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 3khs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTDYDLAKET AAWLNKQLQI RPVLGIVCGS GLGKIGDSLE TSITVAYSDI DATA SEQUENCE PNFPVGXXXX XAGSLIFGSV NGVSCVCMKG RFHLYEGHTA ARATFPMRVF DATA SEQUENCE KALGVKIVVL TNAAGGLNPS YRPGDFMVVR DHINLPGLAG ANPLTGPNDD DATA SEQUENCE TEGERFPSMT SVYDKTLRKY AISAARELGM SYATHEGVYC CVNGPSFETP DATA SEQUENCE AEcKILRLMG SDAVGMSTAP ETIVAKHGGM RCLAVSLISN VIASNcEXXX DATA SEQUENCE XXXXXEVLRA GEEASARMTA LVKLVIEKIR GEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N -0.560 114.018 114.554 0.040 0.000 2.849 2 T HA 0.342 4.692 4.350 0.001 0.000 0.284 2 T C 0.664 175.422 174.700 0.098 0.000 1.004 2 T CA -0.386 61.750 62.100 0.061 0.000 1.021 2 T CB 0.746 69.664 68.868 0.084 0.000 1.013 2 T HN 0.637 nan 8.240 nan 0.000 0.527 3 D N -0.300 120.170 120.400 0.116 0.000 2.133 3 D HA -0.135 4.506 4.640 0.001 0.000 0.195 3 D C 1.466 177.952 176.300 0.310 0.000 0.997 3 D CA 1.456 55.576 54.000 0.200 0.000 0.840 3 D CB -0.357 40.555 40.800 0.186 0.000 0.947 3 D HN 0.653 nan 8.370 nan 0.000 0.452 4 Y N 2.081 122.440 120.300 0.098 0.000 2.224 4 Y HA -0.167 4.384 4.550 0.001 0.000 0.289 4 Y C 1.814 177.765 175.900 0.085 0.000 1.146 4 Y CA 1.097 59.244 58.100 0.077 0.000 1.182 4 Y CB -0.187 38.305 38.460 0.053 0.000 0.983 4 Y HN -0.110 nan 8.280 nan 0.000 0.524 5 D N -0.194 120.246 120.400 0.067 0.000 2.117 5 D HA -0.166 4.474 4.640 0.001 0.000 0.197 5 D C 2.291 178.604 176.300 0.021 0.000 0.987 5 D CA 1.412 55.403 54.000 -0.015 0.000 0.829 5 D CB -0.242 40.570 40.800 0.021 0.000 0.961 5 D HN 0.373 nan 8.370 nan 0.000 0.460 6 L N 0.659 121.947 121.223 0.108 0.000 2.141 6 L HA -0.083 4.258 4.340 0.001 0.000 0.209 6 L C 2.576 179.629 176.870 0.306 0.000 1.094 6 L CA 0.762 55.701 54.840 0.166 0.000 0.763 6 L CB -0.331 41.797 42.059 0.116 0.000 0.908 6 L HN -0.051 nan 8.230 nan 0.000 0.437 7 A N 0.377 123.370 122.820 0.288 0.000 1.898 7 A HA -0.204 4.116 4.320 0.001 0.000 0.216 7 A C 2.337 179.913 177.584 -0.014 0.000 1.181 7 A CA 1.556 53.618 52.037 0.042 0.000 0.620 7 A CB -0.300 18.633 19.000 -0.111 0.000 0.819 7 A HN 0.290 nan 8.150 nan 0.000 0.442 8 K N -0.435 119.894 120.400 -0.117 0.000 2.057 8 K HA -0.198 4.122 4.320 0.001 0.000 0.207 8 K C 2.161 178.759 176.600 -0.003 0.000 1.049 8 K CA 1.567 57.780 56.287 -0.124 0.000 0.931 8 K CB -0.151 32.215 32.500 -0.223 0.000 0.714 8 K HN 0.760 nan 8.250 nan 0.000 0.440 9 E N 0.541 120.762 120.200 0.036 0.000 2.051 9 E HA -0.177 4.173 4.350 0.001 0.000 0.192 9 E C 1.675 178.357 176.600 0.137 0.000 0.991 9 E CA 1.644 58.090 56.400 0.076 0.000 0.799 9 E CB -0.006 29.732 29.700 0.063 0.000 0.748 9 E HN 0.111 nan 8.360 nan 0.000 0.449 10 T N 0.721 115.374 114.554 0.165 0.000 2.720 10 T HA -0.161 4.189 4.350 0.001 0.000 0.268 10 T C 1.820 176.663 174.700 0.238 0.000 1.037 10 T CA 1.504 63.729 62.100 0.208 0.000 1.144 10 T CB -0.355 68.699 68.868 0.309 0.000 0.864 10 T HN 0.403 nan 8.240 nan 0.000 0.444 11 A N 1.405 124.323 122.820 0.164 0.000 1.877 11 A HA 0.167 4.488 4.320 0.001 0.000 0.216 11 A C 2.666 180.325 177.584 0.126 0.000 1.186 11 A CA 1.833 53.956 52.037 0.144 0.000 0.620 11 A CB -1.178 17.870 19.000 0.081 0.000 0.822 11 A HN 0.505 nan 8.150 nan 0.000 0.443 12 A N -1.782 121.102 122.820 0.105 0.000 1.978 12 A HA -0.209 4.112 4.320 0.001 0.000 0.220 12 A C 1.986 179.638 177.584 0.113 0.000 1.170 12 A CA 1.592 53.675 52.037 0.077 0.000 0.636 12 A CB -0.869 18.169 19.000 0.064 0.000 0.810 12 A HN 0.884 nan 8.150 nan 0.000 0.448 13 W N 0.086 121.378 121.300 -0.013 0.000 2.436 13 W HA -0.003 4.657 4.660 0.001 0.000 0.284 13 W C 1.616 178.107 176.519 -0.047 0.000 1.225 13 W CA 1.419 58.752 57.345 -0.020 0.000 1.271 13 W CB -0.074 29.387 29.460 0.002 0.000 1.114 13 W HN 0.240 nan 8.180 nan 0.000 0.559 14 L N 0.344 121.705 121.223 0.229 0.000 2.109 14 L HA -0.130 4.211 4.340 0.001 0.000 0.207 14 L C 2.084 178.799 176.870 -0.259 0.000 1.086 14 L CA 1.537 56.368 54.840 -0.015 0.000 0.760 14 L CB -1.003 41.147 42.059 0.151 0.000 0.910 14 L HN 0.005 nan 8.230 nan 0.000 0.437 15 N N -0.084 118.529 118.700 -0.146 0.000 2.205 15 N HA -0.215 4.526 4.740 0.001 0.000 0.186 15 N C 1.649 177.029 175.510 -0.216 0.000 1.015 15 N CA 0.857 53.803 53.050 -0.174 0.000 0.862 15 N CB 0.038 38.475 38.487 -0.084 0.000 0.986 15 N HN 0.259 nan 8.380 nan 0.000 0.429 16 K N 0.601 120.853 120.400 -0.247 0.000 2.160 16 K HA -0.173 4.148 4.320 0.001 0.000 0.206 16 K C 0.999 177.429 176.600 -0.284 0.000 1.047 16 K CA 1.173 57.304 56.287 -0.261 0.000 0.930 16 K CB 0.057 32.356 32.500 -0.335 0.000 0.720 16 K HN 0.337 nan 8.250 nan 0.000 0.450 17 Q N 0.114 119.700 119.800 -0.358 0.000 2.204 17 Q HA 0.222 4.562 4.340 0.001 0.000 0.209 17 Q C -0.606 175.208 176.000 -0.310 0.000 0.861 17 Q CA -0.070 55.535 55.803 -0.330 0.000 0.971 17 Q CB 0.509 29.014 28.738 -0.388 0.000 1.095 17 Q HN 0.148 nan 8.270 nan 0.000 0.486 18 L N 0.313 121.362 121.223 -0.290 0.000 2.362 18 L HA 0.324 4.664 4.340 0.001 0.000 0.271 18 L C 0.646 177.425 176.870 -0.152 0.000 1.002 18 L CA -0.772 53.917 54.840 -0.252 0.000 0.818 18 L CB 1.803 43.670 42.059 -0.320 0.000 1.298 18 L HN -0.032 nan 8.230 nan 0.000 0.420 19 Q N 1.976 121.710 119.800 -0.110 0.000 2.204 19 Q HA 0.331 4.672 4.340 0.001 0.000 0.198 19 Q C 0.128 176.095 176.000 -0.056 0.000 0.946 19 Q CA 1.057 56.816 55.803 -0.074 0.000 0.859 19 Q CB 0.683 29.387 28.738 -0.056 0.000 0.946 19 Q HN 0.546 nan 8.270 nan 0.000 0.474 20 I N 1.379 121.920 120.570 -0.047 0.000 2.466 20 I HA 0.358 4.528 4.170 0.001 0.000 0.289 20 I C -0.222 175.884 176.117 -0.018 0.000 1.026 20 I CA -0.864 60.420 61.300 -0.027 0.000 1.078 20 I CB 1.999 39.992 38.000 -0.012 0.000 1.249 20 I HN -0.219 nan 8.210 nan 0.000 0.429 21 R N 5.824 126.315 120.500 -0.015 0.000 2.491 21 R HA 0.263 4.603 4.340 0.001 0.000 0.283 21 R C -2.265 174.048 176.300 0.022 0.000 1.072 21 R CA -1.360 54.742 56.100 0.002 0.000 1.048 21 R CB 0.183 30.482 30.300 -0.002 0.000 0.983 21 R HN 0.364 nan 8.270 nan 0.000 0.450 22 P HA -0.053 nan 4.420 nan 0.000 0.271 22 P C 0.062 177.347 177.300 -0.025 0.000 1.216 22 P CA 0.119 63.230 63.100 0.018 0.000 0.776 22 P CB 1.320 33.030 31.700 0.018 0.000 0.881 23 V N 3.358 123.250 119.914 -0.035 0.000 3.570 23 V HA 0.234 4.355 4.120 0.001 0.000 0.257 23 V C 0.488 176.555 176.094 -0.046 0.000 1.272 23 V CA 0.342 62.624 62.300 -0.030 0.000 1.079 23 V CB -0.044 31.770 31.823 -0.014 0.000 0.829 23 V HN 0.390 nan 8.190 nan 0.000 0.454 24 L N 0.726 121.907 121.223 -0.071 0.000 2.365 24 L HA 0.910 5.250 4.340 0.001 0.000 0.273 24 L C -0.014 176.760 176.870 -0.161 0.000 1.000 24 L CA 0.131 54.926 54.840 -0.075 0.000 0.819 24 L CB 1.725 43.760 42.059 -0.041 0.000 1.284 24 L HN 0.118 nan 8.230 nan 0.000 0.418 25 G N 4.979 113.686 108.800 -0.154 0.000 2.453 25 G HA2 0.723 4.684 3.960 0.001 0.000 0.323 25 G HA3 0.723 4.684 3.960 0.001 0.000 0.323 25 G C -1.275 173.651 174.900 0.042 0.000 1.198 25 G CA -0.572 44.366 45.100 -0.270 0.000 0.959 25 G HN 0.591 nan 8.290 nan 0.000 0.482 26 I N 0.542 121.174 120.570 0.103 0.000 2.582 26 I HA 0.372 4.542 4.170 0.001 0.000 0.292 26 I C -0.790 175.456 176.117 0.214 0.000 1.066 26 I CA -1.099 60.280 61.300 0.133 0.000 1.053 26 I CB 2.661 40.686 38.000 0.042 0.000 1.241 26 I HN 0.106 nan 8.210 nan 0.000 0.421 27 V N 4.288 124.285 119.914 0.138 0.000 2.378 27 V HA 0.290 4.411 4.120 0.001 0.000 0.288 27 V C -0.323 175.794 176.094 0.039 0.000 1.016 27 V CA -0.608 61.740 62.300 0.080 0.000 0.840 27 V CB 1.444 33.267 31.823 -0.001 0.000 0.994 27 V HN 0.814 nan 8.190 nan 0.000 0.431 28 C N 4.823 124.146 119.300 0.039 0.000 2.394 28 C HA 0.671 5.132 4.460 0.001 0.000 0.362 28 C C 1.433 176.438 174.990 0.026 0.000 1.268 28 C CA -0.320 58.713 59.018 0.025 0.000 1.828 28 C CB -0.060 27.695 27.740 0.025 0.000 2.442 28 C HN 1.058 nan 8.230 nan 0.000 0.549 29 G N 2.460 111.280 108.800 0.034 0.000 2.489 29 G HA2 0.343 4.303 3.960 0.001 0.000 0.271 29 G HA3 0.343 4.303 3.960 0.001 0.000 0.271 29 G C -0.098 174.855 174.900 0.089 0.000 1.427 29 G CA -0.305 44.836 45.100 0.069 0.000 1.057 29 G HN 0.737 nan 8.290 nan 0.000 0.532 30 S N -0.486 115.289 115.700 0.126 0.000 2.515 30 S HA 0.391 4.861 4.470 0.001 0.000 0.285 30 S C 1.350 176.004 174.600 0.089 0.000 1.265 30 S CA 0.831 59.101 58.200 0.116 0.000 1.079 30 S CB 0.532 63.812 63.200 0.133 0.000 0.877 30 S HN 1.878 nan 8.310 nan 0.000 0.493 31 G N 2.708 111.552 108.800 0.072 0.000 2.168 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.263 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.263 31 G C 0.327 175.261 174.900 0.056 0.000 0.977 31 G CA 0.258 45.395 45.100 0.062 0.000 0.659 31 G HN 0.665 nan 8.290 nan 0.000 0.533 32 L N 0.727 121.980 121.223 0.050 0.000 2.872 32 L HA 0.359 4.700 4.340 0.001 0.000 0.245 32 L C 2.456 179.342 176.870 0.026 0.000 1.211 32 L CA 0.315 55.178 54.840 0.038 0.000 1.013 32 L CB 0.013 42.088 42.059 0.027 0.000 1.326 32 L HN 0.215 nan 8.230 nan 0.000 0.525 33 G N 0.445 109.260 108.800 0.025 0.000 2.440 33 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 33 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 33 G C 1.591 176.497 174.900 0.011 0.000 1.154 33 G CA 0.322 45.430 45.100 