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 2cul_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAYQVLIVGA GFSGAETAFW LAQKGVRVGL LTQSLDAVMM PFLPPKPPFP DATA SEQUENCE PGSLLERAYD PKDERVWAFH ARAKYLLEGL RPLHLFQATA TGLLLEGNRV DATA SEQUENCE VGVRTWEGPP ARGEKVVLAV GSFLGARLFL GGVVEEAGRL SEASYPDLLE DATA SEQUENCE DLSRLGFRFV EREGEVPXXX XXPGYRVRYL AFHPEEWEEK TFRLKRLEGL DATA SEQUENCE YAVGLCVREG DYARMSEEGK RLAEHLLHEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 A N -0.141 122.599 122.820 -0.133 0.000 1.873 3 A HA 0.114 4.435 4.320 0.001 0.000 0.218 3 A C 0.734 178.227 177.584 -0.152 0.000 1.193 3 A CA 1.496 53.393 52.037 -0.233 0.000 0.629 3 A CB -0.530 18.188 19.000 -0.470 0.000 0.826 3 A HN 0.734 nan 8.150 nan 0.000 0.447 4 Y N 0.112 120.433 120.300 0.035 0.000 2.326 4 Y HA 0.386 4.936 4.550 0.001 0.000 0.337 4 Y C 1.335 177.259 175.900 0.040 0.000 1.023 4 Y CA -0.767 57.362 58.100 0.050 0.000 1.143 4 Y CB 0.946 39.457 38.460 0.085 0.000 1.183 4 Y HN 0.327 nan 8.280 nan 0.000 0.485 5 Q N 1.454 121.366 119.800 0.186 0.000 2.172 5 Q HA 0.079 4.419 4.340 0.001 0.000 0.200 5 Q C -0.474 175.585 176.000 0.098 0.000 0.964 5 Q CA 0.860 56.726 55.803 0.105 0.000 0.855 5 Q CB 0.406 29.181 28.738 0.061 0.000 0.918 5 Q HN 0.388 nan 8.270 nan 0.000 0.444 6 V N 1.290 121.265 119.914 0.102 0.000 2.623 6 V HA 0.273 4.393 4.120 0.001 0.000 0.304 6 V C -1.288 174.832 176.094 0.042 0.000 1.054 6 V CA -0.833 61.499 62.300 0.053 0.000 0.882 6 V CB 1.925 33.739 31.823 -0.014 0.000 1.002 6 V HN 0.066 nan 8.190 nan 0.000 0.424 7 L N 6.708 127.966 121.223 0.057 0.000 2.287 7 L HA 0.702 5.042 4.340 0.001 0.000 0.287 7 L C -0.713 176.150 176.870 -0.013 0.000 1.022 7 L CA 0.196 55.042 54.840 0.009 0.000 0.814 7 L CB 1.070 43.198 42.059 0.116 0.000 1.217 7 L HN 0.568 nan 8.230 nan 0.000 0.420 8 I N 5.731 126.249 120.570 -0.086 0.000 2.378 8 I HA 0.364 4.535 4.170 0.001 0.000 0.291 8 I C -0.659 175.385 176.117 -0.121 0.000 0.992 8 I CA -0.926 60.329 61.300 -0.075 0.000 1.154 8 I CB 1.911 39.859 38.000 -0.088 0.000 1.315 8 I HN 0.240 nan 8.210 nan 0.000 0.448 9 V N 5.509 125.380 119.914 -0.072 0.000 2.318 9 V HA 0.728 4.848 4.120 0.001 0.000 0.271 9 V C 0.442 176.472 176.094 -0.105 0.000 1.030 9 V CA -0.329 61.909 62.300 -0.103 0.000 0.844 9 V CB 0.516 32.316 31.823 -0.038 0.000 1.015 9 V HN 1.062 nan 8.190 nan 0.000 0.460 10 G N 4.175 112.871 108.800 -0.175 0.000 3.393 10 G HA2 0.272 4.233 3.960 0.001 0.000 0.676 10 G HA3 0.272 4.233 3.960 0.001 0.000 0.676 10 G C -0.213 174.592 174.900 -0.159 0.000 1.224 10 G CA -0.359 44.638 45.100 -0.171 0.000 1.109 10 G HN 1.297 nan 8.290 nan 0.000 0.519 11 A N 1.644 124.344 122.820 -0.200 0.000 3.163 11 A HA 0.762 5.082 4.320 0.001 0.000 0.283 11 A C 1.346 178.824 177.584 -0.177 0.000 1.412 11 A CA 1.074 52.999 52.037 -0.187 0.000 1.053 11 A CB -0.254 18.616 19.000 -0.217 0.000 1.082 11 A HN 1.945 nan 8.150 nan 0.000 0.639 12 G N -1.242 107.488 108.800 -0.117 0.000 2.606 12 G HA2 0.456 4.416 3.960 0.001 0.000 0.262 12 G HA3 0.456 4.416 3.960 0.001 0.000 0.262 12 G C 0.483 175.333 174.900 -0.083 0.000 1.394 12 G CA -0.581 44.469 45.100 -0.083 0.000 1.044 12 G HN 0.189 nan 8.290 nan 0.000 0.553 13 F N 0.577 120.576 119.950 0.082 0.000 2.161 13 F HA -0.133 4.395 4.527 0.001 0.000 0.300 13 F C 3.152 179.016 175.800 0.106 0.000 1.089 13 F CA 2.115 60.179 58.000 0.107 0.000 1.282 13 F CB -0.033 39.078 39.000 0.185 0.000 1.010 13 F HN 0.364 nan 8.300 nan 0.000 0.485 14 S N -0.696 115.164 115.700 0.268 0.000 2.371 14 S HA 0.060 4.530 4.470 0.001 0.000 0.221 14 S C 2.362 177.032 174.600 0.115 0.000 1.036 14 S CA 0.667 58.983 58.200 0.194 0.000 0.965 14 S CB -1.199 62.112 63.200 0.185 0.000 0.845 14 S HN 0.300 nan 8.310 nan 0.000 0.475 15 G N 1.606 110.448 108.800 0.070 0.000 2.402 15 G HA2 0.097 4.058 3.960 0.001 0.000 0.216 15 G HA3 0.097 4.058 3.960 0.001 0.000 0.216 15 G C 1.672 176.568 174.900 -0.007 0.000 1.162 15 G CA 0.793 45.901 45.100 0.014 0.000 0.777 15 G HN 0.763 nan 8.290 nan 0.000 0.539 16 A N 0.570 123.370 122.820 -0.033 0.000 1.930 16 A HA 0.048 4.368 4.320 0.001 0.000 0.217 16 A C 2.155 179.754 177.584 0.026 0.000 1.175 16 A CA 2.114 54.118 52.037 -0.056 0.000 0.627 16 A CB -0.331 18.581 19.000 -0.147 0.000 0.815 16 A HN 0.381 nan 8.150 nan 0.000 0.443 17 E N -0.211 120.037 120.200 0.080 0.000 2.072 17 E HA -0.108 4.243 4.350 0.001 0.000 0.191 17 E C 2.019 178.814 176.600 0.324 0.000 0.985 17 E CA 1.913 58.438 56.400 0.209 0.000 0.801 17 E CB -0.486 29.369 29.700 0.259 0.000 0.750 17 E HN 0.524 nan 8.360 nan 0.000 0.452 18 T N 0.213 114.882 114.554 0.191 0.000 2.684 18 T HA -0.176 4.174 4.350 0.001 0.000 0.267 18 T C 1.848 176.624 174.700 0.126 0.000 1.036 18 T CA 1.581 63.766 62.100 0.142 0.000 1.148 18 T CB -0.564 68.316 68.868 0.020 0.000 0.863 18 T HN 0.343 nan 8.240 nan 0.000 0.436 19 A N 1.052 123.912 122.820 0.068 0.000 1.908 19 A HA -0.052 4.268 4.320 0.001 0.000 0.218 19 A C 2.016 179.615 177.584 0.025 0.000 1.181 19 A CA 1.477 53.524 52.037 0.018 0.000 0.627 19 A CB -1.016 17.967 19.000 -0.028 0.000 0.818 19 A HN 0.477 nan 8.150 nan 0.000 0.445 20 F N -0.745 119.146 119.950 -0.098 0.000 2.069 20 F HA -0.213 4.314 4.527 0.001 0.000 0.298 20 F C 1.978 177.622 175.800 -0.261 0.000 1.113 20 F CA 2.031 59.892 58.000 -0.232 0.000 1.214 20 F CB -0.562 38.227 39.000 -0.352 0.000 0.978 20 F HN 0.385 nan 8.300 nan 0.000 0.474 21 W N 0.403 121.695 121.300 -0.013 0.000 2.402 21 W HA -0.057 4.603 4.660 0.001 0.000 0.286 21 W C 2.298 178.730 176.519 -0.144 0.000 1.221 21 W CA 0.909 58.187 57.345 -0.113 0.000 1.257 21 W CB -0.624 28.866 29.460 0.050 0.000 1.120 21 W HN 0.034 nan 8.180 nan 0.000 0.551 22 L N -0.164 121.111 121.223 0.087 0.000 2.056 22 L HA -0.175 4.165 4.340 0.001 0.000 0.207 22 L C 2.655 179.491 176.870 -0.056 0.000 1.078 22 L CA 1.336 56.186 54.840 0.018 0.000 0.749 22 L CB -1.206 40.854 42.059 0.003 0.000 0.901 22 L HN -0.007 nan 8.230 nan 0.000 0.433 23 A N -0.866 121.880 122.820 -0.123 0.000 1.972 23 A HA -0.204 4.116 4.320 0.001 0.000 0.219 23 A C 2.200 179.655 177.584 -0.215 0.000 1.169 23 A CA 1.145 53.086 52.037 -0.159 0.000 0.635 23 A CB -0.342 18.548 19.000 -0.183 0.000 0.810 23 A HN 0.395 nan 8.150 nan 0.000 0.446 24 Q N -0.155 119.443 119.800 -0.335 0.000 2.226 24 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 24 Q C 0.991 176.903 176.000 -0.145 0.000 0.975 24 Q CA 1.053 56.659 55.803 -0.329 0.000 0.866 24 Q CB -0.170 28.288 28.738 -0.466 0.000 0.915 24 Q HN 0.475 nan 8.270 nan 0.000 0.440 25 K N -0.793 119.558 120.400 -0.083 0.000 2.387 25 K HA 0.160 4.480 4.320 0.001 0.000 0.198 25 K C 0.844 177.421 176.600 -0.038 0.000 1.022 25 K CA 0.494 56.761 56.287 -0.034 0.000 1.128 25 K CB 0.747 33.250 32.500 0.004 0.000 0.853 25 K HN 0.319 nan 8.250 nan 0.000 0.523 26 G N 1.049 109.815 108.800 -0.056 0.000 2.159 26 G HA2 -0.251 3.709 3.960 0.001 0.000 0.256 26 G HA3 -0.251 3.709 3.960 0.001 0.000 0.256 26 G C 0.252 175.137 174.900 -0.025 0.000 0.977 26 G CA 0.211 45.286 45.100 -0.042 0.000 0.652 26 G HN 0.132 nan 8.290 nan 0.000 0.531 27 V N 1.268 121.169 119.914 -0.023 0.000 2.655 27 V HA 0.225 4.345 4.120 0.001 0.000 0.300 27 V C 1.344 177.446 176.094 0.013 0.000 1.044 27 V CA -0.006 62.291 62.300 -0.005 0.000 1.095 27 V CB 0.915 32.733 31.823 -0.008 0.000 0.952 27 V HN 0.394 nan 8.190 nan 0.000 0.485 28 R N 3.545 124.071 120.500 0.044 0.000 2.291 28 R HA 0.367 4.707 4.340 0.001 0.000 0.333 28 R C -0.835 175.550 176.300 0.140 0.000 1.082 28 R CA -0.188 55.972 56.100 0.100 0.000 0.948 28 R CB 0.425 30.793 30.300 0.114 0.000 1.009 28 R HN 0.527 nan 8.270 nan 0.000 0.460 29 V N 1.959 121.931 119.914 0.096 