0.938 175.758 175.328 -0.848 0.000 1.048 550 H CA 1.482 57.028 56.048 -0.836 0.000 1.353 550 H CB 0.081 29.000 29.762 -1.404 0.000 1.414 550 H HN 0.534 nan 8.280 nan 0.000 0.536 551 F N -0.586 119.194 119.950 -0.283 0.000 2.778 551 F HA 0.152 4.680 4.527 0.002 0.000 0.314 551 F C 1.230 176.861 175.800 -0.281 0.000 1.073 551 F CA -0.328 57.387 58.000 -0.474 0.000 1.218 551 F CB 0.063 38.381 39.000 -1.135 0.000 1.037 551 F HN -0.220 nan 8.300 nan 0.000 0.594 552 S N 1.573 117.277 115.700 0.006 0.000 2.533 552 S HA 0.147 4.618 4.470 0.002 0.000 0.282 552 S C 0.801 175.469 174.600 0.114 0.000 1.304 552 S CA -0.187 58.139 58.200 0.210 0.000 1.063 552 S CB -0.103 63.201 63.200 0.172 0.000 0.881 552 S HN 0.415 nan 8.310 nan 0.000 0.493 553 K N 2.229 122.711 120.400 0.136 0.000 3.048 553 K HA -0.236 4.085 4.320 0.002 0.000 0.274 553 K C 0.584 177.224 176.600 0.066 0.000 1.098 553 K CA 1.614 57.950 56.287 0.083 0.000 0.807 553 K CB -1.159 31.368 32.500 0.045 0.000 1.217 553 K HN 0.653 nan 8.250 nan 0.000 0.477 554 K N -0.653 119.798 120.400 0.085 0.000 2.493 554 K HA 0.087 4.409 4.320 0.002 0.000 0.201 554 K C 0.249 176.912 176.600 0.106 0.000 1.355 554 K CA -0.248 56.081 56.287 0.070 0.000 0.953 554 K CB 0.411 32.933 32.500 0.038 0.000 1.316 554 K HN 0.087 nan 8.250 nan 0.000 0.522 555 N N 0.794 119.586 118.700 0.153 0.000 2.424 555 N HA 0.202 4.943 4.740 0.002 0.000 0.271 555 N C 0.107 175.707 175.510 0.150 0.000 0.985 555 N CA 0.072 53.210 53.050 0.147 0.000 0.921 555 N CB 1.891 40.464 38.487 0.143 0.000 1.149 555 N HN 0.105 nan 8.380 nan 0.000 0.492 556 A N 4.048 126.933 122.820 0.107 0.000 2.067 556 A HA -0.068 4.254 4.320 0.002 0.000 0.219 556 A C 1.485 179.129 177.584 0.099 0.000 1.158 556 A CA 1.146 53.240 52.037 0.096 0.000 0.661 556 A CB 0.010 19.052 19.000 0.071 0.000 0.801 556 A HN 0.602 nan 8.150 nan 0.000 0.452 557 K N -1.629 118.831 120.400 0.099 0.000 2.404 557 K HA 0.147 4.468 4.320 0.002 0.000 0.194 557 K C -0.550 176.128 176.600 0.131 0.000 1.023 557 K CA -0.009 56.329 56.287 0.086 0.000 1.094 557 K CB -0.161 32.366 32.500 0.045 0.000 0.841 557 K HN 0.590 nan 8.250 nan 0.000 0.523 558 Y N 1.129 121.452 120.300 0.039 0.000 2.409 558 Y HA 0.322 4.873 4.550 0.002 0.000 0.339 558 Y C -0.872 175.100 175.900 0.120 0.000 1.033 558 Y CA -1.052 57.102 58.100 0.089 0.000 1.094 558 Y CB 1.572 40.081 38.460 0.081 0.000 1.210 558 Y HN -0.047 nan 8.280 nan 0.000 0.456 559 E N 4.700 124.737 120.200 -0.271 0.000 2.263 559 E HA 0.176 4.527 4.350 0.002 0.000 0.268 559 E C -1.707 174.738 176.600 -0.259 0.000 0.884 559 E CA -0.756 55.578 56.400 -0.109 0.000 0.766 559 E CB 1.311 30.983 29.700 -0.048 0.000 1.196 559 E HN 0.771 nan 8.360 nan 0.000 0.416 560 E N 6.337 126.493 120.200 -0.074 0.000 2.130 560 E HA 0.281 4.632 4.350 0.002 0.000 0.284 560 E C -2.124 174.339 176.600 -0.227 0.000 1.018 560 E CA -2.047 54.231 56.400 -0.203 0.000 0.817 560 E CB 0.826 30.276 29.700 -0.415 0.000 1.078 560 E HN 0.260 nan 8.360 nan 0.000 0.396 561 P HA 0.140 nan 4.420 nan 0.000 0.277 561 P C -0.267 176.782 177.300 -0.418 0.000 1.240 561 P CA -0.258 62.586 63.100 -0.428 0.000 0.798 561 P CB 1.088 32.174 31.700 -1.023 0.000 0.979 562 R N 0.843 121.188 120.500 -0.259 0.000 2.246 562 R HA 0.066 4.407 4.340 0.002 0.000 0.199 562 R C 1.597 177.823 176.300 -0.123 0.000 0.984 562 R CA 0.959 56.975 56.100 -0.139 0.000 1.015 562 R CB -0.459 29.833 30.300 -0.013 0.000 0.930 562 R HN 0.542 nan 8.270 nan 0.000 0.475 563 F N -1.191 118.755 119.950 -0.008 0.000 2.797 563 F HA 0.338 4.866 4.527 0.002 0.000 0.302 563 F C 0.310 176.112 175.800 0.004 0.000 1.130 563 F CA -0.575 57.423 58.000 -0.003 0.000 1.387 563 F CB 0.266 39.262 39.000 -0.007 0.000 1.107 563 F HN -0.259 nan 8.300 nan 0.000 0.577 564 S N -0.065 115.382 115.700 -0.421 0.000 2.537 564 S HA 0.357 4.828 4.470 0.002 0.000 0.271 564 S C 0.081 174.584 174.600 -0.161 0.000 1.148 564 S CA -0.833 57.251 58.200 -0.192 0.000 0.868 564 S CB 1.314 64.428 63.200 -0.144 0.000 1.115 564 S HN 0.108 nan 8.310 nan 0.000 0.461 565 K N 1.740 122.116 120.400 -0.041 0.000 2.374 565 K HA 0.136 4.458 4.320 0.002 0.000 0.196 565 K C 1.212 177.841 176.600 0.048 0.000 1.023 565 K CA 0.802 57.100 56.287 0.020 0.000 1.103 565 K CB 0.307 32.820 32.500 0.021 0.000 0.848 565 K HN 0.788 nan 8.250 nan 0.000 0.528 566 T N -2.237 112.326 114.554 0.015 0.000 3.182 566 T HA 0.303 4.654 4.350 0.002 0.000 0.277 566 T C 0.067 174.762 174.700 -0.008 0.000 1.013 566 T CA -0.453 61.649 62.100 0.002 0.000 0.900 566 T CB 0.332 69.199 68.868 -0.002 0.000 1.098 566 T HN -0.057 nan 8.240 nan 0.000 0.543 567 E N 0.875 121.082 120.200 0.013 0.000 2.343 567 E HA 0.648 5.000 4.350 0.002 0.000 0.270 567 E C -1.460 175.192 176.600 0.086 0.000 0.895 567 E CA -1.232 55.151 56.400 -0.029 0.000 0.767 567 E CB 2.252 31.920 29.700 -0.053 0.000 1.248 567 E HN 0.450 nan 8.360 nan 0.000 0.440 568 F N -1.430 118.503 119.950 -0.028 0.000 2.599 568 F HA 0.807 5.336 4.527 0.002 0.000 0.311 568 F C -0.190 175.546 175.800 -0.107 0.000 1.076 568 F CA -1.038 56.893 58.000 -0.115 0.000 0.937 568 F CB 1.289 40.214 39.000 -0.125 0.000 1.282 568 F HN 0.409 nan 8.300 nan 0.000 0.460 569 G N 1.140 109.869 108.800 -0.119 0.000 2.388 569 G HA2 0.603 4.564 3.960 0.002 0.000 0.330 569 G HA3 0.603 4.564 3.960 0.002 0.000 0.330 569 G C -1.904 173.013 174.900 0.028 0.000 1.142 569 G CA -1.031 44.026 45.100 -0.072 0.000 0.908 569 G HN 0.689 nan 8.290 nan 0.000 0.473 570 V N 1.198 121.188 119.914 0.127 0.000 2.540 570 V HA 0.390 4.511 4.120 0.002 0.000 0.302 570 V C 0.115 176.195 176.094 -0.024 0.000 1.035 570 V CA -0.691 61.653 62.300 0.074 0.000 0.873 570 V CB 2.069 33.942 31.823 0.084 0.000 