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_O 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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 0.065 114.621 114.554 0.004 0.000 2.860 2 T HA 0.371 4.721 4.350 0.000 0.000 0.299 2 T C 0.927 175.631 174.700 0.006 0.000 1.045 2 T CA -0.229 61.874 62.100 0.005 0.000 1.071 2 T CB 0.714 69.585 68.868 0.005 0.000 0.985 2 T HN 0.774 nan 8.240 nan 0.000 0.537 3 K N 0.924 121.328 120.400 0.007 0.000 2.353 3 K HA 0.157 4.477 4.320 0.000 0.000 0.195 3 K C 0.531 177.137 176.600 0.011 0.000 1.031 3 K CA -0.168 56.124 56.287 0.008 0.000 1.079 3 K CB 0.264 32.769 32.500 0.007 0.000 0.857 3 K HN 0.587 nan 8.250 nan 0.000 0.535 4 R N 0.594 121.101 120.500 0.012 0.000 2.368 4 R HA 0.242 4.582 4.340 0.000 0.000 0.302 4 R C -0.641 175.672 176.300 0.021 0.000 1.002 4 R CA -0.692 55.418 56.100 0.017 0.000 0.929 4 R CB 1.085 31.395 30.300 0.016 0.000 1.073 4 R HN -0.239 nan 8.270 nan 0.000 0.464 5 K N 4.206 124.624 120.400 0.031 0.000 2.484 5 K HA 0.243 4.563 4.320 0.000 0.000 0.226 5 K C -2.025 174.612 176.600 0.061 0.000 1.031 5 K CA -1.913 54.397 56.287 0.039 0.000 1.026 5 K CB 1.026 33.553 32.500 0.044 0.000 1.412 5 K HN 0.630 nan 8.250 nan 0.000 0.492 6 P HA -0.088 nan 4.420 nan 0.000 0.265 6 P C -1.066 176.290 177.300 0.093 0.000 1.222 6 P CA -0.099 63.041 63.100 0.067 0.000 0.767 6 P CB 0.047 31.770 31.700 0.038 0.000 0.801 7 Y N 4.362 124.661 120.300 -0.001 0.000 2.365 7 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 7 Y C -0.398 175.501 175.900 -0.001 0.000 1.016 7 Y CA -0.601 57.499 58.100 -0.001 0.000 1.196 7 Y CB 0.807 39.267 38.460 0.000 0.000 1.167 7 Y HN 0.134 nan 8.280 nan 0.000 0.509 8 V N 8.147 127.973 119.914 -0.147 0.000 2.328 8 V HA 0.416 4.536 4.120 0.000 0.000 0.278 8 V C -0.002 176.025 176.094 -0.111 0.000 1.021 8 V CA -0.950 61.321 62.300 -0.048 0.000 0.838 8 V CB 0.822 32.602 31.823 -0.072 0.000 0.999 8 V HN 0.700 nan 8.190 nan 0.000 0.447 9 R N 5.506 126.094 120.500 0.147 0.000 2.590 9 R HA 0.323 4.663 4.340 0.000 0.000 0.274 9 R C -1.998 174.332 176.300 0.051 0.000 1.061 9 R CA -0.879 55.335 56.100 0.190 0.000 1.081 9 R CB 0.442 30.876 30.300 0.223 0.000 0.984 9 R HN 0.574 nan 8.270 nan 0.000 0.448 10 P HA 0.110 nan 4.420 nan 0.000 0.281 10 P C -1.183 176.138 177.300 0.034 0.000 1.249 10 P CA -0.462 62.646 63.100 0.013 0.000 0.810 10 P CB 1.111 32.815 31.700 0.006 0.000 1.008 11 M N 2.719 122.333 119.600 0.022 0.000 2.036 11 M HA 0.212 4.692 4.480 0.000 0.000 0.337 11 M C 0.252 176.597 176.300 0.075 0.000 1.012 11 M CA -0.334 54.988 55.300 0.038 0.000 0.962 11 M CB 0.818 33.401 32.600 -0.028 0.000 1.423 11 M HN 0.491 nan 8.290 nan 0.000 0.405 12 T N 0.596 115.212 114.554 0.104 0.000 2.701 12 T HA 0.164 4.514 4.350 0.000 0.000 0.303 12 T C 1.177 176.003 174.700 0.210 0.000 1.030 12 T CA -0.120 62.045 62.100 0.109 0.000 1.010 12 T CB 0.657 69.557 68.868 0.054 0.000 1.007 12 T HN 0.744 nan 8.240 nan 0.000 0.532 13 S N -1.175 114.626 115.700 0.168 0.000 2.607 13 S HA 0.036 4.506 4.470 0.000 0.000 0.224 13 S C 1.254 175.935 174.600 0.135 0.000 0.969 13 S CA 0.224 58.574 58.200 0.251 0.000 0.927 13 S CB -0.915 62.395 63.200 0.183 0.000 0.772 13 S HN 1.004 nan 8.310 nan 0.000 0.533 14 T N -1.081 113.423 114.554 -0.084 0.000 3.275 14 T HA 0.256 4.606 4.350 0.000 0.000 0.265 14 T C 1.152 175.469 174.700 -0.637 0.000 0.978 14 T CA -0.791 60.979 62.100 -0.551 0.000 0.923 14 T CB -0.774 67.851 68.868 -0.405 0.000 1.126 14 T HN 0.675 nan 8.240 nan 0.000 0.538 15 W N 1.169 122.266 121.300 -0.338 0.000 2.388 15 W HA -0.004 4.657 4.660 0.000 0.000 0.294 15 W C 1.681 178.107 176.519 -0.155 0.000 1.212 15 W CA 0.512 57.747 57.345 -0.183 0.000 1.271 15 W CB -1.218 28.197 29.460 -0.075 0.000 1.126 15 W HN 0.563 nan 8.180 nan 0.000 0.535 16 W N 2.244 122.774 121.300 -1.284 0.000 2.465 16 W HA 0.052 4.712 4.660 -0.000 0.000 0.268 16 W C 1.704 178.017 176.519 -0.343 0.000 1.242 16 W CA 0.890 57.603 57.345 -1.054 0.000 1.248 16 W CB -1.318 27.230 29.460 -1.519 0.000 1.118 16 W HN -0.008 nan 8.180 nan 0.000 0.587 17 K N 1.734 121.399 120.400 -1.226 0.000 2.360 17 K HA -0.176 4.144 4.320 0.000 0.000 0.201 17 K C 2.020 178.436 176.600 -0.307 0.000 1.046 17 K CA 1.004 56.754 56.287 -0.896 0.000 0.945 17 K CB -0.099 31.704 32.500 -1.162 0.000 0.750 17 K HN 0.079 nan 8.250 nan 0.000 0.464 18 K N 0.945 121.252 120.400 -0.157 0.000 