0.000 2.513 29 V HA 0.520 4.641 4.120 0.001 0.000 0.299 29 V C 0.627 176.640 176.094 -0.135 0.000 1.035 29 V CA -0.871 61.433 62.300 0.007 0.000 0.889 29 V CB 2.029 33.831 31.823 -0.036 0.000 0.988 29 V HN 0.869 nan 8.190 nan 0.000 0.440 30 G N 3.623 112.141 108.800 -0.471 0.000 2.437 30 G HA2 0.580 4.540 3.960 0.001 0.000 0.315 30 G HA3 0.580 4.540 3.960 0.001 0.000 0.315 30 G C -1.317 173.330 174.900 -0.422 0.000 1.210 30 G CA -0.406 44.145 45.100 -0.917 0.000 0.943 30 G HN 0.531 nan 8.290 nan 0.000 0.471 31 L N 3.923 124.934 121.223 -0.353 0.000 2.301 31 L HA 0.559 4.899 4.340 0.001 0.000 0.278 31 L C -0.427 176.010 176.870 -0.723 0.000 1.022 31 L CA -0.931 53.675 54.840 -0.389 0.000 0.854 31 L CB 1.099 43.001 42.059 -0.261 0.000 1.226 31 L HN 0.461 nan 8.230 nan 0.000 0.429 32 L N 4.566 125.316 121.223 -0.790 0.000 2.289 32 L HA 0.687 5.028 4.340 0.001 0.000 0.285 32 L C -0.466 176.060 176.870 -0.573 0.000 1.049 32 L CA 0.158 54.365 54.840 -1.056 0.000 0.804 32 L CB 1.419 43.023 42.059 -0.758 0.000 1.195 32 L HN 0.699 nan 8.230 nan 0.000 0.428 33 T N 2.504 116.746 114.554 -0.520 0.000 2.956 33 T HA 0.181 4.532 4.350 0.001 0.000 0.312 33 T C 0.415 174.931 174.700 -0.307 0.000 1.151 33 T CA -0.423 61.461 62.100 -0.360 0.000 1.024 33 T CB 1.798 70.474 68.868 -0.321 0.000 1.140 33 T HN 0.812 nan 8.240 nan 0.000 0.473 34 Q N 1.692 121.311 119.800 -0.302 0.000 2.226 34 Q HA 0.083 4.423 4.340 0.001 0.000 0.204 34 Q C 0.602 176.472 176.000 -0.217 0.000 0.975 34 Q CA 0.746 56.380 55.803 -0.282 0.000 0.866 34 Q CB 0.129 28.660 28.738 -0.344 0.000 0.915 34 Q HN 0.305 nan 8.270 nan 0.000 0.440 35 S N -0.530 115.043 115.700 -0.211 0.000 2.776 35 S HA 0.362 4.832 4.470 0.001 0.000 0.284 35 S C 0.305 174.817 174.600 -0.148 0.000 1.160 35 S CA -0.720 57.390 58.200 -0.150 0.000 1.051 35 S CB 1.009 64.129 63.200 -0.133 0.000 1.037 35 S HN 0.373 nan 8.310 nan 0.000 0.485 36 L N 2.799 123.963 121.223 -0.099 0.000 2.191 36 L HA -0.016 4.324 4.340 0.001 0.000 0.212 36 L C 1.288 178.142 176.870 -0.027 0.000 1.103 36 L CA 0.913 55.711 54.840 -0.071 0.000 0.769 36 L CB -0.174 41.866 42.059 -0.033 0.000 0.908 36 L HN 0.618 nan 8.230 nan 0.000 0.438 37 D N 0.169 120.529 120.400 -0.066 0.000 2.363 37 D HA -0.007 4.634 4.640 0.001 0.000 0.226 37 D C 1.502 177.393 176.300 -0.682 0.000 1.020 37 D CA 0.829 54.722 54.000 -0.180 0.000 0.892 37 D CB 0.464 41.267 40.800 0.006 0.000 0.900 37 D HN 0.323 nan 8.370 nan 0.000 0.531 38 A N 0.076 122.633 122.820 -0.439 0.000 2.545 38 A HA 0.196 4.517 4.320 0.001 0.000 0.263 38 A C 0.741 178.151 177.584 -0.291 0.000 1.202 38 A CA -0.247 51.506 52.037 -0.473 0.000 0.959 38 A CB 0.574 19.412 19.000 -0.269 0.000 1.124 38 A HN -0.007 nan 8.150 nan 0.000 0.543 39 V N 2.172 122.010 119.914 -0.126 0.000 2.539 39 V HA -0.103 4.017 4.120 0.001 0.000 0.300 39 V C 1.037 177.083 176.094 -0.080 0.000 1.019 39 V CA 0.689 62.934 62.300 -0.091 0.000 1.160 39 V CB -0.333 31.432 31.823 -0.096 0.000 0.901 39 V HN 0.668 nan 8.190 nan 0.000 0.481 40 M N 2.221 121.675 119.600 -0.242 0.000 2.503 40 M HA -0.212 4.269 4.480 0.001 0.000 0.199 40 M C -0.128 176.046 176.300 -0.210 0.000 0.466 40 M CA 0.766 55.803 55.300 -0.437 0.000 0.510 40 M CB -1.277 31.037 32.600 -0.478 0.000 1.858 40 M HN 0.757 nan 8.290 nan 0.000 0.799 41 M N 1.610 121.148 119.600 -0.104 0.000 2.188 41 M HA 0.375 4.856 4.480 0.001 0.000 0.354 41 M C -2.109 174.257 176.300 0.111 0.000 1.342 41 M CA -1.114 54.164 55.300 -0.036 0.000 1.117 41 M CB 0.702 33.186 32.600 -0.193 0.000 1.670 41 M HN -0.109 nan 8.290 nan 0.000 0.466 42 P HA 0.347 nan 4.420 nan 0.000 0.281 42 P C -0.485 176.860 177.300 0.076 0.000 1.281 42 P CA -0.296 62.889 63.100 0.143 0.000 0.811 42 P CB 0.720 32.347 31.700 -0.122 0.000 1.154 43 F N -1.111 119.009 119.950 0.285 0.000 2.324 43 F HA 0.251 4.778 4.527 0.001 0.000 0.260 43 F C 1.096 176.990 175.800 0.158 0.000 1.073 43 F CA 0.589 58.704 58.000 0.193 0.000 1.073 43 F CB -0.588 38.474 39.000 0.103 0.000 1.114 43 F HN -0.038 nan 8.300 nan 0.000 0.588 44 L N 0.820 122.276 121.223 0.387 0.000 2.421 44 L HA 0.311 4.652 4.340 0.001 0.000 0.263 44 L C -2.286 174.722 176.870 0.230 0.000 1.122 44 L CA -1.951 53.026 54.840 0.229 0.000 0.804 44 L CB 0.507 42.647 42.059 0.135 0.000 1.150 44 L HN -0.142 nan 8.230 nan 0.000 0.457 45 P HA 0.046 nan 4.420 nan 0.000 0.261 45 P C -2.439 174.932 177.300 0.119 0.000 1.183 45 P CA -0.537 62.616 63.100 0.088 0.000 0.761 45 P CB -0.022 31.751 31.700 0.122 0.000 0.785 46 P HA 0.154 nan 4.420 nan 0.000 0.271 46 P C -0.509 176.995 177.300 0.340 0.000 1.216 46 P CA 0.327 63.467 63.100 0.066 0.000 0.771 46 P CB 0.643 32.052 31.700 -0.484 0.000 0.864 47 K N 4.020 124.588 120.400 0.282 0.000 2.375 47 K HA 0.475 4.795 4.320 0.001 0.000 0.249 47 K C -2.438 173.789 176.600 -0.621 0.000 0.942 47 K CA -2.203 54.085 56.287 0.001 0.000 0.806 47 K CB 1.699 34.204 32.500 0.009 0.000 1.227 47 K HN 0.327 nan 8.250 nan 0.000 0.430 48 P HA 0.083 nan 4.420 nan 0.000 0.271 48 P C -2.357 174.538 177.300 -0.675 0.000 1.233 48 P CA -0.769 61.487 63.100 -1.406 0.000 0.789 48 P CB -0.412 30.767 31.700 -0.868 0.000 0.951 49 P HA 0.358 nan 4.420 nan 0.000 0.277 49 P C -1.091 175.857 177.300 -0.586 0.000 1.240 49 P CA 0.013 62.794 63.100 -0.533 0.000 0.798 49 P CB 0.467 32.034 31.700 -0.222 0.000 0.979 50 F N 0.101 120.035 119.950 -0.027 0.000 2.575 50 F HA 0.482 5.009 4.527 0.001 0.000 0.330 50 F C -2.021 173.814 175.800 0.057 0.000 1.056 50 F CA -2.795 55.217 58.000 0.021 0.000 0.964 50 F CB -0.021 38.993 39.000 0.023 0.000 1.258 50 F HN 0.117 nan 8.300 nan 0.000 0.484 51 P HA 0.167 nan 4.420 nan 0.000 0.267 51 P C -2.591 174.848 177.300 0.233 0.000 1.205 51 P CA -0.834 62.395 63.100 0.216 0.000 0.765 51 P CB 0.031 31.861 31.700 0.217 0.000 0.828 52 P HA -0.002 nan 4.420 nan 0.000 0.261 52 P C 1.052 178.520 177.300 0.280 0.000 1.183 52 P CA 1.320 64.538 63.100 0.197 0.000 0.761 52 P CB 0.117 31.905 31.700 0.145 0.000 0.785 53 G N 2.162 111.117 108.800 0.258 0.000 2.168 53 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 53 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 53 G C 0.439 175.523 174.900 0.306 0.000 0.977 53 G CA 0.429 45.708 45.100 0.299 0.000 0.659 53 G HN 0.758 nan 8.290 nan 0.000 0.533 54 S N -0.745 115.130 115.700 0.292 0.000 2.600 54 S HA 0.554 5.024 4.470 0.001 0.000 0.265 54 S C 1.493 175.891 174.600 -0.336 0.000 1.325 54 S CA 0.068 58.374 58.200 0.176 0.000 1.002 54 S CB 1.610 64.970 63.200 0.268 0.000 0.921 54 S HN 1.126 nan 8.310 nan 0.000 0.554 55 L N 1.173 121.974 121.223 -0.704 0.000 2.083 55 L HA 0.018 4.359 4.340 0.001 0.000 0.209 55 L C 2.091 178.704 176.870 -0.427 0.000 1.083 55 L CA 1.601 55.906 54.840 -0.892 0.000 0.752 55 L CB -1.112 40.436 42.059 -0.852 0.000 0.899 55 L HN 0.818 nan 8.230 nan 0.000 0.433 56 L N -0.023 121.076 121.223 -0.206 0.000 2.012 56 L HA -0.238 4.102 4.340 0.001 0.000 0.210 56 L C 2.485 179.167 176.870 -0.313 0.000 1.073 56 L CA 2.354 57.129 54.840 -0.108 0.000 0.748 56 L CB -0.951 41.145 42.059 0.060 0.000 0.891 56 L HN 0.585 nan 8.230 nan 0.000 0.431 57 E N -0.629 119.441 120.200 -0.216 0.000 2.077 57 E HA -0.252 4.098 4.350 0.001 0.000 0.193 57 E C 2.287 178.854 176.600 -0.057 0.000 0.989 57 E CA 1.177 57.511 56.400 -0.111 0.000 0.800 57 E CB -0.084 29.695 29.700 0.132 0.000 0.746 57 E HN 0.511 nan 8.360 nan 0.000 0.452 58 R N -0.019 120.398 120.500 -0.137 0.000 2.120 58 R HA -0.053 4.287 4.340 0.001 0.000 0.234 58 R C 2.294 178.490 176.300 -0.173 0.000 1.123 58 R CA 1.091 57.108 56.100 -0.139 0.000 0.975 58 R CB -0.204 29.959 30.300 -0.227 0.000 0.866 58 R HN 0.152 nan 8.270 nan 0.000 0.446 59 A N 0.344 122.990 