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 3ldg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKTFNLVATA AAGIEAVVGK ELRNLGLDCQ VENGRVLFKG NIETIAKSNL DATA SEQUENCE WLRSADRIKI VVGEFPARTF EELFQGVYAL DWENYLPLGC QFPVAKAKSV DATA SEQUENCE KSKLHNEPSI QGITKKAIVK KLQHYFHRPD SVPLPENGPE FKIEISLLKD DATA SEQUENCE QARVXIDTTG PSLFKRGYRT EXXXAPIKEN XAAAIILLSN WFPDKPFVDP DATA SEQUENCE TCGSGTFCIE AAXIGXNIAP GFNRDFAFEE WPWVDEALVT RVRNEADEQA DATA SEQUENCE DYDIQLDISG FDFDGRXVEI ARKNAREVGL EDVVKLKQXR LQDFKTNKIN DATA SEQUENCE GVLISNPPYG ERLLDDKAVD ILYNEXGETF APLKTWSQFI LTNDTDFEQK DATA SEQUENCE FGRKADKKRK LYNGSLKVDL YQFYGQRVK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.230 176.600 -0.617 0.000 0.988 2 K CA 0.000 55.815 56.287 -0.787 0.000 0.838 2 K CB 0.000 31.872 32.500 -1.047 0.000 1.064 3 K N 0.240 120.292 120.400 -0.580 0.000 2.387 3 K HA 0.237 4.557 4.320 -0.001 0.000 0.197 3 K C -0.375 175.958 176.600 -0.445 0.000 1.127 3 K CA 0.329 56.409 56.287 -0.345 0.000 0.950 3 K CB 1.073 33.470 32.500 -0.171 0.000 1.017 3 K HN 0.557 nan 8.250 nan 0.000 0.519 4 T N 1.168 115.367 114.554 -0.591 0.000 2.807 4 T HA 0.502 4.852 4.350 -0.001 0.000 0.279 4 T C -0.876 173.465 174.700 -0.599 0.000 0.993 4 T CA -0.502 61.344 62.100 -0.424 0.000 0.970 4 T CB 0.836 69.582 68.868 -0.202 0.000 0.950 4 T HN -0.142 nan 8.240 nan 0.000 0.441 5 F N 1.635 121.586 119.950 0.001 0.000 2.520 5 F HA 0.445 4.972 4.527 -0.001 0.000 0.322 5 F C 0.592 176.349 175.800 -0.071 0.000 1.103 5 F CA -1.153 56.851 58.000 0.005 0.000 0.926 5 F CB 1.351 40.375 39.000 0.041 0.000 1.154 5 F HN 0.432 nan 8.300 nan 0.000 0.453 6 N N 3.215 121.970 118.700 0.093 0.000 2.434 6 N HA 0.622 5.361 4.740 -0.001 0.000 0.272 6 N C -1.286 174.161 175.510 -0.104 0.000 1.040 6 N CA -0.327 52.705 53.050 -0.030 0.000 0.956 6 N CB 0.994 39.466 38.487 -0.025 0.000 1.108 6 N HN 0.392 nan 8.380 nan 0.000 0.481 7 L N 1.582 122.606 121.223 -0.332 0.000 2.354 7 L HA 0.733 5.073 4.340 -0.001 0.000 0.264 7 L C -0.897 175.687 176.870 -0.476 0.000 1.008 7 L CA -1.201 53.304 54.840 -0.558 0.000 0.819 7 L CB 2.063 43.379 42.059 -1.238 0.000 1.339 7 L HN 0.212 nan 8.230 nan 0.000 0.420 8 V N 1.164 120.950 119.914 -0.214 0.000 2.686 8 V HA 0.848 4.967 4.120 -0.001 0.000 0.306 8 V C -0.850 175.361 176.094 0.195 0.000 1.065 8 V CA -0.251 62.074 62.300 0.042 0.000 0.894 8 V CB 1.896 33.737 31.823 0.030 0.000 1.004 8 V HN 0.829 nan 8.190 nan 0.000 0.424 9 A N 4.496 127.517 122.820 0.335 0.000 2.260 9 A HA 0.769 5.088 4.320 -0.001 0.000 0.314 9 A C 0.304 177.965 177.584 0.128 0.000 1.257 9 A CA 0.046 52.218 52.037 0.225 0.000 0.871 9 A CB 0.700 19.811 19.000 0.184 0.000 1.166 9 A HN 1.359 nan 8.150 nan 0.000 0.522 10 T N -0.060 114.550 114.554 0.094 0.000 2.909 10 T HA 0.738 5.088 4.350 -0.001 0.000 0.289 10 T C -0.041 174.701 174.700 0.070 0.000 1.005 10 T CA 0.085 62.229 62.100 0.072 0.000 1.084 10 T CB 1.461 70.367 68.868 0.064 0.000 0.975 10 T HN 1.865 nan 8.240 nan 0.000 0.509 11 A N 1.180 124.035 122.820 0.059 0.000 2.604 11 A HA 0.828 5.148 4.320 -0.001 0.000 0.295 11 A C -0.064 177.548 177.584 0.047 0.000 1.067 11 A CA -0.760 51.312 52.037 0.058 0.000 0.683 11 A CB 0.919 19.949 19.000 0.050 0.000 1.281 11 A HN 1.511 nan 8.150 nan 0.000 0.407 12 A N 0.700 123.552 122.820 0.053 0.000 2.466 12 A HA 0.584 4.904 4.320 -0.001 0.000 0.238 12 A C 0.896 178.506 177.584 0.044 0.000 1.074 12 A CA 0.373 52.436 52.037 0.043 0.000 0.774 12 A CB -0.181 18.856 19.000 0.063 0.000 1.015 12 A HN 2.464 nan 8.150 nan 0.000 0.498 13 A N 0.668 123.493 122.820 0.009 0.000 2.524 13 A HA 0.486 4.805 4.320 -0.001 0.000 0.250 13 A C 1.552 179.237 177.584 0.168 0.000 1.078 13 A CA 0.840 52.891 52.037 0.025 0.000 0.761 13 A CB -0.821 18.073 19.000 -0.177 0.000 1.012 13 A HN 2.727 nan 8.150 nan 0.000 0.500 14 G N 1.242 110.112 108.800 0.117 0.000 2.218 14 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 14 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 14 G C 0.585 175.523 174.900 0.064 0.000 0.994 14 G CA 0.520 45.683 45.100 0.105 0.000 0.637 14 G HN 1.802 nan 8.290 nan 0.000 0.505 15 I N -2.189 118.417 120.570 0.060 0.000 4.147 15 I HA 0.530 4.700 4.170 -0.001 0.000 0.329 15 I C 1.402 177.540 176.117 0.034 0.000 1.424 15 I CA 0.315 61.640 61.300 0.043 0.000 1.127 15 I CB 0.302 38.329 38.000 0.045 0.000 1.128 15 I HN -0.006 nan 8.210 nan 0.000 0.417 16 E N 2.677 122.898 120.200 0.034 0.000 2.097 16 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 16 E C 2.409 179.020 176.600 0.018 0.000 1.000 16 E CA 2.035 58.452 56.400 0.027 0.000 0.804 16 E CB -0.227 29.490 29.700 0.028 0.000 0.740 16 E HN 0.679 nan 8.360 nan 0.000 0.454 17 A N 0.550 123.380 122.820 0.018 0.000 1.972 17 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 17 A C 2.440 180.026 177.584 0.004 0.000 1.169 17 A CA 1.343 53.386 52.037 0.010 0.000 0.635 17 A CB -0.583 18.425 19.000 0.013 0.000 0.810 17 A HN 0.158 nan 8.150 nan 0.000 0.446 18 V N -0.528 119.391 119.914 0.008 0.000 2.307 18 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 18 V C 2.546 178.636 176.094 -0.006 0.000 1.045 18 V CA 1.840 64.142 62.300 0.003 0.000 1.024 18 V CB -0.830 31.001 31.823 0.012 0.000 0.651 18 V HN 0.365 nan 8.190 nan 0.000 0.449 19 V N 1.219 121.130 119.914 -0.004 0.000 2.332 19 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 19 V C 2.685 178.746 176.094 -0.056 0.000 1.055 19 V CA 2.286 64.572 62.300 -0.024 0.000 1.038 19 V CB -1.552 30.266 31.823 -0.008 0.000 0.651 19 V HN 0.610 nan 8.190 nan 0.000 0.450 20 G N -0.375 108.402 108.800 -0.038 0.000 2.476 20 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.218 20 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.218 20 G C 1.649 176.514 174.900 -0.058 0.000 1.164 20 G CA 1.275 46.346 45.100 -0.048 0.000 0.768 20 G HN 0.517 nan 8.290 nan 0.000 0.560 21 K N 0.416 120.793 120.400 -0.040 0.000 2.057 21 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 21 K C 2.392 178.959 176.600 -0.054 0.000 1.050 21 K CA 1.376 57.640 56.287 -0.039 0.000 0.935 21 K CB -0.195 32.292 32.500 -0.023 0.000 0.715 21 K HN 0.401 nan 8.250 nan 0.000 0.439 22 E N 0.651 120.818 120.200 -0.054 0.000 2.085 22 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 22 E C 2.123 178.661 176.600 -0.104 0.000 0.994 22 E CA 1.347 57.711 56.400 -0.061 0.000 0.801 22 E CB -0.101 29.578 29.700 -0.035 0.000 0.743 22 E HN 0.327 nan 8.360 nan 0.000 0.453 23 L N 0.401 121.535 121.223 -0.148 0.000 2.046 23 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 23 L C 2.641 179.416 176.870 -0.159 0.000 1.077 23 L CA 1.070 55.774 54.840 -0.227 0.000 0.747 23 L CB -0.297 41.549 42.059 -0.355 0.000 0.896 23 L HN 0.059 nan 8.230 nan 0.000 0.432 24 R N -0.086 120.347 120.500 -0.111 0.000 2.105 24 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 24 R C 1.930 178.181 176.300 -0.081 0.000 1.135 24 R CA 1.418 57.471 56.100 -0.078 0.000 0.967 24 R CB -0.374 29.894 30.300 -0.054 0.000 0.861 24 R HN 0.402 nan 8.270 nan 0.000 0.442 25 N N 0.599 119.244 118.700 -0.091 0.000 2.381 25 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 25 N C 1.368 176.795 175.510 -0.138 0.000 1.025 25 N CA 0.862 53.849 53.050 -0.105 0.000 0.888 25 N CB 0.018 38.443 38.487 -0.104 0.000 0.965 25 N HN 0.232 nan 8.380 nan 0.000 0.438 26 L N -1.030 120.109 121.223 -0.140 0.000 2.591 26 L HA 0.216 4.555 4.340 -0.001 0.000 0.228 26 L C 0.938 177.749 176.870 -0.099 0.000 1.133 26 L CA 0.124 54.876 54.840 -0.147 0.000 0.880 26 L CB -0.118 41.857 42.059 -0.140 0.000 1.033 26 L HN 0.192 nan 8.230 nan 0.000 0.450 27 G N 0.723 109.474 108.800 -0.082 0.000 2.130 27 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 27 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 27 G C -0.185 174.698 174.900 -0.028 0.000 0.999 27 G CA -0.405 44.666 45.100 -0.049 0.000 0.686 27 G HN 0.192 nan 8.290 nan 0.000 0.515 28 L N 1.370 122.566 121.223 -0.045 0.000 2.325 28 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 28 L C -0.308 176.553 176.870 -0.015 0.000 1.004 28 L CA -1.198 53.631 54.840 -0.019 0.000 0.823 28 L CB 1.312 43.327 42.059 -0.074 0.000 1.236 28 L HN -0.001 nan 8.230 nan 0.000 0.415 29 D N 2.150 122.566 120.400 0.026 0.000 2.399 29 D HA 0.320 4.959 4.640 -0.001 0.000 0.241 29 D C -0.152 176.184 176.300 0.060 0.000 1.133 29 D CA 0.104 54.123 54.000 0.032 0.000 0.890 29 D CB 1.357 42.181 40.800 0.042 0.000 1.201 29 D HN 0.600 nan 8.370 nan 0.000 0.432 30 C N -0.101 119.227 119.300 0.047 0.000 3.288 30 C HA 0.647 5.106 4.460 -0.001 0.000 0.318 30 C C -1.480 173.547 174.990 0.061 0.000 1.356 30 C CA -0.932 58.133 59.018 0.079 0.000 1.359 30 C CB 1.156 28.916 27.740 0.033 0.000 1.688 30 C HN 0.438 nan 8.230 nan 0.000 0.467 31 Q N 1.270 121.117 119.800 0.079 0.000 2.357 31 Q HA 0.613 4.953 4.340 -0.001 0.000 0.266 31 Q C -0.618 175.414 176.000 0.053 0.000 1.021 31 Q CA -0.317 55.519 55.803 0.055 0.000 0.784 31 Q CB 1.843 30.611 28.738 0.051 0.000 1.243 31 Q HN 0.669 nan 8.270 nan 0.000 0.465 32 V N 3.292 123.228 119.914 0.037 0.000 2.455 32 V HA 0.218 4.338 4.120 -0.001 0.000 0.273 32 V C 0.312 176.423 176.094 0.029 0.000 1.045 32 V CA 0.002 62.322 62.300 0.033 0.000 0.976 32 V CB 0.522 32.358 31.823 0.023 0.000 0.993 32 V HN 0.719 nan 8.190 nan 0.000 0.475 33 E N 2.899 123.117 120.200 0.031 0.000 2.447 33 E HA 0.334 4.684 4.350 -0.001 0.000 0.251 33 E C -0.633 175.978 176.600 0.018 0.000 0.910 33 E CA -1.190 55.224 56.400 0.022 0.000 0.841 33 E CB 1.019 30.732 29.700 0.021 0.000 1.403 33 E HN 0.575 nan 8.360 nan 0.000 0.400 34 N N 0.147 118.853 118.700 0.009 0.000 2.416 34 N HA 0.109 4.849 4.740 -0.001 0.000 0.265 34 N C 0.482 175.991 175.510 -0.002 0.000 1.195 34 N CA 1.329 54.379 53.050 -0.000 0.000 0.943 34 N CB 0.222 38.702 38.487 -0.011 0.000 1.115 34 N HN 0.734 nan 8.380 nan 0.000 0.481 35 G N 3.050 111.850 108.800 -0.000 0.000 2.162 35 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 35 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 35 G C -0.361 174.553 174.900 0.024 0.000 0.976 35 G CA 0.745 45.847 45.100 0.003 0.000 0.655 35 G HN 0.906 nan 8.290 nan 0.000 0.533 36 R N -1.941 118.578 120.500 0.032 0.000 2.634 36 R HA 0.674 5.014 4.340 -0.001 0.000 0.263 36 R C -1.375 174.963 176.300 0.064 0.000 1.060 36 R CA -1.081 55.050 56.100 0.051 0.000 0.898 36 R CB 1.683 32.009 30.300 0.044 0.000 1.253 36 R HN 0.359 nan 8.270 nan 0.000 0.461 37 V N 2.963 122.936 119.914 0.098 0.000 2.531 37 V HA 0.423 4.543 4.120 -0.001 0.000 0.301 37 V C -0.726 175.501 176.094 0.221 0.000 1.034 37 V CA -0.881 61.492 62.300 0.121 0.000 0.865 37 V CB 1.564 33.438 31.823 0.085 0.000 0.995 37 V HN 0.501 nan 8.190 nan 0.000 0.424 38 L N 6.316 127.651 121.223 0.187 0.000 2.312 38 L HA 0.746 5.086 4.340 -0.001 0.000 0.281 38 L C -0.248 176.817 176.870 0.325 0.000 1.070 38 L CA 0.354 55.307 54.840 0.189 0.000 0.805 38 L CB 0.783 42.892 42.059 0.083 0.000 1.174 38 L HN 0.724 nan 8.230 nan 0.000 0.434 39 F N -0.555 119.408 119.950 0.022 0.000 2.923 39 F HA 0.839 5.366 4.527 -0.000 0.000 0.323 39 F C -0.932 174.893 175.800 0.042 0.000 1.189 39 F CA -1.285 56.730 58.000 0.025 0.000 0.930 39 F CB 1.635 40.646 39.000 0.017 0.000 1.414 39 F HN 0.150 nan 8.300 nan 0.000 0.496 40 K N -0.237 120.228 120.400 0.109 0.000 2.480 40 K HA 0.850 5.169 4.320 -0.001 0.000 0.258 40 K C -0.874 175.800 176.600 0.124 0.000 0.990 40 K CA -0.970 55.328 56.287 0.018 0.000 0.857 40 K CB 2.490 35.016 32.500 0.042 0.000 1.384 40 K HN 1.147 nan 8.250 nan 0.000 0.446 41 G N 0.477 109.354 108.800 0.128 0.000 2.320 41 G HA2 0.168 4.127 3.960 -0.001 0.000 0.296 41 G HA3 0.168 4.127 3.960 -0.001 0.000 0.296 41 G C -1.831 173.234 174.900 0.275 0.000 1.306 41 G CA -0.857 44.355 45.100 0.187 0.000 0.836 41 G HN 0.641 nan 8.290 nan 0.000 0.517 42 N N -1.174 117.681 118.700 0.259 0.000 2.604 42 N HA 0.524 5.264 4.740 -0.001 0.000 0.297 42 N C 1.274 177.005 175.510 0.367 0.000 1.266 42 N CA -0.596 52.666 53.050 0.353 0.000 0.961 42 N CB 0.793 39.406 38.487 0.209 0.000 1.166 42 N HN 0.506 nan 8.380 nan 0.000 0.601 43 I N -0.295 120.527 120.570 0.420 0.000 2.264 43 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 43 I C 2.110 178.252 176.117 0.042 0.000 1.111 43 I CA 1.565 62.980 61.300 0.192 0.000 1.382 43 I CB -0.459 37.751 38.000 0.349 0.000 1.060 43 I HN 0.824 nan 8.210 nan 0.000 0.418 44 E N -0.565 119.699 120.200 0.107 0.000 2.110 44 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 44 E