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 1l0v_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.103 62.100 0.004 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 T N 0.534 115.091 114.554 0.006 0.000 2.940 2 T HA 0.242 4.592 4.350 0.000 0.000 0.309 2 T C 0.758 175.463 174.700 0.008 0.000 1.056 2 T CA 0.056 62.160 62.100 0.007 0.000 1.137 2 T CB 0.043 68.915 68.868 0.007 0.000 0.976 2 T HN 0.662 nan 8.240 nan 0.000 0.547 3 K N 3.221 123.626 120.400 0.008 0.000 2.397 3 K HA 0.174 4.494 4.320 0.000 0.000 0.202 3 K C 0.518 177.125 176.600 0.012 0.000 1.022 3 K CA -0.141 56.152 56.287 0.009 0.000 1.141 3 K CB 0.421 32.925 32.500 0.007 0.000 0.857 3 K HN 0.430 nan 8.250 nan 0.000 0.514 4 R N 1.549 122.057 120.500 0.013 0.000 2.265 4 R HA 0.182 4.522 4.340 0.000 0.000 0.314 4 R C -0.138 176.176 176.300 0.024 0.000 1.053 4 R CA -0.055 56.055 56.100 0.017 0.000 0.931 4 R CB 0.853 31.162 30.300 0.015 0.000 1.024 4 R HN -0.114 nan 8.270 nan 0.000 0.457 5 K N 3.977 124.397 120.400 0.033 0.000 2.679 5 K HA 0.255 4.575 4.320 0.000 0.000 0.188 5 K C -2.325 174.318 176.600 0.072 0.000 1.055 5 K CA -1.620 54.695 56.287 0.048 0.000 1.006 5 K CB 0.981 33.511 32.500 0.050 0.000 1.317 5 K HN 0.320 nan 8.250 nan 0.000 0.584 6 P HA -0.105 nan 4.420 nan 0.000 0.261 6 P C -1.352 176.006 177.300 0.097 0.000 1.203 6 P CA 0.051 63.190 63.100 0.066 0.000 0.767 6 P CB 0.027 31.745 31.700 0.029 0.000 0.785 7 Y N 4.129 124.429 120.300 -0.000 0.000 2.350 7 Y HA 0.313 4.863 4.550 -0.000 0.000 0.340 7 Y C -0.276 175.624 175.900 0.000 0.000 1.006 7 Y CA -0.531 57.569 58.100 0.001 0.000 1.166 7 Y CB 0.803 39.264 38.460 0.002 0.000 1.168 7 Y HN 0.095 nan 8.280 nan 0.000 0.502 8 V N 8.134 127.769 119.914 -0.465 0.000 2.333 8 V HA 0.382 4.502 4.120 0.000 0.000 0.274 8 V C -0.069 175.756 176.094 -0.449 0.000 1.028 8 V CA -0.853 61.249 62.300 -0.329 0.000 0.851 8 V CB 0.721 32.418 31.823 -0.209 0.000 1.000 8 V HN 0.676 nan 8.190 nan 0.000 0.456 9 R N 6.005 126.370 120.500 -0.225 0.000 2.449 9 R HA 0.299 4.639 4.340 0.000 0.000 0.296 9 R C -1.908 174.339 176.300 -0.089 0.000 1.047 9 R CA -0.928 55.108 56.100 -0.108 0.000 1.018 9 R CB 0.458 30.780 30.300 0.037 0.000 0.962 9 R HN 0.571 nan 8.270 nan 0.000 0.428 10 P HA 0.082 nan 4.420 nan 0.000 0.276 10 P C -0.946 176.352 177.300 -0.003 0.000 1.244 10 P CA -0.359 62.716 63.100 -0.041 0.000 0.801 10 P CB 0.970 32.653 31.700 -0.028 0.000 1.006 11 M N 1.943 121.545 119.600 0.003 0.000 2.043 11 M HA 0.186 4.666 4.480 0.000 0.000 0.322 11 M C 0.390 176.745 176.300 0.091 0.000 0.962 11 M CA -0.435 54.884 55.300 0.032 0.000 0.927 11 M CB 1.264 33.842 32.600 -0.037 0.000 1.466 11 M HN 0.527 nan 8.290 nan 0.000 0.412 12 T N 0.098 114.730 114.554 0.131 0.000 2.726 12 T HA 0.151 4.501 4.350 0.000 0.000 0.294 12 T C 1.184 176.033 174.700 0.249 0.000 1.013 12 T CA -0.088 62.096 62.100 0.141 0.000 0.996 12 T CB 0.796 69.716 68.868 0.088 0.000 1.016 12 T HN 0.723 nan 8.240 nan 0.000 0.529 13 S N -1.077 114.735 115.700 0.187 0.000 2.603 13 S HA 0.031 4.501 4.470 0.000 0.000 0.220 13 S C 1.367 176.061 174.600 0.156 0.000 0.967 13 S CA 0.312 58.657 58.200 0.242 0.000 0.920 13 S CB -0.921 62.382 63.200 0.171 0.000 0.773 13 S HN 1.026 nan 8.310 nan 0.000 0.529 14 T N -1.470 113.077 114.554 -0.011 0.000 3.248 14 T HA 0.222 4.572 4.350 0.000 0.000 0.271 14 T C 1.327 175.748 174.700 -0.465 0.000 1.005 14 T CA -0.594 61.274 62.100 -0.387 0.000 0.902 14 T CB -0.778 67.911 68.868 -0.298 0.000 1.102 14 T HN 0.681 nan 8.240 nan 0.000 0.548 15 W N 1.482 122.703 121.300 -0.133 0.000 2.358 15 W HA -0.079 4.581 4.660 0.001 0.000 0.303 15 W C 1.749 178.254 176.519 -0.024 0.000 1.208 15 W CA 0.752 58.061 57.345 -0.059 0.000 1.274 15 W CB -1.228 28.229 29.460 -0.006 0.000 1.138 15 W HN 0.551 nan 8.180 nan 0.000 0.515 16 W N 1.997 122.646 121.300 -1.084 0.000 2.465 16 W HA 0.046 4.705 4.660 -0.000 0.000 0.268 16 W C 1.508 177.911 176.519 -0.194 0.000 1.242 16 W CA 0.765 57.579 57.345 -0.886 0.000 1.248 16 W CB -1.224 27.369 29.460 -1.446 0.000 1.118 16 W HN -0.030 nan 8.180 nan 0.000 0.587 17 K N 0.959 120.699 120.400 -1.101 0.000 2.283 17 K HA -0.146 4.174 4.320 0.000 0.000 0.202 17 K C 2.061 178.528 176.600 -0.221 0.000 1.048 17 K CA 1.153 56.952 56.287 -0.812 0.000 0.948 17 K CB 0.074 32.002 32.500 -0.954 0.000 0.742 17 K HN -0.026 nan 8.250 nan 0.000 0.458 18 K N 1.090 121.450 120.400 -0.068 0.000 