122.820 -0.290 0.000 2.067 59 A HA -0.095 4.226 4.320 0.001 0.000 0.217 59 A C 0.520 177.936 177.584 -0.280 0.000 1.156 59 A CA 0.126 51.881 52.037 -0.470 0.000 0.683 59 A CB -0.316 18.108 19.000 -0.959 0.000 0.808 59 A HN 0.316 nan 8.150 nan 0.000 0.455 60 Y N 1.086 121.308 120.300 -0.130 0.000 2.497 60 Y HA 0.355 4.906 4.550 0.001 0.000 0.334 60 Y C -0.475 175.477 175.900 0.086 0.000 1.199 60 Y CA -0.580 57.578 58.100 0.097 0.000 1.425 60 Y CB 0.469 38.962 38.460 0.054 0.000 1.291 60 Y HN 0.201 nan 8.280 nan 0.000 0.562 61 D N 7.926 127.962 120.400 -0.608 0.000 2.476 61 D HA 0.245 4.886 4.640 0.001 0.000 0.251 61 D C -2.177 173.639 176.300 -0.806 0.000 1.291 61 D CA -2.216 51.477 54.000 -0.511 0.000 0.939 61 D CB 1.937 42.609 40.800 -0.214 0.000 1.221 61 D HN 0.369 nan 8.370 nan 0.000 0.567 62 P HA -0.071 nan 4.420 nan 0.000 0.228 62 P C 0.463 177.690 177.300 -0.122 0.000 1.151 62 P CA 0.634 63.536 63.100 -0.331 0.000 0.770 62 P CB 0.506 32.216 31.700 0.017 0.000 0.786 63 K N -0.833 119.493 120.400 -0.124 0.000 2.373 63 K HA 0.118 4.438 4.320 0.001 0.000 0.202 63 K C 0.024 176.601 176.600 -0.039 0.000 1.025 63 K CA -0.045 56.211 56.287 -0.050 0.000 1.115 63 K CB 0.462 32.942 32.500 -0.034 0.000 0.858 63 K HN -0.028 nan 8.250 nan 0.000 0.525 64 D N 0.984 121.347 120.400 -0.063 0.000 2.479 64 D HA 0.096 4.736 4.640 0.001 0.000 0.246 64 D C -0.167 176.146 176.300 0.021 0.000 1.336 64 D CA -0.159 53.833 54.000 -0.013 0.000 0.967 64 D CB 1.101 41.893 40.800 -0.014 0.000 1.275 64 D HN -0.042 nan 8.370 nan 0.000 0.577 65 E N 1.601 121.836 120.200 0.057 0.000 2.479 65 E HA 0.101 4.451 4.350 0.001 0.000 0.193 65 E C 0.127 176.798 176.600 0.119 0.000 1.049 65 E CA -0.073 56.386 56.400 0.098 0.000 0.870 65 E CB 0.581 30.339 29.700 0.097 0.000 0.944 65 E HN 0.200 nan 8.360 nan 0.000 0.492 66 R N 1.483 122.055 120.500 0.120 0.000 2.446 66 R HA -0.033 4.307 4.340 0.001 0.000 0.314 66 R C 1.672 178.096 176.300 0.206 0.000 1.003 66 R CA -0.225 55.966 56.100 0.153 0.000 1.018 66 R CB 0.507 30.897 30.300 0.150 0.000 0.945 66 R HN 0.055 nan 8.270 nan 0.000 0.419 67 V N 2.332 122.368 119.914 0.203 0.000 2.490 67 V HA -0.209 3.912 4.120 0.001 0.000 0.250 67 V C 1.739 178.004 176.094 0.286 0.000 1.061 67 V CA 1.200 63.627 62.300 0.212 0.000 1.064 67 V CB -0.751 31.168 31.823 0.161 0.000 0.670 67 V HN 0.882 nan 8.190 nan 0.000 0.461 68 W N 1.594 122.977 121.300 0.138 0.000 2.388 68 W HA -0.085 4.576 4.660 0.001 0.000 0.294 68 W C 2.452 179.090 176.519 0.199 0.000 1.212 68 W CA 2.426 59.871 57.345 0.166 0.000 1.271 68 W CB -0.319 29.203 29.460 0.105 0.000 1.126 68 W HN 0.419 nan 8.180 nan 0.000 0.535 69 A N 0.099 123.145 122.820 0.376 0.000 1.930 69 A HA -0.214 4.107 4.320 0.001 0.000 0.217 69 A C 1.881 179.512 177.584 0.078 0.000 1.175 69 A CA 1.473 53.637 52.037 0.212 0.000 0.627 69 A CB -1.504 17.594 19.000 0.163 0.000 0.815 69 A HN 0.356 nan 8.150 nan 0.000 0.443 70 F N 0.586 120.535 119.950 -0.001 0.000 2.102 70 F HA -0.231 4.296 4.527 0.001 0.000 0.298 70 F C 2.426 178.137 175.800 -0.148 0.000 1.105 70 F CA 2.267 60.230 58.000 -0.061 0.000 1.239 70 F CB -0.409 38.583 39.000 -0.013 0.000 0.991 70 F HN 0.581 nan 8.300 nan 0.000 0.474 71 H N 0.223 119.266 119.070 -0.045 0.000 2.319 71 H HA -0.175 4.381 4.556 0.001 0.000 0.299 71 H C 2.043 177.151 175.328 -0.366 0.000 1.092 71 H CA 1.671 57.551 56.048 -0.279 0.000 1.302 71 H CB -0.509 28.975 29.762 -0.463 0.000 1.373 71 H HN 0.365 nan 8.280 nan 0.000 0.497 72 A N 1.664 123.988 122.820 -0.828 0.000 1.902 72 A HA -0.127 4.194 4.320 0.001 0.000 0.217 72 A C 2.691 180.024 177.584 -0.419 0.000 1.181 72 A CA 1.305 52.923 52.037 -0.699 0.000 0.623 72 A CB -0.515 18.322 19.000 -0.272 0.000 0.818 72 A HN 0.466 nan 8.150 nan 0.000 0.443 73 R N -0.617 119.671 120.500 -0.354 0.000 2.075 73 R HA -0.054 4.286 4.340 0.001 0.000 0.232 73 R C 2.496 178.590 176.300 -0.343 0.000 1.126 73 R CA 1.149 57.075 56.100 -0.291 0.000 0.963 73 R CB -0.442 29.677 30.300 -0.302 0.000 0.858 73 R HN 0.515 nan 8.270 nan 0.000 0.435 74 A N 1.610 124.107 122.820 -0.539 0.000 1.902 74 A HA -0.211 4.110 4.320 0.001 0.000 0.217 74 A C 2.088 179.454 177.584 -0.363 0.000 1.181 74 A CA 1.510 53.231 52.037 -0.527 0.000 0.623 74 A CB -0.372 18.223 19.000 -0.675 0.000 0.818 74 A HN 0.230 nan 8.150 nan 0.000 0.443 75 K N -1.816 118.357 120.400 -0.377 0.000 2.032 75 K HA -0.231 4.089 4.320 0.001 0.000 0.209 75 K C 1.937 178.439 176.600 -0.163 0.000 1.048 75 K CA 1.908 58.026 56.287 -0.282 0.000 0.927 75 K CB -0.424 31.855 32.500 -0.369 0.000 0.712 75 K HN 0.473 nan 8.250 nan 0.000 0.441 76 Y N 1.397 121.542 120.300 -0.259 0.000 2.224 76 Y HA -0.169 4.381 4.550 0.001 0.000 0.289 76 Y C 1.738 177.548 175.900 -0.150 0.000 1.146 76 Y CA 1.426 59.419 58.100 -0.178 0.000 1.182 76 Y CB -0.120 38.240 38.460 -0.168 0.000 0.983 76 Y HN 0.039 nan 8.280 nan 0.000 0.524 77 L N -0.873 120.251 121.223 -0.165 0.000 2.046 77 L HA -0.262 4.078 4.340 0.001 0.000 0.208 77 L C 2.391 179.154 176.870 -0.178 0.000 1.077 77 L CA 1.267 55.991 54.840 -0.193 0.000 0.747 77 L CB -0.617 41.330 42.059 -0.187 0.000 0.896 77 L HN 0.252 nan 8.230 nan 0.000 0.432 78 L N -0.558 120.564 121.223 -0.167 0.000 2.083 78 L HA -0.204 4.136 4.340 0.001 0.000 0.209 78 L C 2.316 179.103 176.870 -0.138 0.000 1.083 78 L CA 1.222 55.991 54.840 -0.119 0.000 0.752 78 L CB -0.451 41.529 42.059 -0.131 0.000 0.899 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 E N -0.211 119.876 120.200 -0.189 0.000 2.409 79 E HA -0.107 4.243 4.350 0.001 0.000 0.198 79 E C 1.955 178.419 176.600 -0.226 0.000 1.024 79 E CA 0.653 56.944 56.400 -0.182 0.000 0.861 79 E CB -0.103 29.486 29.700 -0.184 0.000 0.788 79 E HN 0.530 nan 8.360 nan 0.000 0.521 80 G N 0.583 109.215 108.800 -0.280 0.000 3.042 80 G HA2 0.065 4.025 3.960 0.001 0.000 0.212 80 G HA3 0.065 4.025 3.960 0.001 0.000 0.212 80 G C 0.460 175.266 174.900 -0.157 0.000 1.166 80 G CA -0.307 44.643 45.100 -0.251 0.000 0.767 80 G HN 0.028 nan 8.290 nan 0.000 0.546 81 L N 1.589 122.733 121.223 -0.132 0.000 2.283 81 L HA 0.301 4.642 4.340 0.001 0.000 0.287 81 L C 1.553 178.370 176.870 -0.088 0.000 1.073 81 L CA -0.988 53.779 54.840 -0.121 0.000 0.822 81 L CB 1.147 43.127 42.059 -0.131 0.000 1.186 81 L HN 0.041 nan 8.230 nan 0.000 0.436 82 R N 3.123 123.573 120.500 -0.084 0.000 2.096 82 R HA -0.138 4.203 4.340 0.001 0.000 0.240 82 R C -0.548 175.730 176.300 -0.037 0.000 1.139 82 R CA 1.479 57.544 56.100 -0.059 0.000 0.952 82 R CB -1.523 28.742 30.300 -0.059 0.000 0.854 82 R HN 0.571 nan 8.270 nan 0.000 0.436 83 P HA 0.019 nan 4.420 nan 0.000 0.242 83 P C -0.115 177.197 177.300 0.021 0.000 1.197 83 P CA 0.242 63.335 63.100 -0.012 0.000 0.765 83 P CB 0.099 31.780 31.700 -0.032 0.000 0.936 84 L N -0.167 121.061 121.223 0.009 0.000 2.309 84 L HA 0.385 4.725 4.340 0.001 0.000 0.282 84 L C -0.668 176.277 176.870 0.125 0.000 1.036 84 L CA -0.782 54.079 54.840 0.034 0.000 0.806 84 L CB 0.687 42.731 42.059 -0.025 0.000 1.220 84 L HN -0.019 nan 8.230 nan 0.000 0.429 85 H N 5.594 124.684 119.070 0.033 0.000 2.685 85 H HA 0.385 4.941 4.556 0.001 0.000 0.307 85 H C -1.456 173.944 175.328 0.119 0.000 1.017 85 H CA -1.042 55.071 56.048 0.108 0.000 1.237 85 H CB 1.479 31.384 29.762 0.239 0.000 1.409 85 H HN 0.621 nan 8.280 nan 0.000 0.488 86 L N 7.838 129.069 121.223 0.013 0.000 2.264 86 L HA 0.359 4.699 4.340 0.001 0.000 0.289 86 L C -1.547 175.227 176.870 -0.160 0.000 1.044 86 L CA -0.218 54.537 54.840 -0.142 0.000 0.807 86 L CB -0.178 41.817 42.059 -0.107 0.000 1.192 86 L HN 0.507 nan 8.230 nan 0.000 0.425 87 F N 2.469 122.199 119.950 -0.367 0.000 2.626 87 F HA 0.589 5.116 4.527 0.001 0.000 0.311 87 