C 1.988 178.610 176.600 0.036 0.000 0.988 44 E CA 1.883 58.327 56.400 0.074 0.000 0.804 44 E CB -0.164 29.595 29.700 0.098 0.000 0.745 44 E HN 0.536 nan 8.360 nan 0.000 0.458 45 T N 0.993 115.584 114.554 0.061 0.000 2.720 45 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 45 T C 1.821 176.513 174.700 -0.013 0.000 1.037 45 T CA 1.548 63.693 62.100 0.074 0.000 1.144 45 T CB -0.252 68.713 68.868 0.163 0.000 0.864 45 T HN 0.206 nan 8.240 nan 0.000 0.444 46 I N 1.233 121.698 120.570 -0.174 0.000 2.286 46 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 46 I C 2.841 178.557 176.117 -0.667 0.000 1.115 46 I CA 1.153 62.179 61.300 -0.456 0.000 1.392 46 I CB -0.412 37.166 38.000 -0.703 0.000 1.065 46 I HN 0.212 nan 8.210 nan 0.000 0.418 47 A N 0.613 123.128 122.820 -0.509 0.000 1.872 47 A HA -0.170 4.150 4.320 -0.001 0.000 0.214 47 A C 2.322 179.851 177.584 -0.091 0.000 1.187 47 A CA 1.383 53.264 52.037 -0.260 0.000 0.614 47 A CB -0.356 18.692 19.000 0.080 0.000 0.826 47 A HN 0.280 nan 8.150 nan 0.000 0.442 48 K N 0.365 120.770 120.400 0.008 0.000 2.097 48 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 48 K C 2.433 179.121 176.600 0.146 0.000 1.050 48 K CA 1.511 57.904 56.287 0.177 0.000 0.938 48 K CB -0.172 32.428 32.500 0.167 0.000 0.718 48 K HN 0.655 nan 8.250 nan 0.000 0.442 49 S N 1.188 116.889 115.700 0.003 0.000 2.371 49 S HA -0.090 4.380 4.470 -0.001 0.000 0.224 49 S C 1.783 176.314 174.600 -0.116 0.000 1.029 49 S CA 0.813 58.998 58.200 -0.025 0.000 0.978 49 S CB -0.287 62.916 63.200 0.006 0.000 0.833 49 S HN 0.203 nan 8.310 nan 0.000 0.466 50 N N 1.495 120.006 118.700 -0.315 0.000 2.120 50 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 50 N C 1.704 176.868 175.510 -0.577 0.000 1.024 50 N CA 1.407 54.071 53.050 -0.644 0.000 0.852 50 N CB -0.549 37.192 38.487 -1.244 0.000 1.003 50 N HN 0.343 nan 8.380 nan 0.000 0.424 51 L N -0.610 120.396 121.223 -0.361 0.000 2.093 51 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 51 L C 1.578 178.290 176.870 -0.263 0.000 1.085 51 L CA 1.577 56.295 54.840 -0.202 0.000 0.755 51 L CB -0.446 41.493 42.059 -0.201 0.000 0.904 51 L HN 0.204 nan 8.230 nan 0.000 0.435 52 W N -1.271 120.019 121.300 -0.017 0.000 2.808 52 W HA 0.259 4.919 4.660 -0.001 0.000 0.266 52 W C 0.437 176.948 176.519 -0.012 0.000 1.247 52 W CA -0.556 56.788 57.345 -0.002 0.000 1.440 52 W CB 0.170 29.616 29.460 -0.024 0.000 1.040 52 W HN -0.220 nan 8.180 nan 0.000 0.606 53 L N 2.196 123.515 121.223 0.160 0.000 2.433 53 L HA 0.140 4.480 4.340 -0.001 0.000 0.275 53 L C 1.292 178.216 176.870 0.090 0.000 1.128 53 L CA 0.190 55.086 54.840 0.094 0.000 0.875 53 L CB 0.656 42.728 42.059 0.022 0.000 1.171 53 L HN 0.047 nan 8.230 nan 0.000 0.463 54 R N 1.029 121.587 120.500 0.096 0.000 2.240 54 R HA -0.042 4.298 4.340 -0.001 0.000 0.203 54 R C 1.678 178.021 176.300 0.073 0.000 1.011 54 R CA 1.047 57.199 56.100 0.088 0.000 1.007 54 R CB 0.116 30.468 30.300 0.086 0.000 0.911 54 R HN 0.760 nan 8.270 nan 0.000 0.468 55 S N -0.775 114.961 115.700 0.060 0.000 2.540 55 S HA 0.320 4.790 4.470 -0.001 0.000 0.222 55 S C 0.686 175.323 174.600 0.062 0.000 1.008 55 S CA -0.410 57.822 58.200 0.054 0.000 0.939 55 S CB 0.716 63.939 63.200 0.038 0.000 0.865 55 S HN 0.191 nan 8.310 nan 0.000 0.499 56 A N 1.535 124.390 122.820 0.059 0.000 2.271 56 A HA 0.592 4.912 4.320 -0.001 0.000 0.288 56 A C 0.490 178.128 177.584 0.090 0.000 1.094 56 A CA -0.313 51.762 52.037 0.065 0.000 0.828 56 A CB 0.445 19.472 19.000 0.045 0.000 1.091 56 A HN 0.222 nan 8.150 nan 0.000 0.493 57 D N -0.184 120.273 120.400 0.095 0.000 2.269 57 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 57 D C 0.411 176.740 176.300 0.048 0.000 0.962 57 D CA 1.072 55.136 54.000 0.107 0.000 0.884 57 D CB 0.214 41.090 40.800 0.127 0.000 1.023 57 D HN 0.515 nan 8.370 nan 0.000 0.484 58 R N -0.055 120.476 120.500 0.052 0.000 2.680 58 R HA 0.433 4.773 4.340 -0.001 0.000 0.269 58 R C -1.139 175.192 176.300 0.052 0.000 1.026 58 R CA -0.696 55.428 56.100 0.039 0.000 0.889 58 R CB 2.366 32.690 30.300 0.040 0.000 1.241 58 R HN -0.112 nan 8.270 nan 0.000 0.463 59 I N 2.409 122.998 120.570 0.031 0.000 2.354 59 I HA 0.416 4.586 4.170 -0.001 0.000 0.292 59 I C -0.265 175.863 176.117 0.018 0.000 0.989 59 I CA -0.568 60.754 61.300 0.037 0.000 1.188 59 I CB 1.368 39.363 38.000 -0.008 0.000 1.342 59 I HN 0.445 nan 8.210 nan 0.000 0.457 60 K N 6.060 126.471 120.400 0.019 0.000 2.426 60 K HA 0.653 4.973 4.320 -0.001 0.000 0.251 60 K C -0.890 175.709 176.600 -0.003 0.000 0.941 60 K CA -0.814 55.494 56.287 0.034 0.000 0.808 60 K CB 3.048 35.578 32.500 0.050 0.000 1.265 60 K HN 0.385 nan 8.250 nan 0.000 0.432 61 I N 2.203 122.802 120.570 0.048 0.000 2.371 61 I HA 0.091 4.261 4.170 -0.001 0.000 0.290 61 I C -0.187 175.926 176.117 -0.006 0.000 1.028 61 I CA -0.893 60.433 61.300 0.043 0.000 1.345 61 I CB 1.282 39.366 38.000 0.140 0.000 1.407 61 I HN 0.195 nan 8.210 nan 0.000 0.501 62 V N 7.991 127.892 119.914 -0.022 0.000 2.389 62 V HA 0.030 4.150 4.120 -0.001 0.000 0.264 62 V C 1.008 177.049 176.094 -0.089 0.000 1.049 62 V CA -0.180 62.091 62.300 -0.049 0.000 0.932 62 V CB 1.048 32.845 31.823 -0.042 0.000 1.011 62 V HN 0.651 nan 8.190 nan 0.000 0.475 63 V N 4.073 123.874 119.914 -0.188 0.000 2.488 63 V HA 0.325 4.444 4.120 -0.001 0.000 0.246 63 V C 1.165 177.127 176.094 -0.222 0.000 1.046 63 V CA 1.559 63.649 62.300 -0.351 0.000 1.053 63 V CB -0.468 30.929 31.823 -0.711 0.000 0.679 63 V HN 1.022 nan 8.190 nan 0.000 0.458 64 G N -0.691 108.035 108.800 -0.124 0.000 2.355 64 G HA2 0.516 4.476 3.960 -0.001 0.000 0.296 64 G HA3 0.516 4.476 3.960 -0.001 0.000 0.296 64 G C -1.799 173.112 174.900 0.019 0.000 1.507 64 G CA -0.695 44.385 45.100 -0.033 0.000 0.823 64 G HN 0.186 nan 8.290 nan 0.000 0.569 65 E N -0.786 119.446 120.200 0.052 0.000 2.314 65 E HA 0.732 5.082 4.350 -0.001 0.000 0.272 65 E C -1.310 175.329 176.600 0.065 0.000 0.884 65 E CA -0.841 55.519 56.400 -0.068 0.000 0.753 65 E CB 2.733 32.386 29.700 -0.079 0.000 1.213 65 E HN 0.748 nan 8.360 nan 0.000 0.432 66 F N -1.327 118.617 119.950 -0.010 0.000 2.719 66 F HA 0.565 5.092 4.527 -0.000 0.000 0.309 66 F C -3.169 172.633 175.800 0.003 0.000 1.138 66 F CA -2.773 55.224 58.000 -0.004 0.000 0.943 66 F CB 0.361 39.361 39.000 -0.001 0.000 1.304 66 F HN 0.123 nan 8.300 nan 0.000 0.445 67 P HA 0.541 nan 4.420 nan 0.000 0.275 67 P C -1.216 176.211 177.300 0.212 0.000 1.228 67 P CA -0.236 62.929 63.100 0.109 0.000 0.786 67 P CB 1.448 33.201 31.700 0.087 0.000 0.927 68 A N 1.645 124.528 122.820 0.105 0.000 2.550 68 A HA 0.590 4.910 4.320 -0.001 0.000 0.282 68 A C 0.635 178.230 177.584 0.019 0.000 1.071 68 A CA -0.459 51.654 52.037 0.127 0.000 0.838 68 A CB 0.553 19.689 19.000 0.226 0.000 1.361 68 A HN 0.384 nan 8.150 nan 0.000 0.408 69 R N 0.888 121.388 120.500 0.000 0.000 2.279 69 R HA 0.510 4.850 4.340 -0.001 0.000 0.195 69 R C 0.996 177.227 176.300 -0.115 0.000 0.905 69 R CA 1.772 57.842 56.100 -0.051 0.000 1.044 69 R CB -0.416 29.869 30.300 -0.024 0.000 1.056 69 R HN 1.567 nan 8.270 nan 0.000 0.535 70 T N -4.542 109.958 114.554 -0.090 0.000 2.916 70 T HA 0.565 4.915 4.350 -0.001 0.000 0.292 70 T C 0.389 175.034 174.700 -0.091 0.000 1.064 70 T CA -0.617 61.403 62.100 -0.132 0.000 1.011 70 T CB 1.252 70.107 68.868 -0.022 0.000 1.152 70 T HN -0.029 nan 8.240 nan 0.000 0.510 71 F N 0.370 120.354 119.950 0.057 0.000 2.269 71 F HA 0.114 4.640 4.527 -0.001 0.000 0.301 71 F C 2.470 178.338 175.800 0.113 0.000 1.082 71 F CA 1.032 59.080 58.000 0.080 0.000 1.360 71 F CB -0.563 38.467 39.000 0.050 0.000 1.041 71 F HN 0.674 nan 8.300 nan 0.000 0.512 72 E N 0.543 120.881 120.200 0.230 0.000 2.107 72 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 72 E C 1.937 178.642 176.600 0.175 0.000 0.982 72 E CA 1.291 57.787 56.400 0.160 0.000 0.809 72 E CB -0.192 29.547 29.700 0.064 0.000 0.756 72 E HN 0.421 nan 8.360 nan 0.000 0.459 73 E N -0.298 119.985 120.200 0.138 0.000 2.110 73 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 73 E C 1.977 178.693 176.600 0.193 0.000 0.988 73 E CA 0.914 57.392 56.400 0.130 0.000 0.804 73 E CB -0.139 29.625 29.700 0.107 0.000 0.745 73 E HN 0.197 nan 8.360 nan 0.000 0.458 74 L N 0.376 121.755 121.223 0.260 0.000 2.046 74 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 74 L C 2.053 179.096 176.870 0.289 0.000 1.077 74 L CA 1.540 56.596 54.840 0.361 0.000 0.747 74 L CB -0.494 41.781 42.059 0.360 0.000 0.896 74 L HN 0.072 nan 8.230 nan 0.000 0.432 75 F N -0.322 119.717 119.950 0.149 0.000 2.102 75 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 75 F C 2.453 178.282 175.800 0.049 0.000 1.105 75 F CA 1.706 59.768 58.000 0.103 0.000 1.239 75 F CB -0.148 38.892 39.000 0.066 0.000 0.991 75 F HN 0.155 nan 8.300 nan 0.000 0.474 76 Q N 0.297 120.250 119.800 0.255 0.000 2.119 76 Q HA -0.076 4.263 4.340 -0.001 0.000 0.201 76 Q C 2.513 178.431 176.000 -0.137 0.000 0.972 76 Q CA 1.321 57.188 55.803 0.106 0.000 0.847 76 Q CB -1.253 27.529 28.738 0.074 0.000 0.903 76 Q HN 0.582 nan 8.270 nan 0.000 0.433 77 G N 0.267 108.834 108.800 -0.387 0.000 2.421 77 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 77 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 77 G C 1.622 175.901 174.900 -1.036 0.000 1.171 77 G CA 0.912 45.264 45.100 -1.247 0.000 0.775 77 G HN 0.260 nan 8.290 nan 0.000 0.543 78 V N -0.162 119.497 119.914 -0.425 0.000 2.307 78 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 78 V C 2.271 178.417 176.094 0.085 0.000 1.045 78 V CA 1.679 63.999 62.300 0.033 0.000 1.024 78 V CB -0.744 31.166 31.823 0.145 0.000 0.651 78 V HN 0.468 nan 8.190 nan 0.000 0.449 79 Y N 1.593 121.759 120.300 -0.223 0.000 2.151 79 Y HA -0.308 4.242 4.550 -0.001 0.000 0.284 79 Y C 2.357 178.200 175.900 -0.095 0.000 1.166 79 Y CA 1.730 59.719 58.100 -0.185 0.000 1.163 79 Y CB -0.408 37.900 38.460 -0.254 0.000 0.974 79 Y HN 0.174 nan 8.280 nan 0.000 0.511 80 A N 0.371 123.156 122.820 -0.057 0.000 2.067 80 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 80 A C 1.155 178.597 177.584 -0.236 0.000 1.158 80 A CA 0.474 52.428 52.037 -0.138 0.000 0.661 80 A CB -1.033 17.881 19.000 -0.143 0.000 0.801 80 A HN 0.394 nan 8.150 nan 0.000 0.452 81 L N 0.839 121.894 121.223 -0.280 0.000 2.482 81 L HA 0.057 4.396 4.340 -0.001 0.000 0.273 81 L C 0.323 176.861 176.870 -0.555 0.000 1.228 81 L CA -0.295 54.265 54.840 -0.466 0.000 0.827 81 L CB 0.227 41.849 42.059 -0.730 0.000 1.099 81 L HN 0.423 nan 8.230 nan 0.000 0.494 82 D N -0.078 120.014 120.400 -0.514 0.000 2.994 82 D HA -0.031 4.608 4.640 -0.001 0.000 0.240 82 D C 0.807 176.891 176.300 -0.361 0.000 1.195 82 D CA -0.326 53.434 54.000 -0.399 0.000 0.957 82 D CB -0.209 40.398 40.800 -0.321 0.000 1.105 82 D HN 0.487 nan 8.370 nan 0.000 0.477 83 W N 1.601 122.761 121.300 -0.233 0.000 2.364 83 W HA -0.193 4.466 4.660 -0.001 0.000 0.281 83 W C 2.367 178.666 176.519 -0.366 0.000 1.219 83 W CA 0.824 58.032 57.345 -0.229 0.000 1.220 83 W CB -0.012 29.235 29.460 -0.355 0.000 1.127 83 W HN 0.234 nan 8.180 nan 0.000 0.556 84 E N 0.742 120.700 120.200 -0.404 0.000 2.267 84 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 84 E C 0.855 177.090 176.600 -0.608 0.000 0.998 84 E CA 1.579 57.507 56.400 -0.787 0.000 0.830 84 E CB -1.233 27.485 29.700 -1.637 0.000 0.751 84 E HN 0.522 nan 8.360 nan 0.000 0.491 85 N N -1.045 117.319 118.700 -0.562 0.000 2.461 85 N HA 0.023 4.762 4.740 -0.001 0.000 0.188 85 N C 0.446 175.398 175.510 -0.930 0.000 1.134 85 N CA 0.410 53.013 53.050 -0.744 0.000 0.878 85 N CB 0.109 38.083 38.487 -0.855 0.000 0.972 85 N HN 0.208 nan 8.380 nan 0.000 0.456 86 Y N -0.402 119.654 120.300 -0.407 0.000 2.652 86 Y HA 0.333 4.882 4.550 -0.001 0.000 0.274 86 Y C 0.092 175.738 175.900 -0.423 0.000 1.148 86 Y CA -0.341 57.560 58.100 -0.331 0.000 1.219 86 Y CB 0.736 39.123 38.460 -0.122 0.000 1.337 86 Y HN -0.150 nan 8.280 nan 0.000 0.490 87 L N 3.955 125.015 121.223 -0.272 0.000 2.277 87 L HA 0.436 4.776 4.340 -0.001 0.000 0.284 87 L C -2.635 174.142 176.870 -0.156 0.000 1.028 87 L CA -2.013 52.540 54.840 -0.477 0.000 0.835 87 L CB 0.796 42.559 42.059 -0.493 0.000 1.215 87 L HN -0.164 nan 8.230 nan 0.000 0.425 88 P HA 0.073 nan 4.420 nan 0.000 0.274 88 P C -0.434 176.904 177.300 0.063 0.000 1.237 88 P CA -0.691 62.487 63.100 0.131 0.000 0.793 88 P CB 0.761 32.584 31.700 0.206 0.000 0.977 89 L N 1.580 122.690 121.223 -0.188 0.000 2.513 89 L HA 0.339 4.679 4.340 -0.001 