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 2j6y_1_D DATA FIRST_RESID 2 DATA SEQUENCE DFREVIEQRY HQLLSRYIAE LTKTSLYQAQ KFSRKTIEHQ IPPEEIISIH DATA SEQUENCE RKVLKELYPS LPEDVFHSLD FLIEVMIGYG MAYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.334 176.300 0.056 0.000 2.045 2 D CA 0.000 54.045 54.000 0.076 0.000 0.868 2 D CB 0.000 40.860 40.800 0.100 0.000 0.688 3 F N 1.210 121.112 119.950 -0.079 0.000 2.084 3 F HA 0.066 4.586 4.527 -0.012 0.000 0.296 3 F C 2.305 178.009 175.800 -0.159 0.000 1.111 3 F CA 1.474 59.343 58.000 -0.220 0.000 1.224 3 F CB 0.221 38.795 39.000 -0.711 0.000 0.991 3 F HN 0.119 nan 8.300 nan 0.000 0.471 4 R N 0.218 120.672 120.500 -0.077 0.000 2.120 4 R HA -0.150 4.183 4.340 -0.011 0.000 0.234 4 R C 2.009 178.232 176.300 -0.130 0.000 1.123 4 R CA 1.651 57.687 56.100 -0.107 0.000 0.975 4 R CB -0.363 29.953 30.300 0.026 0.000 0.866 4 R HN 0.434 nan 8.270 nan 0.000 0.446 5 E N -0.071 120.075 120.200 -0.089 0.000 2.204 5 E HA -0.121 4.222 4.350 -0.011 0.000 0.194 5 E C 1.461 178.003 176.600 -0.097 0.000 0.989 5 E CA 1.392 57.753 56.400 -0.066 0.000 0.824 5 E CB 0.307 29.989 29.700 -0.031 0.000 0.756 5 E HN 0.263 nan 8.360 nan 0.000 0.477 6 V N -1.718 118.099 119.914 -0.162 0.000 3.427 6 V HA 0.215 4.328 4.120 -0.011 0.000 0.305 6 V C 1.555 177.528 176.094 -0.201 0.000 1.412 6 V CA -0.146 62.066 62.300 -0.146 0.000 1.086 6 V CB -0.089 31.676 31.823 -0.097 0.000 0.964 6 V HN 0.143 nan 8.190 nan 0.000 0.439 7 I N 0.876 121.258 120.570 -0.314 0.000 2.286 7 I HA -0.193 3.971 4.170 -0.011 0.000 0.248 7 I C 2.454 178.566 176.117 -0.007 0.000 1.115 7 I CA 1.984 63.116 61.300 -0.281 0.000 1.392 7 I CB 0.236 38.034 38.000 -0.337 0.000 1.065 7 I HN 0.422 nan 8.210 nan 0.000 0.418 8 E N -0.024 120.166 120.200 -0.016 0.000 2.072 8 E HA -0.274 4.069 4.350 -0.011 0.000 0.191 8 E C 2.147 178.787 176.600 0.067 0.000 0.985 8 E CA 1.170 57.598 56.400 0.046 0.000 0.801 8 E CB 0.015 29.720 29.700 0.008 0.000 0.750 8 E HN 0.517 nan 8.360 nan 0.000 0.452 9 Q N 0.249 120.057 119.800 0.013 0.000 2.084 9 Q HA -0.182 4.151 4.340 -0.011 0.000 0.202 9 Q C 2.057 178.096 176.000 0.066 0.000 0.978 9 Q CA 1.420 57.237 55.803 0.023 0.000 0.844 9 Q CB -0.147 28.583 28.738 -0.013 0.000 0.898 9 Q HN 0.004 nan 8.270 nan 0.000 0.426 10 R N -0.701 119.828 120.500 0.049 0.000 2.073 10 R HA -0.178 4.156 4.340 -0.011 0.000 0.234 10 R C 1.915 178.204 176.300 -0.017 0.000 1.134 10 R CA 1.389 57.526 56.100 0.061 0.000 0.952 10 R CB -0.783 29.600 30.300 0.138 0.000 0.850 10 R HN 0.346 nan 8.270 nan 0.000 0.433 11 Y N 0.594 120.791 120.300 -0.171 0.000 2.242 11 Y HA -0.203 4.341 4.550 -0.010 0.000 0.291 11 Y C 2.429 178.230 175.900 -0.165 0.000 1.137 11 Y CA 2.179 60.072 58.100 -0.345 0.000 1.181 11 Y CB -0.519 37.769 38.460 -0.287 0.000 0.989 11 Y HN 0.340 nan 8.280 nan 0.000 0.527 12 H N 0.024 119.049 119.070 -0.075 