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 2w8h_1_E DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LXPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.118 176.117 0.002 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.368 nan 4.420 nan 0.000 0.258 25 P C 0.249 177.551 177.300 0.003 0.000 1.563 25 P CA 0.449 63.551 63.100 0.003 0.000 1.241 25 P CB 0.001 31.703 31.700 0.003 0.000 1.811 26 G N 1.200 110.002 108.800 0.003 0.000 2.439 26 G HA2 0.109 4.069 3.960 -0.000 0.000 0.186 26 G HA3 0.109 4.069 3.960 -0.000 0.000 0.186 26 G C -1.700 173.201 174.900 0.003 0.000 1.260 26 G CA -0.631 44.471 45.100 0.003 0.000 1.020 26 G HN 0.369 nan 8.290 nan 0.000 0.470 27 Q N -1.194 118.608 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.994 4.340 -0.000 0.000 0.296 27 Q C -0.666 175.336 176.000 0.002 0.000 1.056 27 Q CA -0.621 55.183 55.803 0.002 0.000 0.778 27 Q CB 2.770 31.509 28.738 0.003 0.000 1.497 27 Q HN 1.543 nan 8.270 nan 0.000 0.443 28 G N 0.570 109.371 108.800 0.002 0.000 2.658 28 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 28 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 28 G C -2.268 172.632 174.900 0.000 0.000 1.481 28 G CA -0.498 44.602 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.113 123.336 121.223 0.000 0.000 2.409 29 L HA 0.669 5.009 4.340 -0.000 0.000 0.272 29 L C -0.897 175.972 176.870 -0.001 0.000 0.980 29 L CA -0.992 53.848 54.840 -0.000 0.000 0.826 29 L CB 2.139 44.198 42.059 -0.000 0.000 1.268 29 L HN 0.819 nan 8.230 nan 0.000 0.407 30 N N 0.792 119.491 118.700 -0.001 0.000 2.701 30 N HA 0.510 5.250 4.740 -0.000 0.000 0.290 30 N C -0.580 174.929 175.510 -0.001 0.000 1.338 30 N CA -0.399 52.650 53.050 -0.001 0.000 0.799 30 N CB 1.682 40.168 38.487 -0.002 0.000 1.491 30 N HN 0.299 nan 8.380 nan 0.000 0.540 31 S N -1.716 113.983 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.763 4.470 -0.000 0.000 0.251 31 S C 0.230 174.829 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.739 58.200 -0.001 0.000 1.067 31 S CB -0.532 62.669 63.200 0.001 0.000 1.002 31 S HN 0.311 nan 8.310 nan 0.000 0.574 32 L N 1.156 122.378 121.223 -0.002 0.000 2.298 32 L HA 0.422 4.762 4.340 -0.000 0.000 0.209 32 L C 2.567 179.436 176.870 -0.002 0.000 1.084 32 L CA 1.083 55.921 54.840 -0.003 0.000 0.816 32 L CB -0.276 41.781 42.059 -0.003 0.000 0.967 32 L HN 0.252 nan 8.230 nan 0.000 0.460 33 R N -0.298 120.201 120.500 -0.002 0.000 2.299 33 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 33 R C 0.188 176.487 176.300 -0.001 0.000 0.971 33 R CA 0.245 56.344 56.100 -0.002 0.000 1.030 33 R CB 0.168 30.467 30.300 -0.001 0.000 0.932 33 R HN 0.298 nan 8.270 nan 0.000 0.477 34 K N 0.641 121.041 120.400 -0.001 0.000 2.106 34 K HA 0.126 4.445 4.320 -0.000 0.000 0.246 34 K C -0.204 176.395 176.600 -0.001 0.000 0.987 34 K CA -0.783 55.504 56.287 -0.001 0.000 0.904 34 K CB 0.662 33.161 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.263 119.963 118.700 -0.000 0.000 2.555 35 N HA 0.055 4.795 4.740 -0.000 0.000 0.244 35 N C -1.117 174.394 175.510 0.001 0.000 1.114 35 N CA -0.197 52.853 53.050 -0.000 0.000 0.963 35 N CB 0.311 38.797 38.487 -0.000 0.000 1.276 35 N HN 0.247 nan 8.380 nan 0.000 0.510 36 V N 4.417 124.332 119.914 0.001 0.000 2.302 36 V HA 0.048 4.168 4.120 -0.000 0.000 0.244 36 V C 0.386 176.483 176.094 0.005 0.000 1.160 36 V CA -0.550 61.752 62.300 0.003 0.000 1.127 36 V CB -0.136 31.689 31.823 0.003 0.000 1.253 36 V HN 0.303 nan 8.190 nan 0.000 0.496 37 V N 5.011 124.928 119.914 0.005 0.000 2.493 37 V HA 0.023 4.143 4.120 -0.000 0.000 0.292 37 V C 0.960 177.059 176.094 0.009 0.000 1.016 37 V CA 0.081 62.384 62.300 0.005 0.000 1.097 37 V CB 0.171 31.995 31.823 0.003 0.000 0.947 37 V HN 0.730 nan 8.190 nan 0.000 0.479 38 E N 4.826 125.031 120.200 0.008 0.000 2.366 38 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 38 E C -0.533 176.075 176.600 0.013 0.000 1.051 38 E CA -0.166 56.241 56.400 0.012 0.000 0.884 38 E CB 1.560 31.266 29.700 0.009 0.000 1.006 38 E HN 0.474 nan 8.360 nan 0.000 0.417 39 L N 2.246 123.481 121.223 0.020 0.000 2.309 39 L HA 0.294 4.634 4.340 -0.000 0.000 0.261 39 L C -1.728 175.156 176.870 0.023 0.000 1.021 39 L CA -2.091 52.760 54.840 0.018 0.000 0.823 39 L CB 1.596 43.666 42.059 0.018 0.000 1.366 39 L HN 0.215 nan 8.230 nan 0.000 0.423 40 P HA -0.163 nan 4.420 nan 0.000 0.219 40 P C -0.087 177.231 177.300 0.030 0.000 1.144 40 P CA 1.311 64.421 63.100 0.017 0.000 0.806 40 P CB 0.017 31.723 31.700 0.010 0.000 0.771 41 D N -3.246 117.181 120.400 0.045 0.000 2.837 41 D HA 0.110 4.750 4.640 -0.000 0.000 0.340 41 D C 0.495 176.890 176.300 0.157 0.000 1.451 41 D CA -0.185 53.865 54.000 0.084 0.000 0.798 41 D CB -0.551 40.291 40.800 0.070 0.000 1.169 41 D HN -0.172 nan 8.370 nan 0.000 0.449 42 S N 0.768 116.538 115.700 0.116 0.000 2.447 42 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 42 S C 0.994 175.660 174.600 0.110 0.000 1.006 42 S CA 1.097 59.382 58.200 0.142 0.000 0.957 42 S CB -0.040 63.201 63.200 0.068 0.000 0.773 42 S HN 0.542 nan 8.310 nan 0.000 0.507 43 D N 0.683 121.115 120.400 0.054 0.000 2.491 43 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 43 D C 0.188 176.443 176.300 -0.075 0.000 1.183 43 D CA -0.742 53.227 54.000 -0.052 0.000 0.827 43 D CB -1.217 39.563 40.800 -0.034 0.000 0.989 43 D HN 0.524 nan 8.370 nan 0.000 0.494 44 Y N -0.464 119.825 120.300 -0.018 0.000 2.805 44 Y HA 0.210 4.760 4.550 -0.000 0.000 0.337 44 Y C 0.209 176.096 175.900 -0.021 0.000 1.252 44 Y CA -0.715 57.374 58.100 -0.019 0.000 1.515 44 Y CB 0.381 38.829 38.460 -0.020 0.000 1.305 44 Y HN -0.225 nan 8.280 nan 0.000 0.600 45 D N 5.164 125.592 120.400 0.047 0.000 2.479 45 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 45 D C 0.697 177.041 176.300 0.073 0.000 1.131 45 D CA -0.350 53.639 54.000 -0.018 0.000 0.916 45 D CB 0.675 41.468 40.800 -0.013 0.000 1.022 45 D HN 0.768 nan 8.370 nan 0.000 0.515 46 L N 3.637 124.918 121.223 0.096 0.000 2.021 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 46 L C 1.226 178.134 176.870 0.063 0.000 1.074 46 L CA 1.980 56.925 54.840 0.174 0.000 0.760 46 L CB -0.199 41.952 42.059 0.155 0.000 0.889 46 L HN 0.298 nan 8.230 nan 0.000 0.433 47 D N -0.802 119.605 120.400 0.013 0.000 2.371 47 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 47 D C 1.514 177.812 176.300 -0.004 0.000 0.986 47 D CA 0.527 54.522 54.000 -0.008 0.000 0.899 47 D CB 0.051 40.836 40.800 -0.026 0.000 0.902 47 D HN 0.388 nan 8.370 nan 0.000 0.530 48 K N 0.043 120.449 120.400 0.010 0.000 2.358 48 K HA 0.222 4.542 4.320 -0.000 0.000 0.197 48 K C 1.281 177.890 176.600 0.016 0.000 1.025 48 K CA -0.041 56.250 56.287 0.007 0.000 1.104 48 K CB 1.034 33.539 32.500 0.008 0.000 0.855 48 K HN 0.205 nan 8.250 nan 0.000 0.531 49 L N 0.952 122.191 121.223 0.026 0.000 2.959 49 L HA 0.160 4.500 4.340 -0.000 0.000 0.259 49 L C 0.240 177.122 176.870 0.019 0.000 1.185 49 L CA -0.305 54.551 54.840 0.027 0.000 0.998 49 L CB 0.876 42.959 42.059 0.040 0.000 1.337 49 L HN -0.200 nan 8.230 nan 0.000 0.555 50 V N -4.000 115.920 119.914 0.010 0.000 3.074 50 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 50 V C -1.030 175.059 176.094 -0.008 0.000 1.117 50 V CA -0.752 61.554 62.300 0.009 0.000 1.014 50 V CB 2.286 34.111 31.823 0.004 0.000 1.057 50 V HN 0.063 nan 8.190 nan 0.000 0.438 51 N N 1.316 120.017 118.700 0.003 0.000 2.531 51 N HA 0.527 5.267 4.740 -0.000 0.000 0.268 51 N C -0.769 174.679 175.510 -0.103 0.000 1.023 51 N CA -0.223 52.792 53.050 -0.058 0.000 0.896 51 N CB 1.699 40.219 38.487 0.055 0.000 1.233 51 N HN 0.668 nan 8.380 nan 0.000 0.512 52 V N 2.695 122.497 119.914 -0.186 0.000 2.583 52 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 52 V C -0.535 175.378 176.094 -0.301 0.000 1.051 52 V CA -0.163 62.063 62.300 -0.122 0.000 1.010 52 V CB -0.044 31.763 31.823 -0.027 0.000 0.988 52 V HN 0.454 nan 8.190 nan 0.000 0.478 53 Y N 4.266 124.488 120.300 -0.130 0.000 2.391 53 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 53 Y C -2.377 173.531 175.900 0.013 0.000 0.965 53 Y CA -2.683 55.387 58.100 -0.050 0.000 1.067 53 Y CB 2.175 40.612 38.460 -0.040 0.000 1.199 53 Y HN 0.475 nan 8.280 nan 0.000 0.450 54 P HA 0.068 nan 4.420 nan 0.000 0.271 54 P C -0.351 177.019 177.300 0.118 0.000 1.220 54 P CA -0.199 62.953 63.100 0.086 0.000 0.768 54 P CB 0.610 32.341 31.700 0.052 0.000 0.848 55 M N 3.975 123.599 119.600 0.041 0.000 2.685 55 M HA 0.081 4.561 4.480 -0.000 0.000 0.316 55 M C -0.106 176.200 176.300 0.010 0.000 1.523 55 M CA 0.273 55.572 55.300 -0.001 0.000 1.472 55 M CB -0.667 31.837 32.600 -0.160 0.000 1.525 55 M HN 0.368 nan 8.290 nan 0.000 0.471 56 T N 1.750 116.338 114.554 0.057 0.000 2.925 56 T HA 0.532 4.881 4.350 -0.000 0.000 0.285 56 T C -2.210 172.519 174.700 0.049 0.000 1.021 56 T CA -1.903 60.225 62.100 0.047 0.000 1.042 56 T CB 1.399 70.304 68.868 0.061 0.000 1.037 56 T HN 0.307 nan 8.240 nan 0.000 0.481 57 P HA 0.016 nan 4.420 nan 0.000 0.218 57 P C 1.618 178.942 177.300 0.041 0.000 1.146 57 P CA 1.144 64.265 63.100 0.034 0.000 0.813 57 P CB -0.253 31.462 31.700 0.024 0.000 0.778 58 G N -0.755 108.073 108.800 0.047 0.000 2.551 58 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 58 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 58 G C 1.353 176.290 174.900 0.062 0.000 1.137 58 G CA 0.108 45.237 45.100 0.049 0.000 0.798 58 G HN 0.239 nan 8.290 nan 0.000 0.536 59 L N 0.741 122.013 121.223 0.082 0.000 2.109 59 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 59 L C 2.421 179.342 176.870 0.085 0.000 1.086 59 L CA 1.212 56.113 54.840 0.102 0.000 0.760 59 L CB -0.200 41.949 42.059 0.149 0.000 0.910 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 I N -0.076 120.544 120.570 0.083 0.000 2.179 60 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 60 I C 1.972 178.109 176.117 0.033 0.000 1.088 60 I CA 1.310 62.654 61.300 0.073 0.000 1.357 60 I CB -1.497 36.546 38.000 0.072 0.000 1.051 60 I HN 0.320 nan 8.210 nan 0.000 0.409 61 D N 0.222 120.641 120.400 0.031 0.000 2.310 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.212 61 D C 2.142 178.451 176.300 0.015 0.000 0.965 61 D CA 0.707 54.718 54.000 0.019 0.000 0.879 61 D CB 0.115 40.928 40.800 0.022 0.000 0.921 61 D HN 0.501 nan 8.370 nan 0.000 0.510 62 Q N -0.145 119.668 119.800 0.022 0.000 2.084 62 Q HA 0.040 4.380 4.340 -0.000 0.000 0.194 62 Q C 2.286 178.283 176.000 -0.005 0.000 0.969 62 Q CA 0.317 56.130 55.803 0.017 0.000 0.829 62 Q CB 0.163 28.921 28.738 0.033 0.000 0.904 62 Q HN 0.199 nan 8.270 nan 0.000 0.464 63 L N 0.763 121.976 121.223 -0.017 0.000 2.217 63 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 63 L C 1.268 178.091 176.870 -0.079 0.000 1.107 63 L CA 0.180 54.981 54.840 -0.065 0.000 0.783 63 L CB -0.305 41.684 42.059 -0.117 0.000 0.919 63 L HN 0.180 nan 8.230 nan 0.000 0.442 64 R N 2.016 122.484 120.500 -0.054 0.000 2.504 64 R HA -0.061 4.278 4.340 -0.000 0.000 0.302 64 R C -2.075 174.196 176.300 -0.048 0.000 0.893 64 R CA -1.012 55.057 56.100 -0.051 0.000 1.138 64 R CB 0.024 30.310 30.300 -0.023 0.000 0.880 64 R HN -0.055 nan 8.270 nan 0.000 0.415 65 P HA -0.059 nan 4.420 nan 0.000 0.266 65 P C -0.952 176.334 177.300 -0.024 0.000 1.195 65 P CA 0.107 63.178 63.100 -0.048 0.000 0.768 65 P CB 0.585 32.252 31.700 -0.055 0.000 0.838 66 E