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 1pd2_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MPNYKLLYFN MRGRAEIIRY IFAYLDIKYE DHRIEQADWP KIKPTLPFGK DATA SEQUENCE IPVLEVEGLT LHQSLAIARY LTKNTDLAGK TELEQCQVDA VVDTLDDFMS DATA SEQUENCE LFPWAEENQD LKERTFNDLL TRQAPHLLKD LDTYLGDKEW FIGNYVTWAD DATA SEQUENCE FYWDICSTTL LVLKPDLLGI YPRLVSLRNK VQAIPAISAW ILKRPQTKL 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 P HA 0.214 nan 4.420 nan 0.000 0.276 2 P C -2.032 174.987 177.300 -0.468 0.000 1.252 2 P CA -0.355 62.557 63.100 -0.313 0.000 0.802 2 P CB 0.917 32.381 31.700 -0.393 0.000 1.035 3 N N -0.310 118.167 118.700 -0.371 0.000 2.455 3 N HA 0.082 nan 4.740 nan 0.000 0.280 3 N C -1.481 173.844 175.510 -0.310 0.000 1.055 3 N CA -0.166 52.727 53.050 -0.262 0.000 0.961 3 N CB 0.978 39.395 38.487 -0.118 0.000 1.121 3 N HN -0.002 8.208 8.380 -0.283 0.000 0.476 4 Y N 2.138 122.452 120.300 0.023 0.000 2.446 4 Y HA 0.359 nan 4.550 nan 0.000 0.345 4 Y C -0.882 175.080 175.900 0.103 0.000 0.984 4 Y CA -1.415 56.730 58.100 0.076 0.000 1.058 4 Y CB 3.605 42.092 38.460 0.043 0.000 1.220 4 Y HN 0.198 8.516 8.280 0.064 0.000 0.455 5 K N 1.960 122.557 120.400 0.330 0.000 2.604 5 K HA 0.566 nan 4.320 nan 0.000 0.247 5 K C -1.868 174.910 176.600 0.297 0.000 0.956 5 K CA -0.840 55.610 56.287 0.272 0.000 0.896 5 K CB 2.311 34.928 32.500 0.195 0.000 1.131 5 K HN 0.502 8.965 8.250 0.356 0.000 0.440 6 L N 4.851 126.284 121.223 0.350 0.000 2.305 6 L HA 0.656 nan 4.340 nan 0.000 0.281 6 L C -2.368 174.654 176.870 0.254 0.000 1.085 6 L CA -0.644 54.368 54.840 0.288 0.000 0.813 6 L CB 1.898 44.154 42.059 0.329 0.000 1.157 6 L HN 0.678 9.161 8.230 0.422 0.000 0.436 7 L N 4.791 126.113 121.223 0.166 0.000 2.376 7 L HA 0.736 nan 4.340 nan 0.000 0.275 7 L C -2.551 174.359 176.870 0.066 0.000 0.987 7 L CA -1.050 53.839 54.840 0.082 0.000 0.828 7 L CB 2.000 44.087 42.059 0.046 0.000 1.249 7 L HN 0.217 8.531 8.230 0.138 0.000 0.409 8 Y N 5.526 125.706 120.300 -0.199 0.000 2.871 8 Y HA 0.115 nan 4.550 nan 0.000 0.331 8 Y C -2.354 173.331 175.900 -0.357 0.000 1.378 8 Y CA -0.363 57.533 58.100 -0.341 0.000 1.079 8 Y CB 4.350 42.721 38.460 -0.147 0.000 1.441 8 Y HN 0.299 8.576 8.280 -0.004 0.000 0.446 9 F N -0.626 118.830 119.950 -0.824 0.000 2.403 9 F HA 0.084 nan 4.527 nan 0.000 0.320 9 F C 0.134 175.797 175.800 -0.227 0.000 1.176 9 F CA -0.387 57.268 58.000 -0.575 0.000 1.206 9 F CB 0.604 39.127 39.000 -0.795 0.000 1.235 9 F HN 0.046 6.973 8.300 -2.287 0.000 0.565 10 N N 2.235 121.003 118.700 0.113 0.000 2.819 10 N HA 0.040 nan 4.740 nan 0.000 0.284 10 N C -1.544 174.026 175.510 0.100 0.000 1.196 10 N CA -0.208 52.912 53.050 0.116 0.000 1.114 10 N CB -0.830 37.710 38.487 0.089 0.000 1.437 10 N HN -0.040 8.423 8.380 0.139 0.000 0.518 11 M N -1.303 118.397 119.600 0.166 0.000 2.790 11 M HA 0.374 nan 4.480 nan 0.000 0.272 11 M C -1.186 175.275 176.300 0.269 0.000 1.168 11 M CA -0.061 55.332 55.300 0.154 0.000 0.829 11 M CB 2.923 35.564 32.600 0.069 0.000 1.675 11 M HN -0.029 8.378 8.290 0.254 0.035 0.505 12 R N -0.216 120.386 120.500 0.170 0.000 2.064 12 R HA -0.198 nan 4.340 nan 0.000 0.228 12 R C 1.485 177.868 176.300 0.139 0.000 1.144 12 R CA 3.042 59.232 56.100 0.149 0.000 0.932 12 R CB -0.108 30.225 30.300 0.054 0.000 0.833 12 R HN 0.645 8.883 8.270 0.098 0.091 0.429 13 G N -3.339 105.509 108.800 0.081 0.000 2.660 13 G HA2 -0.380 nan 3.960 nan 0.000 0.338 13 G HA3 -0.380 nan 3.960 nan 0.000 0.338 13 G C 1.028 175.863 174.900 -0.108 0.000 1.336 13 G CA 1.138 46.268 45.100 0.049 0.000 0.990 13 G HN 0.051 8.230 8.290 0.018 0.122 0.537 14 R N 2.232 122.608 120.500 -0.206 0.000 2.193 14 R HA -0.086 nan 4.340 nan 0.000 0.213 14 R C 1.409 177.440 176.300 -0.448 0.000 1.055 14 R CA 1.853 57.773 56.100 -0.300 0.000 0.995 14 R CB 0.296 30.459 30.300 -0.228 0.000 0.893 14 R HN 0.141 8.430 8.270 0.032 0.000 0.459 15 A N -1.095 121.243 122.820 -0.804 0.000 2.072 15 A HA 0.097 nan 4.320 nan 0.000 0.216 15 A C 1.364 178.817 177.584 -0.219 0.000 1.156 15 A CA 1.741 53.455 52.037 -0.537 0.000 0.701 15 A CB -0.366 18.252 19.000 -0.637 0.000 0.816 15 A HN -0.359 7.032 8.150 -1.205 0.036 0.458 16 E N -0.559 119.567 120.200 -0.123 0.000 2.130 16 E HA -0.324 nan 4.350 nan 0.000 0.196 16 E C 1.602 178.159 176.600 -0.071 0.000 0.998 16 E CA 3.058 59.455 56.400 -0.005 0.000 0.806 16 E CB -0.316 29.383 29.700 -0.001 0.000 0.738 16 E HN -0.375 7.854 8.360 -0.164 0.032 0.459 17 I N -1.363 119.168 120.570 -0.065 0.000 2.286 17 I HA -0.329 nan 4.170 nan 0.000 0.248 17 I C 1.188 177.273 176.117 -0.053 0.000 1.115 17 I CA 1.988 63.303 61.300 0.025 0.000 1.392 17 I CB -0.120 38.005 38.000 0.209 0.000 1.065 17 I HN -0.424 7.747 8.210 -0.045 0.012 0.418 18 I N -0.468 119.981 120.570 -0.202 0.000 2.252 18 I HA -0.627 nan 4.170 nan 0.000 0.245 18 I C 1.818 177.651 176.117 -0.474 0.000 1.102 18 I CA 4.088 65.127 61.300 -0.434 0.000 1.385 18 I CB -0.546 37.178 38.000 -0.461 0.000 1.064 18 I HN -0.521 7.478 8.210 -0.183 0.102 0.414 19 R N -0.768 119.571 120.500 -0.268 0.000 2.120 19 R HA -0.372 nan 4.340 nan 0.000 0.234 19 R C 2.886 178.994 176.300 -0.320 0.000 1.123 19 R CA 3.657 59.572 56.100 -0.309 0.000 0.975 19 R CB -0.317 29.876 30.300 -0.179 0.000 0.866 19 R HN -0.489 7.603 8.270 -0.176 0.072 0.446 20 Y N -0.060 120.049 120.300 -0.319 0.000 2.163 20 Y HA -0.262 nan 4.550 nan 0.000 0.288 20 Y C 2.253 178.065 175.900 -0.147 0.000 1.136 20 Y CA 2.747 60.677 58.100 -0.284 0.000 1.147 20 Y CB -0.367 37.959 38.460 -0.222 0.000 0.987 20 Y HN -0.228 8.130 8.280 0.153 0.013 0.509 21 I N -0.715 119.925 120.570 0.116 0.000 2.208 21 I HA -0.647 nan 4.170 nan 0.000 0.245 21 I C 1.929 178.068 176.117 0.037 0.000 1.097 21 I CA 4.417 65.776 61.300 0.098 0.000 1.363 21 I CB -0.229 37.663 38.000 -0.181 0.000 1.051 21 I HN -0.318 7.938 8.210 0.077 0.000 0.413 22 F N -1.243 118.599 119.950 -0.179 0.000 2.102 22 F HA -0.413 nan 4.527 nan 0.000 0.298 22 F C 1.860 177.615 175.800 -0.075 0.000 1.105 22 F CA 2.819 60.696 58.000 -0.204 0.000 1.239 22 F CB -1.417 37.301 39.000 -0.471 0.000 0.991 22 F HN -0.098 8.022 8.300 -0.300 0.000 0.474 23 A N -0.922 121.934 122.820 0.061 0.000 1.883 23 A HA -0.327 nan 4.320 nan 0.000 0.217 23 A C 2.579 180.207 177.584 0.073 0.000 1.186 23 A CA 2.989 55.026 52.037 -0.001 0.000 0.624 23 A CB -1.022 17.870 19.000 -0.180 0.000 0.822 23 A HN -0.291 7.830 8.150 -0.048 0.000 0.444 24 Y N 0.315 120.614 120.300 -0.002 0.000 2.145 24 Y HA -0.328 nan 4.550 nan 0.000 0.286 24 Y C 1.295 177.245 175.900 0.084 0.000 1.145 24 Y CA 3.189 61.332 58.100 0.073 0.000 1.148 24 Y CB 0.501 39.102 38.460 0.236 0.000 0.981 24 Y HN -0.153 8.250 8.280 0.204 0.000 0.507 25 L N -4.286 117.065 121.223 0.214 0.000 2.599 25 L HA -0.070 nan 4.340 nan 0.000 0.230 25 L C -0.559 176.348 176.870 0.061 0.000 1.141 25 L CA -0.038 54.871 54.840 0.116 0.000 0.877 25 