0.992 570 V HN 0.768 nan 8.190 nan 0.000 0.428 571 T N 5.038 119.574 114.554 -0.031 0.000 2.782 571 T HA 0.338 4.689 4.350 0.002 0.000 0.298 571 T C -0.037 174.659 174.700 -0.007 0.000 0.944 571 T CA -0.094 62.013 62.100 0.012 0.000 1.001 571 T CB -0.513 68.378 68.868 0.038 0.000 0.932 571 T HN 0.536 nan 8.240 nan 0.000 0.524 572 H N 1.830 121.004 119.070 0.173 0.000 2.499 572 H HA 0.118 4.675 4.556 0.002 0.000 0.352 572 H C 1.198 176.575 175.328 0.082 0.000 1.237 572 H CA -0.653 55.529 56.048 0.224 0.000 1.343 572 H CB 0.716 30.692 29.762 0.357 0.000 1.578 572 H HN 0.719 nan 8.280 nan 0.000 0.577 573 Y N -0.290 120.106 120.300 0.159 0.000 2.256 573 Y HA -0.060 4.491 4.550 0.002 0.000 0.288 573 Y C 1.809 177.638 175.900 -0.117 0.000 1.155 573 Y CA 1.106 59.218 58.100 0.019 0.000 1.203 573 Y CB -0.622 37.850 38.460 0.020 0.000 0.980 573 Y HN 0.436 nan 8.280 nan 0.000 0.530 574 A N 0.418 122.410 122.820 -1.380 0.000 2.307 574 A HA 0.596 4.917 4.320 0.002 0.000 0.218 574 A C 1.102 178.279 177.584 -0.677 0.000 1.228 574 A CA 0.538 51.749 52.037 -1.376 0.000 0.857 574 A CB -0.987 16.518 19.000 -2.491 0.000 0.897 574 A HN 1.024 nan 8.150 nan 0.000 0.495 575 G N -1.244 107.378 108.800 -0.297 0.000 2.335 575 G HA2 0.178 4.139 3.960 0.002 0.000 0.592 575 G HA3 0.178 4.139 3.960 0.002 0.000 0.592 575 G C -0.773 174.190 174.900 0.105 0.000 1.442 575 G CA -0.527 44.533 45.100 -0.066 0.000 0.976 575 G HN 0.415 nan 8.290 nan 0.000 0.652 576 Q N -0.669 119.174 119.800 0.071 0.000 2.352 576 Q HA 0.542 4.883 4.340 0.002 0.000 0.260 576 Q C -0.364 175.684 176.000 0.079 0.000 0.976 576 Q CA -0.272 55.582 55.803 0.085 0.000 0.881 576 Q CB 1.096 29.855 28.738 0.034 0.000 1.235 576 Q HN 0.616 nan 8.270 nan 0.000 0.419 577 V N 4.763 124.709 119.914 0.054 0.000 2.588 577 V HA 0.359 4.480 4.120 0.002 0.000 0.304 577 V C -0.380 175.488 176.094 -0.378 0.000 1.042 577 V CA -0.865 61.316 62.300 -0.198 0.000 0.877 577 V CB 1.934 33.571 31.823 -0.310 0.000 0.996 577 V HN 0.858 nan 8.190 nan 0.000 0.425 578 M N 4.475 123.843 119.600 -0.387 0.000 2.157 578 M HA 0.491 4.972 4.480 0.002 0.000 0.354 578 M C -1.213 174.768 176.300 -0.531 0.000 1.170 578 M CA -0.311 54.795 55.300 -0.323 0.000 1.060 578 M CB 0.886 33.447 32.600 -0.064 0.000 1.615 578 M HN 0.570 nan 8.290 nan 0.000 0.460 579 Y N 1.208 121.248 120.300 -0.432 0.000 2.331 579 Y HA 0.340 4.891 4.550 0.002 0.000 0.338 579 Y C 0.403 176.075 175.900 -0.380 0.000 0.992 579 Y CA -0.912 56.940 58.100 -0.413 0.000 1.121 579 Y CB 1.110 39.142 38.460 -0.714 0.000 1.184 579 Y HN 0.515 nan 8.280 nan 0.000 0.469 580 E N 2.642 122.862 120.200 0.032 0.000 2.229 580 E HA 0.184 4.536 4.350 0.002 0.000 0.283 580 E C -0.175 176.412 176.600 -0.022 0.000 1.030 580 E CA -0.066 56.345 56.400 0.017 0.000 0.836 580 E CB 0.960 30.710 29.700 0.084 0.000 1.068 580 E HN 0.667 nan 8.360 nan 0.000 0.401 581 I N 3.196 123.635 120.570 -0.218 0.000 3.419 581 I HA 0.017 4.188 4.170 0.002 0.000 0.286 581 I C 0.845 176.873 176.117 -0.150 0.000 1.268 581 I CA 0.425 61.389 61.300 -0.561 0.000 1.414 581 I CB -0.285 37.487 38.000 -0.380 0.000 1.074 581 I HN 0.683 nan 8.210 nan 0.000 0.457 582 Q N 1.184 121.002 119.800 0.031 0.000 2.283 582 Q HA -0.126 4.215 4.340 0.002 0.000 0.301 582 Q C -0.002 176.135 176.000 0.229 0.000 1.063 582 Q CA 0.962 56.822 55.803 0.095 0.000 0.952 582 Q CB 0.223 28.997 28.738 0.060 0.000 1.166 582 Q HN 0.374 nan 8.270 nan 0.000 0.381 583 D N 2.384 122.885 120.400 0.168 0.000 3.028 583 D HA -0.222 4.419 4.640 0.002 0.000 0.207 583 D C -0.112 176.310 176.300 0.202 0.000 1.100 583 D CA 1.029 55.115 54.000 0.144 0.000 0.995 583 D CB -1.315 39.539 40.800 0.089 0.000 1.108 583 D HN 0.687 nan 8.370 nan 0.000 0.421 584 W N 1.100 122.375 121.300 -0.042 0.000 2.363 584 W HA 0.052 4.714 4.660 0.002 0.000 0.296 584 W C 2.519 178.919 176.519 -0.199 0.000 1.212 584 W CA 0.878 58.151 57.345 -0.120 0.000 1.260 584 W CB -0.853 28.570 29.460 -0.062 0.000 1.131 584 W HN 0.192 nan 8.180 nan 0.000 0.530 585 L N -0.351 120.930 121.223 0.097 0.000 2.056 585 L HA -0.179 4.162 4.340 0.002 0.000 0.207 585 L C 2.467 179.312 176.870 -0.041 0.000 1.078 585 L CA 1.875 56.716 54.840 0.002 0.000 0.749 585 L CB -0.918 41.145 42.059 0.007 0.000 0.901 585 L HN 0.047 nan 8.230 nan 0.000 0.433 586 E N 0.831 121.020 120.200 -0.019 0.000 2.072 586 E HA -0.236 4.116 4.350 0.002 0.000 0.191 586 E C 2.081 178.651 176.600 -0.050 0.000 0.985 586 E CA 1.128 57.513 56.400 -0.024 0.000 0.801 586 E CB 0.117 29.814 29.700 -0.004 0.000 0.750 586 E HN 0.396 nan 8.360 nan 0.000 0.452 587 K N 0.330 120.680 120.400 -0.083 0.000 2.057 587 K HA -0.164 4.157 4.320 0.002 0.000 0.207 587 K C 2.138 178.613 176.600 -0.209 0.000 1.049 587 K CA 1.506 57.718 56.287 -0.124 0.000 0.931 587 K CB -0.219 32.183 32.500 -0.164 0.000 0.714 587 K HN 0.069 nan 8.250 nan 0.000 0.440 588 N N 1.192 119.675 118.700 -0.362 0.000 2.188 588 N HA -0.115 4.627 4.740 0.002 0.000 0.184 588 N C 1.247 176.686 175.510 -0.119 0.000 1.018 588 N CA 1.386 54.231 53.050 -0.340 0.000 0.858 588 N CB 0.179 38.428 38.487 -0.398 0.000 0.989 588 N HN 0.081 nan 8.380 nan 0.000 0.426 589 K N -0.361 119.991 120.400 -0.081 0.000 2.228 589 K HA -0.033 4.288 4.320 0.002 0.000 0.202 589 K C -0.127 176.465 176.600 -0.013 0.000 1.051 589 K CA 0.542 56.810 56.287 -0.031 0.000 0.960 589 K CB 0.118 32.605 32.500 -0.022 0.000 0.743 589 K HN 0.068 nan 8.250 nan 0.000 0.458 590 D N 0.895 121.285 120.400 -0.016 0.000 2.737 590 D HA -0.102 4.539 4.640 0.002 0.000 0.238 590 D C -2.433 173.873 176.300 0.010 0.000 1.157 590 D CA 0.163 54.166 54.000 0.006 0.000 0.694 590 D CB -0.225 40.588 40.800 0.022 0.000 1.021 590 D HN 0.185 nan 8.370 