1.993 18 K HA -0.081 4.239 4.320 0.000 0.000 0.222 18 K C 0.648 177.273 176.600 0.042 0.000 1.021 18 K CA 1.010 57.300 56.287 0.005 0.000 1.023 18 K CB -0.329 32.258 32.500 0.146 0.000 0.799 18 K HN 0.181 nan 8.250 nan 0.000 0.444 19 L N -0.576 120.713 121.223 0.110 0.000 2.334 19 L HA 0.321 4.661 4.340 0.000 0.000 0.277 19 L C -2.097 174.798 176.870 0.042 0.000 1.075 19 L CA -1.984 52.875 54.840 0.033 0.000 0.804 19 L CB 0.848 42.883 42.059 -0.041 0.000 1.174 19 L HN 0.190 nan 8.230 nan 0.000 0.438 20 P HA -0.290 nan 4.420 nan 0.000 0.219 20 P C 1.457 178.778 177.300 0.035 0.000 1.161 20 P CA 1.834 64.904 63.100 -0.049 0.000 0.909 20 P CB -0.054 31.692 31.700 0.075 0.000 0.793 21 F N -1.678 118.300 119.950 0.047 0.000 2.120 21 F HA -0.292 4.236 4.527 0.000 0.000 0.300 21 F C 2.107 178.058 175.800 0.252 0.000 1.095 21 F CA 1.605 59.686 58.000 0.134 0.000 1.249 21 F CB -0.646 38.335 39.000 -0.032 0.000 0.995 21 F HN -0.091 nan 8.300 nan 0.000 0.480 22 Y N 0.323 120.852 120.300 0.382 0.000 2.163 22 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 22 Y C 2.594 178.602 175.900 0.181 0.000 1.136 22 Y CA 1.172 59.493 58.100 0.369 0.000 1.147 22 Y CB -1.246 37.443 38.460 0.382 0.000 0.987 22 Y HN -0.029 nan 8.280 nan 0.000 0.509 23 R N -0.891 119.723 120.500 0.190 0.000 2.119 23 R HA -0.211 4.129 4.340 0.000 0.000 0.246 23 R C 1.901 178.088 176.300 -0.188 0.000 1.146 23 R CA 1.902 57.974 56.100 -0.047 0.000 0.962 23 R CB -0.696 29.433 30.300 -0.285 0.000 0.863 23 R HN 0.270 nan 8.270 nan 0.000 0.442 24 F N -1.143 118.825 119.950 0.030 0.000 2.558 24 F HA -0.078 4.449 4.527 0.000 0.000 0.298 24 F C 2.036 177.807 175.800 -0.047 0.000 1.119 24 F CA 0.114 58.082 58.000 -0.054 0.000 1.451 24 F CB -0.581 38.351 39.000 -0.114 0.000 1.091 24 F HN 0.066 nan 8.300 nan 0.000 0.563 25 Y N 0.117 120.434 120.300 0.028 0.000 2.184 25 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 25 Y C 2.276 178.187 175.900 0.018 0.000 1.129 25 Y CA 1.512 59.641 58.100 0.048 0.000 1.144 25 Y CB -0.386 38.189 38.460 0.192 0.000 0.995 25 Y HN -0.129 nan 8.280 nan 0.000 0.513 26 M N -0.125 119.354 119.600 -0.201 0.000 2.080 26 M HA -0.203 4.277 4.480 0.000 0.000 0.260 26 M C 2.282 178.376 176.300 -0.343 0.000 1.068 26 M CA 1.449 56.471 55.300 -0.464 0.000 1.109 26 M CB -1.538 30.677 32.600 -0.642 0.000 1.342 26 M HN 0.495 nan 8.290 nan 0.000 0.405 27 L N 0.334 121.448 121.223 -0.181 0.000 2.013 27 L HA -0.207 4.133 4.340 0.000 0.000 0.212 27 L C 2.710 179.538 176.870 -0.069 0.000 1.073 27 L CA 1.931 56.722 54.840 -0.082 0.000 0.753 27 L CB -0.706 41.404 42.059 0.085 0.000 0.890 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 R N -0.623 119.848 120.500 -0.049 0.000 2.091 28 R HA -0.171 4.169 4.340 0.000 0.000 0.238 28 R C 2.048 178.306 176.300 -0.069 0.000 1.136 28 R CA 1.656 57.743 56.100 -0.022 0.000 0.959 28 R CB -0.194 30.117 30.300 0.019 0.000 0.856 28 R HN 0.463 nan 8.270 nan 0.000 0.437 29 E N -0.586 119.481 120.200 -0.222 0.000 2.072 29 E HA -0.084 4.266 4.350 0.000 0.000 0.191 29 E C 1.876 178.385 176.600 -0.151 0.000 0.985 29 E CA 1.210 57.479 56.400 -0.219 0.000 0.801 29 E CB -0.526 28.927 29.700 -0.412 0.000 0.750 29 E HN 0.546 nan 8.360 nan 0.000 0.452 30 G N 0.776 109.469 108.800 -0.178 0.000 2.537 30 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 30 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 30 G C 1.482 176.330 174.900 -0.086 0.000 1.111 30 G CA 1.295 46.310 45.100 -0.140 0.000 0.748 30 G HN 0.214 nan 8.290 nan 0.000 0.564 31 T N 1.077 115.593 114.554 -0.063 0.000 3.007 31 T HA 0.103 4.453 4.350 0.000 0.000 0.270 31 T C 2.733 177.391 174.700 -0.069 0.000 1.107 31 T CA 1.007 63.080 62.100 -0.045 0.000 1.118 31 T CB -0.144 68.726 68.868 0.003 0.000 0.889 31 T HN 0.417 nan 8.240 nan 0.000 0.506 32 A N 1.148 123.928 122.820 -0.066 0.000 1.908 32 A HA -0.076 4.244 4.320 0.000 0.000 0.218 32 A C 2.497 180.062 177.584 -0.031 0.000 1.181 32 A CA 1.479 53.478 52.037 -0.064 0.000 0.627 32 A CB -1.029 17.943 19.000 -0.048 0.000 0.818 32 A HN 0.362 nan 8.150 nan 0.000 0.445 33 V N 0.551 120.453 119.914 -0.020 0.000 2.214 33 V HA -0.212 3.908 4.120 0.000 0.000 0.247 33 V C 0.009 176.155 176.094 0.087 0.000 1.051 33 V CA 2.636 64.947 62.300 0.019 0.000 1.003 33 V CB -1.894 29.922 31.823 -0.011 0.000 0.635 33 V HN 0.371 nan 8.190 nan 0.000 0.447 34 P HA -0.196 nan 4.420 nan 0.000 0.218 34 