0.000 0.272 89 L C 1.345 178.128 176.870 -0.144 0.000 1.187 89 L CA 1.873 56.418 54.840 -0.492 0.000 0.895 89 L CB -0.960 40.431 42.059 -1.112 0.000 1.147 89 L HN 0.812 nan 8.230 nan 0.000 0.483 90 G N 2.369 111.153 108.800 -0.027 0.000 2.176 90 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.232 90 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.232 90 G C 0.447 175.424 174.900 0.128 0.000 0.986 90 G CA 0.052 45.180 45.100 0.046 0.000 0.643 90 G HN 1.209 nan 8.290 nan 0.000 0.522 91 C N 0.408 119.818 119.300 0.183 0.000 2.595 91 C HA 0.774 5.233 4.460 -0.001 0.000 0.384 91 C C 0.674 175.871 174.990 0.345 0.000 1.289 91 C CA -0.892 58.298 59.018 0.288 0.000 2.372 91 C CB 0.615 28.547 27.740 0.319 0.000 2.593 91 C HN 0.563 nan 8.230 nan 0.000 0.639 92 Q N 1.267 121.263 119.800 0.327 0.000 2.267 92 Q HA 0.503 4.843 4.340 -0.001 0.000 0.255 92 Q C -0.820 175.397 176.000 0.361 0.000 0.923 92 Q CA 0.055 55.987 55.803 0.215 0.000 0.925 92 Q CB 0.912 29.725 28.738 0.125 0.000 1.195 92 Q HN 0.825 nan 8.270 nan 0.000 0.417 93 F N -0.098 119.897 119.950 0.075 0.000 2.710 93 F HA 0.455 4.982 4.527 -0.001 0.000 0.345 93 F C -2.620 173.182 175.800 0.004 0.000 1.362 93 F CA -2.746 55.284 58.000 0.049 0.000 1.175 93 F CB 0.455 39.414 39.000 -0.069 0.000 1.561 93 F HN 0.248 nan 8.300 nan 0.000 0.593 94 P HA 0.088 nan 4.420 nan 0.000 0.269 94 P C -0.383 176.931 177.300 0.024 0.000 1.209 94 P CA -0.028 63.041 63.100 -0.051 0.000 0.776 94 P CB 2.504 34.198 31.700 -0.010 0.000 0.876 95 V N 2.301 122.215 119.914 0.001 0.000 2.398 95 V HA 0.611 4.730 4.120 -0.001 0.000 0.286 95 V C 0.625 176.741 176.094 0.036 0.000 1.026 95 V CA 0.559 62.881 62.300 0.036 0.000 0.868 95 V CB 0.050 31.889 31.823 0.026 0.000 0.982 95 V HN 1.160 nan 8.190 nan 0.000 0.443 96 A N 3.468 126.320 122.820 0.054 0.000 6.093 96 A HA 0.308 4.628 4.320 -0.001 0.000 0.212 96 A C 0.420 178.029 177.584 0.041 0.000 2.462 96 A CA 0.246 52.313 52.037 0.050 0.000 0.691 96 A CB -1.535 17.492 19.000 0.045 0.000 0.781 96 A HN 1.864 nan 8.150 nan 0.000 0.333 97 K N -0.464 119.959 120.400 0.037 0.000 2.336 97 K HA 0.717 5.036 4.320 -0.001 0.000 0.262 97 K C 0.696 177.324 176.600 0.046 0.000 0.992 97 K CA 1.302 57.612 56.287 0.038 0.000 0.927 97 K CB -0.398 32.123 32.500 0.035 0.000 0.956 97 K HN 2.497 nan 8.250 nan 0.000 0.495 98 A N 0.263 123.112 122.820 0.048 0.000 2.264 98 A HA 0.673 4.993 4.320 -0.001 0.000 0.304 98 A C -0.029 177.585 177.584 0.050 0.000 1.100 98 A CA -0.281 51.789 52.037 0.054 0.000 0.839 98 A CB 0.862 19.901 19.000 0.065 0.000 1.121 98 A HN 0.787 nan 8.150 nan 0.000 0.496 99 K N -0.178 120.249 120.400 0.046 0.000 2.464 99 K HA 0.679 4.999 4.320 -0.001 0.000 0.253 99 K C -1.143 175.479 176.600 0.036 0.000 0.933 99 K CA -0.017 56.294 56.287 0.039 0.000 0.801 99 K CB 1.755 34.273 32.500 0.030 0.000 1.271 99 K HN 1.448 nan 8.250 nan 0.000 0.430 100 S N 1.775 117.499 115.700 0.041 0.000 2.619 100 S HA 0.656 5.126 4.470 -0.001 0.000 0.280 100 S C -1.292 173.329 174.600 0.035 0.000 1.150 100 S CA -0.197 58.026 58.200 0.038 0.000 0.978 100 S CB 1.043 64.278 63.200 0.059 0.000 1.041 100 S HN 1.228 nan 8.310 nan 0.000 0.485 101 V N 2.319 122.244 119.914 0.019 0.000 2.577 101 V HA 0.688 4.807 4.120 -0.001 0.000 0.303 101 V C -0.114 175.985 176.094 0.009 0.000 1.042 101 V CA -0.945 61.364 62.300 0.014 0.000 0.872 101 V CB 1.247 33.073 31.823 0.005 0.000 0.998 101 V HN 1.015 nan 8.190 nan 0.000 0.423 102 K N 1.824 122.230 120.400 0.011 0.000 3.156 102 K HA -0.139 4.181 4.320 -0.001 0.000 0.266 102 K C 0.106 176.709 176.600 0.005 0.000 0.966 102 K CA 1.144 57.434 56.287 0.005 0.000 0.719 102 K CB -1.356 31.143 32.500 -0.001 0.000 1.333 102 K HN 0.918 nan 8.250 nan 0.000 0.468 103 S N -0.643 115.067 115.700 0.017 0.000 2.538 103 S HA 0.146 4.615 4.470 -0.001 0.000 0.288 103 S C 1.034 175.650 174.600 0.026 0.000 1.108 103 S CA -0.684 57.520 58.200 0.008 0.000 0.971 103 S CB 2.037 65.234 63.200 -0.005 0.000 1.041 103 S HN 0.276 nan 8.310 nan 0.000 0.483 104 K N 0.876 121.276 120.400 0.000 0.000 2.103 104 K HA -0.009 4.311 4.320 -0.001 0.000 0.207 104 K C 0.597 177.184 176.600 -0.022 0.000 1.048 104 K CA 0.731 57.024 56.287 0.010 0.000 0.930 104 K CB -0.852 31.633 32.500 -0.026 0.000 0.716 104 K HN 0.435 nan 8.250 nan 0.000 0.444 105 L N 3.124 124.266 121.223 -0.135 0.000 2.433 105 L HA 0.255 4.595 4.340 -0.001 0.000 0.284 105 L C 1.026 177.847 176.870 -0.081 0.000 1.120 105 L CA -0.085 54.591 54.840 -0.272 0.000 0.879 105 L CB -0.160 41.704 42.059 -0.325 0.000 1.232 105 L HN 0.646 nan 8.230 nan 0.000 0.454 106 H N -0.198 118.874 119.070 0.004 0.000 3.017 106 H HA 0.203 4.758 4.556 -0.000 0.000 0.255 106 H C 0.702 176.081 175.328 0.086 0.000 0.990 106 H CA -0.313 55.759 56.048 0.039 0.000 1.205 106 H CB 0.129 29.907 29.762 0.027 0.000 1.460 106 H HN 0.396 nan 8.280 nan 0.000 0.478 107 N N 2.189 120.741 118.700 -0.246 0.000 2.399 107 N HA -0.036 4.704 4.740 -0.001 0.000 0.259 107 N C 0.154 175.714 175.510 0.083 0.000 1.160 107 N CA 0.252 53.300 53.050 -0.003 0.000 0.946 107 N CB 0.734 39.194 38.487 -0.045 0.000 1.156 107 N HN 0.561 nan 8.380 nan 0.000 0.489 108 E N 3.428 123.682 120.200 0.091 0.000 2.072 108 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 108 E C -0.953 175.684 176.600 0.061 0.000 0.985 108 E CA 1.051 57.499 56.400 0.080 0.000 0.801 108 E CB -0.319 29.424 29.700 0.072 0.000 0.750 108 E HN 0.570 nan 8.360 nan 0.000 0.452 109 P HA -0.109 nan 4.420 nan 0.000 0.216 109 P C 1.097 178.393 177.300 -0.008 0.000 1.150 109 P CA 1.342 64.452 63.100 0.017 0.000 0.837 109 P CB 0.138 31.843 31.700 0.009 0.000 0.786 110 S N -1.108 114.577 115.700 -0.024 0.000 2.414 110 S HA -0.021 4.449 4.470 -0.001 0.000 0.227 110 S C 1.863 176.427 174.600 -0.059 0.000 1.022 110 S CA 0.761 58.871 58.200 -0.149 0.000 0.958 110 S CB -0.899 62.096 63.200 -0.341 0.000 0.797 110 S HN 0.115 nan 8.310 nan 0.000 0.493 111 I N 1.596 122.247 120.570 0.136 0.000 2.226 111 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 111 I C 2.791 178.983 176.117 0.124 0.000 1.100 111 I CA 1.229 62.662 61.300 0.221 0.000 1.374 111 I CB -0.292 37.823 38.000 0.192 0.000 1.057 111 I HN 0.334 nan 8.210 nan 0.000 0.413 112 Q N 0.751 120.595 119.800 0.074 0.000 2.050 112 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 112 Q C 2.243 178.261 176.000 0.030 0.000 0.980 112 Q CA 1.914 57.747 55.803 0.050 0.000 0.840 112 Q CB -0.262 28.496 28.738 0.033 0.000 0.898 112 Q HN 0.569 nan 8.270 nan 0.000 0.424 113 G N 1.011 109.815 108.800 0.006 0.000 2.404 113 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 113 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 113 G C 1.419 176.332 174.900 0.021 0.000 1.174 113 G CA 0.546 45.641 45.100 -0.009 0.000 0.780 113 G HN 0.284 nan 8.290 nan 0.000 0.537 114 I N 1.534 122.122 120.570 0.030 0.000 2.226 114 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 114 I C 2.897 179.088 176.117 0.124 0.000 1.100 114 I CA 1.501 62.876 61.300 0.126 0.000 1.374 114 I CB -1.418 36.684 38.000 0.170 0.000 1.057 114 I HN 0.117 nan 8.210 nan 0.000 0.413 115 T N 0.678 115.290 114.554 0.098 0.000 2.708 115 T HA -0.219 4.131 4.350 -0.001 0.000 0.266 115 T C 1.950 176.643 174.700 -0.013 0.000 1.037 115 T CA 1.820 63.958 62.100 0.062 0.000 1.146 115 T CB -0.157 68.769 68.868 0.096 0.000 0.865 115 T HN 0.114 nan 8.240 nan 0.000 0.435 116 K N 1.443 121.847 120.400 0.007 0.000 2.063 116 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 116 K C 2.116 178.734 176.600 0.030 0.000 1.048 116 K CA 1.488 57.776 56.287 0.003 0.000 0.928 116 K CB -0.126 32.358 32.500 -0.026 0.000 0.713 116 K HN 0.218 nan 8.250 nan 0.000 0.442 117 K N -0.409 120.026 120.400 0.059 0.000 2.097 117 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 117 K C 2.104 178.755 176.600 0.086 0.000 1.050 117 K CA 1.121 57.491 56.287 0.140 0.000 0.938 117 K CB -0.160 32.492 32.500 0.253 0.000 0.718 117 K HN 0.244 nan 8.250 nan 0.000 0.442 118 A N 1.400 124.093 122.820 -0.212 0.000 1.930 118 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 118 A C 2.072 179.489 177.584 -0.279 0.000 1.175 118 A CA 1.066 52.688 52.037 -0.691 0.000 0.627 118 A CB -0.446 17.953 19.000 -1.002 0.000 0.815 118 A HN 0.146 nan 8.150 nan 0.000 0.443 119 I N -0.596 119.799 120.570 -0.292 0.000 2.252 119 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 119 I C 2.316 178.281 176.117 -0.254 0.000 1.102 119 I CA 0.878 61.866 61.300 -0.519 0.000 1.385 119 I CB -0.352 37.157 38.000 -0.818 0.000 1.064 119 I HN 0.128 nan 8.210 nan 0.000 0.414 120 V N 1.036 120.976 119.914 0.043 0.000 2.282 120 V HA -0.301 3.819 4.120 -0.001 0.000 0.249 120 V C 2.563 178.739 176.094 0.138 0.000 1.057 120 V CA 1.756 64.165 62.300 0.181 0.000 1.032 120 V CB -0.692 31.254 31.823 0.204 0.000 0.645 120 V HN 0.362 nan 8.190 nan 0.000 0.447 121 K N 0.068 120.568 120.400 0.167 0.000 2.057 121 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 121 K C 2.157 178.936 176.600 0.298 0.000 1.050 121 K CA 1.282 57.742 56.287 0.289 0.000 0.935 121 K CB -0.334 32.426 32.500 0.434 0.000 0.715 121 K HN 0.314 nan 8.250 nan 0.000 0.439 122 K N 1.651 122.093 120.400 0.071 0.000 2.026 122 K HA -0.029 4.291 4.320 -0.001 0.000 0.208 122 K C 2.090 178.625 176.600 -0.108 0.000 1.048 122 K CA 1.114 57.233 56.287 -0.279 0.000 0.929 122 K CB -0.420 31.777 32.500 -0.505 0.000 0.713 122 K HN 0.041 nan 8.250 nan 0.000 0.439 123 L N 0.326 121.492 121.223 -0.096 0.000 2.056 123 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 123 L C 2.602 179.563 176.870 0.152 0.000 1.078 123 L CA 1.468 56.288 54.840 -0.033 0.000 0.749 123 L CB -0.567 41.503 42.059 0.018 0.000 0.901 123 L HN 0.316 nan 8.230 nan 0.000 0.433 124 Q N -0.998 118.914 119.800 0.187 0.000 2.096 124 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 124 Q C 2.282 178.375 176.000 0.154 0.000 0.982 124 Q CA 1.674 57.599 55.803 0.204 0.000 0.850 124 Q CB -0.237 28.611 28.738 0.184 0.000 0.901 124 Q HN 0.514 nan 8.270 nan 0.000 0.422 125 H N -0.554 118.551 119.070 0.059 0.000 2.363 125 H HA -0.145 4.410 4.556 -0.000 0.000 0.301 125 H C 1.813 177.048 175.328 -0.156 0.000 1.074 125 H CA 1.422 57.464 56.048 -0.011 0.000 1.354 125 H CB -0.122 29.694 29.762 0.090 0.000 1.397 125 H HN 0.323 nan 8.280 nan 0.000 0.516 126 Y N 0.550 120.764 120.300 -0.144 0.000 2.224 126 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 126 Y C 1.320 177.004 175.900 -0.359 0.000 1.146 126 Y CA 1.496 59.385 58.100 -0.352 0.000 1.182 126 Y CB -0.482 37.652 38.460 -0.544 0.000 0.983 126 Y HN 0.045 nan 8.280 nan 0.000 0.524 127 F N -0.231 119.707 119.950 -0.020 0.000 2.692 127 F HA 0.169 4.696 4.527 -0.001 0.000 0.303 127 F C 0.284 176.114 175.800 0.051 0.000 1.114 127 F CA 0.258 58.255 58.000 -0.006 0.000 1.361 127 F CB -1.188 37.861 39.000 0.082 0.000 1.063 127 F HN 0.110 nan 8.300 nan 0.000 0.550 128 H N -0.783 118.264 119.070 -0.037 0.000 2.791 128 H HA -0.187 4.368 4.556 -0.000 0.000 0.302 128 H C 0.375 175.703 175.328 0.000 0.000 1.198 128 H CA 0.218 56.222 56.048 -0.074 0.000 1.145 128 H CB -1.248 28.461 29.762 -0.088 0.000 1.385 128 H HN 0.290 nan 8.280 nan 0.000 0.409 129 R N 0.514 121.082 120.500 0.113 0.000 2.720 129 R HA 0.445 4.784 4.340 -0.001 0.000 0.272 129 R C -2.282 174.064 176.300 0.077 0.000 0.991 129 R CA -1.955 54.208 56.100 0.105 0.000 1.010 129 R CB 0.728 31.108 30.300 0.133 0.000 1.141 129 R HN -0.027 nan 8.270 nan 0.000 0.494 130 P HA 0.022 nan 4.420 nan 0.000 0.271 130 P C -0.507 176.838 177.300 0.075 0.000 1.216 130 P CA -0.147 62.988 63.100 0.059 0.000 0.776 130 P CB 0.514 32.243 31.700 0.047 0.000 0.881 131 D N -0.601 119.845 120.400 0.078 0.000 2.340 131 D HA -0.076 4.564 4.640 -0.001 0.000 0.220 131 D C 0.803 177.151 176.300 0.079 0.000 1.039 131 D CA 0.367 54.425 54.000 0.097 0.000 0.866 131 D CB -0.581 40.287 40.800 0.113 0.000 0.913 131 D HN 0.299 nan 8.370 nan 0.000 0.523 132 S N -0.839 114.897 115.700 0.060 0.000 2.593 132 S HA 0.317 4.787 4.470 -0.001 0.000 0.236 132 S C 0.111 174.737 174.600 0.042 0.000 0.991 132 S CA -0.581 57.646 58.200 0.046 0.000 0.963 132 S CB 0.111 63.330 63.200 0.032 0.000 0.865 132 S HN 0.003 nan 8.310 nan 0.000 0.488 133 V N 2.926 122.871 119.914 0.052 0.000 2.531 133 V HA 0.498 4.618 4.120 -0.001 0.000 0.301 133 V C -2.652 173.476 176.094 0.056 0.000 1.034 133 V CA -2.059 60.268 62.300 0.046 0.000 0.865 133 V CB 1.485 33.334 31.823 0.043 0.000 0.995 133 V HN 0.170 