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 2hk8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 4.091 124.672 120.570 0.019 0.000 2.337 2 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 2 I C -0.359 175.768 176.117 0.017 0.000 1.046 2 I CA -0.185 61.128 61.300 0.021 0.000 1.324 2 I CB 0.523 38.535 38.000 0.021 0.000 1.409 2 I HN 0.388 nan 8.210 nan 0.000 0.494 3 N N 4.537 123.248 118.700 0.018 0.000 3.102 3 N HA 0.513 5.253 4.740 -0.000 0.000 0.299 3 N C 0.268 175.786 175.510 0.012 0.000 1.482 3 N CA -0.785 52.273 53.050 0.013 0.000 0.785 3 N CB 0.823 39.318 38.487 0.012 0.000 1.680 3 N HN 0.357 nan 8.380 nan 0.000 0.594 4 A N -1.259 121.566 122.820 0.008 0.000 2.248 4 A HA -0.062 4.258 4.320 -0.000 0.000 0.210 4 A C 0.955 178.542 177.584 0.004 0.000 1.174 4 A CA 0.813 52.852 52.037 0.004 0.000 0.750 4 A CB -0.607 18.393 19.000 0.001 0.000 0.780 4 A HN 0.566 nan 8.150 nan 0.000 0.478 5 Q N -0.637 119.169 119.800 0.010 0.000 2.281 5 Q HA 0.053 4.393 4.340 -0.000 0.000 0.215 5 Q C -0.162 175.851 176.000 0.021 0.000 0.867 5 Q CA 0.166 55.976 55.803 0.012 0.000 0.940 5 Q CB 0.018 28.764 28.738 0.014 0.000 1.111 5 Q HN 0.470 nan 8.270 nan 0.000 0.513 6 T N 3.186 117.756 114.554 0.026 0.000 2.871 6 T HA 0.046 4.396 4.350 -0.000 0.000 0.296 6 T C 0.332 175.057 174.700 0.042 0.000 0.998 6 T CA 0.530 62.656 62.100 0.043 0.000 1.162 6 T CB 0.446 69.340 68.868 0.044 0.000 0.947 6 T HN 0.127 nan 8.240 nan 0.000 0.536 7 Q N 1.350 121.191 119.800 0.068 0.000 2.212 7 Q HA 0.649 4.989 4.340 -0.000 0.000 0.238 7 Q C -0.718 175.322 176.000 0.067 0.000 0.955 7 Q CA -0.985 54.840 55.803 0.038 0.000 0.906 7 Q CB 1.200 29.962 28.738 0.040 0.000 1.215 7 Q HN 0.415 nan 8.270 nan 0.000 0.478 8 L N 1.065 122.247 121.223 -0.068 0.000 2.346 8 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 8 L C -1.845 174.860 176.870 -0.275 0.000 1.006 8 L CA -0.292 54.526 54.840 -0.037 0.000 0.817 8 L CB 1.051 43.101 42.059 -0.016 0.000 1.272 8 L HN 0.514 nan 8.230 nan 0.000 0.421 9 Y N 2.727 122.935 120.300 -0.152 0.000 2.634 9 Y HA 0.932 5.481 4.550 -0.000 0.000 0.340 9 Y C 0.559 176.182 175.900 -0.462 0.000 1.058 9 Y CA -0.287 57.606 58.100 -0.345 0.000 1.081 9 Y CB 2.414 40.669 38.460 -0.341 0.000 1.295 9 Y HN 0.750 nan 8.280 nan 0.000 0.487 10 G N -0.489 107.943 108.800 -0.614 0.000 2.342 10 G HA2 0.440 4.400 3.960 -0.000 0.000 0.297 10 G HA3 0.440 4.400 3.960 -0.000 0.000 0.297 10 G C -2.459 172.098 174.900 -0.572 0.000 1.313 10 G CA -0.577 43.988 45.100 -0.891 0.000 0.830 10 G HN 0.652 nan 8.290 nan 0.000 0.506 11 V N 0.786 120.570 119.914 -0.216 0.000 2.540 11 V HA 0.785 4.904 4.120 -0.000 0.000 0.302 11 V C -0.173 176.108 176.094 0.310 0.000 1.035 11 V CA -0.891 61.512 62.300 0.172 0.000 0.873 11 V CB 1.214 33.227 31.823 0.316 0.000 0.992 11 V HN 1.027 nan 8.190 nan 0.000 0.428 12 I N 4.390 125.189 120.570 0.381 0.000 2.525 12 I HA 1.081 5.251 4.170 -0.000 0.000 0.301 12 I C 0.080 176.527 176.117 0.550 0.000 0.992 12 I CA -0.177 61.414 61.300 0.485 0.000 1.162 12 I CB 1.854 40.129 38.000 0.458 0.000 1.332 12 I HN 0.850 nan 8.210 nan 0.000 0.458 13 G N 3.976 113.155 108.800 0.633 0.000 2.349 13 G HA2 0.513 4.472 3.960 -0.000 0.000 0.294 13 G HA3 0.513 4.472 3.960 -0.000 0.000 0.294 13 G C -2.264 172.955 174.900 0.531 0.000 1.380 13 G CA -0.649 44.786 45.100 0.558 0.000 0.811 13 G HN 0.676 nan 8.290 nan 0.000 0.519 14 F N 2.248 122.243 119.950 0.074 0.000 3.164 14 F HA 0.535 5.062 4.527 -0.000 0.000 0.375 14 F C -2.237 173.560 175.800 -0.006 0.000 1.257 14 F CA -1.108 56.924 58.000 0.053 0.000 1.171 14 F CB 2.200 41.228 39.000 0.046 0.000 1.588 14 F HN 0.443 nan 8.300 nan 0.000 0.604 15 P HA 0.385 nan 4.420 nan 0.000 0.279 15 P C -0.396 176.878 177.300 -0.043 0.000 1.276 15 P CA -0.261 62.696 63.100 -0.239 0.000 0.801 15 P CB 2.814 34.373 31.700 -0.235 0.000 1.127 16 V N -0.587 119.285 119.914 -0.069 0.000 3.443 16 V HA 0.093 4.213 4.120 -0.000 0.000 0.277 16 V C 1.756 177.796 176.094 -0.090 0.000 1.648 16 V CA 0.303 62.605 62.300 0.002 0.000 1.058 16 V CB -0.200 31.684 31.823 0.101 0.000 0.877 16 V HN 0.298 nan 8.190 nan 0.000 0.417 17 K N 0.688 120.946 120.400 -0.237 0.000 2.362 17 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 17 K C 1.324 177.670 176.600 -0.423 0.000 1.045 17 K CA 1.714 57.777 56.287 -0.373 0.000 0.936 17 K CB -0.266 31.910 32.500 -0.542 0.000 0.747 17 K HN 0.688 nan 8.250 nan 0.000 0.467 18 H N -1.785 117.260 119.070 -0.043 0.000 2.581 18 H HA 0.203 4.759 4.556 -0.000 0.000 0.275 18 H C -0.080 175.204 175.328 -0.074 0.000 1.126 18 H CA -0.227 55.785 56.048 -0.060 0.000 1.097 18 H CB 0.163 29.881 29.762 -0.072 0.000 1.626 18 H HN -0.038 nan 8.280 nan 0.000 0.565 19 S N 0.834 116.551 115.700 0.028 0.000 2.572 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 19 S C 1.363 175.966 174.600 0.004 0.000 1.341 19 S CA -0.470 57.746 58.200 0.028 0.000 1.043 19 S CB 0.513 63.757 63.200 0.073 0.000 0.887 19 S HN 0.376 nan 8.310 nan 0.000 0.516 20 L N 3.829 125.061 121.223 0.015 0.000 2.554 20 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 20 L C 2.395 179.179 176.870 -0.144 0.000 1.104 20 L CA 0.082 54.938 54.840 0.026 0.000 0.866 20 L CB -0.421 41.717 42.059 0.130 0.000 1.047 20 L HN 0.628 nan 8.230 nan 0.000 0.468 21 S N 1.115 116.657 115.700 -0.262 0.000 2.365 21 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 21 S C -0.543 173.406 174.600 -1.084 0.000 1.039 21 S CA 1.624 59.242 58.200 -0.971 0.000 1.033 21 S CB -0.987 62.021 63.200 -0.319 0.000 0.887 21 S HN 0.293 nan 8.310 nan 0.000 0.447 22 P HA -0.051 nan 4.420 nan 0.000 0.216 22 P C 1.545 178.655 177.300 -0.317 0.000 1.150 22 P CA 0.757 63.718 63.100 -0.231 0.000 0.837 22 P CB -0.103 31.617 31.700 0.033 0.000 0.786 23 V N -0.204 119.550 119.914 -0.266 0.000 2.261 23 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 23 V C 2.248 178.245 176.094 -0.161 0.000 1.047 23 V CA 2.342 64.550 62.300 -0.153 0.000 1.015 23 V CB -1.588 30.201 31.823 -0.057 0.000 0.642 23 V HN 0.109 nan 8.190 nan 0.000 0.446 24 F N 0.031 119.860 119.950 -0.203 0.000 2.367 24 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 24 F C 2.249 177.864 175.800 -0.307 0.000 1.094 24 F CA 0.789 58.637 58.000 -0.253 0.000 1.409 24 F CB -0.901 37.937 39.000 -0.271 0.000 1.064 24 F HN 0.027 nan 8.300 nan 0.000 0.528 25 Q N 1.374 120.742 119.800 -0.720 0.000 2.079 25 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 25 Q C 1.716 177.537 176.000 -0.298 0.000 0.974 25 Q CA 1.268 56.719 55.803 -0.587 0.000 0.840 25 Q CB -0.679 27.281 28.738 -1.297 0.000 0.898 25 Q HN 0.546 nan 8.270 nan 0.000 0.430 26 N N 0.501 119.057 118.700 -0.239 0.000 2.331 26 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 26 N C 1.613 177.072 175.510 -0.085 0.000 1.019 26 N CA 1.026 54.022 53.050 -0.090 0.000 0.881 26 N CB 0.006 38.464 38.487 -0.049 0.000 0.972 26 N HN 0.188 nan 8.380 nan 0.000 0.435 27 A N 1.340 124.092 122.820 -0.114 0.000 1.930 27 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 27 A C 2.339 179.845 177.584 -0.129 0.000 1.175 27 A CA 0.754 52.735 52.037 -0.093 0.000 0.627 27 A CB -0.563 18.381 19.000 -0.093 0.000 0.815 27 A HN 0.169 nan 8.150 nan 0.000 0.443 28 L N -0.663 120.406 121.223 -0.257 0.000 2.093 28 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 28 L C 2.406 179.069 176.870 -0.345 0.000 1.085 28 L CA 1.026 55.559 54.840 -0.510 0.000 0.755 28 L CB -0.536 40.924 42.059 -0.999 0.000 0.904 28 L HN 0.356 nan 8.230 nan 0.000 0.435 29 I N -0.453 120.047 120.570 -0.117 0.000 2.179 29 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 29 I C 2.795 178.969 176.117 0.095 0.000 1.088 29 I CA 1.224 62.596 61.300 0.120 0.000 1.357 29 I CB -0.322 37.736 38.000 0.096 0.000 1.051 29 I HN 0.185 nan 8.210 nan 0.000 0.409 30 R N -0.059 120.467 120.500 0.043 0.000 2.083 30 R HA -0.243 4.097 4.340 -0.000 0.000 0.237 30 R C 2.449 178.785 176.300 0.060 0.000 1.137 30 R CA 2.103 58.228 56.100 0.042 0.000 0.951 30 R CB -0.869 29.445 30.300 0.022 0.000 0.851 30 R HN 0.363 nan 8.270 nan 0.000 0.434 31 Y N 1.396 121.661 120.300 -0.058 0.000 2.128 31 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 31 Y C 2.267 178.166 175.900 -0.003 0.000 1.154 31 Y CA 1.636 59.705 58.100 -0.051 0.000 1.149 31 Y CB -0.348 38.049 38.460 -0.105 0.000 0.976 31 Y HN 0.069 nan 8.280 nan 0.000 0.505 32 A N -0.245 122.675 122.820 0.167 0.000 2.066 32 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 32 A C 2.019 179.629 177.584 0.045 0.000 1.157 32 A CA 1.235 53.359 52.037 0.146 0.000 0.670 32 A CB -1.422 17.836 19.000 0.431 0.000 0.804 32 A HN 1.163 nan 8.150 nan 0.000 0.453 33 G N -1.628 107.193 108.800 0.035 0.000 2.136 33 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 33 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 33 G C 0.099 175.030 174.900 0.053 0.000 0.989 33 G CA 0.298 45.409 45.100 0.019 0.000 0.682 33 G HN 0.437 nan 8.290 nan 0.000 0.522 34 L N 0.096 121.376 121.223 0.096 0.000 2.436 34 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 34 L C 0.831 177.751 176.870 0.083 0.000 1.168 34 L CA -0.610 54.288 54.840 0.098 0.000 0.815 34 L CB 0.712 42.847 42.059 0.128 0.000 1.109 34 L HN 0.179 nan 8.230 nan 0.000 0.462 35 N N 2.170 120.918 118.700 0.080 0.000 2.918 35 N HA 0.531 5.271 4.740 -0.000 0.000 0.247 35 N C -1.007 174.563 175.510 0.100 0.000 1.117 35 N CA -0.061 53.033 53.050 0.073 0.000 1.005 35 N CB 0.370 