nan 0.000 0.420 591 P HA 0.352 nan 4.420 nan 0.000 0.274 591 P C -0.593 176.718 177.300 0.018 0.000 1.231 591 P CA -0.652 62.455 63.100 0.012 0.000 0.790 591 P CB 1.257 32.962 31.700 0.007 0.000 0.951 592 L N 2.103 123.340 121.223 0.023 0.000 2.476 592 L HA 0.268 4.610 4.340 0.002 0.000 0.269 592 L C -0.316 176.577 176.870 0.039 0.000 0.965 592 L CA -0.547 54.313 54.840 0.033 0.000 0.845 592 L CB 1.830 43.911 42.059 0.036 0.000 1.259 592 L HN 0.243 nan 8.230 nan 0.000 0.403 593 Q N 3.380 123.204 119.800 0.039 0.000 2.286 593 Q HA 0.016 4.357 4.340 0.002 0.000 0.290 593 Q C 0.524 176.557 176.000 0.054 0.000 1.049 593 Q CA 0.457 56.284 55.803 0.040 0.000 0.923 593 Q CB 0.937 29.696 28.738 0.036 0.000 1.183 593 Q HN 0.744 nan 8.270 nan 0.000 0.383 594 Q N 1.455 121.284 119.800 0.048 0.000 2.226 594 Q HA -0.169 4.173 4.340 0.002 0.000 0.204 594 Q C 0.696 176.732 176.000 0.059 0.000 0.975 594 Q CA 1.043 56.880 55.803 0.057 0.000 0.866 594 Q CB 0.273 29.036 28.738 0.043 0.000 0.915 594 Q HN 0.539 nan 8.270 nan 0.000 0.440 595 D N 0.397 120.824 120.400 0.047 0.000 2.219 595 D HA -0.073 4.568 4.640 0.002 0.000 0.205 595 D C 1.671 178.005 176.300 0.057 0.000 0.970 595 D CA 0.689 54.713 54.000 0.039 0.000 0.851 595 D CB 0.075 40.891 40.800 0.026 0.000 0.943 595 D HN 0.205 nan 8.370 nan 0.000 0.488 596 L N 0.461 121.732 121.223 0.081 0.000 2.109 596 L HA -0.094 4.247 4.340 0.002 0.000 0.207 596 L C 2.262 179.217 176.870 0.142 0.000 1.086 596 L CA 0.988 55.902 54.840 0.124 0.000 0.760 596 L CB -0.206 41.917 42.059 0.107 0.000 0.910 596 L HN -0.015 nan 8.230 nan 0.000 0.437 597 E N 0.202 120.494 120.200 0.152 0.000 2.077 597 E HA -0.210 4.141 4.350 0.002 0.000 0.193 597 E C 2.344 179.006 176.600 0.103 0.000 0.989 597 E CA 1.044 57.578 56.400 0.222 0.000 0.800 597 E CB -0.155 29.698 29.700 0.254 0.000 0.746 597 E HN 0.427 nan 8.360 nan 0.000 0.452 598 L N 0.701 121.965 121.223 0.070 0.000 2.043 598 L HA -0.268 4.073 4.340 0.002 0.000 0.212 598 L C 2.855 179.703 176.870 -0.036 0.000 1.075 598 L CA 0.966 55.820 54.840 0.022 0.000 0.752 598 L CB -0.609 41.461 42.059 0.017 0.000 0.891 598 L HN 0.384 nan 8.230 nan 0.000 0.432 599 C N 0.022 119.296 119.300 -0.043 0.000 2.413 599 C HA -0.222 4.239 4.460 0.002 0.000 0.277 599 C C 2.665 177.457 174.990 -0.329 0.000 1.228 599 C CA 0.751 59.682 59.018 -0.145 0.000 1.731 599 C CB -0.897 26.787 27.740 -0.093 0.000 2.042 599 C HN 0.465 nan 8.230 nan 0.000 0.468 600 F N 1.068 120.725 119.950 -0.488 0.000 2.456 600 F HA 0.125 4.653 4.527 0.002 0.000 0.298 600 F C 2.382 177.862 175.800 -0.533 0.000 1.104 600 F CA 1.140 58.674 58.000 -0.777 0.000 1.435 600 F CB -0.436 37.477 39.000 -1.812 0.000 1.078 600 F HN 0.218 nan 8.300 nan 0.000 0.546 601 K N -0.252 120.053 120.400 -0.158 0.000 2.280 601 K HA -0.176 4.145 4.320 0.002 0.000 0.202 601 K C 1.239 177.815 176.600 -0.040 0.000 1.047 601 K CA 1.160 57.448 56.287 0.001 0.000 0.942 601 K CB -0.145 32.388 32.500 0.054 0.000 0.739 601 K HN 0.154 nan 8.250 nan 0.000 0.457 602 D N 0.656 120.993 120.400 -0.105 0.000 2.339 602 D HA -0.015 4.626 4.640 0.002 0.000 0.217 602 D C 0.007 176.233 176.300 -0.123 0.000 1.050 602 D CA 0.135 54.075 54.000 -0.101 0.000 0.856 602 D CB 0.278 41.005 40.800 -0.122 0.000 0.922 602 D HN -0.020 nan 8.370 nan 0.000 0.518 603 S N -0.192 115.416 115.700 -0.153 0.000 2.558 603 S HA -0.029 4.442 4.470 0.002 0.000 0.288 603 S C 1.550 176.112 174.600 -0.065 0.000 1.318 603 S CA 0.024 58.141 58.200 -0.138 0.000 1.056 603 S CB 0.905 64.046 63.200 -0.099 0.000 0.853 603 S HN 0.210 nan 8.310 nan 0.000 0.505 604 S N 2.412 118.082 115.700 -0.050 0.000 2.607 604 S HA 0.055 4.526 4.470 0.002 0.000 0.224 604 S C 0.366 174.962 174.600 -0.006 0.000 0.969 604 S CA -0.123 58.062 58.200 -0.024 0.000 0.927 604 S CB -0.179 63.008 63.200 -0.022 0.000 0.772 604 S HN 0.799 nan 8.310 nan 0.000 0.533 605 D N 1.255 121.657 120.400 0.004 0.000 2.225 605 D HA 0.221 4.862 4.640 0.002 0.000 0.248 605 D C 0.313 176.609 176.300 -0.006 0.000 1.096 605 D CA -0.218 53.789 54.000 0.012 0.000 0.863 605 D CB 0.798 41.626 40.800 0.045 0.000 1.156 605 D HN 0.244 nan 8.370 nan 0.000 0.450 606 N N 1.716 120.407 118.700 -0.016 0.000 2.223 606 N HA -0.129 4.612 4.740 0.002 0.000 0.185 606 N C 1.743 177.201 175.510 -0.087 0.000 1.016 606 N CA 0.602 53.637 53.050 -0.025 0.000 0.863 606 N CB 0.418 38.902 38.487 -0.004 0.000 0.983 606 N HN 0.217 nan 8.380 nan 0.000 0.429 607 V N 0.383 120.201 119.914 -0.161 0.000 2.346 607 V HA -0.125 3.996 4.120 0.002 0.000 0.244 607 V C 2.228 178.146 176.094 -0.293 0.000 1.037 607 V CA 1.061 63.121 62.300 -0.400 0.000 1.029 607 V CB -0.346 31.135 31.823 -0.571 0.000 0.663 607 V HN 0.107 nan 8.190 nan 0.000 0.454 608 V N 0.350 120.211 119.914 -0.088 0.000 2.332 608 V HA -0.300 3.821 4.120 0.002 0.000 0.248 608 V C 2.605 178.789 176.094 0.150 0.000 1.055 608 V CA 2.710 65.061 62.300 0.085 0.000 1.038 608 V CB -1.110 30.820 31.823 0.179 0.000 0.651 608 V HN 0.628 nan 8.190 nan 0.000 0.450 609 T N -0.622 113.967 114.554 0.058 0.000 2.788 609 T HA -0.172 4.179 4.350 0.002 0.000 0.268 609 T C 1.983 176.723 174.700 0.067 0.000 1.044 609 T CA 1.091 63.237 62.100 0.076 0.000 1.139 609 T CB -0.199 68.685 68.868 0.026 0.000 0.867 609 T HN 0.353 nan 8.240 nan 0.000 0.454 610 K N 1.173 121.558 120.400 -0.025 0.000 2.057 610 K HA 0.087 4.408 4.320 0.002 0.000 0.207 610 K C 2.264 178.830 176.600 -0.057 0.000 1.049 610 K CA 0.822 57.084 56.287 -0.042 0.000 0.931 610 K CB -0.644 31.793 32.500 -0.105 0.000 0.714 610 K HN 0.380 nan 8.250 nan 0.000 0.440 611 L N -0.532 120.621 121.223 -0.117 0.000 2.187 611 L HA -0.149 4.193 4.340 0.002 0.000 0.213 611 L C 1.979 178.655 