1.978 18 K HA -0.120 4.200 4.320 0.000 0.000 0.221 18 K C 1.178 177.847 176.600 0.116 0.000 1.036 18 K CA 0.538 56.861 56.287 0.060 0.000 0.996 18 K CB -1.114 31.478 32.500 0.153 0.000 0.755 18 K HN 0.050 nan 8.250 nan 0.000 0.445 19 L N 3.193 124.539 121.223 0.205 0.000 2.367 19 L HA 0.113 4.453 4.340 0.000 0.000 0.275 19 L C -1.940 175.033 176.870 0.172 0.000 1.129 19 L CA -1.182 53.732 54.840 0.122 0.000 0.839 19 L CB 0.806 42.838 42.059 -0.044 0.000 1.133 19 L HN 0.013 nan 8.230 nan 0.000 0.453 20 P HA -0.257 nan 4.420 nan 0.000 0.215 20 P C 1.376 178.830 177.300 0.257 0.000 1.163 20 P CA 1.669 64.880 63.100 0.185 0.000 0.894 20 P CB -0.114 31.665 31.700 0.132 0.000 0.791 21 F N -1.347 118.630 119.950 0.045 0.000 2.147 21 F HA -0.300 4.228 4.527 0.000 0.000 0.301 21 F C 2.040 178.003 175.800 0.272 0.000 1.084 21 F CA 1.683 59.725 58.000 0.071 0.000 1.268 21 F CB -0.703 38.236 39.000 -0.101 0.000 1.009 21 F HN -0.083 nan 8.300 nan 0.000 0.486 22 Y N -0.134 120.488 120.300 0.536 0.000 2.184 22 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 22 Y C 2.627 178.769 175.900 0.405 0.000 1.129 22 Y CA 1.152 59.569 58.100 0.529 0.000 1.144 22 Y CB -1.267 37.532 38.460 0.564 0.000 0.995 22 Y HN -0.060 nan 8.280 nan 0.000 0.513 23 R N -0.764 120.040 120.500 0.507 0.000 2.113 23 R HA -0.253 4.087 4.340 0.000 0.000 0.244 23 R C 2.214 178.654 176.300 0.234 0.000 1.142 23 R CA 2.105 58.437 56.100 0.387 0.000 0.953 23 R CB -0.909 29.586 30.300 0.325 0.000 0.860 23 R HN 0.320 nan 8.270 nan 0.000 0.438 24 F N 0.230 120.237 119.950 0.095 0.000 2.269 24 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 24 F C 2.071 177.867 175.800 -0.007 0.000 1.082 24 F CA 1.319 59.317 58.000 -0.003 0.000 1.360 24 F CB -0.250 38.698 39.000 -0.087 0.000 1.041 24 F HN 0.079 nan 8.300 nan 0.000 0.512 25 Y N 0.171 120.510 120.300 0.066 0.000 2.133 25 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 25 Y C 2.248 178.084 175.900 -0.106 0.000 1.134 25 Y CA 1.856 59.971 58.100 0.024 0.000 1.133 25 Y CB -0.572 38.014 38.460 0.209 0.000 0.987 25 Y HN -0.042 nan 8.280 nan 0.000 0.502 26 M N -0.148 119.262 119.600 -0.316 0.000 2.106 26 M HA -0.210 4.270 4.480 0.000 0.000 0.259 26 M C 2.275 178.260 176.300 -0.526 0.000 1.068 26 M CA 1.441 56.379 55.300 -0.604 0.000 1.100 26 M CB -1.602 30.542 32.600 -0.759 0.000 1.351 26 M HN 0.495 nan 8.290 nan 0.000 0.404 27 L N 0.329 121.304 121.223 -0.414 0.000 2.042 27 L HA -0.181 4.159 4.340 0.000 0.000 0.210 27 L C 2.700 179.309 176.870 -0.436 0.000 1.076 27 L CA 1.873 56.473 54.840 -0.400 0.000 0.749 27 L CB -0.674 41.141 42.059 -0.407 0.000 0.893 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 R N -0.560 119.624 120.500 -0.527 0.000 2.081 28 R HA -0.141 4.199 4.340 0.000 0.000 0.235 28 R C 1.909 178.049 176.300 -0.266 0.000 1.131 28 R CA 1.468 57.336 56.100 -0.386 0.000 0.960 28 R CB -0.149 29.959 30.300 -0.320 0.000 0.856 28 R HN 0.436 nan 8.270 nan 0.000 0.436 29 E N -0.584 119.386 120.200 -0.383 0.000 2.208 29 E HA -0.049 4.301 4.350 0.000 0.000 0.193 29 E C 1.820 178.275 176.600 -0.241 0.000 0.988 29 E CA 0.952 57.172 56.400 -0.300 0.000 0.828 29 E CB -0.286 29.149 29.700 -0.442 0.000 0.763 29 E HN 0.541 nan 8.360 nan 0.000 0.478 30 G N 1.610 110.239 108.800 -0.285 0.000 2.462 30 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 30 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 30 G C 1.740 176.538 174.900 -0.171 0.000 1.121 30 G CA 1.691 46.652 45.100 -0.232 0.000 0.758 30 G HN 0.425 nan 8.290 nan 0.000 0.559 31 T N -0.732 113.727 114.554 -0.158 0.000 2.897 31 T HA 0.089 4.439 4.350 0.000 0.000 0.271 31 T C 2.458 177.086 174.700 -0.120 0.000 1.084 31 T CA 1.618 63.644 62.100 -0.124 0.000 1.123 31 T CB -0.308 68.510 68.868 -0.084 0.000 0.865 31 T HN 0.388 nan 8.240 nan 0.000 0.496 32 A N 1.483 124.235 122.820 -0.113 0.000 1.892 32 A HA -0.029 4.291 4.320 0.000 0.000 0.218 32 A C 2.640 180.187 177.584 -0.061 0.000 1.188 32 A CA 2.049 54.029 52.037 -0.095 0.000 0.631 32 A CB -1.285 17.669 19.000 -0.078 0.000 0.822 32 A HN 0.462 nan 8.150 nan 0.000 0.447 33 V N 0.487 120.366 119.914 -0.059 0.000 2.219 33 V HA -0.216 3.904 4.120 0.000 0.000 0.248 33 V C 0.071 176.183 176.094 0.030 0.000 1.053 33 V CA 2.643 64.932 62.300 -0.018 0.000 1.009 33 V CB -1.916 29.878 31.823 -0.047 0.000 0.636 33 V HN 0.388 nan 8.190 nan 0.000 0.445 34 P HA -0.177 nan 4.420 nan 0.000 0.216 