nan 8.190 nan 0.000 0.424 134 P HA 0.160 nan 4.420 nan 0.000 0.265 134 P C -0.292 177.044 177.300 0.060 0.000 1.193 134 P CA -0.043 63.086 63.100 0.049 0.000 0.765 134 P CB 0.413 32.128 31.700 0.026 0.000 0.823 135 L N 5.425 126.701 121.223 0.088 0.000 2.456 135 L HA 0.180 4.520 4.340 -0.001 0.000 0.272 135 L C -1.660 175.251 176.870 0.067 0.000 1.189 135 L CA -1.624 53.277 54.840 0.102 0.000 0.846 135 L CB -0.521 41.647 42.059 0.181 0.000 1.111 135 L HN 0.297 nan 8.230 nan 0.000 0.475 136 P HA 0.090 nan 4.420 nan 0.000 0.271 136 P C -0.902 176.431 177.300 0.054 0.000 1.216 136 P CA -0.075 63.047 63.100 0.036 0.000 0.776 136 P CB 0.451 32.165 31.700 0.023 0.000 0.881 137 E N 1.657 121.877 120.200 0.035 0.000 3.896 137 E HA 0.135 4.485 4.350 -0.001 0.000 0.217 137 E C -0.194 176.432 176.600 0.044 0.000 1.150 137 E CA -0.026 56.400 56.400 0.045 0.000 1.338 137 E CB -0.089 29.599 29.700 -0.020 0.000 1.242 137 E HN 0.449 nan 8.360 nan 0.000 0.435 138 N N 0.147 118.878 118.700 0.051 0.000 2.373 138 N HA 0.006 4.746 4.740 -0.001 0.000 0.181 138 N C 1.018 176.568 175.510 0.066 0.000 1.082 138 N CA -0.015 53.062 53.050 0.045 0.000 0.885 138 N CB 0.640 39.146 38.487 0.032 0.000 0.977 138 N HN 0.158 nan 8.380 nan 0.000 0.462 139 G N 1.351 110.211 108.800 0.101 0.000 2.553 139 G HA2 0.261 4.221 3.960 -0.001 0.000 0.278 139 G HA3 0.261 4.221 3.960 -0.001 0.000 0.278 139 G C -2.432 172.563 174.900 0.159 0.000 1.349 139 G CA -0.832 44.350 45.100 0.137 0.000 1.037 139 G HN -0.090 nan 8.290 nan 0.000 0.508 140 P HA 0.111 nan 4.420 nan 0.000 0.268 140 P C -0.286 177.161 177.300 0.244 0.000 1.208 140 P CA -0.005 63.198 63.100 0.171 0.000 0.777 140 P CB 0.626 32.430 31.700 0.174 0.000 0.875 141 E N 1.605 121.900 120.200 0.158 0.000 2.289 141 E HA 0.229 4.579 4.350 -0.001 0.000 0.278 141 E C -1.135 175.594 176.600 0.215 0.000 1.032 141 E CA -0.276 56.251 56.400 0.212 0.000 0.854 141 E CB 0.097 29.874 29.700 0.128 0.000 1.046 141 E HN 0.271 nan 8.360 nan 0.000 0.409 142 F N 4.199 124.300 119.950 0.252 0.000 2.366 142 F HA 0.266 4.793 4.527 -0.000 0.000 0.366 142 F C 0.322 176.261 175.800 0.232 0.000 1.096 142 F CA -0.965 57.184 58.000 0.248 0.000 1.060 142 F CB 1.237 40.238 39.000 0.002 0.000 1.282 142 F HN 0.259 nan 8.300 nan 0.000 0.450 143 K N 4.622 125.244 120.400 0.371 0.000 2.312 143 K HA 0.364 4.684 4.320 -0.001 0.000 0.287 143 K C -0.661 176.084 176.600 0.241 0.000 1.062 143 K CA -0.418 56.020 56.287 0.252 0.000 0.934 143 K CB 0.458 33.068 32.500 0.182 0.000 1.027 143 K HN 0.435 nan 8.250 nan 0.000 0.478 144 I N 4.234 124.921 120.570 0.196 0.000 2.359 144 I HA 0.248 4.418 4.170 -0.001 0.000 0.294 144 I C 0.004 176.203 176.117 0.137 0.000 0.987 144 I CA -0.453 60.953 61.300 0.178 0.000 1.225 144 I CB 1.338 39.415 38.000 0.129 0.000 1.366 144 I HN 0.708 nan 8.210 nan 0.000 0.466 145 E N 5.861 126.145 120.200 0.139 0.000 2.266 145 E HA 0.654 5.003 4.350 -0.001 0.000 0.268 145 E C -1.014 175.649 176.600 0.104 0.000 0.879 145 E CA -0.744 55.718 56.400 0.104 0.000 0.762 145 E CB 3.430 33.182 29.700 0.087 0.000 1.199 145 E HN 0.488 nan 8.360 nan 0.000 0.422 146 I N 1.035 121.655 120.570 0.083 0.000 2.608 146 I HA 0.482 4.651 4.170 -0.001 0.000 0.295 146 I C -1.351 174.790 176.117 0.040 0.000 1.049 146 I CA -0.310 61.032 61.300 0.070 0.000 1.063 146 I CB 1.797 39.855 38.000 0.097 0.000 1.248 146 I HN 0.485 nan 8.210 nan 0.000 0.424 147 S N 6.844 122.547 115.700 0.005 0.000 2.548 147 S HA 0.738 5.208 4.470 -0.001 0.000 0.276 147 S C -1.615 172.960 174.600 -0.041 0.000 1.129 147 S CA -0.521 57.675 58.200 -0.006 0.000 0.931 147 S CB 1.395 64.592 63.200 -0.006 0.000 1.068 147 S HN 0.503 nan 8.310 nan 0.000 0.480 148 L N 3.645 124.851 121.223 -0.027 0.000 2.333 148 L HA 0.858 5.198 4.340 -0.001 0.000 0.280 148 L C -0.090 176.760 176.870 -0.033 0.000 1.004 148 L CA -0.178 54.633 54.840 -0.047 0.000 0.820 148 L CB 1.415 43.454 42.059 -0.033 0.000 1.247 148 L HN 0.776 nan 8.230 nan 0.000 0.416 149 L N 2.314 123.510 121.223 -0.046 0.000 2.372 149 L HA 0.779 5.119 4.340 -0.001 0.000 0.274 149 L C 0.793 177.644 176.870 -0.032 0.000 0.988 149 L CA -0.549 54.272 54.840 -0.031 0.000 0.833 149 L CB 0.502 42.543 42.059 -0.031 0.000 1.236 149 L HN 0.703 nan 8.230 nan 0.000 0.410 150 K N 2.055 122.442 120.400 -0.021 0.000 3.156 150 K HA -0.161 4.159 4.320 -0.001 0.000 0.266 150 K C 0.666 177.251 176.600 -0.025 0.000 0.966 150 K CA 1.277 57.553 56.287 -0.018 0.000 0.719 150 K CB -2.809 29.681 32.500 -0.016 0.000 1.333 150 K HN 2.095 nan 8.250 nan 0.000 0.468 151 D N -1.666 118.715 120.400 -0.031 0.000 3.076 151 D HA -0.138 4.502 4.640 -0.001 0.000 0.218 151 D C -0.390 175.880 176.300 -0.051 0.000 1.156 151 D CA 1.725 55.703 54.000 -0.036 0.000 0.921 151 D CB -0.636 40.150 40.800 -0.023 0.000 1.113 151 D HN 0.910 nan 8.370 nan 0.000 0.418 152 Q N -0.070 119.686 119.800 -0.073 0.000 2.333 152 Q HA 0.717 5.057 4.340 -0.001 0.000 0.265 152 Q C 0.025 175.909 176.000 -0.193 0.000 0.989 152 Q CA -0.376 55.356 55.803 -0.118 0.000 0.842 152 Q CB 2.010 30.697 28.738 -0.085 0.000 1.262 152 Q HN 0.232 nan 8.270 nan 0.000 0.451 153 A N 3.050 125.647 122.820 -0.372 0.000 2.304 153 A HA 0.722 5.042 4.320 -0.001 0.000 0.301 153 A C -0.217 177.071 177.584 -0.493 0.000 1.132 153 A CA -0.524 51.222 52.037 -0.485 0.000 0.819 153 A CB 0.812 19.355 19.000 -0.762 0.000 1.094 153 A HN 0.674 nan 8.150 nan 0.000 0.492 154 R N 2.059 122.389 120.500 -0.282 0.000 2.538 154 R HA 0.618 4.957 4.340 -0.001 0.000 0.292 154 R C -1.694 174.558 176.300 -0.080 0.000 1.008 154 R CA -0.325 55.671 56.100 -0.174 0.000 0.896 154 R CB 1.588 31.829 30.300 -0.099 0.000 1.187 154 R HN 0.531 nan 8.270 nan 0.000 0.440 158 D N 3.603 124.159 120.400 0.259 0.000 2.339 158 D HA 0.205 4.845 4.640 -0.001 0.000 0.256 158 D C 1.172 177.637 176.300 0.275 0.000 1.214 158 D CA 0.216 54.343 54.000 0.212 0.000 0.877 158 D CB 1.298 42.194 40.800 0.161 0.000 1.111 158 D HN 0.670 nan 8.370 nan 0.000 0.478 159 T N -0.325 114.326 114.554 0.162 0.000 3.065 159 T HA 0.005 4.355 4.350 -0.001 0.000 0.252 159 T C 1.430 176.146 174.700 0.026 0.000 1.099 159 T CA 0.526 62.637 62.100 0.019 0.000 1.063 159 T CB 0.096 68.875 68.868 -0.148 0.000 0.948 159 T HN 0.277 nan 8.240 nan 0.000 0.506 160 T N 0.534 115.130 114.554 0.071 0.000 2.925 160 T HA 0.524 4.874 4.350 -0.001 0.000 0.245 160 T C 1.454 176.240 174.700 0.143 0.000 1.025 160 T CA 0.917 63.103 62.100 0.145 0.000 1.149 160 T CB -0.554 68.368 68.868 0.089 0.000 0.866 160 T HN 0.806 nan 8.240 nan 0.000 0.437 161 G N 1.557 110.391 108.800 0.056 0.000 2.662 161 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.236 161 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.236 161 G C -2.527 172.348 174.900 -0.041 0.000 1.212 161 G CA -0.682 44.416 45.100 -0.002 0.000 0.968 161 G HN 0.404 nan 8.290 nan 0.000 0.576 162 P HA 0.425 nan 4.420 nan 0.000 0.266 162 P C 0.255 177.438 177.300 -0.195 0.000 1.195 162 P CA 0.289 63.297 63.100 -0.154 0.000 0.768 162 P CB 0.763 32.350 31.700 -0.188 0.000 0.838 163 S N 1.542 117.044 115.700 -0.331 0.000 2.558 163 S HA 0.001 4.471 4.470 -0.001 0.000 0.287 163 S C 1.739 176.067 174.600 -0.454 0.000 1.321 163 S CA -0.264 57.670 58.200 -0.443 0.000 1.048 163 S CB -0.079 62.620 63.200 -0.835 0.000 0.844 163 S HN 0.350 nan 8.310 nan 0.000 0.512 164 L N 2.175 123.265 121.223 -0.221 0.000 2.191 164 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 164 L C 2.071 178.895 176.870 -0.076 0.000 1.103 164 L CA 1.274 56.081 54.840 -0.056 0.000 0.769 164 L CB -0.656 41.434 42.059 0.051 0.000 0.908 164 L HN 0.860 nan 8.230 nan 0.000 0.438 165 F N 0.362 120.306 119.950 -0.011 0.000 2.333 165 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 165 F C 1.120 176.844 175.800 -0.126 0.000 1.083 165 F CA 0.312 58.277 58.000 -0.058 0.000 1.395 165 F CB -0.802 38.164 39.000 -0.057 0.000 1.056 165 F HN -0.130 nan 8.300 nan 0.000 0.529 166 K N 2.589 122.799 120.400 -0.316 0.000 2.121 166 K HA 0.119 4.439 4.320 -0.001 0.000 0.235 166 K C 0.479 176.950 176.600 -0.216 0.000 1.200 166 K CA -0.260 55.889 56.287 -0.231 0.000 1.115 166 K CB 0.027 32.349 32.500 -0.296 0.000 1.474 166 K HN 0.321 nan 8.250 nan 0.000 0.295 167 R N 0.533 120.903 120.500 -0.217 0.000 2.285 167 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 167 R C 1.322 177.523 176.300 -0.166 0.000 1.068 167 R CA 0.906 56.921 56.100 -0.142 0.000 1.004 167 R CB -0.222 30.062 30.300 -0.027 0.000 0.873 167 R HN 0.858 nan 8.270 nan 0.000 0.467 168 G N 0.886 109.552 108.800 -0.224 0.000 2.176 168 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.232 168 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.232 168 G C 0.617 175.474 174.900 -0.073 0.000 0.986 168 G CA 0.296 45.299 45.100 -0.162 0.000 0.643 168 G HN 0.587 nan 8.290 nan 0.000 0.522 169 Y N 0.045 120.329 120.300 -0.025 0.000 2.482 169 Y HA 0.571 5.121 4.550 -0.000 0.000 0.270 169 Y C 1.254 177.155 175.900 0.001 0.000 1.152 169 Y CA 0.009 58.107 58.100 -0.005 0.000 1.292 169 Y CB 0.241 38.718 38.460 0.028 0.000 1.070 169 Y HN 0.218 nan 8.280 nan 0.000 0.528 170 R N 2.251 122.692 120.500 -0.100 0.000 2.248 170 R HA 0.104 4.444 4.340 -0.001 0.000 0.328 170 R C 0.879 177.187 176.300 0.013 0.000 1.067 170 R CA 0.746 56.835 56.100 -0.019 0.000 0.924 170 R CB 0.685 30.916 30.300 -0.114 0.000 1.013 170 R HN 0.507 nan 8.270 nan 0.000 0.454 171 T N -0.050 114.534 114.554 0.050 0.000 3.023 171 T HA -0.014 4.336 4.350 -0.001 0.000 0.249 171 T C 0.720 175.432 174.700 0.021 0.000 1.050 171 T CA -0.212 61.907 62.100 0.031 0.000 1.088 171 T CB 0.008 68.901 68.868 0.042 0.000 0.946 171 T HN 0.631 nan 8.240 nan 0.000 0.480 177 P HA 0.360 nan 4.420 nan 0.000 0.268 177 P C 0.290 177.530 177.300 -0.100 0.000 1.205 177 P CA -0.199 62.862 63.100 -0.065 0.000 0.771 177 P CB 0.514 32.177 31.700 -0.062 0.000 0.858 178 I N 2.303 122.813 120.570 -0.101 0.000 2.815 178 I HA -0.050 4.120 4.170 -0.001 0.000 0.291 178 I C 0.656 176.645 176.117 -0.213 0.000 1.209 178 I CA -0.245 60.977 61.300 -0.130 0.000 1.431 178 I CB 0.525 38.450 38.000 -0.125 0.000 1.351 178 I HN 0.205 nan 8.210 nan 0.000 0.585 179 K N 5.781 126.021 120.400 -0.265 0.000 2.448 179 K HA -0.029 4.290 4.320 -0.001 0.000 0.278 179 K C 0.833 177.294 176.600 -0.232 0.000 1.009 179 K CA 0.175 56.226 56.287 -0.394 0.000 0.995 179 K CB 0.664 32.832 32.500 -0.552 0.000 0.917 179 K HN 0.541 nan 8.250 nan 0.000 0.481 180 E N 1.338 121.458 120.200 -0.133 0.000 2.086 180 E HA -0.228 4.122 4.350 -0.001 0.000 0.200 180 E C 0.569 177.160 176.600 -0.014 0.000 1.012 180 E CA 1.599 57.975 56.400 -0.041 0.000 0.812 180 E CB -0.206 29.514 29.700 0.032 0.000 0.743 180 E HN 0.702 nan 8.360 nan 0.000 0.453 184 A N 0.748 123.532 122.820 -0.060 0.000 1.917 184 A HA 0.185 4.505 4.320 -0.001 0.000 0.219 184 A C 2.405 180.011 177.584 0.036 0.000 1.182 184 A CA 2.827 54.870 52.037 0.010 0.000 0.633 184 A CB -1.080 17.935 19.000 0.024 0.000 0.819 184 A HN 1.698 nan 8.150 nan 0.000 0.448 185 A N -0.286 122.554 122.820 0.034 0.000 1.902 185 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 185 A C 2.126 179.734 177.584 0.040 0.000 1.181 185 A CA 1.600 53.658 52.037 0.035 0.000 0.623 185 A CB -0.611 18.410 19.000 0.036 0.000 0.818 185 A HN 0.501 nan 8.150 nan 0.000 0.443 186 I N -0.336 120.285 120.570 0.085 0.000 2.226 186 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 186 I C 2.246 178.367 176.117 0.007 0.000 1.100 186 I CA 1.227 62.579 61.300 0.087 0.000 1.374 186 I CB -0.289 37.854 38.000 0.238 0.000 1.057 186 I HN 0.300 nan 8.210 nan 0.000 0.413 187 I N 0.350 120.973 120.570 0.089 0.000 2.208 187 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 187 I C 2.297 178.405 176.117 -0.016 0.000 1.097 187 I CA 1.531 62.854 61.300 0.038 0.000 1.363 187 I CB -0.320 37.724 38.000 0.073 0.000 1.051 187 I HN 0.205 nan 8.210 nan 0.000 0.413 188 L N -0.135 121.085 121.223 -0.005 0.000 2.291 188 L HA -0.145 4.194 4.340 -0.001 0.000 0.214 188 L C 2.285 179.121 176.870 -0.057 0.000 1.120 188 L CA 0.867 55.692 54.840 -0.026 0.000 0.799 188 L CB -0.312 41.745 42.059 -0.003 0.000 0.925 188 L HN 0.294 nan 8.230 nan 0.000 0.446 189 L N -0.844 120.338 121.223 -0.068 0.000 2.341 189 L HA -0.001 4.338 4.340 -0.001 0.000 0.214 189 L C 1.763 178.549 176.870 -0.141 0.000 1.115 189 L CA -0.059 54.743 54.840 -0.063 0.000 0.820 189 L CB -0.136 41.904 42.059 -0.032 0.000 0.944 189 L HN 0.293 nan 8.230 nan 0.000 0.452 190 S N 0.508 