0.013 0.000 0.767 33 G HN 0.202 nan 8.290 nan 0.000 0.552 34 K N 0.379 120.789 120.400 0.016 0.000 2.242 34 K HA -0.145 4.176 4.320 0.001 0.000 0.206 34 K C 2.314 178.922 176.600 0.012 0.000 1.045 34 K CA 0.923 57.220 56.287 0.016 0.000 0.930 34 K CB -0.451 32.063 32.500 0.023 0.000 0.726 34 K HN 0.459 nan 8.250 nan 0.000 0.462 35 I N 0.420 120.997 120.570 0.012 0.000 2.315 35 I HA -0.243 3.927 4.170 0.001 0.000 0.251 35 I C 2.410 178.528 176.117 0.002 0.000 1.125 35 I CA 1.480 62.784 61.300 0.006 0.000 1.392 35 I CB -0.803 37.199 38.000 0.002 0.000 1.065 35 I HN 0.243 nan 8.210 nan 0.000 0.424 36 G N 0.496 109.296 108.800 -0.000 0.000 2.422 36 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 36 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 36 G C 1.148 176.045 174.900 -0.005 0.000 1.140 36 G CA 0.617 45.713 45.100 -0.007 0.000 0.775 36 G HN 0.338 nan 8.290 nan 0.000 0.545 37 D N 0.859 121.259 120.400 0.000 0.000 2.309 37 D HA -0.043 4.598 4.640 0.001 0.000 0.212 37 D C 2.421 178.723 176.300 0.003 0.000 0.968 37 D CA 0.640 54.642 54.000 0.003 0.000 0.882 37 D CB -0.067 40.736 40.800 0.006 0.000 0.918 37 D HN 0.238 nan 8.370 nan 0.000 0.503 38 S N 0.079 115.780 115.700 0.001 0.000 2.515 38 S HA -0.026 4.445 4.470 0.001 0.000 0.231 38 S C 0.736 175.335 174.600 -0.002 0.000 0.987 38 S CA -0.036 58.164 58.200 0.001 0.000 0.936 38 S CB 0.132 63.332 63.200 -0.000 0.000 0.766 38 S HN 0.121 nan 8.310 nan 0.000 0.528 39 L N 2.463 123.685 121.223 -0.003 0.000 2.331 39 L HA 0.271 4.611 4.340 0.001 0.000 0.278 39 L C 0.398 177.272 176.870 0.006 0.000 1.106 39 L CA 0.314 55.153 54.840 -0.001 0.000 0.824 39 L CB 0.418 42.475 42.059 -0.004 0.000 1.142 39 L HN 0.076 nan 8.230 nan 0.000 0.443 40 E N 1.218 121.422 120.200 0.007 0.000 2.242 40 E HA 0.380 4.730 4.350 0.001 0.000 0.275 40 E C -0.146 176.463 176.600 0.014 0.000 1.002 40 E CA -0.435 55.970 56.400 0.008 0.000 0.841 40 E CB 0.861 30.563 29.700 0.004 0.000 1.109 40 E HN 0.632 nan 8.360 nan 0.000 0.394 41 T N 0.602 115.164 114.554 0.012 0.000 3.803 41 T HA -0.196 4.155 4.350 0.001 0.000 0.376 41 T C -0.144 174.572 174.700 0.026 0.000 0.761 41 T CA 0.791 62.899 62.100 0.013 0.000 1.962 41 T CB -1.934 66.939 68.868 0.008 0.000 1.780 41 T HN 0.547 nan 8.240 nan 0.000 0.771 42 S N 0.324 116.043 115.700 0.032 0.000 2.554 42 S HA 0.756 5.227 4.470 0.001 0.000 0.278 42 S C 0.088 174.726 174.600 0.064 0.000 1.242 42 S CA -1.201 57.032 58.200 0.056 0.000 1.051 42 S CB 1.444 64.671 63.200 0.046 0.000 0.986 42 S HN 0.346 nan 8.310 nan 0.000 0.502 43 I N 2.385 123.022 120.570 0.111 0.000 2.412 43 I HA 0.415 4.585 4.170 0.001 0.000 0.296 43 I C 0.136 176.360 176.117 0.178 0.000 0.987 43 I CA -0.324 61.040 61.300 0.106 0.000 1.180 43 I CB 1.436 39.474 38.000 0.062 0.000 1.340 43 I HN 0.720 nan 8.210 nan 0.000 0.455 44 T N 5.475 120.104 114.554 0.124 0.000 2.824 44 T HA 0.614 4.965 4.350 0.001 0.000 0.282 44 T C -0.352 174.431 174.700 0.138 0.000 0.993 44 T CA -0.470 61.706 62.100 0.127 0.000 0.967 44 T CB 2.001 70.907 68.868 0.062 0.000 0.960 44 T HN 0.244 nan 8.240 nan 0.000 0.441 45 V N 2.496 122.520 119.914 0.184 0.000 2.409 45 V HA 0.663 4.784 4.120 0.001 0.000 0.290 45 V C 0.466 176.651 176.094 0.151 0.000 1.017 45 V CA -1.293 61.127 62.300 0.199 0.000 0.841 45 V CB 1.219 33.227 31.823 0.308 0.000 1.003 45 V HN 1.131 nan 8.190 nan 0.000 0.426 46 A N 3.521 126.408 122.820 0.112 0.000 2.498 46 A HA 0.336 4.656 4.320 0.001 0.000 0.239 46 A C 0.748 178.438 177.584 0.177 0.000 1.068 46 A CA 0.163 52.243 52.037 0.071 0.000 0.766 46 A CB -0.053 18.991 19.000 0.073 0.000 1.003 46 A HN 0.752 nan 8.150 nan 0.000 0.497 47 Y N 1.818 122.185 120.300 0.111 0.000 2.207 47 Y HA -0.222 4.328 4.550 0.001 0.000 0.287 47 Y C 2.956 178.933 175.900 0.127 0.000 1.156 47 Y CA 1.701 59.895 58.100 0.157 0.000 1.182 47 Y CB -1.164 37.549 38.460 0.420 0.000 0.979 47 Y HN 0.828 nan 8.280 nan 0.000 0.521 48 S N -0.729 115.137 115.700 0.277 0.000 2.440 48 S HA -0.155 4.315 4.470 0.001 0.000 0.238 48 S C 1.258 175.911 174.600 0.090 0.000 1.010 48 S CA 1.563 59.864 58.200 0.170 0.000 0.972 48 S CB -0.247 63.034 63.200 0.134 0.000 0.774 48 S HN 0.388 nan 8.310 nan 0.000 0.501 49 D N 0.906 121.357 120.400 0.086 0.000 2.360 49 D HA 0.299 4.940 4.640 0.001 0.000 0.210 49 D C 0.311 176.519 176.300 -0.153 0.000 1.047 49 D CA 0.079 54.103 54.000 0.041 0.000 0.854 49 D CB 0.099 40.999 40.800 0.167 0.000 0.936 49 D HN 0.468 nan 8.370 nan 0.000 0.514 50 I N 2.607 123.083 120.570 -0.157 0.000 2.416 50 I HA 0.135 4.306 4.170 0.001 0.000 0.288 50 I C -2.183 173.721 176.117 -0.355 0.000 1.051 50 I CA -1.836 59.224 61.300 -0.401 0.000 1.375 50 I CB 0.875 38.620 38.000 -0.425 0.000 1.407 50 I HN -0.425 nan 8.210 nan 0.000 0.516 51 P HA 0.068 nan 4.420 nan 0.000 0.264 51 P C 0.030 177.269 177.300 -0.102 0.000 1.193 51 P CA 0.415 63.287 63.100 -0.379 0.000 0.763 51 P CB 0.324 31.687 31.700 -0.562 0.000 0.810 52 N N -0.292 118.339 118.700 -0.116 0.000 2.961 52 N HA -0.203 4.537 4.740 0.001 0.000 0.223 52 N C -0.086 175.300 175.510 -0.206 0.000 0.866 52 N CA 0.963 53.892 53.050 -0.202 0.000 1.030 52 N CB -1.714 36.658 38.487 -0.193 0.000 1.037 52 N HN 0.321 nan 8.380 nan 0.000 0.608 53 F N 2.616 122.462 119.950 -0.174 0.000 2.484 53 F HA 0.256 4.784 4.527 0.001 0.000 0.360 53 F C -1.333 174.243 175.800 -0.373 0.000 1.101 53 F CA -1.539 56.349 58.000 -0.187 0.000 1.251 53 F CB 0.137 39.090 39.000 -0.078 0.000 1.132 53 F HN -0.110 nan 8.300 nan 0.000 0.570 54 P HA 0.130 nan 4.420 nan 0.000 0.270 54 P C -0.865 176.195 177.300 -0.400 0.000 1.223 54 P CA -0.201 62.446 63.100 -0.755 0.000 0.785 54 P CB 0.584 31.404 31.700 -1.466 0.000 0.923 55 V N 1.028 120.896 119.914 -0.076 0.000 2.837 55 V HA 0.709 4.829 4.120 0.001 0.000 0.310 55 V C 0.910 177.214 176.094 0.351 0.000 1.059 55 V CA 0.064 62.466 62.300 0.170 0.000 1.004 55 V CB 1.327 33.222 31.823 0.121 0.000 1.045 55 V HN 0.797 nan 8.190 nan 0.000 0.465 63 G N 0.845 109.573 108.800 -0.121 0.000 2.420 63 G HA2 0.566 4.527 3.960 0.001 0.000 0.284 63 G HA3 0.566 4.527 3.960 0.001 0.000 0.284 63 G C -0.056 174.248 174.900 -0.993 0.000 1.177 63 G CA 0.621 45.387 45.100 -0.557 0.000 0.841 63 G HN 1.315 nan 8.290 nan 0.000 0.527 64 S N 0.058 115.125 115.700 -1.054 0.000 2.564 64 S HA 0.637 5.107 4.470 0.001 0.000 0.274 64 S C -1.356 173.048 174.600 -0.325 0.000 1.124 64 S CA -0.868 56.962 58.200 -0.616 0.000 0.869 64 S CB 2.016 65.081 63.200 -0.226 0.000 1.105 64 S HN 0.568 nan 8.310 nan 0.000 0.472 65 L N 1.981 123.217 121.223 0.022 0.000 2.296 65 L HA 0.654 4.994 4.340 0.001 0.000 0.286 65 L C -1.139 175.705 176.870 -0.043 0.000 1.023 65 L CA -0.862 54.047 54.840 0.114 0.000 0.812 65 L CB 0.816 43.009 42.059 0.224 0.000 1.223 65 L HN 0.779 nan 8.230 nan 0.000 0.421 66 I N 4.955 125.417 120.570 -0.180 0.000 2.406 66 I HA 0.346 4.516 4.170 0.001 0.000 0.290 66 I C -1.079 174.841 176.117 -0.328 0.000 0.999 66 I CA -0.477 60.743 61.300 -0.133 0.000 1.124 66 I CB 1.327 39.292 38.000 -0.059 0.000 1.289 66 I HN 0.385 nan 8.210 nan 0.000 0.441 67 F N 3.827 123.780 119.950 0.005 0.000 2.458 67 F HA 0.813 5.341 4.527 0.001 0.000 0.336 67 F C 0.722 176.510 175.800 -0.020 0.000 1.114 67 F CA -0.421 57.569 58.000 -0.016 0.000 0.987 67 F CB 2.000 40.986 39.000 -0.023 0.000 1.130 67 F HN 0.537 nan 8.300 nan 0.000 0.458 68 G N 0.616 109.485 108.800 0.115 0.000 2.342 68 G HA2 0.471 4.431 3.960 0.001 0.000 0.297 68 G HA3 0.471 4.431 3.960 0.001 0.000 0.297 68 G C -1.681 173.235 174.900 0.028 0.000 1.313 68 G CA -0.759 44.380 45.100 0.064 0.000 0.830 68 G HN 0.743 nan 8.290 nan 0.000 0.506 69 S N -1.599 114.110 115.700 0.015 0.000 2.621 69 S HA 0.855 5.326 4.470 0.001 0.000 0.302 69 S C -0.869 173.729 174.600 -0.004 0.000 1.093 69 S CA -0.729 57.472 58.200 0.003 0.000 1.017 69 S CB 2.032 65.234 63.200 0.002 0.000 1.077 69 S HN 1.355 nan 8.310 nan 0.000 0.517 70 V N 2.616 122.524 119.914 -0.010 0.000 2.668 70 V HA 0.446 4.566 4.120 0.001 0.000 0.304 70 V C -0.609 175.476 176.094 -0.016 0.000 1.071 70 V CA -1.008 61.285 62.300 -0.012 0.000 0.894 70 V CB 1.430 33.244 31.823 -0.015 0.000 1.008 70 V HN 1.046 nan 8.190 nan 0.000 0.425 71 N N 3.488 122.179 118.700 -0.015 0.000 2.710 71 N HA -0.230 4.511 4.740 0.001 0.000 0.249 71 N C 1.201 176.699 175.510 -0.020 0.000 1.059 71 N CA 1.709 54.748 53.050 -0.019 0.000 0.720 71 N CB -0.890 37.581 38.487 -0.026 0.000 0.983 71 N HN 1.695 nan 8.380 nan 0.000 0.544 72 G N -2.879 105.912 108.800 -0.015 0.000 2.162 72 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 72 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 72 G C -0.026 174.866 174.900 -0.014 0.000 0.976 72 G CA 0.363 45.455 45.100 -0.014 0.000 0.655 72 G HN 0.479 nan 8.290 nan 0.000 0.533 73 V N 1.810 121.714 119.914 -0.016 0.000 2.398 73 V HA 0.629 4.749 4.120 0.001 0.000 0.286 73 V C 0.800 176.886 176.094 -0.013 0.000 1.026 73 V CA -0.174 62.117 62.300 -0.016 0.000 0.868 73 V CB 1.737 33.547 31.823 -0.021 0.000 0.982 73 V HN 0.834 nan 8.190 nan 0.000 0.443 74 S N 3.818 119.512 115.700 -0.009 0.000 2.481 74 S HA 0.470 4.941 4.470 0.001 0.000 0.276 74 S C -0.224 174.366 174.600 -0.016 0.000 1.247 74 S CA -0.612 57.588 58.200 0.001 0.000 1.053 