34 P C 1.664 179.043 177.300 0.132 0.000 1.150 34 P CA 2.038 65.132 63.100 -0.010 0.000 0.843 34 P CB -0.186 31.447 31.700 -0.112 0.000 0.787 35 A N -0.322 122.521 122.820 0.039 0.000 1.883 35 A HA -0.197 4.123 4.320 0.000 0.000 0.217 35 A C 2.306 179.963 177.584 0.121 0.000 1.186 35 A CA 2.569 54.628 52.037 0.037 0.000 0.624 35 A CB -1.916 17.025 19.000 -0.098 0.000 0.822 35 A HN 0.185 nan 8.150 nan 0.000 0.444 36 V N -3.244 116.724 119.914 0.090 0.000 2.323 36 V HA -0.214 3.906 4.120 0.000 0.000 0.244 36 V C 2.310 178.473 176.094 0.115 0.000 1.041 36 V CA 1.544 63.887 62.300 0.072 0.000 1.025 36 V CB -1.537 30.307 31.823 0.036 0.000 0.656 36 V HN 0.793 nan 8.190 nan 0.000 0.451 37 W N 1.098 122.393 121.300 -0.008 0.000 2.290 37 W HA -0.339 4.321 4.660 -0.000 0.000 0.318 37 W C 2.314 178.840 176.519 0.012 0.000 1.248 37 W CA 2.645 59.981 57.345 -0.014 0.000 1.263 37 W CB -1.037 28.429 29.460 0.010 0.000 1.147 37 W HN 0.382 nan 8.180 nan 0.000 0.494 38 F N 2.056 122.141 119.950 0.225 0.000 2.134 38 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 38 F C 2.790 178.556 175.800 -0.057 0.000 1.097 38 F CA 2.592 60.656 58.000 0.107 0.000 1.264 38 F CB -0.944 38.148 39.000 0.153 0.000 1.001 38 F HN -0.220 nan 8.300 nan 0.000 0.479 39 S N 0.385 116.052 115.700 -0.054 0.000 2.382 39 S HA -0.137 4.333 4.470 0.000 0.000 0.228 39 S C 2.068 176.514 174.600 -0.257 0.000 1.027 39 S CA 1.122 59.224 58.200 -0.163 0.000 0.991 39 S CB -0.333 62.833 63.200 -0.056 0.000 0.823 39 S HN 0.243 nan 8.310 nan 0.000 0.469 40 I N 1.855 122.245 120.570 -0.300 0.000 2.113 40 I HA -0.142 4.029 4.170 0.000 0.000 0.238 40 I C 2.380 178.143 176.117 -0.589 0.000 1.070 40 I CA 1.444 62.491 61.300 -0.422 0.000 1.332 40 I CB -1.605 36.077 38.000 -0.531 0.000 1.044 40 I HN 0.370 nan 8.210 nan 0.000 0.402 41 E N 0.698 120.461 120.200 -0.729 0.000 2.108 41 E HA -0.255 4.095 4.350 0.000 0.000 0.203 41 E C 2.353 178.737 176.600 -0.360 0.000 1.022 41 E CA 1.318 57.355 56.400 -0.604 0.000 0.823 41 E CB -0.258 29.187 29.700 -0.425 0.000 0.744 41 E HN 0.435 nan 8.360 nan 0.000 0.456 42 L N 0.662 121.613 121.223 -0.453 0.000 2.127 42 L HA -0.211 4.129 4.340 0.000 0.000 0.211 42 L C 2.451 179.185 176.870 -0.227 0.000 1.089 42 L CA 0.876 55.504 54.840 -0.353 0.000 0.757 42 L CB -0.472 41.354 42.059 -0.388 0.000 0.899 42 L HN 0.231 nan 8.230 nan 0.000 0.434 43 I N -1.162 119.308 120.570 -0.167 0.000 2.202 43 I HA -0.298 3.872 4.170 0.000 0.000 0.242 43 I C 2.536 178.731 176.117 0.129 0.000 1.091 43 I CA 1.204 62.506 61.300 0.002 0.000 1.368 43 I CB -0.428 37.615 38.000 0.072 0.000 1.058 43 I HN 0.083 nan 8.210 nan 0.000 0.410 44 F N 1.710 121.542 119.950 -0.196 0.000 2.043 44 F HA -0.217 4.310 4.527 0.000 0.000 0.297 44 F C 2.642 178.160 175.800 -0.470 0.000 1.118 44 F CA 1.518 59.371 58.000 -0.245 0.000 1.202 44 F CB -1.691 37.158 39.000 -0.252 0.000 0.965 44 F HN 0.061 nan 8.300 nan 0.000 0.482 45 G N -0.145 108.234 108.800 -0.701 0.000 2.476 45 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 45 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 45 G C 1.735 176.391 174.900 -0.406 0.000 1.164 45 G CA 1.032 45.347 45.100 -1.308 0.000 0.768 45 G HN 0.358 nan 8.290 nan 0.000 0.560 46 L N -0.380 120.689 121.223 -0.256 0.000 2.013 46 L HA -0.017 4.323 4.340 0.000 0.000 0.212 46 L C 2.512 179.221 176.870 -0.268 0.000 1.073 46 L CA 1.831 56.529 54.840 -0.238 0.000 0.753 46 L CB -0.704 41.163 42.059 -0.320 0.000 0.890 46 L HN 0.191 nan 8.230 nan 0.000 0.432 47 F N -0.519 119.362 119.950 -0.115 0.000 2.325 47 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 47 F C 2.406 178.153 175.800 -0.087 0.000 1.090 47 F CA 0.948 58.890 58.000 -0.097 0.000 1.392 47 F CB -0.890 38.043 39.000 -0.112 0.000 1.053 47 F HN 0.196 nan 8.300 nan 0.000 0.521 48 A N -0.400 122.442 122.820 0.037 0.000 1.929 48 A HA -0.110 4.210 4.320 0.000 0.000 0.216 48 A C 2.048 179.732 177.584 0.166 0.000 1.176 48 A CA 0.995 53.060 52.037 0.047 0.000 0.628 48 A CB -0.933 18.034 19.000 -0.055 0.000 0.816 48 A HN 0.310 nan 8.150 nan 0.000 0.444 49 L N -0.795 120.539 121.223 0.186 0.000 2.191 49 L HA -0.096 4.244 4.340 0.000 0.000 0.212 49 L C 2.053 178.941 176.870 0.029 0.000 1.103 49 L CA 1.849 56.795 54.840 0.176 0.000 0.769 49 L CB -0.217 41.864 42.059 0.037 0.000 0.908 49 L HN 0.144 nan 8.230 nan 0.000 0.438 50 K N -0.346 120.060 120.400 0.010 0.000 2.284 50 K HA 