176.870 -0.323 0.000 1.100 611 L CA 1.242 55.955 54.840 -0.211 0.000 0.765 611 L CB -0.343 41.583 42.059 -0.222 0.000 0.904 611 L HN 0.040 nan 8.230 nan 0.000 0.437 612 F N -0.787 119.135 119.950 -0.047 0.000 2.678 612 F HA 0.059 4.587 4.527 0.002 0.000 0.291 612 F C 1.869 177.666 175.800 -0.005 0.000 1.123 612 F CA 0.375 58.366 58.000 -0.016 0.000 1.395 612 F CB -0.069 38.943 39.000 0.021 0.000 1.121 612 F HN 0.033 nan 8.300 nan 0.000 0.592 613 N N -1.216 117.560 118.700 0.127 0.000 2.322 613 N HA -0.042 4.700 4.740 0.002 0.000 0.181 613 N C -0.150 175.383 175.510 0.038 0.000 1.088 613 N CA 0.062 53.159 53.050 0.078 0.000 0.885 613 N CB 0.306 38.835 38.487 0.070 0.000 1.013 613 N HN -0.063 nan 8.380 nan 0.000 0.472 614 D N 1.597 122.009 120.400 0.021 0.000 2.339 614 D HA 0.089 4.730 4.640 0.002 0.000 0.241 614 D C -1.628 174.672 176.300 0.000 0.000 1.183 614 D CA -2.419 51.592 54.000 0.017 0.000 0.859 614 D CB 1.321 42.142 40.800 0.035 0.000 1.067 614 D HN 0.036 nan 8.370 nan 0.000 0.484 615 P HA -0.134 nan 4.420 nan 0.000 0.218 615 P C 0.777 178.072 177.300 -0.009 0.000 1.148 615 P CA 0.682 63.780 63.100 -0.003 0.000 0.822 615 P CB 0.432 32.133 31.700 0.003 0.000 0.784 616 N N -0.402 118.295 118.700 -0.005 0.000 2.381 616 N HA -0.052 4.689 4.740 0.002 0.000 0.182 616 N C 1.824 177.326 175.510 -0.013 0.000 1.025 616 N CA 0.909 53.953 53.050 -0.009 0.000 0.888 616 N CB -0.378 38.103 38.487 -0.009 0.000 0.965 616 N HN 0.309 nan 8.380 nan 0.000 0.438 617 I N -0.488 120.073 120.570 -0.016 0.000 2.947 617 I HA 0.082 4.253 4.170 0.002 0.000 0.263 617 I C 1.924 177.991 176.117 -0.083 0.000 1.130 617 I CA 0.323 61.602 61.300 -0.036 0.000 1.448 617 I CB 0.070 38.058 38.000 -0.021 0.000 1.222 617 I HN -0.048 nan 8.210 nan 0.000 0.453 618 A N -0.570 122.194 122.820 -0.092 0.000 2.095 618 A HA 0.172 4.493 4.320 0.002 0.000 0.212 618 A C 1.379 178.919 177.584 -0.073 0.000 1.162 618 A CA 0.260 52.216 52.037 -0.136 0.000 0.753 618 A CB -0.122 18.807 19.000 -0.119 0.000 0.840 618 A HN 0.244 nan 8.150 nan 0.000 0.468 619 S N 0.777 116.454 115.700 -0.038 0.000 2.545 619 S HA 0.400 4.871 4.470 0.002 0.000 0.275 619 S C 0.105 174.697 174.600 -0.012 0.000 1.299 619 S CA -0.443 57.747 58.200 -0.016 0.000 1.048 619 S CB 0.382 63.579 63.200 -0.006 0.000 0.938 619 S HN 0.361 nan 8.310 nan 0.000 0.496 620 R N 2.399 122.897 120.500 -0.003 0.000 2.255 620 R HA 0.501 4.843 4.340 0.002 0.000 0.326 620 R C 0.035 176.342 176.300 0.011 0.000 0.986 620 R CA -0.616 55.487 56.100 0.005 0.000 0.847 620 R CB 0.921 31.226 30.300 0.008 0.000 1.111 620 R HN 0.747 nan 8.270 nan 0.000 0.452 621 A N 2.508 125.337 122.820 0.015 0.000 2.448 621 A HA 0.161 4.482 4.320 0.002 0.000 0.239 621 A C 0.065 177.661 177.584 0.019 0.000 1.080 621 A CA -0.041 52.006 52.037 0.017 0.000 0.779 621 A CB 0.357 19.369 19.000 0.020 0.000 1.026 621 A HN 0.454 nan 8.150 nan 0.000 0.499 622 K N -0.220 120.191 120.400 0.018 0.000 2.208 622 K HA 0.699 5.020 4.320 0.002 0.000 0.247 622 K C -0.201 176.412 176.600 0.021 0.000 0.953 622 K CA -0.062 56.237 56.287 0.019 0.000 0.837 622 K CB 1.572 34.082 32.500 0.017 0.000 1.131 622 K HN 1.268 nan 8.250 nan 0.000 0.431 623 K N 0.751 121.165 120.400 0.022 0.000 2.535 623 K HA 0.617 4.938 4.320 0.002 0.000 0.253 623 K C 0.828 177.440 176.600 0.020 0.000 0.953 623 K CA -0.165 56.136 56.287 0.022 0.000 0.863 623 K CB 0.566 33.082 32.500 0.027 0.000 1.111 623 K HN 1.389 nan 8.250 nan 0.000 0.431 624 G N 1.176 109.987 108.800 0.018 0.000 2.634 624 G HA2 0.018 3.979 3.960 0.002 0.000 0.318 624 G HA3 0.018 3.979 3.960 0.002 0.000 0.318 624 G C 1.029 175.938 174.900 0.017 0.000 1.207 624 G CA 1.256 46.366 45.100 0.016 0.000 0.987 624 G HN 2.182 nan 8.290 nan 0.000 0.547 625 A N 0.512 123.343 122.820 0.018 0.000 2.749 625 A HA 0.613 4.934 4.320 0.002 0.000 0.299 625 A C 0.237 177.833 177.584 0.020 0.000 1.105 625 A CA 0.131 52.179 52.037 0.018 0.000 0.987 625 A CB -0.038 18.973 19.000 0.017 0.000 1.180 625 A HN 0.551 nan 8.150 nan 0.000 0.528 626 N N -0.522 118.191 118.700 0.021 0.000 2.225 626 N HA 0.371 5.112 4.740 0.002 0.000 0.298 626 N C -0.827 174.696 175.510 0.022 0.000 1.076 626 N CA -0.345 52.718 53.050 0.022 0.000 0.792 626 N CB 1.532 40.034 38.487 0.025 0.000 1.498 626 N HN 0.081 nan 8.380 nan 0.000 0.474 627 F N 0.995 120.957 119.950 0.021 0.000 2.608 627 F HA 0.070 4.598 4.527 0.002 0.000 0.380 627 F C 1.744 177.560 175.800 0.026 0.000 1.083 627 F CA -1.192 56.821 58.000 0.022 0.000 1.266 627 F CB -0.368 38.643 39.000 0.020 0.000 1.076 627 F HN 0.443 nan 8.300 nan 0.000 0.574 628 I N 3.819 124.407 120.570 0.030 0.000 2.996 628 I HA -0.035 4.136 4.170 0.002 0.000 0.310 628 I C 1.192 177.336 176.117 0.045 0.000 1.225 628 I CA 0.277 61.600 61.300 0.039 0.000 1.442 628 I CB 0.482 38.508 38.000 0.043 0.000 1.334 628 I HN 0.936 nan 8.210 nan 0.000 0.550 629 T N 3.595 118.178 114.554 0.049 0.000 2.766 629 T HA 0.150 4.501 4.350 0.002 0.000 0.295 629 T C 1.317 176.070 174.700 0.087 0.000 1.024 629 T CA -0.582 61.547 62.100 0.047 0.000 1.018 629 T CB 1.392 70.281 68.868 0.034 0.000 1.002 629 T HN 0.424 nan 8.240 nan 0.000 0.532 630 V N 1.695 121.666 119.914 0.095 0.000 2.343 630 V HA -0.134 3.988 4.120 0.002 0.000 0.247 630 V C 3.117 179.388 176.094 0.294 0.000 1.051 630 V CA 2.225 64.641 62.300 0.193 0.000 1.036 630 V CB -1.730 30.237 31.823 0.240 0.000 0.654 630 V HN 1.085 nan 8.190 nan 0.000 0.451 631 A N 0.059 123.057 122.820 0.297 0.000 1.908 631 A HA -0.136 4.185 4.320 0.002 0.000 0.218 631 A C 2.404 180.156 177.584 0.281 0.000 1.181 631 A CA 2.189 54.437 52.037 0.351 0.000 0.627 631 A CB -0.730 18.435 19.000 0.274 0.000 0.818 631 A HN 0.585 nan 8.150 nan 