38.890 38.487 0.055 0.000 1.297 35 N HN 0.688 nan 8.380 nan 0.000 0.513 36 A N 0.671 123.560 122.820 0.115 0.000 2.581 36 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 36 A C -1.300 176.368 177.584 0.141 0.000 1.119 36 A CA -0.436 51.700 52.037 0.165 0.000 0.670 36 A CB 0.898 20.075 19.000 0.295 0.000 1.280 36 A HN 0.547 nan 8.150 nan 0.000 0.425 37 V N -2.376 117.646 119.914 0.181 0.000 3.049 37 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 37 V C -1.291 174.938 176.094 0.224 0.000 1.148 37 V CA -0.774 61.617 62.300 0.152 0.000 0.990 37 V CB 1.560 33.441 31.823 0.097 0.000 1.039 37 V HN 1.510 nan 8.190 nan 0.000 0.430 38 Y N 3.474 123.796 120.300 0.038 0.000 2.341 38 Y HA 0.842 5.392 4.550 -0.000 0.000 0.338 38 Y C -0.945 174.931 175.900 -0.040 0.000 0.965 38 Y CA -0.909 57.210 58.100 0.032 0.000 1.108 38 Y CB 1.549 39.997 38.460 -0.020 0.000 1.180 38 Y HN 0.840 nan 8.280 nan 0.000 0.458 39 L N 4.709 125.822 121.223 -0.183 0.000 2.279 39 L HA 0.919 5.259 4.340 -0.000 0.000 0.262 39 L C -0.601 175.963 176.870 -0.510 0.000 1.019 39 L CA -1.575 53.074 54.840 -0.320 0.000 0.823 39 L CB 1.918 43.673 42.059 -0.505 0.000 1.358 39 L HN 0.695 nan 8.230 nan 0.000 0.432 40 A N 0.827 123.363 122.820 -0.473 0.000 2.304 40 A HA 0.780 5.099 4.320 -0.000 0.000 0.323 40 A C -1.330 175.945 177.584 -0.514 0.000 1.195 40 A CA -0.214 51.636 52.037 -0.312 0.000 0.826 40 A CB 0.311 19.247 19.000 -0.106 0.000 1.184 40 A HN 0.432 nan 8.150 nan 0.000 0.496 41 F N 1.119 121.132 119.950 0.105 0.000 2.403 41 F HA 0.323 4.850 4.527 -0.000 0.000 0.355 41 F C 0.567 176.478 175.800 0.184 0.000 1.119 41 F CA -0.392 57.691 58.000 0.139 0.000 1.007 41 F CB 1.877 41.002 39.000 0.208 0.000 1.194 41 F HN 0.690 nan 8.300 nan 0.000 0.443 42 E N 5.322 125.698 120.200 0.292 0.000 1.996 42 E HA 0.355 4.704 4.350 -0.000 0.000 0.280 42 E C -0.898 175.949 176.600 0.411 0.000 1.092 42 E CA -0.174 56.409 56.400 0.306 0.000 0.862 42 E CB 0.403 30.183 29.700 0.134 0.000 1.066 42 E HN 0.592 nan 8.360 nan 0.000 0.396 43 I N 4.170 125.049 120.570 0.514 0.000 2.354 43 I HA 0.161 4.330 4.170 -0.000 0.000 0.292 43 I C -0.061 176.273 176.117 0.361 0.000 0.989 43 I CA -0.867 60.646 61.300 0.356 0.000 1.188 43 I CB 1.421 39.513 38.000 0.153 0.000 1.342 43 I HN 0.451 nan 8.210 nan 0.000 0.457 44 N N 8.156 126.916 118.700 0.101 0.000 2.454 44 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 44 N C -1.782 173.623 175.510 -0.173 0.000 1.218 44 N CA -0.663 52.216 53.050 -0.285 0.000 0.904 44 N CB 0.360 38.765 38.487 -0.137 0.000 1.065 44 N HN 0.340 nan 8.380 nan 0.000 0.462 45 P HA -0.248 nan 4.420 nan 0.000 0.219 45 P C 0.561 177.894 177.300 0.054 0.000 1.153 45 P CA 1.322 64.450 63.100 0.045 0.000 0.865 45 P CB 0.234 31.855 31.700 -0.132 0.000 0.788 46 E N -1.044 119.131 120.200 -0.041 0.000 2.435 46 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 46 E C 0.944 177.521 176.600 -0.038 0.000 1.029 46 E CA 0.547 56.930 56.400 -0.028 0.000 0.865 46 E CB -0.028 29.650 29.700 -0.036 0.000 0.833 46 E HN 0.406 nan 8.360 nan 0.000 0.510 47 E N 0.552 120.720 120.200 -0.053 0.000 2.444 47 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 47 E C 1.797 178.327 176.600 -0.116 0.000 1.041 47 E CA -0.177 56.180 56.400 -0.072 0.000 0.883 47 E CB 0.308 29.970 29.700 -0.063 0.000 1.024 47 E HN 0.292 nan 8.360 nan 0.000 0.470 48 L N 1.006 122.141 121.223 -0.147 0.000 2.013 48 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 48 L C 2.484 179.281 176.870 -0.122 0.000 1.073 48 L CA 1.433 56.116 54.840 -0.261 0.000 0.753 48 L CB -0.036 41.843 42.059 -0.299 0.000 0.890 48 L HN 0.011 nan 8.230 nan 0.000 0.432 49 K N 0.573 120.930 120.400 -0.071 0.000 2.026 49 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 49 K C 2.060 178.666 176.600 0.011 0.000 1.048 49 K CA 1.679 57.962 56.287 -0.006 0.000 0.929 49 K CB -0.094 32.394 32.500 -0.019 0.000 0.713 49 K HN 0.356 nan 8.250 nan 0.000 0.439 50 K N -0.100 120.268 120.400 -0.054 0.000 2.057 50 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 50 K C 2.172 178.668 176.600 -0.173 0.000 1.049 50 K CA 1.219 57.451 56.287 -0.092 0.000 0.931 50 K CB -0.143 32.301 32.500 -0.094 0.000 0.714 50 K HN 0.150 nan 8.250 nan 0.000 0.440 51 A N 1.094 123.782 122.820 -0.220 0.000 1.877 51 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 51 A C 2.006 179.273 177.584 -0.528 0.000 1.186 51 A CA 1.228 52.993 52.037 -0.452 0.000 0.620 51 A CB -0.753 18.013 19.000 -0.389 0.000 0.822 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 F N 0.975 120.771 119.950 -0.258 0.000 2.069 52 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 52 F C 2.320 178.094 175.800 -0.043 0.000 1.113 52 F CA 2.239 60.255 58.000 0.026 0.000 1.214 52 F CB -0.117 38.927 39.000 0.074 0.000 0.978 52 F HN 0.222 nan 8.300 nan 0.000 0.474 53 E N 0.128 120.322 120.200 -0.010 0.000 2.204 53 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 53 E C 2.482 178.933 176.600 -0.249 0.000 0.990 53 E CA 0.978 57.310 56.400 -0.114 0.000 0.821 53 E CB -1.009 28.673 29.700 -0.030 0.000 0.750 53 E HN 0.559 nan 8.360 nan 0.000 0.477 54 G N 0.366 108.958 108.800 -0.346 0.000 2.402 54 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 54 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 54 G C 1.306 175.924 174.900 -0.471 0.000 1.162 54 G CA 0.304 45.151 45.100 -0.420 0.000 0.777 54 G HN 0.155 nan 8.290 nan 0.000 0.539 55 F N 1.504 121.148 119.950 -0.510 0.000 2.161 55 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 55 F C 2.659 177.941 175.800 -0.864 0.000 1.089 55 F CA 1.283 58.831 58.000 -0.752 0.000 1.282 55 F CB -0.274 38.152 39.000 -0.958 0.000 1.010 55 F HN 0.127 nan 8.300 nan 0.000 0.485 56 K N -0.098 119.970 120.400 -0.554 0.000 2.025 56 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 56 K C 2.390 178.824 176.600 -0.277 0.000 1.049 56 K CA 1.220 57.248 56.287 -0.432 0.000 0.933 56 K CB -0.584 31.745 32.500 -0.285 0.000 0.714 56 K HN 0.185 nan 8.250 nan 0.000 0.438 57 A N 1.218 123.896 122.820 -0.238 0.000 1.902 57 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 57 A C 1.910 179.390 177.584 -0.174 0.000 1.181 57 A CA 1.350 53.282 52.037 -0.174 0.000 0.623 57 A CB -0.441 18.465 19.000 -0.157 0.000 0.818 57 A HN 0.109 nan 8.150 nan 0.000 0.443 58 L N -0.983 120.112 121.223 -0.213 0.000 2.551 58 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 58 L C 0.798 177.558 176.870 -0.184 0.000 1.153 58 L CA 1.126 55.856 54.840 -0.184 0.000 0.851 58 L CB -0.766 41.175 42.059 -0.196 0.000 0.959 58 L HN 0.426 nan 8.230 nan 0.000 0.451 59 K N -1.319 118.948 120.400 -0.222 0.000 3.129 59 K HA -0.153 4.166 4.320 -0.000 0.000 0.273 59 K C -0.026 176.418 176.600 -0.260 0.000 1.123 59 K CA 0.005 56.167 56.287 -0.208 0.000 0.800 59 K CB -2.000 30.422 32.500 -0.130 0.000 1.238 59 K HN 0.088 nan 8.250 nan 0.000 0.492 60 V N 1.614 121.305 119.914 -0.373 0.000 2.763 60 V HA -0.083 4.037 4.120 -0.000 0.000 0.306 60 V C 1.761 177.600 176.094 -0.425 0.000 1.059 60 V CA 0.405 62.450 62.300 -0.424 0.000 1.138 60 V CB 1.192 32.736 31.823 -0.465 0.000 0.940 60 V HN 0.229 nan 8.190 nan 0.000 0.489 61 K N 2.720 122.792 120.400 -0.546 0.000 2.116 61 K HA 0.188 4.508 4.320 -0.000 0.000 0.203 61 K C 0.749 177.142 176.600 -0.345 0.000 1.052 61 K CA 1.069 57.055 56.287 -0.501 0.000 0.952 61 K CB 0.290 32.263 32.500 -0.879 0.000 0.729 61 K HN 0.875 nan 8.250 nan 0.000 0.446 62 G N 0.466 108.905 108.800 -0.602 0.000 2.632 62 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 62 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 62 G C -1.911 172.802 174.900 -0.311 0.000 1.465 62 G CA -0.553 44.312 45.100 -0.391 0.000 0.824 62 G HN -0.031 nan 8.290 nan 0.000 0.509 63 I N -0.185 120.476 120.570 0.152 0.000 2.913 63 I HA 0.466 4.636 4.170 -0.000 0.000 0.302 63 I C -0.764 175.666 176.117 0.521 0.000 1.246 63 I CA -0.817 60.575 61.300 0.152 0.000 1.010 63 I CB 2.724 40.662 38.000 -0.103 0.000 1.259 63 I HN 0.530 nan 8.210 nan 0.000 0.434 64 N N 2.286 121.264 118.700 0.463 0.000 2.417 64 N HA 0.762 5.502 4.740 -0.000 0.000 0.300 64 N C -1.549 174.178 175.510 0.363 0.000 1.102 64 N CA -0.432 52.907 53.050 0.482 0.000 0.886 64 N CB 1.953 40.771 38.487 0.552 0.000 1.203 64 N HN 0.201 nan 8.380 nan 0.000 0.496 65 V N 0.784 120.900 119.914 0.337 0.000 2.487 65 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 65 V C 0.157 176.439 176.094 0.313 0.000 1.028 65 V CA -0.547 61.957 62.300 0.340 0.000 0.860 65 V CB 1.413 33.421 31.823 0.308 0.000 0.991 65 V HN 0.687 nan 8.190 nan 0.000 0.427 66 T N 2.751 117.505 114.554 0.333 0.000 2.773 66 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 66 T C -0.351 174.451 174.700 0.169 0.000 1.011 66 T CA -0.424 61.824 62.100 0.248 0.000 1.014 66 T CB 1.852 70.868 68.868 0.247 0.000 1.293 66 T HN 0.351 nan 8.240 nan 0.000 0.554 67 V N 4.204 124.171 119.914 0.088 0.000 2.720 67 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 67 V C -1.526 174.425 176.094 -0.238 0.000 1.071 67 V CA -0.277 62.002 62.300 -0.037 0.000 1.199 67 V CB 0.619 32.451 31.823 0.015 0.000 0.900 67 V HN 0.726 nan 8.190 nan 0.000 0.494 68 P HA 0.315 nan 4.420 nan 0.000 0.253 68 P C -0.200 176.857 177.300 -0.404 0.000 1.863 68 P CA -0.112 62.748 63.100 -0.399 0.000 1.145 68 P CB 0.158 31.677 31.700 -0.302 0.000 1.666 69 F N -0.384 119.633 119.950 0.111 0.000 2.682 69 F HA 0.356 4.883 4.527 -0.000 0.000 0.308 69 F C 2.017 177.862 