0.000 2.319 12 H HA -0.222 4.327 4.556 -0.011 0.000 0.297 12 H C 2.170 177.401 175.328 -0.162 0.000 1.097 12 H CA 2.117 58.097 56.048 -0.114 0.000 1.285 12 H CB -0.210 29.518 29.762 -0.056 0.000 1.368 12 H HN 0.401 nan 8.280 nan 0.000 0.495 13 Q N 0.848 120.575 119.800 -0.122 0.000 2.050 13 Q HA -0.122 4.212 4.340 -0.011 0.000 0.202 13 Q C 2.786 178.652 176.000 -0.223 0.000 0.980 13 Q CA 1.532 57.244 55.803 -0.152 0.000 0.840 13 Q CB -0.235 28.492 28.738 -0.019 0.000 0.898 13 Q HN 0.564 nan 8.270 nan 0.000 0.424 14 L N 0.315 121.379 121.223 -0.265 0.000 2.072 14 L HA -0.187 4.146 4.340 -0.011 0.000 0.205 14 L C 2.625 179.299 176.870 -0.326 0.000 1.079 14 L CA 0.587 55.262 54.840 -0.275 0.000 0.752 14 L CB -0.456 41.387 42.059 -0.361 0.000 0.906 14 L HN 0.237 nan 8.230 nan 0.000 0.436 15 L N -0.082 120.819 121.223 -0.538 0.000 2.027 15 L HA -0.188 4.145 4.340 -0.011 0.000 0.206 15 L C 2.837 179.578 176.870 -0.215 0.000 1.074 15 L CA 2.152 56.732 54.840 -0.433 0.000 0.745 15 L CB -0.527 41.155 42.059 -0.629 0.000 0.898 15 L HN 0.350 nan 8.230 nan 0.000 0.433 16 S N -0.692 114.828 115.700 -0.301 0.000 2.382 16 S HA -0.278 4.185 4.470 -0.011 0.000 0.228 16 S C 2.219 176.725 174.600 -0.156 0.000 1.027 16 S CA 1.210 59.259 58.200 -0.252 0.000 0.991 16 S CB -0.742 62.206 63.200 -0.420 0.000 0.823 16 S HN 0.564 nan 8.310 nan 0.000 0.469 17 R N -0.199 120.218 120.500 -0.138 0.000 2.070 17 R HA -0.165 4.168 4.340 -0.011 0.000 0.233 17 R C 2.338 178.622 176.300 -0.027 0.000 1.137 17 R CA 1.732 57.790 56.100 -0.070 0.000 0.945 17 R CB -0.711 29.561 30.300 -0.046 0.000 0.845 17 R HN 0.539 nan 8.270 nan 0.000 0.430 18 Y N 1.303 121.545 120.300 -0.098 0.000 2.097 18 Y HA -0.209 4.335 4.550 -0.010 0.000 0.282 18 Y C 1.986 177.862 175.900 -0.040 0.000 1.152 18 Y CA 1.922 59.986 58.100 -0.060 0.000 1.136 18 Y CB -0.374 38.047 38.460 -0.065 0.000 0.975 18 Y HN 0.061 nan 8.280 nan 0.000 0.498 19 I N 0.078 120.569 120.570 -0.132 0.000 2.208 19 I HA -0.372 3.792 4.170 -0.011 0.000 0.245 19 I C 2.627 178.631 176.117 -0.187 0.000 1.097 19 I CA 1.457 62.663 61.300 -0.157 0.000 1.363 19 I CB -0.736 37.279 38.000 0.025 0.000 1.051 19 I HN 0.348 nan 8.210 nan 0.000 0.413 20 A N -0.000 122.736 122.820 -0.139 0.000 1.929 20 A HA -0.141 4.172 4.320 -0.011 0.000 0.216 20 A C 2.207 179.713 177.584 -0.131 0.000 1.176 20 A CA 1.426 53.398 52.037 -0.108 0.000 0.628 20 A CB -0.317 18.634 19.000 -0.081 0.000 0.816 20 A HN 0.438 nan 8.150 nan 0.000 0.444 21 E N -1.017 119.086 120.200 -0.161 0.000 2.162 21 E HA 0.239 4.582 4.350 -0.011 0.000 0.193 21 E C 0.076 176.567 176.600 -0.182 0.000 0.953 21 E CA 0.261 56.583 56.400 -0.129 0.000 0.849 21 E CB 0.041 29.701 29.700 -0.067 0.000 0.810 21 E HN 0.398 nan 8.360 nan 0.000 0.470 22 L N 1.780 122.774 121.223 -0.382 0.000 4.001 22 L HA -0.214 4.119 4.340 -0.011 0.000 0.413 22 L C 0.336 177.144 