0.000 0.445 632 A N -0.903 122.028 122.820 0.185 0.000 1.929 632 A HA -0.141 4.181 4.320 0.002 0.000 0.216 632 A C 2.099 179.763 177.584 0.133 0.000 1.176 632 A CA 1.496 53.619 52.037 0.143 0.000 0.628 632 A CB -0.463 18.594 19.000 0.096 0.000 0.816 632 A HN 0.651 nan 8.150 nan 0.000 0.444 633 Q N -1.871 118.015 119.800 0.143 0.000 2.079 633 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 633 Q C 1.955 178.026 176.000 0.117 0.000 0.974 633 Q CA 1.675 57.548 55.803 0.118 0.000 0.840 633 Q CB -0.415 28.398 28.738 0.125 0.000 0.898 633 Q HN 0.826 nan 8.270 nan 0.000 0.430 634 Y N 1.955 122.308 120.300 0.089 0.000 2.040 634 Y HA -0.329 4.222 4.550 0.002 0.000 0.275 634 Y C 1.954 177.876 175.900 0.036 0.000 1.171 634 Y CA 1.888 60.022 58.100 0.057 0.000 1.123 634 Y CB -0.003 38.491 38.460 0.055 0.000 0.963 634 Y HN -0.109 nan 8.280 nan 0.000 0.493 635 K N -0.098 120.355 120.400 0.088 0.000 2.063 635 K HA -0.255 4.066 4.320 0.002 0.000 0.208 635 K C 2.179 178.721 176.600 -0.098 0.000 1.048 635 K CA 1.850 58.148 56.287 0.018 0.000 0.928 635 K CB -0.269 32.328 32.500 0.163 0.000 0.713 635 K HN 0.483 nan 8.250 nan 0.000 0.442 636 E N 1.039 121.211 120.200 -0.047 0.000 2.077 636 E HA -0.215 4.136 4.350 0.002 0.000 0.193 636 E C 2.082 178.621 176.600 -0.102 0.000 0.989 636 E CA 1.240 57.612 56.400 -0.046 0.000 0.800 636 E CB 0.183 29.883 29.700 -0.001 0.000 0.746 636 E HN 0.271 nan 8.360 nan 0.000 0.452 637 Q N -0.041 119.672 119.800 -0.144 0.000 2.084 637 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 637 Q C 2.344 178.138 176.000 -0.343 0.000 0.978 637 Q CA 1.238 56.954 55.803 -0.145 0.000 0.844 637 Q CB -0.122 28.577 28.738 -0.066 0.000 0.898 637 Q HN 0.270 nan 8.270 nan 0.000 0.426 638 L N 0.545 121.444 121.223 -0.540 0.000 2.027 638 L HA -0.101 4.240 4.340 0.002 0.000 0.206 638 L C 2.171 178.843 176.870 -0.330 0.000 1.074 638 L CA 2.083 56.587 54.840 -0.561 0.000 0.745 638 L CB -0.720 40.935 42.059 -0.673 0.000 0.898 638 L HN 0.108 nan 8.230 nan 0.000 0.433 639 A N -0.695 121.992 122.820 -0.221 0.000 1.933 639 A HA -0.221 4.100 4.320 0.002 0.000 0.218 639 A C 2.496 180.004 177.584 -0.126 0.000 1.175 639 A CA 2.084 54.042 52.037 -0.131 0.000 0.628 639 A CB -1.184 17.777 19.000 -0.065 0.000 0.814 639 A HN 0.700 nan 8.150 nan 0.000 0.444 640 S N -0.091 115.536 115.700 -0.122 0.000 2.368 640 S HA -0.183 4.288 4.470 0.002 0.000 0.225 640 S C 1.899 176.408 174.600 -0.153 0.000 1.030 640 S CA 1.509 59.650 58.200 -0.098 0.000 0.999 640 S CB -0.731 62.440 63.200 -0.048 0.000 0.844 640 S HN 0.571 nan 8.310 nan 0.000 0.459 641 L N 1.266 122.359 121.223 -0.217 0.000 1.994 641 L HA 0.032 4.373 4.340 0.002 0.000 0.208 641 L C 2.490 179.157 176.870 -0.338 0.000 1.071 641 L CA 1.959 56.602 54.840 -0.329 0.000 0.745 641 L CB -0.833 40.978 42.059 -0.415 0.000 0.892 641 L HN 0.211 nan 8.230 nan 0.000 0.431 642 M N -0.314 119.117 119.600 -0.281 0.000 2.149 642 M HA -0.156 4.325 4.480 0.002 0.000 0.261 642 M C 2.395 178.610 176.300 -0.141 0.000 1.064 642 M CA 1.767 56.927 55.300 -0.234 0.000 1.102 642 M CB -1.817 30.691 32.600 -0.154 0.000 1.369 642 M HN 0.504 nan 8.290 nan 0.000 0.408 643 A N -0.340 122.415 122.820 -0.109 0.000 1.898 643 A HA -0.116 4.206 4.320 0.002 0.000 0.216 643 A C 2.344 179.904 177.584 -0.039 0.000 1.181 643 A CA 2.128 54.137 52.037 -0.048 0.000 0.620 643 A CB -1.067 17.911 19.000 -0.036 0.000 0.819 643 A HN 0.453 nan 8.150 nan 0.000 0.442 644 T N 0.709 115.204 114.554 -0.099 0.000 2.746 644 T HA -0.095 4.256 4.350 0.002 0.000 0.267 644 T C 1.790 176.478 174.700 -0.020 0.000 1.039 644 T CA 1.481 63.543 62.100 -0.062 0.000 1.142 644 T CB -0.407 68.334 68.868 -0.212 0.000 0.866 644 T HN 0.366 nan 8.240 nan 0.000 0.444 645 L N 1.060 122.184 121.223 -0.165 0.000 2.083 645 L HA -0.106 4.235 4.340 0.002 0.000 0.209 645 L C 2.893 179.813 176.870 0.084 0.000 1.083 645 L CA 1.163 55.924 54.840 -0.131 0.000 0.752 645 L CB -0.722 41.012 42.059 -0.541 0.000 0.899 645 L HN 0.210 nan 8.230 nan 0.000 0.433 646 E N -0.560 119.702 120.200 0.103 0.000 2.333 646 E HA -0.155 4.196 4.350 0.002 0.000 0.198 646 E C 1.993 178.675 176.600 0.136 0.000 1.007 646 E CA 1.190 57.701 56.400 0.185 0.000 0.845 646 E CB -0.558 29.235 29.700 0.156 0.000 0.766 646 E HN 0.736 nan 8.360 nan 0.000 0.507 647 T N -1.391 113.233 114.554 0.118 0.000 3.188 647 T HA 0.059 4.411 4.350 0.002 0.000 0.250 647 T C 0.748 175.496 174.700 0.081 0.000 1.077 647 T CA 0.422 62.587 62.100 0.109 0.000 0.967 647 T CB -0.229 68.723 68.868 0.139 0.000 1.006 647 T HN 0.336 nan 8.240 nan 0.000 0.552 648 T N -0.619 113.986 114.554 0.085 0.000 2.916 648 T HA 0.559 4.911 4.350 0.002 0.000 0.292 648 T C -0.854 173.857 174.700 0.017 0.000 1.064 648 T CA -1.052 61.060 62.100 0.020 0.000 1.011 648 T CB 1.579 70.478 68.868 0.053 0.000 1.152 648 T HN 0.068 nan 8.240 nan 0.000 0.510 649 N N 2.751 121.429 118.700 -0.036 0.000 2.414 649 N HA 0.431 5.172 4.740 0.002 0.000 0.256 649 N C -2.536 172.848 175.510 -0.210 0.000 1.029 649 N CA -1.791 51.199 53.050 -0.101 0.000 0.948 649 N CB 0.896 39.324 38.487 -0.098 0.000 1.102 649 N HN 0.405 nan 8.380 nan 0.000 0.496 650 P HA 0.247 nan 4.420 nan 0.000 0.286 650 P C -1.245 175.616 177.300 -0.731 0.000 1.261 650 P CA -0.180 62.652 63.100 -0.447 0.000 0.821 650 P CB 1.241 32.651 31.700 -0.484 0.000 1.013 651 H N 1.441 120.284 119.070 -0.378 0.000 2.600 651 H HA 0.394 4.952 4.556 0.002 0.000 0.357 651 H C -0.743 174.422 175.328 -0.271 0.000 1.106 651 H CA -0.307 55.623 56.048 -0.197 0.000 1.193 651 H CB 1.157 30.898 29.762 -0.036 0.000 1.594 651 H HN 0.308 nan 8.280 nan 0.000 0.526 652 F N 1.326 121.438 119.950 0.269 0.000 2.469 652 F HA 0.375 4.903 4.527 