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 1gqm_1_G DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 0.000 174.686 174.700 -0.024 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 K N 0.281 120.670 120.400 -0.019 0.000 1.969 2 K HA 0.031 4.352 4.320 0.001 0.000 0.216 2 K C 2.118 178.714 176.600 -0.008 0.000 1.048 2 K CA 1.712 57.973 56.287 -0.043 0.000 0.948 2 K CB -1.089 31.425 32.500 0.023 0.000 0.726 2 K HN 0.592 nan 8.250 nan 0.000 0.442 3 L N 1.436 122.704 121.223 0.074 0.000 2.010 3 L HA -0.307 4.034 4.340 0.001 0.000 0.219 3 L C 2.275 179.198 176.870 0.088 0.000 1.077 3 L CA 1.845 56.756 54.840 0.119 0.000 0.773 3 L CB -0.341 41.769 42.059 0.086 0.000 0.892 3 L HN 0.364 nan 8.230 nan 0.000 0.436 4 E N -0.582 119.643 120.200 0.042 0.000 2.118 4 E HA -0.263 4.088 4.350 0.001 0.000 0.195 4 E C 2.010 178.620 176.600 0.016 0.000 0.992 4 E CA 1.311 57.730 56.400 0.032 0.000 0.804 4 E CB -0.050 29.660 29.700 0.017 0.000 0.741 4 E HN 0.551 nan 8.360 nan 0.000 0.458 5 E N -0.084 120.093 120.200 -0.037 0.000 2.058 5 E HA -0.195 4.156 4.350 0.001 0.000 0.194 5 E C 2.068 178.631 176.600 -0.062 0.000 0.997 5 E CA 0.953 57.298 56.400 -0.091 0.000 0.801 5 E CB -0.017 29.561 29.700 -0.203 0.000 0.746 5 E HN 0.380 nan 8.360 nan 0.000 0.450 6 H N 0.176 119.273 119.070 0.045 0.000 2.428 6 H HA -0.031 4.526 4.556 0.002 0.000 0.296 6 H C 2.291 177.660 175.328 0.068 0.000 1.062 6 H CA 0.767 56.849 56.048 0.057 0.000 1.350 6 H CB -0.060 29.733 29.762 0.053 0.000 1.403 6 H HN 0.170 nan 8.280 nan 0.000 0.533 7 L N 0.541 121.871 121.223 0.178 0.000 2.046 7 L HA -0.168 4.173 4.340 0.001 0.000 0.208 7 L C 2.601 179.545 176.870 0.123 0.000 1.077 7 L CA 1.572 56.496 54.840 0.141 0.000 0.747 7 L CB -0.376 41.746 42.059 0.104 0.000 0.896 7 L HN 0.319 nan 8.230 nan 0.000 0.432 8 E N 0.412 120.662 120.200 0.083 0.000 2.150 8 E HA -0.161 4.189 4.350 0.001 0.000 0.193 8 E C 2.132 178.783 176.600 0.086 0.000 0.985 8 E CA 1.050 57.486 56.400 0.060 0.000 0.814 8 E CB -0.134 29.584 29.700 0.031 0.000 0.752 8 E HN 0.410 nan 8.360 nan 0.000 0.466 9 G N 1.749 110.616 108.800 0.112 0.000 2.459 9 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 9 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 9 G C 1.591 176.597 174.900 0.177 0.000 1.183 9 G CA 1.231 46.415 45.100 0.140 0.000 0.776 9 G HN 0.294 nan 8.290 nan 0.000 0.552 10 I N 0.356 121.052 120.570 0.211 0.000 2.151 10 I HA -0.205 3.966 4.170 0.001 0.000 0.243 10 I C 2.816 179.120 176.117 0.312 0.000 1.080 10 I CA 0.725 62.198 61.300 0.287 0.000 1.339 10 I CB -0.344 37.830 38.000 0.289 0.000 1.039 10 I HN 0.048 nan 8.210 nan 0.000 0.409 11 V N 0.870 120.905 119.914 0.203 0.000 2.343 11 V HA -0.283 3.838 4.120 0.001 0.000 0.247 11 V C 2.216 178.318 176.094 0.013 0.000 1.051 11 V CA 1.969 64.283 62.300 0.024 0.000 1.036 11 V CB -0.849 30.875 31.823 -0.166 0.000 0.654 11 V HN 0.446 nan 8.190 nan 0.000 0.451 12 N N -0.036 118.715 118.700 0.084 0.000 2.104 12 N HA -0.109 4.632 