175.800 0.076 0.000 1.093 69 F CA -0.278 57.776 58.000 0.089 0.000 1.244 69 F CB -0.145 38.928 39.000 0.122 0.000 1.052 69 F HN -0.138 nan 8.300 nan 0.000 0.573 70 K N 0.780 121.302 120.400 0.204 0.000 2.160 70 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 70 K C 1.434 178.096 176.600 0.104 0.000 1.047 70 K CA 1.940 58.319 56.287 0.153 0.000 0.930 70 K CB -0.063 32.507 32.500 0.118 0.000 0.720 70 K HN 0.392 nan 8.250 nan 0.000 0.450 71 E N -0.292 119.959 120.200 0.085 0.000 2.244 71 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 71 E C 1.767 178.391 176.600 0.041 0.000 0.939 71 E CA -0.005 56.423 56.400 0.047 0.000 0.884 71 E CB 0.355 30.074 29.700 0.031 0.000 0.850 71 E HN 0.144 nan 8.360 nan 0.000 0.481 72 E N 0.888 121.135 120.200 0.079 0.000 2.209 72 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 72 E C 1.968 178.573 176.600 0.008 0.000 0.993 72 E CA 0.665 57.106 56.400 0.069 0.000 0.819 72 E CB 0.031 29.827 29.700 0.161 0.000 0.745 72 E HN 0.322 nan 8.360 nan 0.000 0.477 73 I N 0.609 121.189 120.570 0.016 0.000 2.617 73 I HA -0.178 3.992 4.170 -0.000 0.000 0.256 73 I C 2.024 178.043 176.117 -0.164 0.000 1.167 73 I CA 0.341 61.575 61.300 -0.110 0.000 1.469 73 I CB 0.074 38.059 38.000 -0.025 0.000 1.098 73 I HN 0.016 nan 8.210 nan 0.000 0.436 74 I N 1.831 122.349 120.570 -0.087 0.000 2.151 74 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 74 I C -0.493 175.552 176.117 -0.120 0.000 1.080 74 I CA 1.580 62.822 61.300 -0.097 0.000 1.339 74 I CB -1.994 35.966 38.000 -0.067 0.000 1.039 74 I HN 0.231 nan 8.210 nan 0.000 0.409 75 P HA -0.115 nan 4.420 nan 0.000 0.220 75 P C 1.702 178.924 177.300 -0.131 0.000 1.148 75 P CA 1.270 64.308 63.100 -0.103 0.000 0.803 75 P CB 0.015 31.667 31.700 -0.081 0.000 0.782 76 L N -2.307 118.776 121.223 -0.232 0.000 2.341 76 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 76 L C 1.083 177.834 176.870 -0.199 0.000 1.115 76 L CA 0.089 54.737 54.840 -0.319 0.000 0.820 76 L CB -0.732 40.858 42.059 -0.782 0.000 0.944 76 L HN -0.063 nan 8.230 nan 0.000 0.452 77 L N 0.363 121.485 121.223 -0.169 0.000 2.452 77 L HA 0.031 4.370 4.340 -0.000 0.000 0.267 77 L C 0.951 177.802 176.870 -0.031 0.000 1.188 77 L CA -0.119 54.703 54.840 -0.029 0.000 0.821 77 L CB 0.456 42.467 42.059 -0.080 0.000 1.102 77 L HN 0.080 nan 8.230 nan 0.000 0.470 78 D N 0.037 120.406 120.400 -0.053 0.000 2.271 78 D HA -0.023 4.617 4.640 -0.000 0.000 0.206 78 D C -0.405 175.869 176.300 -0.044 0.000 0.967 78 D CA 1.202 55.154 54.000 -0.080 0.000 0.867 78 D CB 0.569 41.274 40.800 -0.158 0.000 0.960 78 D HN 0.395 nan 8.370 nan 0.000 0.509 79 Y N 0.337 120.484 120.300 -0.255 0.000 2.513 79 Y HA 0.372 4.922 4.550 -0.000 0.000 0.340 79 Y C -1.850 173.961 175.900 -0.149 0.000 1.055 79 Y CA -0.924 57.078 58.100 -0.162 0.000 1.020 79 Y CB 1.614 40.015 38.460 -0.098 0.000 1.301 79 Y HN -0.372 nan 8.280 nan 0.000 0.453 80 V N 5.408 124.826 119.914 -0.826 0.000 2.524 80 V HA 0.272 4.392 4.120 -0.000 0.000 0.297 80 V C -0.250 175.315 176.094 -0.882 0.000 1.035 80 V CA -1.160 60.725 62.300 -0.692 0.000 0.867 80 V CB 1.460 33.070 31.823 -0.356 0.000 1.004 80 V HN 0.844 nan 8.190 nan 0.000 0.426 81 E N 3.348 123.079 120.200 -0.783 0.000 2.459 81 E HA -0.085 4.264 4.350 -0.000 0.000 0.264 81 E C 0.357 176.799 176.600 -0.264 0.000 1.055 81 E CA -0.030 56.101 56.400 -0.448 0.000 0.957 81 E CB 0.684 30.256 29.700 -0.213 0.000 0.952 81 E HN 0.719 nan 8.360 nan 0.000 0.448 82 D N 2.204 122.523 120.400 -0.135 0.000 2.106 82 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 82 D C 1.748 177.981 176.300 -0.111 0.000 0.997 82 D CA 2.264 56.211 54.000 -0.089 0.000 0.834 82 D CB -0.562 40.228 40.800 -0.016 0.000 0.956 82 D HN 0.684 nan 8.370 nan 0.000 0.448 83 T N 0.143 114.619 114.554 -0.130 0.000 2.759 83 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 83 T C 1.974 176.441 174.700 -0.389 0.000 1.042 83 T CA 1.990 63.894 62.100 -0.326 0.000 1.140 83 T CB -0.160 68.451 68.868 -0.429 0.000 0.864 83 T HN 0.113 nan 8.240 nan 0.000 0.455 84 A N 1.181 123.869 122.820 -0.221 0.000 1.930 84 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 84 A C 2.426 179.921 177.584 -0.148 0.000 1.175 84 A CA 1.523 53.461 52.037 -0.165 0.000 0.627 84 A CB -0.497 18.433 19.000 -0.116 0.000 0.815 84 A HN 0.641 nan 8.150 nan 0.000 0.443 85 K N -0.275 120.036 120.400 -0.150 0.000 2.057 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 85 K C 1.966 178.521 176.600 -0.076 0.000 1.049 85 K CA 1.548 57.767 56.287 -0.113 0.000 0.931 85 K CB -0.179 32.252 32.500 -0.115 0.000 0.714 85 K HN 0.598 nan 8.250 nan 0.000 0.440 86 E N 0.737 120.898 120.200 -0.066 0.000 2.077 86 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 86 E C 2.042 178.712 176.600 0.115 0.000 0.989 86 E CA 1.086 57.504 56.400 0.029 0.000 0.800 86 E CB -0.106 29.684 29.700 0.149 0.000 0.746 86 E HN 0.290 nan 8.360 nan 0.000 0.452 87 I N -0.246 120.317 120.570 -0.012 0.000 2.315 87 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 87 I C 1.619 177.773 176.117 0.061 0.000 1.117 87 I CA 0.946 62.268 61.300 0.037 0.000 1.404 87 I CB -0.253 37.636 38.000 -0.186 0.000 1.071 87 I HN 0.282 nan 8.210 nan 0.000 0.419 88 G N 1.184 109.981 108.800 -0.005 0.000 2.142 88 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.225 88 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.225 88 G C 0.049 174.951 174.900 0.002 0.000 1.015 88 G CA -0.008 45.089 45.100 -0.005 0.000 0.716 88 G HN 0.789 nan 8.290 nan 0.000 0.508 89 A N -1.226 121.593 122.820 -0.002 0.000 2.517 89 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 89 A C -0.780 176.824 177.584 0.033 0.000 1.050 89 A CA -0.157 51.895 52.037 0.025 0.000 0.694 89 A CB 2.136 21.163 19.000 0.044 0.000 1.277 89 A HN 1.345 nan 8.150 nan 0.000 0.400 90 V N 3.319 123.268 119.914 0.059 0.000 2.448 90 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 90 V C 0.341 176.521 176.094 0.143 0.000 1.025 90 V CA -0.236 62.115 62.300 0.085 0.000 0.859 90 V CB 1.723 33.580 31.823 0.056 0.000 0.988 90 V HN 1.033 nan 8.190 nan 0.000 0.431 91 N N 1.834 120.638 118.700 0.172 0.000 2.159 91 N HA 0.086 4.826 4.740 -0.000 0.000 0.217 91 N C -0.058 175.597 175.510 0.242 0.000 1.223 91 N CA -0.158 53.016 53.050 0.208 0.000 0.896 91 N CB 1.431 40.035 38.487 0.194 0.000 1.064 91 N HN 0.530 nan 8.380 nan 0.000 0.518 92 T N 0.711 115.410 114.554 0.241 0.000 2.921 92 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 92 T C -1.114 173.800 174.700 0.357 0.000 1.013 92 T CA -0.459 61.803 62.100 0.271 0.000 0.990 92 T CB 2.479 71.396 68.868 0.081 0.000 1.023 92 T HN -0.099 nan 8.240 nan 0.000 0.447 93 V N 2.961 123.117 119.914 0.403 0.000 2.656 93 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 93 V C -0.307 175.982 176.094 0.326 0.000 1.051 93 V CA -0.973 61.486 62.300 0.266 0.000 0.893 93 V CB 2.178 34.005 31.823 0.006 0.000 0.999 93 V HN 0.777 nan 8.190 nan 0.000 0.426 94 K N 3.144 123.706 120.400 0.270 0.000 2.376 94 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 94 K C -1.787 174.846 176.600 0.055 0.000 0.939 94 K CA -0.507 55.968 56.287 0.314 0.000 0.809 94 K CB 1.232 34.014 32.500 0.470 0.000 1.121 94 K HN 0.470 nan 8.250 nan 0.000 0.425 95 F N 2.779 122.857 119.950 0.213 0.000 2.385 95 F HA 0.347 4.874 4.527 -0.000 0.000 0.360 95 F C 0.150 176.036 175.800 0.143 0.000 1.122 95 F CA -0.398 57.688 58.000 0.143 0.000 1.090 95 F CB 1.475 40.451 39.000 -0.040 0.000 1.150 95 F HN 0.526 nan 8.300 nan 0.000 0.472 96 E N 2.052 122.482 120.200 0.383 0.000 2.308 96 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 96 E C -0.715 176.043 176.600 0.264 0.000 0.890 96 E CA -0.750 55.798 56.400 0.247 0.000 0.754 96 E CB 0.986 30.757 29.700 0.118 0.000 1.207 96 E HN 0.669 nan 8.360 nan 0.000 0.426 97 N N 2.825 121.617 118.700 0.153 0.000 2.716 97 N HA -0.296 4.443 4.740 -0.000 0.000 0.250 97 N C 0.666 176.254 175.510 0.129 0.000 1.033 97 N CA 0.684 53.808 53.050 0.123 0.000 0.727 97 N CB -0.841 37.720 38.487 0.123 0.000 0.950 97 N HN 0.917 nan 8.380 nan 0.000 0.541 98 G N -1.605 107.267 108.800 0.120 0.000 2.302 98 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.263 98 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.263 98 G C 0.225 175.198 174.900 0.121 0.000 0.995 98 G CA 1.037 46.192 45.100 0.092 0.000 0.622 98 G HN 0.358 nan 8.290 nan 0.000 0.538 99 K N 0.588 121.086 120.400 0.163 0.000 2.095 99 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 99 K C 0.092 176.714 176.600 0.037 0.000 0.977 99 K CA 0.119 56.434 56.287 0.048 0.000 0.900 99 K CB 1.820 34.269 32.500 -0.087 0.000 1.060 99 K HN 0.643 nan 8.250 nan 0.000 0.449 100 A N 2.371 125.105 122.820 -0.145 0.000 2.303 100 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 100 A C -1.402 175.984 177.584 -0.331 0.000 1.192 100 A CA -0.600 51.342 52.037 -0.158 0.000 0.821 100 A CB 0.196 19.233 19.000 0.063 0.000 1.188 100 A HN 0.555 nan 8.150 nan 0.000 0.492 101 Y N 1.082 121.392 120.300 0.016 0.000 2.352 101 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 101 Y C 0.918 176.775 175.900 -0.072 0.000 0.992 101 Y CA -0.650 57.483 58.100 0.055 0.000 1.100 101 Y CB 2.087 40.673 38.460 0.211 0.000 1.192 101 Y HN 0.768 nan 8.280 nan 0.000 0.458 102 G N 2.300 110.995 108.800 -0.174 0.000 2.371 102 G HA2 0.571 4.531 3.960 -0.000 0.000 0.326 102 G HA3 0.571 4.531 3.960 -0.000 0.000 0.326 102 G C -1.697 172.951 174.900 -0.419 