0.002 0.000 0.332 652 F C 0.152 176.113 175.800 0.268 0.000 1.103 652 F CA -0.803 57.345 58.000 0.246 0.000 0.979 652 F CB 1.818 40.972 39.000 0.257 0.000 1.137 652 F HN 0.123 nan 8.300 nan 0.000 0.463 653 V N 4.324 124.460 119.914 0.370 0.000 2.483 653 V HA 0.511 4.632 4.120 0.002 0.000 0.297 653 V C -0.622 175.604 176.094 0.220 0.000 1.027 653 V CA -0.993 61.483 62.300 0.293 0.000 0.855 653 V CB 1.753 33.695 31.823 0.200 0.000 0.995 653 V HN 0.517 nan 8.190 nan 0.000 0.424 654 R N 2.865 123.484 120.500 0.199 0.000 2.215 654 R HA 0.444 4.785 4.340 0.002 0.000 0.337 654 R C -0.616 175.733 176.300 0.082 0.000 1.010 654 R CA -0.390 55.760 56.100 0.084 0.000 0.871 654 R CB 0.718 31.041 30.300 0.039 0.000 1.134 654 R HN 0.627 nan 8.270 nan 0.000 0.477 655 C N 3.758 123.092 119.300 0.057 0.000 2.539 655 C HA 0.524 4.986 4.460 0.002 0.000 0.392 655 C C 0.583 175.573 174.990 -0.000 0.000 1.269 655 C CA -0.439 58.595 59.018 0.026 0.000 2.250 655 C CB 0.067 27.817 27.740 0.017 0.000 2.584 655 C HN 0.576 nan 8.230 nan 0.000 0.589 656 I N 3.446 123.997 120.570 -0.030 0.000 2.534 656 I HA 0.388 4.559 4.170 0.002 0.000 0.288 656 I C -0.140 175.938 176.117 -0.064 0.000 1.077 656 I CA -0.458 60.818 61.300 -0.040 0.000 1.051 656 I CB 1.402 39.377 38.000 -0.042 0.000 1.234 656 I HN 0.637 nan 8.210 nan 0.000 0.425 657 I N 8.375 128.925 120.570 -0.032 0.000 2.428 657 I HA 0.265 4.437 4.170 0.002 0.000 0.289 657 I C -1.159 174.961 176.117 0.005 0.000 1.019 657 I CA -1.778 59.526 61.300 0.006 0.000 1.351 657 I CB 2.161 40.212 38.000 0.084 0.000 1.412 657 I HN 0.361 nan 8.210 nan 0.000 0.513 658 P HA 0.003 nan 4.420 nan 0.000 0.231 658 P C -1.010 176.311 177.300 0.035 0.000 1.168 658 P CA 0.865 63.945 63.100 -0.034 0.000 0.779 658 P CB -0.010 31.666 31.700 -0.040 0.000 0.844 659 N N -2.185 116.575 118.700 0.100 0.000 3.356 659 N HA 0.087 4.828 4.740 0.002 0.000 0.246 659 N C -0.749 174.799 175.510 0.064 0.000 1.480 659 N CA -0.771 52.313 53.050 0.058 0.000 0.877 659 N CB -0.666 37.849 38.487 0.048 0.000 1.431 659 N HN -0.376 nan 8.380 nan 0.000 0.500 660 N N -0.651 118.058 118.700 0.015 0.000 2.389 660 N HA 0.220 4.961 4.740 0.002 0.000 0.260 660 N C -0.625 174.858 175.510 -0.044 0.000 1.191 660 N CA -0.009 53.044 53.050 0.005 0.000 0.885 660 N CB 0.502 38.992 38.487 0.004 0.000 1.162 660 N HN 0.526 nan 8.380 nan 0.000 0.512 661 K N 0.113 120.448 120.400 -0.108 0.000 2.483 661 K HA 0.169 4.490 4.320 0.002 0.000 0.206 661 K C -0.172 176.231 176.600 -0.329 0.000 1.086 661 K CA -0.135 56.057 56.287 -0.158 0.000 1.052 661 K CB 0.878 33.310 32.500 -0.114 0.000 0.904 661 K HN -0.032 nan 8.250 nan 0.000 0.557 662 Q N 1.071 120.509 119.800 -0.602 0.000 2.475 662 Q HA -0.182 4.159 4.340 0.002 0.000 0.280 662 Q C -0.838 174.443 176.000 -1.199 0.000 1.234 662 Q CA 0.563 55.504 55.803 -1.438 0.000 0.873 662 Q CB -1.583 26.708 28.738 -0.744 0.000 1.256 662 Q HN 0.383 nan 8.270 nan 0.000 0.475 663 L N 0.949 121.764 121.223 -0.680 0.000 2.329 663 L HA 0.590 4.931 4.340 0.002 0.000 0.279 663 L C -1.780 175.133 176.870 0.071 0.000 1.014 663 L CA -2.276 52.432 54.840 -0.219 0.000 0.814 663 L CB 1.244 43.244 42.059 -0.098 0.000 1.257 663 L HN -0.101 nan 8.230 nan 0.000 0.424 664 P HA 0.063 nan 4.420 nan 0.000 0.272 664 P C 0.012 177.409 177.300 0.162 0.000 1.230 664 P CA 0.042 63.267 63.100 0.210 0.000 0.788 664 P CB 1.017 32.788 31.700 0.117 0.000 0.949 665 A N 0.329 123.253 122.820 0.173 0.000 2.822 665 A HA -0.212 4.110 4.320 0.002 0.000 0.287 665 A C 0.453 178.149 177.584 0.187 0.000 1.479 665 A CA 1.518 53.642 52.037 0.145 0.000 0.779 665 A CB -2.633 16.395 19.000 0.047 0.000 1.022 665 A HN 0.676 nan 8.150 nan 0.000 0.532 666 K N -0.376 120.177 120.400 0.256 0.000 3.050 666 K HA 0.459 4.780 4.320 0.002 0.000 0.185 666 K C -0.833 175.850 176.600 0.139 0.000 1.147 666 K CA -0.724 55.656 56.287 0.156 0.000 0.916 666 K CB 0.201 32.760 32.500 0.098 0.000 1.119 666 K HN 0.345 nan 8.250 nan 0.000 0.605 667 L N 3.196 124.493 121.223 0.123 0.000 2.315 667 L HA 0.225 4.566 4.340 0.002 0.000 0.283 667 L C -0.523 176.412 176.870 0.108 0.000 1.089 667 L CA 0.583 55.444 54.840 0.036 0.000 0.833 667 L CB 0.709 42.749 42.059 -0.032 0.000 1.170 667 L HN 0.389 nan 8.230 nan 0.000 0.442 668 E N 3.588 123.825 120.200 0.063 0.000 2.134 668 E HA 0.142 4.493 4.350 0.002 0.000 0.278 668 E C -0.137 176.432 176.600 -0.051 0.000 0.959 668 E CA -0.540 55.878 56.400 0.030 0.000 0.783 668 E CB 1.144 30.843 29.700 -0.001 0.000 1.095 668 E HN 0.547 nan 8.360 nan 0.000 0.399 669 D N 2.371 122.724 120.400 -0.077 0.000 2.117 669 D HA -0.163 4.478 4.640 0.002 0.000 0.198 669 D C 1.507 177.555 176.300 -0.420 0.000 0.982 669 D CA 0.948 54.712 54.000 -0.393 0.000 0.828 669 D CB 0.169 40.850 40.800 -0.198 0.000 0.967 669 D HN 0.231 nan 8.370 nan 0.000 0.464 670 K N 1.123 121.391 120.400 -0.220 0.000 2.026 670 K HA -0.074 4.247 4.320 0.002 0.000 0.208 670 K C 2.148 178.643 176.600 -0.175 0.000 1.048 670 K CA 0.499 56.677 56.287 -0.182 0.000 0.929 670 K CB -0.402 32.028 32.500 -0.117 0.000 0.713 670 K HN 0.019 nan 8.250 nan 0.000 0.439 671 V N 1.001 120.831 119.914 -0.140 0.000 2.252 671 V HA -0.259 3.862 4.120 0.002 0.000 0.249 671 V C 2.580 178.590 176.094 -0.141 0.000 1.056 671 V CA 1.770 64.004 62.300 -0.110 0.000 1.022 671 V CB -0.475 31.309 31.823 -0.066 0.000 0.641 671 V HN 0.044 nan 8.190 nan 0.000 0.445 672 V N -0.462 119.335 119.914 -0.194 0.000 2.270 672 V HA -0.234 3.887 4.120 0.002 0.000 0.245 672 V C 2.315 178.267 176.094 -0.237 0.000 1.043 672 V CA 2.006 64.186 62.300 -0.201 0.000 1.014 672 V CB -0.528 31.178 31.823 -0.194 0.000 0.645 672 V HN 0.428 nan 8.190 nan 0.000 0.447 673 L N -0.207 