L CB 0.032 42.184 42.059 0.157 0.000 1.009 25 L HN -0.470 7.935 8.230 0.291 0.000 0.447 26 D N -1.654 118.777 120.400 0.051 0.000 2.751 26 D HA -0.337 nan 4.640 nan 0.000 0.233 26 D C -0.705 175.635 176.300 0.066 0.000 1.149 26 D CA 1.417 55.440 54.000 0.038 0.000 0.682 26 D CB -0.784 40.013 40.800 -0.006 0.000 1.068 26 D HN -0.429 7.763 8.370 0.060 0.214 0.429 27 I N -1.763 118.878 120.570 0.118 0.000 2.315 27 I HA -0.033 nan 4.170 nan 0.000 0.291 27 I C -0.567 175.563 176.117 0.020 0.000 1.006 27 I CA -0.474 60.892 61.300 0.111 0.000 1.265 27 I CB 0.931 39.067 38.000 0.228 0.000 1.387 27 I HN -0.107 8.191 8.210 0.164 0.011 0.475 28 K N 7.810 128.216 120.400 0.010 0.000 2.295 28 K HA -0.022 nan 4.320 nan 0.000 0.270 28 K C -1.563 175.002 176.600 -0.058 0.000 1.011 28 K CA 0.427 56.684 56.287 -0.048 0.000 0.953 28 K CB 0.714 33.183 32.500 -0.052 0.000 0.956 28 K HN 0.364 8.633 8.250 0.032 0.000 0.477 29 Y N -3.991 116.134 120.300 -0.292 0.000 2.677 29 Y HA 0.285 nan 4.550 nan 0.000 0.334 29 Y C -2.340 173.483 175.900 -0.128 0.000 1.196 29 Y CA -2.789 55.144 58.100 -0.280 0.000 1.059 29 Y CB 2.153 40.177 38.460 -0.725 0.000 1.315 29 Y HN -0.394 7.615 8.280 -0.452 0.000 0.455 30 E N 1.719 121.889 120.200 -0.050 0.000 2.167 30 E HA 0.041 nan 4.350 nan 0.000 0.284 30 E C -1.553 175.091 176.600 0.072 0.000 1.016 30 E CA -1.038 55.314 56.400 -0.081 0.000 0.817 30 E CB 2.249 31.952 29.700 0.006 0.000 1.080 30 E HN 0.249 8.586 8.360 0.140 0.108 0.397 31 D N 8.139 128.506 120.400 -0.055 0.000 2.563 31 D HA 0.070 nan 4.640 nan 0.000 0.222 31 D C -1.288 175.169 176.300 0.261 0.000 1.145 31 D CA -1.274 52.861 54.000 0.226 0.000 1.001 31 D CB -0.530 40.385 40.800 0.191 0.000 1.049 31 D HN 0.471 8.717 8.370 -0.207 0.000 0.515 32 H N 4.862 124.027 119.070 0.158 0.000 3.015 32 H HA -0.026 nan 4.556 nan 0.000 0.268 32 H C -1.221 174.185 175.328 0.130 0.000 1.113 32 H CA -0.604 55.517 56.048 0.122 0.000 1.479 32 H CB 0.612 30.440 29.762 0.111 0.000 1.493 32 H HN -0.265 8.214 8.280 0.385 0.032 0.486 33 R N 5.548 126.207 120.500 0.266 0.000 2.407 33 R HA 0.555 nan 4.340 nan 0.000 0.303 33 R C -0.682 175.653 176.300 0.059 0.000 0.981 33 R CA -1.262 54.916 56.100 0.130 0.000 0.905 33 R CB 1.735 32.135 30.300 0.166 0.000 1.099 33 R HN 0.007 8.483 8.270 0.343 0.000 0.459 34 I N -1.027 119.529 120.570 -0.024 0.000 2.846 34 I HA 0.471 nan 4.170 nan 0.000 0.307 34 I C -1.289 174.909 176.117 0.136 0.000 1.053 34 I CA -2.318 58.994 61.300 0.020 0.000 1.050 34 I CB 3.204 41.173 38.000 -0.052 0.000 1.239 34 I HN 0.752 8.920 8.210 -0.070 0.000 0.439 35 E N 1.403 121.692 120.200 0.148 0.000 2.283 35 E HA 0.204 nan 4.350 nan 0.000 0.271 35 E C 1.514 178.236 176.600 0.203 0.000 1.031 35 E CA -1.883 54.602 56.400 0.141 0.000 0.868 35 E CB 0.842 30.599 29.700 0.094 0.000 1.094 35 E HN -0.120 8.613 8.360 0.130 -0.295 0.401 36 Q N 2.698 122.560 119.800 0.103 0.000 2.152 36 Q HA -0.311 nan 4.340 nan 0.000 0.206 36 Q C 1.823 177.937 176.000 0.189 0.000 0.985 36 Q CA 3.234 59.090 55.803 0.090 0.000 0.863 36 Q CB -0.654 28.028 28.738 -0.092 0.000 0.904 36 Q HN 0.671 8.952 8.270 0.019 0.000 0.422 37 A N -0.441 122.455 122.820 0.126 0.000 2.024 37 A HA -0.222 nan 4.320 nan 0.000 0.220 37 A C 0.828 178.497 177.584 0.142 0.000 1.164 37 A CA 2.658 54.763 52.037 0.113 0.000 0.643 37 A CB -0.841 18.204 19.000 0.075 0.000 0.806 37 A HN 0.288 8.477 8.150 0.091 0.015 0.451 38 D N -3.428 117.082 120.400 0.184 0.000 2.271 38 D HA -0.057 nan 4.640 nan 0.000 0.206 38 D C 1.891 178.340 176.300 0.248 0.000 0.967 38 D CA 2.340 56.446 54.000 0.177 0.000 0.867 38 D CB 0.087 40.983 40.800 0.161 0.000 0.960 38 D HN -0.260 8.074 8.370 0.198 0.156 0.509 39 W N 1.836 123.197 121.300 0.101 0.000 2.304 39 W HA -0.268 nan 4.660 nan 0.000 0.315 39 W C -1.878 174.681 176.519 0.066 0.000 1.233 39 W CA 3.595 61.005 57.345 0.109 0.000 1.261 39 W CB -1.806 27.811 29.460 0.262 0.000 1.150 39 W HN -0.715 7.656 8.180 0.492 0.104 0.494 40 P HA -0.242 nan 4.420 nan 0.000 0.217 40 P C 0.130 177.302 177.300 -0.212 0.000 1.148 40 P CA 2.781 65.762 63.100 -0.198 0.000 0.828 40 P CB -0.559 31.111 31.700 -0.050 0.000 0.783 41 K N -5.123 115.210 120.400 -0.113 0.000 2.167 41 K HA -0.098 nan 4.320 nan 0.000 0.203 41 K C 1.237 177.758 176.600 -0.131 0.000 1.052 41 K CA 0.988 57.221 56.287 -0.089 0.000 0.956 41 K CB -0.064 32.425 32.500 -0.018 0.000 0.735 41 K HN -0.234 7.964 8.250 -0.039 0.028 0.451 42 I N -1.261 119.213 120.570 -0.161 0.000 2.339 42 I HA -0.116 nan 4.170 nan 0.000 0.245 42 I C 1.512 177.394 176.117 -0.391 0.000 1.096 42 I CA 2.075 63.281 61.300 -0.156 0.000 1.408 42 I CB 0.497 38.536 38.000 0.066 0.000 1.092 42 I HN -0.697 7.339 8.210 -0.130 0.096 0.423 43 K N 0.976 120.779 120.400 -0.995 0.000 2.071 43 K HA -0.284 nan 4.320 nan 0.000 0.217 43 K C -0.721 175.620 176.600 -0.431 0.000 1.054 43 K CA 5.441 61.049 56.287 -1.133 0.000 0.937 43 K CB -1.740 29.890 32.500 -1.450 0.000 0.719 43 K HN 0.352 7.883 8.250 -1.199 0.000 0.454 44 P HA -0.064 nan 4.420 nan 0.000 0.231 44 P C 0.335 177.558 177.300 -0.127 0.000 1.158 44 P CA 1.697 64.688 63.100 -0.182 0.000 0.763 44 P CB -0.485 31.123 31.700 -0.154 0.000 0.805 45 T N -5.947 108.537 114.554 -0.116 0.000 3.057 45 T HA -0.007 nan 4.350 nan 0.000 0.254 45 T C 0.593 175.269 174.700 -0.040 0.000 1.094 45 T CA 0.003 62.065 62.100 -0.063 0.000 1.088 45 T CB 0.422 69.268 68.868 -0.036 0.000 0.934 45 T HN 0.225 8.200 8.240 -0.153 0.173 0.497 46 L N 3.192 124.397 121.223 -0.030 0.000 2.371 46 L HA 0.435 nan 4.340 nan 0.000 0.272 46 L C 0.260 177.106 176.870 -0.039 0.000 1.124 46 L CA -2.601 52.248 54.840 0.016 0.000 0.816 46 L CB -1.003 41.124 42.059 0.113 0.000 1.129 46 L HN -0.598 7.554 8.230 -0.063 0.040 0.448 47 P HA -0.260 nan 4.420 nan 0.000 0.212 47 P C -0.344 176.747 177.300 -0.348 0.000 1.174 47 P CA 2.434 65.415 63.100 -0.200 0.000 0.934 47 P CB -0.014 31.616 31.700 -0.115 0.000 0.791 48 F N -2.721 117.114 119.950 -0.191 0.000 2.730 48 F HA 0.225 nan 4.527 nan 0.000 0.295 48 F C -0.121 175.677 175.800 -0.004 0.000 1.143 48 F CA -0.977 56.957 58.000 -0.111 0.000 1.367 48 F CB -0.519 38.386 39.000 -0.158 0.000 0.970 48 F HN -0.507 7.851 8.300 0.097 0.000 0.514 49 G N -0.460 108.405 108.800 0.109 0.000 2.296 49 G HA2 -0.468 nan 3.960 nan 0.000 0.282 49 G HA3 -0.468 nan 3.960 nan 0.000 0.282 49 G C -1.144 173.958 174.900 0.337 0.000 1.014 49 G CA 1.025 46.207 45.100 0.137 0.000 0.812 49 G HN -0.316 7.779 8.290 0.024 0.209 0.508 50 K N -2.607 118.006 120.400 0.354 0.000 2.466 50 K HA 0.387 nan 4.320 nan 0.000 0.260 50 K C -1.626 175.129 176.600 0.258 0.000 1.011 50 K CA -1.544 54.967 56.287 0.373 0.000 0.871 50 K CB 3.439 36.100 32.500 0.269 0.000 1.404 50 K HN -0.468 7.914 8.250 0.276 0.034 0.450 51 I N -4.442 116.181 120.570 0.088 0.000 3.002 51 I HA 0.485 nan 4.170 nan 0.000 0.310 51 I C -2.001 174.181 176.117 