176.870 -0.102 0.000 1.185 22 L CA 0.537 55.090 54.840 -0.479 0.000 0.963 22 L CB -2.359 39.500 42.059 -0.334 0.000 1.976 22 L HN 0.251 nan 8.230 nan 0.000 0.939 23 T N -4.605 109.954 114.554 0.008 0.000 2.902 23 T HA 0.404 4.747 4.350 -0.011 0.000 0.280 23 T C 1.260 176.067 174.700 0.178 0.000 0.992 23 T CA -0.934 61.211 62.100 0.075 0.000 1.015 23 T CB 1.941 70.839 68.868 0.050 0.000 1.044 23 T HN 0.007 nan 8.240 nan 0.000 0.520 24 K N 0.907 121.388 120.400 0.135 0.000 2.148 24 K HA -0.044 4.269 4.320 -0.011 0.000 0.204 24 K C 2.351 179.045 176.600 0.157 0.000 1.050 24 K CA 1.189 57.563 56.287 0.146 0.000 0.942 24 K CB -1.055 31.505 32.500 0.099 0.000 0.724 24 K HN 0.732 nan 8.250 nan 0.000 0.446 25 T N 1.355 115.978 114.554 0.114 0.000 2.777 25 T HA -0.122 4.222 4.350 -0.011 0.000 0.266 25 T C 2.133 176.933 174.700 0.168 0.000 1.040 25 T CA 1.878 64.041 62.100 0.105 0.000 1.141 25 T CB -0.216 68.679 68.868 0.045 0.000 0.868 25 T HN 0.443 nan 8.240 nan 0.000 0.444 26 S N 1.751 117.553 115.700 0.170 0.000 2.383 26 S HA -0.037 4.426 4.470 -0.011 0.000 0.227 26 S C 2.047 176.774 174.600 0.212 0.000 1.026 26 S CA 0.679 58.997 58.200 0.198 0.000 0.981 26 S CB -0.729 62.591 63.200 0.199 0.000 0.818 26 S HN 0.265 nan 8.310 nan 0.000 0.472 27 L N 0.642 121.997 121.223 0.219 0.000 2.083 27 L HA 0.027 4.361 4.340 -0.011 0.000 0.209 27 L C 2.254 179.125 176.870 0.002 0.000 1.083 27 L CA 1.678 56.482 54.840 -0.061 0.000 0.752 27 L CB -1.255 40.775 42.059 -0.049 0.000 0.899 27 L HN 0.417 nan 8.230 nan 0.000 0.433 28 Y N -0.051 120.252 120.300 0.004 0.000 2.256 28 Y HA -0.287 4.257 4.550 -0.010 0.000 0.288 28 Y C 2.414 178.335 175.900 0.035 0.000 1.155 28 Y CA 1.736 59.847 58.100 0.019 0.000 1.203 28 Y CB -0.064 38.415 38.460 0.032 0.000 0.980 28 Y HN 0.359 nan 8.280 nan 0.000 0.530 29 Q N -0.048 119.823 119.800 0.119 0.000 2.226 29 Q HA -0.161 4.172 4.340 -0.011 0.000 0.204 29 Q C 2.529 178.553 176.000 0.040 0.000 0.975 29 Q CA 1.170 57.025 55.803 0.087 0.000 0.866 29 Q CB -0.943 27.849 28.738 0.090 0.000 0.915 29 Q HN 0.624 nan 8.270 nan 0.000 0.440 30 A N 1.253 124.063 122.820 -0.017 0.000 1.940 30 A HA -0.263 4.050 4.320 -0.011 0.000 0.219 30 A C 2.095 179.710 177.584 0.052 0.000 1.176 30 A CA 1.708 53.773 52.037 0.047 0.000 0.631 30 A CB -0.439 18.547 19.000 -0.023 0.000 0.814 30 A HN 0.465 nan 8.150 nan 0.000 0.446 31 Q N -0.578 119.133 119.800 -0.149 0.000 2.172 31 Q HA -0.090 4.243 4.340 -0.011 0.000 0.200 31 Q C 1.836 177.755 176.000 -0.135 0.000 0.964 31 Q CA 1.128 56.807 55.803 -0.207 0.000 0.855 31 Q CB -0.115 28.345 28.738 -0.464 0.000 0.918 31 Q HN 0.477 nan 8.270 nan 0.000 0.444 32 K N 0.431 120.762 120.400 -0.114 0.000 2.097 32 K HA -0.106 4.208 4.320 -0.011 0.000 0.205 32 K C 1.826 178.496 176.600 0.117 0.000 1.050 32 K CA 0.795 57.092 56.287 0.017 0.000 0.938 32 K CB -0.395 32.158 32.500 0.089 0.000 