74 S CB 0.280 63.486 63.200 0.011 0.000 0.925 74 S HN 0.702 nan 8.310 nan 0.000 0.491 75 C N 2.451 121.737 119.300 -0.023 0.000 2.848 75 C HA 0.854 5.314 4.460 0.001 0.000 0.317 75 C C 0.207 175.118 174.990 -0.133 0.000 1.260 75 C CA -0.857 58.113 59.018 -0.081 0.000 1.656 75 C CB 1.439 29.133 27.740 -0.076 0.000 2.174 75 C HN 0.840 nan 8.230 nan 0.000 0.479 76 V N 1.462 121.202 119.914 -0.291 0.000 2.487 76 V HA 0.717 4.837 4.120 0.001 0.000 0.298 76 V C -0.708 175.161 176.094 -0.376 0.000 1.028 76 V CA -0.168 61.811 62.300 -0.534 0.000 0.860 76 V CB 1.140 32.539 31.823 -0.707 0.000 0.991 76 V HN 1.131 nan 8.190 nan 0.000 0.427 77 C N 8.219 127.359 119.300 -0.267 0.000 2.369 77 C HA 0.655 5.116 4.460 0.001 0.000 0.322 77 C C -0.049 174.974 174.990 0.056 0.000 1.258 77 C CA -0.755 58.232 59.018 -0.053 0.000 1.487 77 C CB 0.839 28.549 27.740 -0.051 0.000 2.165 77 C HN 0.985 nan 8.230 nan 0.000 0.483 78 M N 5.570 125.297 119.600 0.213 0.000 2.105 78 M HA 0.269 4.749 4.480 0.001 0.000 0.350 78 M C 0.160 176.554 176.300 0.156 0.000 1.308 78 M CA 0.399 55.871 55.300 0.288 0.000 1.108 78 M CB 0.691 33.463 32.600 0.286 0.000 1.622 78 M HN 0.583 nan 8.290 nan 0.000 0.468 79 K N 3.330 123.778 120.400 0.081 0.000 2.229 79 K HA 0.490 4.810 4.320 0.001 0.000 0.247 79 K C -0.164 176.412 176.600 -0.040 0.000 1.117 79 K CA -0.305 55.972 56.287 -0.016 0.000 1.036 79 K CB 0.487 32.938 32.500 -0.081 0.000 1.654 79 K HN 0.961 nan 8.250 nan 0.000 0.405 80 G N 2.072 110.890 108.800 0.029 0.000 2.697 80 G HA2 -0.119 3.842 3.960 0.001 0.000 0.684 80 G HA3 -0.119 3.842 3.960 0.001 0.000 0.684 80 G C -0.970 173.901 174.900 -0.049 0.000 1.274 80 G CA -1.152 43.950 45.100 0.004 0.000 0.806 80 G HN 0.564 nan 8.290 nan 0.000 0.644 81 R N -0.544 119.797 120.500 -0.265 0.000 2.987 81 R HA 0.930 5.271 4.340 0.001 0.000 0.248 81 R C -1.109 174.634 176.300 -0.927 0.000 1.264 81 R CA -1.117 54.656 56.100 -0.546 0.000 1.026 81 R CB 0.953 31.023 30.300 -0.384 0.000 1.286 81 R HN 0.428 nan 8.270 nan 0.000 0.483 82 F N -0.246 119.475 119.950 -0.381 0.000 2.508 82 F HA 0.485 5.012 4.527 0.001 0.000 0.325 82 F C -0.351 175.170 175.800 -0.465 0.000 1.090 82 F CA -0.639 57.169 58.000 -0.321 0.000 0.945 82 F CB 1.882 40.626 39.000 -0.428 0.000 1.156 82 F HN 0.482 nan 8.300 nan 0.000 0.463 83 H N 1.660 120.725 119.070 -0.009 0.000 2.747 83 H HA 0.397 4.954 4.556 0.001 0.000 0.371 83 H C 0.399 175.593 175.328 -0.224 0.000 1.161 83 H CA -0.897 55.000 56.048 -0.253 0.000 1.167 83 H CB 1.354 30.616 29.762 -0.834 0.000 1.732 83 H HN 0.424 nan 8.280 nan 0.000 0.544 84 L N 0.825 122.047 121.223 -0.002 0.000 2.081 84 L HA -0.238 4.103 4.340 0.001 0.000 0.212 84 L C 1.998 178.854 176.870 -0.023 0.000 1.080 84 L CA 1.726 56.573 54.840 0.012 0.000 0.754 84 L CB -0.895 41.197 42.059 0.055 0.000 0.893 84 L HN 0.804 nan 8.230 nan 0.000 0.433 85 Y N -1.600 118.747 120.300 0.078 0.000 2.574 85 Y HA -0.079 4.472 4.550 0.001 0.000 0.294 85 Y C 1.869 177.749 175.900 -0.033 0.000 1.142 85 Y CA 0.665 58.764 58.100 -0.001 0.000 1.314 85 Y CB -0.968 37.465 38.460 -0.045 0.000 0.991 85 Y HN 0.267 nan 8.280 nan 0.000 0.555 86 E N 0.459 120.529 120.200 -0.216 0.000 2.435 86 E HA 0.167 4.518 4.350 0.001 0.000 0.195 86 E C 1.633 178.077 176.600 -0.261 0.000 1.029 86 E CA 0.574 56.880 56.400 -0.157 0.000 0.865 86 E CB 0.099 29.665 29.700 -0.222 0.000 0.833 86 E HN 0.746 nan 8.360 nan 0.000 0.510 87 G N 0.862 109.514 108.800 -0.246 0.000 2.229 87 G HA2 -0.156 3.804 3.960 0.001 0.000 0.189 87 G HA3 -0.156 3.804 3.960 0.001 0.000 0.189 87 G C 0.012 174.784 174.900 -0.214 0.000 1.000 87 G CA -0.514 44.461 45.100 -0.208 0.000 0.663 87 G HN 0.213 nan 8.290 nan 0.000 0.493 88 H N 1.888 120.932 119.070 -0.044 0.000 2.615 88 H HA 0.478 5.035 4.556 0.001 0.000 0.363 88 H C 1.198 176.487 175.328 -0.065 0.000 1.148 88 H CA 0.899 56.901 56.048 -0.076 0.000 1.401 88 H CB 0.761 30.463 29.762 -0.100 0.000 1.461 88 H HN 0.434 nan 8.280 nan 0.000 0.588 89 T N -1.906 112.682 114.554 0.057 0.000 2.788 89 T HA 0.348 4.698 4.350 0.001 0.000 0.287 89 T C 1.537 176.239 174.700 0.003 0.000 1.007 89 T CA -0.331 61.774 62.100 0.009 0.000 1.005 89 T CB 0.950 69.807 68.868 -0.019 0.000 1.012 89 T HN 0.611 nan 8.240 nan 0.000 0.530 90 A N 1.038 123.852 122.820 -0.010 0.000 1.902 90 A HA 0.147 4.468 4.320 0.001 0.000 0.217 90 A C 2.629 180.187 177.584 -0.044 0.000 1.181 90 A CA 1.834 53.858 52.037 -0.021 0.000 0.623 90 A CB -1.546 17.441 19.000 -0.021 0.000 0.818 90 A HN 1.205 nan 8.150 nan 0.000 0.443 91 A N -0.386 122.406 122.820 -0.046 0.000 1.877 91 A HA -0.132 4.189 4.320 0.001 0.000 0.216 91 A C 2.197 179.744 177.584 -0.060 0.000 1.186 91 A CA 1.998 54.005 52.037 -0.051 0.000 0.620 91 A CB -0.444 18.529 19.000 -0.046 0.000 0.822 91 A HN 0.473 nan 8.150 nan 0.000 0.443 92 R N -0.065 120.379 120.500 -0.093 0.000 2.073 92 R HA -0.053 4.287 4.340 0.001 0.000 0.234 92 R C 2.132 178.274 176.300 -0.264 0.000 1.134 92 R CA 1.809 57.798 56.100 -0.184 0.000 0.952 92 R CB -0.651 29.547 30.300 -0.171 0.000 0.850 92 R HN 0.411 nan 8.270 nan 0.000 0.433 93 A N -0.854 121.853 122.820 -0.188 0.000 2.121 93 A HA -0.078 4.243 4.320 0.001 0.000 0.218 93 A C 1.592 179.086 177.584 -0.150 0.000 1.154 93 A CA 1.605 53.533 52.037 -0.183 0.000 0.679 93 A CB -0.545 18.434 19.000 -0.035 0.000 0.795 93 A HN 0.558 nan 8.150 nan 0.000 0.458 94 T N -4.691 109.785 114.554 -0.130 0.000 3.176 94 T HA 0.191 4.542 4.350 0.001 0.000 0.263 94 T C 1.053 175.667 174.700 -0.143 0.000 1.021 94 T CA 0.076 62.093 62.100 -0.140 0.000 0.905 94 T CB -0.488 68.314 68.868 -0.109 0.000 1.057 94 T HN 0.220 nan 8.240 nan 0.000 0.558 95 F N 3.462 123.231 119.950 -0.302 0.000 2.171 95 F HA 0.192 4.720 4.527 0.001 0.000 0.300 95 F C -1.248 174.382 175.800 -0.284 0.000 1.090 95 F CA 0.155 57.985 58.000 -0.283 0.000 1.293 95 F CB -0.853 37.924 39.000 -0.373 0.000 1.013 95 F HN 0.162 nan 8.300 nan 0.000 0.486 96 P HA -0.166 nan 4.420 nan 0.000 0.220 96 P C 1.947 178.938 177.300 -0.515 0.000 1.148 96 P CA 1.385 64.159 63.100 -0.542 0.000 0.803 96 P CB -0.139 31.227 31.700 -0.557 0.000 0.782 97 M N -1.350 117.976 119.600 -0.457 0.000 2.175 97 M HA -0.067 4.413 4.480 0.001 0.000 0.264 97 M C 1.982 178.194 176.300 -0.147 0.000 1.063 97 M CA 1.602 56.693 55.300 -0.349 0.000 1.119 97 M CB -1.118 31.344 32.600 -0.230 0.000 1.377 97 M HN -0.032 nan 8.290 nan 0.000 0.415 98 R N -0.738 119.647 120.500 -0.192 0.000 2.092 98 R HA -0.050 4.290 4.340 0.001 0.000 0.231 98 R C 2.228 178.497 176.300 -0.053 0.000 1.119 98 R CA 0.969 57.030 56.100 -0.065 0.000 0.970 98 R CB -0.425 29.835 30.300 -0.067 0.000 0.864 98 R HN 0.191 nan 8.270 nan 0.000 0.440 99 V N 0.748 120.516 119.914 -0.244 0.000 2.295 99 V HA -0.244 3.877 4.120 0.001 0.000 0.246 99 V C 2.039 178.261 176.094 0.212 0.000 1.049 99 V CA 1.645 63.907 62.300 -0.065 0.000 1.024 99 V CB -0.566 31.237 31.823 -0.033 0.000 0.648 99 V HN 0.123 nan 8.190 nan 0.000 0.447 100 F N 0.896 120.845 119.950 -0.002 0.000 2.087 100 F HA -0.232 4.296 4.527 0.001 0.000 0.299 100 F C 2.464 178.291 175.800 0.046 0.000 1.100 100 F CA 1.952 59.972 58.000 0.034 0.000 1.226 100 F CB -0.851 38.158 39.000 0.014 0.000 0.983 100 F HN 0.127 nan 8.300 nan 0.000 0.479 101 K N 0.285 120.838 120.400 0.255 0.000 2.032 101 K HA -0.178 4.142 4.320 0.001 0.000 0.209 101 K C 2.189 178.893 176.600 0.174 0.000 1.048 101 K CA 1.453 57.855 56.287 0.192 0.000 0.927 101 K CB -0.395 32.225 32.500 0.200 0.000 0.712 101 K HN 0.185 nan 8.250 nan 0.000 0.441 102 A N 1.243 124.163 122.820 0.167 0.000 2.076 102 A HA -0.104 4.217 4.320 0.001 0.000 0.220 102 A C 2.021 179.645 177.584 0.067 0.000 1.160 102 A CA 1.129 53.210 52.037 0.073 0.000 0.653 102 A CB -0.411 18.578 19.000 -0.018 0.000 0.801 102 A HN 0.369 nan 8.150 nan 0.000 0.455 103 L N -1.776 119.506 121.223 0.099 0.000 2.492 103 L HA 0.145 4.485 4.340 0.001 0.000 0.223 103 L C 1.708 178.609 176.870 0.052 0.000 1.132 103 L CA 0.641 55.531 54.840 0.083 0.000 0.850 103 L CB -0.092 42.035 42.059 0.113 0.000 0.966 103 L HN 0.598 nan 8.230 nan 0.000 0.454 104 G N -0.255 108.579 108.800 0.057 0.000 2.144 104 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 104 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 104 G C 0.216 175.131 174.900 0.024 0.000 0.988 104 G CA -0.079 45.044 45.100 0.039 0.000 0.659 104 G HN 0.050 nan 8.290 nan 0.000 0.522 105 V N 0.396 120.322 119.914 0.019 0.000 2.673 105 V HA 0.249 4.370 4.120 0.001 0.000 0.303 105 V C 1.504 177.613 176.094 0.025 0.000 1.046 105 V CA 1.373 63.666 62.300 -0.012 0.000 1.126 105 V CB 1.444 33.228 31.823 -0.066 0.000 0.934 105 V HN 0.419 nan 8.190 nan 0.000 0.487 106 K N 3.451 123.860 120.400 0.014 0.000 2.399 106 K HA 0.433 4.753 4.320 0.001 0.000 0.196 106 K C -0.083 176.535 176.600 0.029 0.000 1.117 106 K CA 0.329 56.629 56.287 0.023 0.000 0.965 106 K CB 0.611 33.120 32.500 0.016 0.000 0.983 106 K HN 0.512 nan 8.250 nan 0.000 0.531 107 I N 1.312 121.899 120.570 0.028 0.000 2.582 107 I HA 0.254 4.425 4.170 0.001 0.000 0.292 107 I C -1.109 175.042 176.117 0.056 0.000 1.066 107 I CA -1.152 60.173 61.300 0.041 0.000 1.053 107 I CB 2.516 40.541 38.000 0.041 0.000 1.241 107 I HN -0.322 nan 8.210 nan 0.000 0.421 108 V N 