0.108 0.000 1.087 51 I CA -4.166 57.152 61.300 0.031 0.000 1.017 51 I CB 0.768 38.631 38.000 -0.228 0.000 1.226 51 I HN -0.009 8.226 8.210 0.041 0.000 0.443 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C -1.681 175.646 177.300 0.044 0.000 1.246 52 P CA -0.481 62.627 63.100 0.014 0.000 0.795 52 P CB 0.884 32.465 31.700 -0.200 0.000 1.006 53 V N -7.282 112.672 119.914 0.067 0.000 3.007 53 V HA 0.735 nan 4.120 nan 0.000 0.311 53 V C -2.127 174.024 176.094 0.095 0.000 1.120 53 V CA -2.260 60.099 62.300 0.099 0.000 0.980 53 V CB 3.389 35.293 31.823 0.135 0.000 1.033 53 V HN -0.325 7.905 8.190 0.066 0.000 0.429 54 L N 1.341 122.622 121.223 0.098 0.000 2.343 54 L HA 0.661 nan 4.340 nan 0.000 0.278 54 L C -1.965 175.004 176.870 0.166 0.000 0.996 54 L CA -0.977 53.947 54.840 0.141 0.000 0.831 54 L CB 2.998 45.125 42.059 0.112 0.000 1.232 54 L HN 0.351 8.526 8.230 0.088 0.108 0.413 55 E N 7.716 128.032 120.200 0.195 0.000 2.130 55 E HA 0.440 nan 4.350 nan 0.000 0.284 55 E C -1.846 174.873 176.600 0.198 0.000 1.018 55 E CA -0.755 55.743 56.400 0.164 0.000 0.817 55 E CB 1.392 31.177 29.700 0.143 0.000 1.078 55 E HN 0.743 9.125 8.360 0.216 0.108 0.396 56 V N 6.702 126.712 119.914 0.160 0.000 2.376 56 V HA 0.235 nan 4.120 nan 0.000 0.287 56 V C -0.341 175.784 176.094 0.051 0.000 1.015 56 V CA -1.687 60.695 62.300 0.136 0.000 0.834 56 V CB 0.372 32.332 31.823 0.228 0.000 1.001 56 V HN 0.817 8.977 8.190 0.126 0.106 0.428 57 E N 8.112 128.310 120.200 -0.003 0.000 2.440 57 E HA -0.432 nan 4.350 nan 0.000 0.246 57 E C 0.200 176.809 176.600 0.014 0.000 1.165 57 E CA 0.395 56.790 56.400 -0.008 0.000 0.726 57 E CB -1.267 28.427 29.700 -0.011 0.000 1.271 57 E HN 0.738 9.075 8.360 -0.038 0.000 0.397 58 G N -4.361 104.457 108.800 0.029 0.000 2.182 58 G HA2 -0.420 nan 3.960 nan 0.000 0.248 58 G HA3 -0.420 nan 3.960 nan 0.000 0.248 58 G C -1.328 173.595 174.900 0.038 0.000 1.042 58 G CA 0.229 45.349 45.100 0.034 0.000 0.775 58 G HN -0.253 8.347 8.290 0.036 -0.288 0.501 59 L N -1.257 119.995 121.223 0.048 0.000 2.410 59 L HA 0.378 nan 4.340 nan 0.000 0.270 59 L C -1.879 175.029 176.870 0.062 0.000 0.983 59 L CA -1.285 53.582 54.840 0.045 0.000 0.822 59 L CB 2.789 44.868 42.059 0.033 0.000 1.285 59 L HN -0.498 7.656 8.230 0.057 0.111 0.409 60 T N 7.875 122.469 114.554 0.067 0.000 2.738 60 T HA 0.465 nan 4.350 nan 0.000 0.298 60 T C -0.755 174.010 174.700 0.107 0.000 0.962 60 T CA -0.021 62.134 62.100 0.090 0.000 0.972 60 T CB -0.113 68.810 68.868 0.093 0.000 0.928 60 T HN 0.079 8.355 8.240 0.060 0.000 0.474 61 L N 6.737 128.009 121.223 0.082 0.000 2.375 61 L HA 0.553 nan 4.340 nan 0.000 0.268 61 L C -0.913 176.037 176.870 0.134 0.000 1.058 61 L CA -1.029 53.840 54.840 0.048 0.000 0.803 61 L CB 2.116 44.112 42.059 -0.106 0.000 1.212 61 L HN 0.762 8.932 8.230 0.077 0.106 0.451 62 H N -2.279 116.776 119.070 -0.026 0.000 2.960 62 H HA 0.535 nan 4.556 nan 0.000 0.338 62 H C -1.338 173.952 175.328 -0.063 0.000 1.261 62 H CA -1.461 54.580 56.048 -0.012 0.000 1.136 62 H CB 2.094 31.889 29.762 0.055 0.000 1.875 62 H HN -0.142 8.061 8.280 -0.129 0.000 0.550 63 Q N -1.703 118.050 119.800 -0.078 0.000 2.334 63 Q HA -0.265 nan 4.340 nan 0.000 0.295 63 Q C 0.317 176.227 176.000 -0.150 0.000 1.179 63 Q CA 0.172 55.886 55.803 -0.148 0.000 0.704 63 Q CB -0.760 27.799 28.738 -0.298 0.000 0.828 63 Q HN 0.674 8.998 8.270 0.090 0.000 0.317 64 S N 0.788 116.420 115.700 -0.113 0.000 2.372 64 S HA -0.338 nan 4.470 nan 0.000 0.227 64 S C 1.044 175.552 174.600 -0.154 0.000 1.044 64 S CA 3.728 61.842 58.200 -0.143 0.000 1.050 64 S CB -0.180 62.941 63.200 -0.132 0.000 0.901 64 S HN 0.535 8.798 8.310 -0.078 0.000 0.447 65 L N 1.193 122.354 121.223 -0.104 0.000 2.217 65 L HA 0.062 nan 4.340 nan 0.000 0.211 65 L C 1.743 178.536 176.870 -0.129 0.000 1.107 65 L CA 1.789 56.589 54.840 -0.068 0.000 0.783 65 L CB -0.597 41.472 42.059 0.016 0.000 0.919 65 L HN -0.357 7.824 8.230 -0.082 0.000 0.442 66 A N 0.539 123.267 122.820 -0.154 0.000 1.897 66 A HA -0.236 nan 4.320 nan 0.000 0.215 66 A C 2.114 179.584 177.584 -0.189 0.000 1.181 66 A CA 2.943 54.878 52.037 -0.170 0.000 0.620 66 A CB -0.839 18.027 19.000 -0.223 0.000 0.821 66 A HN -0.439 7.496 8.150 -0.157 0.120 0.443 67 I N -1.632 118.809 120.570 -0.214 0.000 2.252 67 I HA -0.534 nan 4.170 nan 0.000 0.245 67 I C 1.732 177.683 176.117 -0.276 0.000 1.102 67 I CA 3.791 64.976 61.300 -0.192 0.000 1.385 67 I CB -0.198 37.679 38.000 -0.204 0.000 1.064 67 I HN 0.087 8.168 8.210 -0.216 0.000 0.414 68 A N -0.824 121.735 122.820 -0.434 0.000 1.902 68 A HA -0.312 nan 4.320 nan 0.000 0.217 68 A C 1.901 178.920 177.584 -0.940 0.000 1.181 68 A CA 3.316 54.912 52.037 -0.735 0.000 0.623 68 A CB -0.991 17.475 19.000 -0.891 0.000 0.818 68 A HN 0.229 8.160 8.150 -0.365 0.000 0.443 69 R N -1.390 118.661 120.500 -0.749 0.000 2.115 69 R HA -0.302 nan 4.340 nan 0.000 0.230 69 R C 1.916 178.040 176.300 -0.293 0.000 1.111 69 R CA 2.885 58.665 56.100 -0.532 0.000 0.976 69 R CB 0.051 30.230 30.300 -0.202 0.000 0.870 69 R HN -0.402 7.530 8.270 -0.563 0.000 0.445 70 Y N -0.584 119.515 120.300 -0.335 0.000 2.263 70 Y HA -0.278 nan 4.550 nan 0.000 0.292 70 Y C 2.193 177.951 175.900 -0.236 0.000 1.130 70 Y CA 2.883 60.847 58.100 -0.228 0.000 1.179 70 Y CB 0.079 38.430 38.460 -0.182 0.000 0.998 70 Y HN -0.604 7.504 8.280 -0.110 0.106 0.532 71 L N -4.008 116.961 121.223 -0.423 0.000 2.291 71 L HA -0.250 nan 4.340 nan 0.000 0.214 71 L C 0.977 177.596 176.870 -0.419 0.000 1.120 71 L CA 1.852 56.388 54.840 -0.507 0.000 0.799 71 L CB 0.232 41.970 42.059 -0.536 0.000 0.925 71 L HN -0.293 7.753 8.230 -0.307 0.000 0.446 72 T N -7.973 106.316 114.554 -0.443 0.000 3.081 72 T HA 0.069 nan 4.350 nan 0.000 0.250 72 T C 0.169 174.732 174.700 -0.229 0.000 1.100 72 T CA -0.569 61.318 62.100 -0.354 0.000 1.038 72 T CB 0.403 68.953 68.868 -0.530 0.000 0.962 72 T HN -0.644 7.260 8.240 -0.515 0.027 0.516 73 K N 2.556 122.817 120.400 -0.232 0.000 2.436 73 K HA -0.194 nan 4.320 nan 0.000 0.275 73 K C -0.160 176.370 176.600 -0.116 0.000 0.999 73 K CA 1.627 57.826 56.287 -0.146 0.000 0.980 73 K CB 0.189 32.604 32.500 -0.142 0.000 0.919 73 K HN -0.828 7.194 8.250 -0.298 0.049 0.484 74 N N -2.515 116.143 118.700 -0.069 0.000 2.740 74 N HA -0.356 nan 4.740 nan 0.000 0.248 74 N C -1.055 174.427 175.510 -0.047 0.000 1.062 74 N CA 1.198 54.218 53.050 -0.051 0.000 0.704 74 N CB -1.101 37.354 38.487 -0.052 0.000 0.968 74 N HN 0.322 8.669 8.380 -0.055 0.000 0.547 75 T N -1.453 113.075 114.554 -0.043 0.000 2.900 75 T HA 0.188 nan 4.350 nan 0.000 0.303 75 T C -0.148 174.548 174.700 -0.006 0.000 1.142 75 T CA -0.896 61.190 62.100 -0.025 0.000 1.007 75 T CB 2.566 71.408 68.868 -0.043 0.000 1.156 75 T HN -0.613 7.592 8.240 -0.043 0.009 0.490 76 D N 3.076 123.482 120.400 0.010 0.000 2.219 76 D HA -0.013 nan 4.640 nan 0.000 0.205 76 D C 2.351 178.718 