0.113 4.433 4.320 0.000 0.000 0.198 50 K C 1.021 177.642 176.600 0.034 0.000 1.048 50 K CA 0.589 56.874 56.287 -0.004 0.000 0.987 50 K CB -0.076 32.407 32.500 -0.029 0.000 0.800 50 K HN 0.507 nan 8.250 nan 0.000 0.486 51 N N 0.983 119.722 118.700 0.065 0.000 2.441 51 N HA 0.052 4.792 4.740 0.000 0.000 0.225 51 N C 0.080 175.625 175.510 0.058 0.000 1.208 51 N CA 0.080 53.162 53.050 0.055 0.000 0.847 51 N CB 0.190 38.706 38.487 0.048 0.000 1.121 51 N HN 0.188 nan 8.380 nan 0.000 0.479 52 G N 1.847 110.681 108.800 0.056 0.000 2.819 52 G HA2 -0.202 3.758 3.960 0.000 0.000 0.682 52 G HA3 -0.202 3.758 3.960 0.000 0.000 0.682 52 G C -1.517 173.451 174.900 0.112 0.000 1.481 52 G CA -0.902 44.233 45.100 0.058 0.000 0.904 52 G HN 0.066 nan 8.290 nan 0.000 0.563 53 P HA -0.211 nan 4.420 nan 0.000 0.218 53 P C 1.308 178.721 177.300 0.189 0.000 1.150 53 P CA 2.046 65.238 63.100 0.152 0.000 0.841 53 P CB 0.161 31.911 31.700 0.082 0.000 0.784 54 E N 0.713 120.986 120.200 0.122 0.000 2.038 54 E HA -0.169 4.181 4.350 0.000 0.000 0.195 54 E C 2.175 178.844 176.600 0.114 0.000 1.000 54 E CA 1.938 58.398 56.400 0.100 0.000 0.803 54 E CB -1.158 28.579 29.700 0.062 0.000 0.750 54 E HN 0.204 nan 8.360 nan 0.000 0.448 55 A N 0.758 123.651 122.820 0.122 0.000 1.897 55 A HA -0.135 4.185 4.320 0.000 0.000 0.215 55 A C 2.231 179.917 177.584 0.170 0.000 1.181 55 A CA 1.275 53.377 52.037 0.108 0.000 0.620 55 A CB -1.337 17.712 19.000 0.082 0.000 0.821 55 A HN 0.687 nan 8.150 nan 0.000 0.443 56 W N 1.073 122.418 121.300 0.076 0.000 2.342 56 W HA -0.214 4.446 4.660 -0.000 0.000 0.297 56 W C 2.044 178.681 176.519 0.198 0.000 1.213 56 W CA 2.097 59.526 57.345 0.139 0.000 1.251 56 W CB -0.278 29.236 29.460 0.091 0.000 1.136 56 W HN 0.411 nan 8.180 nan 0.000 0.526 57 A N 0.858 123.795 122.820 0.196 0.000 2.015 57 A HA -0.010 4.310 4.320 0.000 0.000 0.219 57 A C 2.276 179.859 177.584 -0.001 0.000 1.163 57 A CA 1.850 53.941 52.037 0.089 0.000 0.646 57 A CB -1.459 17.626 19.000 0.141 0.000 0.806 57 A HN 0.352 nan 8.150 nan 0.000 0.448 58 G N -1.347 107.473 108.800 0.032 0.000 2.421 58 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 58 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 58 G C 1.415 176.333 174.900 0.029 0.000 1.143 58 G CA 0.974 46.091 45.100 0.029 0.000 0.784 58 G HN 0.539 nan 8.290 nan 0.000 0.541 59 F N 1.230 121.071 119.950 -0.181 0.000 2.074 59 F HA -0.070 4.457 4.527 -0.000 0.000 0.293 59 F C 2.660 178.352 175.800 -0.181 0.000 1.116 59 F CA 1.402 59.269 58.000 -0.222 0.000 1.212 59 F CB -0.207 38.522 39.000 -0.452 0.000 0.998 59 F HN -0.022 nan 8.300 nan 0.000 0.471 60 V N 0.684 120.248 119.914 -0.584 0.000 2.453 60 V HA -0.367 3.753 4.120 0.000 0.000 0.252 60 V C 1.849 177.771 176.094 -0.287 0.000 1.068 60 V CA 2.380 64.369 62.300 -0.518 0.000 1.070 60 V CB -0.899 30.744 31.823 -0.300 0.000 0.664 60 V HN 0.430 nan 8.190 nan 0.000 0.461 61 D N -0.864 119.440 120.400 -0.160 0.000 2.178 61 D HA -0.192 4.448 4.640 0.000 0.000 0.202 61 D C 1.864 178.121 176.300 -0.072 0.000 0.974 61 D CA 1.030 54.983 54.000 -0.079 0.000 0.841 61 D CB -0.124 40.664 40.800 -0.020 0.000 0.953 61 D HN 0.459 nan 8.370 nan 0.000 0.478 62 F N 0.721 120.543 119.950 -0.215 0.000 2.084 62 F HA -0.073 4.454 4.527 -0.000 0.000 0.296 62 F C 1.722 177.409 175.800 -0.187 0.000 1.111 62 F CA 1.206 59.108 58.000 -0.164 0.000 1.224 62 F CB -0.221 38.697 39.000 -0.136 0.000 0.991 62 F HN -0.069 nan 8.300 nan 0.000 0.471 63 L N 0.115 121.135 121.223 -0.339 0.000 2.349 63 L HA -0.217 4.123 4.340 0.000 0.000 0.220 63 L C 1.997 178.693 176.870 -0.290 0.000 1.130 63 L CA 1.130 55.751 54.840 -0.365 0.000 0.791 63 L CB -0.796 41.056 42.059 -0.346 0.000 0.918 63 L HN 0.327 nan 8.230 nan 0.000 0.444 64 Q N -0.558 119.096 119.800 -0.243 0.000 2.403 64 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 64 Q C 1.546 177.449 176.000 -0.162 0.000 0.932 64 Q CA -0.242 55.465 55.803 -0.160 0.000 0.945 64 Q CB -0.005 28.668 28.738 -0.109 0.000 1.045 64 Q HN 0.435 nan 8.270 nan 0.000 0.511 65 N N 1.958 120.512 118.700 -0.243 0.000 2.063 65 N HA -0.221 4.519 4.740 0.000 0.000 0.158 65 N C -0.968 174.470 175.510 -0.120 0.000 0.717 65 N CA 2.174 55.099 53.050 -0.208 0.000 0.861 65 N CB -0.692 37.621 38.487 -0.291 0.000 0.936 65 N HN 0.298 nan 8.380 nan 0.000 1.115 66 P HA 0.187 nan 4.420 nan 0.000 0.258 66 P C 1.163 178.400 177.300 -0.105 0.000 1.416 66 P CA 