4.740 0.001 0.000 0.190 12 N C 1.651 177.248 175.510 0.144 0.000 1.024 12 N CA 1.481 54.597 53.050 0.110 0.000 0.853 12 N CB -0.335 38.205 38.487 0.089 0.000 1.008 12 N HN 0.425 nan 8.380 nan 0.000 0.424 13 I N -0.124 120.559 120.570 0.188 0.000 2.315 13 I HA -0.216 3.955 4.170 0.001 0.000 0.248 13 I C 2.003 178.283 176.117 0.272 0.000 1.117 13 I CA 0.603 62.049 61.300 0.243 0.000 1.404 13 I CB -0.248 37.931 38.000 0.298 0.000 1.071 13 I HN 0.040 nan 8.210 nan 0.000 0.419 14 F N 1.053 120.997 119.950 -0.010 0.000 2.095 14 F HA -0.315 4.212 4.527 0.001 0.000 0.298 14 F C 2.555 178.346 175.800 -0.015 0.000 1.104 14 F CA 2.070 59.935 58.000 -0.225 0.000 1.232 14 F CB -0.524 38.224 39.000 -0.420 0.000 0.987 14 F HN 0.133 nan 8.300 nan 0.000 0.475 15 H N -1.099 118.087 119.070 0.193 0.000 2.457 15 H HA -0.154 4.402 4.556 0.001 0.000 0.294 15 H C 2.205 177.467 175.328 -0.110 0.000 1.064 15 H CA 0.877 56.938 56.048 0.022 0.000 1.330 15 H CB -0.150 29.677 29.762 0.108 0.000 1.395 15 H HN 0.445 nan 8.280 nan 0.000 0.541 16 Q N 0.340 120.152 119.800 0.020 0.000 2.234 16 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 16 Q C 0.954 176.733 176.000 -0.369 0.000 0.980 16 Q CA 1.593 57.283 55.803 -0.189 0.000 0.869 16 Q CB 0.096 28.694 28.738 -0.233 0.000 0.912 16 Q HN 0.595 nan 8.270 nan 0.000 0.436 17 Y N -0.752 119.464 120.300 -0.139 0.000 2.479 17 Y HA 0.020 4.571 4.550 0.001 0.000 0.283 17 Y C 2.744 178.518 175.900 -0.210 0.000 1.109 17 Y CA 0.854 58.853 58.100 -0.168 0.000 1.239 17 Y CB 0.127 38.484 38.460 -0.171 0.000 1.108 17 Y HN 0.260 nan 8.280 nan 0.000 0.548 18 S N -0.091 115.491 115.700 -0.197 0.000 2.447 18 S HA -0.113 4.357 4.470 0.001 0.000 0.233 18 S C 1.779 176.352 174.600 -0.046 0.000 1.006 18 S CA 1.059 59.135 58.200 -0.207 0.000 0.957 18 S CB -1.100 61.873 63.200 -0.379 0.000 0.773 18 S HN 0.284 nan 8.310 nan 0.000 0.507 19 V N -0.826 119.024 119.914 -0.105 0.000 3.541 19 V HA 0.262 4.383 4.120 0.001 0.000 0.267 19 V C 2.165 178.173 176.094 -0.144 0.000 1.213 19 V CA 0.342 62.523 62.300 -0.198 0.000 1.149 19 V CB -0.950 30.599 31.823 -0.456 0.000 0.822 19 V HN 0.314 nan 8.190 nan 0.000 0.462 20 R N 1.073 121.524 120.500 -0.083 0.000 2.115 20 R HA 0.166 4.507 4.340 0.001 0.000 0.230 20 R C 0.421 176.728 176.300 0.012 0.000 1.111 20 R CA 0.942 57.010 56.100 -0.053 0.000 0.976 20 R CB -0.060 30.212 30.300 -0.046 0.000 0.870 20 R HN 0.459 nan 8.270 nan 0.000 0.445 21 K N -0.699 119.730 120.400 0.048 0.000 2.527 21 K HA 0.334 4.655 4.320 0.001 0.000 0.260 21 K C -0.058 176.578 176.600 0.060 0.000 0.937 21 K CA 0.030 56.348 56.287 0.051 0.000 0.826 21 K CB 2.544 35.055 32.500 0.018 0.000 1.359 21 K HN 0.194 nan 8.250 nan 0.000 0.434 22 G N 1.532 110.334 108.800 0.002 0.000 2.566 22 G HA2 -0.271 3.690 3.960 0.001 0.000 0.280 22 G HA3 -0.271 3.690 3.960 0.001 0.000 0.280 22 G C -0.382 174.458 174.900 -0.100 0.000 1.225 22 G CA -0.166 44.857 45.100 -0.128 0.000 0.966 22 G HN 0.725 nan 8.290 nan 0.000 0.560 23 H