115.998 115.700 -0.351 0.000 2.617 190 S HA 0.010 4.480 4.470 -0.001 0.000 0.259 190 S C 0.788 175.271 174.600 -0.195 0.000 1.301 190 S CA -0.303 57.474 58.200 -0.704 0.000 0.984 190 S CB 0.489 63.147 63.200 -0.902 0.000 0.954 190 S HN 0.402 nan 8.310 nan 0.000 0.572 191 N N -0.260 118.467 118.700 0.045 0.000 2.376 191 N HA 0.067 4.807 4.740 -0.001 0.000 0.249 191 N C -0.884 174.630 175.510 0.008 0.000 1.140 191 N CA -0.583 52.522 53.050 0.091 0.000 0.870 191 N CB -0.607 38.080 38.487 0.334 0.000 1.124 191 N HN 0.734 nan 8.380 nan 0.000 0.505 192 W N 1.167 122.322 121.300 -0.242 0.000 2.218 192 W HA 0.522 5.181 4.660 -0.001 0.000 0.326 192 W C -1.141 175.108 176.519 -0.450 0.000 1.276 192 W CA -0.408 56.848 57.345 -0.148 0.000 1.210 192 W CB 0.320 29.787 29.460 0.012 0.000 1.143 192 W HN -0.045 nan 8.180 nan 0.000 0.563 193 F N 5.675 125.113 119.950 -0.853 0.000 2.599 193 F HA 0.319 4.845 4.527 -0.001 0.000 0.311 193 F C -1.269 173.643 175.800 -1.480 0.000 1.076 193 F CA -2.316 55.119 58.000 -0.942 0.000 0.937 193 F CB 1.394 40.125 39.000 -0.448 0.000 1.282 193 F HN 0.171 nan 8.300 nan 0.000 0.460 194 P HA -0.191 nan 4.420 nan 0.000 0.217 194 P C 0.665 177.797 177.300 -0.281 0.000 1.148 194 P CA 1.687 64.391 63.100 -0.660 0.000 0.834 194 P CB 0.002 31.515 31.700 -0.312 0.000 0.783 195 D N -1.798 118.471 120.400 -0.218 0.000 2.349 195 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 195 D C 0.294 176.564 176.300 -0.049 0.000 1.029 195 D CA 0.526 54.467 54.000 -0.097 0.000 0.879 195 D CB -0.534 40.209 40.800 -0.096 0.000 0.906 195 D HN 0.124 nan 8.370 nan 0.000 0.528 196 K N 0.822 121.182 120.400 -0.066 0.000 2.130 196 K HA 0.406 4.725 4.320 -0.001 0.000 0.268 196 K C -2.590 174.168 176.600 0.263 0.000 0.983 196 K CA -2.179 54.135 56.287 0.045 0.000 0.893 196 K CB 1.288 33.824 32.500 0.060 0.000 1.066 196 K HN -0.060 nan 8.250 nan 0.000 0.450 197 P HA -0.023 nan 4.420 nan 0.000 0.269 197 P C -1.188 176.274 177.300 0.270 0.000 1.209 197 P CA 0.089 63.289 63.100 0.167 0.000 0.776 197 P CB 0.326 32.027 31.700 0.001 0.000 0.876 198 F N 3.155 123.190 119.950 0.142 0.000 2.529 198 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 198 F C -1.344 174.463 175.800 0.011 0.000 1.118 198 F CA -0.739 57.226 58.000 -0.058 0.000 0.915 198 F CB 1.430 40.148 39.000 -0.471 0.000 1.161 198 F HN -0.018 nan 8.300 nan 0.000 0.445 199 V N 4.704 124.412 119.914 -0.344 0.000 2.638 199 V HA 0.310 4.430 4.120 -0.001 0.000 0.306 199 V C -1.401 174.277 176.094 -0.693 0.000 1.052 199 V CA -0.716 61.381 62.300 -0.338 0.000 0.885 199 V CB 1.855 33.514 31.823 -0.272 0.000 0.999 199 V HN 0.676 nan 8.190 nan 0.000 0.424 200 D N 6.659 126.737 120.400 -0.538 0.000 2.441 200 D HA 0.404 5.044 4.640 -0.001 0.000 0.231 200 D C -1.846 173.975 176.300 -0.797 0.000 1.073 200 D CA -1.976 51.696 54.000 -0.546 0.000 0.850 200 D CB 2.582 43.252 40.800 -0.217 0.000 1.062 200 D HN 0.274 nan 8.370 nan 0.000 0.524 201 P HA 0.069 nan 4.420 nan 0.000 0.255 201 P C 0.033 177.051 177.300 -0.469 0.000 1.248 201 P CA 0.207 62.630 63.100 -1.128 0.000 0.807 201 P CB 0.179 31.624 31.700 -0.426 0.000 1.150 202 T N -2.824 111.549 114.554 -0.303 0.000 3.630 202 T HA 0.181 4.530 4.350 -0.001 0.000 0.238 202 T C 0.988 175.648 174.700 -0.065 0.000 1.195 202 T CA -0.464 61.566 62.100 -0.117 0.000 1.433 202 T CB -1.538 67.284 68.868 -0.076 0.000 0.940 202 T HN 0.117 nan 8.240 nan 0.000 0.641 203 C N -0.112 119.145 119.300 -0.072 0.000 2.500 203 C HA 0.556 5.016 4.460 -0.001 0.000 0.273 203 C C 2.250 177.273 174.990 0.055 0.000 1.428 203 C CA 0.098 59.109 59.018 -0.011 0.000 1.766 203 C CB -1.702 26.017 27.740 -0.035 0.000 1.817 203 C HN 1.120 nan 8.230 nan 0.000 0.543 204 G N 1.836 110.671 108.800 0.058 0.000 2.672 204 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.324 204 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.324 204 G C 1.080 176.016 174.900 0.060 0.000 1.286 204 G CA 2.066 47.203 45.100 0.061 0.000 1.004 204 G HN 1.548 nan 8.290 nan 0.000 0.548 205 S N 0.761 116.492 115.700 0.051 0.000 2.660 205 S HA 0.405 4.875 4.470 -0.001 0.000 0.223 205 S C 2.005 176.644 174.600 0.065 0.000 0.963 205 S CA 1.139 59.373 58.200 0.056 0.000 0.932 205 S CB 0.064 63.295 63.200 0.052 0.000 0.775 205 S HN 2.793 nan 8.310 nan 0.000 0.531 206 G N 0.430 109.266 108.800 0.059 0.000 2.141 206 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.231 206 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.231 206 G C 0.692 175.610 174.900 0.030 0.000 0.984 206 G CA 0.356 45.483 45.100 0.045 0.000 0.660 206 G HN 0.511 nan 8.290 nan 0.000 0.525 207 T N 0.514 115.088 114.554 0.033 0.000 2.684 207 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 207 T C 1.981 176.619 174.700 -0.103 0.000 1.036 207 T CA 1.794 63.881 62.100 -0.022 0.000 1.148 207 T CB -0.286 68.495 68.868 -0.146 0.000 0.863 207 T HN 0.283 nan 8.240 nan 0.000 0.436 208 F N 1.257 121.211 119.950 0.006 0.000 2.102 208 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 208 F C 2.908 178.637 175.800 -0.119 0.000 1.105 208 F CA 0.378 58.381 58.000 0.005 0.000 1.239 208 F CB -1.120 37.937 39.000 0.095 0.000 0.991 208 F HN 0.207 nan 8.300 nan 0.000 0.474 209 C N 0.124 119.483 119.300 0.100 0.000 2.413 209 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 209 C C 2.840 177.689 174.990 -0.235 0.000 1.248 209 C CA 0.734 59.692 59.018 -0.101 0.000 1.742 209 C CB -1.249 26.490 27.740 -0.002 0.000 2.017 209 C HN 0.407 nan 8.230 nan 0.000 0.481 210 I N 0.622 121.076 120.570 -0.193 0.000 2.202 210 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 210 I C 2.595 178.566 176.117 -0.242 0.000 1.091 210 I CA 1.304 62.434 61.300 -0.284 0.000 1.368 210 I CB -0.544 37.148 38.000 -0.513 0.000 1.058 210 I HN 0.296 nan 8.210 nan 0.000 0.410 211 E N 0.995 121.096 120.200 -0.165 0.000 2.110 211 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 211 E C 2.327 178.811 176.600 -0.194 0.000 0.988 211 E CA 1.476 57.809 56.400 -0.112 0.000 0.804 211 E CB -0.335 29.323 29.700 -0.070 0.000 0.745 211 E HN 0.510 nan 8.360 nan 0.000 0.458 212 A N 1.812 124.385 122.820 -0.412 0.000 1.898 212 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 212 A C 1.699 179.072 177.584 -0.353 0.000 1.181 212 A CA 1.150 52.768 52.037 -0.698 0.000 0.620 212 A CB -0.601 17.295 19.000 -1.840 0.000 0.819 212 A HN 0.261 nan 8.150 nan 0.000 0.442 219 I N 1.850 122.342 120.570 -0.130 0.000 2.342 219 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 219 I C 1.005 176.965 176.117 -0.262 0.000 1.010 219 I CA -0.443 60.673 61.300 -0.308 0.000 1.308 219 I CB 1.488 39.124 38.000 -0.606 0.000 1.400 219 I HN 0.176 nan 8.210 nan 0.000 0.488 220 A N 8.994 131.545 122.820 -0.448 0.000 2.520 220 A HA 0.254 4.573 4.320 -0.001 0.000 0.245 220 A C -1.447 176.015 177.584 -0.204 0.000 1.072 220 A CA -1.030 50.594 52.037 -0.688 0.000 0.761 220 A CB -0.188 17.983 19.000 -1.382 0.000 1.004 220 A HN 0.562 nan 8.150 nan 0.000 0.499 221 P HA -0.184 nan 4.420 nan 0.000 0.218 221 P C 1.235 178.631 177.300 0.159 0.000 1.154 221 P CA 2.188 65.339 63.100 0.086 0.000 0.872 221 P CB 0.066 31.818 31.700 0.087 0.000 0.790 222 G N -1.283 107.590 108.800 0.121 0.000 3.383 222 G HA2 0.024 3.984 3.960 -0.001 0.000 0.251 222 G HA3 0.024 3.984 3.960 -0.001 0.000 0.251 222 G C 0.893 175.837 174.900 0.073 0.000 1.203 222 G CA -0.316 44.894 45.100 0.182 0.000 0.852 222 G HN 0.314 nan 8.290 nan 0.000 0.531 223 F N 0.018 119.906 119.950 -0.103 0.000 2.216 223 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 223 F C 1.241 176.994 175.800 -0.078 0.000 1.085 223 F CA 0.940 58.881 58.000 -0.099 0.000 1.326 223 F CB -0.045 38.902 39.000 -0.088 0.000 1.027 223 F HN 0.120 nan 8.300 nan 0.000 0.497 224 N N 0.629 118.788 118.700 -0.902 0.000 2.458 224 N HA 0.216 4.955 4.740 -0.001 0.000 0.274 224 N C -0.876 174.364 175.510 -0.451 0.000 1.242 224 N CA -0.474 52.109 53.050 -0.779 0.000 0.904 224 N CB 0.359 38.266 38.487 -0.967 0.000 1.206 224 N HN 0.430 nan 8.380 nan 0.000 0.510 225 R N -1.430 118.820 120.500 -0.417 0.000 2.781 225 R HA 0.477 4.817 4.340 -0.001 0.000 0.269 225 R C -1.807 174.108 176.300 -0.642 0.000 1.025 225 R CA -0.851 54.961 56.100 -0.481 0.000 0.914 225 R CB 1.097 31.100 30.300 -0.494 0.000 1.236 225 R HN -0.239 nan 8.270 nan 0.000 0.465 226 D N -0.234 119.752 120.400 -0.690 0.000 2.449 226 D HA 0.542 5.182 4.640 -0.001 0.000 0.250 226 D C -0.908 174.800 176.300 -0.987 0.000 1.050 226 D CA -0.127 53.464 54.000 -0.681 0.000 1.024 226 D CB 1.093 41.644 40.800 -0.415 0.000 1.218 226 D HN 0.260 nan 8.370 nan 0.000 0.566 227 F N -0.591 119.164 119.950 -0.325 0.000 2.588 227 F HA 0.448 4.975 4.527 -0.001 0.000 0.310 227 F C 1.134 176.650 175.800 -0.473 0.000 1.082 227 F CA -1.027 56.793 58.000 -0.300 0.000 0.929 227 F CB 1.604 40.532 39.000 -0.121 0.000 1.254 227 F HN 0.378 nan 8.300 nan 0.000 0.455 228 A N 2.131 124.853 122.820 -0.163 0.000 1.908 228 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 228 A C 1.923 179.004 177.584 -0.838 0.000 1.181 228 A CA 2.232 54.065 52.037 -0.340 0.000 0.627 228 A CB -1.290 17.628 19.000 -0.136 0.000 0.818 228 A HN 0.822 nan 8.150 nan 0.000 0.445 229 F N 0.352 119.647 119.950 -1.092 0.000 2.333 229 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 229 F C 1.625 176.694 175.800 -1.218 0.000 1.083 229 F CA 1.365 58.129 58.000 -2.060 0.000 1.395 229 F CB -0.648 37.437 39.000 -1.526 0.000 1.056 229 F HN 0.290 nan 8.300 nan 0.000 0.529 230 E N 0.753 119.963 120.200 -1.651 0.000 2.265 230 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 230 E C 1.591 177.829 176.600 -0.603 0.000 0.996 230 E CA 1.321 57.054 56.400 -1.112 0.000 0.832 230 E CB -0.280 28.873 29.700 -0.913 0.000 0.756 230 E HN 0.683 nan 8.360 nan 0.000 0.491 231 E N -0.183 119.674 120.200 -0.571 0.000 2.489 231 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 231 E C -0.281 176.230 176.600 -0.148 0.000 1.057 231 E CA -0.186 56.034 56.400 -0.300 0.000 0.866 231 E CB 0.137 29.699 29.700 -0.230 0.000 0.916 231 E HN 0.183 nan 8.360 nan 0.000 0.500 232 W N 1.730 122.770 121.300 -0.433 0.000 2.253 232 W HA 0.128 4.787 4.660 -0.000 0.000 0.322 232 W C -1.773 174.551 176.519 -0.325 0.000 1.342 232 W CA -2.750 54.301 57.345 -0.490 0.000 1.218 232 W CB -0.166 28.809 29.460 -0.810 0.000 1.205 232 W HN -0.012 nan 8.180 nan 0.000 0.551 233 P HA -0.189 nan 4.420 nan 0.000 0.218 233 P C 1.464 178.885 177.300 0.202 0.000 1.149 233 P CA 1.987 65.187 63.100 0.167 0.000 0.817 233 P CB -0.081 31.781 31.700 0.269 0.000 0.785 234 W N -1.440 120.045 121.300 0.309 0.000 3.256 234 W HA 0.297 4.956 4.660 -0.000 0.000 0.269 234 W C -0.598 176.083 176.519 0.270 0.000 1.310 234 W CA -0.209 57.289 57.345 0.255 0.000 1.673 234 W CB -0.863 28.740 29.460 0.238 0.000 1.115 234 W HN -0.332 nan 8.180 nan 0.000 0.686 235 V N 3.484 123.413 119.914 0.024 0.000 2.488 235 V HA -0.018 4.102 4.120 -0.001 0.000 0.277 235 V C 0.256 176.417 176.094 0.111 0.000 1.046 235 V CA -0.154 62.183 62.300 0.062 0.000 0.986 235 V CB 0.964 32.740 31.823 -0.078 0.000 0.989 235 V HN -0.120 nan 8.190 nan 0.000 0.475 236 D N 4.316 124.811 120.400 0.160 0.000 2.346 236 D HA -0.024 4.616 4.640 -0.001 0.000 0.260 236 D C 1.261 177.609 176.300 0.080 0.000 1.252 236 D CA 0.095 54.171 54.000 0.127 0.000 0.895 236 D CB 1.020 41.906 40.800 0.142 0.000 1.097 236 D HN 0.689 nan 8.370 nan 0.000 0.489 237 E N 4.052 124.284 120.200 0.053 0.000 2.114 237 E HA -0.288 4.062 4.350 -0.001 0.000 0.199 237 E C 1.307 177.929 176.600 0.037 0.000 1.008 237 E CA 1.513 57.928 56.400 0.025 0.000 0.810 237 E CB -0.051 29.660 29.700 0.018 0.000 0.739 237 E HN 0.577 nan 8.360 nan 0.000 0.456 238 A N 0.875 123.727 122.820 0.053 0.000 2.015 238 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 238 A C 2.285 179.908 177.584 0.065 0.000 1.163 238 A CA 1.210 53.279 52.037 0.054 0.000 0.646 238 A CB -0.535 18.498 19.000 0.056 0.000 0.806 238 A HN 0.355 nan 8.150 nan 0.000 0.448 239 L N -0.413 120.859 121.223 0.081 0.000 2.027 239 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 239 L C 2.337 179.266 176.870 0.099 0.000 1.074 239 L CA 1.686 56.585 54.840 0.098 0.000 0.745 239 L CB -0.373 41.760 42.059 0.124 0.000 0.898 239 L HN 0.118 nan 8.230 nan 0.000 0.433 240 V N -0.283 119.684 119.914 0.089 0.000 2.287 240 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 240 V C 2.527 178.658 176.094 0.061 0.000 1.053 240 V CA 2.374 64.721 62.300 0.078 0.000 