120.795 121.223 -0.368 0.000 2.079 673 L HA -0.214 4.128 4.340 0.002 0.000 0.210 673 L C 2.387 179.164 176.870 -0.155 0.000 1.081 673 L CA 1.554 56.228 54.840 -0.275 0.000 0.752 673 L CB -0.748 41.129 42.059 -0.302 0.000 0.896 673 L HN 0.342 nan 8.230 nan 0.000 0.433 674 D N -0.222 120.089 120.400 -0.150 0.000 2.123 674 D HA -0.218 4.424 4.640 0.002 0.000 0.196 674 D C 2.318 178.549 176.300 -0.115 0.000 0.992 674 D CA 1.295 55.222 54.000 -0.121 0.000 0.833 674 D CB -0.096 40.628 40.800 -0.126 0.000 0.954 674 D HN 0.433 nan 8.370 nan 0.000 0.455 675 Q N -0.213 119.520 119.800 -0.112 0.000 2.079 675 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 675 Q C 2.554 178.522 176.000 -0.054 0.000 0.974 675 Q CA 0.608 56.358 55.803 -0.088 0.000 0.840 675 Q CB -0.040 28.654 28.738 -0.072 0.000 0.898 675 Q HN 0.306 nan 8.270 nan 0.000 0.430 676 L N 0.199 121.393 121.223 -0.049 0.000 2.046 676 L HA -0.200 4.141 4.340 0.002 0.000 0.208 676 L C 2.516 179.390 176.870 0.006 0.000 1.077 676 L CA 1.254 56.090 54.840 -0.006 0.000 0.747 676 L CB -0.441 41.618 42.059 0.000 0.000 0.896 676 L HN 0.168 nan 8.230 nan 0.000 0.432 677 R N 0.082 120.573 120.500 -0.015 0.000 2.070 677 R HA -0.174 4.167 4.340 0.002 0.000 0.232 677 R C 2.544 178.857 176.300 0.020 0.000 1.138 677 R CA 1.972 58.074 56.100 0.004 0.000 0.936 677 R CB -0.783 29.509 30.300 -0.014 0.000 0.839 677 R HN 0.601 nan 8.270 nan 0.000 0.429 678 C N -0.272 119.027 119.300 -0.001 0.000 2.456 678 C HA 0.116 4.577 4.460 0.002 0.000 0.279 678 C C 1.724 176.790 174.990 0.127 0.000 1.427 678 C CA -0.014 59.041 59.018 0.062 0.000 1.778 678 C CB -1.259 26.463 27.740 -0.029 0.000 1.842 678 C HN 0.398 nan 8.230 nan 0.000 0.531 679 N N 1.152 119.868 118.700 0.027 0.000 2.459 679 N HA 0.138 4.879 4.740 0.002 0.000 0.181 679 N C 1.441 176.862 175.510 -0.149 0.000 1.046 679 N CA 0.795 53.784 53.050 -0.102 0.000 0.904 679 N CB -0.193 38.205 38.487 -0.149 0.000 0.964 679 N HN 0.786 nan 8.380 nan 0.000 0.444 680 G N 0.755 109.577 108.800 0.038 0.000 2.198 680 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 680 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 680 G C 0.802 175.857 174.900 0.258 0.000 1.042 680 G CA 0.290 45.499 45.100 0.181 0.000 0.791 680 G HN 0.166 nan 8.290 nan 0.000 0.502 681 V N -0.354 119.670 119.914 0.184 0.000 2.307 681 V HA -0.168 3.954 4.120 0.002 0.000 0.245 681 V C 2.899 179.217 176.094 0.374 0.000 1.045 681 V CA 2.380 64.895 62.300 0.359 0.000 1.024 681 V CB -0.461 31.520 31.823 0.264 0.000 0.651 681 V HN 0.406 nan 8.190 nan 0.000 0.449 682 L N -0.214 121.148 121.223 0.231 0.000 2.017 682 L HA -0.175 4.167 4.340 0.002 0.000 0.208 682 L C 2.432 179.445 176.870 0.237 0.000 1.073 682 L CA 1.797 56.754 54.840 0.195 0.000 0.745 682 L CB -0.891 41.247 42.059 0.131 0.000 0.894 682 L HN 0.294 nan 8.230 nan 0.000 0.432 683 E N -0.295 120.049 120.200 0.239 0.000 2.097 683 E HA -0.209 4.142 4.350 0.002 0.000 0.196 683 E C 2.271 179.059 176.600 0.314 0.000 1.000 683 E CA 1.421 57.954 56.400 0.221 0.000 0.804 683 E CB -0.765 28.918 29.700 -0.028 0.000 0.740 683 E HN 0.496 nan 8.360 nan 0.000 0.454 684 G N 0.285 109.404 108.800 0.531 0.000 2.408 684 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 684 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 684 G C 1.616 176.766 174.900 0.417 0.000 1.150 684 G CA 0.718 46.164 45.100 0.576 0.000 0.776 684 G HN 0.170 nan 8.290 nan 0.000 0.542 685 I N 0.318 121.086 120.570 0.329 0.000 2.179 685 I HA -0.169 4.002 4.170 0.002 0.000 0.242 685 I C 3.031 179.242 176.117 0.158 0.000 1.088 685 I CA 1.016 62.408 61.300 0.154 0.000 1.357 685 I CB -0.216 37.844 38.000 0.100 0.000 1.051 685 I HN 0.076 nan 8.210 nan 0.000 0.409 686 R N 0.260 120.886 120.500 0.209 0.000 2.091 686 R HA -0.201 4.140 4.340 0.002 0.000 0.238 686 R C 2.352 178.821 176.300 0.280 0.000 1.136 686 R CA 1.503 57.750 56.100 0.245 0.000 0.959 686 R CB -0.689 29.811 30.300 0.332 0.000 0.856 686 R HN 0.265 nan 8.270 nan 0.000 0.437 687 I N 1.182 121.902 120.570 0.249 0.000 2.264 687 I HA -0.246 3.925 4.170 0.002 0.000 0.248 687 I C 1.746 177.950 176.117 0.145 0.000 1.111 687 I CA 1.779 63.213 61.300 0.223 0.000 1.382 687 I CB -0.370 37.621 38.000 -0.014 0.000 1.060 687 I HN 0.095 nan 8.210 nan 0.000 0.418 688 T N 0.358 114.968 114.554 0.093 0.000 2.708 688 T HA -0.193 4.158 4.350 0.002 0.000 0.266 688 T C 2.081 176.799 174.700 0.030 0.000 1.037 688 T CA 1.753 63.881 62.100 0.047 0.000 1.146 688 T CB -0.239 68.649 68.868 0.035 0.000 0.865 688 T HN 0.324 nan 8.240 nan 0.000 0.435 689 R N 0.870 121.401 120.500 0.053 0.000 2.073 689 R HA 0.037 4.378 4.340 0.002 0.000 0.234 689 R C 2.420 178.726 176.300 0.009 0.000 1.134 689 R CA 1.259 57.375 56.100 0.027 0.000 0.952 689 R CB -0.067 30.260 30.300 0.045 0.000 0.850 689 R HN 0.306 nan 8.270 nan 0.000 0.433 690 K N -0.493 119.962 120.400 0.091 0.000 2.400 690 K HA 0.100 4.421 4.320 0.002 0.000 0.194 690 K C 1.026 177.682 176.600 0.092 0.000 1.033 690 K CA 0.472 56.831 56.287 0.121 0.000 1.021 690 K CB 0.766 33.414 32.500 0.248 0.000 0.808 690 K HN 0.191 nan 8.250 nan 0.000 0.505 691 G N -0.064 108.733 108.800 -0.004 0.000 2.736 691 G HA2 0.468 4.429 3.960 0.002 0.000 0.229 691 G HA3 0.468 4.429 3.960 0.002 0.000 0.229 691 G C -0.854 173.651 174.900 -0.659 0.000 1.380 691 G CA -0.589 44.398 45.100 -0.187 0.000 1.040 691 G HN 0.086 nan 8.290 nan 0.000 0.568 692 F N 0.541 120.459 119.950 -0.053 0.000 2.872 692 F HA 0.322 4.851 4.527 0.002 0.000 0.365 692 F C -1.593 174.295 175.800 0.148 0.000 1.296 692 F CA -1.254 56.734 58.000 -0.020 0.000 1.199 692 F CB 2.423 41.310 39.000 -0.189 0.000 1.687 692 F HN 0.202 nan 8.300 nan 0.000 0.604 