N 0.614 119.714 119.070 0.049 0.000 3.034 23 H HA 0.131 4.687 4.556 0.001 0.000 0.324 23 H C 1.333 176.771 175.328 0.182 0.000 1.015 23 H CA 0.358 56.429 56.048 0.038 0.000 1.429 23 H CB 0.173 29.969 29.762 0.056 0.000 1.429 23 H HN 0.330 nan 8.280 nan 0.000 0.585 24 F N 1.494 121.508 119.950 0.106 0.000 2.365 24 F HA -0.124 4.405 4.527 0.002 0.000 0.300 24 F C 1.809 177.636 175.800 0.045 0.000 1.090 24 F CA 0.987 59.004 58.000 0.029 0.000 1.408 24 F CB -0.263 38.724 39.000 -0.020 0.000 1.060 24 F HN 0.569 nan 8.300 nan 0.000 0.534 25 D N -1.265 119.322 120.400 0.312 0.000 2.402 25 D HA 0.058 4.699 4.640 0.001 0.000 0.216 25 D C 0.307 176.865 176.300 0.430 0.000 1.128 25 D CA 0.299 54.509 54.000 0.349 0.000 0.833 25 D CB -0.616 40.357 40.800 0.288 0.000 0.971 25 D HN 0.244 nan 8.370 nan 0.000 0.503 26 T N -2.389 112.347 114.554 0.303 0.000 2.896 26 T HA 0.639 4.989 4.350 0.001 0.000 0.297 26 T C -0.490 174.289 174.700 0.132 0.000 1.108 26 T CA -0.994 61.282 62.100 0.294 0.000 1.004 26 T CB 1.751 70.785 68.868 0.278 0.000 1.159 26 T HN -0.012 nan 8.240 nan 0.000 0.499 27 L N 2.706 123.987 121.223 0.096 0.000 2.282 27 L HA 0.551 4.892 4.340 0.001 0.000 0.288 27 L C 0.953 177.923 176.870 0.167 0.000 1.033 27 L CA -0.769 54.098 54.840 0.044 0.000 0.807 27 L CB 1.683 43.746 42.059 0.006 0.000 1.209 27 L HN 0.993 nan 8.230 nan 0.000 0.423 28 S N 1.805 117.576 115.700 0.118 0.000 2.645 28 S HA 0.190 4.661 4.470 0.001 0.000 0.266 28 S C 0.987 175.612 174.600 0.041 0.000 1.258 28 S CA -0.686 57.581 58.200 0.111 0.000 0.990 28 S CB 1.366 64.589 63.200 0.039 0.000 0.967 28 S HN 0.695 nan 8.310 nan 0.000 0.556 29 K N 0.995 121.278 120.400 -0.195 0.000 2.059 29 K HA -0.159 4.162 4.320 0.001 0.000 0.212 29 K C 2.113 178.560 176.600 -0.256 0.000 1.050 29 K CA 1.763 57.667 56.287 -0.638 0.000 0.927 29 K CB -1.230 30.699 32.500 -0.951 0.000 0.714 29 K HN 0.833 nan 8.250 nan 0.000 0.447 30 G N 0.781 109.489 108.800 -0.153 0.000 2.433 30 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 30 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 30 G C 1.161 176.044 174.900 -0.028 0.000 1.186 30 G CA 1.023 46.076 45.100 -0.078 0.000 0.779 30 G HN 0.444 nan 8.290 nan 0.000 0.543 31 E N -0.255 119.945 120.200 0.000 0.000 2.085 31 E HA -0.120 4.231 4.350 0.001 0.000 0.194 31 E C 2.390 178.995 176.600 0.008 0.000 0.994 31 E CA 0.824 57.248 56.400 0.040 0.000 0.801 31 E CB -0.185 29.538 29.700 0.039 0.000 0.743 31 E HN 0.350 nan 8.360 nan 0.000 0.453 32 L N 1.552 122.783 121.223 0.013 0.000 2.093 32 L HA -0.172 4.169 4.340 0.001 0.000 0.208 32 L C 2.235 179.092 176.870 -0.021 0.000 1.085 32 L CA 1.686 56.544 54.840 0.031 0.000 0.755 32 L CB -0.157 42.013 42.059 0.185 0.000 0.904 32 L HN -0.080 nan 8.230 nan 0.000 0.435 33 K N -0.972 119.409 120.400 -0.032 0.000 2.097 33 K HA -0.216 4.105 4.320 0.001 0.000 0.206 33 K C 2.052 178.626 176.600 -0.045 0.000 1.049 33 K CA 1.681 57.947 56.287 -0.035 0.000 0.933 33 K CB -0.059 32.413 32.500 -0.046 