0.718 32 K HN 0.155 nan 8.250 nan 0.000 0.442 33 F N 3.045 123.019 119.950 0.041 0.000 2.075 33 F HA -0.270 4.250 4.527 -0.011 0.000 0.297 33 F C 2.550 178.419 175.800 0.115 0.000 1.113 33 F CA 2.098 60.172 58.000 0.122 0.000 1.218 33 F CB -0.630 38.465 39.000 0.158 0.000 0.984 33 F HN 0.116 nan 8.300 nan 0.000 0.472 34 S N 0.026 115.743 115.700 0.027 0.000 2.383 34 S HA -0.266 4.197 4.470 -0.011 0.000 0.229 34 S C 2.168 176.700 174.600 -0.113 0.000 1.030 34 S CA 1.184 59.337 58.200 -0.079 0.000 1.002 34 S CB -0.724 62.483 63.200 0.012 0.000 0.829 34 S HN 0.418 nan 8.310 nan 0.000 0.467 35 R N 1.795 122.247 120.500 -0.079 0.000 2.083 35 R HA 0.008 4.341 4.340 -0.011 0.000 0.237 35 R C 2.298 178.520 176.300 -0.130 0.000 1.137 35 R CA 1.632 57.681 56.100 -0.086 0.000 0.951 35 R CB -0.246 30.021 30.300 -0.054 0.000 0.851 35 R HN 0.325 nan 8.270 nan 0.000 0.434 36 K N -0.557 119.747 120.400 -0.161 0.000 2.097 36 K HA -0.064 4.250 4.320 -0.011 0.000 0.205 36 K C 2.092 178.468 176.600 -0.373 0.000 1.050 36 K CA 1.851 57.970 56.287 -0.279 0.000 0.938 36 K CB -0.491 31.853 32.500 -0.261 0.000 0.718 36 K HN 0.509 nan 8.250 nan 0.000 0.442 37 T N -0.254 114.116 114.554 -0.305 0.000 2.812 37 T HA -0.022 4.321 4.350 -0.011 0.000 0.264 37 T C 2.208 176.858 174.700 -0.082 0.000 1.042 37 T CA 0.690 62.694 62.100 -0.160 0.000 1.140 37 T CB -0.431 68.283 68.868 -0.256 0.000 0.870 37 T HN 0.046 nan 8.240 nan 0.000 0.445 38 I N 1.599 122.105 120.570 -0.106 0.000 2.208 38 I HA -0.165 3.998 4.170 -0.011 0.000 0.245 38 I C 2.835 178.891 176.117 -0.102 0.000 1.097 38 I CA 1.706 62.960 61.300 -0.077 0.000 1.363 38 I CB -0.441 37.511 38.000 -0.079 0.000 1.051 38 I HN 0.342 nan 8.210 nan 0.000 0.413 39 E N -0.307 119.799 120.200 -0.156 0.000 2.265 39 E HA -0.219 4.124 4.350 -0.011 0.000 0.196 39 E C 1.096 177.459 176.600 -0.394 0.000 0.996 39 E CA 1.003 57.249 56.400 -0.257 0.000 0.832 39 E CB -0.072 29.445 29.700 -0.305 0.000 0.756 39 E HN 0.636 nan 8.360 nan 0.000 0.491 40 H N -0.495 118.437 119.070 -0.230 0.000 2.505 40 H HA 0.139 4.689 4.556 -0.011 0.000 0.289 40 H C -0.365 174.941 175.328 -0.037 0.000 1.052 40 H CA -0.076 55.893 56.048 -0.132 0.000 1.156 40 H CB 0.479 30.161 29.762 -0.133 0.000 1.507 40 H HN -0.040 nan 8.280 nan 0.000 0.548 41 Q N -0.221 119.595 119.800 0.027 0.000 2.481 41 Q HA -0.144 4.190 4.340 -0.011 0.000 0.272 41 Q C -0.710 175.332 176.000 0.069 0.000 1.157 41 Q CA 0.429 56.253 55.803 0.035 0.000 0.935 41 Q CB -1.641 27.111 28.738 0.023 0.000 1.338 41 Q HN 0.446 nan 8.270 nan 0.000 0.494 42 I N 2.237 122.855 120.570 0.081 0.000 2.379 42 I HA 0.203 4.366 4.170 -0.011 0.000 0.290 42 I C -1.347 174.811 176.117 0.069 0.000 1.063 42 I CA -2.033 59.317 61.300 0.084 0.000 1.351 42 I CB -0.081 37.977 38.000 0.096 0.000 1.410 42 I HN 0.027 nan 8.210 nan 0.000 0.505 43 P HA 0.243 nan 4.420 nan 0.000 0.274 43 