176.300 0.112 0.000 0.970 76 D CA 2.001 56.017 54.000 0.027 0.000 0.851 76 D CB -0.124 40.665 40.800 -0.019 0.000 0.943 76 D HN 0.269 8.650 8.370 0.019 0.000 0.488 77 L N -1.407 119.828 121.223 0.021 0.000 2.129 77 L HA -0.329 nan 4.340 nan 0.000 0.212 77 L C 1.123 178.063 176.870 0.117 0.000 1.087 77 L CA 2.234 57.043 54.840 -0.053 0.000 0.757 77 L CB -0.477 41.473 42.059 -0.181 0.000 0.896 77 L HN -0.088 8.122 8.230 0.009 0.026 0.434 78 A N -4.710 118.180 122.820 0.116 0.000 2.119 78 A HA -0.009 nan 4.320 nan 0.000 0.216 78 A C -0.046 177.643 177.584 0.175 0.000 1.152 78 A CA 0.302 52.454 52.037 0.192 0.000 0.708 78 A CB 0.584 19.621 19.000 0.062 0.000 0.805 78 A HN -0.721 7.426 8.150 0.048 0.032 0.460 79 G N -2.451 106.465 108.800 0.193 0.000 2.742 79 G HA2 -0.219 nan 3.960 nan 0.000 0.686 79 G HA3 -0.219 nan 3.960 nan 0.000 0.686 79 G C -0.773 174.242 174.900 0.190 0.000 1.220 79 G CA -0.678 44.570 45.100 0.248 0.000 0.783 79 G HN -0.637 7.599 8.290 0.208 0.178 0.646 80 K N 0.870 121.391 120.400 0.202 0.000 2.031 80 K HA -0.122 nan 4.320 nan 0.000 0.205 80 K C 0.888 177.507 176.600 0.031 0.000 1.049 80 K CA 1.762 58.060 56.287 0.019 0.000 0.939 80 K CB 0.498 32.916 32.500 -0.137 0.000 0.717 80 K HN 0.326 8.919 8.250 0.435 -0.082 0.438 81 T N -2.381 112.211 114.554 0.062 0.000 2.923 81 T HA 0.339 nan 4.350 nan 0.000 0.281 81 T C 0.303 175.029 174.700 0.045 0.000 0.995 81 T CA -2.193 59.932 62.100 0.042 0.000 0.985 81 T CB 2.322 71.215 68.868 0.041 0.000 1.114 81 T HN -0.548 8.000 8.240 0.106 -0.244 0.548 82 E N -0.204 120.014 120.200 0.030 0.000 2.150 82 E HA -0.180 nan 4.350 nan 0.000 0.193 82 E C 2.073 178.690 176.600 0.028 0.000 0.985 82 E CA 3.022 59.438 56.400 0.026 0.000 0.814 82 E CB -0.460 29.250 29.700 0.017 0.000 0.752 82 E HN 0.391 8.765 8.360 0.024 0.000 0.466 83 L N -1.981 119.260 121.223 0.031 0.000 2.056 83 L HA -0.218 nan 4.340 nan 0.000 0.207 83 L C 2.317 179.209 176.870 0.037 0.000 1.078 83 L CA 2.788 57.645 54.840 0.029 0.000 0.749 83 L CB -0.805 41.273 42.059 0.031 0.000 0.901 83 L HN -0.053 8.183 8.230 0.031 0.012 0.433 84 E N -1.375 118.859 120.200 0.056 0.000 2.107 84 E HA -0.374 nan 4.350 nan 0.000 0.191 84 E C 2.504 179.134 176.600 0.051 0.000 0.982 84 E CA 3.054 59.495 56.400 0.069 0.000 0.809 84 E CB -0.282 29.495 29.700 0.128 0.000 0.756 84 E HN -0.611 7.787 8.360 0.062 0.000 0.459 85 Q N -0.309 119.524 119.800 0.056 0.000 2.124 85 Q HA -0.283 nan 4.340 nan 0.000 0.202 85 Q C 2.364 178.377 176.000 0.022 0.000 0.977 85 Q CA 3.116 58.952 55.803 0.055 0.000 0.850 85 Q CB -0.123 28.650 28.738 0.059 0.000 0.901 85 Q HN -0.139 8.167 8.270 0.060 0.000 0.429 86 C N 0.354 119.660 119.300 0.009 0.000 2.446 86 C HA -0.334 nan 4.460 nan 0.000 0.277 86 C C 1.885 176.845 174.990 -0.050 0.000 1.275 86 C CA 3.322 62.331 59.018 -0.015 0.000 1.727 86 C CB -1.385 26.349 27.740 -0.009 0.000 2.010 86 C HN -0.281 7.960 8.230 0.018 0.000 0.486 87 Q N -0.476 119.302 119.800 -0.037 0.000 2.119 87 Q HA -0.356 nan 4.340 nan 0.000 0.201 87 Q C 2.574 178.487 176.000 -0.144 0.000 0.972 87 Q CA 3.300 59.065 55.803 -0.063 0.000 0.847 87 Q CB -0.218 28.538 28.738 0.029 0.000 0.903 87 Q HN -0.436 7.753 8.270 -0.007 0.077 0.433 88 V N 1.113 120.949 119.914 -0.130 0.000 2.358 88 V HA -0.447 nan 4.120 nan 0.000 0.246 88 V C 1.901 177.777 176.094 -0.365 0.000 1.047 88 V CA 4.503 66.655 62.300 -0.246 0.000 1.035 88 V CB -0.738 30.976 31.823 -0.182 0.000 0.658 88 V HN 0.171 8.221 8.190 -0.066 0.099 0.452 89 D N -0.697 119.573 120.400 -0.216 0.000 2.117 89 D HA -0.274 nan 4.640 nan 0.000 0.197 89 D C 2.147 178.303 176.300 -0.240 0.000 0.987 89 D CA 3.423 57.305 54.000 -0.197 0.000 0.829 89 D CB -0.602 40.166 40.800 -0.053 0.000 0.961 89 D HN -0.125 8.175 8.370 -0.116 0.000 0.460 90 A N -0.415 122.276 122.820 -0.215 0.000 1.908 90 A HA -0.258 nan 4.320 nan 0.000 0.218 90 A C 2.265 179.661 177.584 -0.313 0.000 1.181 90 A CA 3.206 55.106 52.037 -0.228 0.000 0.627 90 A CB -0.526 18.348 19.000 -0.211 0.000 0.818 90 A HN 0.184 8.225 8.150 -0.182 0.000 0.445 91 V N -1.155 118.503 119.914 -0.426 0.000 2.358 91 V HA -0.410 nan 4.120 nan 0.000 0.246 91 V C 1.965 177.831 176.094 -0.380 0.000 1.047 91 V CA 4.623 66.603 62.300 -0.535 0.000 1.035 91 V CB -0.660 30.713 31.823 -0.750 0.000 0.658 91 V HN -0.426 7.516 8.190 -0.414 0.000 0.452 92 V N 0.054 119.716 119.914 -0.420 0.000 2.343 92 V HA -0.527 nan 4.120 nan 0.000 0.247 92 V C 1.766 177.755 176.094 -0.175 0.000 1.051 92 V CA 4.490 66.559 62.300 -0.385 0.000 1.036 92 V CB -1.033 30.254 31.823 -0.894 0.000 0.654 92 V HN -0.343 7.542 8.190 -0.509 0.000 0.451 93 D N -1.649 118.639 120.400 -0.187 0.000 2.144 93 D HA -0.191 nan 4.640 nan 0.000 0.200 93 D C 2.723 178.999 176.300 -0.040 0.000 0.978 93 D CA 3.677 57.624 54.000 -0.089 0.000 0.833 93 D CB -0.490 40.252 40.800 -0.097 0.000 0.961 93 D HN 0.126 8.344 8.370 -0.250 0.002 0.470 94 T N 3.165 117.663 114.554 -0.092 0.000 2.746 94 T HA -0.208 nan 4.350 nan 0.000 0.267 94 T C 2.282 177.001 174.700 0.032 0.000 1.039 94 T CA 4.795 66.855 62.100 -0.067 0.000 1.142 94 T CB -0.284 68.478 68.868 -0.177 0.000 0.866 94 T HN -0.191 7.872 8.240 -0.164 0.079 0.444 95 L N 0.033 121.290 121.223 0.056 0.000 2.109 95 L HA -0.361 nan 4.340 nan 0.000 0.207 95 L C 1.574 178.599 176.870 0.257 0.000 1.086 95 L CA 3.154 58.100 54.840 0.177 0.000 0.760 95 L CB -0.267 41.918 42.059 0.209 0.000 0.910 95 L HN -0.218 8.008 8.230 -0.006 0.000 0.437 96 D N -0.735 119.824 120.400 0.265 0.000 2.183 96 D HA -0.234 nan 4.640 nan 0.000 0.203 96 D C 1.949 178.364 176.300 0.193 0.000 0.969 96 D CA 3.574 57.732 54.000 0.263 0.000 0.842 96 D CB -0.120 40.819 40.800 0.232 0.000 0.957 96 D HN -0.031 8.472 8.370 0.222 0.000 0.484 97 D N -0.359 120.134 120.400 0.154 0.000 2.104 97 D HA -0.292 nan 4.640 nan 0.000 0.194 97 D C 2.210 178.607 176.300 0.162 0.000 0.994 97 D CA 3.288 57.362 54.000 0.124 0.000 0.830 97 D CB -0.109 40.746 40.800 0.092 0.000 0.959 97 D HN -0.269 8.180 8.370 0.132 0.000 0.452 98 F N 0.455 120.458 119.950 0.089 0.000 2.075 98 F HA -0.313 nan 4.527 nan 0.000 0.297 98 F C 2.041 177.988 175.800 0.245 0.000 1.113 98 F CA 3.137 61.208 58.000 0.117 0.000 1.218 98 F CB 0.394 39.468 39.000 0.125 0.000 0.984 98 F HN -0.836 7.668 8.300 0.340 0.000 0.472 99 M N -2.267 117.499 119.600 0.278 0.000 2.267 99 M HA -0.421 nan 4.480 nan 0.000 0.263 99 M C 2.232 178.781 176.300 0.414 0.000 1.063 99 M CA 1.788 57.298 55.300 0.350 0.000 1.090 99 M CB -1.739 31.012 32.600 0.251 0.000 1.392 99 M HN -0.188 8.327 8.290 0.376 0.000 0.422 100 S N -0.798 115.041 115.700 0.231 0.000 2.453 100 S HA -0.156 nan 4.470 nan 0.000 0.231 100 S C 1.198 175.835 174.600 0.062 0.000 1.005 100 S CA 2.775 61.094 58.200 0.199 0.000 0.949 100 S CB -0.225 63.054 63.200 0.132 0.000 0.774 100 S HN -0.429 7.959 8.310 0.182 0.031 0.510 101 L N -1.653 119.496 121.223 -0.123 