0.125 63.160 63.100 -0.108 0.000 0.927 66 P CB 0.295 31.950 31.700 -0.074 0.000 1.444 67 V N 0.458 120.309 119.914 -0.106 0.000 2.626 67 V HA -0.153 3.967 4.120 0.000 0.000 0.252 67 V C 2.366 178.399 176.094 -0.102 0.000 1.067 67 V CA 1.125 63.373 62.300 -0.087 0.000 1.081 67 V CB -0.610 31.176 31.823 -0.062 0.000 0.686 67 V HN 0.093 nan 8.190 nan 0.000 0.468 68 I N -0.243 120.231 120.570 -0.159 0.000 2.676 68 I HA -0.104 4.066 4.170 0.000 0.000 0.259 68 I C 2.322 178.386 176.117 -0.088 0.000 1.194 68 I CA 1.215 62.426 61.300 -0.148 0.000 1.473 68 I CB -0.792 36.907 38.000 -0.501 0.000 1.096 68 I HN 0.189 nan 8.210 nan 0.000 0.443 69 V N 0.833 120.682 119.914 -0.107 0.000 2.453 69 V HA -0.192 3.928 4.120 0.000 0.000 0.247 69 V C 2.413 178.474 176.094 -0.055 0.000 1.048 69 V CA 1.311 63.571 62.300 -0.066 0.000 1.049 69 V CB -0.140 31.643 31.823 -0.067 0.000 0.672 69 V HN 0.240 nan 8.190 nan 0.000 0.457 70 I N -0.310 120.217 120.570 -0.071 0.000 2.163 70 I HA -0.237 3.933 4.170 0.000 0.000 0.240 70 I C 2.323 178.379 176.117 -0.102 0.000 1.081 70 I CA 1.764 63.019 61.300 -0.076 0.000 1.353 70 I CB -0.272 37.682 38.000 -0.077 0.000 1.054 70 I HN 0.210 nan 8.210 nan 0.000 0.407 71 I N 0.824 121.313 120.570 -0.134 0.000 2.194 71 I HA -0.383 3.787 4.170 0.000 0.000 0.246 71 I C 2.094 178.094 176.117 -0.195 0.000 1.093 71 I CA 1.935 63.091 61.300 -0.241 0.000 1.355 71 I CB -0.664 37.117 38.000 -0.364 0.000 1.046 71 I HN 0.366 nan 8.210 nan 0.000 0.413 72 N N 0.518 119.190 118.700 -0.047 0.000 2.188 72 N HA -0.121 4.619 4.740 0.000 0.000 0.184 72 N C 2.010 177.502 175.510 -0.031 0.000 1.018 72 N CA 0.733 53.806 53.050 0.038 0.000 0.858 72 N CB 0.029 38.596 38.487 0.133 0.000 0.989 72 N HN 0.289 nan 8.380 nan 0.000 0.426 73 L N 1.071 122.266 121.223 -0.046 0.000 2.046 73 L HA -0.155 4.185 4.340 0.000 0.000 0.208 73 L C 2.136 178.962 176.870 -0.074 0.000 1.077 73 L CA 1.009 55.819 54.840 -0.050 0.000 0.747 73 L CB -0.334 41.698 42.059 -0.045 0.000 0.896 73 L HN 0.230 nan 8.230 nan 0.000 0.432 74 I N -0.711 119.797 120.570 -0.104 0.000 2.286 74 I HA -0.277 3.893 4.170 0.000 0.000 0.248 74 I C 2.410 178.447 176.117 -0.133 0.000 1.115 74 I CA 1.423 62.649 61.300 -0.122 0.000 1.392 74 I CB -0.541 37.361 38.000 -0.163 0.000 1.065 74 I HN 0.262 nan 8.210 nan 0.000 0.418 75 T N 1.269 115.734 114.554 -0.148 0.000 2.833 75 T HA -0.168 4.182 4.350 0.000 0.000 0.269 75 T C 1.833 176.446 174.700 -0.146 0.000 1.054 75 T CA 1.203 63.218 62.100 -0.142 0.000 1.135 75 T CB -0.244 68.572 68.868 -0.086 0.000 0.869 75 T HN 0.197 nan 8.240 nan 0.000 0.466 76 L N 1.190 122.338 121.223 -0.125 0.000 2.072 76 L HA 0.219 4.559 4.340 0.000 0.000 0.205 76 L C 2.558 179.383 176.870 -0.076 0.000 1.079 76 L CA 1.615 56.386 54.840 -0.115 0.000 0.752 76 L CB -0.975 41.037 42.059 -0.078 0.000 0.906 76 L HN 0.186 nan 8.230 nan 0.000 0.436 77 A N -0.199 122.582 122.820 -0.065 0.000 1.858 77 A HA -0.122 4.198 4.320 0.000 0.000 0.216 77 A C 2.479 180.035 177.584 -0.047 0.000 1.190 77 A CA 1.965 53.977 52.037 -0.043 0.000 0.617 77 A CB -1.319 17.654 19.000 -0.045 0.000 0.827 77 A HN 0.563 nan 8.150 nan 0.000 0.443 78 A N -0.038 122.737 122.820 -0.075 0.000 1.873 78 A HA 0.049 4.369 4.320 0.000 0.000 0.218 78 A C 2.553 180.104 177.584 -0.055 0.000 1.193 78 A CA 2.623 54.613 52.037 -0.079 0.000 0.629 78 A CB -1.246 17.689 19.000 -0.108 0.000 0.826 78 A HN 1.233 nan 8.150 nan 0.000 0.447 79 A N -0.581 122.191 122.820 -0.079 0.000 1.948 79 A HA -0.113 4.207 4.320 0.000 0.000 0.220 79 A C 2.207 179.784 177.584 -0.013 0.000 1.177 79 A CA 1.683 53.675 52.037 -0.074 0.000 0.636 79 A CB -0.583 18.331 19.000 -0.142 0.000 0.815 79 A HN 0.505 nan 8.150 nan 0.000 0.449 80 L N -1.270 119.951 121.223 -0.003 0.000 2.072 80 L HA -0.116 4.224 4.340 0.000 0.000 0.205 80 L C 2.514 179.421 176.870 0.061 0.000 1.079 80 L CA 1.028 55.897 54.840 0.049 0.000 0.752 80 L CB -0.452 41.655 42.059 0.080 0.000 0.906 80 L HN 0.498 nan 8.230 nan 0.000 0.436 81 L N -0.323 120.924 121.223 0.040 0.000 2.127 81 L HA -0.264 4.076 4.340 0.000 0.000 0.211 81 L C 2.478 179.360 176.870 0.020 0.000 1.089 81 L CA 2.016 56.879 54.840 0.039 0.000 0.757 81 L CB -0.748 41.299 42.059 -0.019 0.000 0.899 81 L HN 0.300 nan 8.230 nan 0.000 0.434 82 H N -1.034 117.989 119.070 -0.077 0.000 2.299 82 H HA -0.120 4.435 4.556 -0.000 0.000 0.302 82 H C 1.970 177.218 175.328 -0.133 0.000 1.078 82 H CA 