N 3.999 124.188 120.200 -0.018 0.000 2.265 66 E HA 0.161 4.511 4.350 -0.000 0.000 0.272 66 E C -1.913 174.685 176.600 -0.003 0.000 1.067 66 E CA -1.717 54.677 56.400 -0.009 0.000 0.900 66 E CB -0.729 28.965 29.700 -0.009 0.000 1.017 66 E HN 0.284 nan 8.360 nan 0.000 0.431 67 P HA -0.066 nan 4.420 nan 0.000 0.261 67 P C -1.170 176.127 177.300 -0.005 0.000 1.173 67 P CA 0.063 63.165 63.100 0.004 0.000 0.760 67 P CB 0.455 32.155 31.700 -0.001 0.000 0.783 68 V N 5.190 125.100 119.914 -0.006 0.000 2.334 68 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 68 V C 0.753 176.807 176.094 -0.068 0.000 1.040 68 V CA -0.452 61.823 62.300 -0.042 0.000 0.866 68 V CB -0.018 31.766 31.823 -0.066 0.000 1.019 68 V HN 0.416 nan 8.190 nan 0.000 0.468 69 I N 2.073 122.607 120.570 -0.059 0.000 2.918 69 I HA 0.878 5.048 4.170 -0.000 0.000 0.316 69 I C 0.568 176.640 176.117 -0.075 0.000 1.001 69 I CA -0.813 60.452 61.300 -0.059 0.000 1.142 69 I CB 1.344 39.320 38.000 -0.040 0.000 1.356 69 I HN 0.504 nan 8.210 nan 0.000 0.524 70 A N 3.495 126.274 122.820 -0.068 0.000 2.396 70 A HA 0.459 4.779 4.320 -0.000 0.000 0.279 70 A C 0.103 177.652 177.584 -0.058 0.000 1.165 70 A CA -0.370 51.625 52.037 -0.070 0.000 0.824 70 A CB -0.101 18.862 19.000 -0.061 0.000 1.100 70 A HN 0.804 nan 8.150 nan 0.000 0.516 71 R N 1.545 122.007 120.500 -0.063 0.000 2.856 71 R HA 0.694 5.034 4.340 -0.000 0.000 0.258 71 R C -0.449 175.818 176.300 -0.055 0.000 1.066 71 R CA -0.626 55.441 56.100 -0.054 0.000 1.045 71 R CB 1.892 32.160 30.300 -0.054 0.000 1.178 71 R HN 0.649 nan 8.270 nan 0.000 0.499 72 S N 0.436 116.107 115.700 -0.048 0.000 2.621 72 S HA 0.305 4.775 4.470 -0.000 0.000 0.302 72 S C -0.684 173.884 174.600 -0.053 0.000 1.093 72 S CA -0.688 57.483 58.200 -0.049 0.000 1.017 72 S CB 1.264 64.441 63.200 -0.039 0.000 1.077 72 S HN 0.468 nan 8.310 nan 0.000 0.517 73 N N 1.774 120.438 118.700 -0.059 0.000 2.851 73 N HA 0.378 5.117 4.740 -0.000 0.000 0.248 73 N C -2.387 173.094 175.510 -0.048 0.000 1.221 73 N CA -2.092 50.919 53.050 -0.065 0.000 0.847 73 N CB 1.159 39.587 38.487 -0.099 0.000 1.150 73 N HN 0.151 nan 8.380 nan 0.000 0.507 74 P HA -0.026 nan 4.420 nan 0.000 0.221 74 P C 1.003 178.294 177.300 -0.015 0.000 1.150 74 P CA 0.930 64.016 63.100 -0.022 0.000 0.800 74 P CB 0.668 32.359 31.700 -0.016 0.000 0.787 75 Q N -0.623 119.168 119.800 -0.016 0.000 2.061 75 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 75 Q C 2.055 178.055 176.000 -0.000 0.000 0.984 75 Q CA 1.312 57.113 55.803 -0.003 0.000 0.846 75 Q CB -1.412 27.325 28.738 -0.003 0.000 0.902 75 Q HN 0.168 nan 8.270 nan 0.000 0.421 76 L N 0.692 121.901 121.223 -0.024 0.000 2.017 76 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 76 L C 1.287 178.146 176.870 -0.018 0.000 1.073 76 L CA 1.961 56.785 54.840 -0.027 0.000 0.745 76 L CB -0.723 41.292 42.059 -0.072 0.000 0.894 76 L HN 0.164 nan 8.230 nan 0.000 0.432 77 D N -0.225 120.160 120.400 -0.025 0.000 2.228 77 D HA -0.185 4.455 4.640 -0.000 0.000 0.203 77 D C 1.767 178.067 176.300 0.001 0.000 0.988 77 D CA 1.031 55.020 54.000 -0.019 0.000 0.864 77 D CB -0.181 40.606 40.800 -0.022 0.000 0.928 77 D HN 0.455 nan 8.370 nan 0.000 0.469 78 N N -0.004 118.702 118.700 0.010 0.000 2.207 78 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 78 N C 1.866 177.402 175.510 0.044 0.000 1.020 78 N CA 0.220 53.285 53.050 0.024 0.000 0.858 78 N CB -0.289 38.212 38.487 0.024 0.000 0.991 78 N HN 0.110 nan 8.380 nan 0.000 0.427 79 L N 1.300 122.555 121.223 0.054 0.000 1.989 79 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 79 L C 2.232 179.167 176.870 0.109 0.000 1.071 79 L CA 1.205 56.100 54.840 0.092 0.000 0.749 79 L CB -1.029 41.093 42.059 0.104 0.000 0.890 79 L HN 0.145 nan 8.230 nan 0.000 0.431 80 L N -0.928 120.329 121.223 0.057 0.000 2.127 80 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 80 L C 2.541 179.456 176.870 0.076 0.000 1.089 80 L CA 1.279 56.142 54.840 0.039 0.000 0.757 80 L CB -0.582 41.455 42.059 -0.037 0.000 0.899 80 L HN 0.287 nan 8.230 nan 0.000 0.434 81 K N 0.208 120.641 120.400 0.056 0.000 2.148 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 81 K C 1.743 178.385 176.600 0.069 0.000 1.050 81 K CA 1.408 57.725 56.287 0.050 0.000 0.942 81 K CB 0.120 32.639 32.500 0.031 0.000 0.724 81 K HN 0.334 nan 8.250 nan 0.000 0.446 82 S N -0.794 114.956 115.700 0.083 0.000 2.574 82 S HA 0.071 4.541 4.470 -0.000 0.000 0.242 82 S C -0.112 174.540 174.600 0.088 0.000 0.982 82 S CA -0.873 57.370 58.200 0.072 0.000 0.977 82 S CB -0.332 62.899 63.200 0.052 0.000 0.814 82 S HN 0.256 nan 8.310 nan 0.000 0.464 83 Y N 2.652 122.960 120.300 0.012 0.000 2.610 83 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 83 Y C 0.297 176.216 175.900 0.031 0.000 1.201 83 Y CA 0.383 58.489 58.100 0.011 0.000 1.465 83 Y CB 0.350 38.800 38.460 -0.015 0.000 1.283 83 Y HN 0.461 nan 8.280 nan 0.000 0.563 84 E N 4.617 124.331 120.200 -0.810 0.000 2.366 84 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 84 E C -2.253 173.999 176.600 -0.580 0.000 0.923 84 E CA -0.918 55.187 56.400 -0.491 0.000 0.761 84 E CB 1.282 30.860 29.700 -0.203 0.000 1.231 84 E HN 0.600 nan 8.360 nan 0.000 0.443 85 Y N 3.057 123.161 120.300 -0.326 0.000 2.360 85 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 85 Y C -0.912 174.958 175.900 -0.051 0.000 1.039 85 Y CA -0.570 57.443 58.100 -0.145 0.000 1.109 85 Y CB 0.994 39.494 38.460 0.065 0.000 1.201 85 Y HN 0.408 nan 8.280 nan 0.000 0.458 86 R N 7.161 127.210 120.500 -0.752 0.000 2.480 86 R HA 0.447 4.787 4.340 -0.000 0.000 0.306 86 R C -0.920 174.950 176.300 -0.717 0.000 0.958 86 R CA -0.966 54.815 56.100 -0.532 0.000 0.861 86 R CB 1.789 31.911 30.300 -0.297 0.000 1.171 86 R HN 0.735 nan 8.270 nan 0.000 0.445 87 I N 1.827 122.187 120.570 -0.350 0.000 2.845 87 I HA -0.001 4.169 4.170 -0.000 0.000 0.296 87 I C 1.090 177.113 176.117 -0.158 0.000 1.216 87 I CA 0.747 61.949 61.300 -0.164 0.000 1.438 87 I CB 0.365 38.346 38.000 -0.033 0.000 1.342 87 I HN 0.698 nan 8.210 nan 0.000 0.577 88 G N 4.607 113.357 108.800 -0.084 0.000 2.569 88 G HA2 0.546 4.506 3.960 -0.000 0.000 0.300 88 G HA3 0.546 4.506 3.960 -0.000 0.000 0.300 88 G C -0.839 174.039 174.900 -0.036 0.000 1.269 88 G CA -0.674 44.381 45.100 -0.076 0.000 0.959 88 G HN 0.367 nan 8.290 nan 0.000 0.478 89 V N 0.925 120.819 119.914 -0.033 0.000 2.644 89 V HA 0.370 4.490 4.120 -0.000 0.000 0.305 89 V C 1.686 177.759 176.094 -0.035 0.000 1.053 89 V CA 2.213 64.504 62.300 -0.014 0.000 1.186 89 V CB 0.454 32.278 31.823 0.001 0.000 0.895 89 V HN 1.968 nan 8.190 nan 0.000 0.490 90 G N 3.901 112.668 108.800 -0.055 0.000 2.349 90 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.213 90 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.213 90 G C -0.015 174.752 174.900 -0.221 0.000 1.044 90 G CA -0.019 44.989 45.100 -0.153 0.000 0.633 90 G HN 0.685 nan 8.290 nan 0.000 0.506 91 D N 0.960 121.288 120.400 -0.120 0.000 2.548 91 D HA 0.373 5.013 4.640 -0.000 0.000 0.231 91 D C 0.636 176.834 176.300 -0.171 0.000 1.142 91 D CA 0.489 54.410 54.000 -0.131 0.000 0.866 91 D CB 1.316 42.082 40.800 -0.056 0.000 1.190 91 D HN 0.388 nan 8.370 nan 0.000 0.469 92 V N 3.166 122.960 119.914 -0.201 0.000 2.394 92 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 92 V C 0.173 176.211 176.094 -0.095 0.000 1.031 92 V CA -0.895 61.338 62.300 -0.112 0.000 0.881 92 V CB 1.358 33.123 31.823 -0.096 0.000 0.982 92 V HN 0.284 nan 8.190 nan 0.000 0.451 93 L N 4.617 125.828 121.223 -0.020 0.000 2.379 93 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 93 L C 0.007 176.868 176.870 -0.015 0.000 1.084 93 L CA -0.004 54.813 54.840 -0.037 0.000 0.802 93 L CB 1.293 43.346 42.059 -0.010 0.000 1.175 93 L HN 0.641 nan 8.230 nan 0.000 0.448 94 M N 3.274 122.849 119.600 -0.041 0.000 2.036 94 M HA 0.413 4.893 4.480 -0.000 0.000 0.337 94 M C -1.507 174.770 176.300 -0.038 0.000 1.012 94 M CA -0.605 54.678 55.300 -0.029 0.000 0.962 94 M CB 0.800 33.373 32.600 -0.045 0.000 1.423 94 M HN 0.230 nan 8.290 nan 0.000 0.405 95 V N 4.348 124.253 119.914 -0.014 0.000 2.364 95 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 95 V C 0.120 176.186 176.094 -0.047 0.000 1.036 95 V CA -0.353 61.917 62.300 -0.050 0.000 0.880 95 V CB 1.177 32.938 31.823 -0.103 0.000 0.991 95 V HN 0.765 nan 8.190 nan 0.000 0.460 96 T N 4.854 119.334 114.554 -0.124 0.000 2.771 96 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 96 T C -0.244 174.323 174.700 -0.222 0.000 0.982 96 T CA -0.329 61.607 62.100 -0.274 0.000 0.978 96 T CB 1.463 69.996 68.868 -0.557 0.000 0.930 96 T HN 0.364 nan 8.240 nan 0.000 0.447 97 V N 4.175 124.005 119.914 -0.141 0.000 2.325 97 V HA 0.284 4.404 4.120 -0.000 0.000 0.280 97 V C -0.013 176.149 176.094 0.113 0.000 1.016 97 V CA -1.328 61.020 62.300 0.080 0.000 0.818 97 V CB 0.656 32.572 31.823 0.155 0.000 1.019 97 V HN 0.847 nan 8.190 nan 0.000 0.434 98 W N 3.424 124.791 121.300 0.113 0.000 2.257 98 W HA 0.072 4.732 4.660 -0.000 0.000 0.337 98 W C 0.996 177.590 176.519 0.124 0.000 1.321 98 W CA 0.476 57.876 57.345 0.091 0.000 1.267 98 W CB 0.324 29.819 29.460 0.058 0.000 1.187 98 W HN 0.766 nan 8.180 nan 0.000 0.565 99 D N 0.470 120.994 120.400 0.207 0.000 3.006 99 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 99 D C -0.477 175.635 176.300 -0.313 0.000 1.075 99 D CA 1.379 55.370 54.000 -0.014 0.000 1.000 99 D CB -1.398 39.399 40.800 -0.004 0.000 1.097 99 D HN 0.564 nan 8.370 nan 0.000 0.426 100 H N -1.812 117.300 119.070 0.070 0.000 2.429 100 H HA 0.264 4.820 4.556 -0.000 0.000 0.231 100 H C -1.961 173.378 175.328 0.020 0.000 1.416 100 H CA -1.149 54.935 56.048 0.060 0.000 1.443 100 H CB 1.261 31.083 29.762 0.099 0.000 1.591 100 H HN -0.082 nan 8.280 nan 0.000 0.507 101 P HA -0.186 nan 4.420 nan 0.000 0.220 101 P C 1.627 178.942 177.300 0.024 0.000 1.148 101 P CA 0.962 64.067 63.100 0.008 0.000 0.803 101 P CB 0.488 32.181 31.700 -0.012 0.000 0.782 102 E N 0.063 120.299 120.200 0.060 0.000 2.347 102 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 102 E C 1.533 178.149 176.600 0.027 0.000 1.008 102 E CA 1.026 57.457 56.400 0.051 0.000 0.852 102 E CB -0.839 28.913 29.700 0.087 0.000 0.783 102 E HN 0.298 nan 8.360 nan 0.000 0.505 103 L N 0.294 121.550 121.223 0.055 0.000 2.349 103 L HA 0.061 4.401 4.340 -0.000 0.000 0.200 103 L C 2.466 179.345 176.870 0.015 0.000 1.064 103 L CA 1.007 55.850 54.840 0.005 0.000 0.821 103 L CB -0.484 41.620 42.059 0.075 0.000 1.027 103 L HN 0.004 nan 8.230 nan 0.000 0.476 104 T N -0.454 114.114 114.554 0.022 0.000 2.720 104 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 104 T C 0.996 175.676 174.700 -0.033 0.000 1.037 104 T CA 1.880 63.964 62.100 -0.028 0.000 1.144 104 T CB -0.334 68.474 68.868 -0.100 0.000 0.864 104 T HN 0.398 nan 8.240 nan 0.000 0.444 105 T N -0.586 113.949 114.554 -0.031 0.000 3.410 105 T HA 0.413 4.763 4.350 -0.000 0.000 0.328 105 T C -2.455 172.235 174.700 -0.017 0.000 1.567 105 T CA -1.410 60.673 62.100 -0.028 0.000 1.626 105 T CB 1.371 70.213 68.868 -0.044 0.000 0.939 105 T HN 0.020 nan 8.240 nan 0.000 0.656 106 P HA 0.126 nan 4.420 nan 0.000 0.220 106 P C 0.998 178.291 177.300 -0.012 0.000 1.148 106 P CA 0.584 63.667 63.100 -0.029 0.000 0.803 106 P CB 0.079 31.745 31.700 -0.057 0.000 0.782 107 A N -1.132 121.688 122.820 -0.000 0.000 2.637 107 