F C -0.828 174.862 175.800 -0.183 0.000 1.088 87 F CA -0.962 56.858 58.000 -0.300 0.000 0.949 87 F CB 1.125 39.870 39.000 -0.425 0.000 1.322 87 F HN 0.492 nan 8.300 nan 0.000 0.461 88 Q N 2.252 122.065 119.800 0.022 0.000 2.256 88 Q HA 0.749 5.089 4.340 0.001 0.000 0.254 88 Q C -1.296 174.730 176.000 0.043 0.000 0.916 88 Q CA -0.296 55.473 55.803 -0.057 0.000 0.932 88 Q CB 1.495 30.223 28.738 -0.017 0.000 1.207 88 Q HN 1.210 nan 8.270 nan 0.000 0.426 89 A N 2.851 125.628 122.820 -0.072 0.000 2.590 89 A HA 0.497 4.817 4.320 0.001 0.000 0.294 89 A C -1.243 176.273 177.584 -0.113 0.000 1.046 89 A CA -0.600 51.437 52.037 0.000 0.000 0.684 89 A CB 1.227 20.319 19.000 0.155 0.000 1.279 89 A HN 0.558 nan 8.150 nan 0.000 0.415 90 T N 2.222 116.715 114.554 -0.102 0.000 2.801 90 T HA 0.592 4.943 4.350 0.001 0.000 0.306 90 T C 0.376 175.031 174.700 -0.074 0.000 1.020 90 T CA 0.462 62.430 62.100 -0.220 0.000 0.948 90 T CB 0.932 69.493 68.868 -0.512 0.000 0.962 90 T HN 1.518 nan 8.240 nan 0.000 0.465 91 A N 2.947 125.727 122.820 -0.066 0.000 2.488 91 A HA 0.436 4.756 4.320 0.001 0.000 0.249 91 A C 1.420 179.036 177.584 0.053 0.000 1.083 91 A CA -0.162 51.883 52.037 0.013 0.000 0.768 91 A CB -0.024 18.979 19.000 0.005 0.000 1.017 91 A HN 0.897 nan 8.150 nan 0.000 0.496 92 T N -0.371 114.245 114.554 0.103 0.000 3.003 92 T HA 0.546 4.897 4.350 0.001 0.000 0.261 92 T C 0.622 175.398 174.700 0.127 0.000 1.003 92 T CA 0.492 62.678 62.100 0.145 0.000 0.917 92 T CB 0.165 69.155 68.868 0.203 0.000 1.084 92 T HN 1.877 nan 8.240 nan 0.000 0.522 93 G N 0.709 109.576 108.800 0.112 0.000 2.356 93 G HA2 0.500 4.460 3.960 0.001 0.000 0.294 93 G HA3 0.500 4.460 3.960 0.001 0.000 0.294 93 G C -2.060 172.909 174.900 0.114 0.000 1.423 93 G CA -1.151 44.019 45.100 0.117 0.000 0.806 93 G HN 0.309 nan 8.290 nan 0.000 0.527 94 L N 0.612 121.911 121.223 0.128 0.000 2.292 94 L HA 0.479 4.819 4.340 0.001 0.000 0.284 94 L C 0.129 177.067 176.870 0.113 0.000 1.065 94 L CA -0.695 54.221 54.840 0.127 0.000 0.806 94 L CB 1.360 43.512 42.059 0.155 0.000 1.175 94 L HN 0.277 nan 8.230 nan 0.000 0.431 95 L N 5.129 126.414 121.223 0.104 0.000 2.313 95 L HA 0.408 4.749 4.340 0.001 0.000 0.282 95 L C -0.326 176.598 176.870 0.090 0.000 1.092 95 L CA -0.107 54.787 54.840 0.090 0.000 0.831 95 L CB 0.713 42.823 42.059 0.085 0.000 1.159 95 L HN 0.451 nan 8.230 nan 0.000 0.442 96 L N 4.056 125.328 121.223 0.082 0.000 2.354 96 L HA 0.514 4.855 4.340 0.001 0.000 0.269 96 L C -0.352 176.555 176.870 0.061 0.000 1.005 96 L CA -0.660 54.227 54.840 0.078 0.000 0.819 96 L CB 2.147 44.255 42.059 0.083 0.000 1.311 96 L HN 0.554 nan 8.230 nan 0.000 0.423 97 E N 1.959 122.193 120.200 0.056 0.000 2.437 97 E HA 0.440 4.790 4.350 0.001 0.000 0.238 97 E C 0.304 176.929 176.600 0.042 0.000 0.969 97 E CA -0.115 56.312 56.400 0.045 0.000 0.759 97 E CB 1.704 31.430 29.700 0.043 0.000 1.283 97 E HN 0.851 nan 8.360 nan 0.000 0.416 98 G N 4.202 113.024 108.800 0.038 0.000 2.536 98 G HA2 -0.383 3.577 3.960 0.001 0.000 0.280 98 G HA3 -0.383 3.577 3.960 0.001 0.000 0.280 98 G C 0.541 175.463 174.900 0.037 0.000 1.152 98 G CA 0.412 45.532 45.100 0.032 0.000 0.970 98 G HN 0.619 nan 8.290 nan 0.000 0.549 99 N N 1.066 119.785 118.700 0.031 0.000 2.268 99 N HA 0.077 4.818 4.740 0.001 0.000 0.204 99 N C 0.739 176.275 175.510 0.044 0.000 1.124 99 N CA 0.735 53.805 53.050 0.032 0.000 0.838 99 N CB 0.245 38.741 38.487 0.015 0.000 0.994 99 N HN 0.862 nan 8.380 nan 0.000 0.489 100 R N 0.558 121.088 120.500 0.050 0.000 2.338 100 R HA 0.409 4.749 4.340 0.001 0.000 0.317 100 R C -1.136 175.210 176.300 0.076 0.000 0.968 100 R CA -0.562 55.574 56.100 0.059 0.000 0.849 100 R CB 1.245 31.577 30.300 0.054 0.000 1.128 100 R HN -0.137 nan 8.270 nan 0.000 0.448 101 V N 6.360 126.327 119.914 0.089 0.000 2.455 101 V HA 0.057 4.177 4.120 0.001 0.000 0.273 101 V C 1.027 177.183 176.094 0.104 0.000 1.045 101 V CA -0.095 62.267 62.300 0.104 0.000 0.976 101 V CB 1.284 33.177 31.823 0.117 0.000 0.993 101 V HN 0.796 nan 8.190 nan 0.000 0.475 102 V N 1.821 121.795 119.914 0.099 0.000 3.528 102 V HA 0.834 4.954 4.120 0.001 0.000 0.294 102 V C 0.654 176.814 176.094 0.110 0.000 1.404 102 V CA 0.747 63.106 62.300 0.098 0.000 1.065 102 V CB -0.133 31.737 31.823 0.078 0.000 0.904 102 V HN 1.067 nan 8.190 nan 0.000 0.435 103 G N 0.089 108.958 108.800 0.116 0.000 2.344 103 G HA2 0.493 4.454 3.960 0.001 0.000 0.282 103 G HA3 0.493 4.454 3.960 0.001 0.000 0.282 103 G C -1.288 173.683 174.900 0.118 0.000 1.281 103 G CA 0.223 45.399 45.100 0.127 0.000 0.877 103 G HN 1.289 nan 8.290 nan 0.000 0.494 104 V N -2.533 117.453 119.914 0.119 0.000 3.007 104 V HA 0.883 5.003 4.120 0.001 0.000 0.311 104 V C -0.206 175.950 176.094 0.102 0.000 1.120 104 V CA -1.287 61.078 62.300 0.107 0.000 0.980 104 V CB 1.814 33.696 31.823 0.097 0.000 1.033 104 V HN 0.957 nan 8.190 nan 0.000 0.429 105 R N 1.320 121.875 120.500 0.092 0.000 2.500 105 R HA 0.721 5.062 4.340 0.001 0.000 0.275 105 R C -0.033 176.321 176.300 0.090 0.000 1.051 105 R CA 0.088 56.237 56.100 0.081 0.000 1.088 105 R CB 1.639 31.982 30.300 0.071 0.000 1.063 105 R HN 1.054 nan 8.270 nan 0.000 0.511 106 T N -2.792 111.814 114.554 0.086 0.000 2.907 106 T HA 0.156 4.507 4.350 0.001 0.000 0.292 106 T C 0.425 175.199 174.700 0.124 0.000 1.043 106 T CA -0.934 61.231 62.100 0.108 0.000 1.003 106 T CB 1.284 70.221 68.868 0.116 0.000 1.084 106 T HN 0.800 nan 8.240 nan 0.000 0.483 107 W N 1.530 122.825 121.300 -0.008 0.000 2.358 107 W HA -0.019 4.642 4.660 0.001 0.000 0.303 107 W C 1.724 178.262 176.519 0.032 0.000 1.208 107 W CA 1.525 58.884 57.345 0.023 0.000 1.274 107 W CB -0.103 29.364 29.460 0.012 0.000 1.138 107 W HN 0.889 nan 8.180 nan 0.000 0.515 108 E N -0.773 119.585 120.200 0.263 0.000 2.338 108 E HA 0.079 4.429 4.350 0.001 0.000 0.197 108 E C 1.873 178.475 176.600 0.002 0.000 1.007 108 E CA 1.564 58.059 56.400 0.159 0.000 0.849 108 E CB -0.482 29.330 29.700 0.186 0.000 0.774 108 E HN 0.377 nan 8.360 nan 0.000 0.506 109 G N -0.468 108.321 108.800 -0.017 0.000 2.905 109 G HA2 -0.177 3.784 3.960 0.001 0.000 0.199 109 G HA3 -0.177 3.784 3.960 0.001 0.000 0.199 109 G C -1.973 172.928 174.900 0.003 0.000 1.370 109 G CA -0.476 44.602 45.100 -0.038 0.000 0.966 109 G HN 0.192 nan 8.290 nan 0.000 0.522 110 P HA 0.351 nan 4.420 nan 0.000 0.271 110 P C -2.259 175.074 177.300 0.055 0.000 1.226 110 P CA -0.700 62.419 63.100 0.031 0.000 0.765 110 P CB 1.041 32.757 31.700 0.027 0.000 0.835 111 P HA 0.275 nan 4.420 nan 0.000 0.276 111 P C -1.218 176.141 177.300 0.097 0.000 1.244 111 P CA -0.363 62.781 63.100 0.074 0.000 0.801 111 P CB 1.055 32.789 31.700 0.057 0.000 1.006 112 A N 2.848 125.757 122.820 0.148 0.000 2.343 112 A HA 0.653 4.974 4.320 0.001 0.000 0.316 112 A C -0.140 177.567 177.584 0.206 0.000 1.104 112 A CA -0.754 51.416 52.037 0.221 0.000 0.768 112 A CB 1.079 20.300 19.000 0.367 0.000 1.213 112 A HN 0.482 nan 8.150 nan 0.000 0.456 113 R N 0.592 121.222 120.500 0.217 0.000 2.803 113 R HA 0.766 5.106 4.340 0.001 0.000 0.276 113 R C -0.095 176.359 176.300 0.257 0.000 0.978 113 R CA -0.478 55.731 56.100 0.181 0.000 0.939 113 R CB 2.558 32.916 30.300 0.096 0.000 1.179 113 R HN 0.944 nan 8.270 nan 0.000 0.472 114 G N 0.109 109.029 108.800 0.200 0.000 2.742 114 G HA2 0.173 4.133 3.960 0.001 0.000 0.296 114 G HA3 0.173 4.133 3.960 0.001 0.000 0.296 114 G C -0.272 174.718 174.900 0.150 0.000 1.436 114 G CA -0.578 44.648 45.100 0.210 0.000 0.928 114 G HN 0.637 nan 8.290 nan 0.000 0.520 115 E N -0.192 120.088 120.200 0.133 0.000 2.110 115 E HA -0.048 4.302 4.350 0.001 0.000 0.193 115 E C 0.382 177.065 176.600 0.139 0.000 0.988 115 E CA 0.946 57.413 