2.399 58.393 56.048 -0.089 0.000 1.323 82 H CB -0.454 29.219 29.762 -0.148 0.000 1.381 82 H HN 0.335 nan 8.280 nan 0.000 0.498 83 T N 1.558 115.903 114.554 -0.348 0.000 2.720 83 T HA -0.179 4.171 4.350 0.000 0.000 0.268 83 T C 1.967 176.249 174.700 -0.697 0.000 1.037 83 T CA 1.418 63.069 62.100 -0.749 0.000 1.144 83 T CB -0.175 68.307 68.868 -0.645 0.000 0.864 83 T HN 0.210 nan 8.240 nan 0.000 0.444 84 K N 1.086 121.404 120.400 -0.137 0.000 1.977 84 K HA -0.167 4.153 4.320 0.000 0.000 0.218 84 K C 2.654 179.318 176.600 0.106 0.000 1.051 84 K CA 2.422 58.838 56.287 0.216 0.000 0.953 84 K CB -1.079 31.590 32.500 0.282 0.000 0.727 84 K HN 0.563 nan 8.250 nan 0.000 0.445 85 T N -1.285 113.304 114.554 0.059 0.000 2.788 85 T HA -0.165 4.185 4.350 0.000 0.000 0.268 85 T C 1.907 176.611 174.700 0.007 0.000 1.044 85 T CA 1.136 63.286 62.100 0.083 0.000 1.139 85 T CB -0.706 68.227 68.868 0.108 0.000 0.867 85 T HN 0.441 nan 8.240 nan 0.000 0.454 86 W N 1.281 122.364 121.300 -0.362 0.000 2.355 86 W HA -0.042 4.618 4.660 0.000 0.000 0.309 86 W C 1.817 178.271 176.519 -0.109 0.000 1.206 86 W CA 0.722 57.851 57.345 -0.361 0.000 1.284 86 W CB -0.605 28.391 29.460 -0.774 0.000 1.145 86 W HN 0.334 nan 8.180 nan 0.000 0.502 87 F N 0.979 120.916 119.950 -0.021 0.000 2.171 87 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 87 F C 2.385 178.152 175.800 -0.055 0.000 1.090 87 F CA 1.248 59.199 58.000 -0.082 0.000 1.293 87 F CB -0.403 38.455 39.000 -0.236 0.000 1.013 87 F HN -0.077 nan 8.300 nan 0.000 0.486 88 E N 0.821 121.130 120.200 0.182 0.000 2.031 88 E HA -0.216 4.134 4.350 0.000 0.000 0.193 88 E C 2.220 178.835 176.600 0.026 0.000 0.994 88 E CA 1.353 57.824 56.400 0.119 0.000 0.800 88 E CB -0.336 29.436 29.700 0.120 0.000 0.752 88 E HN 0.419 nan 8.360 nan 0.000 0.447 89 L N 0.769 121.962 121.223 -0.051 0.000 2.046 89 L HA -0.171 4.169 4.340 0.000 0.000 0.208 89 L C 2.661 179.415 176.870 -0.193 0.000 1.077 89 L CA 0.951 55.712 54.840 -0.132 0.000 0.747 89 L CB -0.604 41.325 42.059 -0.216 0.000 0.896 89 L HN 0.138 nan 8.230 nan 0.000 0.432 90 A N 0.556 123.205 122.820 -0.284 0.000 1.958 90 A HA -0.176 4.144 4.320 0.000 0.000 0.221 90 A C 0.058 177.582 177.584 -0.099 0.000 1.178 90 A CA 2.027 53.920 52.037 -0.240 0.000 0.642 90 A CB -1.876 17.026 19.000 -0.162 0.000 0.816 90 A HN 0.322 nan 8.150 nan 0.000 0.453 91 P HA -0.119 nan 4.420 nan 0.000 0.222 91 P C 0.908 178.194 177.300 -0.024 0.000 1.147 91 P CA 0.964 64.049 63.100 -0.025 0.000 0.790 91 P CB -0.016 31.681 31.700 -0.005 0.000 0.780 92 K N -0.584 119.796 120.400 -0.034 0.000 2.515 92 K HA 0.090 4.410 4.320 0.000 0.000 0.196 92 K C 1.657 178.241 176.600 -0.027 0.000 1.038 92 K CA 0.913 57.186 56.287 -0.024 0.000 0.967 92 K CB -0.316 32.171 32.500 -0.023 0.000 0.780 92 K HN 0.133 nan 8.250 nan 0.000 0.483 93 A N 1.164 123.962 122.820 -0.036 0.000 2.132 93 A HA 0.245 4.565 4.320 0.000 0.000 0.213 93 A C 1.062 178.638 177.584 -0.013 0.000 1.154 93 A CA 0.293 52.313 52.037 -0.028 0.000 0.753 93 A CB 0.167 19.145 19.000 -0.036 0.000 0.826 93 A HN 0.210 nan 8.150 nan 0.000 0.469 94 A N 0.352 123.165 122.820 -0.011 0.000 2.305 94 A HA 0.565 4.885 4.320 0.000 0.000 0.322 94 A C -0.270 177.312 177.584 -0.003 0.000 1.187 94 A CA -0.609 51.426 52.037 -0.005 0.000 0.825 94 A CB 0.319 19.317 19.000 -0.003 0.000 1.164 94 A HN 0.196 nan 8.150 nan 0.000 0.498 95 N N 3.118 121.818 118.700 -0.001 0.000 2.800 95 N HA 0.302 5.042 4.740 0.000 0.000 0.240 95 N C -1.255 174.255 175.510 0.001 0.000 1.096 95 N CA -0.097 52.953 53.050 -0.000 0.000 0.877 95 N CB 0.285 38.772 38.487 0.000 0.000 1.138 95 N HN 0.558 nan 8.380 nan 0.000 0.509 96 I N 3.857 124.427 120.570 0.001 0.000 2.404 96 I HA 0.376 4.546 4.170 0.000 0.000 0.293 96 I C -0.088 176.030 176.117 0.001 0.000 0.992 96 I CA -0.793 60.508 61.300 0.001 0.000 1.149 96 I CB 1.851 39.852 38.000 0.001 0.000 1.315 96 I HN 0.174 nan 8.210 nan 0.000 0.446 97 I N 7.337 127.907 120.570 0.001 0.000 2.312 97 I HA 0.190 4.360 4.170 0.000 0.000 0.290 97 I C 0.236 176.354 176.117 0.001 0.000 1.008 97 I CA -0.798 60.502 61.300 0.001 0.000 1.226 97 I CB 1.431 39.432 38.000 0.001 0.000 1.371 97 I HN 0.248 nan 8.210 nan 0.000 0.468 98 V N 3.829 123.744 119.914 0.002 0.000 2.250 98 V HA 0.528 4.648 4.120 0.000 0.000 0.268 98 V C 0.080 176.175 176.094 0.001 0.000 1.043 98 V CA -0.876 61.425 62.300 0.001 0.000 0.814 98 V CB 0.203 32.027 31.823 