6.443 126.405 119.914 0.081 0.000 2.487 108 V HA 0.408 4.528 4.120 0.001 0.000 0.298 108 V C -0.340 175.811 176.094 0.095 0.000 1.028 108 V CA -0.708 61.669 62.300 0.127 0.000 0.860 108 V CB 2.208 34.141 31.823 0.184 0.000 0.991 108 V HN 0.386 nan 8.190 nan 0.000 0.427 109 V N 6.156 126.125 119.914 0.092 0.000 2.334 109 V HA 0.457 4.578 4.120 0.001 0.000 0.281 109 V C -0.240 175.890 176.094 0.060 0.000 1.016 109 V CA -0.489 61.850 62.300 0.065 0.000 0.832 109 V CB 1.362 33.210 31.823 0.041 0.000 0.999 109 V HN 0.532 nan 8.190 nan 0.000 0.439 110 L N 4.841 126.091 121.223 0.045 0.000 2.331 110 L HA 0.778 5.118 4.340 0.001 0.000 0.275 110 L C 0.352 177.216 176.870 -0.011 0.000 1.022 110 L CA -0.108 54.744 54.840 0.019 0.000 0.812 110 L CB 1.887 43.952 42.059 0.010 0.000 1.257 110 L HN 0.781 nan 8.230 nan 0.000 0.435 111 T N -0.149 114.394 114.554 -0.019 0.000 2.906 111 T HA 0.788 5.138 4.350 0.001 0.000 0.295 111 T C -0.611 174.088 174.700 -0.001 0.000 1.075 111 T CA -0.812 61.267 62.100 -0.035 0.000 1.005 111 T CB 2.745 71.582 68.868 -0.051 0.000 1.136 111 T HN 0.762 nan 8.240 nan 0.000 0.498 112 N N -0.487 118.229 118.700 0.027 0.000 3.046 112 N HA 0.602 5.343 4.740 0.001 0.000 0.243 112 N C -1.753 173.838 175.510 0.135 0.000 1.452 112 N CA -0.987 52.123 53.050 0.100 0.000 0.882 112 N CB 1.164 39.730 38.487 0.133 0.000 1.425 112 N HN 1.024 nan 8.380 nan 0.000 0.517 113 A N -0.355 122.570 122.820 0.174 0.000 2.304 113 A HA 0.941 5.262 4.320 0.001 0.000 0.323 113 A C -0.506 177.201 177.584 0.206 0.000 1.195 113 A CA -0.078 52.061 52.037 0.169 0.000 0.826 113 A CB 0.312 19.401 19.000 0.148 0.000 1.184 113 A HN 1.161 nan 8.150 nan 0.000 0.496 114 A N 1.321 124.253 122.820 0.187 0.000 2.569 114 A HA 0.865 5.185 4.320 0.001 0.000 0.290 114 A C 0.093 177.730 177.584 0.089 0.000 1.136 114 A CA -0.168 51.964 52.037 0.159 0.000 0.710 114 A CB 1.216 20.334 19.000 0.197 0.000 1.303 114 A HN 1.814 nan 8.150 nan 0.000 0.413 115 G N -0.159 108.655 108.800 0.023 0.000 2.322 115 G HA2 0.528 4.488 3.960 0.001 0.000 0.309 115 G HA3 0.528 4.488 3.960 0.001 0.000 0.309 115 G C 0.269 175.167 174.900 -0.003 0.000 1.121 115 G CA 0.227 45.310 45.100 -0.028 0.000 0.886 115 G HN 1.187 nan 8.290 nan 0.000 0.447 116 G N 0.789 109.612 108.800 0.038 0.000 2.390 116 G HA2 0.427 4.388 3.960 0.001 0.000 0.270 116 G HA3 0.427 4.388 3.960 0.001 0.000 0.270 116 G C 0.642 175.494 174.900 -0.080 0.000 1.211 116 G CA -0.524 44.615 45.100 0.065 0.000 0.842 116 G HN 0.546 nan 8.290 nan 0.000 0.519 117 L N 1.832 122.948 121.223 -0.179 0.000 2.500 117 L HA 0.196 4.537 4.340 0.001 0.000 0.219 117 L C 1.356 178.048 176.870 -0.297 0.000 1.057 117 L CA -0.303 54.420 54.840 -0.195 0.000 0.854 117 L CB 0.003 41.965 42.059 -0.162 0.000 1.078 117 L HN 0.449 nan 8.230 nan 0.000 0.480 118 N N 1.749 120.110 118.700 -0.564 0.000 2.440 118 N HA -0.014 4.726 4.740 0.001 0.000 0.265 118 N C -1.786 173.441 175.510 -0.471 0.000 1.239 118 N CA -0.930 51.698 53.050 -0.704 0.000 0.909 118 N CB 1.575 39.151 38.487 -1.519 0.000 1.066 118 N HN -0.103 nan 8.380 nan 0.000 0.474 119 P HA -0.155 nan 4.420 nan 0.000 0.217 119 P C 0.897 178.150 177.300 -0.079 0.000 1.148 119 P CA 1.426 64.446 63.100 -0.134 0.000 0.834 119 P CB 0.141 31.785 31.700 -0.093 0.000 0.783 120 S N -4.314 111.340 115.700 -0.077 0.000 2.575 120 S HA 0.053 4.524 4.470 0.001 0.000 0.215 120 S C 0.492 175.180 174.600 0.147 0.000 0.966 120 S CA -0.340 57.889 58.200 0.049 0.000 0.911 120 S CB -0.756 62.500 63.200 0.093 0.000 0.780 120 S HN -0.062 nan 8.310 nan 0.000 0.514 121 Y N 2.841 123.025 120.300 -0.193 0.000 2.301 121 Y HA 0.590 5.141 4.550 0.001 0.000 0.328 121 Y C 1.063 176.945 175.900 -0.030 0.000 1.242 121 Y CA -1.664 56.323 58.100 -0.187 0.000 1.323 121 Y CB 0.490 38.831 38.460 -0.198 0.000 1.266 121 Y HN 0.158 nan 8.280 nan 0.000 0.527 122 R N 2.417 123.031 120.500 0.190 0.000 2.795 122 R HA 0.414 4.755 4.340 0.001 0.000 0.275 122 R C -2.877 173.476 176.300 0.088 0.000 0.981 122 R CA -2.232 53.934 56.100 0.110 0.000 0.917 122 R CB 1.725 32.076 30.300 0.084 0.000 1.202 122 R HN 0.321 nan 8.270 nan 0.000 0.469 123 P HA -0.040 nan 4.420 nan 0.000 0.264 123 P C 0.532 177.850 177.300 0.031 0.000 1.193 123 P CA 0.922 64.050 63.100 0.046 0.000 0.763 123 P CB 0.716 32.432 31.700 0.027 0.000 0.810 124 G N 2.349 111.170 108.800 0.035 0.000 2.259 124 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 124 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 124 G C 0.006 174.849 174.900 -0.095 0.000 1.001 124 G CA -0.306 44.785 45.100 -0.015 0.000 0.627 124 G HN 0.480 nan 8.290 nan 0.000 0.501 125 D N 0.041 120.424 120.400 -0.028 0.000 2.363 125 D HA 0.567 5.207 4.640 0.001 0.000 0.240 125 D C 0.340 176.695 176.300 0.092 0.000 1.236 125 D CA 0.331 54.295 54.000 -0.061 0.000 0.927 125 D CB 0.313 41.171 40.800 0.096 0.000 1.150 125 D HN 0.238 nan 8.370 nan 0.000 0.458 126 F N 0.314 120.233 119.950 -0.051 0.000 2.495 126 F HA 0.373 4.900 4.527 0.001 0.000 0.327 126 F C 0.386 176.142 175.800 -0.074 0.000 1.103 126 F CA -1.039 56.933 58.000 -0.047 0.000 0.949 126 F CB 1.695 40.664 39.000 -0.052 0.000 1.142 126 F HN -0.097 nan 8.300 nan 0.000 0.457 127 M N 5.043 124.725 119.600 0.136 0.000 2.046 127 M HA 0.388 4.868 4.480 0.001 0.000 0.309 127 M C -1.737 174.596 176.300 0.056 0.000 0.935 127 M CA -0.596 54.733 55.300 0.049 0.000 0.915 127 M CB 1.225 33.850 32.600 0.043 0.000 1.474 127 M HN 0.299 nan 8.290 nan 0.000 0.415 128 V N 5.304 125.242 119.914 0.041 0.000 2.572 128 V HA 0.127 4.248 4.120 0.001 0.000 0.291 128 V C 0.006 176.091 176.094 -0.015 0.000 1.039 128 V CA -0.306 61.999 62.300 0.009 0.000 1.055 128 V CB 1.266 33.100 31.823 0.018 0.000 0.969 128 V HN 0.609 nan 8.190 nan 0.000 0.482 129 V N 7.260 127.117 119.914 -0.096 0.000 2.432 129 V HA 0.242 4.363 4.120 0.001 0.000 0.271 129 V C 1.203 177.088 176.094 -0.349 0.000 1.046 129 V CA -0.194 61.943 62.300 -0.270 0.000 0.945 129 V CB 0.853 32.346 31.823 -0.549 0.000 0.992 129 V HN 1.004 nan 8.190 nan 0.000 0.471 130 R N 2.115 122.481 120.500 -0.224 0.000 2.254 130 R HA 0.344 4.684 4.340 0.001 0.000 0.193 130 R C -0.011 176.246 176.300 -0.071 0.000 0.929 130 R CA 0.094 56.139 56.100 -0.092 0.000 1.038 130 R CB 0.525 30.821 30.300 -0.007 0.000 1.009 130 R HN 0.623 nan 8.270 nan 0.000 0.512 131 D N -0.429 119.851 120.400 -0.200 0.000 2.710 131 D HA 0.177 4.818 4.640 0.001 0.000 0.276 131 D C -1.636 174.661 176.300 -0.005 0.000 1.267 131 D CA -0.623 53.362 54.000 -0.025 0.000 0.772 131 D CB 1.294 42.117 40.800 0.038 0.000 1.299 131 D HN 0.319 nan 8.370 nan 0.000 0.421 132 H N -0.732 118.458 119.070 0.199 0.000 2.949 132 H HA 0.737 5.294 4.556 0.001 0.000 0.356 132 H C -0.916 174.517 175.328 0.176 0.000 1.212 132 H CA -1.096 55.079 56.048 0.210 0.000 1.136 132 H CB 1.525 31.471 29.762 0.308 0.000 1.869 132 H HN 0.255 nan 8.280 nan 0.000 0.556 133 I N 2.245 123.079 120.570 0.440 0.000 2.476 133 I HA 0.079 4.249 4.170 0.001 0.000 0.281 133 I C -0.670 175.552 176.117 0.175 0.000 1.040 133 I CA -0.510 60.955 61.300 0.276 0.000 1.094 133 I CB 1.415 39.503 38.000 0.148 0.000 1.219 133 I HN 0.504 nan 8.210 nan 0.000 0.450 134 N N 6.596 125.369 118.700 0.123 0.000 2.801 134 N HA 0.335 5.076 4.740 0.001 0.000 0.235 134 N C 0.828 176.360 175.510 0.038 0.000 1.069 134 N CA -0.247 52.797 53.050 -0.010 0.000 0.946 134 N CB 0.640 39.032 38.487 -0.158 0.000 1.212 134 N HN 0.565 nan 8.380 nan 0.000 0.509 135 L N 2.869 124.119 121.223 0.045 0.000 2.012 135 L HA -0.073 4.268 4.340 0.001 0.000 0.210 135 L C -0.592 176.298 176.870 0.035 0.000 1.073 135 L CA 1.313 56.178 54.840 0.041 0.000 0.748 135 L CB -1.293 40.788 42.059 0.038 0.000 0.891 135 L HN 0.420 nan 8.230 nan 0.000 0.431 136 P HA -0.128 nan 4.420 nan 0.000 0.218 136 P C 1.488 178.802 177.300 0.022 0.000 1.149 136 P CA 1.644 64.761 63.100 0.028 0.000 0.817 136 P CB -0.174 31.546 31.700 0.033 0.000 0.785 137 G N -0.970 107.842 108.800 0.020 0.000 2.534 137 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 137 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 137 G C 1.305 176.225 174.900 0.034 0.000 1.128 137 G CA 0.200 45.313 45.100 0.022 0.000 0.784 137 G HN 0.244 nan 8.290 nan 0.000 0.542 138 L N -0.177 121.069 121.223 0.038 0.000 2.446 138 L HA 0.327 4.668 4.340 0.001 0.000 0.219 138 L C 1.695 178.584 176.870 0.031 0.000 1.116 138 L CA 0.496 55.361 54.840 0.041 0.000 0.844 138 L CB 0.364 42.450 42.059 0.044 0.000 0.970 138 L HN 0.219 nan 8.230 nan 0.000 0.457 139 A N -0.563 122.273 122.820 0.027 0.000 3.297 139 A HA 0.572 4.893 4.320 0.001 0.000 0.304 139 A C 0.815 178.409 177.584 0.018 0.000 0.963 139 A CA 0.274 52.324 52.037 0.022 0.000 0.935 139 A CB -0.025 18.988 19.000 0.020 0.000 1.093 139 A HN 0.318 nan 8.150 nan 0.000 0.480 140 G N -0.878 107.932 108.800 0.017 0.000 2.159 140 G HA2 0.209 4.170 3.960 0.001 0.000 0.227 140 G HA3 0.209 4.170 3.960 0.001 0.000 0.227 140 G C 0.409 175.314 174.900 0.008 0.000 0.986 140 G CA 0.182 45.289 45.100 0.012 0.000 0.651 140 G HN 2.120 nan 8.290 nan 0.000 0.523 141 A N 0.070 122.895 122.820 0.010 0.000 3.415 141 A HA 0.587 4.908 4.320 0.001 0.000 0.244 141 A C -0.179 177.406 177.584 0.001 0.000 0.988 141 A CA 0.078 52.119 