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 107 A C 0.818 178.434 177.584 0.053 0.000 1.216 107 A CA 0.154 52.201 52.037 0.017 0.000 0.956 107 A CB -0.600 18.406 19.000 0.009 0.000 1.174 107 A HN 0.300 nan 8.150 nan 0.000 0.525 108 G N -0.385 108.445 108.800 0.048 0.000 2.685 108 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.387 108 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.387 108 G C 0.006 174.917 174.900 0.018 0.000 1.324 108 G CA 0.029 45.177 45.100 0.080 0.000 0.878 108 G HN 0.399 nan 8.290 nan 0.000 0.527 109 Q N -0.769 118.962 119.800 -0.115 0.000 2.281 109 Q HA 0.292 4.632 4.340 -0.000 0.000 0.215 109 Q C 1.622 177.431 176.000 -0.318 0.000 0.867 109 Q CA 0.611 56.243 55.803 -0.286 0.000 0.940 109 Q CB 0.577 29.070 28.738 -0.410 0.000 1.111 109 Q HN 0.701 nan 8.270 nan 0.000 0.513 110 Y N 0.476 120.774 120.300 -0.003 0.000 2.397 110 Y HA 0.148 4.698 4.550 -0.000 0.000 0.292 110 Y C 0.963 176.865 175.900 0.002 0.000 1.115 110 Y CA -0.278 57.822 58.100 -0.000 0.000 1.208 110 Y CB 0.245 38.706 38.460 0.000 0.000 1.046 110 Y HN -0.125 nan 8.280 nan 0.000 0.552 111 R N 1.553 122.159 120.500 0.177 0.000 2.641 111 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 111 R C 0.517 176.855 176.300 0.063 0.000 1.074 111 R CA 0.036 56.199 56.100 0.105 0.000 1.133 111 R CB 0.608 30.961 30.300 0.089 0.000 1.029 111 R HN 0.178 nan 8.270 nan 0.000 0.488 112 S N 0.773 116.506 115.700 0.055 0.000 2.576 112 S HA 0.137 4.607 4.470 -0.000 0.000 0.276 112 S C 1.306 175.926 174.600 0.035 0.000 1.339 112 S CA -0.262 57.961 58.200 0.038 0.000 1.039 112 S CB 1.679 64.902 63.200 0.039 0.000 0.902 112 S HN 0.705 nan 8.310 nan 0.000 0.516 113 A N 2.681 125.512 122.820 0.018 0.000 1.986 113 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 113 A C 2.325 179.927 177.584 0.030 0.000 1.171 113 A CA 2.115 54.159 52.037 0.012 0.000 0.640 113 A CB -1.541 17.454 19.000 -0.008 0.000 0.811 113 A HN 1.201 nan 8.150 nan 0.000 0.451 114 S N -0.229 115.491 115.700 0.033 0.000 2.414 114 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 114 S C 1.006 175.676 174.600 0.117 0.000 1.022 114 S CA 1.005 59.233 58.200 0.047 0.000 0.958 114 S CB -0.261 62.949 63.200 0.015 0.000 0.797 114 S HN 0.528 nan 8.310 nan 0.000 0.493 115 D N 1.861 122.324 120.400 0.104 0.000 2.340 115 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 115 D C 1.211 177.576 176.300 0.109 0.000 1.039 115 D CA 1.107 55.185 54.000 0.130 0.000 0.866 115 D CB 0.154 41.010 40.800 0.094 0.000 0.913 115 D HN 0.689 nan 8.370 nan 0.000 0.523 116 T N -2.990 111.619 114.554 0.091 0.000 3.288 116 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 116 T C 0.767 175.511 174.700 0.074 0.000 1.008 116 T CA -0.592 61.546 62.100 0.062 0.000 0.929 116 T CB 0.648 69.538 68.868 0.037 0.000 1.152 116 T HN -0.029 nan 8.240 nan 0.000 0.517 117 G N 1.004 109.881 108.800 0.128 0.000 2.557 117 G HA2 0.508 4.468 3.960 -0.000 0.000 0.302 117 G HA3 0.508 4.468 3.960 -0.000 0.000 0.302 117 G C -0.618 174.404 174.900 0.205 0.000 1.311 117 G CA -1.022 44.161 45.100 0.138 0.000 1.030 117 G HN 0.402 nan 8.290 nan 0.000 0.509 118 N N 0.435 119.253 118.700 0.196 0.000 2.462 118 N HA 0.116 4.856 4.740 -0.000 0.000 0.242 118 N C -1.002 174.691 175.510 0.306 0.000 1.010 118 N CA -0.316 52.870 53.050 0.227 0.000 0.939 118 N CB 1.334 39.937 38.487 0.193 0.000 1.127 118 N HN 0.316 nan 8.380 nan 0.000 0.509 119 W N 1.435 122.754 121.300 0.032 0.000 2.210 119 W HA 0.096 4.756 4.660 -0.000 0.000 0.330 119 W C 0.457 176.993 176.519 0.029 0.000 1.334 119 W CA -0.540 56.818 57.345 0.023 0.000 1.227 119 W CB 0.266 29.739 29.460 0.022 0.000 1.178 119 W HN 0.099 nan 8.180 nan 0.000 0.560 120 V N 5.725 125.750 119.914 0.185 0.000 2.353 120 V HA 0.070 4.190 4.120 -0.000 0.000 0.264 120 V C 0.414 176.583 176.094 0.125 0.000 1.049 120 V CA -0.800 61.569 62.300 0.115 0.000 0.896 120 V CB -0.795 31.052 31.823 0.041 0.000 1.025 120 V HN 0.490 nan 8.190 nan 0.000 0.475 121 N N 2.443 121.229 118.700 0.143 0.000 2.294 121 N HA 0.091 4.831 4.740 -0.000 0.000 0.248 121 N C 1.589 177.152 175.510 0.088 0.000 1.300 121 N CA 0.289 53.422 53.050 0.137 0.000 0.925 121 N CB 0.380 38.943 38.487 0.127 0.000 1.188 121 N HN 0.686 nan 8.380 nan 0.000 0.512 122 S N -0.054 115.694 115.700 0.081 0.000 2.383 122 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 122 S C 1.138 175.764 174.600 0.044 0.000 1.030 122 S CA 1.636 59.870 58.200 0.057 0.000 1.002 122 S CB -0.481 62.752 63.200 0.054 0.000 0.829 122 S HN 0.784 nan 8.310 nan 0.000 0.467 123 D N 0.810 121.238 120.400 0.047 0.000 2.349 123 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 123 D C 1.345 177.666 176.300 0.035 0.000 1.029 123 D CA 0.600 54.623 54.000 0.038 0.000 0.879 123 D CB -0.882 39.943 40.800 0.040 0.000 0.906 123 D HN 0.683 nan 8.370 nan 0.000 0.528 124 G N -0.008 108.815 108.800 0.038 0.000 2.136 124 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 124 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 124 G C 0.363 175.282 174.900 0.033 0.000 0.989 124 G CA 0.598 45.714 45.100 0.027 0.000 0.682 124 G HN 0.774 nan 8.290 nan 0.000 0.522 125 T N -1.334 113.251 114.554 0.052 0.000 2.949 125 T HA 0.796 5.146 4.350 -0.000 0.000 0.287 125 T C 0.408 175.160 174.700 0.087 0.000 1.034 125 T CA -0.433 61.702 62.100 0.060 0.000 1.018 125 T CB 2.593 71.502 68.868 0.069 0.000 1.135 125 T HN 1.270 nan 8.240 nan 0.000 0.532 126 I N -1.717 118.907 120.570 0.089 0.000 2.797 126 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 126 I C -0.870 175.341 176.117 0.157 0.000 1.033 126 I CA -1.571 59.809 61.300 0.133 0.000 1.071 126 I CB 1.605 39.677 38.000 0.121 0.000 1.255 126 I HN 0.622 nan 8.210 nan 0.000 0.445 127 F N 4.499 124.484 119.950 0.058 0.000 2.420 127 F HA 0.501 5.028 4.527 -0.000 0.000 0.352 127 F C -1.290 174.548 175.800 0.064 0.000 1.108 127 F CA -0.231 57.788 58.000 0.033 0.000 1.162 127 F CB 0.688 39.673 39.000 -0.026 0.000 1.118 127 F HN 0.479 nan 8.300 nan 0.000 0.510 128 Y N 7.796 127.495 120.300 -1.001 0.000 2.425 128 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 128 Y C -2.391 172.815 175.900 -1.156 0.000 0.969 128 Y CA -2.832 54.794 58.100 -0.790 0.000 1.052 128 Y CB 1.558 39.785 38.460 -0.389 0.000 1.215 128 Y HN 0.488 nan 8.280 nan 0.000 0.451 129 P HA -0.054 nan 4.420 nan 0.000 0.267 129 P C -0.626 176.170 177.300 -0.840 0.000 1.195 129 P CA 1.110 63.583 63.100 -1.045 0.000 0.773 129 P CB 0.314 31.213 31.700 -1.334 0.000 0.837 130 Y N -0.634 119.416 120.300 -0.417 0.000 2.818 130 Y HA -0.315 4.235 4.550 -0.000 0.000 0.487 130 Y C 1.770 177.329 175.900 -0.568 0.000 1.146 130 Y CA 1.648 59.324 58.100 -0.707 0.000 2.839 130 Y CB -2.601 35.170 38.460 -1.148 0.000 0.893 130 Y HN 0.480 nan 8.280 nan 0.000 0.545 131 I N -2.032 118.416 120.570 -0.203 0.000 3.228 131 I HA 0.554 4.724 4.170 -0.000 0.000 0.279 131 I C 1.607 177.685 176.117 -0.064 0.000 1.221 131 I CA 1.056 62.352 61.300 -0.008 0.000 1.458 131 I CB 0.091 38.139 38.000 0.080 0.000 1.105 131 I HN 0.668 nan 8.210 nan 0.000 0.445 132 G N 2.173 110.806 108.800 -0.278 0.000 2.496 132 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.243 132 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.243 132 G C -0.474 174.302 174.900 -0.206 0.000 1.176 132 G CA -0.153 44.813 45.100 -0.223 0.000 0.940 132 G HN 0.413 nan 8.290 nan 0.000 0.573 133 K N 0.089 120.508 120.400 0.030 0.000 2.276 133 K HA 0.547 4.867 4.320 -0.000 0.000 0.283 133 K C -0.326 176.284 176.600 0.018 0.000 1.044 133 K CA -0.311 56.012 56.287 0.060 0.000 0.944 133 K CB 1.789 34.357 32.500 0.114 0.000 1.012 133 K HN 0.433 nan 8.250 nan 0.000 0.472 134 V N 3.059 122.980 119.914 0.012 0.000 2.540 134 V HA 0.127 4.247 4.120 -0.000 0.000 0.302 134 V C -0.386 175.714 176.094 0.011 0.000 1.035 134 V CA -0.925 61.373 62.300 -0.002 0.000 0.873 134 V CB 1.590 33.392 31.823 -0.034 0.000 0.992 134 V HN 0.656 nan 8.190 nan 0.000 0.428 135 Q N 2.889 122.693 119.800 0.007 0.000 2.288 135 Q HA 0.407 4.747 4.340 -0.000 0.000 0.258 135 Q C 0.248 176.245 176.000 -0.004 0.000 0.957 135 Q CA 0.258 56.065 55.803 0.007 0.000 0.919 135 Q CB 1.505 30.246 28.738 0.006 0.000 1.185 135 Q HN 0.752 nan 8.270 nan 0.000 0.408 136 V N 0.845 120.757 119.914 -0.003 0.000 3.350 136 V HA 0.583 4.703 4.120 -0.000 0.000 0.246 136 V C 0.629 176.709 176.094 -0.023 0.000 1.363 136 V CA 0.172 62.464 62.300 -0.013 0.000 1.162 136 V CB -0.548 31.271 31.823 -0.007 0.000 0.947 136 V HN 0.681 nan 8.190 nan 0.000 0.454 137 A N 1.288 124.096 122.820 -0.020 0.000 2.546 137 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 137 A C 1.631 179.185 177.584 -0.050 0.000 1.063 137 A CA 1.056 53.070 52.037 -0.038 0.000 0.757 137 A CB -0.811 18.174 19.000 -0.026 0.000 0.991 137 A HN 2.188 nan 8.150 nan 0.000 0.503 138 G N 1.823 110.575 108.800 -0.081 0.000 2.175 138 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 138 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 138 G C 0.323 175.175 174.900 -0.080 0.000 0.982 138 G CA 0.732 45.782 45.100 -0.083 0.000 0.641 138 G HN 0.831 nan 8.290 nan 0.000 0.527 139 K N 0.642 121.000 120.400 -0.071 0.000 2.168 139 K HA 0.641 4.961 4.320 -0.000 0.000 0.239 139 K C 0.660 177.228 176.600 -0.052 0.000 0.999 139 K CA 0.050 56.306 56.287 -0.052 0.000 0.900 139 K CB 1.148 33.628 32.500 -0.033 0.000 1.111 139 K HN 0.285 nan 8.250 nan 0.000 0.452 140 T N -2.627 111.911 114.554 -0.027 0.000 2.943 140 T HA 0.160 4.510 4.350 -0.000 0.000 0.284 140 T C 1.440 176.152 174.700 0.021 0.000 1.015 140 T CA -0.823 61.280 62.100 0.005 0.000 1.042 140 T CB 1.208 70.079 68.868 0.006 0.000 1.055 140 T HN 0.351 nan 8.240 nan 0.000 0.500 141 V N -0.019 119.926 119.914 0.052 0.000 2.392 141 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 141 V C 2.414 178.521 176.094 0.021 0.000 1.059 141 V CA 1.907 64.228 62.300 0.036 0.000 1.051 141 V CB -1.731 30.125 31.823 0.054 0.000 0.658 141 V HN 0.874 nan 8.190 nan 0.000 0.455 142 S N -0.029 115.686 115.700 0.026 0.000 2.359 142 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 142 S C 2.019 176.622 174.600 0.005 0.000 1.035 142 S CA 2.141 60.351 58.200 0.018 0.000 1.018 142 S CB -0.421 62.791 63.200 0.020 0.000 0.876 142 S HN 0.743 nan 8.310 nan 0.000 0.448 143 Q N 0.394 120.194 119.800 -0.000 0.000 2.002 143 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 143 Q C 2.333 178.323 176.000 -0.017 0.000 0.988 143 Q CA 1.741 57.539 55.803 -0.009 0.000 0.843 143 Q CB -0.452 28.279 28.738 -0.012 0.000 0.908 143 Q HN 0.357 nan 8.270 nan 0.000 0.420 144 V N 0.988 120.889 119.914 -0.021 0.000 2.324 144 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 144 V C 2.313 178.377 176.094 -0.051 0.000 1.060 144 V CA 2.302 64.579 62.300 -0.039 0.000 1.042 144 V CB -0.748 31.050 31.823 -0.042 0.000 0.650 144 V HN 0.380 nan 8.190 nan 0.000 0.450 145 R N -0.173 120.307 120.500 -0.033 0.000 2.096 145 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 145 R C 2.339 178.624 176.300 -0.025 0.000 1.127 145 R CA 1.598 57.680 56.100 -0.030 0.000 0.968 145 R CB -0.181 30.122 30.300 0.004 0.000 0.861 145 R HN 0.544 nan 8.270 nan 0.000 0.440 146 Q N 0.604 120.394 119.800 -0.016 0.000 2.046 146 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 146 Q C 1.704 177.693 176.000 -0.018 0.000 0.975 146 Q CA 1.465 