0.000 2.201 101 L HA -0.215 nan 4.340 nan 0.000 0.212 101 L C 0.652 177.236 176.870 -0.478 0.000 1.105 101 L CA 1.224 55.866 54.840 -0.330 0.000 0.775 101 L CB 0.242 41.966 42.059 -0.559 0.000 0.913 101 L HN -0.570 7.422 8.230 -0.138 0.155 0.440 102 F N -0.708 118.896 119.950 -0.576 0.000 2.541 102 F HA 0.060 nan 4.527 nan 0.000 0.378 102 F C -0.821 174.503 175.800 -0.792 0.000 1.068 102 F CA -2.023 55.369 58.000 -1.014 0.000 1.199 102 F CB -0.335 37.533 39.000 -1.885 0.000 1.091 102 F HN -0.674 7.504 8.300 -0.148 0.034 0.555 103 P HA 0.078 nan 4.420 nan 0.000 0.230 103 P C -0.181 177.194 177.300 0.125 0.000 1.791 103 P CA -0.655 62.442 63.100 -0.005 0.000 1.020 103 P CB -1.823 29.902 31.700 0.043 0.000 1.977 104 W N 3.047 124.523 121.300 0.293 0.000 2.364 104 W HA -0.442 nan 4.660 nan 0.000 0.281 104 W C 1.243 177.843 176.519 0.135 0.000 1.219 104 W CA 3.091 60.591 57.345 0.258 0.000 1.220 104 W CB -1.027 28.532 29.460 0.166 0.000 1.127 104 W HN 0.075 8.146 8.180 -0.088 0.057 0.556 105 A N -3.371 119.618 122.820 0.282 0.000 2.308 105 A HA 0.061 nan 4.320 nan 0.000 0.217 105 A C -0.651 176.992 177.584 0.097 0.000 1.216 105 A CA -0.479 51.657 52.037 0.167 0.000 0.864 105 A CB -0.512 18.580 19.000 0.154 0.000 0.902 105 A HN -0.440 7.843 8.150 0.277 0.033 0.499 106 E N 1.241 121.489 120.200 0.081 0.000 2.606 106 E HA -0.215 nan 4.350 nan 0.000 0.248 106 E C 0.426 177.028 176.600 0.003 0.000 1.005 106 E CA 0.364 56.782 56.400 0.030 0.000 0.946 106 E CB 0.131 29.834 29.700 0.005 0.000 0.928 106 E HN -0.504 7.745 8.360 0.112 0.178 0.494 107 E N 6.157 126.362 120.200 0.007 0.000 2.047 107 E HA -0.341 nan 4.350 nan 0.000 0.191 107 E C 0.671 177.260 176.600 -0.018 0.000 0.987 107 E CA 2.023 58.422 56.400 -0.002 0.000 0.799 107 E CB -0.088 29.616 29.700 0.007 0.000 0.752 107 E HN 0.320 8.690 8.360 0.017 0.000 0.449 108 N N 1.335 120.024 118.700 -0.020 0.000 2.400 108 N HA -0.136 nan 4.740 nan 0.000 0.278 108 N C 0.435 175.914 175.510 -0.052 0.000 1.247 108 N CA 0.165 53.197 53.050 -0.029 0.000 0.970 108 N CB -0.463 38.011 38.487 -0.022 0.000 1.312 108 N HN -0.665 7.923 8.380 -0.012 -0.216 0.488 109 Q N 4.578 124.343 119.800 -0.059 0.000 2.541 109 Q HA -0.238 nan 4.340 nan 0.000 0.215 109 Q C 1.546 177.492 176.000 -0.090 0.000 0.977 109 Q CA 1.824 57.573 55.803 -0.089 0.000 0.934 109 Q CB -0.553 28.138 28.738 -0.078 0.000 0.988 109 Q HN 0.169 8.412 8.270 -0.045 0.000 0.521 110 D N 1.074 121.436 120.400 -0.063 0.000 2.232 110 D HA -0.109 nan 4.640 nan 0.000 0.220 110 D C 1.555 177.823 176.300 -0.053 0.000 0.982 110 D CA 2.700 56.670 54.000 -0.051 0.000 0.892 110 D CB 0.630 41.410 40.800 -0.033 0.000 1.040 110 D HN -0.098 8.434 8.370 -0.051 -0.193 0.463 111 L N 0.617 121.815 121.223 -0.043 0.000 1.990 111 L HA -0.395 nan 4.340 nan 0.000 0.213 111 L C 1.331 178.175 176.870 -0.044 0.000 1.072 111 L CA 3.049 57.869 54.840 -0.034 0.000 0.755 111 L CB -0.121 41.923 42.059 -0.026 0.000 0.889 111 L HN -0.369 8.181 8.230 -0.039 -0.343 0.432 112 K N -1.885 118.467 120.400 -0.079 0.000 2.000 112 K HA -0.523 nan 4.320 nan 0.000 0.218 112 K C 1.489 177.964 176.600 -0.208 0.000 1.053 112 K CA 3.833 60.033 56.287 -0.144 0.000 0.946 112 K CB -0.450 31.901 32.500 -0.249 0.000 0.723 112 K HN -0.055 8.149 8.250 -0.077 0.000 0.446 113 E N -1.981 118.069 120.200 -0.251 0.000 2.219 113 E HA -0.296 nan 4.350 nan 0.000 0.198 113 E C 2.766 179.351 176.600 -0.025 0.000 0.998 113 E CA 2.897 59.184 56.400 -0.189 0.000 0.818 113 E CB -0.569 29.046 29.700 -0.142 0.000 0.741 113 E HN -0.474 7.754 8.360 -0.221 0.000 0.477 114 R N -1.975 118.517 120.500 -0.015 0.000 2.127 114 R HA -0.025 nan 4.340 nan 0.000 0.217 114 R C 2.588 178.910 176.300 0.037 0.000 1.074 114 R CA 2.632 58.741 56.100 0.014 0.000 0.991 114 R CB 0.022 30.320 30.300 -0.004 0.000 0.895 114 R HN -0.329 7.767 8.270 -0.043 0.149 0.450 115 T N 4.236 118.820 114.554 0.049 0.000 2.812 115 T HA -0.109 nan 4.350 nan 0.000 0.264 115 T C 1.869 176.605 174.700 0.060 0.000 1.042 115 T CA 5.061 67.179 62.100 0.029 0.000 1.140 115 T CB -0.567 68.312 68.868 0.019 0.000 0.870 115 T HN 0.285 8.444 8.240 0.040 0.105 0.445 116 F N 0.804 120.681 119.950 -0.121 0.000 2.120 116 F HA -0.418 nan 4.527 nan 0.000 0.300 116 F C 1.622 177.421 175.800 -0.001 0.000 1.095 116 F CA 2.793 60.763 58.000 -0.051 0.000 1.249 116 F CB -0.874 38.146 39.000 0.033 0.000 0.995 116 F HN 0.552 9.114 8.300 0.437 0.000 0.480 117 N N -1.344 117.476 118.700 0.201 0.000 2.069 117 N HA -0.395 nan 4.740 nan 0.000 0.191 117 N C 2.107 177.661 175.510 0.073 0.000 1.031 117 N CA 3.714 56.837 53.050 0.123 0.000 0.852 117 N CB -0.261 38.277 38.487 0.084 0.000 1.018 117 N HN -0.680 7.826 8.380 0.208 -0.001 0.423 118 D N 0.928 121.347 120.400 0.031 0.000 2.078 118 D HA -0.237 nan 4.640 nan 0.000 0.193 118 D C 2.173 178.471 176.300 -0.004 0.000 0.990 118 D CA 3.135 57.139 54.000 0.007 0.000 0.827 118 D CB 0.091 40.878 40.800 -0.022 0.000 0.975 118 D HN -0.658 7.647 8.370 0.030 0.083 0.451 119 L N 0.057 121.216 121.223 -0.106 0.000 1.978 119 L HA -0.340 nan 4.340 nan 0.000 0.218 119 L C 2.366 179.296 176.870 0.099 0.000 1.075 119 L CA 3.183 57.916 54.840 -0.178 0.000 0.767 119 L CB -0.839 40.756 42.059 -0.773 0.000 0.890 119 L HN 0.162 8.301 8.230 -0.152 0.000 0.434 120 L N -3.052 118.254 121.223 0.138 0.000 2.261 120 L HA -0.239 nan 4.340 nan 0.000 0.216 120 L C 1.918 178.893 176.870 0.174 0.000 1.114 120 L CA 3.117 58.103 54.840 0.244 0.000 0.777 120 L CB -1.170 41.031 42.059 0.237 0.000 0.910 120 L HN 0.191 8.460 8.230 0.065 0.000 0.440 121 T N -8.564 106.064 114.554 0.124 0.000 2.971 121 T HA 0.073 nan 4.350 nan 0.000 0.252 121 T C 1.240 175.988 174.700 0.081 0.000 1.022 121 T CA 0.619 62.774 62.100 0.093 0.000 0.980 121 T CB 1.332 70.244 68.868 0.073 0.000 1.044 121 T HN -0.412 7.741 8.240 0.106 0.151 0.501 122 R N 0.365 120.924 120.500 0.099 0.000 2.140 122 R HA 0.294 nan 4.340 nan 0.000 0.200 122 R C 1.668 178.091 176.300 0.205 0.000 1.069 122 R CA 1.492 57.664 56.100 0.120 0.000 1.088 122 R CB 0.934 31.293 30.300 0.098 0.000 1.012 122 R HN 0.353 8.592 8.270 0.104 0.092 0.500 123 Q N -0.053 119.881 119.800 0.223 0.000 2.123 123 Q HA -0.072 nan 4.340 nan 0.000 0.196 123 Q C 2.424 178.530 176.000 0.175 0.000 0.958 123 Q CA 2.607 58.597 55.803 0.311 0.000 0.841 123 Q CB -0.192 28.768 28.738 0.370 0.000 0.915 123 Q HN -0.472 7.907 8.270 0.181 0.000 0.455 124 A N 0.470 123.361 122.820 0.118 0.000 1.903 124 A HA -0.209 nan 4.320 nan 0.000 0.219 124 A C -1.078 176.407 177.584 -0.164 0.000 1.191 124 A CA 4.908 56.841 52.037 -0.174 0.000 0.638 124 A CB -2.483 16.557 19.000 0.067 0.000 0.823 124 A HN 0.022 8.342 8.150 0.284 0.000 0.451 125 P HA -0.228 nan 4.420 nan 0.000 0.219 125 P C 1.863 179.045 177.300 -0.196 0.000 1.146 125 P CA 3.044 66.079 63.100 -0.107 0.000 0.808 125 P CB -0.322 31.293 31.700 -0.140 0.000 0.779 