P C -2.194 175.144 177.300 0.063 0.000 1.237 43 P CA -1.418 61.730 63.100 0.080 0.000 0.793 43 P CB 0.316 32.052 31.700 0.059 0.000 0.977 44 P HA -0.181 nan 4.420 nan 0.000 0.218 44 P C 1.391 178.692 177.300 0.000 0.000 1.149 44 P CA 1.547 64.668 63.100 0.036 0.000 0.817 44 P CB -0.069 31.648 31.700 0.028 0.000 0.785 45 E N 1.387 121.584 120.200 -0.005 0.000 2.085 45 E HA -0.251 4.092 4.350 -0.011 0.000 0.194 45 E C 1.990 178.590 176.600 -0.000 0.000 0.994 45 E CA 1.417 57.810 56.400 -0.010 0.000 0.801 45 E CB -1.139 28.554 29.700 -0.012 0.000 0.743 45 E HN 0.413 nan 8.360 nan 0.000 0.453 46 E N 0.578 120.784 120.200 0.010 0.000 2.110 46 E HA -0.148 4.195 4.350 -0.011 0.000 0.193 46 E C 2.137 178.737 176.600 -0.000 0.000 0.988 46 E CA 0.893 57.300 56.400 0.012 0.000 0.804 46 E CB 0.053 29.767 29.700 0.023 0.000 0.745 46 E HN 0.176 nan 8.360 nan 0.000 0.458 47 I N 1.385 121.954 120.570 -0.002 0.000 2.226 47 I HA -0.272 3.892 4.170 -0.011 0.000 0.245 47 I C 2.400 178.473 176.117 -0.072 0.000 1.100 47 I CA 1.214 62.493 61.300 -0.035 0.000 1.374 47 I CB -0.981 37.028 38.000 0.014 0.000 1.057 47 I HN 0.289 nan 8.210 nan 0.000 0.413 48 I N 0.250 120.803 120.570 -0.028 0.000 2.252 48 I HA -0.245 3.918 4.170 -0.011 0.000 0.245 48 I C 2.609 178.757 176.117 0.053 0.000 1.102 48 I CA 0.992 62.292 61.300 -0.000 0.000 1.385 48 I CB -0.462 37.526 38.000 -0.020 0.000 1.064 48 I HN 0.114 nan 8.210 nan 0.000 0.414 49 S N 1.143 116.863 115.700 0.033 0.000 2.370 49 S HA -0.163 4.300 4.470 -0.011 0.000 0.226 49 S C 2.028 176.657 174.600 0.049 0.000 1.033 49 S CA 1.449 59.678 58.200 0.048 0.000 1.011 49 S CB -0.352 62.865 63.200 0.029 0.000 0.852 49 S HN 0.330 nan 8.310 nan 0.000 0.457 50 I N 0.461 121.032 120.570 0.001 0.000 2.179 50 I HA -0.242 3.921 4.170 -0.011 0.000 0.242 50 I C 2.400 178.525 176.117 0.014 0.000 1.088 50 I CA 1.683 62.965 61.300 -0.031 0.000 1.357 50 I CB -0.441 37.483 38.000 -0.126 0.000 1.051 50 I HN 0.337 nan 8.210 nan 0.000 0.409 51 H N 0.914 119.916 119.070 -0.114 0.000 2.352 51 H HA -0.207 4.343 4.556 -0.011 0.000 0.299 51 H C 2.454 177.887 175.328 0.175 0.000 1.097 51 H CA 1.892 57.990 56.048 0.084 0.000 1.311 51 H CB 0.004 29.809 29.762 0.070 0.000 1.377 51 H HN 0.065 nan 8.280 nan 0.000 0.504 52 R N 0.609 121.274 120.500 0.274 0.000 2.073 52 R HA -0.168 4.165 4.340 -0.011 0.000 0.234 52 R C 2.327 178.784 176.300 0.261 0.000 1.134 52 R CA 1.969 58.255 56.100 0.309 0.000 0.952 52 R CB -0.161 30.290 30.300 0.250 0.000 0.850 52 R HN 0.329 nan 8.270 nan 0.000 0.433 53 K N -0.136 120.350 120.400 0.143 0.000 2.025 53 K HA -0.070 4.243 4.320 -0.011 0.000 0.207 53 K C 1.936 178.584 176.600 0.080 0.000 1.049 53 K CA 1.375 57.706 56.287 0.072 0.000 0.933 53 K CB 0.046 32.571 32.500 0.042 0.000 0.714 53 K HN 0.038 nan 8.250 nan 0.000 0.438 54 V N 1.517 121.495 119.914 0.107 0.000 2.427 54 V HA -0.215 3.899 