0.000 1.127 102 G CA -0.355 44.654 45.100 -0.151 0.000 0.885 102 G HN 0.473 nan 8.290 nan 0.000 0.477 103 Y N -0.037 120.295 120.300 0.053 0.000 2.669 103 Y HA 0.548 5.098 4.550 -0.000 0.000 0.335 103 Y C -0.035 175.903 175.900 0.063 0.000 1.116 103 Y CA -1.538 56.591 58.100 0.050 0.000 1.081 103 Y CB 2.207 40.700 38.460 0.055 0.000 1.297 103 Y HN 0.470 nan 8.280 nan 0.000 0.484 104 N N 0.049 118.915 118.700 0.277 0.000 2.461 104 N HA 0.202 4.941 4.740 -0.000 0.000 0.284 104 N C -0.564 175.136 175.510 0.317 0.000 1.049 104 N CA -0.108 53.088 53.050 0.244 0.000 0.889 104 N CB 1.772 40.362 38.487 0.173 0.000 1.365 104 N HN 0.869 nan 8.380 nan 0.000 0.499 105 T N -0.857 113.805 114.554 0.180 0.000 3.084 105 T HA 0.188 4.538 4.350 -0.000 0.000 0.270 105 T C 0.551 175.256 174.700 0.009 0.000 1.008 105 T CA -0.108 62.007 62.100 0.025 0.000 0.900 105 T CB 0.267 69.123 68.868 -0.020 0.000 1.084 105 T HN 0.223 nan 8.240 nan 0.000 0.538 106 D N 1.549 122.035 120.400 0.144 0.000 2.178 106 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 106 D C 1.867 178.278 176.300 0.185 0.000 0.974 106 D CA 1.105 55.199 54.000 0.156 0.000 0.841 106 D CB -0.122 40.776 40.800 0.163 0.000 0.953 106 D HN 0.703 nan 8.370 nan 0.000 0.478 107 W N 1.534 122.889 121.300 0.092 0.000 2.409 107 W HA -0.014 4.646 4.660 -0.000 0.000 0.299 107 W C 1.768 178.394 176.519 0.177 0.000 1.203 107 W CA 0.309 57.745 57.345 0.152 0.000 1.298 107 W CB -1.152 28.390 29.460 0.137 0.000 1.127 107 W HN -0.105 nan 8.180 nan 0.000 0.528 108 I N 1.877 121.776 120.570 -1.119 0.000 2.252 108 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 108 I C 2.913 178.778 176.117 -0.421 0.000 1.102 108 I CA 1.753 62.446 61.300 -1.012 0.000 1.385 108 I CB -1.453 35.944 38.000 -1.005 0.000 1.064 108 I HN 0.046 nan 8.210 nan 0.000 0.414 109 G N 1.126 109.814 108.800 -0.186 0.000 2.440 109 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 109 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 109 G C 1.607 176.549 174.900 0.070 0.000 1.154 109 G CA 0.585 45.711 45.100 0.043 0.000 0.767 109 G HN 0.329 nan 8.290 nan 0.000 0.552 110 F N 0.773 120.702 119.950 -0.036 0.000 2.102 110 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 110 F C 2.320 178.084 175.800 -0.060 0.000 1.105 110 F CA 0.940 58.939 58.000 -0.002 0.000 1.239 110 F CB -0.416 38.612 39.000 0.046 0.000 0.991 110 F HN 0.072 nan 8.300 nan 0.000 0.474 111 L N 0.887 121.980 121.223 -0.216 0.000 2.017 111 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 111 L C 2.450 179.058 176.870 -0.436 0.000 1.073 111 L CA 1.816 56.453 54.840 -0.339 0.000 0.745 111 L CB -0.855 41.097 42.059 -0.178 0.000 0.894 111 L HN 0.048 nan 8.230 nan 0.000 0.432 112 K N -0.946 119.125 120.400 -0.548 0.000 2.097 112 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 112 K C 2.209 178.464 176.600 -0.576 0.000 1.049 112 K CA 1.579 57.362 56.287 -0.839 0.000 0.933 112 K CB -0.233 31.214 32.500 -1.754 0.000 0.717 112 K HN 0.529 nan 8.250 nan 0.000 0.442 113 S N 1.170 116.690 115.700 -0.299 0.000 2.406 113 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 113 S C 2.030 176.517 174.600 -0.188 0.000 1.020 113 S CA 0.534 58.697 58.200 -0.061 0.000 0.965 113 S CB -0.345 62.894 63.200 0.065 0.000 0.798 113 S HN 0.205 nan 8.310 nan 0.000 0.488 114 L N 0.319 121.333 121.223 -0.348 0.000 2.109 114 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 114 L C 2.172 178.901 176.870 -0.235 0.000 1.086 114 L CA 1.262 55.897 54.840 -0.342 0.000 0.760 114 L CB -0.297 41.438 42.059 -0.540 0.000 0.910 114 L HN 0.257 nan 8.230 nan 0.000 0.437 115 K N -0.229 120.021 120.400 -0.249 0.000 2.519 115 K HA -0.052 4.268 4.320 -0.000 0.000 0.196 115 K C 1.794 178.305 176.600 -0.148 0.000 1.041 115 K CA 0.536 56.708 56.287 -0.193 0.000 0.954 115 K CB -0.108 32.259 32.500 -0.221 0.000 0.774 115 K HN 0.181 nan 8.250 nan 0.000 0.480 116 S N -0.243 115.373 115.700 -0.140 0.000 2.562 116 S HA 0.115 4.584 4.470 -0.000 0.000 0.221 116 S C 1.238 175.790 174.600 -0.081 0.000 0.975 116 S CA 0.499 58.637 58.200 -0.104 0.000 0.918 116 S CB 0.164 63.304 63.200 -0.099 0.000 0.772 116 S HN 0.198 nan 8.310 nan 0.000 0.531 117 L N -0.391 120.782 121.223 -0.084 0.000 2.854 117 L HA 0.482 4.822 4.340 -0.000 0.000 0.249 117 L C -0.327 176.509 176.870 -0.057 0.000 1.091 117 L CA 0.328 55.131 54.840 -0.060 0.000 0.935 117 L CB 0.573 42.602 42.059 -0.051 0.000 1.367 117 L HN 0.143 nan 8.230 nan 0.000 0.524 118 I N 0.280 120.805 120.570 -0.075 0.000 2.468 118 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 118 I C -1.900 174.173 176.117 -0.075 0.000 1.038 118 I CA -1.562 59.700 61.300 -0.063 0.000 1.083 118 I CB 2.206 40.172 38.000 -0.057 0.000 1.223 118 I HN -0.231 nan 8.210 nan 0.000 0.443 119 P HA -0.158 nan 4.420 nan 0.000 0.214 119 P C -0.440 176.823 177.300 -0.061 0.000 1.163 119 P CA 1.467 64.530 63.100 -0.062 0.000 0.889 119 P CB 0.182 31.854 31.700 -0.045 0.000 0.790 120 E N -1.197 118.976 120.200 -0.047 0.000 2.272 120 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 120 E C 0.028 176.609 176.600 -0.031 0.000 0.877 120 E CA -0.814 55.562 56.400 -0.040 0.000 0.755 120 E CB 1.984 31.667 29.700 -0.029 0.000 1.192 120 E HN -0.092 nan 8.360 nan 0.000 0.422 121 V N 0.059 119.956 119.914 -0.029 0.000 3.621 121 V HA 0.211 4.331 4.120 -0.000 0.000 0.285 121 V C 0.689 176.781 176.094 -0.003 0.000 1.346 121 V CA -0.053 62.239 62.300 -0.013 0.000 1.104 121 V CB -0.379 31.436 31.823 -0.013 0.000 0.913 121 V HN 0.615 nan 8.190 nan 0.000 0.432 122 K N 1.442 121.836 120.400 -0.009 0.000 2.484 122 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 122 K C 0.852 177.452 176.600 -0.001 0.000 1.013 122 K CA 1.164 57.446 56.287 -0.008 0.000 1.029 122 K CB -0.023 32.470 32.500 -0.012 0.000 0.902 122 K HN 0.592 nan 8.250 nan 0.000 0.481 123 E N 0.305 120.505 120.200 0.000 0.000 4.005 123 E HA -0.268 4.082 4.350 -0.000 0.000 0.349 123 E C -0.724 175.890 176.600 0.024 0.000 0.635 123 E CA 1.182 57.586 56.400 0.008 0.000 1.238 123 E CB -0.638 29.066 29.700 0.006 0.000 1.698 123 E HN 0.605 nan 8.360 nan 0.000 0.418 124 K N 1.427 121.844 120.400 0.028 0.000 2.295 124 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 124 K C -0.121 176.524 176.600 0.075 0.000 1.011 124 K CA 0.008 56.324 56.287 0.048 0.000 0.953 124 K CB 1.143 33.668 32.500 0.041 0.000 0.956 124 K HN -0.101 nan 8.250 nan 0.000 0.477 125 S N 2.396 118.167 115.700 0.118 0.000 2.499 125 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 125 S C 0.047 174.766 174.600 0.199 0.000 1.219 125 S CA -0.615 57.708 58.200 0.204 0.000 1.062 125 S CB 0.402 63.781 63.200 0.298 0.000 0.978 125 S HN 0.350 nan 8.310 nan 0.000 0.489 126 I N 2.931 123.639 120.570 0.231 0.000 2.582 126 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 126 I C -1.191 175.065 176.117 0.232 0.000 1.066 126 I CA -0.950 60.460 61.300 0.183 0.000 1.053 126 I CB 1.917 39.998 38.000 0.134 0.000 1.241 126 I HN 0.362 nan 8.210 nan 0.000 0.421 127 L N 7.851 129.160 121.223 0.143 0.000 2.265 127 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 127 L C -0.810 176.120 176.870 0.100 0.000 1.033 127 L CA -0.293 54.620 54.840 0.122 0.000 0.814 127 L CB 1.353 43.396 42.059 -0.028 0.000 1.203 127 L HN 0.304 nan 8.230 nan 0.000 0.423 128 V N 6.789 126.778 119.914 0.126 0.000 2.370 128 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 128 V C 0.201 176.381 176.094 0.143 0.000 1.029 128 V CA -0.559 61.800 62.300 0.098 0.000 0.870 128 V CB 1.370 33.226 31.823 0.055 0.000 0.984 128 V HN 0.591 nan 8.190 nan 0.000 0.451 129 L N 5.113 126.429 121.223 0.156 0.000 2.264 129 L HA 0.779 5.119 4.340 -0.000 0.000 0.289 129 L C 0.714 177.687 176.870 0.171 0.000 1.044 129 L CA -0.049 54.950 54.840 0.264 0.000 0.807 129 L CB 1.016 43.254 42.059 0.297 0.000 1.192 129 L HN 0.936 nan 8.230 nan 0.000 0.425 130 G N 2.689 111.558 108.800 0.114 0.000 3.055 130 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 130 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 130 G C -0.273 174.606 174.900 -0.036 0.000 1.087 130 G CA -0.291 44.806 45.100 -0.006 0.000 0.779 130 G HN 0.901 nan 8.290 nan 0.000 0.599 131 A N 1.480 124.252 122.820 -0.079 0.000 2.631 131 A HA 0.794 5.113 4.320 -0.000 0.000 0.294 131 A C 1.331 178.894 177.584 -0.035 0.000 1.156 131 A CA 1.173 53.179 52.037 -0.051 0.000 0.963 131 A CB -0.076 18.879 19.000 -0.075 0.000 1.202 131 A HN 2.170 nan 8.150 nan 0.000 0.523 132 G N -1.180 107.602 108.800 -0.031 0.000 2.510 132 G HA2 0.415 4.375 3.960 -0.000 0.000 0.280 132 G HA3 0.415 4.375 3.960 -0.000 0.000 0.280 132 G C 1.147 176.046 174.900 -0.001 0.000 1.386 132 G CA 0.122 45.211 45.100 -0.017 0.000 1.047 132 G HN 0.494 nan 8.290 nan 0.000 0.527 133 G N -0.276 108.528 108.800 0.006 0.000 2.469 133 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 133 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 133 G C 1.896 176.803 174.900 0.013 0.000 1.136 133 G CA 1.777 46.887 45.100 0.017 0.000 0.759 133 G HN 0.958 nan 8.290 nan 0.000 0.562 134 A N 0.921 123.742 122.820 0.002 0.000 2.121 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 134 A C 2.633 180.186 177.584 -0.052 0.000 1.154 134 A CA 2.187 54.216 52.037 -0.014 0.000 0.679 134 A CB -0.428 18.562 19.000 -0.016 0.000 0.795 134 A HN 0.718 nan 8.150 nan 0.000 0.458 135 S N -0.502 115.169 115.700 -0.047 0.000 2.470 135 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 