126 H N -1.775 117.255 119.070 -0.068 0.000 2.372 126 H HA -0.175 nan 4.556 nan 0.000 0.301 126 H C 2.403 177.641 175.328 -0.150 0.000 1.065 126 H CA 4.097 60.099 56.048 -0.076 0.000 1.364 126 H CB 0.028 29.760 29.762 -0.050 0.000 1.406 126 H HN -0.163 7.919 8.280 -0.104 0.136 0.521 127 L N 0.221 121.367 121.223 -0.129 0.000 2.027 127 L HA -0.344 nan 4.340 nan 0.000 0.206 127 L C 1.312 178.007 176.870 -0.291 0.000 1.074 127 L CA 3.367 58.051 54.840 -0.260 0.000 0.745 127 L CB -0.317 41.417 42.059 -0.542 0.000 0.898 127 L HN -0.587 7.552 8.230 -0.151 0.000 0.433 128 L N -3.040 117.961 121.223 -0.369 0.000 2.083 128 L HA -0.489 nan 4.340 nan 0.000 0.209 128 L C 2.141 178.670 176.870 -0.569 0.000 1.083 128 L CA 3.449 57.937 54.840 -0.588 0.000 0.752 128 L CB -0.629 40.896 42.059 -0.889 0.000 0.899 128 L HN 0.528 8.551 8.230 -0.345 0.000 0.433 129 K N -0.500 119.725 120.400 -0.292 0.000 2.103 129 K HA -0.320 nan 4.320 nan 0.000 0.204 129 K C 2.056 178.617 176.600 -0.065 0.000 1.052 129 K CA 3.143 59.383 56.287 -0.077 0.000 0.945 129 K CB -0.829 31.697 32.500 0.044 0.000 0.722 129 K HN -0.370 7.747 8.250 -0.223 0.000 0.443 130 D N 1.665 122.016 120.400 -0.081 0.000 2.117 130 D HA -0.201 nan 4.640 nan 0.000 0.198 130 D C 2.453 178.719 176.300 -0.056 0.000 0.982 130 D CA 3.227 57.195 54.000 -0.052 0.000 0.828 130 D CB -0.394 40.366 40.800 -0.066 0.000 0.967 130 D HN -0.536 7.775 8.370 -0.098 0.000 0.464 131 L N -0.586 120.551 121.223 -0.142 0.000 2.046 131 L HA -0.318 nan 4.340 nan 0.000 0.208 131 L C 1.611 178.468 176.870 -0.022 0.000 1.077 131 L CA 3.195 57.956 54.840 -0.132 0.000 0.747 131 L CB -0.246 41.628 42.059 -0.309 0.000 0.896 131 L HN 0.148 8.259 8.230 -0.198 0.000 0.432 132 D N -1.539 118.791 120.400 -0.118 0.000 2.097 132 D HA -0.315 nan 4.640 nan 0.000 0.195 132 D C 2.251 178.555 176.300 0.007 0.000 0.989 132 D CA 3.908 57.874 54.000 -0.058 0.000 0.827 132 D CB 0.171 40.968 40.800 -0.004 0.000 0.966 132 D HN 0.225 8.366 8.370 -0.206 0.106 0.456 133 T N 1.024 115.592 114.554 0.023 0.000 2.746 133 T HA -0.266 nan 4.350 nan 0.000 0.267 133 T C 1.547 176.275 174.700 0.046 0.000 1.039 133 T CA 4.060 66.178 62.100 0.030 0.000 1.142 133 T CB -0.221 68.666 68.868 0.033 0.000 0.866 133 T HN -0.070 8.066 8.240 0.006 0.107 0.444 134 Y N 1.241 121.521 120.300 -0.033 0.000 2.114 134 Y HA -0.361 nan 4.550 nan 0.000 0.284 134 Y C 1.078 176.998 175.900 0.034 0.000 1.143 134 Y CA 2.115 60.205 58.100 -0.016 0.000 1.135 134 Y CB 0.427 38.853 38.460 -0.055 0.000 0.980 134 Y HN -0.227 7.975 8.280 0.175 0.183 0.499 135 L N -2.773 118.502 121.223 0.087 0.000 2.079 135 L HA -0.401 nan 4.340 nan 0.000 0.210 135 L C 1.255 178.036 176.870 -0.148 0.000 1.081 135 L CA 1.775 56.593 54.840 -0.037 0.000 0.752 135 L CB 0.041 42.057 42.059 -0.073 0.000 0.896 135 L HN -0.105 8.271 8.230 0.245 0.000 0.433 136 G N -1.368 107.370 108.800 -0.103 0.000 2.651 136 G HA2 -0.547 nan 3.960 nan 0.000 0.315 136 G HA3 -0.547 nan 3.960 nan 0.000 0.315 136 G C -0.384 174.455 174.900 -0.100 0.000 1.258 136 G CA 1.608 46.651 45.100 -0.094 0.000 1.002 136 G HN -0.155 8.006 8.290 -0.060 0.093 0.551 137 D N 2.705 123.046 120.400 -0.098 0.000 2.424 137 D HA 0.159 nan 4.640 nan 0.000 0.220 137 D C -0.026 176.209 176.300 -0.108 0.000 1.150 137 D CA -0.449 53.494 54.000 -0.096 0.000 0.831 137 D CB -0.306 40.452 40.800 -0.070 0.000 0.981 137 D HN 0.171 8.484 8.370 -0.096 0.000 0.500 138 K N 0.676 121.001 120.400 -0.125 0.000 2.230 138 K HA -0.026 nan 4.320 nan 0.000 0.253 138 K C 0.211 176.711 176.600 -0.166 0.000 1.008 138 K CA 0.247 56.468 56.287 -0.110 0.000 0.910 138 K CB 0.544 32.982 32.500 -0.103 0.000 0.994 138 K HN -0.493 7.609 8.250 -0.140 0.064 0.495 139 E N -1.022 119.085 120.200 -0.155 0.000 2.112 139 E HA -0.110 nan 4.350 nan 0.000 0.190 139 E C 0.309 176.493 176.600 -0.693 0.000 0.979 139 E CA 2.839 59.003 56.400 -0.394 0.000 0.814 139 E CB 1.097 30.628 29.700 -0.282 0.000 0.762 139 E HN -0.066 8.265 8.360 -0.048 0.000 0.460 140 W N -5.180 116.041 121.300 -0.130 0.000 2.992 140 W HA 0.082 nan 4.660 nan 0.000 0.342 140 W C -0.006 176.409 176.519 -0.173 0.000 1.176 140 W CA -0.642 56.596 57.345 -0.178 0.000 1.118 140 W CB 2.068 31.448 29.460 -0.133 0.000 1.457 140 W HN -0.422 7.792 8.180 0.057 0.000 0.573 141 F N -1.944 118.095 119.950 0.149 0.000 2.087 141 F HA -0.361 nan 4.527 nan 0.000 0.299 141 F C 1.861 177.669 175.800 0.014 0.000 1.100 141 F CA 4.097 62.151 58.000 0.090 0.000 1.226 141 F CB 0.111 39.199 39.000 0.147 0.000 0.983 141 F HN 0.328 9.047 8.300 0.106 -0.356 0.479 142 I N -4.985 115.679 120.570 0.157 0.000 2.500 142 I HA -0.282 nan 4.170 nan 0.000 0.252 142 I C -0.098 175.982 176.117 -0.062 0.000 1.142 142 I CA 1.354 62.641 61.300 -0.022 0.000 1.451 142 I CB 0.338 38.192 38.000 -0.243 0.000 1.093 142 I HN 0.062 8.359 8.210 0.144 0.000 0.430 143 G N -3.271 105.510 108.800 -0.030 0.000 2.341 143 G HA2 -0.082 nan 3.960 nan 0.000 0.059 143 G HA3 -0.082 nan 3.960 nan 0.000 0.059 143 G C -1.544 173.461 174.900 0.174 0.000 0.897 143 G CA 0.037 45.164 45.100 0.044 0.000 1.142 143 G HN -0.463 7.840 8.290 0.022 0.000 0.433 144 N N 0.692 119.541 118.700 0.249 0.000 2.251 144 N HA 0.138 nan 4.740 nan 0.000 0.217 144 N C -1.360 174.406 175.510 0.427 0.000 1.124 144 N CA 0.140 53.408 53.050 0.363 0.000 0.843 144 N CB 1.189 39.828 38.487 0.254 0.000 1.024 144 N HN 0.318 8.853 8.380 0.259 0.000 0.501 145 Y N -6.055 114.292 120.300 0.078 0.000 2.504 145 Y HA 0.134 nan 4.550 nan 0.000 0.344 145 Y C -2.081 173.432 175.900 -0.645 0.000 1.023 145 Y CA -1.795 56.143 58.100 -0.269 0.000 1.020 145 Y CB 1.169 39.546 38.460 -0.139 0.000 1.282 145 Y HN -0.716 7.487 8.280 -0.022 0.064 0.454 146 V N 3.971 123.238 119.914 -1.079 0.000 2.637 146 V HA 0.073 nan 4.120 nan 0.000 0.296 146 V C -0.534 175.204 176.094 -0.593 0.000 1.046 146 V CA -0.248 61.371 62.300 -1.136 0.000 1.066 146 V CB 0.376 31.421 31.823 -1.296 0.000 0.968 146 V HN 0.158 7.815 8.190 -0.889 0.000 0.483 147 T N 1.458 115.709 114.554 -0.505 0.000 2.907 147 T HA 0.636 nan 4.350 nan 0.000 0.290 147 T C 0.482 174.882 174.700 -0.500 0.000 1.066 147 T CA -1.837 60.037 62.100 -0.378 0.000 1.012 147 T CB 3.129 71.848 68.868 -0.249 0.000 1.184 147 T HN 0.131 8.447 8.240 -0.415 -0.325 0.522 148 W N -1.074 119.875 121.300 -0.586 0.000 2.721 148 W HA -0.154 nan 4.660 nan 0.000 0.245 148 W C 0.108 176.536 176.519 -0.153 0.000 1.276 148 W CA 1.282 58.292 57.345 -0.559 0.000 1.342 148 W CB -0.972 28.279 29.460 -0.349 0.000 1.135 148 W HN 0.418 8.574 8.180 0.119 0.096 0.654 149 A N 1.586 124.156 122.820 -0.417 0.000 1.898 149 A HA -0.372 nan 4.320 nan 0.000 0.216 149 A C 1.575 179.315 177.584 0.260 0.000 1.181 149 A CA 3.083 54.968 52.037 -0.253 0.000 0.620 149 A CB -0.355 18.493 19.000 -0.253 0.000 0.819 149 A HN -0.399 7.437 8.150 -0.425 0.059 0.442 150 D N -0.544 120.050 120.400 