4.120 -0.011 0.000 0.248 54 V C 2.248 178.406 176.094 0.106 0.000 1.051 54 V CA 1.349 63.718 62.300 0.116 0.000 1.048 54 V CB -0.349 31.586 31.823 0.187 0.000 0.666 54 V HN 0.338 nan 8.190 nan 0.000 0.456 55 L N 0.306 121.604 121.223 0.126 0.000 2.093 55 L HA -0.134 4.200 4.340 -0.011 0.000 0.208 55 L C 2.374 179.485 176.870 0.402 0.000 1.085 55 L CA 2.032 57.020 54.840 0.247 0.000 0.755 55 L CB -0.553 41.643 42.059 0.230 0.000 0.904 55 L HN 0.236 nan 8.230 nan 0.000 0.435 56 K N -0.049 120.543 120.400 0.321 0.000 2.097 56 K HA -0.159 4.154 4.320 -0.011 0.000 0.205 56 K C 1.922 178.516 176.600 -0.009 0.000 1.050 56 K CA 1.698 57.974 56.287 -0.019 0.000 0.938 56 K CB -0.095 32.172 32.500 -0.389 0.000 0.718 56 K HN 0.472 nan 8.250 nan 0.000 0.442 57 E N 0.045 120.249 120.200 0.006 0.000 2.072 57 E HA -0.123 4.220 4.350 -0.011 0.000 0.191 57 E C 1.963 178.536 176.600 -0.044 0.000 0.985 57 E CA 1.241 57.628 56.400 -0.021 0.000 0.801 57 E CB -0.110 29.578 29.700 -0.019 0.000 0.750 57 E HN 0.233 nan 8.360 nan 0.000 0.452 58 L N -0.341 120.841 121.223 -0.069 0.000 2.131 58 L HA -0.147 4.186 4.340 -0.011 0.000 0.210 58 L C 0.427 176.947 176.870 -0.584 0.000 1.092 58 L CA 0.999 55.624 54.840 -0.357 0.000 0.759 58 L CB 0.026 41.783 42.059 -0.505 0.000 0.903 58 L HN 0.190 nan 8.230 nan 0.000 0.435 59 Y N -1.739 118.609 120.300 0.081 0.000 2.513 59 Y HA 0.239 4.782 4.550 -0.011 0.000 0.341 59 Y C -1.702 174.261 175.900 0.104 0.000 1.075 59 Y CA -1.941 56.213 58.100 0.090 0.000 1.190 59 Y CB 0.107 38.633 38.460 0.110 0.000 1.111 59 Y HN -0.089 nan 8.280 nan 0.000 0.644 60 P HA -0.146 nan 4.420 nan 0.000 0.225 60 P C 1.238 178.583 177.300 0.075 0.000 1.148 60 P CA 1.505 64.632 63.100 0.045 0.000 0.779 60 P CB 0.397 32.094 31.700 -0.005 0.000 0.780 61 S N -1.517 114.257 115.700 0.123 0.000 2.548 61 S HA 0.079 4.542 4.470 -0.011 0.000 0.215 61 S C 0.982 175.669 174.600 0.145 0.000 0.976 61 S CA -0.391 57.876 58.200 0.111 0.000 0.908 61 S CB -1.040 62.212 63.200 0.086 0.000 0.781 61 S HN 0.012 nan 8.310 nan 0.000 0.519 62 L N 2.487 123.843 121.223 0.221 0.000 2.573 62 L HA 0.129 4.462 4.340 -0.011 0.000 0.290 62 L C -2.104 174.894 176.870 0.214 0.000 1.247 62 L CA -1.242 53.719 54.840 0.203 0.000 0.876 62 L CB -0.111 42.103 42.059 0.259 0.000 1.123 62 L HN 0.131 nan 8.230 nan 0.000 0.505 63 P HA -0.054 nan 4.420 nan 0.000 0.266 63 P C 0.252 177.651 177.300 0.164 0.000 1.195 63 P CA 0.009 63.173 63.100 0.106 0.000 0.768 63 P CB 0.609 32.338 31.700 0.049 0.000 0.838 64 E N 2.000 122.291 120.200 0.151 0.000 2.160 64 E HA -0.231 4.113 4.350 -0.011 0.000 0.195 64 E C 1.010 177.614 176.600 0.007 0.000 0.991 64 E CA 1.656 58.128 56.400 0.121 0.000 0.810 64 E CB -0.527 29.177 29.700 0.008 0.000 0.742 64 E HN 0.349 nan 8.360 nan 0.000 0.466 65 D N -0.714 119.743 120.400 0.094 0.000 2.182 65 D HA -0.132 4.501 4.640 -0.011 0.000 