135 S C 1.879 176.427 174.600 -0.086 0.000 1.006 135 S CA 0.530 58.682 58.200 -0.080 0.000 0.934 135 S CB -0.348 62.826 63.200 -0.044 0.000 0.778 135 S HN 0.601 nan 8.310 nan 0.000 0.517 136 R N 1.676 122.159 120.500 -0.028 0.000 2.115 136 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 136 R C 2.736 178.985 176.300 -0.086 0.000 1.133 136 R CA 1.773 57.868 56.100 -0.007 0.000 0.935 136 R CB -0.988 29.351 30.300 0.065 0.000 0.853 136 R HN 0.578 nan 8.270 nan 0.000 0.433 137 A N 0.557 123.351 122.820 -0.043 0.000 1.902 137 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 137 A C 2.414 180.002 177.584 0.006 0.000 1.181 137 A CA 1.463 53.516 52.037 0.027 0.000 0.623 137 A CB -0.493 18.569 19.000 0.103 0.000 0.818 137 A HN 0.138 nan 8.150 nan 0.000 0.443 138 V N 0.355 120.135 119.914 -0.223 0.000 2.261 138 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 138 V C 2.430 178.384 176.094 -0.233 0.000 1.047 138 V CA 2.091 64.076 62.300 -0.525 0.000 1.015 138 V CB -0.771 30.608 31.823 -0.740 0.000 0.642 138 V HN 0.576 nan 8.190 nan 0.000 0.446 139 I N -0.936 119.500 120.570 -0.223 0.000 2.208 139 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 139 I C 2.472 178.382 176.117 -0.345 0.000 1.097 139 I CA 2.266 63.417 61.300 -0.249 0.000 1.363 139 I CB -0.489 37.336 38.000 -0.293 0.000 1.051 139 I HN 0.382 nan 8.210 nan 0.000 0.413 140 Y N 1.739 121.697 120.300 -0.572 0.000 2.145 140 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 140 Y C 2.540 178.306 175.900 -0.222 0.000 1.145 140 Y CA 1.587 59.348 58.100 -0.564 0.000 1.148 140 Y CB -0.384 37.767 38.460 -0.516 0.000 0.981 140 Y HN 0.116 nan 8.280 nan 0.000 0.507 141 A N 0.433 123.366 122.820 0.188 0.000 1.877 141 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 141 A C 2.294 179.962 177.584 0.140 0.000 1.186 141 A CA 1.967 54.213 52.037 0.348 0.000 0.620 141 A CB -1.183 18.193 19.000 0.626 0.000 0.822 141 A HN 0.566 nan 8.150 nan 0.000 0.443 142 L N -0.620 120.669 121.223 0.110 0.000 2.017 142 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 142 L C 2.541 179.385 176.870 -0.043 0.000 1.073 142 L CA 1.152 56.032 54.840 0.066 0.000 0.745 142 L CB -0.709 41.399 42.059 0.082 0.000 0.894 142 L HN 0.241 nan 8.230 nan 0.000 0.432 143 V N -0.269 119.563 119.914 -0.135 0.000 2.295 143 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 143 V C 2.588 178.570 176.094 -0.186 0.000 1.049 143 V CA 1.526 63.727 62.300 -0.164 0.000 1.024 143 V CB -0.564 31.133 31.823 -0.210 0.000 0.648 143 V HN 0.379 nan 8.190 nan 0.000 0.447 144 K N 0.172 120.396 120.400 -0.293 0.000 2.152 144 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 144 K C 1.907 178.442 176.600 -0.108 0.000 1.048 144 K CA 1.193 57.319 56.287 -0.268 0.000 0.933 144 K CB -0.325 31.921 32.500 -0.425 0.000 0.721 144 K HN 0.445 nan 8.250 nan 0.000 0.447 145 E N -0.342 119.826 120.200 -0.054 0.000 2.476 145 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 145 E C 0.365 176.949 176.600 -0.026 0.000 1.064 145 E CA 0.405 56.796 56.400 -0.016 0.000 0.866 145 E CB -0.039 29.668 29.700 0.012 0.000 0.952 145 E HN 0.420 nan 8.360 nan 0.000 0.492 146 G N -0.323 108.451 108.800 -0.044 0.000 2.160 146 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 146 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 146 G C 0.259 175.142 174.900 -0.027 0.000 1.022 146 G CA 0.130 45.208 45.100 -0.037 0.000 0.741 146 G HN 0.506 nan 8.290 nan 0.000 0.508 147 A N -0.628 122.177 122.820 -0.024 0.000 2.279 147 A HA 0.809 5.129 4.320 -0.000 0.000 0.303 147 A C 0.436 178.000 177.584 -0.033 0.000 1.108 147 A CA 0.120 52.151 52.037 -0.009 0.000 0.830 147 A CB 0.832 19.842 19.000 0.016 0.000 1.106 147 A HN 0.901 nan 8.150 nan 0.000 0.493 148 K N 1.463 121.847 120.400 -0.028 0.000 2.267 148 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 148 K C -1.256 175.264 176.600 -0.134 0.000 1.078 148 K CA 0.039 56.265 56.287 -0.103 0.000 0.903 148 K CB 0.386 32.845 32.500 -0.069 0.000 1.111 148 K HN 0.308 nan 8.250 nan 0.000 0.475 149 V N 6.089 125.880 119.914 -0.204 0.000 2.394 149 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 149 V C -0.614 175.305 176.094 -0.291 0.000 1.031 149 V CA -0.611 61.602 62.300 -0.145 0.000 0.881 149 V CB 0.461 32.241 31.823 -0.071 0.000 0.982 149 V HN 0.581 nan 8.190 nan 0.000 0.451 150 F N 4.643 124.609 119.950 0.027 0.000 2.444 150 F HA 0.574 5.101 4.527 -0.000 0.000 0.342 150 F C -0.007 175.823 175.800 0.051 0.000 1.121 150 F CA -0.512 57.508 58.000 0.035 0.000 0.997 150 F CB 1.512 40.527 39.000 0.024 0.000 1.130 150 F HN 0.212 nan 8.300 nan 0.000 0.454 151 L N 3.675 125.027 121.223 0.215 0.000 2.341 151 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 151 L C -1.690 175.310 176.870 0.216 0.000 1.005 151 L CA -0.667 54.273 54.840 0.167 0.000 0.818 151 L CB 1.912 44.021 42.059 0.085 0.000 1.259 151 L HN 0.835 nan 8.230 nan 0.000 0.418 152 W N 6.027 127.353 121.300 0.044 0.000 2.819 152 W HA 0.499 5.159 4.660 -0.000 0.000 0.337 152 W C -1.168 175.370 176.519 0.031 0.000 1.077 152 W CA -0.454 56.909 57.345 0.030 0.000 1.226 152 W CB 1.609 31.074 29.460 0.007 0.000 1.419 152 W HN 0.493 nan 8.180 nan 0.000 0.502 153 N N 2.683 120.521 118.700 -1.437 0.000 2.331 153 N HA 0.293 5.033 4.740 -0.000 0.000 0.280 153 N C 0.632 175.137 175.510 -1.675 0.000 1.155 153 N CA -0.619 51.647 53.050 -1.307 0.000 0.822 153 N CB 1.778 39.936 38.487 -0.549 0.000 1.619 153 N HN 0.551 nan 8.380 nan 0.000 0.476 154 R N -0.109 119.692 120.500 -1.165 0.000 2.112 154 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 154 R C 0.002 176.139 176.300 -0.271 0.000 1.137 154 R CA 2.170 57.973 56.100 -0.495 0.000 0.944 154 R CB -0.428 29.768 30.300 -0.173 0.000 0.857 154 R HN 0.748 nan 8.270 nan 0.000 0.435 155 T N -1.868 112.532 114.554 -0.258 0.000 2.756 155 T HA 0.294 4.643 4.350 -0.000 0.000 0.290 155 T C 0.300 174.896 174.700 -0.173 0.000 0.985 155 T CA -0.849 61.163 62.100 -0.147 0.000 0.955 155 T CB 1.830 70.643 68.868 -0.092 0.000 0.930 155 T HN 0.069 nan 8.240 nan 0.000 0.451 156 K N 1.676 122.004 120.400 -0.121 0.000 2.218 156 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 156 K C 2.042 178.597 176.600 -0.075 0.000 1.046 156 K CA 1.687 57.916 56.287 -0.096 0.000 0.933 156 K CB 0.001 32.483 32.500 -0.030 0.000 0.728 156 K HN 0.748 nan 8.250 nan 0.000 0.454 157 E N 0.439 120.601 120.200 -0.063 0.000 2.049 157 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 157 E C 1.931 178.499 176.600 -0.053 0.000 1.007 157 E CA 1.371 57.742 56.400 -0.048 0.000 0.809 157 E CB -0.059 29.617 29.700 -0.041 0.000 0.749 157 E HN 0.238 nan 8.360 nan 0.000 0.450 158 K N 0.249 120.607 120.400 -0.071 0.000 2.097 158 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 158 K C 2.149 178.715 176.600 -0.057 0.000 1.049 158 K CA 1.015 57.264 56.287 -0.063 0.000 0.933 158 K CB -0.105 32.349 32.500 -0.078 0.000 0.717 158 K HN 0.079 nan 8.250 nan 0.000 0.442 159 A N 1.268 124.041 122.820 -0.078 0.000 1.873 159 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 159 A C 2.047 179.618 177.584 -0.022 0.000 1.186 159 A CA 1.225 53.230 52.037 -0.053 0.000 0.616 159 A CB -0.530 18.424 19.000 -0.078 0.000 0.823 159 A HN 0.201 nan 8.150 nan 0.000 0.442 160 I N -0.725 119.828 120.570 -0.027 0.000 2.208 160 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 160 I C 2.577 178.681 176.117 -0.021 0.000 1.097 160 I CA 1.955 63.245 61.300 -0.017 0.000 1.363 160 I CB -0.203 37.785 38.000 -0.019 0.000 1.051 160 I HN 0.275 nan 8.210 nan 0.000 0.413 161 K N 1.358 121.741 120.400 -0.027 0.000 2.009 161 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 161 K C 1.991 178.569 176.600 -0.035 0.000 1.049 161 K CA 1.610 57.877 56.287 -0.034 0.000 0.929 161 K CB -0.474 32.007 32.500 -0.033 0.000 0.714 161 K HN 0.204 nan 8.250 nan 0.000 0.440 162 L N -0.028 121.190 121.223 -0.009 0.000 2.131 162 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 162 L C 2.172 179.057 176.870 0.026 0.000 1.092 162 L CA 1.171 56.028 54.840 0.029 0.000 0.759 162 L CB -0.505 41.611 42.059 0.095 0.000 0.903 162 L HN 0.297 nan 8.230 nan 0.000 0.435 163 A N -0.806 122.023 122.820 0.015 0.000 2.178 163 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 163 A C 2.083 179.650 177.584 -0.029 0.000 1.157 163 A CA 1.153 53.197 52.037 0.011 0.000 0.689 163 A CB -0.276 18.727 19.000 0.005 0.000 0.787 163 A HN 0.553 nan 8.150 nan 0.000 0.465 164 Q N -1.375 118.386 119.800 -0.064 0.000 2.302 164 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 164 Q C 1.605 177.505 176.000 -0.167 0.000 0.936 164 Q CA 1.047 56.794 55.803 -0.093 0.000 0.886 164 Q CB 0.001 28.686 28.738 -0.088 0.000 0.986 164 Q HN 0.376 nan 8.270 nan 0.000 0.487 165 K N -0.584 119.651 120.400 -0.276 0.000 2.334 165 K HA 0.146 4.466 4.320 -0.000 0.000 0.195 165 K C -0.497 175.616 176.600 -0.812 0.000 1.045 165 K CA 0.449 56.387 56.287 -0.582 0.000 1.004 165 K CB 0.637 32.654 32.500 -0.805 0.000 0.837 165 K HN -0.080 nan 8.250 nan 0.000 0.510 166 F N 0.430 120.363 119.950 -0.028 0.000 2.576 166 F HA 0.353 4.880 4.527 -0.000 0.000 0.313 166 F C -2.310 173.459 175.800 -0.052 0.000 1.078 166 F CA -3.117 54.860 58.000 -0.038 0.000 0.921 166 F CB 1.641 40.624 39.000 -0.029 0.000 1.232 166 F HN -0.218 nan 8.300 nan 0.000 0.459 167 P HA 0.359 nan 4.420 nan 0.000 0.277 167 P C -1.354 175.943 177.300 -0.004 0.000 1.354 167 P CA 0.060 63.178 63.100 0.030 0.000 