56.400 0.112 0.000 0.804 115 E CB 0.109 29.862 29.700 0.088 0.000 0.745 115 E HN 0.305 nan 8.360 nan 0.000 0.458 116 K N 0.495 120.985 120.400 0.150 0.000 2.427 116 K HA 0.426 4.747 4.320 0.001 0.000 0.252 116 K C -1.389 175.330 176.600 0.197 0.000 0.931 116 K CA -0.532 55.885 56.287 0.216 0.000 0.793 116 K CB 3.092 35.683 32.500 0.151 0.000 1.211 116 K HN -0.206 nan 8.250 nan 0.000 0.426 117 V N 3.030 123.100 119.914 0.260 0.000 2.448 117 V HA 0.352 4.472 4.120 0.001 0.000 0.295 117 V C -0.523 175.717 176.094 0.243 0.000 1.025 117 V CA -0.904 61.516 62.300 0.199 0.000 0.859 117 V CB 1.725 33.645 31.823 0.162 0.000 0.988 117 V HN 0.456 nan 8.190 nan 0.000 0.431 118 V N 6.345 126.355 119.914 0.161 0.000 2.417 118 V HA 0.471 4.592 4.120 0.001 0.000 0.291 118 V C -0.198 175.965 176.094 0.116 0.000 1.024 118 V CA -0.548 61.850 62.300 0.164 0.000 0.861 118 V CB 1.779 33.652 31.823 0.083 0.000 0.985 118 V HN 0.633 nan 8.190 nan 0.000 0.436 119 L N 4.442 125.748 121.223 0.139 0.000 2.257 119 L HA 0.717 5.058 4.340 0.001 0.000 0.290 119 L C 0.460 177.415 176.870 0.142 0.000 1.044 119 L CA -0.291 54.629 54.840 0.135 0.000 0.810 119 L CB 1.446 43.618 42.059 0.188 0.000 1.193 119 L HN 0.766 nan 8.230 nan 0.000 0.425 120 A N 3.231 126.109 122.820 0.096 0.000 3.129 120 A HA 0.355 4.675 4.320 0.001 0.000 0.282 120 A C 0.635 178.261 177.584 0.070 0.000 0.948 120 A CA -0.307 51.785 52.037 0.092 0.000 1.027 120 A CB 0.244 19.281 19.000 0.060 0.000 1.123 120 A HN 0.573 nan 8.150 nan 0.000 0.485 121 V N -2.379 117.594 119.914 0.098 0.000 3.620 121 V HA 0.453 4.574 4.120 0.001 0.000 0.286 121 V C 1.349 177.554 176.094 0.185 0.000 1.288 121 V CA 0.525 62.875 62.300 0.082 0.000 1.178 121 V CB -1.612 30.264 31.823 0.088 0.000 0.986 121 V HN 1.560 nan 8.190 nan 0.000 0.431 122 G N 2.161 111.061 108.800 0.167 0.000 2.634 122 G HA2 -0.391 3.570 3.960 0.001 0.000 0.309 122 G HA3 -0.391 3.570 3.960 0.001 0.000 0.309 122 G C 0.809 175.715 174.900 0.009 0.000 1.265 122 G CA 1.220 46.411 45.100 0.152 0.000 0.998 122 G HN 1.626 nan 8.290 nan 0.000 0.551 123 S N -0.315 115.321 115.700 -0.107 0.000 2.618 123 S HA 0.514 4.985 4.470 0.001 0.000 0.242 123 S C 0.982 175.419 174.600 -0.272 0.000 0.972 123 S CA 0.514 58.411 58.200 -0.504 0.000 1.004 123 S CB -0.110 62.667 63.200 -0.705 0.000 0.778 123 S HN 0.487 nan 8.310 nan 0.000 0.459 124 F N 1.171 121.095 119.950 -0.044 0.000 2.693 124 F HA 0.445 4.973 4.527 0.001 0.000 0.303 124 F C 0.497 176.285 175.800 -0.019 0.000 1.097 124 F CA -0.403 57.590 58.000 -0.011 0.000 1.330 124 F CB 0.193 39.186 39.000 -0.011 0.000 1.067 124 F HN 0.186 nan 8.300 nan 0.000 0.565 125 L N 0.340 121.613 121.223 0.083 0.000 2.257 125 L HA 0.435 4.776 4.340 0.001 0.000 0.290 125 L C 1.099 177.923 176.870 -0.077 0.000 1.044 125 L CA -0.482 54.329 54.840 -0.049 0.000 0.810 125 L CB 0.832 42.778 42.059 -0.189 0.000 1.193 125 L HN 0.299 nan 8.230 nan 0.000 0.425 126 G N 2.762 111.507 108.800 -0.091 0.000 2.249 126 G HA2 -0.262 3.699 3.960 0.001 0.000 0.273 126 G HA3 -0.262 3.699 3.960 0.001 0.000 0.273 126 G C 0.433 175.307 174.900 -0.044 0.000 1.036 126 G CA 0.218 45.266 45.100 -0.087 0.000 0.824 126 G HN 0.885 nan 8.290 nan 0.000 0.504 127 A N -0.112 122.683 122.820 -0.041 0.000 2.477 127 A HA 0.684 5.004 4.320 0.001 0.000 0.246 127 A C 0.831 178.344 177.584 -0.118 0.000 1.078 127 A CA 0.253 52.252 52.037 -0.063 0.000 0.770 127 A CB 0.322 19.231 19.000 -0.152 0.000 1.011 127 A HN 0.623 nan 8.150 nan 0.000 0.494 128 R N 1.956 122.366 120.500 -0.150 0.000 2.500 128 R HA 0.418 4.759 4.340 0.001 0.000 0.299 128 R C -1.487 174.498 176.300 -0.525 0.000 1.038 128 R CA -0.451 55.431 56.100 -0.364 0.000 0.903 128 R CB 1.737 31.821 30.300 -0.360 0.000 1.177 128 R HN 0.701 nan 8.270 nan 0.000 0.455 129 L N 4.113 125.033 121.223 -0.506 0.000 2.265 129 L HA 0.498 4.838 4.340 0.001 0.000 0.289 129 L C -1.244 175.349 176.870 -0.461 0.000 1.033 129 L CA -0.624 54.009 54.840 -0.345 0.000 0.814 129 L CB 0.484 42.398 42.059 -0.242 0.000 1.203 129 L HN 0.489 nan 8.230 nan 0.000 0.423 130 F N 6.601 126.587 119.950 0.060 0.000 2.334 130 F HA 0.383 4.910 4.527 0.001 0.000 0.367 130 F C -0.215 175.636 175.800 0.086 0.000 1.115 130 F CA -0.558 57.473 58.000 0.050 0.000 1.116 130 F CB 1.226 40.254 39.000 0.046 0.000 1.230 130 F HN 0.255 nan 8.300 nan 0.000 0.484 131 L N 4.297 125.613 121.223 0.155 0.000 2.401 131 L HA 0.765 5.106 4.340 0.001 0.000 0.263 131 L C 0.255 177.182 176.870 0.095 0.000 1.004 131 L CA 0.067 54.983 54.840 0.127 0.000 0.881 131 L CB 0.486 42.555 42.059 0.016 0.000 1.219 131 L HN 0.760 nan 8.230 nan 0.000 0.441 132 G N 3.958 112.823 108.800 0.108 0.000 2.543 132 G HA2 -0.290 3.671 3.960 0.001 0.000 0.286 132 G HA3 -0.290 3.671 3.960 0.001 0.000 0.286 132 G C 0.625 175.569 174.900 0.073 0.000 1.153 132 G CA 0.140 45.285 45.100 0.074 0.000 0.968 132 G HN 1.405 nan 8.290 nan 0.000 0.544 133 G N -0.275 108.556 108.800 0.052 0.000 3.523 133 G HA2 0.565 4.525 3.960 0.001 0.000 0.270 133 G HA3 0.565 4.525 3.960 0.001 0.000 0.270 133 G C -0.101 174.826 174.900 0.045 0.000 1.134 133 G CA 1.255 46.384 45.100 0.048 0.000 0.825 133 G HN 1.524 nan 8.290 nan 0.000 0.534 134 V N -0.100 119.842 119.914 0.046 0.000 2.962 134 V HA 0.725 4.846 4.120 0.001 0.000 0.313 134 V C -1.231 174.864 176.094 0.001 0.000 1.099 134 V CA -0.690 61.619 62.300 0.015 0.000 0.971 134 V CB 2.699 34.513 31.823 -0.016 0.000 1.028 134 V HN -0.099 nan 8.190 nan 0.000 0.430 135 V N 5.346 125.228 119.914 -0.055 0.000 2.409 135 V HA 0.619 4.739 4.120 0.001 0.000 0.290 135 V C -0.588 175.385 176.094 -0.202 0.000 1.017 135 V CA -0.623 61.566 62.300 -0.185 0.000 0.841 135 V CB 1.531 33.260 31.823 -0.156 0.000 1.003 135 V HN 0.887 nan 8.190 nan 0.000 0.426 136 E N 2.540 122.591 120.200 -0.248 0.000 2.212 136 E HA 0.342 4.692 4.350 0.001 0.000 0.270 136 E C -0.350 176.120 176.600 -0.217 0.000 0.956 136 E CA -0.664 55.617 56.400 -0.198 0.000 0.825 136 E CB 2.553 32.148 29.700 -0.175 0.000 1.167 136 E HN 0.743 nan 8.360 nan 0.000 0.400 137 E N 1.199 121.301 120.200 -0.163 0.000 1.856 137 E HA 0.417 4.767 4.350 0.001 0.000 0.263 137 E C -1.400 175.127 176.600 -0.121 0.000 1.137 137 E CA -0.309 56.006 56.400 -0.143 0.000 1.007 137 E CB -0.030 29.599 29.700 -0.118 0.000 1.117 137 E HN 0.463 nan 8.360 nan 0.000 0.438 138 A N 2.126 124.852 122.820 -0.156 0.000 2.520 138 A HA 0.562 4.883 4.320 0.001 0.000 0.298 138 A C 0.554 177.956 177.584 -0.304 0.000 1.051 138 A CA -0.331 51.611 52.037 -0.158 0.000 0.690 138 A CB 1.568 20.483 19.000 -0.141 0.000 1.281 138 A HN 0.527 nan 8.150 nan 0.000 0.402 139 G N -0.045 108.353 108.800 -0.670 0.000 2.712 139 G HA2 0.373 4.334 3.960 0.001 0.000 0.212 139 G HA3 0.373 4.334 3.960 0.001 0.000 0.212 139 G C 0.600 175.152 174.900 -0.580 0.000 1.142 139 G CA 0.813 45.201 45.100 -1.186 0.000 0.789 139 G HN 0.905 nan 8.290 nan 0.000 0.535 140 R N -1.471 118.861 120.500 -0.281 0.000 2.690 140 R HA 0.359 4.700 4.340 0.001 0.000 0.269 140 R C -1.491 174.772 176.300 -0.062 0.000 1.037 140 R CA -0.951 55.163 56.100 0.022 0.000 0.877 140 R CB 0.601 30.788 30.300 -0.189 0.000 1.255 140 R HN -0.000 nan 8.270 nan 0.000 0.467 141 L N 2.757 123.931 121.223 -0.082 0.000 2.640 141 L HA 0.020 4.360 4.340 0.001 0.000 0.280 141 L C 0.051 176.867 176.870 -0.090 0.000 1.229 141 L CA 2.001 56.699 54.840 -0.236 0.000 0.919 141 L CB 0.264 42.227 42.059 -0.160 0.000 1.168 141 L HN 0.878 nan 8.230 nan 0.000 0.496 142 S N 1.841 117.481 115.700 -0.100 0.000 3.261 142 S HA -0.215 4.255 4.470 0.001 0.000 0.287 142 S C 0.145 174.748 174.600 0.005 0.000 1.281 142 S CA 1.366 59.544 58.200 -0.037 0.000 1.053 142 S CB -1.493 61.706 