P C 1.539 178.969 177.300 0.216 0.000 1.146 34 P CA 2.014 65.215 63.100 0.168 0.000 0.820 34 P CB -0.171 31.562 31.700 0.055 0.000 0.778 35 A N -0.579 122.285 122.820 0.073 0.000 1.898 35 A HA -0.142 4.178 4.320 0.000 0.000 0.216 35 A C 2.246 179.878 177.584 0.080 0.000 1.181 35 A CA 2.126 54.179 52.037 0.027 0.000 0.620 35 A CB -1.699 17.236 19.000 -0.108 0.000 0.819 35 A HN 0.200 nan 8.150 nan 0.000 0.442 36 V N -3.308 116.653 119.914 0.078 0.000 2.407 36 V HA -0.156 3.964 4.120 0.000 0.000 0.245 36 V C 2.318 178.454 176.094 0.070 0.000 1.041 36 V CA 1.262 63.593 62.300 0.052 0.000 1.040 36 V CB -1.427 30.422 31.823 0.042 0.000 0.671 36 V HN 0.811 nan 8.190 nan 0.000 0.455 37 W N 0.927 122.239 121.300 0.019 0.000 2.325 37 W HA -0.288 4.372 4.660 0.000 0.000 0.299 37 W C 2.150 178.708 176.519 0.066 0.000 1.215 37 W CA 2.050 59.406 57.345 0.018 0.000 1.244 37 W CB -0.707 28.765 29.460 0.019 0.000 1.140 37 W HN 0.388 nan 8.180 nan 0.000 0.523 38 F N 1.959 121.624 119.950 -0.474 0.000 2.259 38 F HA -0.063 4.464 4.527 0.000 0.000 0.298 38 F C 2.768 178.357 175.800 -0.351 0.000 1.088 38 F CA 2.091 59.785 58.000 -0.511 0.000 1.358 38 F CB -0.862 38.042 39.000 -0.159 0.000 1.040 38 F HN -0.196 nan 8.300 nan 0.000 0.505 39 S N 0.390 115.938 115.700 -0.253 0.000 2.368 39 S HA -0.112 4.358 4.470 0.000 0.000 0.224 39 S C 2.212 176.617 174.600 -0.326 0.000 1.029 39 S CA 1.410 59.443 58.200 -0.279 0.000 0.988 39 S CB -0.413 62.713 63.200 -0.123 0.000 0.838 39 S HN 0.417 nan 8.310 nan 0.000 0.462 40 I N 1.037 121.427 120.570 -0.299 0.000 2.226 40 I HA -0.176 3.994 4.170 0.000 0.000 0.245 40 I C 2.582 178.473 176.117 -0.377 0.000 1.100 40 I CA 1.334 62.481 61.300 -0.256 0.000 1.374 40 I CB -0.302 37.566 38.000 -0.219 0.000 1.057 40 I HN 0.398 nan 8.210 nan 0.000 0.413 41 E N 0.915 120.714 120.200 -0.668 0.000 2.085 41 E HA -0.244 4.106 4.350 0.000 0.000 0.194 41 E C 2.309 178.722 176.600 -0.312 0.000 0.994 41 E CA 1.257 57.275 56.400 -0.636 0.000 0.801 41 E CB -0.036 29.144 29.700 -0.866 0.000 0.743 41 E HN 0.436 nan 8.360 nan 0.000 0.453 42 L N 0.447 121.388 121.223 -0.471 0.000 2.201 42 L HA -0.169 4.171 4.340 0.000 0.000 0.212 42 L C 2.311 179.011 176.870 -0.282 0.000 1.105 42 L CA 0.604 55.227 54.840 -0.361 0.000 0.775 42 L CB -0.237 41.533 42.059 -0.481 0.000 0.913 42 L HN 0.256 nan 8.230 nan 0.000 0.440 43 I N -1.239 119.170 120.570 -0.269 0.000 2.163 43 I HA -0.283 3.887 4.170 0.000 0.000 0.240 43 I C 2.358 178.284 176.117 -0.318 0.000 1.081 43 I CA 1.241 62.340 61.300 -0.335 0.000 1.353 43 I CB -0.292 37.539 38.000 -0.282 0.000 1.054 43 I HN 0.052 nan 8.210 nan 0.000 0.407 44 F N 1.334 121.034 119.950 -0.417 0.000 2.091 44 F HA -0.205 4.322 4.527 0.000 0.000 0.299 44 F C 2.535 177.932 175.800 -0.671 0.000 1.103 44 F CA 1.664 59.430 58.000 -0.390 0.000 1.228 44 F CB -1.481 37.338 39.000 -0.301 0.000 0.984 44 F HN 0.043 nan 8.300 nan 0.000 0.477 45 G N -0.495 107.759 108.800 -0.911 0.000 2.402 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 45 G C 1.681 176.351 174.900 -0.384 0.000 1.162 45 G CA 0.817 45.009 45.100 -1.513 0.000 0.777 45 G HN 0.335 nan 8.290 nan 0.000 0.539 46 L N -0.193 120.875 121.223 -0.258 0.000 2.042 46 L HA 0.077 4.417 4.340 0.000 0.000 0.210 46 L C 2.538 179.418 176.870 0.016 0.000 1.076 46 L CA 1.621 56.382 54.840 -0.132 0.000 0.749 46 L CB -0.526 41.394 42.059 -0.232 0.000 0.893 46 L HN 0.316 nan 8.230 nan 0.000 0.432 47 F N -1.106 118.739 119.950 -0.176 0.000 2.234 47 F HA -0.111 4.416 4.527 0.000 0.000 0.296 47 F C 2.428 178.149 175.800 -0.130 0.000 1.089 47 F CA 0.308 58.211 58.000 -0.162 0.000 1.343 47 F CB -0.255 38.617 39.000 -0.212 0.000 1.040 47 F HN 0.235 nan 8.300 nan 0.000 0.498 48 A N 0.008 122.857 122.820 0.049 0.000 1.969 48 A HA -0.193 4.127 4.320 0.000 0.000 0.218 48 A C 1.903 179.589 177.584 0.171 0.000 1.169 48 A CA 1.078 53.158 52.037 0.072 0.000 0.635 48 A CB -0.818 18.201 19.000 0.031 0.000 0.810 48 A HN 0.366 nan 8.150 nan 0.000 0.445 49 L N -0.468 120.855 121.223 0.167 0.000 2.275 49 L HA -0.034 4.306 4.340 0.000 0.000 0.215 49 L C 2.135 178.986 176.870 -0.031 0.000 1.119 49 L CA 2.155 57.012 54.840 0.028 0.000 0.790 49 L CB -0.307 41.650 42.059 -0.170 0.000 0.919 49 L HN 0.438 nan 8.230 nan 0.000 0.443 50 K N -0.945 119.464 120.400 0.015 0.000 2.137 50 K HA -0.034 4.286 4.320 0.000 0.000 0.202 50 K C 1.277 177.860 176.600 -0.029 0.000 