0.891 167 P CB 0.525 32.226 31.700 0.002 0.000 1.058 168 L N -0.190 121.020 121.223 -0.022 0.000 2.671 168 L HA 0.679 5.019 4.340 -0.000 0.000 0.259 168 L C -1.008 175.811 176.870 -0.086 0.000 1.021 168 L CA -1.059 53.736 54.840 -0.075 0.000 0.871 168 L CB 2.006 44.055 42.059 -0.017 0.000 1.472 168 L HN 0.099 nan 8.230 nan 0.000 0.410 169 E N 0.776 120.886 120.200 -0.151 0.000 2.129 169 E HA 0.592 4.942 4.350 -0.000 0.000 0.268 169 E C -1.297 175.345 176.600 0.069 0.000 0.900 169 E CA -0.906 55.455 56.400 -0.066 0.000 0.755 169 E CB 1.903 31.512 29.700 -0.151 0.000 1.117 169 E HN 0.620 nan 8.360 nan 0.000 0.410 170 V N 4.384 124.346 119.914 0.081 0.000 2.637 170 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 170 V C 0.206 176.399 176.094 0.165 0.000 1.046 170 V CA -0.240 62.125 62.300 0.108 0.000 1.066 170 V CB 1.214 33.074 31.823 0.061 0.000 0.968 170 V HN 0.460 nan 8.190 nan 0.000 0.483 171 V N 4.309 124.351 119.914 0.213 0.000 2.769 171 V HA 0.372 4.492 4.120 -0.000 0.000 0.312 171 V C 0.850 177.112 176.094 0.281 0.000 1.061 171 V CA -0.698 61.736 62.300 0.223 0.000 0.931 171 V CB 2.104 34.056 31.823 0.215 0.000 1.010 171 V HN 0.884 nan 8.190 nan 0.000 0.433 172 N N 1.524 120.349 118.700 0.208 0.000 2.216 172 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 172 N C 0.510 176.216 175.510 0.327 0.000 1.017 172 N CA 1.122 54.314 53.050 0.237 0.000 0.861 172 N CB 0.233 38.797 38.487 0.129 0.000 0.986 172 N HN 0.803 nan 8.380 nan 0.000 0.428 173 S N -1.301 114.455 115.700 0.092 0.000 2.556 173 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 173 S C -2.547 171.803 174.600 -0.417 0.000 1.135 173 S CA -1.209 56.828 58.200 -0.271 0.000 0.858 173 S CB 2.706 65.801 63.200 -0.174 0.000 1.114 173 S HN -0.274 nan 8.310 nan 0.000 0.468 174 P HA -0.130 nan 4.420 nan 0.000 0.216 174 P C 1.373 178.377 177.300 -0.494 0.000 1.153 174 P CA 1.300 64.017 63.100 -0.639 0.000 0.848 174 P CB -0.002 31.136 31.700 -0.937 0.000 0.787 175 E N 0.444 120.419 120.200 -0.376 0.000 2.267 175 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 175 E C 1.864 178.359 176.600 -0.175 0.000 0.998 175 E CA 0.992 57.261 56.400 -0.219 0.000 0.830 175 E CB -1.021 28.619 29.700 -0.100 0.000 0.751 175 E HN 0.452 nan 8.360 nan 0.000 0.491 176 E N 1.015 121.109 120.200 -0.176 0.000 2.160 176 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 176 E C 1.223 177.718 176.600 -0.174 0.000 0.991 176 E CA 1.280 57.601 56.400 -0.131 0.000 0.810 176 E CB 0.340 29.986 29.700 -0.089 0.000 0.742 176 E HN 0.135 nan 8.360 nan 0.000 0.466 177 V N 0.441 120.205 119.914 -0.250 0.000 3.398 177 V HA 0.004 4.124 4.120 -0.000 0.000 0.298 177 V C 1.409 177.331 176.094 -0.286 0.000 1.496 177 V CA 0.146 62.234 62.300 -0.353 0.000 1.044 177 V CB 0.531 31.983 31.823 -0.619 0.000 0.880 177 V HN 0.257 nan 8.190 nan 0.000 0.443 178 I N 2.583 123.013 120.570 -0.233 0.000 2.145 178 I HA -0.298 3.872 4.170 -0.000 0.000 0.244 178 I C 2.230 178.360 176.117 0.021 0.000 1.075 178 I CA 2.701 63.901 61.300 -0.166 0.000 1.332 178 I CB -0.256 37.660 38.000 -0.141 0.000 1.033 178 I HN 0.587 nan 8.210 nan 0.000 0.410 179 D N 0.094 120.491 120.400 -0.004 0.000 2.347 179 D HA -0.224 4.415 4.640 -0.000 0.000 0.215 179 D C 1.912 178.205 176.300 -0.011 0.000 0.976 179 D CA 0.840 54.851 54.000 0.019 0.000 0.884 179 D CB -0.404 40.388 40.800 -0.013 0.000 0.915 179 D HN 0.521 nan 8.370 nan 0.000 0.526 180 K N 0.221 120.581 120.400 -0.067 0.000 2.367 180 K HA 0.122 4.441 4.320 -0.000 0.000 0.194 180 K C 0.107 176.677 176.600 -0.051 0.000 1.027 180 K CA -0.148 56.087 56.287 -0.088 0.000 1.075 180 K CB 0.895 33.281 32.500 -0.190 0.000 0.845 180 K HN -0.025 nan 8.250 nan 0.000 0.529 181 V N 1.154 121.061 119.914 -0.010 0.000 2.630 181 V HA 0.138 4.258 4.120 -0.000 0.000 0.305 181 V C -0.065 176.137 176.094 0.181 0.000 1.046 181 V CA -0.355 61.980 62.300 0.057 0.000 0.934 181 V CB 1.920 33.731 31.823 -0.021 0.000 1.003 181 V HN 0.239 nan 8.190 nan 0.000 0.451 182 Q N 3.254 123.148 119.800 0.157 0.000 2.373 182 Q HA 0.326 4.666 4.340 -0.000 0.000 0.210 182 Q C -0.303 175.815 176.000 0.196 0.000 0.913 182 Q CA 0.580 56.493 55.803 0.184 0.000 0.911 182 Q CB 0.671 29.467 28.738 0.097 0.000 1.040 182 Q HN 0.616 nan 8.270 nan 0.000 0.521 183 V N 0.857 120.843 119.914 0.120 0.000 2.656 183 V HA 0.469 4.588 4.120 -0.000 0.000 0.307 183 V C -0.652 175.455 176.094 0.023 0.000 1.051 183 V CA -0.766 61.579 62.300 0.075 0.000 0.893 183 V CB 2.250 34.122 31.823 0.082 0.000 0.999 183 V HN 0.082 nan 8.190 nan 0.000 0.426 184 I N 3.901 124.463 120.570 -0.013 0.000 2.418 184 I HA 0.560 4.729 4.170 -0.000 0.000 0.287 184 I C -1.024 175.121 176.117 0.045 0.000 1.008 184 I CA -0.776 60.505 61.300 -0.032 0.000 1.104 184 I CB 2.136 40.062 38.000 -0.123 0.000 1.264 184 I HN 0.288 nan 8.210 nan 0.000 0.438 185 V N 5.122 125.083 119.914 0.078 0.000 2.444 185 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 185 V C -0.322 175.827 176.094 0.092 0.000 1.022 185 V CA -0.760 61.605 62.300 0.109 0.000 0.850 185 V CB 1.927 33.839 31.823 0.148 0.000 0.992 185 V HN 0.743 nan 8.190 nan 0.000 0.426 186 N N 2.576 121.330 118.700 0.090 0.000 2.438 186 N HA 0.390 5.130 4.740 -0.000 0.000 0.282 186 N C 0.686 176.226 175.510 0.050 0.000 1.037 186 N CA 0.233 53.342 53.050 0.098 0.000 0.942 186 N CB 1.817 40.370 38.487 0.108 0.000 1.136 186 N HN 0.748 nan 8.380 nan 0.000 0.481 187 T N -1.320 113.260 114.554 0.044 0.000 3.043 187 T HA 0.133 4.483 4.350 -0.000 0.000 0.272 187 T C 0.687 175.396 174.700 0.014 0.000 0.990 187 T CA 0.092 62.191 62.100 -0.002 0.000 0.897 187 T CB -0.701 68.146 68.868 -0.036 0.000 1.111 187 T HN 0.536 nan 8.240 nan 0.000 0.529 188 T N 0.488 115.076 114.554 0.056 0.000 2.788 188 T HA 0.412 4.761 4.350 -0.000 0.000 0.280 188 T C 1.456 176.186 174.700 0.049 0.000 0.984 188 T CA 0.088 62.224 62.100 0.060 0.000 0.972 188 T CB 1.347 70.281 68.868 0.110 0.000 1.039 188 T HN 0.205 nan 8.240 nan 0.000 0.530 189 S N -0.674 115.056 115.700 0.050 0.000 2.593 189 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 189 S C 0.625 175.264 174.600 0.065 0.000 0.966 189 S CA -0.520 57.709 58.200 0.048 0.000 0.914 189 S CB -0.487 62.743 63.200 0.050 0.000 0.776 189 S HN 0.594 nan 8.310 nan 0.000 0.523 190 V N 2.544 122.509 119.914 0.086 0.000 2.450 190 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 190 V C 1.415 177.569 176.094 0.100 0.000 1.019 190 V CA 0.934 63.294 62.300 0.099 0.000 1.062 190 V CB -0.154 31.748 31.823 0.133 0.000 0.979 190 V HN 0.718 nan 8.190 nan 0.000 0.477 191 G N 3.662 112.513 108.800 0.085 0.000 2.551 191 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.186 191 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.186 191 G C 0.586 175.527 174.900 0.069 0.000 1.002 191 G CA 0.061 45.210 45.100 0.082 0.000 0.723 191 G HN 0.542 nan 8.290 nan 0.000 0.481 192 L N 0.178 121.443 121.223 0.070 0.000 2.093 192 L HA 0.202 4.541 4.340 -0.000 0.000 0.208 192 L C 1.454 178.364 176.870 0.066 0.000 1.085 192 L CA 1.223 56.111 54.840 0.081 0.000 0.755 192 L CB -0.126 41.988 42.059 0.092 0.000 0.904 192 L HN 0.099 nan 8.230 nan 0.000 0.435 193 K N -0.409 120.025 120.400 0.055 0.000 2.156 193 K HA 0.127 4.447 4.320 -0.000 0.000 0.254 193 K C 0.165 176.788 176.600 0.038 0.000 0.950 193 K CA -0.670 55.642 56.287 0.042 0.000 0.849 193 K CB 1.553 34.075 32.500 0.037 0.000 1.100 193 K HN -0.157 nan 8.250 nan 0.000 0.434 194 D N 1.380 121.798 120.400 0.030 0.000 2.264 194 D HA -0.146 4.493 4.640 -0.000 0.000 0.208 194 D C 1.096 177.408 176.300 0.021 0.000 0.966 194 D CA 1.189 55.204 54.000 0.026 0.000 0.864 194 D CB 0.366 41.178 40.800 0.020 0.000 0.933 194 D HN 0.617 nan 8.370 nan 0.000 0.499 195 E N 0.496 120.707 120.200 0.020 0.000 2.347 195 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 195 E C -0.326 176.283 176.600 0.015 0.000 1.008 195 E CA 0.026 56.435 56.400 0.015 0.000 0.852 195 E CB 0.273 29.983 29.700 0.015 0.000 0.783 195 E HN 0.142 nan 8.360 nan 0.000 0.505 196 D N 2.303 122.718 120.400 0.024 0.000 2.455 196 D HA 0.024 4.664 4.640 -0.000 0.000 0.241 196 D C -2.087 174.218 176.300 0.009 0.000 1.138 196 D CA -0.825 53.191 54.000 0.027 0.000 0.877 196 D CB 0.736 41.564 40.800 0.047 0.000 1.187 196 D HN 0.141 nan 8.370 nan 0.000 0.451 197 P HA 0.150 nan 4.420 nan 0.000 0.278 197 P C -0.580 176.655 177.300 -0.109 0.000 1.258 197 P CA -0.605 62.461 63.100 -0.057 0.000 0.811 197 P CB 0.940 32.612 31.700 -0.047 0.000 1.063 198 E N 0.480 120.514 120.200 -0.277 0.000 2.392 198 E HA 0.048 4.398 4.350 -0.000 0.000 0.264 198 E C 1.270 177.606 176.600 -0.441 0.000 1.024 198 E CA -0.139 55.869 56.400 -0.653 0.000 0.903 198 E CB 0.469 29.421 29.700 -1.247 0.000 0.963 198 E HN 0.337 nan 8.360 nan 0.000 0.432 199 I N 2.039 122.454 120.570 -0.259 0.000 2.286 199 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 199 I C 0.816 176.927 176.117 -0.010 0.000 1.115 199 I CA 1.217 62.552 61.300 0.058 0.000 1.392 199 I CB -0.226 37.995 38.000 0.368 0.000 1.065 199 I HN 0.429 nan 8.210 nan 0.000 0.418 200 F N -1.964 117.816 119.950 -0.283 0.000 2.789 200 F HA 0.416 4.942 4.527 -0.000 0.000 0.319 200 F C -0.456 175.153 175.800 -0.318 0.000 1.168 200 F CA -1.795 56.039 58.000 -0.277 0.000 0.934 200 F CB 0.236 39.100 39.000 -0.227 0.000 1.375 200 F HN -0.329 nan 8.300 nan 0.000 0.480 201 N N 1.264 119.919 118.700 -0.076 0.000 2.410 201 N HA 0.009 4.749 4.740 -0.000 0.000 