0.324 0.000 2.144 150 D HA -0.236 nan 4.640 nan 0.000 0.200 150 D C 2.454 179.132 176.300 0.630 0.000 0.978 150 D CA 3.334 57.649 54.000 0.524 0.000 0.833 150 D CB -0.353 40.731 40.800 0.473 0.000 0.961 150 D HN -0.619 7.817 8.370 0.110 0.000 0.470 151 F N -0.114 120.036 119.950 0.334 0.000 2.134 151 F HA -0.293 nan 4.527 nan 0.000 0.299 151 F C 2.047 177.995 175.800 0.246 0.000 1.097 151 F CA 1.455 59.669 58.000 0.356 0.000 1.264 151 F CB -1.142 38.082 39.000 0.374 0.000 1.001 151 F HN -0.780 7.733 8.300 0.354 0.000 0.479 152 Y N -0.609 119.872 120.300 0.301 0.000 2.224 152 Y HA -0.412 nan 4.550 nan 0.000 0.289 152 Y C 1.762 177.774 175.900 0.187 0.000 1.146 152 Y CA 3.122 61.304 58.100 0.136 0.000 1.182 152 Y CB -0.056 38.419 38.460 0.026 0.000 0.983 152 Y HN -0.327 8.209 8.280 0.551 0.074 0.524 153 W N -0.853 120.585 121.300 0.230 0.000 2.363 153 W HA -0.492 nan 4.660 nan 0.000 0.296 153 W C 1.297 177.874 176.519 0.096 0.000 1.212 153 W CA 2.331 59.784 57.345 0.179 0.000 1.260 153 W CB 0.038 29.726 29.460 0.381 0.000 1.131 153 W HN 0.065 8.553 8.180 0.650 0.083 0.530 154 D N 0.568 120.951 120.400 -0.029 0.000 2.117 154 D HA -0.311 nan 4.640 nan 0.000 0.198 154 D C 2.056 178.204 176.300 -0.254 0.000 0.982 154 D CA 3.625 57.526 54.000 -0.164 0.000 0.828 154 D CB 0.005 40.908 40.800 0.171 0.000 0.967 154 D HN -0.494 7.965 8.370 0.287 0.083 0.464 155 I N -0.339 120.073 120.570 -0.262 0.000 2.226 155 I HA -0.564 nan 4.170 nan 0.000 0.245 155 I C 1.794 177.682 176.117 -0.382 0.000 1.100 155 I CA 4.205 65.293 61.300 -0.354 0.000 1.374 155 I CB 0.053 37.799 38.000 -0.423 0.000 1.057 155 I HN -0.057 7.984 8.210 -0.165 0.070 0.413 156 C N -1.374 117.647 119.300 -0.466 0.000 2.446 156 C HA -0.321 nan 4.460 nan 0.000 0.277 156 C C 2.365 177.112 174.990 -0.404 0.000 1.275 156 C CA 4.227 62.998 59.018 -0.411 0.000 1.727 156 C CB -1.647 25.890 27.740 -0.339 0.000 2.010 156 C HN 0.422 8.366 8.230 -0.476 0.000 0.486 157 S N -0.288 115.002 115.700 -0.683 0.000 2.423 157 S HA -0.343 nan 4.470 nan 0.000 0.231 157 S C 2.051 176.434 174.600 -0.362 0.000 1.014 157 S CA 3.966 61.745 58.200 -0.702 0.000 0.965 157 S CB -0.917 61.523 63.200 -1.267 0.000 0.785 157 S HN 0.260 8.050 8.310 -0.867 0.000 0.495 158 T N 5.538 119.908 114.554 -0.306 0.000 2.674 158 T HA -0.282 nan 4.350 nan 0.000 0.265 158 T C 2.061 176.682 174.700 -0.133 0.000 1.039 158 T CA 4.846 66.842 62.100 -0.175 0.000 1.150 158 T CB -0.485 68.304 68.868 -0.132 0.000 0.864 158 T HN -0.363 7.641 8.240 -0.359 0.020 0.427 159 T N 4.691 119.152 114.554 -0.154 0.000 2.746 159 T HA -0.250 nan 4.350 nan 0.000 0.267 159 T C 1.958 176.614 174.700 -0.074 0.000 1.039 159 T CA 4.828 66.860 62.100 -0.114 0.000 1.142 159 T CB -0.662 68.101 68.868 -0.175 0.000 0.866 159 T HN -0.673 7.447 8.240 -0.199 0.000 0.444 160 L N 0.154 121.314 121.223 -0.105 0.000 2.079 160 L HA -0.385 nan 4.340 nan 0.000 0.210 160 L C 1.704 178.572 176.870 -0.003 0.000 1.081 160 L CA 3.401 58.211 54.840 -0.050 0.000 0.752 160 L CB -0.605 41.446 42.059 -0.013 0.000 0.896 160 L HN -0.201 7.937 8.230 -0.153 0.000 0.433 161 L N -2.940 118.265 121.223 -0.030 0.000 2.291 161 L HA -0.247 nan 4.340 nan 0.000 0.214 161 L C 1.724 178.604 176.870 0.016 0.000 1.120 161 L CA 2.569 57.409 54.840 -0.001 0.000 0.799 161 L CB -0.380 41.665 42.059 -0.023 0.000 0.925 161 L HN -0.125 8.048 8.230 -0.077 0.011 0.446 162 V N -1.217 118.704 119.914 0.011 0.000 2.548 162 V HA -0.278 nan 4.120 nan 0.000 0.249 162 V C 1.440 177.573 176.094 0.066 0.000 1.055 162 V CA 2.841 65.160 62.300 0.031 0.000 1.065 162 V CB -0.244 31.594 31.823 0.025 0.000 0.681 162 V HN -0.479 7.558 8.190 -0.010 0.148 0.462 163 L N -1.619 119.653 121.223 0.082 0.000 2.022 163 L HA -0.088 nan 4.340 nan 0.000 0.204 163 L C 0.867 177.807 176.870 0.117 0.000 1.076 163 L CA 2.025 56.943 54.840 0.130 0.000 0.749 163 L CB 0.599 42.741 42.059 0.138 0.000 0.903 163 L HN -0.590 7.548 8.230 0.055 0.125 0.439 164 K N -2.564 117.898 120.400 0.102 0.000 2.592 164 K HA 0.437 nan 4.320 nan 0.000 0.212 164 K C -1.595 175.051 176.600 0.077 0.000 1.013 164 K CA -3.083 53.262 56.287 0.098 0.000 1.034 164 K CB 1.185 33.758 32.500 0.122 0.000 1.292 164 K HN -0.039 8.267 8.250 0.092 0.000 0.521 165 P HA -0.264 nan 4.420 nan 0.000 0.218 165 P C -0.461 176.870 177.300 0.051 0.000 1.150 165 P CA 2.243 65.371 63.100 0.046 0.000 0.841 165 P CB -0.240 31.483 31.700 0.038 0.000 0.784 166 D N -5.645 114.790 120.400 0.058 0.000 2.342 166 D HA 0.012 nan 4.640 nan 0.000 0.221 166 D C 1.344 177.693 176.300 0.083 0.000 1.101 166 D CA -0.313 53.723 54.000 0.059 0.000 0.837 166 D CB -1.102 39.725 40.800 0.045 0.000 0.938 166 D HN 0.131 8.497 8.370 0.061 0.040 0.508 167 L N 2.247 123.531 121.223 0.103 0.000 2.081 167 L HA -0.295 nan 4.340 nan 0.000 0.212 167 L C 0.291 177.286 176.870 0.208 0.000 1.080 167 L CA 3.116 58.042 54.840 0.144 0.000 0.754 167 L CB 0.224 42.367 42.059 0.141 0.000 0.893 167 L HN 0.031 8.138 8.230 0.091 0.177 0.433 168 L N -5.238 116.103 121.223 0.198 0.000 2.592 168 L HA 0.035 nan 4.340 nan 0.000 0.227 168 L C 1.850 178.839 176.870 0.198 0.000 1.127 168 L CA -0.572 54.438 54.840 0.284 0.000 0.884 168 L CB -0.859 41.356 42.059 0.260 0.000 1.065 168 L HN -0.336 7.962 8.230 0.144 0.019 0.457 169 G N 1.784 110.643 108.800 0.099 0.000 2.503 169 G HA2 -0.323 nan 3.960 nan 0.000 0.221 169 G HA3 -0.323 nan 3.960 nan 0.000 0.221 169 G C 0.582 175.443 174.900 -0.065 0.000 1.131 169 G CA 2.462 47.574 45.100 0.021 0.000 0.756 169 G HN -0.230 7.956 8.290 0.103 0.166 0.572 170 I N -1.912 118.540 120.570 -0.196 0.000 3.684 170 I HA -0.010 nan 4.170 nan 0.000 0.304 170 I C -0.192 175.518 176.117 -0.678 0.000 1.278 170 I CA -0.952 60.066 61.300 -0.471 0.000 1.272 170 I CB -0.435 37.164 38.000 -0.668 0.000 1.029 170 I HN -0.299 7.807 8.210 -0.130 0.026 0.458 171 Y N 0.056 120.367 120.300 0.018 0.000 2.837 171 Y HA 0.376 nan 4.550 nan 0.000 0.356 171 Y C -1.850 174.061 175.900 0.019 0.000 1.035 171 Y CA -2.866 55.241 58.100 0.012 0.000 1.165 171 Y CB -0.184 38.290 38.460 0.023 0.000 1.147 171 Y HN -0.153 7.937 8.280 -0.007 0.185 0.628 172 P HA -0.184 nan 4.420 nan 0.000 0.218 172 P C 1.564 178.890 177.300 0.043 0.000 1.149 172 P CA 2.159 65.287 63.100 0.048 0.000 0.817 172 P CB 0.289 31.991 31.700 0.004 0.000 0.785 173 R N -1.999 118.521 120.500 0.033 0.000 2.075 173 R HA -0.230 nan 4.340 nan 0.000 0.232 173 R C 2.393 178.669 176.300 -0.041 0.000 1.126 173 R CA 3.508 59.593 56.100 -0.025 0.000 0.963 173 R CB -0.824 29.450 30.300 -0.043 0.000 0.858 173 R HN 0.275 8.560 8.270 0.052 0.017 0.435 174 L N -1.372 119.863 121.223 0.019 0.000 2.141 174 L HA -0.145 nan 4.340 nan 0.000 0.209 174 L C 2.287 179.319 176.870 0.270 0.000 1.094 174 L CA 2.394 57.249 54.840 0.024 0.000 0.763 174 L CB -0.999 41.073 42.059 0.023 0.000 0.908 174 L HN -0.607 7.677 8.230 0.090 0.000 0.437 175 