1.052 50 K CA 0.643 56.921 56.287 -0.015 0.000 0.961 50 K CB 0.054 32.554 32.500 -0.001 0.000 0.741 50 K HN 0.314 nan 8.250 nan 0.000 0.452 51 N N 1.285 119.976 118.700 -0.014 0.000 2.627 51 N HA -0.018 4.722 4.740 0.000 0.000 0.196 51 N C 0.254 175.770 175.510 0.011 0.000 1.268 51 N CA 1.098 54.137 53.050 -0.019 0.000 0.904 51 N CB 0.126 38.602 38.487 -0.017 0.000 1.016 51 N HN 0.442 nan 8.380 nan 0.000 0.448 52 G N 0.792 109.600 108.800 0.013 0.000 2.781 52 G HA2 -0.199 3.761 3.960 0.000 0.000 0.683 52 G HA3 -0.199 3.761 3.960 0.000 0.000 0.683 52 G C -1.980 172.971 174.900 0.085 0.000 1.390 52 G CA -0.787 44.328 45.100 0.024 0.000 0.850 52 G HN 0.032 nan 8.290 nan 0.000 0.557 53 P HA -0.096 nan 4.420 nan 0.000 0.217 53 P C 1.597 179.003 177.300 0.176 0.000 1.151 53 P CA 2.007 65.196 63.100 0.148 0.000 0.849 53 P CB 0.036 31.791 31.700 0.091 0.000 0.787 54 E N -1.044 119.226 120.200 0.116 0.000 2.150 54 E HA -0.107 4.243 4.350 0.000 0.000 0.193 54 E C 2.070 178.745 176.600 0.124 0.000 0.985 54 E CA 1.243 57.704 56.400 0.102 0.000 0.814 54 E CB -0.579 29.160 29.700 0.064 0.000 0.752 54 E HN 0.180 nan 8.360 nan 0.000 0.466 55 A N 0.869 123.774 122.820 0.141 0.000 1.872 55 A HA -0.152 4.168 4.320 0.000 0.000 0.214 55 A C 1.964 179.703 177.584 0.257 0.000 1.187 55 A CA 0.888 53.017 52.037 0.154 0.000 0.614 55 A CB -1.047 18.022 19.000 0.115 0.000 0.826 55 A HN 0.569 nan 8.150 nan 0.000 0.442 56 W N 0.925 122.277 121.300 0.087 0.000 2.318 56 W HA -0.269 4.391 4.660 0.000 0.000 0.313 56 W C 2.229 178.867 176.519 0.199 0.000 1.221 56 W CA 2.034 59.468 57.345 0.148 0.000 1.266 56 W CB -0.178 29.346 29.460 0.106 0.000 1.150 56 W HN 0.419 nan 8.180 nan 0.000 0.496 57 A N 0.881 123.817 122.820 0.194 0.000 2.024 57 A HA -0.105 4.215 4.320 0.000 0.000 0.220 57 A C 2.173 179.773 177.584 0.026 0.000 1.164 57 A CA 2.042 54.103 52.037 0.041 0.000 0.643 57 A CB -1.529 17.527 19.000 0.094 0.000 0.806 57 A HN 0.413 nan 8.150 nan 0.000 0.451 58 G N -1.790 107.069 108.800 0.098 0.000 2.448 58 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 58 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 58 G C 1.412 176.416 174.900 0.173 0.000 1.135 58 G CA 0.860 46.030 45.100 0.117 0.000 0.784 58 G HN 0.540 nan 8.290 nan 0.000 0.543 59 F N 0.962 120.880 119.950 -0.053 0.000 2.074 59 F HA -0.072 4.455 4.527 0.000 0.000 0.293 59 F C 2.668 178.397 175.800 -0.117 0.000 1.116 59 F CA 0.976 58.932 58.000 -0.073 0.000 1.212 59 F CB 0.056 38.916 39.000 -0.233 0.000 0.998 59 F HN -0.012 nan 8.300 nan 0.000 0.471 60 V N 0.344 120.008 119.914 -0.416 0.000 2.568 60 V HA -0.341 3.779 4.120 0.000 0.000 0.253 60 V C 1.616 177.552 176.094 -0.264 0.000 1.072 60 V CA 2.290 64.296 62.300 -0.490 0.000 1.084 60 V CB -0.794 30.765 31.823 -0.440 0.000 0.676 60 V HN 0.380 nan 8.190 nan 0.000 0.469 61 D N -0.700 119.628 120.400 -0.119 0.000 2.149 61 D HA -0.168 4.472 4.640 0.000 0.000 0.201 61 D C 1.873 178.161 176.300 -0.020 0.000 0.972 61 D CA 1.046 55.019 54.000 -0.046 0.000 0.835 61 D CB -0.139 40.673 40.800 0.020 0.000 0.966 61 D HN 0.465 nan 8.370 nan 0.000 0.476 62 F N 0.696 120.576 119.950 -0.117 0.000 2.134 62 F HA -0.103 4.424 4.527 0.000 0.000 0.299 62 F C 1.649 177.366 175.800 -0.138 0.000 1.097 62 F CA 1.117 59.070 58.000 -0.078 0.000 1.264 62 F CB -0.096 38.900 39.000 -0.006 0.000 1.001 62 F HN -0.074 nan 8.300 nan 0.000 0.479 63 L N 0.202 121.141 121.223 -0.473 0.000 2.450 63 L HA -0.187 4.153 4.340 0.000 0.000 0.224 63 L C 1.744 178.400 176.870 -0.357 0.000 1.149 63 L CA 0.983 55.507 54.840 -0.526 0.000 0.816 63 L CB -0.662 41.104 42.059 -0.489 0.000 0.932 63 L HN 0.355 nan 8.230 nan 0.000 0.449 64 Q N -0.828 118.809 119.800 -0.272 0.000 2.319 64 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 64 Q C 1.162 177.063 176.000 -0.164 0.000 0.896 64 Q CA -0.080 55.615 55.803 -0.180 0.000 0.942 64 Q CB 0.077 28.740 28.738 -0.124 0.000 1.083 64 Q HN 0.503 nan 8.270 nan 0.000 0.510 65 N N 1.638 120.203 118.700 -0.224 0.000 1.409 65 N HA -0.265 4.475 4.740 0.000 0.000 0.113 65 N C -0.908 174.541 175.510 -0.100 0.000 0.398 65 N CA 2.394 55.339 53.050 -0.175 0.000 0.788 65 N CB -0.425 37.920 38.487 -0.236 0.000 0.637 65 N HN 0.225 nan 8.380 nan 0.000 1.398 66 P HA 0.128 nan 4.420 nan 0.000 0.255 66 P C 1.155 178.381 177.300 -0.123 0.000 1.248 66 P CA 0.325 63.356 63.100 -0.116 0.000 0.807 66 P CB 0.302 31.951 31.700 -0.085 0.000 1.150 67 V N 1.025 120.870 119.914 -0.115 0.000 2.380 67 V HA -0.231 3.889 4.120 0.000 0.000 0.251 67 V C 2.485 178.485 176.094 -0.156 0.000 1.063 67 V CA 1.400 63.630 62.300 -0.116 0.000 1.055 67 V CB -0.819 30.945 31.823 -0.097 0.000 0.657 67 V HN 0.072 nan 8.190 nan 0.000 0.455 68 I N -0.117 120.327 120.570 -0.210 0.000 2.454 68 I HA -0.144 4.026 4.170 0.000 0.000 0.254 68 I C 2.308 178.323 176.117 -0.170 0.000 1.156 68 I CA 1.350 62.493 61.300 -0.260 0.000 1.433 68 I CB -1.065 36.568 38.000 -0.611 0.000 1.082 68 I HN 0.215 nan 8.210 nan 0.000 0.432 69 V N 0.539 120.357 119.914 -0.160 0.000 2.488 69 V HA -0.169 3.951 4.120 0.000 0.000 0.246 69 V C 2.430 178.475 176.094 -0.082 0.000 1.046 69 V CA 1.111 63.345 62.300 -0.110 0.000 1.053 69 V CB -0.180 31.580 31.823 -0.105 0.000 0.679 69 V HN 0.222 nan 8.190 nan 0.000 0.458 70 I N 0.012 120.525 120.570 -0.094 0.000 2.090 70 I HA -0.272 3.898 4.170 0.000 0.000 0.236 70 I C 2.401 178.462 176.117 -0.093 0.000 1.064 70 I CA 2.049 63.297 61.300 -0.086 0.000 1.324 70 I CB -0.334 37.611 38.000 -0.092 0.000 1.044 70 I HN 0.207 nan 8.210 nan 0.000 0.399 71 I N 0.769 121.257 120.570 -0.136 0.000 2.236 71 I HA -0.390 3.780 4.170 0.000 0.000 0.249 71 I C 1.968 178.039 176.117 -0.076 0.000 1.102 71 I CA 1.894 63.079 61.300 -0.192 0.000 1.365 71 I CB -0.639 37.135 38.000 -0.377 0.000 1.051 71 I HN 0.374 nan 8.210 nan 0.000 0.420 72 N N 0.218 118.932 118.700 0.024 0.000 2.396 72 N HA -0.054 4.686 4.740 0.000 0.000 0.180 72 N C 1.896 177.414 175.510 0.013 0.000 1.028 72 N CA 0.421 53.538 53.050 0.111 0.000 0.893 72 N CB 0.173 38.733 38.487 0.122 0.000 0.967 72 N HN 0.318 nan 8.380 nan 0.000 0.440 73 L N 0.749 121.958 121.223 -0.024 0.000 2.023 73 L HA -0.088 4.252 4.340 0.000 0.000 0.205 73 L C 2.100 178.946 176.870 -0.040 0.000 1.073 73 L CA 0.865 55.684 54.840 -0.035 0.000 0.745 73 L CB -0.301 41.734 42.059 -0.040 0.000 0.900 73 L HN 0.164 nan 8.230 nan 0.000 0.435 74 I N -0.426 120.115 120.570 -0.048 0.000 2.118 74 I HA -0.348 3.822 4.170 0.000 0.000 0.241 74 I C 2.513 178.604 176.117 -0.043 0.000 1.070 74 I CA 1.774 63.042 61.300 -0.053 0.000 1.327 74 I CB -0.774 37.178 38.000 -0.080 0.000 1.034 74 I HN 0.289 nan 8.210 nan 0.000 0.405 75 T N 1.368 115.908 114.554 -0.023 0.000 2.649 75 T HA -0.253 4.097 4.350 0.000 0.000 0.268 75 T C 1.843 176.495 174.700 -0.080 0.000 1.036 75 T CA 1.849 63.948 62.100 -0.002 0.000 1.157 75 T CB -0.454 68.475 68.868 0.101 0.000 0.861 75 T HN 0.200 nan 8.240 nan 0.000 0.445 76 L N 1.058 122.229 121.223 -0.088 0.000 2.093 76 L HA 0.102 4.443 4.340 0.000 0.000 0.208 76 L C 2.582 179.417 176.870 -0.058 0.000 1.085 76 L CA 1.817 56.598 54.840 -0.099 0.000 0.755 76 L CB -1.088 40.925 42.059 -0.075 0.000 0.904 76 L HN 0.232 nan 8.230 nan 0.000 0.435 77 A N -0.335 122.461 122.820 -0.040 0.000 1.865 77 A HA -0.165 4.155 4.320 0.000 0.000 0.217 77 A C 2.483 180.056 177.584 -0.018 0.000 1.191 77 A CA 2.169 54.193 52.037 -0.023 0.000 0.623 77 A CB -1.361 17.626 19.000 -0.022 0.000 0.826 77 A HN 0.561 nan 8.150 nan 0.000 0.444 78 A N -0.138 122.666 122.820 -0.027 0.000 1.873 78 A HA 0.045 4.365 4.320 0.000 0.000 0.218 78 A C 2.567 180.143 177.584 -0.014 0.000 1.193 78 A CA 2.734 54.759 52.037 -0.020 0.000 0.629 78 A CB -1.279 17.702 19.000 -0.031 0.000 0.826 78 A HN 1.258 nan 8.150 nan 0.000 0.447 79 A N -0.477 122.313 122.820 -0.051 0.000 1.917 79 A HA -0.129 4.191 4.320 0.000 0.000 0.219 79 A C 2.222 179.801 177.584 -0.009 0.000 1.182 79 A CA 1.701 53.701 52.037 -0.061 0.000 0.633 79 A CB -0.669 18.250 19.000 -0.135 0.000 0.819 79 A HN 0.506 nan 8.150 nan 0.000 0.448 80 L N -1.298 119.922 121.223 -0.005 0.000 2.017 80 L HA -0.188 4.152 4.340 0.000 0.000 0.208 80 L C 2.568 179.461 176.870 0.038 0.000 1.073 80 L CA 1.303 56.164 54.840 0.035 0.000 0.745 80 L CB -0.562 41.530 42.059 0.055 0.000 0.894 80 L HN 0.481 nan 8.230 nan 0.000 0.432 81 L N -0.221 121.022 121.223 0.033 0.000 2.013 81 L HA -0.297 4.043 4.340 0.000 0.000 0.212 81 L C 2.544 179.431 176.870 0.028 0.000 1.073 81 L CA 2.206 57.065 54.840 0.031 0.000 0.753 81 L CB -0.846 41.228 42.059 0.025 0.000 0.890 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 H N -0.919 118.114 119.070 -0.062 0.000 2.251 82 H HA -0.178 4.378 4.556 0.000 0.000 0.294 82 H C 2.057 177.300 175.328 -0.141 0.000 1.078 82 H CA 2.747 58.749 56.048 -0.076 0.000 1.246 82 H CB -0.665 