0.000 0.717 33 K HN 0.506 nan 8.250 nan 0.000 0.442 34 Q N 0.737 120.514 119.800 -0.039 0.000 2.046 34 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 34 Q C 2.257 178.137 176.000 -0.201 0.000 0.975 34 Q CA 1.475 57.271 55.803 -0.011 0.000 0.836 34 Q CB -0.115 28.716 28.738 0.155 0.000 0.896 34 Q HN 0.354 nan 8.270 nan 0.000 0.428 35 L N 0.596 121.489 121.223 -0.549 0.000 2.012 35 L HA -0.243 4.097 4.340 0.001 0.000 0.210 35 L C 2.123 178.807 176.870 -0.311 0.000 1.073 35 L CA 1.219 55.505 54.840 -0.924 0.000 0.748 35 L CB -0.204 41.280 42.059 -0.958 0.000 0.891 35 L HN 0.280 nan 8.230 nan 0.000 0.431 36 L N -0.567 120.570 121.223 -0.142 0.000 1.970 36 L HA -0.268 4.073 4.340 0.001 0.000 0.212 36 L C 2.554 179.403 176.870 -0.035 0.000 1.071 36 L CA 2.253 57.065 54.840 -0.047 0.000 0.751 36 L CB -1.198 40.860 42.059 -0.003 0.000 0.889 36 L HN 0.339 nan 8.230 nan 0.000 0.432 37 T N -1.439 113.097 114.554 -0.032 0.000 2.833 37 T HA -0.225 4.125 4.350 0.001 0.000 0.269 37 T C 1.808 176.513 174.700 0.007 0.000 1.054 37 T CA 1.494 63.591 62.100 -0.005 0.000 1.135 37 T CB -0.117 68.751 68.868 0.000 0.000 0.869 37 T HN 0.291 nan 8.240 nan 0.000 0.466 38 K N 0.029 120.431 120.400 0.004 0.000 2.354 38 K HA 0.086 4.406 4.320 0.001 0.000 0.194 38 K C 1.573 178.206 176.600 0.055 0.000 1.045 38 K CA 0.245 56.560 56.287 0.047 0.000 1.026 38 K CB 0.467 33.029 32.500 0.103 0.000 0.866 38 K HN 0.038 nan 8.250 nan 0.000 0.530 39 E N 0.187 120.396 120.200 0.016 0.000 2.290 39 E HA 0.046 4.396 4.350 0.001 0.000 0.197 39 E C 0.661 177.289 176.600 0.046 0.000 0.948 39 E CA 0.346 56.775 56.400 0.049 0.000 0.895 39 E CB 0.549 30.268 29.700 0.032 0.000 0.865 39 E HN 0.108 nan 8.360 nan 0.000 0.486 40 L N 0.544 121.782 121.223 0.027 0.000 2.965 40 L HA 0.349 4.689 4.340 0.001 0.000 0.254 40 L C 1.480 178.372 176.870 0.036 0.000 1.220 40 L CA -0.165 54.697 54.840 0.036 0.000 1.023 40 L CB -0.439 41.637 42.059 0.030 0.000 1.355 40 L HN -0.084 nan 8.230 nan 0.000 0.545 41 A N 0.264 123.102 122.820 0.030 0.000 1.917 41 A HA -0.175 4.146 4.320 0.001 0.000 0.219 41 A C 1.505 179.109 177.584 0.032 0.000 1.182 41 A CA 1.731 53.784 52.037 0.027 0.000 0.633 41 A CB -0.308 18.706 19.000 0.023 0.000 0.819 41 A HN 0.586 nan 8.150 nan 0.000 0.448 42 N N -1.144 117.575 118.700 0.031 0.000 2.380 42 N HA 0.103 4.843 4.740 0.001 0.000 0.255 42 N C 0.059 175.628 175.510 0.097 0.000 1.158 42 N CA 0.545 53.613 53.050 0.030 0.000 0.878 42 N CB 0.828 39.297 38.487 -0.029 0.000 1.138 42 N HN 0.405 nan 8.380 nan 0.000 0.509 43 T N -0.211 114.417 114.554 0.123 0.000 3.176 43 T HA 0.328 4.679 4.350 0.001 0.000 0.259 43 T C 0.752 175.515 174.700 0.106 0.000 0.978 43 T CA 0.235 62.452 62.100 0.194 0.000 1.050 43 T CB 1.073 70.036 68.868 0.159 0.000 1.136 43 T HN 0.028 nan 8.240 nan 0.000 0.465 44 I N 2.964 123.570 120.570 0.060 0.000 2.354 44 I HA 0.334 4.505 4.170 0.001 0.000 0.292 44 I C 0.089 176.226 176.117 0.032 0.000 0.989 44 I CA -0.960 60.358 61.300 0.029 