57.261 55.803 -0.011 0.000 0.836 146 Q CB -0.477 28.257 28.738 -0.007 0.000 0.896 146 Q HN 0.406 nan 8.270 nan 0.000 0.428 147 D N 0.963 121.347 120.400 -0.026 0.000 2.104 147 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 147 D C 1.921 178.197 176.300 -0.040 0.000 0.994 147 D CA 0.953 54.936 54.000 -0.028 0.000 0.830 147 D CB -0.160 40.622 40.800 -0.031 0.000 0.959 147 D HN 0.210 nan 8.370 nan 0.000 0.452 148 I N -0.079 120.444 120.570 -0.079 0.000 2.315 148 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 148 I C 2.264 178.345 176.117 -0.061 0.000 1.117 148 I CA 0.992 62.218 61.300 -0.123 0.000 1.404 148 I CB -0.450 37.385 38.000 -0.275 0.000 1.071 148 I HN 0.017 nan 8.210 nan 0.000 0.419 149 T N 0.761 115.294 114.554 -0.036 0.000 2.674 149 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 149 T C 2.135 176.845 174.700 0.017 0.000 1.039 149 T CA 2.003 64.103 62.100 0.001 0.000 1.150 149 T CB -0.359 68.515 68.868 0.010 0.000 0.864 149 T HN 0.504 nan 8.240 nan 0.000 0.427 150 S N 2.382 118.088 115.700 0.009 0.000 2.351 150 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 150 S C 2.062 176.679 174.600 0.029 0.000 1.035 150 S CA 1.051 59.259 58.200 0.014 0.000 1.031 150 S CB -0.533 62.672 63.200 0.007 0.000 0.928 150 S HN 0.435 nan 8.310 nan 0.000 0.433 151 R N 0.419 120.944 120.500 0.040 0.000 2.105 151 R HA 0.091 4.431 4.340 -0.000 0.000 0.239 151 R C 2.119 178.513 176.300 0.157 0.000 1.135 151 R CA 1.056 57.205 56.100 0.083 0.000 0.967 151 R CB -0.542 29.804 30.300 0.077 0.000 0.861 151 R HN 0.273 nan 8.270 nan 0.000 0.442 152 L N 0.626 121.933 121.223 0.139 0.000 2.465 152 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 152 L C 1.560 178.527 176.870 0.162 0.000 1.145 152 L CA 1.691 56.658 54.840 0.212 0.000 0.834 152 L CB -0.415 41.726 42.059 0.137 0.000 0.944 152 L HN 0.083 nan 8.230 nan 0.000 0.451 153 T N -1.623 112.977 114.554 0.077 0.000 2.881 153 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 153 T C 1.804 176.483 174.700 -0.034 0.000 1.068 153 T CA 1.673 63.787 62.100 0.023 0.000 1.131 153 T CB -0.294 68.578 68.868 0.005 0.000 0.871 153 T HN 0.584 nan 8.240 nan 0.000 0.479 154 T N -0.413 114.081 114.554 -0.100 0.000 3.035 154 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 154 T C 1.421 175.834 174.700 -0.480 0.000 1.109 154 T CA 0.708 62.616 62.100 -0.320 0.000 1.119 154 T CB -0.356 68.233 68.868 -0.465 0.000 0.900 154 T HN 0.524 nan 8.240 nan 0.000 0.503 155 Y N 1.031 121.303 120.300 -0.048 0.000 2.558 155 Y HA 0.497 5.047 4.550 -0.000 0.000 0.273 155 Y C 1.023 176.850 175.900 -0.121 0.000 1.100 155 Y CA -0.954 57.073 58.100 -0.122 0.000 1.276 155 Y CB 0.521 38.858 38.460 -0.205 0.000 1.196 155 Y HN 0.349 nan 8.280 nan 0.000 0.527 156 I N -0.648 119.958 120.570 0.059 0.000 2.569 156 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 156 I C -0.644 175.490 176.117 0.029 0.000 1.028 156 I CA -1.082 60.225 61.300 0.011 0.000 1.082 156 I CB 2.391 40.320 38.000 -0.118 0.000 1.264 156 I HN -0.044 nan 8.210 nan 0.000 0.429 157 E N 4.696 124.926 120.200 0.049 0.000 2.257 157 E HA 0.164 4.514 4.350 -0.000 0.000 0.278 157 E C -0.032 176.604 176.600 0.060 0.000 1.049 157 E CA -0.003 56.422 56.400 0.043 0.000 0.876 157 E CB 0.607 30.331 29.700 0.040 0.000 1.035 157 E HN 0.799 nan 8.360 nan 0.000 0.419 158 S N 3.943 119.669 115.700 0.042 0.000 3.477 158 S HA -0.094 4.376 4.470 -0.000 0.000 0.426 158 S C -2.513 172.129 174.600 0.069 0.000 0.874 158 S CA -0.107 58.120 58.200 0.045 0.000 1.341 158 S CB -0.769 62.454 63.200 0.038 0.000 0.917 158 S HN 0.544 nan 8.310 nan 0.000 0.607 159 P HA 0.319 nan 4.420 nan 0.000 0.281 159 P C -0.655 176.710 177.300 0.109 0.000 1.252 159 P CA -0.203 62.950 63.100 0.090 0.000 0.778 159 P CB 0.581 32.319 31.700 0.064 0.000 0.895 160 Q N 2.282 122.188 119.800 0.176 0.000 2.400 160 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 160 Q C -0.569 175.649 176.000 0.363 0.000 1.008 160 Q CA -0.508 55.419 55.803 0.205 0.000 0.841 160 Q CB 1.434 30.271 28.738 0.165 0.000 1.220 160 Q HN 0.189 nan 8.270 nan 0.000 0.474 161 V N 2.070 122.144 119.914 0.266 0.000 2.735 161 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 161 V C -0.559 175.696 176.094 0.269 0.000 1.061 161 V CA -0.724 61.715 62.300 0.232 0.000 0.913 161 V CB 2.463 34.325 31.823 0.065 0.000 1.005 161 V HN 0.597 nan 8.190 nan 0.000 0.428 162 D N 1.817 122.366 120.400 0.248 0.000 2.477 162 D HA 0.785 5.425 4.640 -0.000 0.000 0.234 162 D C -1.523 174.802 176.300 0.043 0.000 1.048 162 D CA -0.246 53.870 54.000 0.194 0.000 0.959 162 D CB 2.512 43.524 40.800 0.353 0.000 1.408 162 D HN 0.286 nan 8.370 nan 0.000 0.496 163 V N 1.375 121.309 119.914 0.033 0.000 2.777 163 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 163 V C -0.449 175.647 176.094 0.004 0.000 1.112 163 V CA -0.613 61.681 62.300 -0.011 0.000 0.917 163 V CB 1.510 33.313 31.823 -0.034 0.000 1.018 163 V HN 0.778 nan 8.190 nan 0.000 0.426 164 S N 4.327 120.015 115.700 -0.020 0.000 2.794 164 S HA 0.760 5.230 4.470 -0.000 0.000 0.299 164 S C -1.153 173.385 174.600 -0.103 0.000 1.179 164 S CA -0.954 57.230 58.200 -0.027 0.000 0.838 164 S CB 2.036 65.234 63.200 -0.004 0.000 1.206 164 S HN 0.395 nan 8.310 nan 0.000 0.523 165 I N 1.789 122.233 120.570 -0.211 0.000 2.307 165 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 165 I C 1.298 177.175 176.117 -0.400 0.000 1.021 165 I CA -0.620 60.402 61.300 -0.463 0.000 1.224 165 I CB 0.297 37.600 38.000 -1.161 0.000 1.376 165 I HN 0.966 nan 8.210 nan 0.000 0.470 166 A N 5.404 128.077 122.820 -0.245 0.000 2.014 166 A HA 0.386 4.706 4.320 -0.000 0.000 0.218 166 A C 1.074 178.564 177.584 -0.157 0.000 1.163 166 A CA 1.088 53.039 52.037 -0.143 0.000 0.652 166 A CB 0.129 19.089 19.000 -0.067 0.000 0.808 166 A HN 0.784 nan 8.150 nan 0.000 0.449 167 A N -1.114 121.550 122.820 -0.260 0.000 2.456 167 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 167 A C -1.190 176.241 177.584 -0.255 0.000 1.042 167 A CA -0.508 51.421 52.037 -0.181 0.000 0.738 167 A CB 0.326 19.246 19.000 -0.134 0.000 1.266 167 A HN 0.175 nan 8.150 nan 0.000 0.407 168 F N 2.399 122.296 119.950 -0.089 0.000 2.406 168 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 168 F C 1.483 177.253 175.800 -0.051 0.000 1.161 168 F CA 0.116 58.065 58.000 -0.085 0.000 1.185 168 F CB 0.963 39.866 39.000 -0.161 0.000 1.421 168 F HN 0.722 nan 8.300 nan 0.000 0.576 169 R N 0.049 120.592 120.500 0.073 0.000 2.394 169 R HA 0.013 4.353 4.340 -0.000 0.000 0.220 169 R C 2.054 178.368 176.300 0.023 0.000 0.887 169 R CA 0.828 56.934 56.100 0.010 0.000 1.034 169 R CB 0.409 30.646 30.300 -0.106 0.000 1.179 169 R HN 0.583 nan 8.270 nan 0.000 0.561 170 S N 0.340 116.065 115.700 0.043 0.000 2.388 170 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 170 S C 0.793 175.332 174.600 -0.101 0.000 1.034 170 S CA 0.245 58.434 58.200 -0.019 0.000 0.963 170 S CB 0.140 63.324 63.200 -0.027 0.000 0.827 170 S HN 0.131 nan 8.310 nan 0.000 0.481 171 Q N 1.313 121.112 119.800 -0.002 0.000 2.337 171 Q HA 0.691 5.031 4.340 -0.000 0.000 0.266 171 Q C -0.948 175.180 176.000 0.214 0.000 1.023 171 Q CA -0.703 55.090 55.803 -0.016 0.000 0.829 171 Q CB 2.141 30.891 28.738 0.021 0.000 1.306 171 Q HN 0.544 nan 8.270 nan 0.000 0.449 172 K N -0.907 119.727 120.400 0.390 0.000 2.597 172 K HA 0.718 5.038 4.320 -0.000 0.000 0.282 172 K C -1.603 174.880 176.600 -0.196 0.000 0.975 172 K CA -0.798 55.513 56.287 0.039 0.000 0.867 172 K CB 1.280 33.751 32.500 -0.049 0.000 1.465 172 K HN 0.337 nan 8.250 nan 0.000 0.417 173 V N 1.063 120.779 119.914 -0.329 0.000 2.914 173 V HA 0.439 4.559 4.120 -0.000 0.000 0.314 173 V C -1.587 174.208 176.094 -0.499 0.000 1.084 173 V CA -0.894 61.180 62.300 -0.378 0.000 0.963 173 V CB 1.686 33.432 31.823 -0.128 0.000 1.025 173 V HN 0.697 nan 8.190 nan 0.000 0.432 174 Y N 1.544 121.866 120.300 0.037 0.000 2.369 174 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 174 Y C 0.065 176.000 175.900 0.059 0.000 0.961 174 Y CA -0.911 57.216 58.100 0.044 0.000 1.186 174 Y CB 1.479 39.962 38.460 0.039 0.000 1.139 174 Y HN 0.284 nan 8.280 nan 0.000 0.494 175 V N 4.313 124.325 119.914 0.163 0.000 2.240 175 V HA 0.323 4.443 4.120 -0.000 0.000 0.265 175 V C 0.050 176.224 176.094 0.134 0.000 1.073 175 V CA -0.582 61.791 62.300 0.121 0.000 0.857 175 V CB -0.092 31.766 31.823 0.059 0.000 1.114 175 V HN 0.882 nan 8.190 nan 0.000 0.469 176 T N 0.585 115.250 114.554 0.185 0.000 2.949 176 T HA 0.972 5.322 4.350 -0.000 0.000 0.287 176 T C 0.374 175.179 174.700 0.174 0.000 1.034 176 T CA -0.066 62.155 62.100 0.201 0.000 1.018 176 T CB 2.281 71.302 68.868 0.255 0.000 1.135 176 T HN 1.324 nan 8.240 nan 0.000 0.532 177 G N 0.587 109.466 108.800 0.132 0.000 2.337 177 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.197 177 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.197 177 G C -0.925 173.916 174.900 -0.100 0.000 1.238 177 G CA -0.722 44.305 45.100 -0.122 0.000 1.119 177 G HN 0.712 nan 8.290 nan 0.000 0.514 178 E N 1.154 121.242 120.200 -0.187 0.000 2.392 178 E HA 0.352 4.702 4.350 -0.000 0.000 0.307 178 E C 0.804 177.357 176.600 -0.078 0.000 1.505 178 E CA 0.305 56.642 56.400 -0.105 0.000 1.716 178 E CB 0.178 29.810 29.700 -0.113 0.000 1.450 178 E HN 1.036 nan 8.360 nan 0.000 0.484 179 V N -2.946 116.937 119.914 -0.051 0.000 2.881 179 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 179 V C 1.470 177.552 176.094 -0.020 0.000 1.070 179 V CA -0.465 61.817 62.300 -0.031 0.000 0.976 179 V CB 1.646 33.459 31.823 -0.016 0.000 1.038 179 V HN 0.175 nan 8.190 nan 0.000 0.446 180 A N 2.796 125.604 122.820 -0.020 0.000 1.884 180 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 180 A C 0.987 178.568 177.584 -0.005 0.000 1.197 180 A CA 2.285 54.313 52.037 -0.015 0.000 0.637 180 A CB -1.104 17.886 19.000 -0.017 0.000 0.827 180 A HN 1.012 nan 8.150 nan 0.000 0.450 181 N N -0.301 118.400 118.700 0.001 0.000 2.623 181 N HA 0.403 5.143 4.740 -0.000 0.000 0.256 181 N C -1.232 174.290 175.510 0.020 0.000 1.045 181 N CA -0.262 52.794 53.050 0.010 0.000 0.863 181 N CB 1.794 40.285 38.487 0.007 0.000 1.182 181 N HN 0.193 nan 8.380 nan 0.000 0.523 182 S N 1.074 116.793 115.700 0.031 0.000 2.585 182 S HA 0.768 5.238 4.470 -0.000 0.000 0.273 182 S C 0.799 175.435 174.600 0.060 0.000 1.339 182 S CA -0.381 57.850 58.200 0.051 0.000 1.028 182 S CB 1.291 64.528 63.200 0.063 0.000 0.906 182 S HN 0.757 nan 8.310 nan 0.000 0.528 183 G N 1.225 110.074 108.800 0.082 0.000 2.356 183 G HA2 0.202 4.162 3.960 -0.000 0.000 0.300 183 G HA3 0.202 4.162 3.960 -0.000 0.000 0.300 183 G C -1.803 173.156 174.900 0.098 0.000 1.331 183 G CA -1.136 44.018 45.100 0.090 0.000 0.905 183 G HN 0.558 nan 8.290 nan 0.000 0.587 184 K N 0.035 120.492 120.400 0.095 0.000 2.168 184 K HA 0.522 4.842 4.320 -0.000 0.000 0.258 184 K C -0.235 176.358 176.600 -0.011 0.000 1.010 184 K CA -0.102 56.206 56.287 0.035 0.000 0.929 184 K CB 0.780 33.306 32.500 0.043 0.000 0.998 184 K HN 0.525 nan 8.250 nan 0.000 0.479 185 Q N 0.514 120.277 119.800 -0.062 0.000 2.271 185 Q HA 0.336 4.676 4.340 -0.000 0.000 0.268 185 Q C -1.276 174.679 176.000 -0.076 0.000 1.021 185 Q CA -0.766 55.002 55.803 -0.059 0.000 0.802 185 Q CB 2.208 30.911 28.738 -0.058 0.000 1.282 185 Q HN 0.722 nan 8.270 nan 0.000 0.431 186 A N 3.292 126.071 122.820 -0.069 0.000 2.498 186 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 186 A C 0.117 177.631 177.584 -0.116 0.000 1.068 186 A CA -0.162 51.836 52.037 -0.066 0.000 0.766 186 A CB 0.153 19.115 19.000 -0.063 0.000 1.003 186 A HN 0.607 nan 8.150 nan 0.000 0.497 187 I N 3.340 123.893 120.570 -0.028 0.000 2.436 187 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 187 I C 1.231 177.217 176.117 -0.218 0.000 1.083 187 I CA 0.768 62.068 61.300 -0.001 0.000 1.372 187 I CB -0.167 37.954 38.000 0.202 0.000 1.408 187 I HN 0.908 nan 8.210 nan 0.000 0.516 188 T N 2.845 117.101 114.554 -0.497 0.000 2.678 188 T HA 0.281 4.631 4.350 -0.000 0.000 0.260 188 T C 1.022 175.356 174.700 -0.610 0.000 0.932 188 T CA -0.695 60.603 62.100 -1.337 0.000 1.043 188 T CB 0.956 68.874 68.868 -1.583 0.000 1.413 188 T HN 0.540 nan 8.240 nan 0.000 0.568 189 N N 0.017 118.384 118.700 -0.554 0.000 2.461 189 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 189 N C 0.130 175.726 175.510 0.144 0.000 1.134 189 N CA 0.058 53.143 53.050 0.058 0.000 0.878 189 N CB -0.228 38.343 38.487 0.141 0.000 0.972 189 N HN 0.652 nan 8.380 nan 0.000 0.456 190 I N 1.201 121.705 120.570 -0.110 0.000 2.404 190 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 190 I C -2.363 173.461 176.117 -0.488 0.000 0.992 190 I CA -2.405 58.761 61.300 -0.223 0.000 1.149 190 I CB 1.866 39.742 38.000 -0.206 0.000 1.315 190 I HN -0.308 nan 8.210 nan 0.000 0.446 191 P HA 0.046 nan 4.420 nan 0.000 0.267 191 P C -0.908 176.101 177.300 -0.483 0.000 1.201 191 P CA -0.132 62.389 63.100 -0.964 0.000 0.775 191 P CB 0.545 31.809 31.700 -0.728 0.000 0.854 192 L N 2.849 123.837 121.223 -0.392 0.000 2.406 192 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 192 L C -0.095 176.659 176.870 -0.194 0.000 0.982 192 L CA -0.030 54.667 54.840 -0.238 0.000 0.843 192 L CB 1.055 43.001 42.059 -0.188 0.000 1.225 192 L HN 0.458 nan 8.230 nan 0.000 0.412 193 T N 0.614 115.080 114.554 -0.147 0.000 2.948 193 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 193 T C 1.367 176.039 174.700 -0.047 0.000 1.019 193 T CA -0.351 61.693 62.100 -0.093 0.000 1.013 193 T CB 1.276 70.091 68.868 -0.089 0.000 1.117 193 T HN 0.202 nan 8.240 nan 0.000 0.533 194 V N 0.897 120.812 119.914 0.001 0.000 2.278 194 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 194 V C 2.801 178.897 176.094 0.002 0.000 1.062 194 V CA 1.978 64.292 62.300 0.023 0.000 1.038 194 V CB -0.957 30.910 31.823 0.074 0.000 0.646 194 V HN 0.790 nan 8.190 nan 0.000 0.447 195 M N -0.597 118.996 119.600 -0.011 0.000 2.117 195 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 195 M C 2.057 178.339 176.300 -0.031 0.000 1.065 195 M CA 1.749 57.038 55.300 -0.018 0.000 1.114 195 M CB -1.190 31.392 32.600 -0.030 0.000 1.361 195 M HN 0.453 nan 8.290 nan 0.000 0.408 196 D N 0.201 120.570 120.400 -0.052 0.000 2.097 196 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 196 D C 1.885 178.154 176.300 -0.051 0.000 0.989 196 D CA 1.609 55.570 54.000 -0.065 0.000 0.827 196 D CB -0.059 40.681 40.800 -0.101 0.000 0.966 196 D HN 0.321 nan 8.370 nan 0.000 0.456 197 A N 1.108 123.902 122.820 -0.043 0.000 1.969 197 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 197 A C 2.209 179.785 177.584 -0.013 0.000 1.169 197 A CA 0.696 52.715 52.037 -0.030 0.000 0.635 197 A CB -0.338 18.650 19.000 -0.020 0.000 0.810 197 A HN 0.110 nan 8.150 nan 0.000 0.445 198 I N 0.597 121.163 120.570 -0.005 0.000 2.252 198 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 198 I C 2.001 178.117 176.117 -0.002 0.000 1.102 198 I CA 1.179 62.482 61.300 0.005 0.000 1.385 198 I CB -1.540 36.472 38.000 0.020 0.000 1.064 198 I HN 0.415 nan 8.210 nan 0.000 0.414 199 N N 1.089 119.783 118.700 -0.010 0.000 2.171 199 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 199 N C 1.877 177.375 175.510 -0.019 0.000 1.021 199 N CA 1.348 54.389 53.050 -0.014 0.000 0.854 199 N CB 0.108 38.583 38.487 -0.020 0.000 0.994 199 N HN 0.266 nan 8.380 nan 0.000 0.426 200 A N 1.077 123.882 122.820 -0.026 0.000 2.070 200 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 200 A C 2.064 179.638 177.584 -0.017 0.000 1.159 200 A CA 1.485 53.505 52.037 -0.027 0.000 0.656 200 A CB -0.307 18.669 19.000 -0.040 0.000 0.800 200 A HN 0.334 nan 8.150 nan 0.000 0.453 201 A N -1.998 120.815 122.820 -0.011 0.000 2.251 201 A HA 0.433 4.753 4.320 -0.000 0.000 0.209 201 A C 1.694 179.275 177.584 -0.006 0.000 1.187 201 A CA 1.102 53.137 52.037 -0.004 0.000 0.823 201 A CB -0.729 18.272 19.000 0.002 0.000 0.846 201 A HN 1.795 nan 8.150 nan 0.000 0.486 202 G N -2.544 106.250 108.800 -0.010 0.000 2.157 202 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 202 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 202 G C 1.323 176.214 174.900 -0.016 0.000 0.982 202 G CA 0.396 45.489 45.100 -0.013 0.000 0.650 202 G HN 2.409 nan 8.290 nan 0.000 0.527 203 G N -1.431 107.362 108.800 -0.013 0.000 2.610 203 G HA2 0.165 4.125 3.960 -0.000 0.000 0.304 203 G HA3 0.165 4.125 3.960 -0.000 0.000 0.304 203 G C -0.214 174.673 174.900 -0.020 0.000 1.309 203 G CA -0.323 44.769 45.100 -0.014 0.000 0.906 203 G HN 1.214 nan 8.290 nan 0.000 0.521 204 L N 0.653 121.857 121.223 -0.031 0.000 2.375 204 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 204 L C 1.358 178.186 176.870 -0.071 0.000 1.107 204 L CA -0.269 54.543 54.840 -0.047 0.000 0.806 204 L CB 1.205 43.230 42.059 -0.055 0.000 1.146 204 L HN 1.181 nan 8.230 nan 0.000 0.447 205 A N 1.812 124.590 122.820 -0.070 0.000 2.280 205 A HA 0.561 4.881 4.320 -0.000 0.000 0.268 205 A C 1.157 178.681 177.584 -0.099 0.000 1.111 205 A CA 0.412 52.406 52.037 -0.072 0.000 0.814 205 A CB 0.328 19.294 19.000 -0.057 0.000 1.093 205 A HN 0.928 nan 8.150 nan 0.000 0.498 206 A N 0.391 123.157 122.820 -0.091 0.000 1.834 206 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 206 A C 0.939 178.447 177.584 -0.126 0.000 1.203 206 A CA 1.910 53.881 52.037 -0.110 0.000 0.621 206 A CB -0.975 17.975 19.000 -0.083 0.000 0.841 206 A HN 0.919 nan 8.150 nan 0.000 0.446 207 D N -0.077 120.267 120.400 -0.094 0.000 2.896 207 D HA 0.506 5.146 4.640 -0.000 0.000 0.240 207 D C -0.265 175.988 176.300 -0.079 0.000 1.193 207 D CA 0.388 54.336 54.000 -0.087 0.000 0.983 207 D CB -0.192 40.572 40.800 -0.061 0.000 1.074 207 D HN 0.401 nan 8.370 nan 0.000 0.496 208 A N 0.844 123.603 122.820 -0.101 0.000 2.304 208 A HA 0.363 4.683 4.320 -0.000 0.000 0.323 208 A C -0.111 177.469 177.584 -0.005 0.000 1.195 208 A CA -0.923 51.071 52.037 -0.072 0.000 0.826 208 A CB 0.936 19.888 19.000 -0.079 0.000 1.184 208 A HN 0.202 nan 8.150 nan 0.000 0.496 209 D N 3.800 124.216 120.400 0.026 0.000 2.600 209 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 209 D C 1.051 177.477 176.300 0.210 0.000 1.119 209 D CA -0.493 53.575 54.000 0.113 0.000 1.051 209 D CB -0.079 40.752 40.800 0.051 0.000 1.106 209 D HN 0.618 nan 8.370 nan 0.000 0.491 210 W N 2.703 123.975 121.300 -0.047 0.000 2.721 210 W HA 0.009 4.669 4.660 0.000 0.000 0.245 210 W C 0.718 177.243 176.519 0.010 0.000 1.276 210 W CA -0.120 57.211 57.345 -0.023 0.000 1.342 210 W CB -0.884 28.573 29.460 -0.005 0.000 1.135 210 W HN 0.218 nan 8.180 nan 0.000 0.654 211 R N 0.646 121.105 120.500 -0.068 0.000 2.276 211 R HA 0.037 4.376 4.340 -0.000 0.000 0.196 211 R C 0.416 176.676 176.300 -0.065 0.000 0.961 211 R CA 0.649 56.627 56.100 -0.203 0.000 1.024 211 R CB -0.107 30.072 30.300 -0.201 0.000 0.940 211 R HN 0.036 nan 8.270 nan 0.000 0.480 212 N N 0.395 119.096 118.700 0.002 0.000 2.553 212 N HA 0.106 4.846 4.740 -0.000 0.000 0.298 212 N C -0.866 174.668 175.510 0.040 0.000 1.596 212 N CA -0.083 52.980 53.050 0.023 0.000 0.910 212 N CB 1.481 39.991 38.487 0.039 0.000 1.336 212 N HN -0.142 nan 8.380 nan 0.000 0.497 213 V N 1.034 120.965 119.914 0.028 0.000 2.740 213 V HA 0.123 4.243 4.120 -0.000 0.000 0.303 213 V C 0.620 176.749 176.094 0.058 0.000 1.054 213 V CA -0.143 62.175 62.300 0.031 0.000 1.106 213 V CB 1.488 33.328 31.823 0.028 0.000 0.957 213 V HN -0.004 nan 8.190 nan 0.000 0.486 214 V N 5.891 125.867 119.914 0.104 0.000 2.326 214 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 214 V C -0.378 175.780 176.094 0.107 0.000 1.015 214 V CA -0.475 61.899 62.300 0.123 0.000 0.823 214 V CB 1.309 33.258 31.823 0.210 0.000 1.009 214 V HN 0.642 nan 8.190 nan 0.000 0.436 215 L N 5.407 126.653 121.223 0.039 0.000 2.257 215 L HA 0.603 4.943 4.340 -0.000 0.000 0.290 215 L C 0.407 177.304 176.870 0.044 0.000 1.044 215 L CA 0.686 55.543 54.840 0.027 0.000 0.810 215 L CB 1.447 43.467 42.059 -0.065 0.000 1.193 215 L HN 0.653 nan 8.230 nan 0.000 0.425 216 T N 4.400 119.002 114.554 0.081 0.000 2.832 216 T HA 0.273 4.623 4.350 -0.000 0.000 0.313 216 T C -0.895 173.881 174.700 0.127 0.000 1.035 216 T CA -0.054 62.092 62.100 0.077 0.000 0.950 216 T CB -0.350 68.553 68.868 0.059 0.000 0.984 216 T HN 0.582 nan 8.240 nan 0.000 0.486 217 H N 3.075 122.148 119.070 0.005 0.000 2.539 217 H HA 0.346 4.902 4.556 -0.000 0.000 0.332 217 H C 0.320 175.641 175.328 -0.012 0.000 1.031 217 H CA -0.736 55.318 56.048 0.011 0.000 1.206 217 H CB 0.229 30.004 29.762 0.021 0.000 1.446 217 H HN 0.708 nan 8.280 nan 0.000 0.496 218 N N 3.867 122.309 118.700 -0.430 0.000 2.696 218 N HA -0.201 4.539 4.740 -0.000 0.000 0.256 218 N C 0.153 175.551 175.510 -0.186 0.000 1.031 218 N CA 0.462 53.288 53.050 -0.373 0.000 0.730 218 N CB -0.817 37.324 38.487 -0.577 0.000 0.894 218 N HN 1.157 nan 8.380 nan 0.000 0.544 219 G N 0.738 109.477 108.800 -0.102 0.000 2.372 219 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.297 219 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.297 219 G C -0.242 174.627 174.900 -0.052 0.000 1.005 219 G CA 1.075 46.139 45.100 -0.061 0.000 1.173 219 G HN 0.628 nan 8.290 nan 0.000 0.511 220 K N 0.498 120.877 120.400 -0.036 0.000 2.619 220 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 220 K C -0.764 175.839 176.600 0.005 0.000 0.987 220 K CA -0.977 55.300 56.287 -0.017 0.000 0.844 220 K CB 1.098 33.585 32.500 -0.022 0.000 1.237 220 K HN 0.060 nan 8.250 nan 0.000 0.447 221 D N 2.472 122.874 120.400 0.004 0.000 2.525 221 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 221 D C -0.597 175.706 176.300 0.005 0.000 1.137 221 D CA 0.978 54.984 54.000 0.011 0.000 0.868 221 D CB 1.108 41.915 40.800 0.012 0.000 1.180 221 D HN 0.403 nan 8.370 nan 0.000 0.465 222 T N 2.327 116.878 114.554 -0.005 0.000 2.991 222 T HA 0.242 4.592 4.350 -0.000 0.000 0.303 222 T C 0.053 174.738 174.700 -0.026 0.000 1.015 222 T CA -0.806 61.272 62.100 -0.036 0.000 1.007 222 T CB 2.062 70.857 68.868 -0.122 0.000 1.034 222 T HN 0.138 nan 8.240 nan 0.000 0.446 223 K N 2.645 123.042 120.400 -0.005 0.000 2.144 223 K HA 0.680 5.000 4.320 -0.000 0.000 0.270 223 K C -0.930 175.678 176.600 0.013 0.000 1.005 223 K CA -0.576 55.718 56.287 0.011 0.000 0.932 223 K CB 0.656 33.167 32.500 0.018 0.000 1.021 223 K HN 0.520 nan 8.250 nan 0.000 0.462 224 I N 2.018 122.598 120.570 0.018 0.000 2.548 224 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 224 I C -0.790 175.326 176.117 -0.002 0.000 1.103 224 I CA -0.534 60.786 61.300 0.033 0.000 1.049 224 I CB 2.112 40.140 38.000 0.046 0.000 1.232 224 I HN 0.475 nan 8.210 nan 0.000 0.429 225 S N 6.677 122.359 115.700 -0.031 0.000 2.420 225 S HA 0.443 4.913 4.470 -0.000 0.000 0.313 225 S C 