52.037 0.005 0.000 0.991 141 A CB 0.097 19.104 19.000 0.011 0.000 1.240 141 A HN 0.370 nan 8.150 nan 0.000 0.541 142 N N 1.959 120.658 118.700 -0.002 0.000 2.455 142 N HA 0.249 4.989 4.740 0.001 0.000 0.280 142 N C -1.701 173.791 175.510 -0.029 0.000 1.055 142 N CA -1.543 51.502 53.050 -0.008 0.000 0.961 142 N CB 1.974 40.462 38.487 0.002 0.000 1.121 142 N HN 0.183 nan 8.380 nan 0.000 0.476 143 P HA -0.065 nan 4.420 nan 0.000 0.228 143 P C 0.917 178.161 177.300 -0.094 0.000 1.151 143 P CA 0.940 64.003 63.100 -0.062 0.000 0.770 143 P CB 0.424 32.085 31.700 -0.065 0.000 0.786 144 L N -1.362 119.796 121.223 -0.109 0.000 2.640 144 L HA 0.160 4.500 4.340 0.001 0.000 0.230 144 L C 0.743 177.543 176.870 -0.116 0.000 1.123 144 L CA -0.012 54.727 54.840 -0.168 0.000 0.900 144 L CB -0.652 41.268 42.059 -0.231 0.000 1.146 144 L HN -0.195 nan 8.230 nan 0.000 0.484 145 T N 1.287 115.799 114.554 -0.069 0.000 2.908 145 T HA 0.391 4.742 4.350 0.001 0.000 0.301 145 T C 0.609 175.277 174.700 -0.053 0.000 1.019 145 T CA 1.032 63.104 62.100 -0.047 0.000 1.152 145 T CB 0.709 69.562 68.868 -0.025 0.000 0.966 145 T HN 0.605 nan 8.240 nan 0.000 0.540 146 G N 4.155 112.926 108.800 -0.049 0.000 2.343 146 G HA2 0.114 4.075 3.960 0.001 0.000 0.562 146 G HA3 0.114 4.075 3.960 0.001 0.000 0.562 146 G C -2.977 171.890 174.900 -0.055 0.000 1.269 146 G CA -1.128 43.945 45.100 -0.045 0.000 1.011 146 G HN 0.692 nan 8.290 nan 0.000 0.498 147 P HA 0.382 nan 4.420 nan 0.000 0.271 147 P C -0.711 176.557 177.300 -0.054 0.000 1.218 147 P CA -0.154 62.919 63.100 -0.044 0.000 0.780 147 P CB 1.082 32.769 31.700 -0.023 0.000 0.901 148 N N 0.839 119.499 118.700 -0.066 0.000 2.342 148 N HA 0.099 4.840 4.740 0.001 0.000 0.293 148 N C -0.945 174.548 175.510 -0.028 0.000 1.026 148 N CA -0.507 52.506 53.050 -0.062 0.000 0.857 148 N CB 0.862 39.286 38.487 -0.106 0.000 1.256 148 N HN 0.193 nan 8.380 nan 0.000 0.484 149 D N 2.392 122.791 120.400 -0.001 0.000 2.374 149 D HA 0.053 4.693 4.640 0.001 0.000 0.240 149 D C 0.029 176.324 176.300 -0.007 0.000 1.229 149 D CA -0.010 54.002 54.000 0.021 0.000 0.895 149 D CB 0.484 41.331 40.800 0.078 0.000 1.046 149 D HN 0.556 nan 8.370 nan 0.000 0.498 150 D N 2.092 122.484 120.400 -0.014 0.000 2.389 150 D HA -0.109 4.531 4.640 0.001 0.000 0.221 150 D C 1.067 177.350 176.300 -0.029 0.000 0.974 150 D CA 0.954 54.937 54.000 -0.029 0.000 0.923 150 D CB 0.423 41.209 40.800 -0.024 0.000 0.892 150 D HN 0.395 nan 8.370 nan 0.000 0.518 151 T N -0.473 114.077 114.554 -0.006 0.000 3.044 151 T HA 0.059 4.409 4.350 0.001 0.000 0.250 151 T C 1.901 176.596 174.700 -0.008 0.000 1.081 151 T CA 0.939 63.043 62.100 0.008 0.000 1.040 151 T CB 0.535 69.434 68.868 0.051 0.000 0.962 151 T HN 0.384 nan 8.240 nan 0.000 0.506 152 E N 0.943 121.096 120.200 -0.078 0.000 2.307 152 E HA 0.561 4.912 4.350 0.001 0.000 0.195 152 E C 0.974 177.368 176.600 -0.343 0.000 0.975 152 E CA 0.537 56.772 56.400 -0.275 0.000 0.878 152 E CB 0.085 29.369 29.700 -0.693 0.000 0.845 152 E HN 0.579 nan 8.360 nan 0.000 0.488 153 G N -0.612 108.006 108.800 -0.302 0.000 2.356 153 G HA2 0.391 4.352 3.960 0.001 0.000 0.294 153 G HA3 0.391 4.352 3.960 0.001 0.000 0.294 153 G C -1.439 173.296 174.900 -0.275 0.000 1.423 153 G CA -0.559 44.222 45.100 -0.532 0.000 0.806 153 G HN 0.034 nan 8.290 nan 0.000 0.527 154 E N 0.105 120.149 120.200 -0.261 0.000 2.404 154 E HA 0.150 4.501 4.350 0.001 0.000 0.261 154 E C 1.020 177.630 176.600 0.017 0.000 1.074 154 E CA -0.589 55.771 56.400 -0.067 0.000 0.917 154 E CB 1.451 31.139 29.700 -0.020 0.000 0.965 154 E HN 0.459 nan 8.360 nan 0.000 0.433 155 R N 1.331 121.761 120.500 -0.116 0.000 2.066 155 R HA -0.034 4.307 4.340 0.001 0.000 0.232 155 R C 0.288 176.324 176.300 -0.440 0.000 1.131 155 R CA 1.062 56.940 56.100 -0.369 0.000 0.955 155 R CB -0.037 29.860 30.300 -0.670 0.000 0.851 155 R HN 0.329 nan 8.270 nan 0.000 0.432 156 F N 2.921 122.899 119.950 0.048 0.000 2.371 156 F HA 0.361 4.889 4.527 0.001 0.000 0.343 156 F C -1.825 174.002 175.800 0.045 0.000 1.150 156 F CA -2.828 55.195 58.000 0.038 0.000 1.220 156 F CB 0.699 39.712 39.000 0.021 0.000 1.475 156 F HN -0.052 nan 8.300 nan 0.000 0.521 157 P HA 0.043 nan 4.420 nan 0.000 0.271 157 P C 0.036 177.404 177.300 0.112 0.000 1.216 157 P CA 0.055 63.244 63.100 0.148 0.000 0.771 157 P CB 1.572 33.404 31.700 0.219 0.000 0.864 158 S N 3.034 118.775 115.700 0.067 0.000 2.548 158 S HA 0.265 4.735 4.470 0.001 0.000 0.277 158 S C 0.761 175.375 174.600 0.023 0.000 1.315 158 S CA -0.515 57.711 58.200 0.043 0.000 1.050 158 S CB -0.173 63.040 63.200 0.022 0.000 0.918 158 S HN 0.306 nan 8.310 nan 0.000 0.497 159 M N 4.328 123.939 119.600 0.018 0.000 2.589 159 M HA 0.158 4.638 4.480 0.001 0.000 0.344 159 M C 1.259 177.540 176.300 -0.030 0.000 1.168 159 M CA 0.014 55.307 55.300 -0.011 0.000 0.956 159 M CB -0.818 31.793 32.600 0.019 0.000 1.370 159 M HN 0.655 nan 8.290 nan 0.000 0.518 160 T N 0.421 114.965 114.554 -0.016 0.000 2.915 160 T HA 0.003 4.354 4.350 0.001 0.000 0.269 160 T C 0.924 175.614 174.700 -0.017 0.000 1.071 160 T CA 1.152 63.245 62.100 -0.012 0.000 1.132 160 T CB 0.176 69.042 68.868 -0.004 0.000 0.878 160 T HN 0.295 nan 8.240 nan 0.000 0.479 161 S N 0.618 116.298 115.700 -0.034 0.000 2.399 161 S HA 0.284 4.755 4.470 0.001 0.000 0.198 161 S C 1.220 175.766 174.600 -0.091 0.000 1.294 161 S CA -0.410 57.770 58.200 -0.033 0.000 1.237 161 S CB 0.932 64.118 63.200 -0.023 0.000 1.286 161 S HN 0.096 nan 8.310 nan 0.000 0.404 162 V N 0.346 120.158 119.914 -0.171 0.000 2.332 162 V HA -0.158 3.963 4.120 0.001 0.000 0.248 162 V C 0.213 175.969 176.094 -0.562 0.000 1.055 162 V CA 1.594 63.647 62.300 -0.412 0.000 1.038 162 V CB -0.478 30.935 31.823 -0.684 0.000 0.651 162 V HN 0.691 nan 8.190 nan 0.000 0.450 163 Y N 0.289 120.560 120.300 -0.048 0.000 2.504 163 Y HA 0.426 4.976 4.550 0.001 0.000 0.339 163 Y C 0.231 176.113 175.900 -0.030 0.000 0.974 163 Y CA -1.507 56.576 58.100 -0.029 0.000 1.232 163 Y CB -0.006 38.440 38.460 -0.023 0.000 1.108 163 Y HN 0.104 nan 8.280 nan 0.000 0.509 164 D N 3.149 123.567 120.400 0.030 0.000 2.662 164 D HA -0.089 4.551 4.640 0.001 0.000 0.237 164 D C 0.845 177.142 176.300 -0.005 0.000 1.154 164 D CA 0.658 54.658 54.000 -0.000 0.000 0.861 164 D CB 0.891 41.685 40.800 -0.011 0.000 1.146 164 D HN 0.550 nan 8.370 nan 0.000 0.518 165 K N 1.851 122.237 120.400 -0.024 0.000 2.103 165 K HA -0.144 4.177 4.320 0.001 0.000 0.207 165 K C 1.876 178.406 176.600 -0.116 0.000 1.048 165 K CA 1.381 57.641 56.287 -0.044 0.000 0.930 165 K CB -0.092 32.385 32.500 -0.038 0.000 0.716 165 K HN 0.444 nan 8.250 nan 0.000 0.444 166 T N 2.141 116.590 114.554 -0.174 0.000 2.737 166 T HA -0.063 4.287 4.350 0.001 0.000 0.265 166 T C 1.916 176.290 174.700 -0.544 0.000 1.038 166 T CA 1.009 62.880 62.100 -0.382 0.000 1.144 166 T CB -0.203 68.450 68.868 -0.359 0.000 0.866 166 T HN 0.108 nan 8.240 nan 0.000 0.434 167 L N 0.324 121.396 121.223 -0.253 0.000 2.131 167 L HA -0.093 4.248 4.340 0.001 0.000 0.210 167 L C 2.823 179.682 176.870 -0.019 0.000 1.092 167 L CA 1.297 56.098 54.840 -0.065 0.000 0.759 167 L CB -0.493 41.598 42.059 0.053 0.000 0.903 167 L HN 0.148 nan 8.230 nan 0.000 0.435 168 R N 0.279 120.755 120.500 -0.040 0.000 2.073 168 R HA -0.143 4.198 4.340 0.001 0.000 0.234 168 R C 2.357 178.648 176.300 -0.015 0.000 1.134 168 R CA 1.364 57.462 56.100 -0.002 0.000 0.952 168 R CB -0.195 30.108 30.300 0.004 0.000 0.850 168 R HN 0.274 nan 8.270 nan 0.000 0.433 169 K N -0.463 119.883 120.400 -0.089 0.000 2.044 169 K HA -0.198 4.123 4.320 0.001 0.000 0.210 169 K C 2.002 178.634 176.600 0.053 0.000 1.049 169 K CA 1.645 57.895 56.287 -0.062 0.000 0.927 169 K CB -0.264 32.151 32.500 -0.142 0.000 0.713 169 K HN 0.163 nan 8.250 nan 0.000 0.443 170 Y N 0.620 120.925 120.300 0.009 0.000 2.165 170 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 170 Y C 2.510 178.413 175.900 0.006 0.000 1.155 170 Y CA 0.733 58.837 58.100 0.007 0.000 1.164 170 Y CB -1.093 37.371 38.460 0.008 0.000 0.978 170 Y HN 0.090 nan 8.280 nan 0.000 0.513 171 A N 0.242 123.165 122.820 0.172 0.000 1.877 171 A HA -0.135 4.186 4.320 0.001 0.000 0.216 171 A C 2.237 179.862 177.584 0.069 0.000 1.186 171 A CA 1.639 53.734 52.037 0.097 0.000 0.620 171 A CB -0.842 18.197 19.000 0.065 0.000 0.822 171 A HN 0.300 nan 8.150 nan 0.000 0.443 172 I N 0.155 120.756 120.570 0.053 0.000 2.163 172 I HA -0.197 3.974 4.170 0.001 0.000 0.243 172 I C 2.806 178.937 176.117 0.023 0.000 1.085 172 I CA 2.069 63.384 61.300 0.025 0.000 1.347 172 I CB -1.457 36.550 38.000 0.011 0.000 1.044 172 I HN 0.461 nan 8.210 nan 0.000 0.408 173 S N 0.834 116.562 115.700 0.046 0.000 2.383 173 S HA -0.095 4.376 4.470 0.001 0.000 0.227 173 S C 2.224 176.845 174.600 0.036 0.000 1.026 173 S CA 1.336 59.562 58.200 0.043 0.000 0.981 173 S CB -0.164 63.083 63.200 0.079 0.000 0.818 173 S HN 0.444 nan 8.310 nan 0.000 0.472 174 A N 1.199 124.050 122.820 0.052 0.000 1.969 174 A HA 0.290 4.610 4.320 0.001 0.000 0.218 174 A C 2.455 180.061 177.584 0.037 0.000 1.169 174 A CA 1.696 53.757 52.037 0.039 0.000 0.635 174 A CB -1.283 17.744 19.000 0.045 0.000 0.810 174 A HN 0.789 nan 8.150 nan 0.000 0.445 175 A N 0.027 122.871 122.820 0.041 0.000 1.873 