0.000 1.188 44 I CB 1.661 39.669 38.000 0.014 0.000 1.342 44 I HN 0.115 nan 8.210 nan 0.000 0.457 45 K N 6.214 126.629 120.400 0.026 0.000 2.485 45 K HA 0.004 4.325 4.320 0.001 0.000 0.277 45 K C 0.416 177.028 176.600 0.020 0.000 0.990 45 K CA 0.503 56.806 56.287 0.027 0.000 0.994 45 K CB 0.188 32.701 32.500 0.021 0.000 0.906 45 K HN 0.780 nan 8.250 nan 0.000 0.488 46 N N 1.531 120.244 118.700 0.021 0.000 2.815 46 N HA -0.243 4.498 4.740 0.001 0.000 0.247 46 N C 0.589 176.109 175.510 0.016 0.000 1.030 46 N CA 0.563 53.623 53.050 0.017 0.000 0.881 46 N CB -0.882 37.613 38.487 0.014 0.000 1.134 46 N HN 0.610 nan 8.380 nan 0.000 0.582 47 I N 1.502 122.083 120.570 0.019 0.000 2.576 47 I HA -0.257 3.914 4.170 0.001 0.000 0.263 47 I C 1.898 178.023 176.117 0.014 0.000 1.183 47 I CA 1.665 62.975 61.300 0.017 0.000 1.432 47 I CB -0.220 37.791 38.000 0.019 0.000 1.100 47 I HN 0.182 nan 8.210 nan 0.000 0.452 48 K N 0.113 120.522 120.400 0.014 0.000 2.097 48 K HA -0.104 4.217 4.320 0.001 0.000 0.205 48 K C 0.242 176.847 176.600 0.009 0.000 1.050 48 K CA 0.692 56.985 56.287 0.011 0.000 0.938 48 K CB -0.167 32.340 32.500 0.011 0.000 0.718 48 K HN 0.321 nan 8.250 nan 0.000 0.442 49 D N 1.257 121.662 120.400 0.010 0.000 2.455 49 D HA -0.034 4.607 4.640 0.001 0.000 0.241 49 D C 0.820 177.124 176.300 0.008 0.000 1.138 49 D CA 0.342 54.347 54.000 0.008 0.000 0.877 49 D CB 1.044 41.850 40.800 0.010 0.000 1.187 49 D HN -0.081 nan 8.370 nan 0.000 0.451 50 K N 1.873 122.276 120.400 0.005 0.000 2.032 50 K HA -0.224 4.096 4.320 0.001 0.000 0.209 50 K C 1.757 178.362 176.600 0.009 0.000 1.048 50 K CA 1.310 57.598 56.287 0.002 0.000 0.927 50 K CB -0.068 32.430 32.500 -0.002 0.000 0.712 50 K HN 0.474 nan 8.250 nan 0.000 0.441 51 A N 0.671 123.498 122.820 0.011 0.000 1.940 51 A HA -0.148 4.172 4.320 0.001 0.000 0.219 51 A C 2.255 179.853 177.584 0.024 0.000 1.176 51 A CA 1.815 53.862 52.037 0.017 0.000 0.631 51 A CB -0.610 18.399 19.000 0.014 0.000 0.814 51 A HN 0.166 nan 8.150 nan 0.000 0.446 52 V N 0.052 119.978 119.914 0.021 0.000 2.358 52 V HA -0.248 3.873 4.120 0.001 0.000 0.246 52 V C 2.395 178.511 176.094 0.037 0.000 1.047 52 V CA 1.871 64.185 62.300 0.024 0.000 1.035 52 V CB -0.747 31.087 31.823 0.018 0.000 0.658 52 V HN 0.567 nan 8.190 nan 0.000 0.452 53 I N 0.189 120.780 120.570 0.035 0.000 2.127 53 I HA -0.247 3.924 4.170 0.001 0.000 0.241 53 I C 2.404 178.573 176.117 0.087 0.000 1.075 53 I CA 1.796 63.125 61.300 0.048 0.000 1.334 53 I CB -0.545 37.467 38.000 0.019 0.000 1.040 53 I HN 0.307 nan 8.210 nan 0.000 0.405 54 D N 0.440 120.879 120.400 0.066 0.000 2.123 54 D HA -0.232 4.409 4.640 0.001 0.000 0.196 54 D C 2.013 178.405 176.300 0.153 0.000 0.992 54 D CA 1.265 55.334 54.000 0.114 0.000 0.833 54 D CB -0.218 40.621 40.800 0.066 0.000 0.954 54 D HN 0.421 nan 8.370 nan 0.000 0.455 55 E N 0.315 120.569 120.200 0.090 0.000 2.058 55 E HA -0.168 4.182 4.350 0.001 0.000 0.194 55 E C 2.347 178.991 176.600 0.073 0.000 0.997 55 E CA 0.695 