63.200 -0.000 0.000 1.251 142 S HN 0.840 nan 8.310 nan 0.000 0.659 143 E N 0.998 121.213 120.200 0.024 0.000 2.183 143 E HA 0.586 4.936 4.350 0.001 0.000 0.250 143 E C 0.132 176.844 176.600 0.188 0.000 0.901 143 E CA -0.063 56.414 56.400 0.129 0.000 0.741 143 E CB 1.351 31.196 29.700 0.241 0.000 1.182 143 E HN 0.478 nan 8.360 nan 0.000 0.425 144 A N 2.474 125.371 122.820 0.128 0.000 2.466 144 A HA 0.213 4.533 4.320 0.001 0.000 0.238 144 A C 0.264 178.006 177.584 0.263 0.000 1.074 144 A CA -0.041 52.060 52.037 0.107 0.000 0.774 144 A CB 0.770 19.783 19.000 0.022 0.000 1.015 144 A HN 0.424 nan 8.150 nan 0.000 0.498 145 S N 0.428 116.239 115.700 0.185 0.000 2.552 145 S HA 0.570 5.041 4.470 0.001 0.000 0.314 145 S C -1.254 173.449 174.600 0.171 0.000 1.099 145 S CA -0.491 57.880 58.200 0.286 0.000 1.070 145 S CB 0.102 63.412 63.200 0.183 0.000 0.998 145 S HN 0.424 nan 8.310 nan 0.000 0.474 146 Y N 5.427 125.732 120.300 0.008 0.000 2.335 146 Y HA 0.326 4.876 4.550 0.001 0.000 0.331 146 Y C -0.938 174.961 175.900 -0.001 0.000 1.094 146 Y CA -1.677 56.400 58.100 -0.037 0.000 1.253 146 Y CB 0.857 39.274 38.460 -0.071 0.000 1.203 146 Y HN 0.573 nan 8.280 nan 0.000 0.508 147 P HA -0.063 nan 4.420 nan 0.000 0.229 147 P C 0.100 177.454 177.300 0.090 0.000 1.160 147 P CA 1.024 64.160 63.100 0.060 0.000 0.777 147 P CB 0.457 32.167 31.700 0.017 0.000 0.814 148 D N 0.595 121.089 120.400 0.156 0.000 2.106 148 D HA -0.190 4.451 4.640 0.001 0.000 0.191 148 D C 1.980 178.355 176.300 0.125 0.000 0.997 148 D CA 0.922 55.020 54.000 0.163 0.000 0.834 148 D CB -0.915 40.032 40.800 0.245 0.000 0.956 148 D HN 0.071 nan 8.370 nan 0.000 0.448 149 L N 0.320 121.611 121.223 0.114 0.000 2.017 149 L HA -0.082 4.259 4.340 0.001 0.000 0.208 149 L C 1.961 178.869 176.870 0.063 0.000 1.073 149 L CA 1.365 56.260 54.840 0.092 0.000 0.745 149 L CB -0.735 41.370 42.059 0.077 0.000 0.894 149 L HN 0.107 nan 8.230 nan 0.000 0.432 150 L N -0.355 120.868 121.223 -0.001 0.000 2.046 150 L HA -0.196 4.145 4.340 0.001 0.000 0.208 150 L C 2.457 179.317 176.870 -0.017 0.000 1.077 150 L CA 2.102 56.877 54.840 -0.109 0.000 0.747 150 L CB -0.887 41.047 42.059 -0.208 0.000 0.896 150 L HN 0.455 nan 8.230 nan 0.000 0.432 151 E N -0.171 120.047 120.200 0.030 0.000 2.077 151 E HA -0.277 4.074 4.350 0.001 0.000 0.193 151 E C 1.905 178.575 176.600 0.118 0.000 0.989 151 E CA 1.804 58.245 56.400 0.068 0.000 0.800 151 E CB -0.428 29.314 29.700 0.070 0.000 0.746 151 E HN 0.659 nan 8.360 nan 0.000 0.452 152 D N -0.819 119.660 120.400 0.132 0.000 2.097 152 D HA -0.097 4.543 4.640 0.001 0.000 0.197 152 D C 1.990 178.435 176.300 0.242 0.000 0.984 152 D CA 1.255 55.354 54.000 0.165 0.000 0.826 152 D CB -0.100 40.791 40.800 0.153 0.000 0.973 152 D HN 0.249 nan 8.370 nan 0.000 0.460 153 L N -0.077 121.312 121.223 0.276 0.000 2.046 153 L HA -0.149 4.191 4.340 0.001 0.000 0.208 153 L C 2.546 179.765 176.870 0.583 0.000 1.077 153 L CA 1.002 56.122 54.840 0.466 0.000 0.747 153 L CB -0.414 41.903 42.059 0.431 0.000 0.896 153 L HN 0.025 nan 8.230 nan 0.000 0.432 154 S N -0.431 115.520 115.700 0.418 0.000 2.368 154 S HA -0.138 4.332 4.470 0.001 0.000 0.225 154 S C 2.027 176.781 174.600 0.257 0.000 1.030 154 S CA 1.064 59.486 58.200 0.370 0.000 0.999 154 S CB -0.226 63.104 63.200 0.218 0.000 0.844 154 S HN 0.360 nan 8.310 nan 0.000 0.459 155 R N 0.756 121.380 120.500 0.207 0.000 2.120 155 R HA 0.042 4.382 4.340 0.001 0.000 0.234 155 R C 1.895 178.284 176.300 0.148 0.000 1.123 155 R CA 0.918 57.108 56.100 0.151 0.000 0.975 155 R CB -0.458 29.919 30.300 0.128 0.000 0.866 155 R HN 0.377 nan 8.270 nan 0.000 0.446 156 L N -0.748 120.601 121.223 0.210 0.000 2.478 156 L HA 0.060 4.401 4.340 0.001 0.000 0.223 156 L C 1.339 178.229 176.870 0.034 0.000 1.140 156 L CA 0.769 55.705 54.840 0.159 0.000 0.842 156 L CB 0.041 42.274 42.059 0.291 0.000 0.953 156 L HN 0.526 nan 8.230 nan 0.000 0.452 157 G N -1.092 107.759 108.800 0.085 0.000 2.184 157 G HA2 -0.249 3.711 3.960 0.001 0.000 0.206 157 G HA3 -0.249 3.711 3.960 0.001 0.000 0.206 157 G C 0.152 175.027 174.900 -0.042 0.000 0.995 157 G CA -0.681 44.410 45.100 -0.015 0.000 0.651 157 G HN 0.098 nan 8.290 nan 0.000 0.511 158 F N 2.343 122.355 119.950 0.104 0.000 2.572 158 F HA 0.497 5.025 4.527 0.001 0.000 0.370 158 F C 1.334 177.053 175.800 -0.134 0.000 1.103 158 F CA 0.081 58.081 58.000 0.000 0.000 1.286 158 F CB 0.571 39.623 39.000 0.086 0.000 1.105 158 F HN -0.078 nan 8.300 nan 0.000 0.583 159 R N 3.297 123.751 120.500 -0.077 0.000 2.540 159 R HA 0.575 4.915 4.340 0.001 0.000 0.287 159 R C -1.190 174.908 176.300 -0.336 0.000 0.980 159 R CA -0.835 55.216 56.100 -0.082 0.000 0.966 159 R CB 1.082 31.347 30.300 -0.059 0.000 1.106 159 R HN 0.475 nan 8.270 nan 0.000 0.480 160 F N -0.185 119.875 119.950 0.182 0.000 2.620 160 F HA 0.543 5.070 4.527 0.000 0.000 0.320 160 F C 0.085 175.947 175.800 0.104 0.000 1.069 160 F CA -1.102 56.967 58.000 0.115 0.000 0.953 160 F CB 1.794 40.791 39.000 -0.004 0.000 1.322 160 F HN 0.190 nan 8.300 nan 0.000 0.479 161 V N -1.755 118.298 119.914 0.231 0.000 2.823 161 V HA 0.621 4.741 4.120 0.001 0.000 0.312 161 V C -0.766 175.328 176.094 -0.000 0.000 1.072 161 V CA -0.970 61.384 62.300 0.089 0.000 0.937 161 V CB 1.778 33.596 31.823 -0.009 0.000 1.013 161 V HN 0.779 nan 8.190 nan 0.000 0.430 162 E N 3.161 123.331 120.200 -0.050 0.000 2.283 162 E HA 0.572 4.922 4.350 0.001 0.000 0.278 162 E C -0.734 175.719 176.600 -0.245 0.000 1.027 162 E CA -0.665 55.650 56.400 -0.142 0.000 0.843 162 E CB 1.155 30.802 29.700 -0.088 0.000 1.062 162 E HN 0.505 nan 8.360 nan 0.000 0.401 163 R N 1.696 121.907 120.500 -0.482 0.000 2.855 163 R HA 0.483 4.823 4.340 0.001 0.000 0.266 163 R C -0.869 175.099 176.300 -0.554 0.000 1.034 163 R CA -0.779 54.973 56.100 -0.579 0.000 0.944 163 R CB 1.884 31.668 30.300 -0.861 0.000 1.219 163 R HN 0.623 nan 8.270 nan 0.000 0.474 164 E N -0.354 119.693 120.200 -0.255 0.000 2.343 164 E HA 0.587 4.938 4.350 0.001 0.000 0.278 164 E C -1.180 175.456 176.600 0.060 0.000 0.910 164 E CA -0.644 55.733 56.400 -0.038 0.000 0.757 164 E CB 2.301 31.977 29.700 -0.041 0.000 1.218 164 E HN 0.727 nan 8.360 nan 0.000 0.435 165 G N 1.982 110.838 108.800 0.094 0.000 2.569 165 G HA2 0.549 4.509 3.960 0.001 0.000 0.300 165 G HA3 0.549 4.509 3.960 0.001 0.000 0.300 165 G C -1.351 173.463 174.900 -0.144 0.000 1.269 165 G CA -0.444 44.616 45.100 -0.067 0.000 0.959 165 G HN 0.490 nan 8.290 nan 0.000 0.478 166 E N -0.498 119.549 120.200 -0.255 0.000 2.356 166 E HA 0.549 4.899 4.350 0.001 0.000 0.275 166 E C -1.672 174.695 176.600 -0.387 0.000 0.904 166 E CA -0.673 55.564 56.400 -0.270 0.000 0.757 166 E CB 2.746 32.348 29.700 -0.163 0.000 1.232 166 E HN 0.286 nan 8.360 nan 0.000 0.442 167 V N 4.902 124.526 119.914 -0.483 0.000 2.448 167 V HA 0.431 4.552 4.120 0.001 0.000 0.295 167 V C -1.969 173.972 176.094 -0.256 0.000 1.025 167 V CA -1.478 60.561 62.300 -0.435 0.000 0.859 167 V CB 1.261 32.670 31.823 -0.691 0.000 0.988 167 V HN 0.679 nan 8.190 nan 0.000 0.431 175 G N -0.080 108.797 108.800 0.128 0.000 2.476 175 G HA2 0.660 4.620 3.960 0.001 0.000 0.286 175 G HA3 0.660 4.620 3.960 0.001 0.000 0.286 175 G C -1.021 174.002 174.900 0.205 0.000 1.177 175 G CA -0.453 44.702 45.100 0.093 0.000 0.870 175 G HN 0.790 nan 8.290 nan 0.000 0.528 176 Y N -1.660 118.674 120.300 0.055 0.000 2.689 176 Y HA 0.774 5.324 4.550 0.001 0.000 0.333 176 Y C -0.706 175.238 175.900 0.072 0.000 1.208 176 Y CA -1.666 56.480 58.100 0.076 0.000 1.055 176 Y CB 1.165 39.674 38.460 0.082 0.000 1.304 176 Y HN 0.562 nan 8.280 nan 0.000 0.455 177 R N 0.926 121.637 120.500 0.352 0.000 2.807 177 R HA 0.832 5.172 4.340 