0.281 201 N C 0.316 175.732 175.510 -0.156 0.000 1.241 201 N CA 0.057 53.011 53.050 -0.160 0.000 0.998 201 N CB -0.425 38.063 38.487 0.002 0.000 1.376 201 N HN 0.609 nan 8.380 nan 0.000 0.490 202 Y N 0.938 120.928 120.300 -0.515 0.000 2.465 202 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 202 Y C 1.697 177.522 175.900 -0.124 0.000 1.150 202 Y CA 0.400 58.214 58.100 -0.476 0.000 1.293 202 Y CB -0.233 37.979 38.460 -0.413 0.000 0.977 202 Y HN 0.561 nan 8.280 nan 0.000 0.556 203 D N -0.234 120.208 120.400 0.071 0.000 2.350 203 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 203 D C 1.794 178.160 176.300 0.109 0.000 0.968 203 D CA 0.494 54.538 54.000 0.073 0.000 0.894 203 D CB 0.095 40.915 40.800 0.034 0.000 0.909 203 D HN 0.361 nan 8.370 nan 0.000 0.520 204 L N 0.440 121.767 121.223 0.173 0.000 2.492 204 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 204 L C 1.073 178.092 176.870 0.248 0.000 1.132 204 L CA -0.001 54.955 54.840 0.193 0.000 0.850 204 L CB 0.123 42.315 42.059 0.221 0.000 0.966 204 L HN -0.114 nan 8.230 nan 0.000 0.454 205 I N 0.863 121.598 120.570 0.276 0.000 2.648 205 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 205 I C 0.467 176.749 176.117 0.276 0.000 1.153 205 I CA 0.514 62.007 61.300 0.322 0.000 1.426 205 I CB 0.334 38.452 38.000 0.197 0.000 1.381 205 I HN 0.011 nan 8.210 nan 0.000 0.571 206 K N 5.225 125.846 120.400 0.368 0.000 2.258 206 K HA 0.255 4.575 4.320 -0.000 0.000 0.236 206 K C 0.567 177.175 176.600 0.014 0.000 1.008 206 K CA -0.812 55.499 56.287 0.041 0.000 0.869 206 K CB 1.279 33.669 32.500 -0.184 0.000 1.171 206 K HN 0.368 nan 8.250 nan 0.000 0.447 207 K N 0.793 121.178 120.400 -0.025 0.000 2.209 207 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 207 K C 0.304 176.887 176.600 -0.028 0.000 1.048 207 K CA 1.685 57.964 56.287 -0.013 0.000 0.940 207 K CB 0.210 32.700 32.500 -0.017 0.000 0.729 207 K HN 0.392 nan 8.250 nan 0.000 0.451 208 D N -0.306 120.038 120.400 -0.093 0.000 2.349 208 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 208 D C -0.071 176.198 176.300 -0.051 0.000 1.029 208 D CA 0.432 54.379 54.000 -0.088 0.000 0.879 208 D CB -0.099 40.625 40.800 -0.126 0.000 0.906 208 D HN 0.400 nan 8.370 nan 0.000 0.528 209 H N -0.174 118.899 119.070 0.005 0.000 2.615 209 H HA 0.277 4.833 4.556 -0.000 0.000 0.363 209 H C -0.197 175.135 175.328 0.007 0.000 1.148 209 H CA -0.382 55.672 56.048 0.009 0.000 1.401 209 H CB 1.435 31.209 29.762 0.018 0.000 1.461 209 H HN -0.264 nan 8.280 nan 0.000 0.588 210 V N 4.053 124.066 119.914 0.164 0.000 2.350 210 V HA 0.159 4.279 4.120 -0.000 0.000 0.285 210 V C -0.614 175.511 176.094 0.051 0.000 1.014 210 V CA -0.606 61.740 62.300 0.077 0.000 0.831 210 V CB 1.275 33.126 31.823 0.047 0.000 1.000 210 V HN 0.409 nan 8.190 nan 0.000 0.433 211 V N 5.889 125.822 119.914 0.032 0.000 2.370 211 V HA 0.607 4.727 4.120 -0.000 0.000 0.283 211 V C -0.150 175.955 176.094 0.018 0.000 1.023 211 V CA -0.620 61.686 62.300 0.010 0.000 0.857 211 V CB 1.818 33.629 31.823 -0.020 0.000 0.985 211 V HN 0.619 nan 8.190 nan 0.000 0.443 212 V N 3.819 123.759 119.914 0.044 0.000 2.656 212 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 212 V C -1.456 174.684 176.094 0.077 0.000 1.051 212 V CA -0.284 62.057 62.300 0.068 0.000 0.893 212 V CB 2.077 33.967 31.823 0.110 0.000 0.999 212 V HN 0.931 nan 8.190 nan 0.000 0.426 213 D N 4.216 124.651 120.400 0.058 0.000 2.505 213 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 213 D C 0.925 177.247 176.300 0.036 0.000 1.082 213 D CA -0.397 53.627 54.000 0.040 0.000 0.839 213 D CB 2.054 42.860 40.800 0.009 0.000 1.317 213 D HN 0.699 nan 8.370 nan 0.000 0.497 214 I N 0.923 121.501 120.570 0.014 0.000 3.291 214 I HA 0.209 4.379 4.170 -0.000 0.000 0.279 214 I C 0.578 176.586 176.117 -0.183 0.000 1.294 214 I CA 0.031 61.315 61.300 -0.025 0.000 1.428 214 I CB -0.064 37.915 38.000 -0.035 0.000 1.070 214 I HN 0.172 nan 8.210 nan 0.000 0.478 215 I N 1.963 122.423 120.570 -0.184 0.000 2.556 215 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 215 I C 0.851 176.844 176.117 -0.207 0.000 1.114 215 I CA -0.375 60.726 61.300 -0.332 0.000 1.418 215 I CB 0.583 38.512 38.000 -0.119 0.000 1.394 215 I HN 0.143 nan 8.210 nan 0.000 0.552 216 Y N 4.676 125.014 120.300 0.063 0.000 2.716 216 Y HA -0.059 4.491 4.550 -0.000 0.000 0.302 216 Y C 0.708 176.631 175.900 0.039 0.000 1.160 216 Y CA -0.340 57.793 58.100 0.055 0.000 1.362 216 Y CB -1.338 37.158 38.460 0.060 0.000 0.988 216 Y HN 0.444 nan 8.280 nan 0.000 0.546 217 K N 0.008 120.533 120.400 0.210 0.000 2.400 217 K HA 0.368 4.688 4.320 -0.000 0.000 0.246 217 K C -0.840 175.805 176.600 0.075 0.000 0.995 217 K CA -0.998 55.368 56.287 0.131 0.000 0.840 217 K CB 1.677 34.255 32.500 0.131 0.000 1.293 217 K HN -0.004 nan 8.250 nan 0.000 0.445 218 E N 1.942 122.173 120.200 0.052 0.000 2.351 218 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 218 E C -0.595 176.021 176.600 0.027 0.000 1.031 218 E CA -0.054 56.364 56.400 0.029 0.000 0.911 218 E CB 0.568 30.280 29.700 0.020 0.000 0.986 218 E HN 0.611 nan 8.360 nan 0.000 0.446 219 T N 1.393 115.955 114.554 0.014 0.000 2.897 219 T HA 0.191 4.541 4.350 -0.000 0.000 0.278 219 T C 1.072 175.774 174.700 0.003 0.000 0.981 219 T CA -0.838 61.273 62.100 0.018 0.000 0.973 219 T CB 1.384 70.262 68.868 0.017 0.000 1.092 219 T HN 0.488 nan 8.240 nan 0.000 0.543 220 K N -0.602 119.823 120.400 0.042 0.000 2.097 220 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 220 K C 2.048 178.621 176.600 -0.046 0.000 1.049 220 K CA 1.040 57.371 56.287 0.074 0.000 0.933 220 K CB -0.484 32.125 32.500 0.181 0.000 0.717 220 K HN 0.487 nan 8.250 nan 0.000 0.442 221 L N 1.263 122.349 121.223 -0.228 0.000 1.989 221 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 221 L C 1.841 178.449 176.870 -0.436 0.000 1.071 221 L CA 1.734 56.076 54.840 -0.830 0.000 0.749 221 L CB -0.438 41.248 42.059 -0.622 0.000 0.890 221 L HN 0.249 nan 8.230 nan 0.000 0.431 222 L N -0.592 120.508 121.223 -0.205 0.000 2.141 222 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 222 L C 2.666 179.486 176.870 -0.084 0.000 1.094 222 L CA 1.368 56.139 54.840 -0.115 0.000 0.763 222 L CB -0.708 41.318 42.059 -0.054 0.000 0.908 222 L HN 0.361 nan 8.230 nan 0.000 0.437 223 K N 0.750 121.109 120.400 -0.069 0.000 2.002 223 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 223 K C 2.186 178.764 176.600 -0.036 0.000 1.048 223 K CA 1.517 57.784 56.287 -0.033 0.000 0.930 223 K CB 0.129 32.624 32.500 -0.009 0.000 0.714 223 K HN -0.015 nan 8.250 nan 0.000 0.438 224 K N 0.537 120.904 120.400 -0.054 0.000 2.057 224 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 224 K C 1.886 178.460 176.600 -0.044 0.000 1.049 224 K CA 1.442 57.711 56.287 -0.030 0.000 0.931 224 K CB -0.444 32.061 32.500 0.008 0.000 0.714 224 K HN 0.304 nan 8.250 nan 0.000 0.440 225 A N 0.937 123.701 122.820 -0.094 0.000 1.902 225 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 225 A C 2.097 179.673 177.584 -0.014 0.000 1.181 225 A CA 1.891 53.899 52.037 -0.048 0.000 0.623 225 A CB -0.459 18.498 19.000 -0.072 0.000 0.818 225 A HN 0.286 nan 8.150 nan 0.000 0.443 226 K N -0.371 120.015 120.400 -0.022 0.000 2.057 226 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 226 K C 2.047 178.646 176.600 -0.002 0.000 1.049 226 K CA 1.682 57.964 56.287 -0.008 0.000 0.931 226 K CB -0.177 32.316 32.500 -0.010 0.000 0.714 226 K HN 0.633 nan 8.250 nan 0.000 0.440 227 E N 0.433 120.632 120.200 -0.002 0.000 2.085 227 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 227 E C 1.620 178.225 176.600 0.009 0.000 0.994 227 E CA 1.166 57.568 56.400 0.004 0.000 0.801 227 E CB 0.215 29.918 29.700 0.006 0.000 0.743 227 E HN 0.087 nan 8.360 nan 0.000 0.453 228 K N -0.861 119.548 120.400 0.014 0.000 2.442 228 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 228 K C 1.172 177.782 176.600 0.017 0.000 1.042 228 K CA 0.895 57.196 56.287 0.023 0.000 0.958 228 K CB 0.312 32.838 32.500 0.043 0.000 0.766 228 K HN 0.392 nan 8.250 nan 0.000 0.474 229 G N 0.429 109.237 108.800 0.012 0.000 2.157 229 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 229 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 229 G C 0.294 175.201 174.900 0.012 0.000 0.979 229 G CA 0.298 45.403 45.100 0.008 0.000 0.650 229 G HN 0.539 nan 8.290 nan 0.000 0.529 230 A N -0.098 122.736 122.820 0.023 0.000 2.332 230 A HA 0.652 4.972 4.320 -0.000 0.000 0.258 230 A C 0.653 178.250 177.584 0.023 0.000 1.087 230 A CA 0.147 52.206 52.037 0.036 0.000 0.802 230 A CB 0.401 19.445 19.000 0.073 0.000 1.042 230 A HN 0.384 nan 8.150 nan 0.000 0.489 231 K N 0.727 121.142 120.400 0.025 0.000 2.339 231 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 231 K C -0.515 176.092 176.600 0.011 0.000 1.050 231 K CA -0.257 56.037 56.287 0.012 0.000 0.956 231 K CB 0.442 32.947 32.500 0.008 0.000 0.990 231 K HN 0.527 nan 8.250 nan 0.000 0.475 232 L N 1.669 122.894 121.223 0.002 0.000 2.323 232 L HA 0.789 5.129 4.340 -0.000 0.000 0.265 232 L C -1.124 175.747 176.870 0.001 0.000 1.012 232 L CA -1.459 53.380 54.840 -0.001 0.000 0.820 232 L CB 0.634 42.687 42.059 -0.009 0.000 1.334 232 L HN 0.516 nan 8.230 nan 0.000 0.427 233 L N 1.985 123.213 121.223 0.007 0.000 2.614 233 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 233 L C -1.039 175.850 176.870 0.031 0.000 0.940 233 L CA -0.136 54.714 54.840 0.016 0.000 0.903 233 L CB 1.574 