0.201 65 D C 1.875 178.187 176.300 0.020 0.000 0.986 65 D CA 1.015 55.101 54.000 0.144 0.000 0.847 65 D CB -0.130 40.742 40.800 0.119 0.000 0.942 65 D HN 0.125 nan 8.370 nan 0.000 0.467 66 V N 0.475 120.325 119.914 -0.107 0.000 2.332 66 V HA -0.267 3.846 4.120 -0.011 0.000 0.248 66 V C 2.070 177.930 176.094 -0.391 0.000 1.055 66 V CA 1.485 63.596 62.300 -0.315 0.000 1.038 66 V CB -0.624 30.853 31.823 -0.576 0.000 0.651 66 V HN 0.124 nan 8.190 nan 0.000 0.450 67 F N -0.879 119.043 119.950 -0.046 0.000 2.206 67 F HA -0.049 4.471 4.527 -0.012 0.000 0.298 67 F C 2.534 178.316 175.800 -0.030 0.000 1.090 67 F CA 1.252 59.219 58.000 -0.055 0.000 1.323 67 F CB -0.870 38.070 39.000 -0.101 0.000 1.028 67 F HN 0.202 nan 8.300 nan 0.000 0.492 68 H N 0.023 119.205 119.070 0.187 0.000 2.387 68 H HA -0.146 4.403 4.556 -0.011 0.000 0.299 68 H C 2.538 177.935 175.328 0.116 0.000 1.099 68 H CA 1.679 57.807 56.048 0.134 0.000 1.315 68 H CB -0.940 28.878 29.762 0.094 0.000 1.380 68 H HN 0.312 nan 8.280 nan 0.000 0.513 69 S N 0.866 116.669 115.700 0.172 0.000 2.356 69 S HA -0.111 4.352 4.470 -0.011 0.000 0.223 69 S C 2.332 177.019 174.600 0.146 0.000 1.032 69 S CA 0.982 59.253 58.200 0.118 0.000 1.005 69 S CB -0.820 62.398 63.200 0.029 0.000 0.867 69 S HN 0.309 nan 8.310 nan 0.000 0.449 70 L N 1.489 122.771 121.223 0.098 0.000 2.131 70 L HA -0.115 4.218 4.340 -0.011 0.000 0.210 70 L C 2.438 179.392 176.870 0.139 0.000 1.092 70 L CA 1.495 56.398 54.840 0.105 0.000 0.759 70 L CB -0.763 41.362 42.059 0.109 0.000 0.903 70 L HN 0.286 nan 8.230 nan 0.000 0.435 71 D N -0.219 120.289 120.400 0.180 0.000 2.117 71 D HA -0.217 4.417 4.640 -0.011 0.000 0.197 71 D C 1.944 178.337 176.300 0.155 0.000 0.987 71 D CA 1.234 55.335 54.000 0.168 0.000 0.829 71 D CB -0.212 40.709 40.800 0.203 0.000 0.961 71 D HN 0.209 nan 8.370 nan 0.000 0.460 72 F N 1.049 121.038 119.950 0.064 0.000 2.134 72 F HA -0.152 4.370 4.527 -0.009 0.000 0.299 72 F C 2.121 177.938 175.800 0.028 0.000 1.097 72 F CA 0.763 58.788 58.000 0.041 0.000 1.264 72 F CB -0.148 38.873 39.000 0.036 0.000 1.001 72 F HN -0.093 nan 8.300 nan 0.000 0.479 73 L N 0.290 121.604 121.223 0.152 0.000 2.056 73 L HA -0.125 4.209 4.340 -0.011 0.000 0.207 73 L C 2.108 178.959 176.870 -0.032 0.000 1.078 73 L CA 1.687 56.562 54.840 0.057 0.000 0.749 73 L CB -0.771 41.327 42.059 0.065 0.000 0.901 73 L HN 0.207 nan 8.230 nan 0.000 0.433 74 I N -0.372 120.191 120.570 -0.011 0.000 2.163 74 I HA -0.309 3.854 4.170 -0.011 0.000 0.243 74 I C 2.503 178.582 176.117 -0.063 0.000 1.085 74 I CA 1.518 62.804 61.300 -0.022 0.000 1.347 74 I CB -0.297 37.711 38.000 0.013 0.000 1.044 74 I HN 0.332 nan 8.210 nan 0.000 0.408 75 E N 0.652 120.785 120.200 -0.112 0.000 2.070 75 E HA -0.200 4.143 4.350 -0.011 0.000 0.197 75 E C 2.137 178.617 176.600 -0.200 0.000 1.004 75 E CA 1.659 57.952 56.400 -0.179 0.000 0.805 75 