V N -0.109 119.928 119.914 0.205 0.000 2.307 175 V HA -0.481 nan 4.120 nan 0.000 0.245 175 V C 1.867 178.025 176.094 0.107 0.000 1.045 175 V CA 4.878 67.284 62.300 0.176 0.000 1.024 175 V CB -0.938 30.955 31.823 0.117 0.000 0.651 175 V HN -0.073 8.115 8.190 0.170 0.104 0.449 176 S N 0.835 116.558 115.700 0.039 0.000 2.370 176 S HA -0.412 nan 4.470 nan 0.000 0.226 176 S C 1.887 176.458 174.600 -0.048 0.000 1.033 176 S CA 3.391 61.578 58.200 -0.022 0.000 1.011 176 S CB -0.042 63.117 63.200 -0.069 0.000 0.852 176 S HN 0.133 8.356 8.310 0.032 0.106 0.457 177 L N 2.519 123.706 121.223 -0.060 0.000 2.013 177 L HA -0.371 nan 4.340 nan 0.000 0.212 177 L C 0.981 177.921 176.870 0.117 0.000 1.073 177 L CA 2.935 57.722 54.840 -0.089 0.000 0.753 177 L CB -0.355 41.583 42.059 -0.201 0.000 0.890 177 L HN 0.050 8.245 8.230 -0.059 0.000 0.432 178 R N -2.093 118.567 120.500 0.267 0.000 2.115 178 R HA -0.378 nan 4.340 nan 0.000 0.230 178 R C 2.215 178.598 176.300 0.137 0.000 1.111 178 R CA 3.186 59.418 56.100 0.221 0.000 0.976 178 R CB -0.880 29.477 30.300 0.094 0.000 0.870 178 R HN -0.321 8.146 8.270 0.329 0.000 0.445 179 N N 0.830 119.585 118.700 0.092 0.000 2.120 179 N HA -0.224 nan 4.740 nan 0.000 0.188 179 N C 2.090 177.643 175.510 0.072 0.000 1.024 179 N CA 2.862 55.949 53.050 0.063 0.000 0.852 179 N CB -0.581 37.926 38.487 0.033 0.000 1.003 179 N HN -0.085 8.251 8.380 0.091 0.099 0.424 180 K N 0.560 120.980 120.400 0.033 0.000 2.032 180 K HA -0.322 nan 4.320 nan 0.000 0.209 180 K C 2.216 178.973 176.600 0.261 0.000 1.048 180 K CA 3.514 59.821 56.287 0.032 0.000 0.927 180 K CB 0.057 32.376 32.500 -0.302 0.000 0.712 180 K HN -0.044 8.202 8.250 -0.007 0.000 0.441 181 V N -1.343 118.780 119.914 0.349 0.000 2.332 181 V HA -0.351 nan 4.120 nan 0.000 0.248 181 V C 2.974 179.232 176.094 0.272 0.000 1.055 181 V CA 3.986 66.567 62.300 0.468 0.000 1.038 181 V CB -0.724 31.389 31.823 0.483 0.000 0.651 181 V HN -0.164 8.184 8.190 0.263 0.000 0.450 182 Q N -2.017 117.896 119.800 0.188 0.000 2.297 182 Q HA -0.267 nan 4.340 nan 0.000 0.204 182 Q C 1.642 177.701 176.000 0.097 0.000 0.962 182 Q CA 2.511 58.381 55.803 0.111 0.000 0.879 182 Q CB -0.214 28.575 28.738 0.084 0.000 0.947 182 Q HN 0.085 8.381 8.270 0.184 0.084 0.462 183 A N -1.110 121.788 122.820 0.130 0.000 2.072 183 A HA -0.065 nan 4.320 nan 0.000 0.216 183 A C -0.227 177.441 177.584 0.141 0.000 1.156 183 A CA 0.227 52.334 52.037 0.117 0.000 0.701 183 A CB -0.070 18.997 19.000 0.111 0.000 0.816 183 A HN -0.650 7.438 8.150 0.157 0.156 0.458 184 I N 0.829 121.517 120.570 0.197 0.000 2.741 184 I HA -0.119 nan 4.170 nan 0.000 0.288 184 I C -1.233 174.960 176.117 0.127 0.000 1.192 184 I CA -1.333 60.093 61.300 0.210 0.000 1.426 184 I CB -0.230 37.952 38.000 0.303 0.000 1.367 184 I HN -0.758 7.557 8.210 0.230 0.033 0.563 185 P HA -0.328 nan 4.420 nan 0.000 0.215 185 P C 0.782 178.110 177.300 0.046 0.000 1.163 185 P CA 3.341 66.476 63.100 0.059 0.000 0.894 185 P CB -0.313 31.412 31.700 0.042 0.000 0.791 186 A N -4.557 118.286 122.820 0.039 0.000 1.940 186 A HA -0.163 nan 4.320 nan 0.000 0.219 186 A C 2.509 180.113 177.584 0.033 0.000 1.176 186 A CA 2.797 54.851 52.037 0.028 0.000 0.631 186 A CB -0.791 18.201 19.000 -0.014 0.000 0.814 186 A HN 0.361 8.534 8.150 0.039 0.000 0.446 187 I N -1.796 118.771 120.570 -0.005 0.000 2.233 187 I HA -0.323 nan 4.170 nan 0.000 0.243 187 I C 2.055 178.148 176.117 -0.039 0.000 1.093 187 I CA 0.843 62.062 61.300 -0.135 0.000 1.380 187 I CB -1.506 36.342 38.000 -0.253 0.000 1.067 187 I HN -0.532 7.689 8.210 0.044 0.015 0.413 188 S N 1.051 116.753 115.700 0.004 0.000 2.374 188 S HA -0.390 nan 4.470 nan 0.000 0.227 188 S C 2.343 176.949 174.600 0.011 0.000 1.037 188 S CA 4.186 62.391 58.200 0.009 0.000 1.024 188 S CB -0.590 62.625 63.200 0.026 0.000 0.861 188 S HN 0.336 8.660 8.310 0.023 0.000 0.456 189 A N 1.075 123.922 122.820 0.045 0.000 1.902 189 A HA -0.170 nan 4.320 nan 0.000 0.217 189 A C 1.337 178.982 177.584 0.101 0.000 1.181 189 A CA 2.942 55.016 52.037 0.062 0.000 0.623 189 A CB -0.908 18.139 19.000 0.079 0.000 0.818 189 A HN -0.048 8.125 8.150 0.049 0.006 0.443 190 W N -0.401 120.860 121.300 -0.065 0.000 2.354 190 W HA -0.441 nan 4.660 nan 0.000 0.315 190 W C 1.747 178.244 176.519 -0.037 0.000 1.206 190 W CA 2.619 59.931 57.345 -0.054 0.000 1.290 190 W CB 0.424 29.808 29.460 -0.127 0.000 1.152 190 W HN -0.624 7.627 8.180 0.235 0.069 0.489 191 I N -1.567 118.839 120.570 -0.273 0.000 2.194 191 I HA -0.617 nan 4.170 nan 0.000 0.246 191 I C 2.399 178.336 176.117 -0.300 0.000 1.093 191 I CA 3.920 65.021 61.300 -0.331 0.000 1.355 191 I CB -0.155 37.770 38.000 -0.125 0.000 1.046 191 I HN 0.195 8.373 8.210 -0.053 0.000 0.413 192 L N -2.649 118.463 121.223 -0.186 0.000 2.093 192 L HA -0.267 nan 4.340 nan 0.000 0.208 192 L C 1.621 178.384 176.870 -0.178 0.000 1.085 192 L CA 2.420 57.175 54.840 -0.141 0.000 0.755 192 L CB 0.155 42.172 42.059 -0.071 0.000 0.904 192 L HN -0.333 7.822 8.230 -0.125 0.000 0.435 193 K N -3.715 116.556 120.400 -0.214 0.000 2.314 193 K HA -0.066 nan 4.320 nan 0.000 0.198 193 K C 0.824 177.206 176.600 -0.365 0.000 1.045 193 K CA 0.359 56.528 56.287 -0.196 0.000 0.988 193 K CB 0.354 32.825 32.500 -0.049 0.000 0.783 193 K HN -0.301 7.749 8.250 -0.201 0.080 0.484 194 R N 2.617 122.660 120.500 -0.761 0.000 2.570 194 R HA 0.084 nan 4.340 nan 0.000 0.277 194 R C -1.981 174.096 176.300 -0.372 0.000 1.039 194 R CA -1.416 54.132 56.100 -0.919 0.000 1.065 194 R CB -0.231 29.177 30.300 -1.486 0.000 0.964 194 R HN -0.208 7.531 8.270 -0.821 0.038 0.428 195 P HA -0.011 nan 4.420 nan 0.000 0.263 195 P C -1.871 175.385 177.300 -0.073 0.000 1.195 195 P CA 0.153 63.206 63.100 -0.077 0.000 0.762 195 P CB 0.428 32.131 31.700 0.005 0.000 0.799 196 Q N 1.869 121.631 119.800 -0.062 0.000 2.271 196 Q HA -0.024 nan 4.340 nan 0.000 0.273 196 Q C -0.425 175.560 176.000 -0.024 0.000 1.051 196 Q CA 1.294 57.068 55.803 -0.049 0.000 0.901 196 Q CB 0.721 29.433 28.738 -0.044 0.000 1.174 196 Q HN 0.114 8.349 8.270 -0.058 0.000 0.385 197 T N 3.335 117.878 114.554 -0.018 0.000 2.868 197 T HA 0.232 nan 4.350 nan 0.000 0.306 197 T C -0.418 174.278 174.700 -0.008 0.000 1.224 197 T CA -0.383 61.714 62.100 -0.005 0.000 1.012 197 T CB 1.678 70.554 68.868 0.014 0.000 1.221 197 T HN 0.059 8.284 8.240 -0.026 0.000 0.499 198 K N 4.556 124.952 120.400 -0.006 0.000 2.044 198 K HA -0.072 nan 4.320 nan 0.000 0.204 198 K C -0.008 176.586 176.600 -0.009 0.000 1.049 198 K CA 2.171 58.457 56.287 -0.002 0.000 0.945 198 K CB 0.525 33.030 32.500 0.008 0.000 0.724 198 K HN 0.449 8.695 8.250 -0.006 0.000 0.440 199 L N 0.000 121.210 121.223 -0.022 0.000 2.949 199 L HA 0.000 nan 4.340 nan 0.000 0.249 199 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 199 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 199 L HN 0.000 8.219 8.230 -0.018 0.000 0.502