693 P HA -0.106 nan 4.420 nan 0.000 0.222 693 P C -0.485 176.858 177.300 0.072 0.000 1.147 693 P CA 1.138 64.305 63.100 0.112 0.000 0.790 693 P CB 0.387 32.112 31.700 0.041 0.000 0.780 694 N N 1.334 120.075 118.700 0.068 0.000 2.284 694 N HA 0.299 5.040 4.740 0.002 0.000 0.300 694 N C -0.120 175.288 175.510 -0.169 0.000 1.047 694 N CA -0.405 52.621 53.050 -0.040 0.000 0.821 694 N CB 2.304 40.777 38.487 -0.022 0.000 1.337 694 N HN 0.090 nan 8.380 nan 0.000 0.482 695 R N 0.791 121.099 120.500 -0.320 0.000 2.536 695 R HA 0.513 4.854 4.340 0.002 0.000 0.269 695 R C -1.755 174.283 176.300 -0.436 0.000 1.113 695 R CA -0.501 55.240 56.100 -0.599 0.000 0.948 695 R CB 0.067 29.465 30.300 -1.502 0.000 1.237 695 R HN 0.478 nan 8.270 nan 0.000 0.441 696 I N 2.383 122.723 120.570 -0.384 0.000 2.582 696 I HA 0.348 4.519 4.170 0.002 0.000 0.292 696 I C 0.587 176.517 176.117 -0.312 0.000 1.066 696 I CA -1.253 59.885 61.300 -0.271 0.000 1.053 696 I CB 2.352 40.252 38.000 -0.167 0.000 1.241 696 I HN 0.437 nan 8.210 nan 0.000 0.421 697 I N 2.734 123.163 120.570 -0.236 0.000 2.948 697 I HA -0.111 4.060 4.170 0.002 0.000 0.303 697 I C -0.059 175.964 176.117 -0.157 0.000 1.224 697 I CA -0.550 60.624 61.300 -0.210 0.000 1.442 697 I CB -1.482 36.462 38.000 -0.093 0.000 1.328 697 I HN 0.321 nan 8.210 nan 0.000 0.578 698 Y N 3.492 123.777 120.300 -0.025 0.000 2.802 698 Y HA 0.332 4.884 4.550 0.002 0.000 0.333 698 Y C 1.087 176.977 175.900 -0.017 0.000 1.244 698 Y CA 0.952 59.041 58.100 -0.017 0.000 1.558 698 Y CB -0.768 37.688 38.460 -0.005 0.000 1.233 698 Y HN 1.331 nan 8.280 nan 0.000 0.547 699 A N 2.958 125.856 122.820 0.130 0.000 2.433 699 A HA 0.174 4.495 4.320 0.002 0.000 0.685 699 A C -0.268 177.327 177.584 0.019 0.000 0.144 699 A CA -0.533 51.541 52.037 0.062 0.000 0.043 699 A CB -1.583 nan 19.000 nan 0.000 3.967 699 A HN 0.944 nan 8.150 nan 0.000 0.547 734 P HA 0.508 nan 4.420 nan 0.000 0.297 734 P C 0.545 177.871 177.300 0.044 0.000 1.315 734 P CA 0.051 63.174 63.100 0.039 0.000 0.807 734 P CB 1.350 33.075 31.700 0.043 0.000 2.055 735 E N -0.346 119.885 120.200 0.053 0.000 2.329 735 E HA 0.153 4.504 4.350 0.002 0.000 0.189 735 E C 0.067 176.716 176.600 0.080 0.000 0.997 735 E CA -0.070 56.366 56.400 0.059 0.000 1.062 735 E CB -0.028 29.705 29.700 0.056 0.000 1.260 735 E HN 0.255 nan 8.360 nan 0.000 0.490 736 Q N -0.579 119.285 119.800 0.107 0.000 2.333 736 Q HA 0.479 4.820 4.340 0.002 0.000 0.267 736 Q C -1.435 174.693 176.000 0.213 0.000 1.012 736 Q CA 0.088 55.995 55.803 0.172 0.000 0.824 736 Q CB 1.785 30.659 28.738 0.227 0.000 1.290 736 Q HN 0.440 nan 8.270 nan 0.000 0.449 737 Y N -1.771 118.681 120.300 0.253 0.000 2.646 737 Y HA 0.264 4.816 4.550 0.002 0.000 0.022 737 Y C -0.898 175.033 175.900 0.050 0.000 1.884 737 Y CA -0.431 57.763 58.100 0.156 0.000 1.326 737 Y CB -1.910 36.612 38.460 0.103 0.000 1.985 737 Y HN 1.176 nan 8.280 nan 0.000 0.270 738 R N 1.253 121.717 120.500 -0.060 0.000 2.594 738 R HA 0.845 5.187 4.340 0.002 0.000 0.265 738 R C -1.014 175.265 176.300 -0.034 0.000 1.070 738 R CA -0.231 55.749 56.100 -0.200 0.000 0.909 738 R CB 0.969 30.861 30.300 -0.680 0.000 1.243 738 R HN 2.107 nan 8.270 nan 0.000 0.455 739 F N 1.537 121.493 119.950 0.010 0.000 2.361 739 F HA 0.727 5.256 4.527 0.002 0.000 0.364 739 F C 1.261 177.156 175.800 0.160 0.000 1.120 739 F CA -1.072 57.030 58.000 0.170 0.000 1.102 739 F CB 1.465 40.552 39.000 0.145 0.000 1.183 739 F HN 1.081 nan 8.300 nan 0.000 0.476 740 G N 1.962 110.910 108.800 0.246 0.000 2.522 740 G HA2 0.469 4.430 3.960 0.002 0.000 0.304 740 G HA3 0.469 4.430 3.960 0.002 0.000 0.304 740 G C 1.092 176.141 174.900 0.248 0.000 1.210 740 G CA -0.724 44.480 45.100 0.174 0.000 0.960 740 G HN 0.716 nan 8.290 nan 0.000 0.497 741 I N -0.312 120.358 120.570 0.167 0.000 2.423 741 I HA -0.141 4.030 4.170 0.002 0.000 0.254 741 I C 2.390 178.647 176.117 0.233 0.000 1.151 741 I CA 1.990 63.393 61.300 0.172 0.000 1.421 741 I CB 0.008 38.070 38.000 0.103 0.000 1.079 741 I HN 0.633 nan 8.210 nan 0.000 0.431 742 T N -4.833 109.813 114.554 0.154 0.000 3.131 742 T HA 0.264 4.616 4.350 0.002 0.000 0.283 742 T C 0.350 174.806 174.700 -0.407 0.000 0.906 742 T CA -0.522 61.611 62.100 0.056 0.000 0.882 742 T CB 0.358 69.239 68.868 0.022 0.000 1.208 742 T HN -0.020 nan 8.240 nan 0.000 0.561 743 K N 0.742 120.802 120.400 -0.565 0.000 2.435 743 K HA 0.574 4.895 4.320 0.002 0.000 0.251 743 K C -1.483 174.641 176.600 -0.792 0.000 0.954 743 K CA -0.981 54.832 56.287 -0.789 0.000 0.820 743 K CB 2.750 34.942 32.500 -0.513 0.000 1.292 743 K HN 0.106 nan 8.250 nan 0.000 0.436 744 I N 2.782 122.943 120.570 -0.681 0.000 2.353 744 I HA 0.297 4.468 4.170 0.002 0.000 0.293 744 I C -1.196 174.834 176.117 -0.146 0.000 0.992 744 I CA -0.399 60.822 61.300 -0.130 0.000 1.268 744 I CB 0.325 38.355 38.000 0.051 0.000 1.387 744 I HN 0.465 nan 8.210 nan 0.000 0.478 745 F N 7.573 127.446 119.950 -0.129 0.000 2.458 745 F HA 0.570 5.098 4.527 0.002 0.000 0.336 745 F C 0.433 176.233 175.800 -0.001 0.000 1.114 745 F CA -0.237 57.707 58.000 -0.093 0.000 0.987 745 F CB 1.488 40.352 39.000 -0.226 0.000 1.130 745 F HN 0.299 nan 8.300 nan 0.000 0.458 746 F N 3.252 123.346 119.950 0.240 0.000 2.532 746 F HA 0.777 5.305 4.527 0.002 0.000 0.321 746 F C -0.087 175.903 175.800 0.316 0.000 1.089 746 F CA -1.500 56.666 58.000 0.276 0.000 0.926 746 F CB 1.308 nan 39.000 nan 0.000 1.168 746 F HN 0.609 nan 8.300 nan 0.000 0.459 747 R N 0.000 120.675 120.500 0.292 0.000 2.786 747 R HA 0.000 4.341 4.340 0.002 0.000 0.208 747 R CA 0.000 56.110 56.100 0.017 0.000 0.921 747 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 747 R HN 0.000 nan 8.270 nan 0.000 0.535