E CB -0.158 29.374 29.700 -0.280 0.000 0.744 75 E HN 0.279 nan 8.360 nan 0.000 0.451 76 V N 0.228 119.992 119.914 -0.250 0.000 2.287 76 V HA -0.272 3.841 4.120 -0.011 0.000 0.248 76 V C 2.343 178.441 176.094 0.006 0.000 1.053 76 V CA 1.978 64.200 62.300 -0.131 0.000 1.027 76 V CB -0.499 31.269 31.823 -0.092 0.000 0.646 76 V HN 0.349 nan 8.190 nan 0.000 0.447 77 M N -0.507 119.082 119.600 -0.019 0.000 2.374 77 M HA -0.010 4.464 4.480 -0.011 0.000 0.264 77 M C 1.772 178.081 176.300 0.015 0.000 1.067 77 M CA 1.362 56.667 55.300 0.007 0.000 1.103 77 M CB -0.768 31.791 32.600 -0.067 0.000 1.402 77 M HN 0.256 nan 8.290 nan 0.000 0.444 78 I N -0.764 119.794 120.570 -0.022 0.000 2.113 78 I HA -0.331 3.833 4.170 -0.011 0.000 0.242 78 I C 2.304 178.391 176.117 -0.050 0.000 1.064 78 I CA 1.667 62.946 61.300 -0.036 0.000 1.320 78 I CB -1.275 36.697 38.000 -0.047 0.000 1.028 78 I HN 0.443 nan 8.210 nan 0.000 0.406 79 G N -0.447 108.320 108.800 -0.055 0.000 2.442 79 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.219 79 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.219 79 G C 1.486 176.244 174.900 -0.236 0.000 1.141 79 G CA 0.771 45.795 45.100 -0.127 0.000 0.763 79 G HN 0.330 nan 8.290 nan 0.000 0.554 80 Y N 0.873 120.995 120.300 -0.296 0.000 2.133 80 Y HA -0.019 4.530 4.550 -0.001 0.000 0.287 80 Y C 3.139 178.581 175.900 -0.764 0.000 1.134 80 Y CA 1.047 58.795 58.100 -0.587 0.000 1.133 80 Y CB -0.579 37.543 38.460 -0.563 0.000 0.987 80 Y HN 0.210 nan 8.280 nan 0.000 0.502 81 G N -0.241 108.401 108.800 -0.264 0.000 2.476 81 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.218 81 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.218 81 G C 1.562 176.424 174.900 -0.063 0.000 1.164 81 G CA 1.363 46.391 45.100 -0.120 0.000 0.768 81 G HN 0.161 nan 8.290 nan 0.000 0.560 82 M N 1.019 120.568 119.600 -0.086 0.000 2.156 82 M HA 0.170 4.643 4.480 -0.011 0.000 0.264 82 M C 3.000 179.280 176.300 -0.034 0.000 1.067 82 M CA 1.016 56.289 55.300 -0.044 0.000 1.131 82 M CB -1.293 31.277 32.600 -0.051 0.000 1.368 82 M HN 0.306 nan 8.290 nan 0.000 0.416 83 A N -0.693 122.074 122.820 -0.088 0.000 2.019 83 A HA -0.173 4.141 4.320 -0.011 0.000 0.219 83 A C 1.871 179.529 177.584 0.124 0.000 1.164 83 A CA 1.230 53.243 52.037 -0.041 0.000 0.644 83 A CB -0.844 18.074 19.000 -0.136 0.000 0.805 83 A HN 0.415 nan 8.150 nan 0.000 0.449 84 Y N 0.593 120.888 120.300 -0.009 0.000 2.373 84 Y HA -0.034 4.509 4.550 -0.013 0.000 0.293 84 Y C 1.642 177.541 175.900 -0.001 0.000 1.129 84 Y CA 0.322 58.425 58.100 0.006 0.000 1.226 84 Y CB -0.603 37.874 38.460 0.030 0.000 1.000 84 Y HN 0.568 nan 8.280 nan 0.000 0.549 85 Q N 0.000 119.894 119.800 0.157 0.000 2.315 85 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 85 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 85 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481