0.001 0.000 0.276 177 R C -1.876 174.662 176.300 0.395 0.000 0.979 177 R CA -1.371 54.880 56.100 0.251 0.000 0.928 177 R CB 2.758 33.183 30.300 0.209 0.000 1.191 177 R HN 0.581 nan 8.270 nan 0.000 0.471 178 V N 2.926 123.001 119.914 0.268 0.000 2.443 178 V HA 0.402 4.522 4.120 0.001 0.000 0.293 178 V C -0.313 175.945 176.094 0.273 0.000 1.021 178 V CA -0.782 61.663 62.300 0.241 0.000 0.848 178 V CB 1.662 33.598 31.823 0.188 0.000 0.998 178 V HN 0.614 nan 8.190 nan 0.000 0.424 179 R N 4.220 124.884 120.500 0.273 0.000 2.312 179 R HA 0.665 5.005 4.340 0.001 0.000 0.311 179 R C -1.027 175.369 176.300 0.160 0.000 1.004 179 R CA -0.373 55.842 56.100 0.192 0.000 0.902 179 R CB 1.527 31.983 30.300 0.259 0.000 1.073 179 R HN 0.804 nan 8.270 nan 0.000 0.457 180 Y N -0.508 119.788 120.300 -0.007 0.000 2.677 180 Y HA 0.603 5.154 4.550 0.001 0.000 0.334 180 Y C -1.477 174.398 175.900 -0.041 0.000 1.154 180 Y CA -1.463 56.610 58.100 -0.045 0.000 1.070 180 Y CB 1.278 39.705 38.460 -0.056 0.000 1.294 180 Y HN 0.241 nan 8.280 nan 0.000 0.475 181 L N 2.285 123.532 121.223 0.040 0.000 2.329 181 L HA 0.897 5.237 4.340 0.001 0.000 0.279 181 L C -0.379 176.568 176.870 0.128 0.000 1.014 181 L CA -1.174 53.641 54.840 -0.041 0.000 0.814 181 L CB 1.808 43.742 42.059 -0.208 0.000 1.257 181 L HN 0.928 nan 8.230 nan 0.000 0.424 182 A N 2.485 125.397 122.820 0.153 0.000 2.355 182 A HA 0.743 5.063 4.320 0.001 0.000 0.324 182 A C -0.829 176.909 177.584 0.257 0.000 1.117 182 A CA -0.520 51.644 52.037 0.212 0.000 0.785 182 A CB 0.746 19.852 19.000 0.177 0.000 1.254 182 A HN 0.461 nan 8.150 nan 0.000 0.453 183 F N 2.184 122.266 119.950 0.221 0.000 2.607 183 F HA 0.049 4.577 4.527 0.001 0.000 0.374 183 F C 1.547 177.357 175.800 0.016 0.000 1.104 183 F CA 1.023 59.015 58.000 -0.015 0.000 1.296 183 F CB 0.312 39.279 39.000 -0.056 0.000 1.085 183 F HN 0.605 nan 8.300 nan 0.000 0.584 184 H N 5.769 124.896 119.070 0.096 0.000 2.897 184 H HA 0.015 4.571 4.556 0.001 0.000 0.347 184 H C -1.694 173.715 175.328 0.135 0.000 1.068 184 H CA -1.285 54.817 56.048 0.091 0.000 1.426 184 H CB 1.217 31.009 29.762 0.049 0.000 1.410 184 H HN 0.326 nan 8.280 nan 0.000 0.597 185 P HA -0.184 nan 4.420 nan 0.000 0.217 185 P C 1.198 178.681 177.300 0.304 0.000 1.148 185 P CA 1.667 64.860 63.100 0.156 0.000 0.828 185 P CB 0.271 31.977 31.700 0.010 0.000 0.783 186 E N -0.001 120.483 120.200 0.473 0.000 2.338 186 E HA -0.188 4.163 4.350 0.001 0.000 0.197 186 E C 1.639 178.350 176.600 0.186 0.000 1.007 186 E CA 1.140 57.702 56.400 0.270 0.000 0.849 186 E CB -0.715 29.090 29.700 0.175 0.000 0.774 186 E HN 0.225 nan 8.360 nan 0.000 0.506 187 E N -0.955 119.392 120.200 0.245 0.000 2.285 187 E HA -0.067 4.283 4.350 0.001 0.000 0.194 187 E C -0.176 176.556 176.600 0.219 0.000 0.997 187 E CA 0.266 56.785 56.400 0.198 0.000 0.845 187 E CB -0.061 29.793 29.700 0.257 0.000 0.782 187 E HN 0.241 nan 8.360 nan 0.000 0.491 188 W N 1.817 123.124 121.300 0.012 0.000 2.520 188 W HA 0.227 4.887 4.660 0.000 0.000 0.323 188 W C -0.384 176.103 176.519 -0.053 0.000 1.062 188 W CA -0.902 56.422 57.345 -0.035 0.000 1.215 188 W CB 1.004 30.456 29.460 -0.014 0.000 1.340 188 W HN -0.268 nan 8.180 nan 0.000 0.516 189 E N 4.466 124.359 120.200 -0.511 0.000 2.035 189 E HA 0.017 4.368 4.350 0.001 0.000 0.271 189 E C 1.033 176.912 176.600 -1.201 0.000 0.953 189 E CA -0.020 56.019 56.400 -0.601 0.000 0.777 189 E CB 0.939 30.409 29.700 -0.385 0.000 1.104 189 E HN 0.730 nan 8.360 nan 0.000 0.408 190 E N 3.866 123.332 120.200 -1.222 0.000 2.114 190 E HA -0.277 4.074 4.350 0.001 0.000 0.199 190 E C 0.960 176.875 176.600 -1.142 0.000 1.008 190 E CA 1.548 57.035 56.400 -1.522 0.000 0.810 190 E CB 0.297 29.581 29.700 -0.692 0.000 0.739 190 E HN 0.467 nan 8.360 nan 0.000 0.456 191 K N -0.829 119.140 120.400 -0.719 0.000 2.148 191 K HA -0.076 4.244 4.320 0.001 0.000 0.204 191 K C 2.062 178.297 176.600 -0.609 0.000 1.050 191 K CA 1.624 57.591 56.287 -0.532 0.000 0.942 191 K CB 0.084 32.385 32.500 -0.332 0.000 0.724 191 K HN 0.259 nan 8.250 nan 0.000 0.446 192 T N -3.495 110.669 114.554 -0.650 0.000 3.010 192 T HA 0.143 4.493 4.350 0.001 0.000 0.257 192 T C 0.620 175.276 174.700 -0.072 0.000 1.020 192 T CA -0.399 61.329 62.100 -0.619 0.000 0.938 192 T CB -0.097 68.595 68.868 -0.294 0.000 1.049 192 T HN 0.163 nan 8.240 nan 0.000 0.522 193 F N 0.413 120.129 119.950 -0.390 0.000 2.794 193 F HA -0.174 4.354 4.527 0.001 0.000 0.335 193 F C 0.653 176.506 175.800 0.088 0.000 0.653 193 F CA -0.013 57.960 58.000 -0.045 0.000 1.266 193 F CB -1.485 37.729 39.000 0.356 0.000 1.666 193 F HN 0.174 nan 8.300 nan 0.000 0.314 194 R N 1.471 121.932 120.500 -0.065 0.000 2.491 194 R HA 0.400 4.740 4.340 0.001 0.000 0.283 194 R C 0.153 176.412 176.300 -0.069 0.000 1.072 194 R CA -0.326 55.657 56.100 -0.196 0.000 1.048 194 R CB 0.530 30.679 30.300 -0.252 0.000 0.983 194 R HN 0.245 nan 8.270 nan 0.000 0.450 195 L N 5.256 126.447 121.223 -0.052 0.000 2.352 195 L HA 0.154 4.495 4.340 0.001 0.000 0.272 195 L C 1.706 178.587 176.870 0.018 0.000 1.109 195 L CA -0.194 54.659 54.840 0.022 0.000 0.952 195 L CB 0.624 42.632 42.059 -0.085 0.000 1.314 195 L HN 0.569 nan 8.230 nan 0.000 0.427 196 K N 1.539 121.933 120.400 -0.009 0.000 2.362 196 K HA -0.229 4.092 4.320 0.001 0.000 0.202 196 K C 1.785 178.369 176.600 -0.028 0.000 1.045 196 K CA 1.106 57.372 56.287 -0.035 0.000 0.936 196 K CB -0.100 32.373 32.500 -0.046 0.000 0.747 196 K HN 0.433 nan 8.250 nan 0.000 0.467 197 R N 0.691 121.181 120.500 -0.016 0.000 2.127 197 R HA -0.006 4.334 4.340 0.001 0.000 0.238 197 R C 0.277 176.534 176.300 -0.072 0.000 1.134 197 R CA 0.948 56.974 56.100 -0.124 0.000 0.975 197 R CB 0.005 30.053 30.300 -0.419 0.000 0.865 197 R HN 0.238 nan 8.270 nan 0.000 0.447 198 L N -0.243 120.996 121.223 0.027 0.000 2.277 198 L HA 0.394 4.734 4.340 0.001 0.000 0.254 198 L C -0.565 176.316 176.870 0.019 0.000 1.044 198 L CA -1.299 53.568 54.840 0.045 0.000 0.842 198 L CB 1.818 43.957 42.059 0.133 0.000 1.422 198 L HN -0.035 nan 8.230 nan 0.000 0.422 199 E N 0.272 120.484 120.200 0.021 0.000 2.248 199 E HA 0.339 4.689 4.350 0.001 0.000 0.272 199 E C 0.586 177.194 176.600 0.014 0.000 1.008 199 E CA 0.286 56.689 56.400 0.004 0.000 0.856 199 E CB 1.429 31.141 29.700 0.020 0.000 1.120 199 E HN 0.780 nan 8.360 nan 0.000 0.397 200 G N 1.258 110.055 108.800 -0.006 0.000 2.166 200 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 200 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 200 G C -0.155 174.779 174.900 0.057 0.000 0.986 200 G CA 0.707 45.848 45.100 0.069 0.000 0.683 200 G HN 0.300 nan 8.290 nan 0.000 0.527 201 L N 0.251 121.398 121.223 -0.126 0.000 2.322 201 L HA 0.861 5.201 4.340 0.001 0.000 0.281 201 L C -0.493 176.200 176.870 -0.296 0.000 1.014 201 L CA -1.694 53.105 54.840 -0.068 0.000 0.815 201 L CB 1.020 43.083 42.059 0.005 0.000 1.247 201 L HN 0.135 nan 8.230 nan 0.000 0.421 202 Y N 3.099 123.465 120.300 0.110 0.000 2.602 202 Y HA 0.873 5.423 4.550 0.001 0.000 0.342 202 Y C -0.051 175.945 175.900 0.159 0.000 1.029 202 Y CA -0.714 57.493 58.100 0.179 0.000 1.080 202 Y CB 2.216 40.793 38.460 0.195 0.000 1.284 202 Y HN 0.707 nan 8.280 nan 0.000 0.485 203 A N 0.986 124.082 122.820 0.461 0.000 2.549 203 A HA 0.828 5.148 4.320 0.001 0.000 0.297 203 A C -1.955 175.895 177.584 0.443 0.000 1.061 203 A CA -0.714 51.495 52.037 0.286 0.000 0.690 203 A CB 1.854 20.848 19.000 -0.010 0.000 1.287 203 A HN 0.674 nan 8.150 nan 0.000 0.402 204 V N 0.818 120.889 119.914 0.263 0.000 3.178 204 V HA 0.843 4.964 4.120 0.001 0.000 0.302 204 V C 0.429 176.616 176.094 0.155 0.000 1.262 204 V CA 1.236 63.712 62.300 0.293 0.000 1.030 204 