0.870 175.378 174.600 -0.152 0.000 1.079 225 S CA -0.603 57.531 58.200 -0.110 0.000 1.104 225 S CB 0.572 63.710 63.200 -0.103 0.000 0.969 225 S HN 0.629 nan 8.310 nan 0.000 0.471 226 L N 4.560 125.683 121.223 -0.167 0.000 2.395 226 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 226 L C 2.034 178.701 176.870 -0.338 0.000 1.130 226 L CA 0.693 55.473 54.840 -0.100 0.000 0.826 226 L CB -0.592 41.558 42.059 0.153 0.000 0.941 226 L HN 0.799 nan 8.230 nan 0.000 0.451 227 Y N 1.470 121.147 120.300 -1.040 0.000 2.089 227 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 227 Y C 2.544 178.169 175.900 -0.458 0.000 1.139 227 Y CA 1.447 58.834 58.100 -1.187 0.000 1.123 227 Y CB -0.473 37.219 38.460 -1.280 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.493 228 A N 0.777 123.268 122.820 -0.548 0.000 1.908 228 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 228 A C 2.470 179.860 177.584 -0.325 0.000 1.181 228 A CA 1.894 53.654 52.037 -0.460 0.000 0.627 228 A CB -1.250 17.622 19.000 -0.214 0.000 0.818 228 A HN 0.652 nan 8.150 nan 0.000 0.445 229 L N -1.192 119.896 121.223 -0.226 0.000 1.982 229 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 229 L C 2.850 179.648 176.870 -0.120 0.000 1.078 229 L CA 1.820 56.578 54.840 -0.137 0.000 0.749 229 L CB -0.267 41.747 42.059 -0.074 0.000 0.894 229 L HN 0.435 nan 8.230 nan 0.000 0.436 230 M N -1.322 118.231 119.600 -0.079 0.000 2.156 230 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 230 M C 2.181 178.469 176.300 -0.021 0.000 1.067 230 M CA 1.578 56.875 55.300 -0.004 0.000 1.131 230 M CB -0.278 32.391 32.600 0.115 0.000 1.368 230 M HN 0.330 nan 8.290 nan 0.000 0.416 231 Q N 0.322 120.069 119.800 -0.088 0.000 2.204 231 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 231 Q C 1.570 177.444 176.000 -0.211 0.000 0.946 231 Q CA 0.849 56.595 55.803 -0.095 0.000 0.859 231 Q CB 0.491 29.219 28.738 -0.017 0.000 0.946 231 Q HN 0.162 nan 8.270 nan 0.000 0.474 232 K N -1.189 118.996 120.400 -0.358 0.000 2.354 232 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 232 K C 0.826 177.316 176.600 -0.184 0.000 1.045 232 K CA 0.825 56.931 56.287 -0.301 0.000 1.026 232 K CB 1.009 33.251 32.500 -0.431 0.000 0.866 232 K HN 0.305 nan 8.250 nan 0.000 0.530 233 G N 2.722 111.424 108.800 -0.163 0.000 2.142 233 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.225 233 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.225 233 G C -0.619 174.217 174.900 -0.105 0.000 1.015 233 G CA 0.155 45.189 45.100 -0.110 0.000 0.716 233 G HN 0.292 nan 8.290 nan 0.000 0.508 234 D N 0.638 120.962 120.400 -0.127 0.000 2.468 234 D HA 0.389 5.029 4.640 -0.000 0.000 0.218 234 D C 1.766 178.007 176.300 -0.098 0.000 1.155 234 D CA -0.595 53.340 54.000 -0.108 0.000 0.924 234 D CB -0.148 40.581 40.800 -0.119 0.000 1.029 234 D HN 0.243 nan 8.370 nan 0.000 0.515 235 L N 2.428 123.597 121.223 -0.089 0.000 2.650 235 L HA -0.007 4.333 4.340 -0.000 0.000 0.235 235 L C 1.954 178.751 176.870 -0.122 0.000 1.149 235 L CA 0.214 54.997 54.840 -0.096 0.000 0.887 235 L CB -0.309 41.700 42.059 -0.083 0.000 1.021 235 L HN 0.316 nan 8.230 nan 0.000 0.441 236 T N -0.635 113.853 114.554 -0.109 0.000 2.915 236 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 236 T C 1.829 176.436 174.700 -0.155 0.000 1.071 236 T CA 1.053 63.081 62.100 -0.120 0.000 1.132 236 T CB -0.020 68.805 68.868 -0.071 0.000 0.878 236 T HN 0.334 nan 8.240 nan 0.000 0.479 237 Q N 0.895 120.632 119.800 -0.105 0.000 2.451 237 Q HA 0.170 4.510 4.340 -0.000 0.000 0.206 237 Q C 0.603 176.580 176.000 -0.037 0.000 0.947 237 Q CA 0.170 55.960 55.803 -0.022 0.000 0.937 237 Q CB -0.195 28.532 28.738 -0.018 0.000 1.025 237 Q HN 0.338 nan 8.270 nan 0.000 0.511 238 N N 0.732 119.315 118.700 -0.195 0.000 2.498 238 N HA 0.161 4.901 4.740 -0.000 0.000 0.287 238 N C -1.400 173.871 175.510 -0.398 0.000 1.097 238 N CA -0.056 52.900 53.050 -0.157 0.000 0.973 238 N CB 0.573 38.993 38.487 -0.113 0.000 1.153 238 N HN -0.024 nan 8.380 nan 0.000 0.472 239 H N 0.448 119.503 119.070 -0.025 0.000 2.865 239 H HA 0.362 4.918 4.556 -0.000 0.000 0.362 239 H C -0.929 174.371 175.328 -0.047 0.000 1.114 239 H CA -0.783 55.255 56.048 -0.017 0.000 1.208 239 H CB 1.361 31.123 29.762 0.001 0.000 1.727 239 H HN 0.364 nan 8.280 nan 0.000 0.534 240 L N 3.135 124.392 121.223 0.056 0.000 2.416 240 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 240 L C -1.045 175.750 176.870 -0.124 0.000 1.161 240 L CA 0.111 54.898 54.840 -0.089 0.000 0.845 240 L CB 0.102 42.076 42.059 -0.142 0.000 1.119 240 L HN 0.511 nan 8.230 nan 0.000 0.464 241 L N 5.930 127.028 121.223 -0.207 0.000 2.307 241 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 241 L C -0.817 175.887 176.870 -0.277 0.000 1.051 241 L CA -0.551 54.209 54.840 -0.133 0.000 0.804 241 L CB 0.924 42.942 42.059 -0.067 0.000 1.197 241 L HN 0.572 nan 8.230 nan 0.000 0.431 242 Y N -0.074 120.223 120.300 -0.006 0.000 2.621 242 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 242 Y C 0.538 176.514 175.900 0.126 0.000 1.074 242 Y CA -0.749 57.406 58.100 0.091 0.000 1.149 242 Y CB 0.955 39.488 38.460 0.120 0.000 1.302 242 Y HN 0.455 nan 8.280 nan 0.000 0.501 243 H N 0.420 119.630 119.070 0.234 0.000 3.034 243 H HA 0.177 4.733 4.556 -0.000 0.000 0.324 243 H C 0.931 176.348 175.328 0.148 0.000 1.015 243 H CA 1.665 57.794 56.048 0.135 0.000 1.429 243 H CB 0.329 30.163 29.762 0.120 0.000 1.429 243 H HN 0.938 nan 8.280 nan 0.000 0.585 244 G N 4.482 112.975 108.800 -0.512 0.000 2.254 244 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 244 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 244 G C 0.046 174.951 174.900 0.010 0.000 1.003 244 G CA 0.162 45.070 45.100 -0.320 0.000 0.622 244 G HN 0.677 nan 8.290 nan 0.000 0.507 245 D N 0.757 121.195 120.400 0.062 0.000 2.443 245 D HA 0.397 5.037 4.640 -0.000 0.000 0.234 245 D C 0.866 177.264 176.300 0.162 0.000 1.172 245 D CA 0.683 54.767 54.000 0.140 0.000 0.878 245 D CB 0.557 41.444 40.800 0.146 0.000 1.204 245 D HN 0.475 nan 8.370 nan 0.000 0.453 246 I N 1.408 122.081 120.570 0.173 0.000 2.465 246 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 246 I C -0.747 175.468 176.117 0.163 0.000 1.014 246 I CA -1.001 60.420 61.300 0.202 0.000 1.093 246 I CB 1.735 39.836 38.000 0.168 0.000 1.267 246 I HN 0.014 nan 8.210 nan 0.000 0.431 247 L N 7.361 128.687 121.223 0.171 0.000 2.318 247 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 247 L C -1.365 175.626 176.870 0.202 0.000 1.008 247 L CA -0.220 54.708 54.840 0.146 0.000 0.846 247 L CB 0.932 43.045 42.059 0.090 0.000 1.220 247 L HN 0.397 nan 8.230 nan 0.000 0.423 248 F N 6.037 126.016 119.950 0.049 0.000 2.427 248 F HA 0.652 5.179 4.527 -0.000 0.000 0.346 248 F C -0.674 175.154 175.800 0.047 0.000 1.120 248 F CA -0.817 57.211 58.000 0.046 0.000 1.033 248 F CB 1.032 40.054 39.000 0.038 0.000 1.126 248 F HN 0.299 nan 8.300 nan 0.000 0.462 249 I N 8.791 128.920 120.570 -0.734 0.000 2.330 249 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 249 I C -2.280 173.267 176.117 -0.950 0.000 1.025 249 I CA -2.364 58.582 61.300 -0.590 0.000 1.197 249 I CB 0.743 38.585 38.000 -0.263 0.000 1.358 249 I HN 0.420 nan 8.210 nan 0.000 0.467 250 P HA 0.176 nan 4.420 nan 0.000 0.270 250 P C -0.338 176.867 177.300 -0.158 0.000 1.223 250 P CA -0.336 62.561 63.100 -0.339 0.000 0.785 250 P CB 0.528 32.228 31.700 -0.001 0.000 0.923 251 S N 0.825 116.502 115.700 -0.038 0.000 2.681 251 S HA 0.163 4.633 4.470 -0.000 0.000 0.270 251 S C 0.970 175.568 174.600 -0.003 0.000 1.209 251 S CA -0.535 57.654 58.200 -0.019 0.000 0.988 251 S CB 0.060 63.267 63.200 0.012 0.000 1.006 251 S HN 0.514 nan 8.310 nan 0.000 0.558 252 N N -0.114 118.575 118.700 -0.019 0.000 2.515 252 N HA -0.028 4.712 4.740 -0.000 0.000 0.191 252 N C 0.105 175.591 175.510 -0.041 0.000 1.182 252 N CA 0.298 53.330 53.050 -0.030 0.000 0.879 252 N CB -0.581 37.879 38.487 -0.046 0.000 0.984 252 N HN 0.519 nan 8.380 nan 0.000 0.453 253 D N 1.075 121.469 120.400 -0.011 0.000 2.221 253 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 253 D C 0.262 176.552 176.300 -0.015 0.000 0.982 253 D CA 1.282 55.281 54.000 -0.002 0.000 0.857 253 D CB -0.163 40.661 40.800 0.040 0.000 0.934 253 D HN 0.634 nan 8.370 nan 0.000 0.475 254 D N -0.690 119.708 120.400 -0.002 0.000 2.463 254 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 254 D C 0.423 176.645 176.300 -0.129 0.000 1.174 254 D CA -0.127 53.871 54.000 -0.004 0.000 0.829 254 D CB -0.585 40.291 40.800 0.125 0.000 0.993 254 D HN 0.159 nan 8.370 nan 0.000 0.497 255 L N 0.615 121.738 121.223 -0.167 0.000 2.956 255 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 255 L C 0.168 176.840 176.870 -0.330 0.000 1.291 255 L CA -0.448 54.269 54.840 -0.206 0.000 1.122 255 L CB 0.087 42.078 42.059 -0.114 0.000 1.461 255 L HN -0.198 nan 8.230 nan 0.000 0.470 256 K N 1.193 121.240 120.400 -0.587 0.000 2.174 256 K HA 0.581 4.901 4.320 -0.000 0.000 0.275 256 K C -0.512 175.617 176.600 -0.784 0.000 1.015 256 K CA -0.424 55.420 56.287 -0.738 0.000 0.933 256 K CB 2.832 34.746 32.500 -0.978 0.000 1.025 256 K HN -0.061 nan 8.250 nan 0.000 0.463 257 V N 4.107 123.560 119.914 -0.768 0.000 2.668 257 V HA 0.355 4.475 4.120 -0.000 0.000 0.304 257 V C -1.262 174.488 176.094 -0.573 0.000 1.071 257 V CA -0.906 61.047 62.300 -0.578 0.000 0.894 257 V CB 1.273 32.943 31.823 -0.254 0.000 1.008 257 V HN 0.505 nan 8.190 nan 0.000 0.425 258 F N 3.738 123.716 119.950 0.047 0.000 2.427 258 F HA 0.668 5.195 4.527 -0.000 0.000 0.346 258 F C 0.109 175.960 175.800 0.086 0.000 1.120 258 F CA -1.062 56.978 58.000 0.067 0.000 1.033 258 F CB 1.778 40.832 39.000 0.090 0.000 1.126 258 F HN 0.166 nan 8.300 nan 0.000 0.462 259 V N 5.216 125.268 119.914 0.230 0.000 2.313 259 V HA 0.486 4.606 4.120 -0.000 0.000 0.278 259 V C -0.053 176.138 176.094 0.163 0.000 1.017 259 V CA -0.536 61.865 62.300 0.168 0.000 0.823 259 V CB 0.755 32.635 31.823 0.095 0.000 1.010 259 V HN 0.791 nan 8.190 nan 0.000 0.443 260 M N 2.873 122.590 119.600 0.195 0.000 2.690 260 M HA 0.885 5.365 4.480 -0.000 0.000 0.302 260 M C 0.757 177.133 176.300 0.127 0.000 1.234 260 M CA 0.015 55.428 55.300 0.188 0.000 0.853 260 M CB 2.472 35.217 32.600 0.241 0.000 1.748 260 M HN 0.830 nan 8.290 nan 0.000 0.469 261 G N 1.103 109.947 108.800 0.074 0.000 2.594 261 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 261 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 261 G C -0.846 173.967 174.900 -0.145 0.000 1.163 261 G CA -0.542 44.459 45.100 -0.165 0.000 1.074 261 G HN 0.645 nan 8.290 nan 0.000 0.589 262 E N 1.081 121.135 120.200 -0.244 0.000 2.110 262 E HA 0.486 4.836 4.350 -0.000 0.000 0.300 262 E C 0.312 176.862 176.600 -0.084 0.000 1.278 262 E CA 0.344 56.671 56.400 -0.122 0.000 1.365 262 E CB 0.115 29.745 29.700 -0.116 0.000 1.283 262 E HN 1.276 nan 8.360 nan 0.000 0.490 263 V N -1.043 118.841 119.914 -0.051 0.000 2.962 263 V HA 0.661 4.781 4.120 -0.000 0.000 0.313 263 V C 1.496 177.585 176.094 -0.008 0.000 1.099 263 V CA -0.494 61.790 62.300 -0.026 0.000 0.971 263 V CB 1.451 33.265 31.823 -0.015 0.000 1.028 263 V HN 0.256 nan 8.190 nan 0.000 0.430 264 G N 1.081 109.878 108.800 -0.005 0.000 2.545 264 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.222 264 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.222 264 G C 