0.002 0.000 1.072 98 V HN 0.812 nan 8.190 nan 0.000 0.451 99 K N 3.438 123.839 120.400 0.001 0.000 3.510 99 K HA -0.140 4.180 4.320 0.000 0.000 0.275 99 K C 0.097 176.697 176.600 0.001 0.000 1.094 99 K CA 0.727 57.014 56.287 0.001 0.000 0.822 99 K CB -1.457 31.044 32.500 0.001 0.000 1.351 99 K HN 0.990 nan 8.250 nan 0.000 0.458 100 D N -1.452 118.948 120.400 0.001 0.000 3.079 100 D HA -0.177 4.463 4.640 0.000 0.000 0.214 100 D C -0.203 176.098 176.300 0.001 0.000 1.145 100 D CA 1.630 55.631 54.000 0.001 0.000 0.958 100 D CB -0.406 40.394 40.800 0.001 0.000 1.117 100 D HN 0.703 nan 8.370 nan 0.000 0.416 101 E N -0.173 120.027 120.200 0.001 0.000 2.314 101 E HA 0.340 4.690 4.350 0.000 0.000 0.272 101 E C -0.454 176.147 176.600 0.002 0.000 0.884 101 E CA -0.799 55.602 56.400 0.002 0.000 0.753 101 E CB 2.278 31.979 29.700 0.002 0.000 1.213 101 E HN -0.095 nan 8.360 nan 0.000 0.432 102 K N 4.313 124.714 120.400 0.002 0.000 2.310 102 K HA 0.186 4.506 4.320 0.000 0.000 0.290 102 K C 0.351 176.953 176.600 0.003 0.000 1.077 102 K CA -0.130 56.158 56.287 0.002 0.000 0.922 102 K CB 0.327 32.828 32.500 0.002 0.000 1.057 102 K HN 0.433 nan 8.250 nan 0.000 0.479 103 M N 3.131 122.733 119.600 0.003 0.000 1.928 103 M HA 0.540 5.020 4.480 0.000 0.000 0.181 103 M C 0.729 177.033 176.300 0.005 0.000 1.134 103 M CA 0.446 55.749 55.300 0.004 0.000 1.127 103 M CB -0.327 32.275 32.600 0.003 0.000 1.067 103 M HN 0.637 nan 8.290 nan 0.000 0.595 104 G N -0.335 108.469 108.800 0.007 0.000 2.877 104 G HA2 -0.128 3.832 3.960 0.000 0.000 0.279 104 G HA3 -0.128 3.832 3.960 0.000 0.000 0.279 104 G C -2.262 172.646 174.900 0.013 0.000 1.431 104 G CA -0.284 44.821 45.100 0.009 0.000 0.883 104 G HN 0.769 nan 8.290 nan 0.000 0.547 105 P HA 0.133 nan 4.420 nan 0.000 0.245 105 P C 1.161 178.478 177.300 0.029 0.000 1.199 105 P CA 0.956 64.069 63.100 0.022 0.000 0.807 105 P CB 0.281 31.997 31.700 0.028 0.000 1.002 106 E N 1.506 121.726 120.200 0.033 0.000 2.086 106 E HA -0.182 4.168 4.350 0.000 0.000 0.205 106 E C -0.624 175.996 176.600 0.033 0.000 1.027 106 E CA 2.184 58.608 56.400 0.040 0.000 0.830 106 E CB -2.340 27.379 29.700 0.031 0.000 0.751 106 E HN 0.384 nan 8.360 nan 0.000 0.456 107 P HA -0.143 nan 4.420 nan 0.000 0.215 107 P C 1.240 178.541 177.300 0.002 0.000 1.157 107 P CA 1.169 64.275 63.100 0.010 0.000 0.868 107 P CB 0.018 31.721 31.700 0.005 0.000 0.788 108 I N -1.360 119.208 120.570 -0.004 0.000 2.202 108 I HA -0.196 3.974 4.170 0.000 0.000 0.242 108 I C 2.329 178.416 176.117 -0.051 0.000 1.091 108 I CA 1.273 62.555 61.300 -0.029 0.000 1.368 108 I CB -0.564 37.422 38.000 -0.025 0.000 1.058 108 I HN -0.137 nan 8.210 nan 0.000 0.410 109 I N 0.883 121.455 120.570 0.004 0.000 2.248 109 I HA -0.344 3.826 4.170 0.000 0.000 0.248 109 I C 2.529 178.708 176.117 0.103 0.000 1.107 109 I CA 1.608 62.945 61.300 0.062 0.000 1.373 109 I CB -0.345 37.753 38.000 0.164 0.000 1.055 109 I HN 0.233 nan 8.210 nan 0.000 0.418 110 K N 0.292 120.742 120.400 0.082 0.000 2.001 110 K HA -0.117 4.203 4.320 0.000 0.000 0.208 110 K C 2.310 178.938 176.600 0.047 0.000 1.048 110 K CA 1.715 58.060 56.287 0.097 0.000 0.932 110 K CB -0.192 32.340 32.500 0.054 0.000 0.715 110 K HN 0.173 nan 8.250 nan 0.000 0.437 111 S N 1.767 117.452 115.700 -0.025 0.000 2.359 111 S HA -0.165 4.305 4.470 0.000 0.000 0.223 111 S C 2.003 176.509 174.600 -0.157 0.000 1.039 111 S CA 1.342 59.504 58.200 -0.064 0.000 1.042 111 S CB -0.432 62.726 63.200 -0.070 0.000 0.915 111 S HN 0.188 nan 8.310 nan 0.000 0.439 112 L N -0.803 120.202 121.223 -0.363 0.000 2.042 112 L HA -0.150 4.190 4.340 0.000 0.000 0.210 112 L C 2.365 178.797 176.870 -0.730 0.000 1.076 112 L CA 1.491 55.839 54.840 -0.820 0.000 0.749 112 L CB -0.524 40.506 42.059 -1.716 0.000 0.893 112 L HN 0.410 nan 8.230 nan 0.000 0.432 113 W N -0.370 120.665 121.300 -0.443 0.000 2.465 113 W HA -0.134 4.526 4.660 -0.000 0.000 0.268 113 W C 2.548 179.059 176.519 -0.013 0.000 1.242 113 W CA 0.735 58.044 57.345 -0.061 0.000 1.248 113 W CB -0.054 29.433 29.460 0.046 0.000 1.118 113 W HN 0.134 nan 8.180 nan 0.000 0.587 114 A N -0.654 122.259 122.820 0.156 0.000 1.874 114 A HA -0.111 4.209 4.320 0.000 0.000 0.214 114 A C 1.935 179.569 177.584 0.083 0.000 1.189 114 A CA 1.566 53.670 52.037 0.111 0.000 0.615 114 A CB -1.047 17.985 19.000 0.054 0.000 0.830 114 A HN 0.033 nan 8.150 nan 0.000 0.443 115 V N 0.085 120.015 119.914 0.026 