175 A HA -0.137 4.183 4.320 0.001 0.000 0.215 175 A C 2.252 179.834 177.584 -0.003 0.000 1.186 175 A CA 1.659 53.719 52.037 0.039 0.000 0.616 175 A CB -0.559 18.463 19.000 0.038 0.000 0.823 175 A HN 0.571 nan 8.150 nan 0.000 0.442 176 R N -0.082 120.404 120.500 -0.023 0.000 2.097 176 R HA -0.235 4.106 4.340 0.001 0.000 0.236 176 R C 2.119 178.407 176.300 -0.020 0.000 1.135 176 R CA 2.132 58.206 56.100 -0.045 0.000 0.934 176 R CB -0.523 29.750 30.300 -0.046 0.000 0.846 176 R HN 0.641 nan 8.270 nan 0.000 0.431 177 E N 0.118 120.315 120.200 -0.004 0.000 2.171 177 E HA -0.196 4.155 4.350 0.001 0.000 0.197 177 E C 1.733 178.336 176.600 0.006 0.000 0.997 177 E CA 1.389 57.790 56.400 0.002 0.000 0.810 177 E CB -0.028 29.676 29.700 0.006 0.000 0.738 177 E HN 0.450 nan 8.360 nan 0.000 0.467 178 L N -1.097 120.132 121.223 0.011 0.000 2.592 178 L HA 0.213 4.553 4.340 0.001 0.000 0.227 178 L C 1.211 178.086 176.870 0.009 0.000 1.127 178 L CA 0.355 55.204 54.840 0.016 0.000 0.884 178 L CB 0.578 42.657 42.059 0.033 0.000 1.065 178 L HN 0.306 nan 8.230 nan 0.000 0.457 179 G N 0.252 109.053 108.800 0.001 0.000 2.149 179 G HA2 -0.293 3.668 3.960 0.001 0.000 0.235 179 G HA3 -0.293 3.668 3.960 0.001 0.000 0.235 179 G C 0.441 175.339 174.900 -0.003 0.000 1.018 179 G CA 0.326 45.429 45.100 0.005 0.000 0.728 179 G HN 0.353 nan 8.290 nan 0.000 0.508 180 M N 0.805 120.387 119.600 -0.030 0.000 2.412 180 M HA 0.163 4.643 4.480 0.001 0.000 0.315 180 M C 2.202 178.438 176.300 -0.106 0.000 1.092 180 M CA 0.688 55.947 55.300 -0.068 0.000 0.974 180 M CB 0.613 33.161 32.600 -0.087 0.000 1.437 180 M HN 0.415 nan 8.290 nan 0.000 0.524 181 S N -0.020 115.600 115.700 -0.133 0.000 2.419 181 S HA -0.176 4.294 4.470 0.001 0.000 0.235 181 S C 1.483 175.879 174.600 -0.340 0.000 1.019 181 S CA 1.263 59.314 58.200 -0.248 0.000 0.982 181 S CB -0.625 62.378 63.200 -0.328 0.000 0.789 181 S HN 0.539 nan 8.310 nan 0.000 0.490 182 Y N 1.456 121.688 120.300 -0.114 0.000 2.519 182 Y HA 0.468 5.018 4.550 0.001 0.000 0.287 182 Y C 2.404 178.188 175.900 -0.194 0.000 1.128 182 Y CA 0.098 58.129 58.100 -0.114 0.000 1.282 182 Y CB -0.248 38.174 38.460 -0.064 0.000 1.027 182 Y HN 0.450 nan 8.280 nan 0.000 0.551 183 A N -1.264 121.470 122.820 -0.144 0.000 2.470 183 A HA 0.286 4.607 4.320 0.001 0.000 0.251 183 A C 0.440 177.748 177.584 -0.460 0.000 1.245 183 A CA 0.059 51.942 52.037 -0.255 0.000 0.932 183 A CB -0.136 18.736 19.000 -0.214 0.000 1.037 183 A HN 0.072 nan 8.150 nan 0.000 0.522 184 T N 1.332 115.582 114.554 -0.507 0.000 2.792 184 T HA 0.569 4.919 4.350 0.001 0.000 0.280 184 T C -0.654 173.717 174.700 -0.548 0.000 0.990 184 T CA -0.386 61.485 62.100 -0.383 0.000 0.960 184 T CB 0.840 69.641 68.868 -0.111 0.000 0.939 184 T HN 0.426 nan 8.240 nan 0.000 0.439 185 H N 1.317 120.322 119.070 -0.109 0.000 2.824 185 H HA 0.629 5.185 4.556 0.001 0.000 0.345 185 H C -0.526 174.781 175.328 -0.035 0.000 1.252 185 H CA -0.898 55.092 56.048 -0.097 0.000 1.246 185 H CB 1.915 31.513 29.762 -0.274 0.000 1.908 185 H HN 0.566 nan 8.280 nan 0.000 0.601 186 E N 0.193 120.494 120.200 0.169 0.000 2.265 186 E HA 0.504 4.854 4.350 0.001 0.000 0.262 186 E C -1.094 175.595 176.600 0.149 0.000 0.889 186 E CA -0.630 55.837 56.400 0.110 0.000 0.789 186 E CB 1.550 31.291 29.700 0.068 0.000 1.221 186 E HN 0.863 nan 8.360 nan 0.000 0.414 187 G N 1.462 110.344 108.800 0.137 0.000 2.706 187 G HA2 0.404 4.364 3.960 0.001 0.000 0.307 187 G HA3 0.404 4.364 3.960 0.001 0.000 0.307 187 G C -1.253 173.698 174.900 0.085 0.000 1.307 187 G CA -0.566 44.622 45.100 0.146 0.000 0.790 187 G HN 0.334 nan 8.290 nan 0.000 0.503 188 V N 0.667 120.632 119.914 0.085 0.000 2.432 188 V HA 0.353 4.474 4.120 0.001 0.000 0.275 188 V C -0.772 175.398 176.094 0.127 0.000 1.043 188 V CA -0.467 61.879 62.300 0.076 0.000 0.925 188 V CB 0.915 32.772 31.823 0.057 0.000 0.985 188 V HN 0.601 nan 8.190 nan 0.000 0.466 189 Y N 5.037 125.347 120.300 0.016 0.000 2.341 189 Y HA 0.469 5.019 4.550 0.001 0.000 0.340 189 Y C 0.200 176.154 175.900 0.090 0.000 0.997 189 Y CA -0.310 57.822 58.100 0.052 0.000 1.149 189 Y CB 1.131 39.609 38.460 0.030 0.000 1.171 189 Y HN 0.739 nan 8.280 nan 0.000 0.494 190 C N 7.781 126.960 119.300 -0.202 0.000 2.273 190 C HA 0.519 4.979 4.460 0.001 0.000 0.328 190 C C -0.075 174.803 174.990 -0.186 0.000 1.275 190 C CA -0.830 58.139 59.018 -0.082 0.000 1.704 190 C CB -1.210 26.483 27.740 -0.080 0.000 2.326 190 C HN 1.005 nan 8.230 nan 0.000 0.517 191 C N 8.069 127.427 119.300 0.096 0.000 2.307 191 C HA 0.813 5.273 4.460 0.001 0.000 0.340 191 C C 0.173 175.215 174.990 0.087 0.000 1.275 191 C CA -0.133 58.990 59.018 0.175 0.000 1.811 191 C CB -0.665 27.223 27.740 0.248 0.000 2.372 191 C HN 0.931 nan 8.230 nan 0.000 0.531 192 V N 4.066 124.033 119.914 0.089 0.000 3.046 192 V HA 0.591 4.711 4.120 0.001 0.000 0.316 192 V C 0.761 176.919 176.094 0.107 0.000 1.104 192 V CA -0.545 61.800 62.300 0.074 0.000 1.006 192 V CB 1.604 33.458 31.823 0.052 0.000 1.058 192 V HN 0.876 nan 8.190 nan 0.000 0.440 193 N N 1.051 119.803 118.700 0.088 0.000 2.084 193 N HA 0.231 4.971 4.740 0.001 0.000 0.190 193 N C 0.964 176.568 175.510 0.156 0.000 1.030 193 N CA 2.140 55.257 53.050 0.111 0.000 0.849 193 N CB -0.244 38.288 38.487 0.075 0.000 1.012 193 N HN 1.690 nan 8.380 nan 0.000 0.423 194 G N -0.950 107.896 108.800 0.076 0.000 2.741 194 G HA2 -0.195 3.766 3.960 0.001 0.000 0.222 194 G HA3 -0.195 3.766 3.960 0.001 0.000 0.222 194 G C -2.012 172.875 174.900 -0.023 0.000 1.364 194 G CA -0.108 44.981 45.100 -0.018 0.000 0.866 194 G HN 0.268 nan 8.290 nan 0.000 0.555 195 P HA 0.152 nan 4.420 nan 0.000 0.251 195 P C 0.916 177.913 177.300 -0.505 0.000 1.223 195 P CA 0.975 63.781 63.100 -0.489 0.000 0.796 195 P CB 0.025 31.376 31.700 -0.581 0.000 1.068 196 S N 0.065 115.582 115.700 -0.305 0.000 2.565 196 S HA 0.300 4.770 4.470 0.001 0.000 0.276 196 S C 0.049 174.514 174.600 -0.225 0.000 1.326 196 S CA -0.563 57.469 58.200 -0.279 0.000 1.045 196 S CB -0.023 63.102 63.200 -0.125 0.000 0.918 196 S HN -0.171 nan 8.310 nan 0.000 0.505 197 F N 2.080 121.989 119.950 -0.068 0.000 2.440 197 F HA 0.247 4.775 4.527 0.001 0.000 0.323 197 F C 1.401 177.176 175.800 -0.042 0.000 1.192 197 F CA -0.880 57.086 58.000 -0.056 0.000 1.252 197 F CB 0.394 39.363 39.000 -0.052 0.000 1.214 197 F HN 0.628 nan 8.300 nan 0.000 0.578 198 E N -0.228 120.086 120.200 0.191 0.000 2.374 198 E HA 0.200 4.550 4.350 0.001 0.000 0.260 198 E C -0.089 176.546 176.600 0.057 0.000 1.101 198 E CA -0.507 55.943 56.400 0.084 0.000 0.907 198 E CB 0.039 29.768 29.700 0.049 0.000 1.014 198 E HN 0.581 nan 8.360 nan 0.000 0.427 199 T N -1.780 112.793 114.554 0.032 0.000 2.788 199 T HA 0.155 4.505 4.350 0.001 0.000 0.287 199 T C -1.829 172.875 174.700 0.006 0.000 1.007 199 T CA -1.454 60.657 62.100 0.019 0.000 1.005 199 T CB 0.666 69.541 68.868 0.012 0.000 1.012 199 T HN 0.125 nan 8.240 nan 0.000 0.530 200 P HA -0.011 nan 4.420 nan 0.000 0.216 200 P C 1.664 178.957 177.300 -0.011 0.000 1.150 200 P CA 1.432 64.524 63.100 -0.012 0.000 0.837 200 P CB -0.311 31.381 31.700 -0.013 0.000 0.786 201 A N -0.243 122.573 122.820 -0.007 0.000 1.972 201 A HA -0.224 4.097 4.320 0.001 0.000 0.219 201 A C 2.084 179.664 177.584 -0.006 0.000 1.169 201 A CA 1.637 53.670 52.037 -0.007 0.000 0.635 201 A CB -1.081 17.916 19.000 -0.004 0.000 0.810 201 A HN 0.195 nan 8.150 nan 0.000 0.446 202 E N -1.153 119.046 120.200 -0.002 0.000 2.107 202 E HA -0.137 4.214 4.350 0.001 0.000 0.191 202 E C 2.060 178.656 176.600 -0.007 0.000 0.982 202 E CA 0.930 57.330 56.400 -0.001 0.000 0.809 202 E CB -0.358 29.347 29.700 0.008 0.000 0.756 202 E HN 0.708 nan 8.360 nan 0.000 0.459 203 c N 1.650 120.243 118.600 -0.012 0.000 2.413 203 c HA -0.136 4.435 4.570 0.001 0.000 0.277 203 c C 2.325 176.397 174.090 -0.030 0.000 1.265 203 c CA 1.024 57.338 56.329 -0.025 0.000 1.752 203 c CB -0.555 41.936 42.510 -0.033 0.000 1.998 203 c HN 0.284 nan 8.230 nan 0.000 0.489 204 K N 0.311 120.696 120.400 -0.025 0.000 2.057 204 K HA -0.095 4.225 4.320 0.001 0.000 0.207 204 K C 1.797 178.384 176.600 -0.022 0.000 1.049 204 K CA 1.942 58.214 56.287 -0.025 0.000 0.931 204 K CB -0.288 32.200 32.500 -0.020 0.000 0.714 204 K HN 0.581 nan 8.250 nan 0.000 0.440 205 I N 0.732 121.293 120.570 -0.015 0.000 2.286 205 I HA -0.277 3.893 4.170 0.001 0.000 0.248 205 I C 1.887 177.996 176.117 -0.013 0.000 1.115 205 I CA 0.815 62.108 61.300 -0.011 0.000 1.392 205 I CB -0.150 37.847 38.000 -0.005 0.000 1.065 205 I HN 0.065 nan 8.210 nan 0.000 0.418 206 L N 0.300 121.512 121.223 -0.018 0.000 2.131 206 L HA -0.159 4.181 4.340 0.001 0.000 0.210 206 L C 2.527 179.377 176.870 -0.033 0.000 1.092 206 L CA 1.706 56.531 54.840 -0.024 0.000 0.759 206 L CB -0.804 41.235 42.059 -0.034 0.000 0.903 206 L HN 0.124 nan 8.230 nan 0.000 0.435 207 R N -1.490 118.986 120.500 -0.040 0.000 2.073 207 R HA -0.091 4.250 4.340 0.001 0.000 0.229 207 R C 2.015 178.294 176.300 -0.035 0.000 1.120 207 R CA 0.730 56.801 56.100 -0.049 0.000 0.967 207 R CB -0.498 29.770 30.300 -0.054 0.000 0.862 207 R HN 0.163 nan 8.270 nan 0.000 0.436 208 L N 0.777 121.985 121.223 -0.025 0.000 2.191 208 L HA -0.073 4.268 4.340 0.001 0.000 0.212 208 L C 1.743 178.606 