1.027 240 V CB -1.002 30.824 31.823 0.004 0.000 0.646 240 V HN 0.585 nan 8.190 nan 0.000 0.447 241 T N -0.646 113.934 114.554 0.044 0.000 2.746 241 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 241 T C 2.047 176.783 174.700 0.059 0.000 1.039 241 T CA 1.865 63.989 62.100 0.040 0.000 1.142 241 T CB -0.250 68.636 68.868 0.030 0.000 0.866 241 T HN 0.402 nan 8.240 nan 0.000 0.444 242 R N 0.563 121.104 120.500 0.068 0.000 2.073 242 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 242 R C 2.362 178.721 176.300 0.099 0.000 1.134 242 R CA 1.212 57.359 56.100 0.077 0.000 0.952 242 R CB -0.517 29.828 30.300 0.075 0.000 0.850 242 R HN 0.231 nan 8.270 nan 0.000 0.433 243 V N 1.630 121.612 119.914 0.114 0.000 2.332 243 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 243 V C 2.498 178.684 176.094 0.152 0.000 1.055 243 V CA 1.840 64.230 62.300 0.149 0.000 1.038 243 V CB -0.584 31.334 31.823 0.159 0.000 0.651 243 V HN 0.364 nan 8.190 nan 0.000 0.450 244 R N 0.170 120.737 120.500 0.111 0.000 2.092 244 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 244 R C 2.133 178.493 176.300 0.099 0.000 1.119 244 R CA 1.163 57.317 56.100 0.089 0.000 0.970 244 R CB -0.794 29.540 30.300 0.056 0.000 0.864 244 R HN 0.530 nan 8.270 nan 0.000 0.440 245 N N 1.269 120.025 118.700 0.094 0.000 2.080 245 N HA -0.138 4.601 4.740 -0.001 0.000 0.189 245 N C 1.647 177.226 175.510 0.115 0.000 1.036 245 N CA 1.199 54.304 53.050 0.091 0.000 0.846 245 N CB -0.261 38.269 38.487 0.072 0.000 1.015 245 N HN 0.361 nan 8.380 nan 0.000 0.423 246 E N 0.713 120.991 120.200 0.131 0.000 2.097 246 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 246 E C 1.892 178.625 176.600 0.221 0.000 1.000 246 E CA 1.311 57.802 56.400 0.152 0.000 0.804 246 E CB -0.133 29.659 29.700 0.154 0.000 0.740 246 E HN 0.376 nan 8.360 nan 0.000 0.454 247 A N 1.824 124.811 122.820 0.280 0.000 1.855 247 A HA -0.219 4.101 4.320 -0.001 0.000 0.215 247 A C 1.764 179.493 177.584 0.241 0.000 1.191 247 A CA 1.754 54.021 52.037 0.384 0.000 0.613 247 A CB -0.423 18.681 19.000 0.173 0.000 0.829 247 A HN 0.089 nan 8.150 nan 0.000 0.442 248 D N -0.122 120.375 120.400 0.160 0.000 2.182 248 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 248 D C 1.847 178.234 176.300 0.144 0.000 0.986 248 D CA 1.498 55.584 54.000 0.145 0.000 0.847 248 D CB -0.352 40.522 40.800 0.123 0.000 0.942 248 D HN 0.688 nan 8.370 nan 0.000 0.467 249 E N 0.225 120.506 120.200 0.136 0.000 2.107 249 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 249 E C 1.967 178.636 176.600 0.116 0.000 0.982 249 E CA 0.473 56.940 56.400 0.112 0.000 0.809 249 E CB -0.033 29.722 29.700 0.092 0.000 0.756 249 E HN 0.319 nan 8.360 nan 0.000 0.459 250 Q N 0.471 120.362 119.800 0.153 0.000 2.369 250 Q HA 0.072 4.412 4.340 -0.001 0.000 0.206 250 Q C 0.436 176.519 176.000 0.138 0.000 0.963 250 Q CA 0.178 56.064 55.803 0.138 0.000 0.894 250 Q CB 0.202 29.040 28.738 0.166 0.000 0.965 250 Q HN 0.107 nan 8.270 nan 0.000 0.475 251 A N 1.465 124.374 122.820 0.147 0.000 2.466 251 A HA 0.060 4.380 4.320 -0.001 0.000 0.238 251 A C -0.203 177.413 177.584 0.054 0.000 1.074 251 A CA 0.081 52.163 52.037 0.074 0.000 0.774 251 A CB 0.271 19.312 19.000 0.069 0.000 1.015 251 A HN 0.135 nan 8.150 nan 0.000 0.498 252 D N 0.400 120.786 120.400 -0.022 0.000 2.412 252 D HA 0.280 4.920 4.640 -0.001 0.000 0.276 252 D C -0.367 175.914 176.300 -0.032 0.000 1.196 252 D CA -0.279 53.723 54.000 0.003 0.000 0.905 252 D CB -0.265 40.528 40.800 -0.012 0.000 1.081 252 D HN 0.426 nan 8.370 nan 0.000 0.502 253 Y N 0.899 121.196 120.300 -0.005 0.000 2.632 253 Y HA -0.013 4.537 4.550 -0.001 0.000 0.301 253 Y C 1.715 177.615 175.900 -0.000 0.000 1.172 253 Y CA 0.580 58.675 58.100 -0.010 0.000 1.328 253 Y CB 0.329 38.784 38.460 -0.009 0.000 1.016 253 Y HN 0.351 nan 8.280 nan 0.000 0.529 254 D N 0.068 120.537 120.400 0.115 0.000 2.240 254 D HA -0.085 4.555 4.640 -0.001 0.000 0.206 254 D C 0.530 176.857 176.300 0.045 0.000 0.963 254 D CA 0.084 54.130 54.000 0.077 0.000 0.863 254 D CB -0.070 40.765 40.800 0.058 0.000 0.973 254 D HN 0.159 nan 8.370 nan 0.000 0.501 255 I N 1.226 121.808 120.570 0.020 0.000 2.996 255 I HA 0.006 4.176 4.170 -0.001 0.000 0.311 255 I C 0.236 176.366 176.117 0.021 0.000 1.219 255 I CA 0.650 61.953 61.300 0.005 0.000 1.452 255 I CB 0.259 38.248 38.000 -0.019 0.000 1.319 255 I HN 0.131 nan 8.210 nan 0.000 0.564 256 Q N 7.929 127.743 119.800 0.024 0.000 2.322 256 Q HA 0.583 4.922 4.340 -0.001 0.000 0.256 256 Q C -1.088 174.944 176.000 0.053 0.000 0.960 256 Q CA -0.452 55.375 55.803 0.041 0.000 0.934 256 Q CB 0.708 29.470 28.738 0.040 0.000 1.200 256 Q HN 0.707 nan 8.270 nan 0.000 0.435 257 L N 1.311 122.580 121.223 0.075 0.000 2.322 257 L HA 0.642 4.982 4.340 -0.001 0.000 0.269 257 L C -0.362 176.592 176.870 0.141 0.000 1.012 257 L CA -1.198 53.718 54.840 0.125 0.000 0.815 257 L CB 2.342 44.487 42.059 0.143 0.000 1.295 257 L HN 0.709 nan 8.230 nan 0.000 0.438 258 D N 2.423 122.941 120.400 0.197 0.000 2.438 258 D HA 0.477 5.116 4.640 -0.001 0.000 0.257 258 D C -1.065 175.383 176.300 0.247 0.000 1.148 258 D CA -0.100 54.021 54.000 0.201 0.000 0.902 258 D CB 0.613 41.533 40.800 0.200 0.000 1.062 258 D HN 0.290 nan 8.370 nan 0.000 0.518 259 I N 1.978 122.660 120.570 0.186 0.000 2.447 259 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 259 I C -0.250 175.970 176.117 0.172 0.000 1.023 259 I CA -0.478 60.924 61.300 0.170 0.000 1.083 259 I CB 1.955 39.955 38.000 -0.001 0.000 1.245 259 I HN 0.090 nan 8.210 nan 0.000 0.434 260 S N 3.222 119.052 115.700 0.218 0.000 2.542 260 S HA 0.904 5.373 4.470 -0.001 0.000 0.293 260 S C -0.241 174.421 174.600 0.102 0.000 1.089 260 S CA -0.791 57.523 58.200 0.191 0.000 0.961 260 S CB 2.288 65.650 63.200 0.270 0.000 1.062 260 S HN 0.824 nan 8.310 nan 0.000 0.483 261 G N 1.074 109.922 108.800 0.080 0.000 2.696 261 G HA2 0.794 4.754 3.960 -0.001 0.000 0.295 261 G HA3 0.794 4.754 3.960 -0.001 0.000 0.295 261 G C -1.488 173.434 174.900 0.038 0.000 1.398 261 G CA -0.784 44.253 45.100 -0.104 0.000 0.920 261 G HN 0.593 nan 8.290 nan 0.000 0.492 262 F N -0.840 119.122 119.950 0.019 0.000 2.685 262 F HA 0.872 5.398 4.527 -0.000 0.000 0.315 262 F C -1.349 174.489 175.800 0.063 0.000 1.126 262 F CA -1.352 56.678 58.000 0.048 0.000 0.950 262 F CB 2.285 41.318 39.000 0.055 0.000 1.360 262 F HN 0.483 nan 8.300 nan 0.000 0.469 263 D N 0.567 121.179 120.400 0.353 0.000 2.803 263 D HA 0.206 4.846 4.640 -0.001 0.000 0.218 263 D C -0.521 176.016 176.300 0.396 0.000 1.245 263 D CA -0.523 53.658 54.000 0.301 0.000 0.821 263 D CB 1.978 42.903 40.800 0.209 0.000 1.626 263 D HN 0.674 nan 8.370 nan 0.000 0.487 264 F N 0.864 120.888 119.950 0.123 0.000 2.802 264 F HA 0.241 4.767 4.527 -0.001 0.000 0.300 264 F C 0.332 176.168 175.800 0.059 0.000 1.168 264 F CA -0.438 57.615 58.000 0.089 0.000 1.433 264 F CB 0.374 39.419 39.000 0.074 0.000 1.115 264 F HN -0.002 nan 8.300 nan 0.000 0.582 265 D N 1.575 122.054 120.400 0.131 0.000 2.427 265 D HA 0.232 4.872 4.640 -0.001 0.000 0.226 265 D C 1.316 177.614 176.300 -0.004 0.000 1.076 265 D CA -0.221 53.715 54.000 -0.108 0.000 0.849 265 D CB 1.672 42.446 40.800 -0.043 0.000 1.052 265 D HN 0.196 nan 8.370 nan 0.000 0.515 266 G N 4.162 112.941 108.800 -0.036 0.000 2.469 266 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 266 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 266 G C 1.092 175.997 174.900 0.008 0.000 1.136 266 G CA 0.412 45.512 45.100 0.000 0.000 0.759 266 G HN 0.510 nan 8.290 nan 0.000 0.562 270 E N 0.847 121.073 120.200 0.043 0.000 2.077 270 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 270 E C 2.041 178.663 176.600 0.036 0.000 0.989 270 E CA 2.088 58.509 56.400 0.035 0.000 0.800 270 E CB 0.003 29.718 29.700 0.025 0.000 0.746 270 E HN 0.672 nan 8.360 nan 0.000 0.452 271 I N 0.806 121.398 120.570 0.037 0.000 2.226 271 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 271 I C 2.554 178.701 176.117 0.050 0.000 1.100 271 I CA 1.075 62.400 61.300 0.041 0.000 1.374 271 I CB -0.326 37.698 38.000 0.040 0.000 1.057 271 I HN 0.172 nan 8.210 nan 0.000 0.413 272 A N 0.484 123.334 122.820 0.051 0.000 1.933 272 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 272 A C 2.337 179.943 177.584 0.037 0.000 1.175 272 A CA 1.633 53.700 52.037 0.049 0.000 0.628 272 A CB -0.498 18.533 19.000 0.052 0.000 0.814 272 A HN 0.237 nan 8.150 nan 0.000 0.444 273 R N -0.192 120.331 120.500 0.040 0.000 2.073 273 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 273 R C 2.278 178.596 176.300 0.031 0.000 1.134 273 R CA 1.890 58.011 56.100 0.034 0.000 0.952 273 R CB -0.300 30.023 30.300 0.038 0.000 0.850 273 R HN 0.593 nan 8.270 nan 0.000 0.433 274 K N -0.047 120.374 120.400 0.036 0.000 2.026 274 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 274 K C 1.524 178.153 176.600 0.049 0.000 1.048 274 K CA 1.762 58.071 56.287 0.038 0.000 0.929 274 K CB -0.058 32.465 32.500 0.038 0.000 0.713 274 K HN 0.126 nan 8.250 nan 0.000 0.439 275 N N 0.713 119.451 118.700 0.063 0.000 2.104 275 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 275 N C 1.597 177.112 175.510 0.008 0.000 1.024 275 N CA 1.441 54.550 53.050 0.099 0.000 0.853 275 N CB -0.437 38.143 38.487 0.155 0.000 1.008 275 N HN 0.290 nan 8.380 nan 0.000 0.424 276 A N 0.944 123.746 122.820 -0.030 0.000 1.898 276 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 276 A C 2.250 179.821 177.584 -0.022 0.000 1.181 276 A CA 1.462 53.457 52.037 -0.071 0.000 0.620 276 A CB -0.513 18.463 19.000 -0.040 0.000 0.819 276 A HN 0.271 nan 8.150 nan 0.000 0.442 277 R N -0.391 120.115 120.500 0.011 0.000 2.120 277 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 277 R C 1.993 178.316 176.300 0.039 0.000 1.123 277 R CA 1.755 57.871 56.100 0.026 0.000 0.975 277 R CB -0.210 30.106 30.300 0.027 0.000 0.866 277 R HN 0.528 nan 8.270 nan 0.000 0.446 278 E N -0.126 120.104 120.200 0.049 0.000 2.110 278 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 278 E C 1.468 178.125 176.600 0.094 0.000 0.988 278 E CA 1.513 57.955 56.400 0.070 0.000 0.804 278 E CB 0.197 29.959 29.700 0.104 0.000 0.745 278 E HN 0.345 nan 8.360 nan 0.000 0.458 279 V N -2.833 117.139 119.914 0.096 0.000 3.623 279 V HA 0.375 4.494 4.120 -0.001 0.000 0.271 279 V C 1.321 177.533 176.094 0.196 0.000 1.248 279 V CA 0.385 62.793 62.300 0.180 0.000 1.156 279 V CB -0.552 31.339 31.823 0.112 0.000 0.870 279 V HN 0.279 nan 8.190 nan 0.000 0.453 280 G N 1.220 110.090 108.800 0.118 0.000 2.198 280 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 280 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 280 G C 0.162 175.125 174.900 0.106 0.000 1.042 280 G CA 0.580 45.747 45.100 0.113 0.000 0.791 280 G HN 0.580 nan 8.290 nan 0.000 0.502 281 L N 0.421 121.678 121.223 0.056 0.000 2.965 281 L HA 0.219 4.559 4.340 -0.001 0.000 0.254 281 L C 2.209 179.092 176.870 0.022 0.000 1.220 281 L CA 0.307 55.166 54.840 0.032 0.000 1.023 281 L CB 0.150 42.190 42.059 -0.032 0.000 1.355 281 L HN 0.424 nan 8.230 nan 0.000 0.545 282 E N -0.256 119.963 120.200 0.032 0.000 2.204 282 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 282 E C 0.199 176.821 176.600 0.037 0.000 0.990 282 E CA 1.156 57.573 56.400 0.029 0.000 0.821 282 E CB 0.038 29.756 29.700 0.030 0.000 0.750 282 E HN 0.415 nan 8.360 nan 0.000 0.477 283 D N 0.434 120.860 120.400 0.044 0.000 2.363 283 D HA 0.105 4.745 4.640 -0.001 0.000 0.214 283 D C 1.464 177.796 176.300 0.052 0.000 1.093 283 D CA 0.061 54.090 54.000 0.048 0.000 0.837 283 D CB 1.034 41.863 40.800 0.049 0.000 0.948 283 D HN 0.094 nan 8.370 nan 0.000 0.507 284 V N 0.109 120.050 119.914 0.045 0.000 2.908 284 V HA 0.036 4.155 4.120 -0.001 0.000 0.240 284 V C 0.985 177.100 176.094 0.035 0.000 1.117 284 V CA 0.221 62.545 62.300 0.040 0.000 1.133 284 V CB 0.852 32.689 31.823 0.024 0.000 0.857 284 V HN 0.082 nan 8.190 nan 0.000 0.478 285 V N 0.090 120.016 119.914 0.020 0.000 2.407 285 V HA 0.525 4.645 4.120 -0.001 0.000 0.278 285 V C -0.404 175.723 176.094 0.054 0.000 1.037 285 V CA -0.702 61.611 62.300 0.023 0.000 0.900 285 V CB 0.920 32.733 31.823 -0.018 0.000 0.983 285 V HN 0.348 nan 8.190 nan 0.000 0.459 286 K N 6.257 126.708 120.400 0.085 0.000 2.268 286 K HA 0.648 4.968 4.320 -0.001 0.000 0.276 286 K C -0.989 175.687 176.600 0.126 0.000 1.080 286 K CA -0.174 56.177 56.287 0.108 0.000 0.910 286 K CB 1.138 33.718 32.500 0.132 0.000 1.163 286 K HN 0.722 nan 8.250 nan 