29.015 29.762 -0.137 0.000 1.358 82 H HN 0.363 nan 8.280 nan 0.000 0.488 83 T N 0.515 114.863 114.554 -0.343 0.000 2.685 83 T HA -0.262 4.088 4.350 0.000 0.000 0.268 83 T C 1.891 176.144 174.700 -0.745 0.000 1.034 83 T CA 2.031 63.674 62.100 -0.762 0.000 1.149 83 T CB -0.347 68.129 68.868 -0.654 0.000 0.860 83 T HN 0.418 nan 8.240 nan 0.000 0.449 84 K N 1.575 121.846 120.400 -0.214 0.000 1.991 84 K HA -0.146 4.174 4.320 0.000 0.000 0.212 84 K C 2.404 179.026 176.600 0.037 0.000 1.049 84 K CA 2.463 58.805 56.287 0.092 0.000 0.932 84 K CB -1.094 31.508 32.500 0.171 0.000 0.717 84 K HN 0.464 nan 8.250 nan 0.000 0.441 85 T N -2.251 112.295 114.554 -0.014 0.000 2.821 85 T HA -0.162 4.188 4.350 0.000 0.000 0.267 85 T C 1.840 176.543 174.700 0.005 0.000 1.046 85 T CA 0.913 63.023 62.100 0.015 0.000 1.139 85 T CB -0.915 67.970 68.868 0.029 0.000 0.871 85 T HN 0.478 nan 8.240 nan 0.000 0.454 86 W N 1.287 122.384 121.300 -0.338 0.000 2.335 86 W HA -0.110 4.550 4.660 0.000 0.000 0.311 86 W C 1.843 178.321 176.519 -0.069 0.000 1.213 86 W CA 0.968 58.123 57.345 -0.315 0.000 1.274 86 W CB -0.599 28.460 29.460 -0.667 0.000 1.148 86 W HN 0.321 nan 8.180 nan 0.000 0.498 87 F N 0.856 120.785 119.950 -0.035 0.000 2.202 87 F HA -0.237 4.290 4.527 0.000 0.000 0.301 87 F C 2.361 178.110 175.800 -0.086 0.000 1.082 87 F CA 1.207 59.137 58.000 -0.116 0.000 1.313 87 F CB -0.374 38.453 39.000 -0.287 0.000 1.024 87 F HN -0.044 nan 8.300 nan 0.000 0.495 88 E N 0.533 120.820 120.200 0.145 0.000 2.106 88 E HA -0.166 4.184 4.350 0.000 0.000 0.192 88 E C 2.141 178.745 176.600 0.007 0.000 0.984 88 E CA 1.021 57.474 56.400 0.089 0.000 0.806 88 E CB -0.108 29.647 29.700 0.092 0.000 0.750 88 E HN 0.472 nan 8.360 nan 0.000 0.458 89 L N 0.312 121.492 121.223 -0.071 0.000 2.162 89 L HA 0.069 4.409 4.340 0.000 0.000 0.205 89 L C 2.597 179.335 176.870 -0.220 0.000 1.086 89 L CA 0.495 55.251 54.840 -0.141 0.000 0.778 89 L CB -0.441 41.502 42.059 -0.195 0.000 0.928 89 L HN 0.054 nan 8.230 nan 0.000 0.446 90 A N 1.558 124.185 122.820 -0.321 0.000 1.903 90 A HA -0.182 4.138 4.320 0.000 0.000 0.219 90 A C 0.240 177.737 177.584 -0.146 0.000 1.191 90 A CA 2.294 54.148 52.037 -0.305 0.000 0.638 90 A CB -2.001 16.861 19.000 -0.230 0.000 0.823 90 A HN 0.354 nan 8.150 nan 0.000 0.451 91 P HA -0.110 nan 4.420 nan 0.000 0.223 91 P C 0.478 177.751 177.300 -0.046 0.000 1.151 91 P CA 0.958 64.025 63.100 -0.055 0.000 0.787 91 P CB -0.154 31.525 31.700 -0.035 0.000 0.788 92 K N 0.022 120.391 120.400 -0.053 0.000 2.591 92 K HA 0.208 4.528 4.320 0.000 0.000 0.197 92 K C 1.310 177.885 176.600 -0.041 0.000 1.026 92 K CA 0.311 56.576 56.287 -0.037 0.000 1.127 92 K CB -0.083 32.400 32.500 -0.029 0.000 0.871 92 K HN 0.103 nan 8.250 nan 0.000 0.507 93 A N 0.442 123.232 122.820 -0.050 0.000 2.469 93 A HA 0.381 4.701 4.320 0.000 0.000 0.245 93 A C 0.459 178.026 177.584 -0.028 0.000 1.221 93 A CA -0.165 51.847 52.037 -0.042 0.000 0.946 93 A CB 0.583 19.548 19.000 -0.058 0.000 1.049 93 A HN 0.176 nan 8.150 nan 0.000 0.529 94 A N 0.231 123.035 122.820 -0.026 0.000 2.342 94 A HA 0.631 4.951 4.320 0.000 0.000 0.323 94 A C -0.641 176.935 177.584 -0.014 0.000 1.125 94 A CA -0.607 51.420 52.037 -0.018 0.000 0.785 94 A CB 0.597 19.586 19.000 -0.018 0.000 1.221 94 A HN 0.078 nan 8.150 nan 0.000 0.463 95 N N 2.532 121.226 118.700 -0.010 0.000 3.112 95 N HA 0.327 5.067 4.740 0.000 0.000 0.270 95 N C -1.054 174.452 175.510 -0.006 0.000 1.385 95 N CA -0.243 52.802 53.050 -0.008 0.000 0.986 95 N CB -0.259 38.225 38.487 -0.006 0.000 1.261 95 N HN 0.581 nan 8.380 nan 0.000 0.495 96 I N 1.940 122.506 120.570 -0.007 0.000 2.396 96 I HA 0.302 4.472 4.170 0.000 0.000 0.292 96 I C 0.058 176.172 176.117 -0.005 0.000 0.999 96 I CA -0.600 60.697 61.300 -0.006 0.000 1.310 96 I CB 1.179 39.175 38.000 -0.008 0.000 1.404 96 I HN 0.095 nan 8.210 nan 0.000 0.496 97 I N 7.252 127.820 120.570 -0.004 0.000 2.390 97 I HA 0.173 4.343 4.170 0.000 0.000 0.283 97 I C -0.058 176.057 176.117 -0.003 0.000 1.016 97 I CA -0.684 60.614 61.300 -0.003 0.000 1.151 97 I CB 1.477 39.475 38.000 -0.003 0.000 1.293 97 I HN 0.245 nan 8.210 nan 0.000 0.458 98 V N 4.269 124.181 119.914 -0.003 0.000 2.304 98 V HA 0.475 4.595 4.120 0.000 0.000 0.269 98 V C 0.660 176.752 176.094 -0.002 0.000 1.036 98 V CA -0.825 61.473 62.300 -0.003 0.000 0.840 98 V CB 0.699 32.520 31.823 -0.003 0.000 1.036 98 V HN 0.849 