176.870 -0.011 0.000 1.103 208 L CA 1.658 56.488 54.840 -0.017 0.000 0.769 208 L CB -0.237 41.814 42.059 -0.013 0.000 0.908 208 L HN 0.177 nan 8.230 nan 0.000 0.438 209 M N -1.421 118.173 119.600 -0.009 0.000 2.595 209 M HA 0.186 4.666 4.480 0.001 0.000 0.248 209 M C 1.177 177.478 176.300 0.002 0.000 1.119 209 M CA 0.791 56.092 55.300 0.001 0.000 1.079 209 M CB 0.020 32.625 32.600 0.009 0.000 1.472 209 M HN 0.391 nan 8.290 nan 0.000 0.501 210 G N 0.421 109.214 108.800 -0.012 0.000 2.140 210 G HA2 -0.186 3.774 3.960 0.001 0.000 0.211 210 G HA3 -0.186 3.774 3.960 0.001 0.000 0.211 210 G C -0.217 174.672 174.900 -0.019 0.000 1.013 210 G CA -0.091 45.001 45.100 -0.014 0.000 0.705 210 G HN 0.417 nan 8.290 nan 0.000 0.508 211 S N 0.131 115.812 115.700 -0.033 0.000 2.545 211 S HA 0.467 4.937 4.470 0.001 0.000 0.275 211 S C 0.713 175.262 174.600 -0.086 0.000 1.299 211 S CA -0.396 57.778 58.200 -0.044 0.000 1.048 211 S CB 1.601 64.766 63.200 -0.058 0.000 0.938 211 S HN 0.269 nan 8.310 nan 0.000 0.496 212 D N 0.855 121.211 120.400 -0.074 0.000 2.338 212 D HA 0.315 4.955 4.640 0.001 0.000 0.208 212 D C 0.416 176.638 176.300 -0.130 0.000 0.997 212 D CA 0.494 54.399 54.000 -0.159 0.000 0.880 212 D CB 0.535 41.312 40.800 -0.037 0.000 0.980 212 D HN 0.588 nan 8.370 nan 0.000 0.509 213 A N 0.298 123.089 122.820 -0.047 0.000 2.606 213 A HA 0.552 4.873 4.320 0.001 0.000 0.293 213 A C -1.654 175.787 177.584 -0.238 0.000 1.082 213 A CA -0.558 51.448 52.037 -0.052 0.000 0.685 213 A CB 2.216 21.285 19.000 0.115 0.000 1.284 213 A HN -0.074 nan 8.150 nan 0.000 0.408 214 V N 0.694 120.455 119.914 -0.255 0.000 2.709 214 V HA 0.916 5.037 4.120 0.001 0.000 0.308 214 V C 0.117 176.031 176.094 -0.299 0.000 1.062 214 V CA 0.736 62.827 62.300 -0.347 0.000 0.901 214 V CB 1.707 33.437 31.823 -0.154 0.000 1.003 214 V HN 1.971 nan 8.190 nan 0.000 0.425 215 G N 4.493 113.047 108.800 -0.411 0.000 2.727 215 G HA2 0.552 4.513 3.960 0.001 0.000 0.289 215 G HA3 0.552 4.513 3.960 0.001 0.000 0.289 215 G C -0.789 174.237 174.900 0.210 0.000 1.418 215 G CA -0.729 44.391 45.100 0.032 0.000 0.818 215 G HN 0.685 nan 8.290 nan 0.000 0.486 216 M N 1.464 121.265 119.600 0.336 0.000 2.778 216 M HA 0.347 4.828 4.480 0.001 0.000 0.359 216 M C 0.458 177.008 176.300 0.417 0.000 1.216 216 M CA -0.313 55.197 55.300 0.350 0.000 0.935 216 M CB 0.610 33.427 32.600 0.361 0.000 1.330 216 M HN 0.603 nan 8.290 nan 0.000 0.516 217 S N -3.026 112.917 115.700 0.405 0.000 3.003 217 S HA 0.597 5.067 4.470 0.001 0.000 0.313 217 S C 0.595 175.232 174.600 0.063 0.000 1.230 217 S CA 0.211 58.547 58.200 0.226 0.000 0.977 217 S CB 1.335 64.660 63.200 0.208 0.000 1.340 217 S HN 0.217 nan 8.310 nan 0.000 0.608 218 T N 1.010 115.527 114.554 -0.062 0.000 12.278 218 T HA -0.344 4.007 4.350 0.001 0.000 0.418 218 T C 1.710 176.352 174.700 -0.096 0.000 1.446 218 T CA 3.221 65.232 62.100 -0.148 0.000 2.394 218 T CB -2.130 66.507 68.868 -0.385 0.000 2.852 218 T HN 1.590 nan 8.240 nan 0.000 0.835 219 A N 2.139 124.887 122.820 -0.120 0.000 1.883 219 A HA -0.041 4.279 4.320 0.001 0.000 0.217 219 A C 0.477 177.980 177.584 -0.135 0.000 1.186 219 A CA 2.347 54.265 52.037 -0.198 0.000 0.624 219 A CB -1.514 17.182 19.000 -0.506 0.000 0.822 219 A HN 0.642 nan 8.150 nan 0.000 0.444 220 P HA -0.132 nan 4.420 nan 0.000 0.219 220 P C 0.875 178.139 177.300 -0.059 0.000 1.150 220 P CA 1.421 64.482 63.100 -0.064 0.000 0.814 220 P CB -0.087 31.583 31.700 -0.051 0.000 0.787 221 E N -0.038 120.119 120.200 -0.071 0.000 2.106 221 E HA -0.111 4.240 4.350 0.001 0.000 0.192 221 E C 2.151 178.712 176.600 -0.065 0.000 0.984 221 E CA 2.033 58.379 56.400 -0.091 0.000 0.806 221 E CB -0.656 28.972 29.700 -0.120 0.000 0.750 221 E HN 0.390 nan 8.360 nan 0.000 0.458 222 T N -0.910 113.625 114.554 -0.030 0.000 2.985 222 T HA -0.010 4.340 4.350 0.001 0.000 0.266 222 T C 1.933 176.609 174.700 -0.039 0.000 1.076 222 T CA 0.425 62.490 62.100 -0.057 0.000 1.135 222 T CB -0.224 68.573 68.868 -0.119 0.000 0.890 222 T HN 0.039 nan 8.240 nan 0.000 0.480 223 I N 0.957 121.544 120.570 0.028 0.000 2.252 223 I HA -0.114 4.056 4.170 0.001 0.000 0.245 223 I C 2.628 178.750 176.117 0.009 0.000 1.102 223 I CA 0.918 62.244 61.300 0.042 0.000 1.385 223 I CB -0.300 37.731 38.000 0.051 0.000 1.064 223 I HN 0.142 nan 8.210 nan 0.000 0.414 224 V N 0.878 120.777 119.914 -0.026 0.000 2.379 224 V HA -0.228 3.892 4.120 0.001 0.000 0.245 224 V C 2.693 178.794 176.094 0.012 0.000 1.044 224 V CA 1.794 64.073 62.300 -0.035 0.000 1.036 224 V CB -0.953 30.823 31.823 -0.078 0.000 0.664 224 V HN 0.461 nan 8.190 nan 0.000 0.453 225 A N 0.226 123.036 122.820 -0.018 0.000 1.865 225 A HA -0.299 4.022 4.320 0.001 0.000 0.217 225 A C 2.233 179.815 177.584 -0.003 0.000 1.191 225 A CA 2.484 54.517 52.037 -0.006 0.000 0.623 225 A CB -0.580 18.407 19.000 -0.021 0.000 0.826 225 A HN 0.442 nan 8.150 nan 0.000 0.444 226 K N -0.506 119.880 120.400 -0.024 0.000 2.063 226 K HA -0.211 4.109 4.320 0.001 0.000 0.208 226 K C 2.028 178.624 176.600 -0.007 0.000 1.048 226 K CA 1.977 58.242 56.287 -0.037 0.000 0.928 226 K CB -0.560 31.901 32.500 -0.066 0.000 0.713 226 K HN 0.734 nan 8.250 nan 0.000 0.442 227 H N -1.070 117.958 119.070 -0.071 0.000 2.423 227 H HA -0.018 4.538 4.556 0.001 0.000 0.297 227 H C 1.093 176.363 175.328 -0.098 0.000 1.075 227 H CA 1.619 57.620 56.048 -0.078 0.000 1.342 227 H CB -0.031 29.682 29.762 -0.082 0.000 1.395 227 H HN 0.292 nan 8.280 nan 0.000 0.530 228 G N -0.880 107.899 108.800 -0.035 0.000 3.262 228 G HA2 0.219 4.180 3.960 0.001 0.000 0.228 228 G HA3 0.219 4.180 3.960 0.001 0.000 0.228 228 G C 1.085 175.936 174.900 -0.081 0.000 1.197 228 G CA 0.292 45.337 45.100 -0.093 0.000 0.819 228 G HN 0.657 nan 8.290 nan 0.000 0.531 229 G N -0.374 108.369 108.800 -0.095 0.000 2.155 229 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 229 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 229 G C 0.416 175.301 174.900 -0.026 0.000 0.983 229 G CA 0.620 45.682 45.100 -0.063 0.000 0.676 229 G HN 0.476 nan 8.290 nan 0.000 0.528 230 M N -0.452 119.141 119.600 -0.011 0.000 2.444 230 M HA 0.537 5.017 4.480 0.001 0.000 0.319 230 M C 0.876 177.171 176.300 -0.009 0.000 1.183 230 M CA -0.557 54.748 55.300 0.009 0.000 1.032 230 M CB 1.176 33.803 32.600 0.044 0.000 1.569 230 M HN 0.122 nan 8.290 nan 0.000 0.468 231 R N 0.306 120.807 120.500 0.002 0.000 2.368 231 R HA 0.537 4.877 4.340 0.001 0.000 0.302 231 R C -1.337 174.961 176.300 -0.003 0.000 1.002 231 R CA -0.547 55.547 56.100 -0.010 0.000 0.929 231 R CB 0.934 31.238 30.300 0.006 0.000 1.073 231 R HN 0.680 nan 8.270 nan 0.000 0.464 232 C N 3.229 122.507 119.300 -0.036 0.000 2.456 232 C HA 0.639 5.099 4.460 0.001 0.000 0.325 232 C C -0.880 174.144 174.990 0.057 0.000 1.217 232 C CA -0.868 58.138 59.018 -0.020 0.000 1.687 232 C CB 1.026 28.688 27.740 -0.131 0.000 2.270 232 C HN 0.662 nan 8.230 nan 0.000 0.499 233 L N 2.584 123.871 121.223 0.106 0.000 2.436 233 L HA 0.882 5.223 4.340 0.001 0.000 0.268 233 L C -0.557 176.400 176.870 0.145 0.000 0.974 233 L CA -0.255 54.672 54.840 0.146 0.000 0.826 233 L CB 1.414 43.531 42.059 0.097 0.000 1.291 233 L HN 0.896 nan 8.230 nan 0.000 0.406 234 A N 4.457 127.374 122.820 0.161 0.000 2.374 234 A HA 0.848 5.169 4.320 0.001 0.000 0.305 234 A C -1.667 175.907 177.584 -0.016 0.000 1.053 234 A CA -0.542 51.536 52.037 0.069 0.000 0.726 234 A CB 1.883 20.950 19.000 0.111 0.000 1.229 234 A HN 0.578 nan 8.150 nan 0.000 0.431 235 V N 2.016 121.899 119.914 -0.051 0.000 2.483 235 V HA 0.472 4.592 4.120 0.001 0.000 0.297 235 V C 0.098 176.145 176.094 -0.078 0.000 1.027 235 V CA -0.446 61.799 62.300 -0.091 0.000 0.855 235 V CB 1.808 33.515 31.823 -0.193 0.000 0.995 235 V HN 0.889 nan 8.190 nan 0.000 0.424 236 S N 5.413 121.116 115.700 0.005 0.000 2.508 236 S HA 0.529 5.000 4.470 0.001 0.000 0.284 236 S C -0.409 174.255 174.600 0.107 0.000 1.192 236 S CA -0.428 57.828 58.200 0.094 0.000 1.070 236 S CB 1.284 64.624 63.200 0.232 0.000 1.004 236 S HN 0.643 nan 8.310 nan 0.000 0.493 237 L N 5.016 126.317 121.223 0.129 0.000 2.260 237 L HA 0.395 4.736 4.340 0.001 0.000 0.289 237 L C -0.858 176.139 176.870 0.211 0.000 1.057 237 L CA -0.470 54.516 54.840 0.244 0.000 0.811 237 L CB 0.260 42.442 42.059 0.205 0.000 1.184 237 L HN 0.537 nan 8.230 nan 0.000 0.429 238 I N 5.808 126.505 120.570 0.211 0.000 2.357 238 I HA -0.018 4.152 4.170 0.001 0.000 0.300 238 I C 1.726 177.918 176.117 0.125 0.000 1.159 238 I CA 0.239 61.635 61.300 0.160 0.000 1.339 238 I CB 0.300 38.395 38.000 0.158 0.000 1.458 238 I HN 0.715 nan 8.210 nan 0.000 0.577 239 S N 4.914 120.679 115.700 0.109 0.000 2.428 239 S HA -0.024 4.446 4.470 0.001 0.000 0.230 239 S C 0.697 175.322 174.600 0.041 0.000 1.014 239 S CA 0.107 58.354 58.200 0.079 0.000 0.957 239 S CB -0.121 63.128 63.200 0.082 0.000 0.784 239 S HN 0.791 nan 8.310 nan 0.000 0.499 240 N N -0.764 117.950 118.700 0.023 0.000 2.825 240 N HA 0.474 5.214 4.740 0.001 0.000 0.253 240 N C -2.027 173.476 175.510 -0.012 0.000 1.426 240 N CA -0.710 52.331 53.050 -0.015 0.000 0.851 240 N CB 1.763 40.205 38.487 -0.075 0.000 1.470 240 N HN 0.011 nan 8.380 nan 0.000 0.517 241 V N 0.815 120.713 119.914 -0.027 0.000 2.789 241 V HA 0.481 4.602 4.120 