0.000 0.465 287 L N 4.137 125.427 121.223 0.111 0.000 2.365 287 L HA 0.553 4.893 4.340 -0.001 0.000 0.273 287 L C -0.423 176.527 176.870 0.133 0.000 1.000 287 L CA -0.773 54.140 54.840 0.122 0.000 0.819 287 L CB 1.616 43.726 42.059 0.085 0.000 1.284 287 L HN 0.623 nan 8.230 nan 0.000 0.418 288 K N 1.620 122.126 120.400 0.176 0.000 2.579 288 K HA 0.464 4.784 4.320 -0.001 0.000 0.284 288 K C -1.424 175.286 176.600 0.183 0.000 0.990 288 K CA -1.003 55.375 56.287 0.152 0.000 0.880 288 K CB 2.140 34.719 32.500 0.130 0.000 1.488 288 K HN 0.469 nan 8.250 nan 0.000 0.425 292 L N 0.050 121.403 121.223 0.217 0.000 2.275 292 L HA -0.006 4.334 4.340 -0.001 0.000 0.215 292 L C 1.537 178.539 176.870 0.219 0.000 1.119 292 L CA 1.293 56.350 54.840 0.362 0.000 0.790 292 L CB -0.404 41.880 42.059 0.375 0.000 0.919 292 L HN 0.570 nan 8.230 nan 0.000 0.443 293 Q N 0.481 120.332 119.800 0.085 0.000 2.364 293 Q HA -0.117 4.223 4.340 -0.001 0.000 0.209 293 Q C 1.254 177.275 176.000 0.035 0.000 0.977 293 Q CA 1.389 57.208 55.803 0.026 0.000 0.885 293 Q CB -0.282 28.449 28.738 -0.012 0.000 0.941 293 Q HN 0.603 nan 8.270 nan 0.000 0.464 294 D N -0.890 119.535 120.400 0.041 0.000 2.349 294 D HA -0.001 4.639 4.640 -0.001 0.000 0.214 294 D C -0.492 175.807 176.300 -0.002 0.000 1.063 294 D CA -0.075 53.924 54.000 -0.001 0.000 0.847 294 D CB 0.039 40.823 40.800 -0.026 0.000 0.933 294 D HN 0.132 nan 8.370 nan 0.000 0.513 295 F N 2.370 122.264 119.950 -0.094 0.000 2.504 295 F HA 0.203 4.729 4.527 -0.000 0.000 0.369 295 F C 0.147 175.916 175.800 -0.053 0.000 1.082 295 F CA -0.056 57.880 58.000 -0.106 0.000 1.216 295 F CB 0.303 39.341 39.000 0.062 0.000 1.108 295 F HN -0.402 nan 8.300 nan 0.000 0.554 296 K N 3.849 123.755 120.400 -0.825 0.000 2.498 296 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 296 K C -1.080 174.997 176.600 -0.872 0.000 0.933 296 K CA -0.989 54.847 56.287 -0.751 0.000 0.806 296 K CB 2.345 34.643 32.500 -0.336 0.000 1.301 296 K HN 0.657 nan 8.250 nan 0.000 0.432 297 T N 0.002 114.146 114.554 -0.682 0.000 2.868 297 T HA 0.343 4.692 4.350 -0.001 0.000 0.306 297 T C -0.758 173.864 174.700 -0.130 0.000 1.224 297 T CA -0.635 61.260 62.100 -0.342 0.000 1.012 297 T CB 0.992 69.718 68.868 -0.236 0.000 1.221 297 T HN 0.612 nan 8.240 nan 0.000 0.499 298 N N 1.494 120.195 118.700 0.001 0.000 2.184 298 N HA 0.133 4.873 4.740 -0.001 0.000 0.206 298 N C -0.336 175.261 175.510 0.144 0.000 1.151 298 N CA -0.165 52.916 53.050 0.051 0.000 0.878 298 N CB 0.792 39.297 38.487 0.029 0.000 1.014 298 N HN 0.457 nan 8.380 nan 0.000 0.512 299 K N 1.799 122.342 120.400 0.239 0.000 2.326 299 K HA 0.257 4.576 4.320 -0.001 0.000 0.275 299 K C 0.592 177.472 176.600 0.467 0.000 1.018 299 K CA 0.058 56.536 56.287 0.319 0.000 0.962 299 K CB 1.348 34.085 32.500 0.394 0.000 0.953 299 K HN 0.146 nan 8.250 nan 0.000 0.475 300 I N -1.128 119.600 120.570 0.263 0.000 2.822 300 I HA 0.337 4.507 4.170 -0.001 0.000 0.312 300 I C 0.134 176.191 176.117 -0.100 0.000 1.011 300 I CA -0.887 60.550 61.300 0.228 0.000 1.105 300 I CB 1.347 39.434 38.000 0.145 0.000 1.291 300 I HN 0.656 nan 8.210 nan 0.000 0.474 301 N N 1.761 120.339 118.700 -0.202 0.000 2.754 301 N HA -0.123 4.617 4.740 -0.001 0.000 0.248 301 N C -0.256 174.901 175.510 -0.588 0.000 1.093 301 N CA 0.998 53.883 53.050 -0.275 0.000 0.699 301 N CB -1.150 37.279 38.487 -0.097 0.000 1.016 301 N HN 1.169 nan 8.380 nan 0.000 0.552 302 G N -1.310 106.537 108.800 -1.589 0.000 2.537 302 G HA2 0.655 4.615 3.960 -0.001 0.000 0.297 302 G HA3 0.655 4.615 3.960 -0.001 0.000 0.297 302 G C -0.636 173.909 174.900 -0.591 0.000 1.310 302 G CA -0.157 43.935 45.100 -1.680 0.000 1.027 302 G HN 0.284 nan 8.290 nan 0.000 0.505 303 V N 0.210 120.030 119.914 -0.158 0.000 2.531 303 V HA 0.454 4.574 4.120 -0.001 0.000 0.301 303 V C -0.448 175.660 176.094 0.023 0.000 1.034 303 V CA -0.598 61.795 62.300 0.156 0.000 0.865 303 V CB 1.521 33.515 31.823 0.286 0.000 0.995 303 V HN 0.653 nan 8.190 nan 0.000 0.424 304 L N 6.375 127.644 121.223 0.078 0.000 2.313 304 L HA 0.718 5.057 4.340 -0.001 0.000 0.283 304 L C -1.125 175.552 176.870 -0.322 0.000 1.013 304 L CA -0.287 54.404 54.840 -0.248 0.000 0.816 304 L CB 1.149 43.014 42.059 -0.324 0.000 1.236 304 L HN 0.581 nan 8.230 nan 0.000 0.419 305 I N 4.145 124.352 120.570 -0.606 0.000 2.499 305 I HA 0.401 4.571 4.170 -0.001 0.000 0.288 305 I C -0.697 175.029 176.117 -0.652 0.000 1.048 305 I CA -0.395 60.566 61.300 -0.565 0.000 1.062 305 I CB 2.078 39.653 38.000 -0.708 0.000 1.238 305 I HN 0.547 nan 8.210 nan 0.000 0.426 306 S N 4.404 119.811 115.700 -0.490 0.000 2.571 306 S HA 0.424 4.894 4.470 -0.001 0.000 0.284 306 S C -1.001 173.446 174.600 -0.255 0.000 1.128 306 S CA -0.608 57.375 58.200 -0.362 0.000 0.970 306 S CB 1.515 64.596 63.200 -0.199 0.000 1.039 306 S HN 0.632 nan 8.310 nan 0.000 0.485 307 N N 4.912 123.532 118.700 -0.133 0.000 3.044 307 N HA 0.448 5.187 4.740 -0.001 0.000 0.254 307 N C -2.461 173.028 175.510 -0.035 0.000 1.253 307 N CA -1.818 51.242 53.050 0.017 0.000 0.944 307 N CB 0.900 39.506 38.487 0.199 0.000 1.217 307 N HN 0.422 nan 8.380 nan 0.000 0.498 308 P HA 0.343 nan 4.420 nan 0.000 0.277 308 P C -2.698 174.592 177.300 -0.015 0.000 1.271 308 P CA -1.312 61.797 63.100 0.016 0.000 0.795 308 P CB -0.293 31.488 31.700 0.134 0.000 1.101 309 P HA -0.020 nan 4.420 nan 0.000 0.261 309 P C -0.413 176.982 177.300 0.158 0.000 1.173 309 P CA 0.884 63.961 63.100 -0.039 0.000 0.760 309 P CB -0.213 31.464 31.700 -0.039 0.000 0.783 310 Y N 1.403 121.754 120.300 0.086 0.000 2.300 310 Y HA 0.452 5.002 4.550 -0.001 0.000 0.328 310 Y C 1.630 177.578 175.900 0.080 0.000 1.270 310 Y CA -0.861 57.305 58.100 0.110 0.000 1.352 310 Y CB -0.059 38.441 38.460 0.067 0.000 1.286 310 Y HN 0.361 nan 8.280 nan 0.000 0.536 311 G N -0.218 108.750 108.800 0.279 0.000 2.537 311 G HA2 0.380 4.339 3.960 -0.001 0.000 0.273 311 G HA3 0.380 4.339 3.960 -0.001 0.000 0.273 311 G C -0.357 174.610 174.900 0.111 0.000 1.189 311 G CA -0.513 44.674 45.100 0.146 0.000 0.881 311 G HN 0.828 nan 8.290 nan 0.000 0.535 312 E N -0.935 119.307 120.200 0.070 0.000 2.971 312 E HA -0.187 4.163 4.350 -0.001 0.000 0.278 312 E C 0.893 177.532 176.600 0.064 0.000 1.009 312 E CA 0.730 57.164 56.400 0.056 0.000 0.862 312 E CB -0.582 29.149 29.700 0.051 0.000 1.436 312 E HN 0.396 nan 8.360 nan 0.000 0.434 313 R N -0.552 119.993 120.500 0.075 0.000 2.642 313 R HA 0.374 4.714 4.340 -0.001 0.000 0.103 313 R C 1.944 178.275 176.300 0.052 0.000 1.144 313 R CA -0.217 55.929 56.100 0.075 0.000 0.955 313 R CB -0.799 29.571 30.300 0.116 0.000 0.817 313 R HN 0.009 nan 8.270 nan 0.000 0.381 314 L N 1.134 122.387 121.223 0.050 0.000 2.131 314 L HA -0.025 4.314 4.340 -0.001 0.000 0.210 314 L C 0.556 177.442 176.870 0.027 0.000 1.092 314 L CA 0.785 55.646 54.840 0.035 0.000 0.759 314 L CB -0.191 41.888 42.059 0.032 0.000 0.903 314 L HN 0.047 nan 8.230 nan 0.000 0.435 315 L N 0.697 121.932 121.223 0.020 0.000 2.309 315 L HA 0.215 4.555 4.340 -0.001 0.000 0.282 315 L C -0.087 176.778 176.870 -0.007 0.000 1.036 315 L CA -0.637 54.205 54.840 0.002 0.000 0.806 315 L CB 1.057 43.102 42.059 -0.022 0.000 1.220 315 L HN 0.067 nan 8.230 nan 0.000 0.429 316 D N 1.796 122.191 120.400 -0.009 0.000 2.378 316 D HA -0.063 4.577 4.640 -0.001 0.000 0.238 316 D C 0.148 176.430 176.300 -0.029 0.000 1.180 316 D CA -0.268 53.725 54.000 -0.011 0.000 0.895 316 D CB 0.863 41.659 40.800 -0.007 0.000 1.192 316 D HN 0.451 nan 8.370 nan 0.000 0.438 317 D N 0.482 120.870 120.400 -0.021 0.000 2.104 317 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 317 D C 1.843 178.115 176.300 -0.047 0.000 0.994 317 D CA 1.658 55.641 54.000 -0.028 0.000 0.830 317 D CB -0.223 40.572 40.800 -0.008 0.000 0.959 317 D HN 0.649 nan 8.370 nan 0.000 0.452 318 K N 0.610 120.988 120.400 -0.035 0.000 2.103 318 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 318 K C 1.890 178.454 176.600 -0.059 0.000 1.048 318 K CA 1.576 57.840 56.287 -0.039 0.000 0.930 318 K CB -0.077 32.408 32.500 -0.025 0.000 0.716 318 K HN 0.067 nan 8.250 nan 0.000 0.444 319 A N 0.312 123.094 122.820 -0.063 0.000 1.930 319 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 319 A C 2.214 179.709 177.584 -0.148 0.000 1.176 319 A CA 1.155 53.145 52.037 -0.078 0.000 0.632 319 A CB -0.402 18.568 19.000 -0.050 0.000 0.819 319 A HN 0.158 nan 8.150 nan 0.000 0.445 320 V N 0.804 120.603 119.914 -0.193 0.000 2.343 320 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 320 V C 2.098 177.893 176.094 -0.497 0.000 1.051 320 V CA 2.365 64.426 62.300 -0.398 0.000 1.036 320 V CB -0.736 30.875 31.823 -0.353 0.000 0.654 320 V HN 0.498 nan 8.190 nan 0.000 0.451 321 D N -0.096 120.162 120.400 -0.237 0.000 2.117 321 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 321 D C 2.052 178.305 176.300 -0.078 0.000 0.982 321 D CA 1.196 55.129 54.000 -0.112 0.000 0.828 321 D CB -0.206 40.569 40.800 -0.041 0.000 0.967 321 D HN 0.386 nan 8.370 nan 0.000 0.464 322 I N 0.405 120.920 120.570 -0.092 0.000 2.179 322 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 322 I C 2.304 178.378 176.117 -0.072 0.000 1.088 322 I CA 0.498 61.755 61.300 -0.070 0.000 1.357 322 I CB -0.120 37.843 38.000 -0.063 0.000 1.051 322 I HN 0.011 nan 8.210 nan 0.000 0.409 323 L N 0.219 121.372 121.223 -0.117 0.000 1.989 323 L HA -0.270 4.070 4.340 -0.001 0.000 0.211 323 L C 2.427 179.334 176.870 0.061 0.000 1.071 323 L CA 2.105 56.891 54.840 -0.090 0.000 0.749 323 L CB -0.931 41.024 42.059 -0.173 0.000 0.890 323 L HN 0.153 nan 8.230 nan 0.000 0.431 324 Y N 0.171 120.480 120.300 0.016 0.000 2.224 324 Y HA -0.185 4.365 4.550 -0.001 0.000 0.289 324 Y C 2.621 178.502 175.900 -0.033 0.000 1.146 324 Y CA 1.038 59.178 58.100 0.067 0.000 1.182 324 Y CB -1.353 37.165 38.460 0.097 0.000 0.983 324 Y HN 0.362 nan 8.280 nan 0.000 0.524 325 N N 0.524 119.265 118.700 0.070 0.000 2.104 325 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 325 N C 0.705 176.143 175.510 -0.120 0.000 1.024 325 N CA 0.955 53.971 53.050 -0.057 0.000 0.853 325 N CB -0.355 38.095 38.487 -0.061 0.000 1.008 325 N HN 0.492 nan 8.380 nan 0.000 0.424 329 E N 0.779 120.750 120.200 -0.382 0.000 2.077 329 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 329 E C 2.225 178.697 176.600 -0.213 0.000 0.989 329 E CA 1.874 58.120 56.400 -0.257 0.000 0.800 329 E CB -0.061 29.524 29.700 -0.192 0.000 0.746 329 E HN 0.358 nan 8.360 nan 0.000 0.452 330 T N 0.302 114.697 114.554 -0.264 0.000 2.821 330 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 330 T C 1.237 176.001 174.700 0.107 0.000 1.046 330 T CA 1.045 63.070 62.100 -0.125 0.000 1.139 330 T CB -0.180 68.569 68.868 -0.199 0.000 0.871 330 T HN 0.163 nan 8.240 nan 0.000 0.454 331 F N 1.177 121.085 119.950 -0.071 0.000 2.698 331 F HA 0.500 5.027 4.527 -0.001 0.000 0.295 331 F C 2.448 178.163 175.800 -0.142 0.000 1.124 331 F CA -0.932 57.027 58.000 -0.068 0.000 1.426 331 F CB -1.460 37.550 39.000 0.016 0.000 1.120 331 F HN 0.108 nan 8.300 nan 0.000 0.583 332 A N 1.515 124.305 122.820 -0.049 0.000 1.915 332 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 332 A C -0.173 177.381 177.584 -0.050 0.000 1.198 332 A CA 2.101 54.072 52.037 -0.110 0.000 0.647 332 A CB -2.132 16.770 19.000 -0.164 0.000 0.825 332 A HN 0.228 nan 8.150 nan 0.000 0.456 333 P HA 0.008 nan 4.420 nan 0.000 0.234 333 P C 0.223 177.499 177.300 -0.039 0.000 1.167 333 P CA 0.604 63.679 63.100 -0.042 0.000 0.763 333 P CB -0.138 31.523 31.700 -0.064 0.000 0.835 334 L N -0.383 120.810 121.223 -0.051 0.000 2.873 334 L HA 0.132 4.472 4.340 -0.001 0.000 0.236 334 L C 1.463 178.398 176.870 0.108 0.000 1.375 334 L CA -0.226 54.555 54.840 -0.099 0.000 1.239 334 L CB -0.313 41.555 42.059 -0.318 0.000 1.603 334 L HN -0.136 nan 8.230 nan 0.000 0.430 335 K N 0.314 120.782 120.400 0.114 0.000 2.152 335 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 335 K C 1.991 178.713 176.600 0.202 0.000 1.048 335 K CA 1.683 58.051 56.287 0.134 0.000 0.933 335 K CB -0.371 32.185 32.500 0.094 0.000 0.721 335 K HN 0.521 nan 8.250 nan 0.000 0.447 336 T N -3.532 111.196 114.554 0.290 0.000 3.060 336 T HA 0.050 4.400 4.350 -0.001 0.000 0.249 336 T C 0.360 175.266 174.700 0.344 0.000 1.079 336 T CA -0.519 61.749 62.100 0.281 0.000 1.013 336 T CB -0.085 68.927 68.868 0.240 0.000 0.975 336 T HN -0.039 nan 8.240 nan 0.000 0.518 337 W N 2.373 123.736 121.300 0.106 0.000 2.381 337 W HA 0.677 5.337 4.660 -0.001 0.000 