57.137 56.400 0.069 0.000 0.801 55 E CB -0.076 29.646 29.700 0.038 0.000 0.746 55 E HN 0.232 nan 8.360 nan 0.000 0.450 56 I N 0.240 120.859 120.570 0.082 0.000 2.226 56 I HA -0.242 3.929 4.170 0.001 0.000 0.245 56 I C 2.210 178.389 176.117 0.104 0.000 1.100 56 I CA 0.854 62.196 61.300 0.070 0.000 1.374 56 I CB -0.230 37.809 38.000 0.065 0.000 1.057 56 I HN 0.201 nan 8.210 nan 0.000 0.413 57 F N 1.407 121.368 119.950 0.018 0.000 2.134 57 F HA -0.261 4.267 4.527 0.001 0.000 0.299 57 F C 2.601 178.417 175.800 0.027 0.000 1.097 57 F CA 1.589 59.607 58.000 0.030 0.000 1.264 57 F CB -0.238 38.780 39.000 0.029 0.000 1.001 57 F HN 0.032 nan 8.300 nan 0.000 0.479 58 Q N 0.319 120.145 119.800 0.043 0.000 2.124 58 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 58 Q C 2.518 178.445 176.000 -0.121 0.000 0.977 58 Q CA 1.424 57.196 55.803 -0.053 0.000 0.850 58 Q CB -1.268 27.506 28.738 0.059 0.000 0.901 58 Q HN 0.575 nan 8.270 nan 0.000 0.429 59 G N 0.263 109.014 108.800 -0.081 0.000 2.403 59 G HA2 -0.126 3.834 3.960 0.001 0.000 0.216 59 G HA3 -0.126 3.834 3.960 0.001 0.000 0.216 59 G C 1.502 176.335 174.900 -0.112 0.000 1.154 59 G CA 0.139 45.193 45.100 -0.078 0.000 0.784 59 G HN 0.257 nan 8.290 nan 0.000 0.538 60 L N 0.292 121.429 121.223 -0.144 0.000 2.240 60 L HA 0.089 4.430 4.340 0.001 0.000 0.211 60 L C 1.074 177.845 176.870 -0.166 0.000 1.106 60 L CA 0.365 55.129 54.840 -0.128 0.000 0.793 60 L CB 0.010 42.018 42.059 -0.086 0.000 0.927 60 L HN 0.089 nan 8.230 nan 0.000 0.446 61 D N 0.562 120.789 120.400 -0.288 0.000 2.713 61 D HA 0.162 4.802 4.640 0.001 0.000 0.229 61 D C 1.282 177.489 176.300 -0.154 0.000 1.136 61 D CA 0.215 54.052 54.000 -0.272 0.000 1.010 61 D CB 0.839 41.345 40.800 -0.490 0.000 1.084 61 D HN 0.139 nan 8.370 nan 0.000 0.495 62 A N 2.966 125.726 122.820 -0.100 0.000 1.948 62 A HA -0.265 4.056 4.320 0.001 0.000 0.220 62 A C 1.850 179.406 177.584 -0.045 0.000 1.177 62 A CA 1.661 53.659 52.037 -0.065 0.000 0.636 62 A CB -0.443 18.527 19.000 -0.051 0.000 0.815 62 A HN 0.598 nan 8.150 nan 0.000 0.449 63 N N -1.722 116.956 118.700 -0.036 0.000 2.398 63 N HA -0.020 4.720 4.740 0.001 0.000 0.188 63 N C 0.010 175.513 175.510 -0.011 0.000 1.122 63 N CA 0.806 53.845 53.050 -0.018 0.000 0.866 63 N CB -0.074 38.410 38.487 -0.007 0.000 0.970 63 N HN 0.379 nan 8.380 nan 0.000 0.462 64 Q N 0.077 119.863 119.800 -0.023 0.000 2.503 64 Q HA -0.147 4.194 4.340 0.001 0.000 0.267 64 Q C -0.563 175.453 176.000 0.026 0.000 1.030 64 Q CA 1.362 57.163 55.803 -0.004 0.000 1.041 64 Q CB -2.241 26.500 28.738 0.005 0.000 1.406 64 Q HN 0.848 nan 8.270 nan 0.000 0.524 65 D N -0.278 120.140 120.400 0.030 0.000 2.325 65 D HA 0.047 4.688 4.640 0.001 0.000 0.225 65 D C 0.258 176.624 176.300 0.111 0.000 1.096 65 D CA 0.189 54.226 54.000 0.062 0.000 0.844 65 D CB 0.344 41.176 40.800 0.053 0.000 0.925 65 D HN 0.162 nan 8.370 nan 0.000 0.513 66 E N -0.675 119.605 120.200 0.133 0.000 2.971 66 E HA -0.186 4.165 4.350 0.001 0.000 0.278 66 E C -0.484 176.323 176.600 0.345 0.000 1.009 66 E CA 0.743 57.310 56.400 0.280 0.000 0.862 66 E CB -1.578 28.260 29.700 0.229 0.000 1.436 66 E HN 0.572 nan 8.360 nan 0.000 0.434 67 Q N -0.663 119.265 119.800 0.215 0.000 2.389 67 Q HA 0.543 4.884 4.340 0.001 0.000 0.277 67 Q C -0.449 175.643 176.000 0.153 0.000 1.082 67 Q CA -0.697 55.250 55.803 0.239 0.000 0.810 67 Q CB 2.823 31.692 28.738 0.218 0.000 1.374 67 Q HN -0.028 nan 8.270 nan 0.000 0.422 68 V N 3.090 123.131 119.914 0.211 0.000 2.334 68 V HA 0.178 4.299 4.120 0.001 0.000 0.281 68 V C -0.223 176.050 176.094 0.299 0.000 1.016 68 V CA -0.667 61.742 62.300 0.182 0.000 0.832 68 V CB 1.283 33.239 31.823 0.222 0.000 0.999 68 V HN 0.746 nan 8.190 nan 0.000 0.439 69 D N 2.828 123.380 120.400 0.254 0.000 2.432 69 D HA 0.172 4.812 4.640 0.001 0.000 0.258 69 D C 1.000 177.459 176.300 0.265 0.000 1.146 69 D CA -0.749 53.452 54.000 0.334 0.000 1.015 69 D CB 0.741 41.668 40.800 0.212 0.000 1.107 69 D HN 0.228 nan 8.370 nan 0.000 0.529 70 F N -0.201 119.729 119.950 -0.033 0.000 2.126 70 F HA -0.188 4.340 4.527 0.001 0.000 0.299 70 F C 2.318 178.061 175.800 -0.095 0.000 1.096 70 F CA 1.747 59.506 58.000 -0.402 0.000 1.255 70 F CB -0.136 38.480 39.000 -0.640 0.000 0.997 70 F HN 0.307 nan 8.300 nan 0.000 0.479 71 Q N 0.681 120.476 119.800 -0.007 0.000 2.084 71 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 71 Q C 2.052 177.989 176.000 -0.104 0.000 0.978 71 Q CA 2.130 57.897 55.803 -0.060 0.000 0.844 71 Q CB -0.286 28.463 28.738 0.019 0.000 0.898 71 Q HN 0.570 nan 8.270 nan 0.000 0.426 72 E N -1.033 119.147 120.200 -0.033 0.000 2.106 72 E HA -0.167 4.183 4.350 0.001 0.000 0.192 72 E C 1.679 178.253 176.600 -0.043 0.000 0.984 72 E CA 0.845 57.227 56.400 -0.030 0.000 0.806 72 E CB -0.295 29.413 29.700 0.013 0.000 0.750 72 E HN 0.398 nan 8.360 nan 0.000 0.458 73 F N 1.696 121.530 119.950 -0.194 0.000 2.202 73 F HA -0.185 4.342 4.527 0.001 0.000 0.301 73 F C 1.976 177.588 175.800 -0.312 0.000 1.082 73 F CA 1.000 58.878 58.000 -0.203 0.000 1.313 73 F CB 0.021 38.904 39.000 -0.195 0.000 1.024 73 F HN -0.086 nan 8.300 nan 0.000 0.495 74 I N -0.465 119.821 120.570 -0.473 0.000 2.194 74 I HA -0.383 3.787 4.170 0.001 0.000 0.246 74 I C 2.446 178.344 176.117 -0.365 0.000 1.093 74 I CA 1.536 62.554 61.300 -0.469 0.000 1.355 74 I CB -0.728 37.065 38.000 -0.345 0.000 1.046 74 I HN 0.078 nan 8.210 nan 0.000 0.413 75 S N 0.598 116.135 115.700 -0.273 0.000 2.400 75 S HA -0.180 4.290 4.470 0.001 0.000 0.232 75 S C 1.830 176.286 174.600 -0.240 0.000 1.025 75 S CA 1.311 59.386 58.200 -0.208 0.000 0.993 75 S CB -0.296 62.815 63.200 -0.148 0.000 0.808 75 S HN 0.365 nan 8.310 nan 0.000 0.478 76 L N 1.148 122.164 121.223 -0.346 0.000 2.270 76 L HA 0.148 4.489 4.340 0.001 0.000 0.210 76 L C 1.942 178.586 176.870 -0.377 0.000 1.104 76 L CA 1.201 55.842 54.840 -0.331 0.000 0.804 76 L CB -0.398 41.457 42.059 -0.340 0.000 0.937 76 L HN 0.084 nan 8.230 nan 0.000 0.450 77 V N 0.292 119.897 119.914 -0.515 