0.604 175.508 174.900 0.007 0.000 1.126 264 G CA 1.604 46.704 45.100 0.001 0.000 0.754 264 G HN 0.880 nan 8.290 nan 0.000 0.583 265 K N -0.231 120.176 120.400 0.012 0.000 2.651 265 K HA 0.230 4.550 4.320 -0.000 0.000 0.259 265 K C -0.836 175.784 176.600 0.032 0.000 1.017 265 K CA -0.386 55.913 56.287 0.021 0.000 0.897 265 K CB 1.117 33.628 32.500 0.019 0.000 1.262 265 K HN 0.124 nan 8.250 nan 0.000 0.460 266 Q N 1.896 121.721 119.800 0.041 0.000 2.271 266 Q HA 0.175 4.515 4.340 -0.000 0.000 0.273 266 Q C -0.730 175.314 176.000 0.073 0.000 1.051 266 Q CA 0.408 56.249 55.803 0.063 0.000 0.901 266 Q CB 1.138 29.917 28.738 0.068 0.000 1.174 266 Q HN 0.415 nan 8.270 nan 0.000 0.385 267 S N 1.101 116.857 115.700 0.093 0.000 2.595 267 S HA 0.475 4.945 4.470 -0.000 0.000 0.281 267 S C -0.733 173.957 174.600 0.149 0.000 1.117 267 S CA -0.762 57.494 58.200 0.094 0.000 0.873 267 S CB 2.137 65.371 63.200 0.057 0.000 1.108 267 S HN 0.450 nan 8.310 nan 0.000 0.477 268 T N 2.515 117.157 114.554 0.147 0.000 2.799 268 T HA 0.601 4.951 4.350 -0.000 0.000 0.286 268 T C -0.487 174.220 174.700 0.012 0.000 0.973 268 T CA -0.356 61.843 62.100 0.165 0.000 1.035 268 T CB 0.200 69.215 68.868 0.244 0.000 0.932 268 T HN 0.305 nan 8.240 nan 0.000 0.469 269 L N 2.546 123.706 121.223 -0.104 0.000 2.303 269 L HA 0.651 4.991 4.340 -0.000 0.000 0.266 269 L C 0.045 176.809 176.870 -0.177 0.000 1.011 269 L CA -1.147 53.624 54.840 -0.115 0.000 0.818 269 L CB 1.841 43.842 42.059 -0.098 0.000 1.326 269 L HN 0.364 nan 8.230 nan 0.000 0.435 270 K N 1.931 122.254 120.400 -0.129 0.000 2.397 270 K HA 0.522 4.842 4.320 -0.000 0.000 0.253 270 K C -1.101 175.432 176.600 -0.111 0.000 0.932 270 K CA -0.641 55.563 56.287 -0.137 0.000 0.795 270 K CB 2.503 34.943 32.500 -0.099 0.000 1.159 270 K HN 0.513 nan 8.250 nan 0.000 0.424 271 M N 3.076 122.604 119.600 -0.119 0.000 2.239 271 M HA -0.023 4.457 4.480 -0.000 0.000 0.348 271 M C 0.566 176.827 176.300 -0.065 0.000 1.239 271 M CA 0.075 55.322 55.300 -0.089 0.000 1.114 271 M CB 0.127 32.674 32.600 -0.089 0.000 1.641 271 M HN 0.660 nan 8.290 nan 0.000 0.453 272 D N 2.788 123.154 120.400 -0.058 0.000 2.403 272 D HA 0.120 4.760 4.640 -0.000 0.000 0.278 272 D C 0.738 177.018 176.300 -0.034 0.000 1.230 272 D CA -0.164 53.800 54.000 -0.061 0.000 1.062 272 D CB 0.395 41.154 40.800 -0.068 0.000 1.119 272 D HN 0.462 nan 8.370 nan 0.000 0.557 273 R N -1.158 119.298 120.500 -0.073 0.000 2.189 273 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 273 R C 1.901 178.313 176.300 0.187 0.000 1.092 273 R CA 1.329 57.418 56.100 -0.018 0.000 0.989 273 R CB -0.156 29.886 30.300 -0.431 0.000 0.876 273 R HN 0.575 nan 8.270 nan 0.000 0.457 274 S N -1.069 114.659 115.700 0.046 0.000 2.593 274 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 274 S C 1.025 175.591 174.600 -0.056 0.000 0.966 274 S CA -0.006 58.197 58.200 0.005 0.000 0.914 274 S CB 0.467 63.662 63.200 -0.009 0.000 0.776 274 S HN 0.507 nan 8.310 nan 0.000 0.523 275 G N 1.018 109.795 108.800 -0.039 0.000 2.527 275 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.227 275 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.227 275 G C -0.670 174.189 174.900 -0.068 0.000 1.291 275 G CA -0.125 44.932 45.100 -0.071 0.000 0.904 275 G HN 0.758 nan 8.290 nan 0.000 0.577 276 M N 0.838 120.390 119.600 -0.080 0.000 2.322 276 M HA 0.570 5.050 4.480 -0.000 0.000 0.285 276 M C 0.172 176.435 176.300 -0.062 0.000 1.119 276 M CA 0.007 55.268 55.300 -0.064 0.000 0.953 276 M CB 2.144 34.704 32.600 -0.066 0.000 1.701 276 M HN 1.393 nan 8.290 nan 0.000 0.479 277 T N 0.890 115.424 114.554 -0.033 0.000 2.943 277 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 277 T C 0.781 175.508 174.700 0.044 0.000 1.015 277 T CA -0.961 61.137 62.100 -0.003 0.000 1.042 277 T CB 1.407 70.279 68.868 0.006 0.000 1.055 277 T HN 0.717 nan 8.240 nan 0.000 0.500 278 L N 1.992 123.290 121.223 0.124 0.000 2.051 278 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 278 L C 2.712 179.619 176.870 0.061 0.000 1.076 278 L CA 2.661 57.581 54.840 0.134 0.000 0.758 278 L CB -1.474 40.692 42.059 0.178 0.000 0.890 278 L HN 0.952 nan 8.230 nan 0.000 0.433 279 A N -0.952 121.894 122.820 0.044 0.000 1.908 279 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 279 A C 2.344 179.935 177.584 0.012 0.000 1.181 279 A CA 1.916 53.965 52.037 0.020 0.000 0.627 279 A CB -0.766 18.242 19.000 0.015 0.000 0.818 279 A HN 0.670 nan 8.150 nan 0.000 0.445 280 E N -0.251 119.954 120.200 0.009 0.000 2.106 280 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 280 E C 2.085 178.685 176.600 0.001 0.000 0.984 280 E CA 0.912 57.311 56.400 -0.001 0.000 0.806 280 E CB -0.268 29.425 29.700 -0.011 0.000 0.750 280 E HN 0.533 nan 8.360 nan 0.000 0.458 281 A N 0.982 123.808 122.820 0.011 0.000 1.908 281 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 281 A C 2.151 179.747 177.584 0.019 0.000 1.181 281 A CA 1.330 53.376 52.037 0.016 0.000 0.627 281 A CB -0.635 18.388 19.000 0.038 0.000 0.818 281 A HN 0.308 nan 8.150 nan 0.000 0.445 282 L N -0.919 120.315 121.223 0.018 0.000 2.005 282 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 282 L C 2.878 179.751 176.870 0.004 0.000 1.072 282 L CA 1.133 55.979 54.840 0.010 0.000 0.744 282 L CB -0.917 41.144 42.059 0.004 0.000 0.895 282 L HN 0.454 nan 8.230 nan 0.000 0.433 283 G N -0.247 108.554 108.800 0.002 0.000 2.450 283 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 283 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 283 G C 1.381 176.280 174.900 -0.002 0.000 1.130 283 G CA 0.720 45.819 45.100 -0.001 0.000 0.760 283 G HN 0.302 nan 8.290 nan 0.000 0.557 284 N N 1.009 119.708 118.700 -0.001 0.000 2.331 284 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 284 N C 2.016 177.528 175.510 0.004 0.000 1.019 284 N CA 0.915 53.963 53.050 -0.003 0.000 0.881 284 N CB -0.232 38.250 38.487 -0.008 0.000 0.972 284 N HN 0.291 nan 8.380 nan 0.000 0.435 285 A N 0.484 123.309 122.820 0.009 0.000 2.291 285 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 285 A C 0.231 177.819 177.584 0.008 0.000 1.262 285 A CA -0.039 52.007 52.037 0.014 0.000 0.867 285 A CB -0.493 18.520 19.000 0.021 0.000 0.888 285 A HN 0.299 nan 8.150 nan 0.000 0.487 286 E N -2.144 118.058 120.200 0.004 0.000 2.868 286 E HA -0.172 4.178 4.350 -0.000 0.000 0.278 286 E C 0.630 177.229 176.600 -0.002 0.000 1.009 286 E CA 0.503 56.904 56.400 0.001 0.000 0.856 286 E CB -2.057 27.644 29.700 0.002 0.000 1.428 286 E HN 1.876 nan 8.360 nan 0.000 0.423 287 G N -0.338 108.460 108.800 -0.002 0.000 2.781 287 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.683 287 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.683 287 G C -0.089 174.804 174.900 -0.011 0.000 1.390 287 G CA -0.430 44.666 45.100 -0.006 0.000 0.850 287 G HN 0.252 nan 8.290 nan 0.000 0.557 288 I N 0.851 121.411 120.570 -0.016 0.000 2.587 288 I HA 0.176 4.346 4.170 -0.000 0.000 0.284 288 I C 1.524 177.628 176.117 -0.022 0.000 1.134 288 I CA 0.278 61.563 61.300 -0.025 0.000 1.410 288 I CB 1.083 39.065 38.000 -0.030 0.000 1.392 288 I HN 0.576 nan 8.210 nan 0.000 0.545 289 S N 6.035 121.720 115.700 -0.024 0.000 2.973 289 S HA -0.083 4.387 4.470 -0.000 0.000 0.357 289 S C 1.285 175.875 174.600 -0.015 0.000 1.159 289 S CA -0.258 57.931 58.200 -0.018 0.000 1.423 289 S CB -0.065 63.124 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.898 122.691 119.800 -0.011 0.000 2.541 290 Q HA -0.058 4.282 4.340 -0.000 0.000 0.215 290 Q C 0.625 176.620 176.000 -0.007 0.000 0.977 290 Q CA 0.936 56.733 55.803 -0.010 0.000 0.934 290 Q CB 0.129 28.862 28.738 -0.008 0.000 0.988 290 Q HN 0.746 nan 8.270 nan 0.000 0.521 291 E N -1.526 118.670 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.528 4.350 -0.000 0.000 0.214 291 E C 0.762 177.360 176.600 -0.002 0.000 0.979 291 E CA 0.175 56.574 56.400 -0.003 0.000 1.002 291 E CB 0.655 30.354 29.700 -0.002 0.000 1.048 291 E HN 0.188 nan 8.360 nan 0.000 0.488 292 M N -0.715 118.882 119.600 -0.004 0.000 2.204 292 M HA 0.136 4.616 4.480 -0.000 0.000 0.407 292 M C -0.056 176.241 176.300 -0.004 0.000 0.920 292 M CA -0.144 55.155 55.300 -0.002 0.000 1.037 292 M CB 1.184 33.784 32.600 -0.001 0.000 2.010 292 M HN -0.041 nan 8.290 nan 0.000 0.674 293 S N 0.509 116.203 115.700 -0.010 0.000 2.523 293 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 293 S C -0.279 174.319 174.600 -0.004 0.000 1.281 293 S CA -0.488 57.703 58.200 -0.016 0.000 1.050 293 S CB 1.045 64.230 63.200 -0.025 0.000 0.937 293 S HN 0.189 nan 8.310 nan 0.000 0.492 294 D N 2.691 123.095 120.400 0.006 0.000 2.470 294 D HA 0.410 5.050 4.640 -0.000 0.000 0.226 294 D C 1.210 177.517 176.300 0.011 0.000 1.196 294 D CA -0.178 53.836 54.000 0.022 0.000 0.979 294 D CB 0.352 41.185 40.800 0.055 0.000 1.059 294 D HN 0.664 nan 8.370 nan 0.000 0.515 295 A N 2.639 125.455 122.820 -0.006 0.000 2.076 295 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 295 A C 1.905 179.466 177.584 -0.038 0.000 1.160 295 A CA 1.781 53.803 52.037 -0.024 0.000 0.653 295 A CB -0.670 18.316 19.000 -0.023 0.000 0.801 295 A HN 0.572 nan 8.150 nan 0.000 0.455 296 T N -3.206 111.335 114.554 -0.020 0.000 3.361 296 T HA 0.354 4.704 4.350 -0.000 0.000 0.251 296 T C 0.691 175.362 174.700 -0.049 0.000 1.131 296 T CA 0.538 62.617 62.100 -0.035 0.000 1.001 296 T CB -0.213 68.654 68.868 -0.002 0.000 1.003 296 T HN 0.586 nan 8.240 nan 0.000 0.558 297 G N 1.238 110.016 108.800 -0.037 0.000 4.566 297 G HA2 0.556 4.516 3.960 -0.000 0.000 0.307 297 G HA3 0.556 4.516 3.960 -0.000 0.000 0.307 297 G C -0.481 174.392 174.900 -0.044 0.000 1.383 297 G CA -0.665 44.462 45.100 0.045 0.000 0.910 297 G HN 0.561 nan 8.290 nan 0.000 0.538 298 I N 1.144 121.511 120.570 -0.338 0.000 2.355 298 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 298 I C -0.854 175.029 176.117 -0.390 0.000 0.999 298 I CA -0.710 60.465 61.300 -0.208 0.000 1.163 298 I CB 1.380 39.286 38.000 -0.158 0.000 1.316 298 I HN 0.085 nan 8.210 nan 0.000 0.454 299 F N 5.148 125.163 119.950 0.107 0.000 2.546 299 F HA 0.580 5.107 4.527 -0.000 0.000 0.320 299 F C -0.149 175.751 175.800 0.168 0.000 1.076 299 F CA -0.947 57.140 58.000 0.145 0.000 0.928 299 F CB 2.118 41.238 39.000 0.201 0.000 1.189 299 F HN -0.058 nan 8.300 nan 0.000 0.465 300 V N 3.514 123.657 119.914 0.383 0.000 2.357 300 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 300 V C -0.764 175.603 176.094 0.455 0.000 1.015 300 V CA -0.775 61.756 62.300 0.385 0.000 0.827 300 V CB 1.376 33.413 31.823 0.356 0.000 1.018 300 V HN 0.512 nan 8.190 nan 0.000 0.432 301 V N 5.636 125.761 119.914 0.351 0.000 2.353 301 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 301 V C 0.428 176.690 176.094 0.280 0.000 1.049 301 V CA -0.372 62.096 62.300 0.279 0.000 0.896 301 V CB 0.697 32.634 31.823 0.190 0.000 1.025 301 V HN 0.814 nan 8.190 nan 0.000 0.475 302 R N 4.465 125.148 120.500 0.305 0.000 2.288 302 R HA 0.331 4.671 4.340 -0.000 0.000 0.326 302 R C 0.144 176.561 176.300 0.195 0.000 0.959 302 R CA -0.469 55.794 56.100 0.271 0.000 0.834 302 R CB 0.902 31.413 30.300 0.353 0.000 1.157 302 R HN 0.829 nan 8.270 nan 0.000 0.470 303 Q N 3.594 123.488 119.800 0.157 0.000 2.386 303 Q HA 0.001 4.341 4.340 -0.000 0.000 0.282 303 Q C -1.166 174.890 176.000 0.093 0.000 1.050 303 Q CA 0.217 56.083 55.803 0.105 0.000 0.918 