0.000 2.287 115 V HA -0.264 3.856 4.120 0.000 0.000 0.248 115 V C 2.784 178.922 176.094 0.073 0.000 1.053 115 V CA 2.606 64.920 62.300 0.024 0.000 1.027 115 V CB -1.250 30.560 31.823 -0.021 0.000 0.646 115 V HN 0.615 nan 8.190 nan 0.000 0.447 116 T N -0.042 114.579 114.554 0.112 0.000 2.684 116 T HA -0.201 4.149 4.350 0.000 0.000 0.267 116 T C 1.921 176.733 174.700 0.187 0.000 1.036 116 T CA 1.837 64.044 62.100 0.179 0.000 1.148 116 T CB -0.334 68.695 68.868 0.268 0.000 0.863 116 T HN 0.284 nan 8.240 nan 0.000 0.436 117 V N 1.125 121.172 119.914 0.222 0.000 2.255 117 V HA -0.171 3.949 4.120 0.000 0.000 0.247 117 V C 2.679 178.841 176.094 0.112 0.000 1.051 117 V CA 1.491 63.897 62.300 0.176 0.000 1.018 117 V CB -0.817 31.104 31.823 0.163 0.000 0.641 117 V HN 0.311 nan 8.190 nan 0.000 0.445 118 V N 0.199 120.166 119.914 0.088 0.000 2.287 118 V HA -0.286 3.834 4.120 0.000 0.000 0.248 118 V C 2.718 178.850 176.094 0.064 0.000 1.053 118 V CA 2.134 64.469 62.300 0.057 0.000 1.027 118 V CB -1.203 30.645 31.823 0.041 0.000 0.646 118 V HN 0.571 nan 8.190 nan 0.000 0.447 119 A N -0.211 122.653 122.820 0.074 0.000 1.865 119 A HA -0.270 4.050 4.320 0.000 0.000 0.217 119 A C 2.393 180.030 177.584 0.088 0.000 1.191 119 A CA 2.688 54.770 52.037 0.075 0.000 0.623 119 A CB -1.213 17.831 19.000 0.073 0.000 0.826 119 A HN 0.503 nan 8.150 nan 0.000 0.444 120 T N 0.246 114.861 114.554 0.101 0.000 2.778 120 T HA -0.146 4.204 4.350 0.000 0.000 0.269 120 T C 1.739 176.505 174.700 0.109 0.000 1.050 120 T CA 1.645 63.810 62.100 0.108 0.000 1.137 120 T CB -0.422 68.519 68.868 0.121 0.000 0.860 120 T HN 0.447 nan 8.240 nan 0.000 0.468 121 I N 0.211 120.838 120.570 0.094 0.000 2.235 121 I HA -0.092 4.078 4.170 0.000 0.000 0.241 121 I C 2.476 178.658 176.117 0.107 0.000 1.085 121 I CA 0.676 62.026 61.300 0.083 0.000 1.378 121 I CB -0.402 37.618 38.000 0.033 0.000 1.076 121 I HN 0.050 nan 8.210 nan 0.000 0.415 122 V N 1.485 121.455 119.914 0.093 0.000 2.282 122 V HA -0.318 3.802 4.120 0.000 0.000 0.249 122 V C 2.342 178.545 176.094 0.182 0.000 1.057 122 V CA 2.016 64.399 62.300 0.138 0.000 1.032 122 V CB -0.466 31.413 31.823 0.093 0.000 0.645 122 V HN 0.325 nan 8.190 nan 0.000 0.447 123 I N -0.690 119.961 120.570 0.136 0.000 2.142 123 I HA -0.277 3.893 4.170 0.000 0.000 0.240 123 I C 2.345 178.563 176.117 0.169 0.000 1.078 123 I CA 1.694 63.072 61.300 0.129 0.000 1.343 123 I CB -0.332 37.731 38.000 0.105 0.000 1.046 123 I HN 0.252 nan 8.210 nan 0.000 0.405 124 L N -0.455 120.882 121.223 0.189 0.000 2.127 124 L HA -0.251 4.089 4.340 0.000 0.000 0.211 124 L C 2.488 179.563 176.870 0.342 0.000 1.089 124 L CA 1.179 56.159 54.840 0.233 0.000 0.757 124 L CB -0.517 41.673 42.059 0.219 0.000 0.899 124 L HN 0.234 nan 8.230 nan 0.000 0.434 125 F N 0.064 120.091 119.950 0.129 0.000 2.039 125 F HA -0.169 4.358 4.527 -0.000 0.000 0.294 125 F C 2.313 178.299 175.800 0.310 0.000 1.130 125 F CA 1.502 59.543 58.000 0.068 0.000 1.189 125 F CB -0.644 38.282 39.000 -0.124 0.000 0.983 125 F HN -0.289 nan 8.300 nan 0.000 0.471 126 V N 0.767 120.762 119.914 0.136 0.000 2.278 126 V HA -0.363 3.757 4.120 0.000 0.000 0.251 126 V C 2.653 178.785 176.094 0.064 0.000 1.062 126 V CA 2.215 64.492 62.300 -0.039 0.000 1.038 126 V CB -1.541 30.261 31.823 -0.035 0.000 0.646 126 V HN 0.510 nan 8.190 nan 0.000 0.447 127 A N -1.804 121.091 122.820 0.125 0.000 2.167 127 A HA 0.105 4.425 4.320 0.000 0.000 0.214 127 A C 1.990 179.671 177.584 0.163 0.000 1.151 127 A CA 1.190 53.304 52.037 0.128 0.000 0.735 127 A CB -0.120 18.956 19.000 0.126 0.000 0.802 127 A HN 0.560 nan 8.150 nan 0.000 0.467 128 L N -3.877 117.486 121.223 0.234 0.000 2.806 128 L HA 0.174 4.514 4.340 0.000 0.000 0.242 128 L C 1.773 178.721 176.870 0.129 0.000 1.068 128 L CA 0.158 55.110 54.840 0.188 0.000 0.923 128 L CB -0.051 42.121 42.059 0.188 0.000 1.364 128 L HN 0.271 nan 8.230 nan 0.000 0.511 129 Y N -0.425 119.856 120.300 -0.033 0.000 2.439 129 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 129 Y C 0.681 176.281 175.900 -0.500 0.000 1.130 129 Y CA 0.334 58.260 58.100 -0.291 0.000 1.254 129 Y CB -0.157 37.980 38.460 -0.538 0.000 1.000 129 Y HN 0.083 nan 8.280 nan 0.000 0.554 130 W N 0.000 121.251 121.300 -0.082 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.296 57.345 -0.081 0.000 1.226 130 W CB 0.000 29.387 29.460 -0.121 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535