0.000 2.427 77 V HA -0.207 3.913 4.120 0.001 0.000 0.248 77 V C 2.811 178.775 176.094 -0.217 0.000 1.051 77 V CA 1.445 63.523 62.300 -0.371 0.000 1.048 77 V CB -1.263 30.340 31.823 -0.366 0.000 0.666 77 V HN 0.586 nan 8.190 nan 0.000 0.456 78 A N 0.050 122.745 122.820 -0.209 0.000 1.898 78 A HA -0.152 4.169 4.320 0.001 0.000 0.216 78 A C 2.181 179.692 177.584 -0.121 0.000 1.181 78 A CA 1.756 53.707 52.037 -0.143 0.000 0.620 78 A CB -0.502 18.419 19.000 -0.132 0.000 0.819 78 A HN 0.479 nan 8.150 nan 0.000 0.442 79 I N -0.166 120.326 120.570 -0.130 0.000 2.163 79 I HA -0.311 3.860 4.170 0.001 0.000 0.243 79 I C 2.984 179.045 176.117 -0.093 0.000 1.085 79 I CA 1.146 62.383 61.300 -0.106 0.000 1.347 79 I CB -0.301 37.639 38.000 -0.100 0.000 1.044 79 I HN 0.365 nan 8.210 nan 0.000 0.408 80 A N 0.552 123.313 122.820 -0.097 0.000 1.902 80 A HA -0.192 4.129 4.320 0.001 0.000 0.217 80 A C 2.332 179.891 177.584 -0.041 0.000 1.181 80 A CA 1.419 53.420 52.037 -0.061 0.000 0.623 80 A CB -0.913 18.051 19.000 -0.060 0.000 0.818 80 A HN 0.400 nan 8.150 nan 0.000 0.443 81 L N -0.764 120.427 121.223 -0.053 0.000 2.127 81 L HA -0.207 4.134 4.340 0.001 0.000 0.211 81 L C 2.689 179.547 176.870 -0.021 0.000 1.089 81 L CA 1.591 56.415 54.840 -0.026 0.000 0.757 81 L CB -0.259 41.774 42.059 -0.043 0.000 0.899 81 L HN 0.429 nan 8.230 nan 0.000 0.434 82 K N -0.152 120.214 120.400 -0.056 0.000 2.002 82 K HA -0.194 4.127 4.320 0.001 0.000 0.209 82 K C 2.071 178.624 176.600 -0.078 0.000 1.048 82 K CA 1.500 57.747 56.287 -0.066 0.000 0.930 82 K CB -0.135 32.306 32.500 -0.099 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.438 83 A N 1.118 123.869 122.820 -0.115 0.000 1.940 83 A HA -0.145 4.176 4.320 0.001 0.000 0.219 83 A C 2.302 179.707 177.584 -0.298 0.000 1.176 83 A CA 2.057 53.978 52.037 -0.194 0.000 0.631 83 A CB -0.638 18.273 19.000 -0.148 0.000 0.814 83 A HN 0.462 nan 8.150 nan 0.000 0.446 84 A N -1.237 121.514 122.820 -0.116 0.000 1.902 84 A HA -0.242 4.078 4.320 0.001 0.000 0.217 84 A C 2.157 179.777 177.584 0.060 0.000 1.181 84 A CA 1.776 53.838 52.037 0.042 0.000 0.623 84 A CB -0.953 18.139 19.000 0.153 0.000 0.818 84 A HN 0.775 nan 8.150 nan 0.000 0.443 85 H N -2.326 116.740 119.070 -0.005 0.000 2.423 85 H HA -0.178 4.379 4.556 0.001 0.000 0.297 85 H C 1.946 177.338 175.328 0.106 0.000 1.075 85 H CA 1.965 58.038 56.048 0.041 0.000 1.342 85 H CB -0.248 29.526 29.762 0.019 0.000 1.395 85 H HN 0.602 nan 8.280 nan 0.000 0.530 86 Y N 1.669 121.890 120.300 -0.133 0.000 2.181 86 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 86 Y C 1.273 177.048 175.900 -0.209 0.000 1.146 86 Y CA 1.322 59.319 58.100 -0.171 0.000 1.164 86 Y CB -0.477 37.896 38.460 -0.145 0.000 0.982 86 Y HN 0.232 nan 8.280 nan 0.000 0.515 87 H N 0.000 119.222 119.070 0.253 0.000 2.539 87 H HA 0.000 4.557 4.556 0.001 0.000 0.296 87 H CA 0.000 56.068 56.048 0.033 0.000 1.023 87 H CB 0.000 29.762 29.762 0.001 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496