V CB 1.769 33.725 31.823 0.223 0.000 1.074 204 V HN 2.983 nan 8.190 nan 0.000 0.438 205 G N 3.044 111.934 108.800 0.151 0.000 2.568 205 G HA2 -0.136 3.825 3.960 0.001 0.000 0.222 205 G HA3 -0.136 3.825 3.960 0.001 0.000 0.222 205 G C 0.208 175.143 174.900 0.058 0.000 1.321 205 G CA 0.222 45.395 45.100 0.121 0.000 0.893 205 G HN 1.623 nan 8.290 nan 0.000 0.569 206 L N 0.901 122.168 121.223 0.074 0.000 2.187 206 L HA -0.052 4.288 4.340 0.001 0.000 0.213 206 L C 3.253 180.178 176.870 0.092 0.000 1.100 206 L CA 3.131 58.001 54.840 0.049 0.000 0.765 206 L CB -0.590 41.451 42.059 -0.031 0.000 0.904 206 L HN 1.280 nan 8.230 nan 0.000 0.437 207 C N -2.873 116.490 119.300 0.106 0.000 2.466 207 C HA 0.085 4.545 4.460 0.001 0.000 0.283 207 C C 2.042 177.149 174.990 0.195 0.000 1.472 207 C CA 0.397 59.521 59.018 0.177 0.000 1.765 207 C CB -1.789 26.081 27.740 0.217 0.000 1.724 207 C HN 0.466 nan 8.230 nan 0.000 0.560 208 V N -3.195 116.716 119.914 -0.004 0.000 3.431 208 V HA 0.444 4.564 4.120 0.001 0.000 0.255 208 V C 0.529 176.439 176.094 -0.307 0.000 1.403 208 V CA 0.210 62.357 62.300 -0.256 0.000 1.101 208 V CB -0.555 30.707 31.823 -0.936 0.000 0.891 208 V HN 0.493 nan 8.190 nan 0.000 0.446 209 R N 0.535 120.914 120.500 -0.202 0.000 2.604 209 R HA 0.429 4.770 4.340 0.001 0.000 0.270 209 R C -0.969 175.328 176.300 -0.005 0.000 1.052 209 R CA -0.451 55.585 56.100 -0.106 0.000 0.902 209 R CB 2.182 32.398 30.300 -0.140 0.000 1.233 209 R HN 0.438 nan 8.270 nan 0.000 0.455 210 E N 0.861 121.075 120.200 0.023 0.000 2.408 210 E HA 0.449 4.799 4.350 0.001 0.000 0.259 210 E C -0.068 176.541 176.600 0.014 0.000 1.110 210 E CA 0.510 56.931 56.400 0.035 0.000 0.929 210 E CB 1.127 30.842 29.700 0.025 0.000 0.971 210 E HN 0.777 nan 8.360 nan 0.000 0.438 211 G N 1.310 110.105 108.800 -0.009 0.000 2.328 211 G HA2 0.181 4.141 3.960 0.001 0.000 0.299 211 G HA3 0.181 4.141 3.960 0.001 0.000 0.299 211 G C -1.633 173.217 174.900 -0.082 0.000 1.435 211 G CA -0.719 44.367 45.100 -0.024 0.000 0.865 211 G HN 0.552 nan 8.290 nan 0.000 0.601 212 D N -1.379 118.956 120.400 -0.109 0.000 2.539 212 D HA 0.469 5.109 4.640 0.001 0.000 0.276 212 D C 1.178 177.379 176.300 -0.165 0.000 1.206 212 D CA -0.670 53.186 54.000 -0.241 0.000 1.081 212 D CB 0.321 40.975 40.800 -0.244 0.000 1.142 212 D HN 0.278 nan 8.370 nan 0.000 0.595 213 Y N -0.268 119.923 120.300 -0.182 0.000 2.081 213 Y HA -0.111 4.440 4.550 0.001 0.000 0.280 213 Y C 2.730 178.630 175.900 0.001 0.000 1.163 213 Y CA 1.632 59.569 58.100 -0.270 0.000 1.135 213 Y CB -1.417 36.796 38.460 -0.411 0.000 0.970 213 Y HN 0.521 nan 8.280 nan 0.000 0.498 214 A N -0.084 122.871 122.820 0.225 0.000 1.933 214 A HA -0.236 4.084 4.320 0.001 0.000 0.218 214 A C 2.307 179.992 177.584 0.169 0.000 1.175 214 A CA 2.004 54.174 52.037 0.222 0.000 0.628 214 A CB -0.653 18.447 19.000 0.167 0.000 0.814 214 A HN 0.354 nan 8.150 nan 0.000 0.444 215 R N -0.842 119.727 120.500 0.115 0.000 2.075 215 R HA -0.055 4.285 4.340 0.001 0.000 0.232 215 R C 2.072 178.464 176.300 0.153 0.000 1.126 215 R CA 1.855 58.021 56.100 0.110 0.000 0.963 215 R CB -0.420 29.918 30.300 0.064 0.000 0.858 215 R HN 0.423 nan 8.270 nan 0.000 0.435 216 M N -0.248 119.452 119.600 0.167 0.000 2.117 216 M HA -0.110 4.371 4.480 0.001 0.000 0.262 216 M C 2.376 178.826 176.300 0.250 0.000 1.065 216 M CA 1.911 57.342 55.300 0.218 0.000 1.114 216 M CB -1.321 31.442 32.600 0.272 0.000 1.361 216 M HN 0.257 nan 8.290 nan 0.000 0.408 217 S N 0.229 116.093 115.700 0.274 0.000 2.356 217 S HA -0.160 4.310 4.470 0.001 0.000 0.223 217 S C 1.761 176.496 174.600 0.224 0.000 1.032 217 S CA 1.486 59.850 58.200 0.274 0.000 1.005 217 S CB -0.078 63.297 63.200 0.292 0.000 0.867 217 S HN 0.528 nan 8.310 nan 0.000 0.449 218 E N 0.408 120.722 120.200 0.190 0.000 2.110 218 E HA -0.129 4.221 4.350 0.001 0.000 0.193 218 E C 2.270 178.968 176.600 0.163 0.000 0.988 218 E CA 1.187 57.673 56.400 0.143 0.000 0.804 218 E CB -0.110 29.665 29.700 0.126 0.000 0.745 218 E HN 0.495 nan 8.360 nan 0.000 0.458 219 E N 0.153 120.483 120.200 0.217 0.000 2.106 219 E HA -0.113 4.237 4.350 0.001 0.000 0.192 219 E C 2.244 178.966 176.600 0.203 0.000 0.984 219 E CA 1.049 57.638 56.400 0.314 0.000 0.806 219 E CB -0.387 29.530 29.700 0.361 0.000 0.750 219 E HN 0.356 nan 8.360 nan 0.000 0.458 220 G N 1.514 110.407 108.800 0.154 0.000 2.418 220 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 220 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 220 G C 1.645 176.580 174.900 0.058 0.000 1.158 220 G CA 0.985 46.138 45.100 0.089 0.000 0.771 220 G HN 0.238 nan 8.290 nan 0.000 0.545 221 K N 0.284 120.725 120.400 0.069 0.000 2.057 221 K HA -0.023 4.298 4.320 0.001 0.000 0.206 221 K C 2.508 179.030 176.600 -0.130 0.000 1.050 221 K CA 0.982 57.182 56.287 -0.144 0.000 0.935 221 K CB -0.168 32.091 32.500 -0.400 0.000 0.715 221 K HN 0.236 nan 8.250 nan 0.000 0.439 222 R N 0.514 121.011 120.500 -0.004 0.000 2.096 222 R HA -0.141 4.199 4.340 0.001 0.000 0.235 222 R C 2.353 178.692 176.300 0.066 0.000 1.127 222 R CA 1.326 57.495 56.100 0.115 0.000 0.968 222 R CB -0.267 30.236 30.300 0.339 0.000 0.861 222 R HN 0.240 nan 8.270 nan 0.000 0.440 223 L N 0.492 121.502 121.223 -0.355 0.000 2.056 223 L HA -0.003 4.337 4.340 0.001 0.000 0.207 223 L C 2.199 178.920 176.870 -0.248 0.000 1.078 223 L CA 2.137 56.490 54.840 -0.812 0.000 0.749 223 L CB -0.765 40.568 42.059 -1.211 0.000 0.901 223 L HN 0.200 nan 8.230 nan 0.000 0.433 224 A N -0.492 122.246 122.820 -0.138 0.000 1.908 224 A HA -0.245 4.075 4.320 0.001 0.000 0.218 224 A C 2.150 179.728 177.584 -0.010 0.000 1.181 224 A CA 1.959 53.977 52.037 -0.032 0.000 0.627 224 A CB -0.716 18.343 19.000 0.098 0.000 0.818 224 A HN 0.648 nan 8.150 nan 0.000 0.445 225 E N -1.587 118.609 120.200 -0.008 0.000 2.110 225 E HA -0.234 4.116 4.350 0.001 0.000 0.193 225 E C 1.957 178.606 176.600 0.081 0.000 0.988 225 E CA 1.367 57.781 56.400 0.023 0.000 0.804 225 E CB -0.291 29.409 29.700 -0.000 0.000 0.745 225 E HN 0.894 nan 8.360 nan 0.000 0.458 226 H N 0.974 120.058 119.070 0.024 0.000 2.326 226 H HA -0.030 4.526 4.556 0.001 0.000 0.301 226 H C 1.951 177.304 175.328 0.041 0.000 1.081 226 H CA 1.394 57.474 56.048 0.053 0.000 1.334 226 H CB -0.184 29.657 29.762 0.133 0.000 1.385 226 H HN 0.032 nan 8.280 nan 0.000 0.504 227 L N -0.155 120.965 121.223 -0.172 0.000 2.083 227 L HA -0.153 4.188 4.340 0.001 0.000 0.209 227 L C 2.500 179.288 176.870 -0.136 0.000 1.083 227 L CA 0.904 55.600 54.840 -0.241 0.000 0.752 227 L CB -0.391 41.539 42.059 -0.214 0.000 0.899 227 L HN 0.324 nan 8.230 nan 0.000 0.433 228 L N -0.998 120.189 121.223 -0.062 0.000 2.131 228 L HA -0.242 4.099 4.340 0.001 0.000 0.210 228 L C 2.767 179.628 176.870 -0.016 0.000 1.092 228 L CA 0.952 55.777 54.840 -0.025 0.000 0.759 228 L CB -0.723 41.340 42.059 0.006 0.000 0.903 228 L HN 0.397 nan 8.230 nan 0.000 0.435 229 H N 0.383 119.387 119.070 -0.110 0.000 2.363 229 H HA -0.109 4.447 4.556 0.001 0.000 0.301 229 H C 1.952 177.209 175.328 -0.119 0.000 1.074 229 H CA 1.284 57.276 56.048 -0.094 0.000 1.354 229 H CB 0.375 30.091 29.762 -0.075 0.000 1.397 229 H HN 0.267 nan 8.280 nan 0.000 0.516 230 E N 0.906 121.119 120.200 0.022 0.000 2.150 230 E HA -0.047 4.303 4.350 0.001 0.000 0.193 230 E C 1.342 177.931 176.600 -0.018 0.000 0.985 230 E CA 0.153 56.549 56.400 -0.006 0.000 0.814 230 E CB -0.043 29.575 29.700 -0.137 0.000 0.752 230 E HN 0.447 nan 8.360 nan 0.000 0.466 231 L N 0.000 121.196 121.223 -0.044 0.000 2.949 231 L HA 0.000 4.340 4.340 0.001 0.000 0.249 231 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 231 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502