0.329 337 W C 0.161 176.751 176.519 0.118 0.000 1.157 337 W CA -1.025 56.390 57.345 0.116 0.000 1.240 337 W CB 0.939 30.448 29.460 0.082 0.000 1.199 337 W HN -0.089 nan 8.180 nan 0.000 0.579 338 S N 2.045 117.955 115.700 0.349 0.000 2.562 338 S HA 0.440 4.910 4.470 -0.001 0.000 0.275 338 S C -0.459 174.227 174.600 0.143 0.000 1.281 338 S CA -0.715 57.628 58.200 0.237 0.000 1.045 338 S CB 0.693 64.137 63.200 0.408 0.000 0.962 338 S HN 0.351 nan 8.310 nan 0.000 0.503 339 Q N 1.356 121.082 119.800 -0.123 0.000 2.356 339 Q HA 0.556 4.896 4.340 -0.001 0.000 0.270 339 Q C -1.622 174.163 176.000 -0.358 0.000 1.058 339 Q CA -0.369 55.373 55.803 -0.102 0.000 0.802 339 Q CB 1.907 30.628 28.738 -0.028 0.000 1.303 339 Q HN 0.566 nan 8.270 nan 0.000 0.444 340 F N 2.660 122.590 119.950 -0.033 0.000 2.539 340 F HA 0.495 5.021 4.527 -0.000 0.000 0.328 340 F C -0.623 175.089 175.800 -0.147 0.000 1.148 340 F CA -0.870 57.087 58.000 -0.071 0.000 0.940 340 F CB 1.304 40.229 39.000 -0.126 0.000 1.194 340 F HN 0.291 nan 8.300 nan 0.000 0.438 341 I N 4.896 125.472 120.570 0.009 0.000 2.436 341 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 341 I C -1.034 174.980 176.117 -0.172 0.000 1.010 341 I CA -0.892 60.293 61.300 -0.192 0.000 1.098 341 I CB 1.747 39.448 38.000 -0.499 0.000 1.266 341 I HN 0.383 nan 8.210 nan 0.000 0.434 342 L N 5.932 127.068 121.223 -0.145 0.000 2.287 342 L HA 0.737 5.077 4.340 -0.001 0.000 0.287 342 L C -0.095 176.764 176.870 -0.018 0.000 1.022 342 L CA 0.544 55.358 54.840 -0.044 0.000 0.814 342 L CB 1.437 43.538 42.059 0.071 0.000 1.217 342 L HN 0.826 nan 8.230 nan 0.000 0.420 343 T N 2.192 116.690 114.554 -0.094 0.000 2.802 343 T HA 0.296 4.646 4.350 -0.001 0.000 0.311 343 T C 0.290 174.853 174.700 -0.228 0.000 1.405 343 T CA -0.280 61.751 62.100 -0.115 0.000 1.016 343 T CB 1.038 69.788 68.868 -0.197 0.000 1.352 343 T HN 0.681 nan 8.240 nan 0.000 0.498 344 N N 1.083 119.577 118.700 -0.343 0.000 2.353 344 N HA 0.050 4.790 4.740 -0.001 0.000 0.185 344 N C -0.052 175.432 175.510 -0.044 0.000 1.098 344 N CA -0.061 52.836 53.050 -0.254 0.000 0.872 344 N CB 0.018 38.303 38.487 -0.338 0.000 0.970 344 N HN 0.539 nan 8.380 nan 0.000 0.467 345 D N 1.683 122.116 120.400 0.055 0.000 2.344 345 D HA 0.028 4.668 4.640 -0.001 0.000 0.253 345 D C 0.934 177.329 176.300 0.157 0.000 1.255 345 D CA 0.043 54.132 54.000 0.148 0.000 0.894 345 D CB 0.982 41.972 40.800 0.316 0.000 1.067 345 D HN 0.297 nan 8.370 nan 0.000 0.492 346 T N 0.110 114.744 114.554 0.133 0.000 3.007 346 T HA -0.103 4.246 4.350 -0.001 0.000 0.270 346 T C 0.771 175.564 174.700 0.155 0.000 1.107 346 T CA 0.528 62.725 62.100 0.162 0.000 1.118 346 T CB 0.194 69.119 68.868 0.094 0.000 0.889 346 T HN 0.219 nan 8.240 nan 0.000 0.506 347 D N 0.145 120.619 120.400 0.124 0.000 2.358 347 D HA 0.216 4.856 4.640 -0.001 0.000 0.224 347 D C 0.914 177.245 176.300 0.051 0.000 1.123 347 D CA -0.307 53.745 54.000 0.086 0.000 0.833 347 D CB -0.252 40.595 40.800 0.078 0.000 0.946 347 D HN 0.315 nan 8.370 nan 0.000 0.505 348 F N 2.230 122.074 119.950 -0.177 0.000 2.091 348 F HA -0.237 4.289 4.527 -0.000 0.000 0.299 348 F C 1.950 177.595 175.800 -0.258 0.000 1.103 348 F CA 1.727 59.489 58.000 -0.396 0.000 1.228 348 F CB 0.098 38.540 39.000 -0.930 0.000 0.984 348 F HN -0.072 nan 8.300 nan 0.000 0.477 349 E N -0.577 119.446 120.200 -0.294 0.000 2.058 349 E HA -0.318 4.031 4.350 -0.001 0.000 0.194 349 E C 2.290 178.811 176.600 -0.132 0.000 0.997 349 E CA 1.761 58.064 56.400 -0.162 0.000 0.801 349 E CB -0.484 29.247 29.700 0.052 0.000 0.746 349 E HN 0.453 nan 8.360 nan 0.000 0.450 350 Q N 1.124 120.873 119.800 -0.085 0.000 2.084 350 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 350 Q C 1.890 177.829 176.000 -0.101 0.000 0.978 350 Q CA 2.003 57.767 55.803 -0.063 0.000 0.844 350 Q CB -0.179 28.545 28.738 -0.023 0.000 0.898 350 Q HN 0.317 nan 8.270 nan 0.000 0.426 351 K N -0.754 119.576 120.400 -0.117 0.000 2.057 351 K HA -0.019 4.301 4.320 -0.001 0.000 0.206 351 K C 1.895 178.400 176.600 -0.158 0.000 1.050 351 K CA 1.461 57.700 56.287 -0.080 0.000 0.935 351 K CB -0.354 32.188 32.500 0.070 0.000 0.715 351 K HN 0.413 nan 8.250 nan 0.000 0.439 352 F N 0.716 120.300 119.950 -0.610 0.000 2.234 352 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 352 F C 1.321 176.876 175.800 -0.409 0.000 1.087 352 F CA 1.569 59.149 58.000 -0.700 0.000 1.340 352 F CB -0.018 38.180 39.000 -1.337 0.000 1.031 352 F HN 0.252 nan 8.300 nan 0.000 0.500 353 G N 0.970 109.590 108.800 -0.300 0.000 2.141 353 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.231 353 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.231 353 G C 0.436 175.203 174.900 -0.222 0.000 0.984 353 G CA 0.154 45.095 45.100 -0.266 0.000 0.660 353 G HN 0.617 nan 8.290 nan 0.000 0.525 354 R N -0.061 120.364 120.500 -0.124 0.000 2.604 354 R HA 0.567 4.907 4.340 -0.001 0.000 0.281 354 R C -0.447 176.039 176.300 0.310 0.000 1.020 354 R CA -0.903 55.227 56.100 0.049 0.000 0.899 354 R CB 1.059 31.332 30.300 -0.045 0.000 1.205 354 R HN 0.092 nan 8.270 nan 0.000 0.450 355 K N 2.539 123.087 120.400 0.247 0.000 2.249 355 K HA 0.360 4.680 4.320 -0.001 0.000 0.280 355 K C -0.650 176.100 176.600 0.249 0.000 1.033 355 K CA -0.171 56.249 56.287 0.223 0.000 0.946 355 K CB 1.248 33.819 32.500 0.118 0.000 1.005 355 K HN 0.687 nan 8.250 nan 0.000 0.469 356 A N 3.324 126.169 122.820 0.041 0.000 2.371 356 A HA 0.080 4.400 4.320 -0.001 0.000 0.257 356 A C 0.332 177.791 177.584 -0.209 0.000 1.089 356 A CA -0.294 51.487 52.037 -0.426 0.000 0.794 356 A CB 0.318 19.036 19.000 -0.469 0.000 1.029 356 A HN 0.900 nan 8.150 nan 0.000 0.488 357 D N 0.294 120.536 120.400 -0.264 0.000 2.213 357 D HA 0.063 4.703 4.640 -0.001 0.000 0.205 357 D C 0.188 176.466 176.300 -0.036 0.000 0.961 357 D CA 1.312 55.282 54.000 -0.051 0.000 0.853 357 D CB 0.303 41.165 40.800 0.104 0.000 0.967 357 D HN 0.349 nan 8.370 nan 0.000 0.496 358 K N 0.377 120.678 120.400 -0.165 0.000 2.527 358 K HA 0.448 4.768 4.320 -0.001 0.000 0.260 358 K C -0.915 175.559 176.600 -0.210 0.000 0.937 358 K CA -0.535 55.694 56.287 -0.097 0.000 0.826 358 K CB 2.980 35.502 32.500 0.037 0.000 1.359 358 K HN -0.214 nan 8.250 nan 0.000 0.434 359 K N 1.247 121.539 120.400 -0.181 0.000 2.378 359 K HA 0.460 4.779 4.320 -0.001 0.000 0.252 359 K C -0.899 175.581 176.600 -0.201 0.000 0.931 359 K CA -0.709 55.404 56.287 -0.289 0.000 0.794 359 K CB 2.770 35.061 32.500 -0.348 0.000 1.181 359 K HN 0.426 nan 8.250 nan 0.000 0.425 360 R N 2.105 122.474 120.500 -0.218 0.000 2.561 360 R HA 0.263 4.603 4.340 -0.001 0.000 0.297 360 R C -1.275 174.919 176.300 -0.177 0.000 0.969 360 R CA -0.820 55.196 56.100 -0.140 0.000 0.879 360 R CB 1.314 31.573 30.300 -0.068 0.000 1.178 360 R HN 0.477 nan 8.270 nan 0.000 0.445 361 K N 5.742 126.056 120.400 -0.143 0.000 2.276 361 K HA 0.292 4.612 4.320 -0.001 0.000 0.285 361 K C -1.002 175.513 176.600 -0.141 0.000 1.062 361 K CA -0.272 55.909 56.287 -0.177 0.000 0.918 361 K CB 0.535 32.948 32.500 -0.146 0.000 1.055 361 K HN 0.490 nan 8.250 nan 0.000 0.477 362 L N 3.575 124.674 121.223 -0.206 0.000 2.235 362 L HA 0.522 4.862 4.340 -0.001 0.000 0.260 362 L C -1.023 175.658 176.870 -0.315 0.000 1.025 362 L CA -1.400 53.368 54.840 -0.120 0.000 0.836 362 L CB 1.179 43.208 42.059 -0.050 0.000 1.395 362 L HN 0.545 nan 8.230 nan 0.000 0.443 363 Y N -0.003 120.282 120.300 -0.025 0.000 2.361 363 Y HA 0.312 4.861 4.550 -0.000 0.000 0.337 363 Y C -0.221 175.673 175.900 -0.011 0.000 0.965 363 Y CA -0.655 57.431 58.100 -0.023 0.000 1.091 363 Y CB 1.697 40.148 38.460 -0.015 0.000 1.182 363 Y HN 0.367 nan 8.280 nan 0.000 0.450 364 N N 2.680 121.439 118.700 0.100 0.000 2.609 364 N HA 0.409 5.148 4.740 -0.001 0.000 0.234 364 N C 0.470 176.042 175.510 0.103 0.000 1.001 364 N CA 0.994 54.101 53.050 0.096 0.000 0.926 364 N CB 0.452 39.018 38.487 0.131 0.000 1.130 364 N HN 0.979 nan 8.380 nan 0.000 0.510 365 G N 2.756 111.605 108.800 0.080 0.000 2.561 365 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.289 365 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.289 365 G C 0.904 175.869 174.900 0.108 0.000 1.169 365 G CA 0.701 45.839 45.100 0.063 0.000 0.980 365 G HN 0.919 nan 8.290 nan 0.000 0.550 366 S N -0.318 115.441 115.700 0.098 0.000 2.496 366 S HA 0.411 4.881 4.470 -0.001 0.000 0.224 366 S C 1.059 175.784 174.600 0.208 0.000 0.996 366 S CA 1.258 59.529 58.200 0.118 0.000 0.927 366 S CB 0.233 63.475 63.200 0.070 0.000 0.774 366 S HN 1.342 nan 8.310 nan 0.000 0.524 367 L N 3.348 124.663 121.223 0.153 0.000 2.313 367 L HA 0.405 4.745 4.340 -0.001 0.000 0.282 367 L C 0.131 176.981 176.870 -0.033 0.000 1.092 367 L CA -0.243 54.635 54.840 0.064 0.000 0.831 367 L CB 0.543 42.607 42.059 0.009 0.000 1.159 367 L HN -0.021 nan 8.230 nan 0.000 0.442 368 K N 5.166 125.465 120.400 -0.167 0.000 2.368 368 K HA 0.395 4.714 4.320 -0.001 0.000 0.282 368 K C -1.172 175.184 176.600 -0.407 0.000 1.035 368 K CA -0.082 55.871 56.287 -0.556 0.000 0.973 368 K CB 0.489 32.688 32.500 -0.501 0.000 0.957 368 K HN 0.564 nan 8.250 nan 0.000 0.474 369 V N 0.474 120.128 119.914 -0.432 0.000 3.049 369 V HA 0.524 4.644 4.120 -0.001 0.000 0.309 369 V C -0.797 175.122 176.094 -0.292 0.000 1.148 369 V CA -1.131 60.966 62.300 -0.337 0.000 0.990 369 V CB 2.207 33.837 31.823 -0.322 0.000 1.039 369 V HN 0.655 nan 8.190 nan 0.000 0.430 370 D N 2.387 122.634 120.400 -0.255 0.000 2.256 370 D HA 0.497 5.137 4.640 -0.001 0.000 0.246 370 D C -0.959 175.119 176.300 -0.370 0.000 1.042 370 D CA -0.257 53.526 54.000 -0.362 0.000 0.841 370 D CB 2.957 43.444 40.800 -0.522 0.000 1.223 370 D HN 0.595 nan 8.370 nan 0.000 0.470 371 L N 3.330 124.347 121.223 -0.343 0.000 2.268 371 L HA 0.224 4.564 4.340 -0.001 0.000 0.289 371 L C -1.271 175.384 176.870 -0.358 0.000 1.064 371 L CA -0.316 54.393 54.840 -0.218 0.000 0.824 371 L CB -0.144 41.868 42.059 -0.078 0.000 1.202 371 L HN 0.217 nan 8.230 nan 0.000 0.433 372 Y N 3.851 124.029 120.300 -0.204 0.000 2.336 372 Y HA 0.437 4.987 4.550 -0.000 0.000 0.335 372 Y C 0.164 175.769 175.900 -0.491 0.000 1.046 372 Y CA -0.206 57.693 58.100 -0.335 0.000 1.198 372 Y CB 0.814 39.158 38.460 -0.193 0.000 1.182 372 Y HN 0.512 nan 8.280 nan 0.000 0.502 373 Q N 4.226 123.640 119.800 -0.644 0.000 2.333 373 Q HA 0.492 4.832 4.340 -0.001 0.000 0.268 373 Q C -1.659 173.680 176.000 -1.102 0.000 1.007 373 Q CA -0.586 54.703 55.803 -0.857 0.000 0.810 373 Q CB 1.735 30.140 28.738 -0.556 0.000 1.264 373 Q HN 0.558 nan 8.270 nan 0.000 0.452 374 F N 1.816 121.295 119.950 -0.786 0.000 2.460 374 F HA 0.400 4.927 4.527 -0.001 0.000 0.341 374 F C -0.739 174.756 175.800 -0.507 0.000 1.130 374 F CA -0.953 56.782 58.000 -0.441 0.000 0.962 374 F CB 0.915 39.838 39.000 -0.129 0.000 1.171 374 F HN 0.436 nan 8.300 nan 0.000 0.436 375 Y N 1.378 121.720 120.300 0.071 0.000 2.310 375 Y HA 0.559 5.109 4.550 -0.001 0.000 0.326 375 Y C 0.894 176.869 175.900 0.125 0.000 1.151 375 Y CA -1.094 57.049 58.100 0.072 0.000 1.195 375 Y CB 1.159 39.661 38.460 0.070 0.000 1.210 375 Y HN 0.699 nan 8.280 nan 0.000 0.483 376 G N 1.988 110.977 108.800 0.314 0.000 2.572 376 G HA2 0.384 4.344 3.960 -0.001 0.000 0.261 376 G HA3 0.384 4.344 3.960 -0.001 0.000 0.261 376 G C -0.843 174.176 174.900 0.200 0.000 1.197 376 G CA -0.586 44.663 45.100 0.248 0.000 0.870 376 G HN 0.463 nan 8.290 nan 0.000 0.548 377 Q N -0.117 119.781 119.800 0.162 0.000 2.321 377 Q HA 0.244 4.584 4.340 -0.001 0.000 0.270 377 Q C -0.271 175.790 176.000 0.102 0.000 1.032 377 Q CA -0.706 55.169 55.803 0.120 0.000 0.784 377 Q CB 2.747 31.549 28.738 0.107 0.000 1.264 377 Q HN 0.713 nan 8.270 nan 0.000 0.448 378 R N 1.055 121.602 120.500 0.079 0.000 2.590 378 R HA 0.226 4.566 4.340 -0.001 0.000 0.274 378 R C 0.068 176.403 176.300 0.057 0.000 1.061 378 R CA -0.191 55.948 56.100 0.065 0.000 1.081 378 R CB 0.611 30.938 30.300 0.045 0.000 0.984 378 R HN 0.444 nan 8.270 nan 0.000 0.448 379 V N 1.547 121.494 119.914 0.055 0.000 2.498 379 V HA 0.574 4.694 4.120 -0.001 0.000 0.279 379 V C 0.210 176.325 176.094 0.034 0.000 1.048 379 V CA -0.177 62.150 62.300 0.046 0.000 0.967 379 V CB 0.719 32.571 31.823 0.047 0.000 0.988 379 V HN 0.937 nan 8.190 nan 0.000 0.473 380 K N 0.000 120.417 120.400 0.029 0.000 2.780 380 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 380 K CA 0.000 56.300 56.287 0.022 0.000 0.838 380 K CB 0.000 32.511 32.500 0.019 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543