nan 8.190 nan 0.000 0.466 99 K N 3.918 124.316 120.400 -0.002 0.000 3.419 99 K HA -0.229 4.091 4.320 0.000 0.000 0.272 99 K C 0.209 176.808 176.600 -0.002 0.000 0.973 99 K CA 0.912 57.198 56.287 -0.002 0.000 0.749 99 K CB -1.042 31.457 32.500 -0.002 0.000 1.403 99 K HN 1.117 nan 8.250 nan 0.000 0.456 100 D N -1.485 118.914 120.400 -0.002 0.000 2.876 100 D HA -0.152 4.488 4.640 0.000 0.000 0.196 100 D C -0.375 175.924 176.300 -0.002 0.000 1.014 100 D CA 1.592 55.591 54.000 -0.002 0.000 1.012 100 D CB -0.425 40.374 40.800 -0.001 0.000 1.080 100 D HN 0.685 nan 8.370 nan 0.000 0.438 101 E N 0.311 120.510 120.200 -0.002 0.000 2.248 101 E HA 0.329 4.679 4.350 0.000 0.000 0.267 101 E C -0.195 176.404 176.600 -0.002 0.000 0.877 101 E CA -0.726 55.673 56.400 -0.002 0.000 0.759 101 E CB 2.519 32.218 29.700 -0.001 0.000 1.182 101 E HN -0.055 nan 8.360 nan 0.000 0.418 102 K N 4.429 124.828 120.400 -0.002 0.000 2.349 102 K HA 0.154 4.474 4.320 0.000 0.000 0.289 102 K C 0.348 176.947 176.600 -0.002 0.000 1.064 102 K CA -0.117 56.168 56.287 -0.002 0.000 0.947 102 K CB 0.382 32.880 32.500 -0.003 0.000 1.007 102 K HN 0.455 nan 8.250 nan 0.000 0.478 103 M N 3.272 122.870 119.600 -0.003 0.000 2.088 103 M HA 0.535 5.015 4.480 0.000 0.000 0.197 103 M C 0.703 177.001 176.300 -0.002 0.000 1.105 103 M CA 0.416 55.715 55.300 -0.002 0.000 1.275 103 M CB -0.344 32.254 32.600 -0.003 0.000 1.111 103 M HN 0.678 nan 8.290 nan 0.000 0.664 104 G N -0.599 108.200 108.800 -0.001 0.000 2.877 104 G HA2 -0.127 3.833 3.960 0.000 0.000 0.279 104 G HA3 -0.127 3.833 3.960 0.000 0.000 0.279 104 G C -2.590 172.313 174.900 0.005 0.000 1.431 104 G CA -0.351 44.748 45.100 -0.000 0.000 0.883 104 G HN 0.635 nan 8.290 nan 0.000 0.547 105 P HA 0.146 nan 4.420 nan 0.000 0.220 105 P C 1.574 178.883 177.300 0.015 0.000 1.154 105 P CA 1.285 64.391 63.100 0.010 0.000 0.830 105 P CB 0.045 31.755 31.700 0.018 0.000 0.803 106 E N 0.217 120.431 120.200 0.023 0.000 2.257 106 E HA -0.236 4.114 4.350 0.000 0.000 0.229 106 E C -0.589 176.024 176.600 0.022 0.000 1.089 106 E CA 2.565 58.982 56.400 0.029 0.000 0.947 106 E CB -2.646 27.067 29.700 0.022 0.000 0.808 106 E HN 0.395 nan 8.360 nan 0.000 0.471 107 P HA -0.127 nan 4.420 nan 0.000 0.215 107 P C 1.384 178.679 177.300 -0.010 0.000 1.157 107 P CA 1.164 64.264 63.100 0.001 0.000 0.868 107 P CB 0.010 31.708 31.700 -0.003 0.000 0.788 108 I N -1.181 119.378 120.570 -0.018 0.000 2.163 108 I HA -0.206 3.964 4.170 0.000 0.000 0.240 108 I C 2.273 178.349 176.117 -0.068 0.000 1.081 108 I CA 1.347 62.619 61.300 -0.046 0.000 1.353 108 I CB -0.607 37.366 38.000 -0.046 0.000 1.054 108 I HN -0.144 nan 8.210 nan 0.000 0.407 109 I N 0.870 121.427 120.570 -0.022 0.000 2.315 109 I HA -0.367 3.803 4.170 0.000 0.000 0.251 109 I C 2.610 178.770 176.117 0.071 0.000 1.125 109 I CA 1.527 62.840 61.300 0.022 0.000 1.392 109 I CB -0.486 37.590 38.000 0.127 0.000 1.065 109 I HN 0.274 nan 8.210 nan 0.000 0.424 110 K N 0.768 121.202 120.400 0.057 0.000 2.025 110 K HA -0.141 4.179 4.320 0.000 0.000 0.207 110 K C 2.312 178.935 176.600 0.038 0.000 1.049 110 K CA 1.663 57.995 56.287 0.075 0.000 0.933 110 K CB 0.039 32.562 32.500 0.039 0.000 0.714 110 K HN 0.119 nan 8.250 nan 0.000 0.438 111 S N 1.251 116.932 115.700 -0.031 0.000 2.355 111 S HA -0.071 4.400 4.470 0.000 0.000 0.222 111 S C 1.857 176.372 174.600 -0.141 0.000 1.031 111 S CA 1.107 59.272 58.200 -0.060 0.000 0.993 111 S CB -0.246 62.914 63.200 -0.066 0.000 0.859 111 S HN 0.242 nan 8.310 nan 0.000 0.453 112 L N -0.563 120.464 121.223 -0.327 0.000 1.990 112 L HA -0.189 4.151 4.340 0.000 0.000 0.213 112 L C 2.349 178.832 176.870 -0.645 0.000 1.072 112 L CA 1.680 56.079 54.840 -0.736 0.000 0.755 112 L CB -0.608 40.546 42.059 -1.507 0.000 0.889 112 L HN 0.427 nan 8.230 nan 0.000 0.432 113 W N -0.216 120.816 121.300 -0.447 0.000 2.342 113 W HA -0.211 4.449 4.660 0.000 0.000 0.297 113 W C 2.663 179.180 176.519 -0.003 0.000 1.213 113 W CA 0.893 58.216 57.345 -0.036 0.000 1.251 113 W CB -0.116 29.375 29.460 0.052 0.000 1.136 113 W HN 0.162 nan 8.180 nan 0.000 0.526 114 A N -0.526 122.411 122.820 0.195 0.000 1.898 114 A HA -0.165 4.155 4.320 0.000 0.000 0.216 114 A C 1.918 179.558 177.584 0.093 0.000 1.181 114 A CA 1.873 53.984 52.037 0.123 0.000 0.620 114 A CB -1.087 17.947 19.000 0.056 0.000 0.819 114 A HN 0.085 nan 8.150 nan 0.000 0.442 115 V N -0.338 119.598 119.914 0.037 