43.638 42.059 0.008 0.000 1.306 233 L HN 0.977 nan 8.230 nan 0.000 0.410 234 D N 2.717 123.140 120.400 0.039 0.000 2.511 234 D HA 0.476 5.116 4.640 -0.000 0.000 0.276 234 D C 1.068 177.408 176.300 0.067 0.000 1.220 234 D CA 0.105 54.133 54.000 0.048 0.000 1.077 234 D CB 0.692 41.524 40.800 0.053 0.000 1.126 234 D HN 0.595 nan 8.370 nan 0.000 0.583 235 G N -1.218 107.618 108.800 0.059 0.000 2.813 235 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 235 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 235 G C 1.163 176.140 174.900 0.129 0.000 1.150 235 G CA 0.194 45.336 45.100 0.069 0.000 0.785 235 G HN 0.356 nan 8.290 nan 0.000 0.535 236 L N 1.721 123.027 121.223 0.138 0.000 1.989 236 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 236 L C 0.019 176.934 176.870 0.075 0.000 1.071 236 L CA 2.103 57.014 54.840 0.118 0.000 0.749 236 L CB -1.078 41.028 42.059 0.080 0.000 0.890 236 L HN 0.036 nan 8.230 nan 0.000 0.431 237 P HA -0.221 nan 4.420 nan 0.000 0.216 237 P C 2.065 179.507 177.300 0.237 0.000 1.153 237 P CA 1.865 65.087 63.100 0.205 0.000 0.858 237 P CB -0.223 31.601 31.700 0.206 0.000 0.789 238 M N -1.096 118.634 119.600 0.217 0.000 2.080 238 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 238 M C 1.882 178.295 176.300 0.188 0.000 1.068 238 M CA 1.830 57.274 55.300 0.240 0.000 1.109 238 M CB -0.768 31.974 32.600 0.236 0.000 1.342 238 M HN -0.118 nan 8.290 nan 0.000 0.405 239 L N 0.833 122.139 121.223 0.137 0.000 2.079 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 239 L C 1.945 178.758 176.870 -0.095 0.000 1.081 239 L CA 1.858 56.768 54.840 0.117 0.000 0.752 239 L CB -0.700 41.470 42.059 0.184 0.000 0.896 239 L HN 0.396 nan 8.230 nan 0.000 0.433 240 L N -2.668 118.364 121.223 -0.318 0.000 2.068 240 L HA -0.177 4.163 4.340 -0.000 0.000 0.204 240 L C 2.411 179.056 176.870 -0.375 0.000 1.076 240 L CA 1.346 55.744 54.840 -0.737 0.000 0.753 240 L CB -0.666 40.833 42.059 -0.933 0.000 0.910 240 L HN 0.332 nan 8.230 nan 0.000 0.439 241 W N 0.974 122.224 121.300 -0.083 0.000 2.363 241 W HA -0.258 4.402 4.660 -0.000 0.000 0.296 241 W C 2.812 179.297 176.519 -0.058 0.000 1.212 241 W CA 0.969 58.292 57.345 -0.035 0.000 1.260 241 W CB -0.023 29.427 29.460 -0.016 0.000 1.131 241 W HN 0.325 nan 8.180 nan 0.000 0.530 242 Q N -0.361 119.565 119.800 0.210 0.000 2.172 242 Q HA 0.016 4.355 4.340 -0.000 0.000 0.200 242 Q C 2.125 178.202 176.000 0.128 0.000 0.964 242 Q CA 2.007 57.891 55.803 0.135 0.000 0.855 242 Q CB -1.399 27.427 28.738 0.147 0.000 0.918 242 Q HN 0.135 nan 8.270 nan 0.000 0.444 243 G N 1.158 110.058 108.800 0.166 0.000 2.402 243 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 243 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 243 G C 1.494 176.507 174.900 0.187 0.000 1.162 243 G CA 0.790 46.065 45.100 0.291 0.000 0.777 243 G HN 0.355 nan 8.290 nan 0.000 0.539 244 I N 0.482 121.102 120.570 0.083 0.000 2.286 244 I HA -0.115 4.054 4.170 -0.000 0.000 0.248 244 I C 2.712 178.912 176.117 0.139 0.000 1.115 244 I CA 0.901 62.246 61.300 0.076 0.000 1.392 244 I CB -0.044 37.943 38.000 -0.021 0.000 1.065 244 I HN 0.115 nan 8.210 nan 0.000 0.418 245 E N 0.781 121.040 120.200 0.098 0.000 2.107 245 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 245 E C 2.317 178.830 176.600 -0.146 0.000 0.982 245 E CA 1.265 57.665 56.400 0.001 0.000 0.809 245 E CB -0.125 29.551 29.700 -0.040 0.000 0.756 245 E HN 0.472 nan 8.360 nan 0.000 0.459 246 A N 0.560 123.246 122.820 -0.223 0.000 1.930 246 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 246 A C 2.045 179.119 177.584 -0.851 0.000 1.175 246 A CA 0.959 52.581 52.037 -0.692 0.000 0.627 246 A CB -0.754 17.814 19.000 -0.720 0.000 0.815 246 A HN 0.256 nan 8.150 nan 0.000 0.443 247 F N 0.647 120.396 119.950 -0.333 0.000 2.134 247 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 247 F C 2.215 178.028 175.800 0.022 0.000 1.097 247 F CA 2.153 60.188 58.000 0.058 0.000 1.264 247 F CB -0.072 38.992 39.000 0.106 0.000 1.001 247 F HN 0.213 nan 8.300 nan 0.000 0.479 248 K N 0.459 120.888 120.400 0.048 0.000 2.057 248 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 248 K C 2.152 178.674 176.600 -0.129 0.000 1.050 248 K CA 1.795 58.080 56.287 -0.005 0.000 0.935 248 K CB -0.316 32.203 32.500 0.031 0.000 0.715 248 K HN 0.348 nan 8.250 nan 0.000 0.439 249 I N -0.040 120.361 120.570 -0.281 0.000 2.226 249 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 249 I C 2.030 178.015 176.117 -0.220 0.000 1.100 249 I CA 0.998 62.066 61.300 -0.387 0.000 1.374 249 I CB -0.290 37.263 38.000 -0.745 0.000 1.057 249 I HN 0.360 nan 8.210 nan 0.000 0.413 250 W N 0.974 122.189 121.300 -0.143 0.000 2.407 250 W HA -0.050 4.609 4.660 -0.000 0.000 0.305 250 W C 2.030 178.466 176.519 -0.139 0.000 1.196 250 W CA 0.736 58.031 57.345 -0.083 0.000 1.311 250 W CB -1.025 28.447 29.460 0.019 0.000 1.135 250 W HN 0.234 nan 8.180 nan 0.000 0.514 251 N N -1.308 117.358 118.700 -0.057 0.000 2.184 251 N HA 0.128 4.868 4.740 -0.000 0.000 0.206 251 N C 1.633 177.106 175.510 -0.061 0.000 1.151 251 N CA 0.952 53.922 53.050 -0.134 0.000 0.878 251 N CB 0.856 39.087 38.487 -0.426 0.000 1.014 251 N HN 0.171 nan 8.380 nan 0.000 0.512 252 G N 0.956 109.731 108.800 -0.041 0.000 2.257 252 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 252 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 252 G C 0.355 175.283 174.900 0.047 0.000 0.984 252 G CA 0.571 45.673 45.100 0.003 0.000 0.626 252 G HN 0.453 nan 8.290 nan 0.000 0.540 253 C N 1.564 120.909 119.300 0.074 0.000 2.536 253 C HA 0.566 5.026 4.460 -0.000 0.000 0.396 253 C C 0.603 175.739 174.990 0.243 0.000 1.279 253 C CA -0.453 58.675 59.018 0.183 0.000 2.148 253 C CB 0.491 28.404 27.740 0.288 0.000 2.584 253 C HN 0.476 nan 8.230 nan 0.000 0.579 254 E N 3.046 123.372 120.200 0.211 0.000 2.101 254 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 254 E C -0.895 175.797 176.600 0.153 0.000 0.897 254 E CA -0.283 56.224 56.400 0.179 0.000 0.744 254 E CB 1.162 30.940 29.700 0.129 0.000 1.140 254 E HN 0.448 nan 8.360 nan 0.000 0.419 255 V N 4.194 124.156 119.914 0.080 0.000 2.607 255 V HA 0.217 4.337 4.120 -0.000 0.000 0.289 255 V C -1.939 174.007 176.094 -0.247 0.000 1.053 255 V CA -1.884 60.295 62.300 -0.202 0.000 0.996 255 V CB 0.807 32.364 31.823 -0.443 0.000 0.995 255 V HN 0.542 nan 8.190 nan 0.000 0.476 256 P HA 0.068 nan 4.420 nan 0.000 0.268 256 P C 0.250 177.370 177.300 -0.300 0.000 1.205 256 P CA -0.029 62.946 63.100 -0.208 0.000 0.771 256 P CB 0.360 31.954 31.700 -0.177 0.000 0.858 257 Y N 2.777 122.832 120.300 -0.408 0.000 2.165 257 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 257 Y C 2.283 177.917 175.900 -0.443 0.000 1.155 257 Y CA 2.496 60.221 58.100 -0.627 0.000 1.164 257 Y CB -0.599 37.424 38.460 -0.728 0.000 0.978 257 Y HN 0.400 nan 8.280 nan 0.000 0.513 258 S N -1.030 114.584 115.700 -0.143 0.000 2.402 258 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 258 S C 1.984 176.421 174.600 -0.273 0.000 1.030 258 S CA 1.512 59.618 58.200 -0.157 0.000 1.003 258 S CB -1.373 61.789 63.200 -0.064 0.000 0.813 258 S HN 0.288 nan 8.310 nan 0.000 0.477 259 V N 2.588 122.298 119.914 -0.339 0.000 2.287 259 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 259 V C 3.114 178.997 176.094 -0.351 0.000 1.053 259 V CA 1.849 63.945 62.300 -0.340 0.000 1.027 259 V CB -1.542 29.973 31.823 -0.513 0.000 0.646 259 V HN 0.684 nan 8.190 nan 0.000 0.447 260 A N -0.723 121.799 122.820 -0.496 0.000 1.873 260 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 260 A C 2.326 179.606 177.584 -0.508 0.000 1.186 260 A CA 1.621 53.354 52.037 -0.506 0.000 0.616 260 A CB -0.530 18.016 19.000 -0.757 0.000 0.823 260 A HN 0.508 nan 8.150 nan 0.000 0.442 261 E N 0.362 120.160 120.200 -0.670 0.000 2.049 261 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 261 E C 2.251 178.699 176.600 -0.253 0.000 1.007 261 E CA 1.357 57.462 56.400 -0.491 0.000 0.809 261 E CB -0.308 29.142 29.700 -0.417 0.000 0.749 261 E HN 0.553 nan 8.360 nan 0.000 0.450 262 R N 0.201 120.576 120.500 -0.208 0.000 2.096 262 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 262 R C 2.690 178.928 176.300 -0.103 0.000 1.139 262 R CA 1.814 57.839 56.100 -0.125 0.000 0.952 262 R CB -0.504 29.733 30.300 -0.105 0.000 0.854 262 R HN 0.274 nan 8.270 nan 0.000 0.436 263 S N -0.066 115.565 115.700 -0.115 0.000 2.419 263 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 263 S C 1.950 176.519 174.600 -0.051 0.000 1.016 263 S CA 1.301 59.458 58.200 -0.072 0.000 0.974 263 S CB -0.199 62.966 63.200 -0.059 0.000 0.786 263 S HN 0.095 nan 8.310 nan 0.000 0.492 264 V N 1.389 121.260 119.914 -0.072 0.000 3.354 264 V HA 0.137 4.257 4.120 -0.000 0.000 0.258 264 V C 2.599 178.665 176.094 -0.047 0.000 1.159 264 V CA 0.243 62.515 62.300 -0.047 0.000 1.125 264 V CB -0.676 31.106 31.823 -0.068 0.000 0.774 264 V HN 0.315 nan 8.190 nan 0.000 0.464 265 R N 1.132 121.597 120.500 -0.059 0.000 2.234 265 R HA -0.197 4.143 4.340 -0.000 0.000 0.262 265 R C 0.826 177.109 176.300 -0.027 0.000 1.150 265 R CA 1.711 57.786 56.100 -0.043 0.000 0.981 265 R CB -0.960 29.314 30.300 -0.042 0.000 0.899 265 R HN 0.604 nan 8.270 nan 0.000 0.458 266 D N 0.000 120.385 120.400 -0.024 0.000 6.856 266 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 266 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 266 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683