0.001 0.000 0.311 241 V C -0.554 175.503 176.094 -0.062 0.000 1.073 241 V CA -0.743 61.542 62.300 -0.025 0.000 0.921 241 V CB 1.735 33.562 31.823 0.007 0.000 1.009 241 V HN 0.596 nan 8.190 nan 0.000 0.426 242 I N 3.226 123.750 120.570 -0.076 0.000 2.365 242 I HA 0.617 4.788 4.170 0.001 0.000 0.291 242 I C 0.842 176.917 176.117 -0.070 0.000 1.004 242 I CA 0.387 61.636 61.300 -0.085 0.000 1.311 242 I CB 1.480 39.422 38.000 -0.096 0.000 1.401 242 I HN 0.775 nan 8.210 nan 0.000 0.491 243 A N 3.943 126.727 122.820 -0.060 0.000 2.346 243 A HA 0.293 4.613 4.320 0.001 0.000 0.255 243 A C 1.451 179.004 177.584 -0.051 0.000 1.113 243 A CA 0.389 52.397 52.037 -0.049 0.000 0.798 243 A CB -0.071 18.905 19.000 -0.040 0.000 1.073 243 A HN 0.872 nan 8.150 nan 0.000 0.502 244 S N 0.583 116.256 115.700 -0.045 0.000 2.400 244 S HA -0.214 4.256 4.470 0.001 0.000 0.232 244 S C 1.182 175.758 174.600 -0.040 0.000 1.025 244 S CA 1.430 59.604 58.200 -0.044 0.000 0.993 244 S CB -0.682 62.496 63.200 -0.037 0.000 0.808 244 S HN 0.916 nan 8.310 nan 0.000 0.478 245 N N 0.743 119.422 118.700 -0.035 0.000 2.521 245 N HA 0.011 4.751 4.740 0.001 0.000 0.188 245 N C 0.305 175.796 175.510 -0.033 0.000 1.146 245 N CA 0.427 53.459 53.050 -0.030 0.000 0.893 245 N CB -1.227 37.245 38.487 -0.026 0.000 0.975 245 N HN 0.456 nan 8.380 nan 0.000 0.451 246 c N 0.677 119.252 118.600 -0.042 0.000 4.533 246 c HA -0.130 4.441 4.570 0.001 0.000 0.304 246 c C -0.179 173.884 174.090 -0.045 0.000 1.316 246 c CA 0.114 56.416 56.329 -0.046 0.000 2.053 246 c CB -2.400 40.087 42.510 -0.039 0.000 1.242 246 c HN 0.605 nan 8.230 nan 0.000 0.758 257 V N 2.764 122.689 119.914 0.017 0.000 2.626 257 V HA -0.035 4.085 4.120 0.001 0.000 0.252 257 V C 2.510 178.619 176.094 0.025 0.000 1.067 257 V CA 1.723 64.036 62.300 0.021 0.000 1.081 257 V CB -0.508 31.330 31.823 0.025 0.000 0.686 257 V HN 0.439 nan 8.190 nan 0.000 0.468 258 L N 0.122 121.359 121.223 0.023 0.000 2.083 258 L HA -0.207 4.134 4.340 0.001 0.000 0.209 258 L C 2.755 179.640 176.870 0.023 0.000 1.083 258 L CA 1.722 56.577 54.840 0.025 0.000 0.752 258 L CB -0.364 41.708 42.059 0.022 0.000 0.899 258 L HN 0.312 nan 8.230 nan 0.000 0.433 259 R N -0.127 120.384 120.500 0.019 0.000 2.113 259 R HA -0.252 4.088 4.340 0.001 0.000 0.244 259 R C 2.155 178.466 176.300 0.019 0.000 1.142 259 R CA 1.929 58.038 56.100 0.016 0.000 0.953 259 R CB -0.312 29.995 30.300 0.011 0.000 0.860 259 R HN 0.475 nan 8.270 nan 0.000 0.438 260 A N 0.032 122.865 122.820 0.021 0.000 1.855 260 A HA -0.030 4.291 4.320 0.001 0.000 0.215 260 A C 2.419 180.026 177.584 0.039 0.000 1.191 260 A CA 1.587 53.639 52.037 0.026 0.000 0.613 260 A CB -1.361 17.655 19.000 0.026 0.000 0.829 260 A HN 0.591 nan 8.150 nan 0.000 0.442 261 G N -0.515 108.311 108.800 0.044 0.000 2.476 261 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 261 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 261 G C 1.451 176.384 174.900 0.056 0.000 1.164 261 G CA 1.209 46.342 45.100 0.055 0.000 0.768 261 G HN 0.446 nan 8.290 nan 0.000 0.560 262 E N 0.144 120.370 120.200 0.044 0.000 2.150 262 E HA -0.071 4.280 4.350 0.001 0.000 0.193 262 E C 2.290 178.918 176.600 0.046 0.000 0.985 262 E CA 0.855 57.280 56.400 0.042 0.000 0.814 262 E CB -0.149 29.569 29.700 0.031 0.000 0.752 262 E HN 0.706 nan 8.360 nan 0.000 0.466 263 E N 0.197 120.421 120.200 0.040 0.000 2.072 263 E HA -0.095 4.256 4.350 0.001 0.000 0.190 263 E C 1.959 178.596 176.600 0.062 0.000 0.982 263 E CA 0.864 57.286 56.400 0.036 0.000 0.803 263 E CB 0.014 29.723 29.700 0.015 0.000 0.755 263 E HN 0.169 nan 8.360 nan 0.000 0.453 264 A N 0.443 123.312 122.820 0.082 0.000 1.883 264 A HA -0.221 4.100 4.320 0.001 0.000 0.217 264 A C 2.341 180.045 177.584 0.200 0.000 1.186 264 A CA 1.933 54.067 52.037 0.160 0.000 0.624 264 A CB -0.978 18.121 19.000 0.164 0.000 0.822 264 A HN 0.328 nan 8.150 nan 0.000 0.444 265 S N -0.611 115.163 115.700 0.124 0.000 2.359 265 S HA -0.091 4.379 4.470 0.001 0.000 0.224 265 S C 2.200 176.857 174.600 0.095 0.000 1.035 265 S CA 1.737 59.995 58.200 0.097 0.000 1.018 265 S CB -0.505 62.734 63.200 0.065 0.000 0.876 265 S HN 0.836 nan 8.310 nan 0.000 0.448 266 A N 1.815 124.686 122.820 0.086 0.000 1.877 266 A HA -0.082 4.238 4.320 0.001 0.000 0.216 266 A C 2.201 179.848 177.584 0.105 0.000 1.186 266 A CA 1.446 53.527 52.037 0.074 0.000 0.620 266 A CB -0.639 18.393 19.000 0.053 0.000 0.822 266 A HN 0.629 nan 8.150 nan 0.000 0.443 267 R N -1.670 118.920 120.500 0.150 0.000 2.083 267 R HA -0.168 4.172 4.340 0.001 0.000 0.237 267 R C 2.212 178.719 176.300 0.346 0.000 1.137 267 R CA 1.770 58.004 56.100 0.223 0.000 0.951 267 R CB -0.475 29.930 30.300 0.176 0.000 0.851 267 R HN 0.535 nan 8.270 nan 0.000 0.434 268 M N 0.673 120.491 119.600 0.363 0.000 2.117 268 M HA -0.113 4.367 4.480 0.001 0.000 0.262 268 M C 1.870 178.177 176.300 0.012 0.000 1.065 268 M CA 1.848 57.172 55.300 0.040 0.000 1.114 268 M CB -0.313 32.237 32.600 -0.083 0.000 1.361 268 M HN 0.007 nan 8.290 nan 0.000 0.408 269 T N 0.546 115.129 114.554 0.048 0.000 2.708 269 T HA -0.091 4.259 4.350 0.001 0.000 0.266 269 T C 1.821 176.540 174.700 0.031 0.000 1.037 269 T CA 1.651 63.767 62.100 0.028 0.000 1.146 269 T CB -0.730 68.158 68.868 0.033 0.000 0.865 269 T HN 0.555 nan 8.240 nan 0.000 0.435 270 A N 1.397 124.250 122.820 0.055 0.000 1.877 270 A HA -0.034 4.286 4.320 0.001 0.000 0.216 270 A C 2.255 179.867 177.584 0.046 0.000 1.186 270 A CA 1.443 53.509 52.037 0.049 0.000 0.620 270 A CB -0.901 18.136 19.000 0.062 0.000 0.822 270 A HN 0.405 nan 8.150 nan 0.000 0.443 271 L N 0.100 121.366 121.223 0.071 0.000 2.012 271 L HA -0.139 4.201 4.340 0.001 0.000 0.210 271 L C 2.392 179.269 176.870 0.011 0.000 1.073 271 L CA 2.160 57.033 54.840 0.055 0.000 0.748 271 L CB -0.682 41.419 42.059 0.070 0.000 0.891 271 L HN 0.157 nan 8.230 nan 0.000 0.431 272 V N -0.164 119.743 119.914 -0.012 0.000 2.343 272 V HA -0.316 3.804 4.120 0.001 0.000 0.247 272 V C 2.605 178.695 176.094 -0.007 0.000 1.051 272 V CA 2.167 64.457 62.300 -0.016 0.000 1.036 272 V CB -0.727 31.081 31.823 -0.025 0.000 0.654 272 V HN 0.484 nan 8.190 nan 0.000 0.451 273 K N -0.307 120.091 120.400 -0.003 0.000 2.026 273 K HA -0.124 4.196 4.320 0.001 0.000 0.208 273 K C 2.203 178.795 176.600 -0.013 0.000 1.048 273 K CA 1.398 57.681 56.287 -0.007 0.000 0.929 273 K CB -0.355 32.145 32.500 -0.001 0.000 0.713 273 K HN 0.320 nan 8.250 nan 0.000 0.439 274 L N 1.190 122.409 121.223 -0.007 0.000 2.083 274 L HA -0.183 4.157 4.340 0.001 0.000 0.209 274 L C 2.188 179.037 176.870 -0.035 0.000 1.083 274 L CA 1.019 55.849 54.840 -0.017 0.000 0.752 274 L CB -0.100 41.958 42.059 -0.001 0.000 0.899 274 L HN 0.029 nan 8.230 nan 0.000 0.433 275 V N 0.123 120.027 119.914 -0.017 0.000 2.427 275 V HA -0.306 3.815 4.120 0.001 0.000 0.248 275 V C 2.286 178.351 176.094 -0.049 0.000 1.051 275 V CA 1.711 64.002 62.300 -0.014 0.000 1.048 275 V CB -0.216 31.625 31.823 0.030 0.000 0.666 275 V HN 0.364 nan 8.190 nan 0.000 0.456 276 I N -0.206 120.342 120.570 -0.035 0.000 2.394 276 I HA -0.217 3.954 4.170 0.001 0.000 0.251 276 I C 2.548 178.624 176.117 -0.069 0.000 1.136 276 I CA 1.515 62.791 61.300 -0.040 0.000 1.425 276 I CB -0.256 37.729 38.000 -0.025 0.000 1.079 276 I HN 0.420 nan 8.210 nan 0.000 0.425 277 E N 1.553 121.709 120.200 -0.074 0.000 2.051 277 E HA -0.248 4.102 4.350 0.001 0.000 0.192 277 E C 2.082 178.596 176.600 -0.144 0.000 0.991 277 E CA 1.308 57.656 56.400 -0.086 0.000 0.799 277 E CB 0.128 29.787 29.700 -0.067 0.000 0.748 277 E HN 0.385 nan 8.360 nan 0.000 0.449 278 K N 0.146 120.413 120.400 -0.222 0.000 2.209 278 K HA -0.106 4.214 4.320 0.001 0.000 0.204 278 K C 2.088 178.380 176.600 -0.513 0.000 1.048 278 K CA 1.085 57.117 56.287 -0.425 0.000 0.940 278 K CB -0.045 32.068 32.500 -0.644 0.000 0.729 278 K HN 0.263 nan 8.250 nan 0.000 0.451 279 I N 0.552 120.931 120.570 -0.318 0.000 2.353 279 I HA -0.201 3.970 4.170 0.001 0.000 0.248 279 I C 2.434 178.500 176.117 -0.084 0.000 1.119 279 I CA 0.723 61.933 61.300 -0.150 0.000 1.417 279 I CB -0.181 37.800 38.000 -0.032 0.000 1.078 279 I HN 0.118 nan 8.210 nan 0.000 0.421 280 R N 1.529 121.978 120.500 -0.085 0.000 2.371 280 R HA -0.144 4.196 4.340 0.001 0.000 0.226 280 R C 1.781 178.053 176.300 -0.047 0.000 1.132 280 R CA 1.243 57.311 56.100 -0.053 0.000 1.027 280 R CB -0.298 29.971 30.300 -0.051 0.000 0.848 280 R HN 0.408 nan 8.270 nan 0.000 0.479 281 G N 0.274 109.034 108.800 -0.068 0.000 3.141 281 G HA2 -0.094 3.867 3.960 0.001 0.000 0.218 281 G HA3 -0.094 3.867 3.960 0.001 0.000 0.218 281 G C -0.223 174.675 174.900 -0.004 0.000 1.170 281 G CA 0.091 45.166 45.100 -0.042 0.000 0.769 281 G HN 0.582 nan 8.290 nan 0.000 0.546 282 E N -0.295 119.911 120.200 0.009 0.000 3.191 282 E HA 0.526 4.876 4.350 0.001 0.000 0.303 282 E C -0.984 175.636 176.600 0.033 0.000 1.197 282 E CA -0.538 55.886 56.400 0.039 0.000 0.901 282 E CB 0.192 29.946 29.700 0.091 0.000 1.446 282 E HN 0.122 nan 8.360 nan 0.000 0.385 283 L N 0.000 121.233 121.223 0.017 0.000 2.949 283 L HA 0.000 4.341 4.340 0.001 0.000 0.249 283 L CA 0.000 54.848 54.840 0.013 0.000 0.813 283 L CB 0.000 42.062 42.059 0.005 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502