0.000 2.343 115 V HA -0.232 3.888 4.120 0.000 0.000 0.247 115 V C 2.745 178.892 176.094 0.087 0.000 1.051 115 V CA 2.491 64.810 62.300 0.030 0.000 1.036 115 V CB -1.198 30.613 31.823 -0.020 0.000 0.654 115 V HN 0.597 nan 8.190 nan 0.000 0.451 116 T N -0.224 114.420 114.554 0.150 0.000 2.746 116 T HA -0.171 4.179 4.350 0.000 0.000 0.267 116 T C 1.952 176.778 174.700 0.210 0.000 1.039 116 T CA 1.665 63.892 62.100 0.212 0.000 1.142 116 T CB -0.206 68.852 68.868 0.317 0.000 0.866 116 T HN 0.256 nan 8.240 nan 0.000 0.444 117 V N 1.208 121.267 119.914 0.241 0.000 2.295 117 V HA -0.169 3.951 4.120 0.000 0.000 0.246 117 V C 2.640 178.801 176.094 0.111 0.000 1.049 117 V CA 1.431 63.838 62.300 0.179 0.000 1.024 117 V CB -0.646 31.270 31.823 0.155 0.000 0.648 117 V HN 0.319 nan 8.190 nan 0.000 0.447 118 V N 0.320 120.286 119.914 0.085 0.000 2.252 118 V HA -0.319 3.801 4.120 0.000 0.000 0.249 118 V C 2.702 178.826 176.094 0.050 0.000 1.056 118 V CA 2.305 64.633 62.300 0.047 0.000 1.022 118 V CB -1.327 30.512 31.823 0.027 0.000 0.641 118 V HN 0.577 nan 8.190 nan 0.000 0.445 119 A N -0.255 122.602 122.820 0.063 0.000 1.883 119 A HA -0.253 4.067 4.320 0.000 0.000 0.217 119 A C 2.374 180.006 177.584 0.080 0.000 1.186 119 A CA 2.612 54.687 52.037 0.062 0.000 0.624 119 A CB -1.207 17.832 19.000 0.065 0.000 0.822 119 A HN 0.508 nan 8.150 nan 0.000 0.444 120 T N 0.048 114.662 114.554 0.099 0.000 2.849 120 T HA -0.101 4.249 4.350 0.000 0.000 0.270 120 T C 1.663 176.429 174.700 0.110 0.000 1.066 120 T CA 1.580 63.743 62.100 0.106 0.000 1.130 120 T CB -0.365 68.577 68.868 0.122 0.000 0.864 120 T HN 0.448 nan 8.240 nan 0.000 0.481 121 I N -0.020 120.610 120.570 0.101 0.000 2.429 121 I HA -0.041 4.129 4.170 0.000 0.000 0.247 121 I C 2.355 178.552 176.117 0.133 0.000 1.099 121 I CA 0.445 61.811 61.300 0.110 0.000 1.422 121 I CB -0.145 37.896 38.000 0.068 0.000 1.112 121 I HN 0.034 nan 8.210 nan 0.000 0.430 122 V N 1.367 121.330 119.914 0.082 0.000 2.332 122 V HA -0.296 3.824 4.120 0.000 0.000 0.248 122 V C 2.300 178.489 176.094 0.159 0.000 1.055 122 V CA 1.932 64.281 62.300 0.081 0.000 1.038 122 V CB -0.411 31.421 31.823 0.015 0.000 0.651 122 V HN 0.335 nan 8.190 nan 0.000 0.450 123 I N -0.812 119.833 120.570 0.126 0.000 2.252 123 I HA -0.213 3.957 4.170 0.000 0.000 0.245 123 I C 2.293 178.502 176.117 0.154 0.000 1.102 123 I CA 1.409 62.782 61.300 0.121 0.000 1.385 123 I CB -0.201 37.855 38.000 0.094 0.000 1.064 123 I HN 0.253 nan 8.210 nan 0.000 0.414 124 L N -0.407 120.921 121.223 0.175 0.000 2.191 124 L HA -0.233 4.107 4.340 0.000 0.000 0.212 124 L C 2.423 179.454 176.870 0.268 0.000 1.103 124 L CA 1.162 56.116 54.840 0.190 0.000 0.769 124 L CB -0.421 41.754 42.059 0.195 0.000 0.908 124 L HN 0.219 nan 8.230 nan 0.000 0.438 125 F N 0.340 120.392 119.950 0.170 0.000 1.999 125 F HA -0.216 4.311 4.527 0.000 0.000 0.293 125 F C 2.338 178.269 175.800 0.218 0.000 1.173 125 F CA 1.866 60.011 58.000 0.242 0.000 1.162 125 F CB -0.612 38.469 39.000 0.135 0.000 0.981 125 F HN -0.293 nan 8.300 nan 0.000 0.479 126 V N 1.014 121.048 119.914 0.201 0.000 2.277 126 V HA -0.406 3.714 4.120 0.000 0.000 0.253 126 V C 2.636 178.776 176.094 0.077 0.000 1.067 126 V CA 2.205 64.545 62.300 0.066 0.000 1.047 126 V CB -1.883 29.953 31.823 0.022 0.000 0.649 126 V HN 0.572 nan 8.190 nan 0.000 0.447 127 A N -1.517 121.342 122.820 0.065 0.000 2.121 127 A HA 0.039 4.359 4.320 0.000 0.000 0.218 127 A C 2.094 179.651 177.584 -0.046 0.000 1.154 127 A CA 1.485 53.545 52.037 0.038 0.000 0.679 127 A CB -0.184 18.851 19.000 0.059 0.000 0.795 127 A HN 0.560 nan 8.150 nan 0.000 0.458 128 L N -4.019 117.119 121.223 -0.142 0.000 2.663 128 L HA 0.172 4.512 4.340 0.000 0.000 0.218 128 L C 1.846 178.328 176.870 -0.647 0.000 1.043 128 L CA 0.425 55.021 54.840 -0.407 0.000 0.876 128 L CB 0.007 41.728 42.059 -0.562 0.000 1.263 128 L HN 0.365 nan 8.230 nan 0.000 0.486 129 Y N -1.420 118.763 120.300 -0.195 0.000 2.507 129 Y HA 0.060 4.610 4.550 0.000 0.000 0.263 129 Y C 1.231 176.984 175.900 -0.245 0.000 1.093 129 Y CA -0.562 57.389 58.100 -0.248 0.000 1.285 129 Y CB 0.285 38.552 38.460 -0.321 0.000 1.115 129 Y HN 0.150 nan 8.280 nan 0.000 0.533 130 W N 0.000 121.045 121.300 -0.425 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.184 57.345 -0.268 0.000 1.226 130 W CB 0.000 29.306 29.460 -0.257 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535