303 Q CB 0.737 29.523 28.738 0.080 0.000 1.266 303 Q HN 0.529 nan 8.270 nan 0.000 0.423 304 L N 3.003 124.267 121.223 0.069 0.000 2.279 304 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 304 L C -1.391 175.502 176.870 0.037 0.000 1.019 304 L CA -0.359 54.517 54.840 0.060 0.000 0.823 304 L CB 2.153 44.251 42.059 0.065 0.000 1.358 304 L HN 0.707 nan 8.230 nan 0.000 0.432 305 K N 0.887 121.307 120.400 0.032 0.000 2.542 305 K HA 0.574 4.893 4.320 -0.000 0.000 0.259 305 K C -0.311 176.301 176.600 0.019 0.000 0.932 305 K CA -0.251 56.048 56.287 0.019 0.000 0.820 305 K CB 1.908 34.416 32.500 0.014 0.000 1.345 305 K HN 0.833 nan 8.250 nan 0.000 0.432 306 G N 1.780 110.588 108.800 0.013 0.000 2.137 306 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 306 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 306 G C -0.207 174.703 174.900 0.017 0.000 1.002 306 G CA 0.427 45.535 45.100 0.013 0.000 0.702 306 G HN 0.648 nan 8.290 nan 0.000 0.515 307 D N -0.924 119.488 120.400 0.019 0.000 2.357 307 D HA 0.516 5.156 4.640 -0.000 0.000 0.242 307 D C 1.699 178.010 176.300 0.018 0.000 1.153 307 D CA -0.558 53.456 54.000 0.023 0.000 0.918 307 D CB 0.602 41.419 40.800 0.028 0.000 1.181 307 D HN 0.040 nan 8.370 nan 0.000 0.435 308 R N 0.338 120.850 120.500 0.020 0.000 2.123 308 R HA 0.024 4.364 4.340 -0.000 0.000 0.209 308 R C 1.928 178.237 176.300 0.015 0.000 1.078 308 R CA 1.086 57.195 56.100 0.016 0.000 1.028 308 R CB -1.371 28.939 30.300 0.016 0.000 0.939 308 R HN 0.642 nan 8.270 nan 0.000 0.463 309 T N -1.589 112.975 114.554 0.018 0.000 3.163 309 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 309 T C 1.302 176.010 174.700 0.015 0.000 1.156 309 T CA 0.880 62.989 62.100 0.016 0.000 1.072 309 T CB -0.076 68.802 68.868 0.017 0.000 0.937 309 T HN 0.450 nan 8.240 nan 0.000 0.528 310 G N 1.144 109.953 108.800 0.015 0.000 2.141 310 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 310 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 310 G C -0.001 174.908 174.900 0.014 0.000 0.982 310 G CA -0.198 44.910 45.100 0.012 0.000 0.662 310 G HN 0.560 nan 8.290 nan 0.000 0.527 311 K N 0.391 120.803 120.400 0.020 0.000 2.237 311 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 311 K C 1.622 178.235 176.600 0.023 0.000 1.015 311 K CA -0.095 56.206 56.287 0.023 0.000 0.949 311 K CB 1.002 33.522 32.500 0.032 0.000 0.976 311 K HN 0.647 nan 8.250 nan 0.000 0.472 312 I N -2.414 118.168 120.570 0.020 0.000 4.227 312 I HA 0.408 4.578 4.170 -0.000 0.000 0.334 312 I C 0.126 176.262 176.117 0.032 0.000 1.341 312 I CA -0.403 60.906 61.300 0.015 0.000 1.123 312 I CB 0.870 38.864 38.000 -0.009 0.000 1.097 312 I HN 0.312 nan 8.210 nan 0.000 0.399 313 A N 0.813 123.660 122.820 0.046 0.000 2.565 313 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 313 A C -1.956 175.672 177.584 0.073 0.000 1.062 313 A CA -0.602 51.475 52.037 0.067 0.000 0.723 313 A CB 0.957 19.993 19.000 0.060 0.000 1.282 313 A HN 0.104 nan 8.150 nan 0.000 0.400 314 D N 1.255 121.710 120.400 0.092 0.000 2.210 314 D HA 0.623 5.263 4.640 -0.000 0.000 0.249 314 D C -0.221 176.057 176.300 -0.037 0.000 1.062 314 D CA 0.314 54.327 54.000 0.022 0.000 0.891 314 D CB 1.291 42.065 40.800 -0.044 0.000 1.186 314 D HN 0.456 nan 8.370 nan 0.000 0.432 315 I N 1.908 122.412 120.570 -0.110 0.000 2.433 315 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 315 I C -0.915 175.125 176.117 -0.127 0.000 1.001 315 I CA -0.955 60.347 61.300 0.005 0.000 1.119 315 I CB 1.174 39.241 38.000 0.112 0.000 1.289 315 I HN 0.178 nan 8.210 nan 0.000 0.438 316 Y N 4.246 124.689 120.300 0.237 0.000 2.328 316 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 316 Y C 0.067 175.948 175.900 -0.032 0.000 0.960 316 Y CA -0.603 57.550 58.100 0.089 0.000 1.134 316 Y CB 1.515 39.919 38.460 -0.093 0.000 1.166 316 Y HN 0.481 nan 8.280 nan 0.000 0.464 317 Q N 3.484 123.280 119.800 -0.007 0.000 2.282 317 Q HA 0.601 4.941 4.340 -0.000 0.000 0.260 317 Q C -1.994 173.830 176.000 -0.293 0.000 0.964 317 Q CA -1.092 54.483 55.803 -0.380 0.000 0.880 317 Q CB 1.684 30.215 28.738 -0.345 0.000 1.286 317 Q HN 0.756 nan 8.270 nan 0.000 0.445 318 L N 4.093 125.089 121.223 -0.377 0.000 2.333 318 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 318 L C -1.079 175.664 176.870 -0.210 0.000 1.004 318 L CA -0.342 54.354 54.840 -0.240 0.000 0.820 318 L CB 1.642 43.572 42.059 -0.216 0.000 1.247 318 L HN 0.661 nan 8.230 nan 0.000 0.416 319 N N 4.142 122.761 118.700 -0.135 0.000 2.868 319 N HA 0.322 5.062 4.740 -0.000 0.000 0.252 319 N C -0.238 175.229 175.510 -0.071 0.000 1.130 319 N CA 0.182 53.175 53.050 -0.095 0.000 1.026 319 N CB 0.812 39.261 38.487 -0.063 0.000 1.335 319 N HN 0.665 nan 8.380 nan 0.000 0.516 320 A N 2.738 125.513 122.820 -0.075 0.000 2.797 320 A HA 0.140 4.460 4.320 -0.000 0.000 0.287 320 A C 1.338 178.899 177.584 -0.039 0.000 1.369 320 A CA -0.315 51.689 52.037 -0.055 0.000 0.968 320 A CB -0.164 18.799 19.000 -0.061 0.000 1.069 320 A HN 0.664 nan 8.150 nan 0.000 0.571 321 Q N -0.043 119.738 119.800 -0.033 0.000 2.291 321 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 321 Q C -0.236 175.753 176.000 -0.018 0.000 0.970 321 Q CA 0.678 56.468 55.803 -0.021 0.000 0.876 321 Q CB 0.157 28.885 28.738 -0.016 0.000 0.935 321 Q HN 0.640 nan 8.270 nan 0.000 0.455 322 D N -0.861 119.526 120.400 -0.020 0.000 2.329 322 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 322 D C 0.110 176.399 176.300 -0.018 0.000 1.088 322 D CA -0.209 53.781 54.000 -0.016 0.000 0.835 322 D CB 1.398 42.190 40.800 -0.015 0.000 1.078 322 D HN 0.064 nan 8.370 nan 0.000 0.495 323 A N 2.843 125.654 122.820 -0.015 0.000 2.234 323 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 323 A C 1.946 179.521 177.584 -0.014 0.000 1.167 323 A CA 1.647 53.675 52.037 -0.015 0.000 0.698 323 A CB -0.378 18.615 19.000 -0.012 0.000 0.779 323 A HN 0.559 nan 8.150 nan 0.000 0.475 324 S N -0.306 115.387 115.700 -0.013 0.000 2.395 324 S HA 0.168 4.638 4.470 -0.000 0.000 0.225 324 S C 1.991 176.583 174.600 -0.013 0.000 1.027 324 S CA 0.794 58.988 58.200 -0.010 0.000 0.965 324 S CB -0.597 62.598 63.200 -0.008 0.000 0.812 324 S HN 0.858 nan 8.310 nan 0.000 0.482 325 A N 1.187 123.995 122.820 -0.019 0.000 2.186 325 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 325 A C 2.015 179.580 177.584 -0.030 0.000 1.159 325 A CA 1.395 53.416 52.037 -0.026 0.000 0.680 325 A CB -0.798 18.180 19.000 -0.036 0.000 0.787 325 A HN 0.517 nan 8.150 nan 0.000 0.467 326 M N -0.884 118.701 119.600 -0.024 0.000 2.557 326 M HA 0.026 4.506 4.480 -0.000 0.000 0.259 326 M C 1.716 178.010 176.300 -0.011 0.000 1.086 326 M CA 0.766 56.053 55.300 -0.021 0.000 1.096 326 M CB -0.371 32.218 32.600 -0.017 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.249 119.661 119.914 -0.008 0.000 2.515 327 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 327 V C 1.902 178.000 176.094 0.007 0.000 1.058 327 V CA 1.747 64.047 62.300 0.000 0.000 1.064 327 V CB -0.240 31.583 31.823 0.000 0.000 0.675 327 V HN 0.570 nan 8.190 nan 0.000 0.461 328 L N 0.151 121.375 121.223 0.002 0.000 2.217 328 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 328 L C 2.622 179.514 176.870 0.037 0.000 1.107 328 L CA 1.208 56.057 54.840 0.016 0.000 0.783 328 L CB -1.155 40.899 42.059 -0.008 0.000 0.919 328 L HN 0.468 nan 8.230 nan 0.000 0.442 329 G N 0.155 108.964 108.800 0.014 0.000 2.432 329 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 329 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 329 G C 1.636 176.574 174.900 0.064 0.000 1.135 329 G CA 1.343 46.464 45.100 0.034 0.000 0.767 329 G HN 0.462 nan 8.290 nan 0.000 0.550 330 T N -2.050 112.528 114.554 0.040 0.000 3.113 330 T HA 0.188 4.538 4.350 -0.000 0.000 0.256 330 T C 1.418 176.137 174.700 0.031 0.000 1.131 330 T CA 1.001 63.119 62.100 0.029 0.000 1.074 330 T CB 0.142 69.018 68.868 0.014 0.000 0.944 330 T HN 0.411 nan 8.240 nan 0.000 0.516 331 E N -0.227 120.006 120.200 0.055 0.000 2.660 331 E HA 0.316 4.666 4.350 -0.000 0.000 0.216 331 E C -0.893 175.754 176.600 0.077 0.000 0.986 331 E CA -0.512 55.914 56.400 0.043 0.000 1.037 331 E CB 0.456 30.177 29.700 0.036 0.000 1.041 331 E HN 0.484 nan 8.360 nan 0.000 0.480 332 F N 2.253 122.163 119.950 -0.067 0.000 2.332 332 F HA 0.337 4.864 4.527 -0.000 0.000 0.368 332 F C -0.147 175.593 175.800 -0.100 0.000 1.110 332 F CA -1.047 56.893 58.000 -0.099 0.000 1.087 332 F CB 0.926 39.861 39.000 -0.108 0.000 1.235 332 F HN -0.220 nan 8.300 nan 0.000 0.470 333 Q N 5.597 125.058 119.800 -0.566 0.000 2.296 333 Q HA 0.350 4.690 4.340 -0.000 0.000 0.263 333 Q C -0.613 175.041 176.000 -0.577 0.000 1.026 333 Q CA 0.102 55.643 55.803 -0.436 0.000 0.912 333 Q CB 0.647 29.187 28.738 -0.331 0.000 1.198 333 Q HN 0.734 nan 8.270 nan 0.000 0.407 337 Y N -1.337 118.928 120.300 -0.058 0.000 4.928 337 Y HA -0.224 4.326 4.550 0.000 0.000 0.272 337 Y C 0.583 176.593 175.900 0.184 0.000 0.889 337 Y CA 0.598 58.750 58.100 0.087 0.000 1.783 337 Y CB -2.108 36.454 38.460 0.169 0.000 1.218 337 Y HN 0.405 nan 8.280 nan 0.000 0.500 338 D N 1.411 121.924 120.400 0.188 0.000 2.506 338 D HA 0.278 4.918 4.640 -0.000 0.000 0.234 338 D C 0.470 176.943 176.300 0.289 0.000 1.143 338 D CA 0.753 54.884 54.000 0.218 0.000 0.871 338 D CB 0.428 41.316 40.800 0.147 0.000 1.190 338 D HN 0.245 nan 8.370 nan 0.000 0.459 339 I N 1.732 122.499 120.570 0.329 0.000 2.378 339 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 339 I C -0.326 175.972 176.117 0.302 0.000 0.992 339 I CA -0.977 60.533 61.300 0.350 0.000 1.154 339 I CB 1.668 39.854 38.000 0.309 0.000 1.315 339 I HN -0.084 nan 8.210 nan 0.000 0.448 340 V N 7.079 127.159 119.914 0.276 0.000 2.350 340 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 340 V C -0.785 175.483 176.094 0.290 0.000 1.028 340 V CA -0.522 61.930 62.300 0.252 0.000 0.860 340 V CB 1.084 33.009 31.823 0.169 0.000 0.990 340 V HN 0.498 nan 8.190 nan 0.000 0.453 341 Y N 4.891 125.310 120.300 0.198 0.000 2.446 341 Y HA 0.735 5.285 4.550 0.000 0.000 0.345 341 Y C -0.614 175.417 175.900 0.217 0.000 0.984 341 Y CA -0.805 57.404 58.100 0.182 0.000 1.058 341 Y CB 2.075 40.629 38.460 0.156 0.000 1.220 341 Y HN 0.365 nan 8.280 nan 0.000 0.455 342 V N 5.021 124.543 119.914 -0.654 0.000 2.487 342 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 342 V C -0.189 175.498 176.094 -0.678 0.000 1.028 342 V CA -0.734 61.316 62.300 -0.417 0.000 0.860 342 V CB 1.581 33.271 31.823 -0.222 0.000 0.991 342 V HN 0.898 nan 8.190 nan 0.000 0.427 343 T N 1.046 115.507 114.554 -0.155 0.000 2.904 343 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 343 T C 0.232 174.950 174.700 0.030 0.000 1.018 343 T CA -0.422 61.721 62.100 0.071 0.000 1.075 343 T CB 0.985 70.050 68.868 0.329 0.000 0.986 343 T HN 0.583 nan 8.240 nan 0.000 0.523 344 T N 2.677 117.275 114.554 0.074 0.000 2.884 344 T HA 0.533 4.883 4.350 -0.000 0.000 0.298 344 T C 0.831 175.562 174.700 0.051 0.000 0.998 344 T CA -0.354 61.774 62.100 0.047 0.000 1.124 344 T CB 0.596 69.500 68.868 0.059 0.000 0.931 344 T HN 0.986 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.031 0.000 2.254 345 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 345 A CA 0.000 52.055 52.037 0.030 0.000 0.836 345 A CB 0.000 19.011 19.000 0.018 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486