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 1gt0_1_D DATA FIRST_RESID 1 DATA SEQUENCE DRVKRPMNAF MVWSRGQRRK MAQENPKMHN SEISKRLGAE WKLLSETEKR DATA SEQUENCE PFIDEAKRLR ALHMKEHPDY KYRPRRKTKT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.822 40.800 0.038 0.000 0.688 2 R N 0.892 121.420 120.500 0.046 0.000 2.340 2 R HA 0.471 4.795 4.340 -0.025 0.000 0.300 2 R C -0.663 175.667 176.300 0.050 0.000 1.069 2 R CA -0.417 55.717 56.100 0.058 0.000 0.984 2 R CB 0.798 31.131 30.300 0.055 0.000 1.003 2 R HN 0.140 nan 8.270 nan 0.000 0.459 3 V N 5.580 125.532 119.914 0.064 0.000 2.408 3 V HA 0.147 4.252 4.120 -0.025 0.000 0.267 3 V C 0.422 176.521 176.094 0.008 0.000 1.047 3 V CA -0.325 61.953 62.300 -0.036 0.000 0.937 3 V CB 0.825 32.557 31.823 -0.151 0.000 0.999 3 V HN 0.791 nan 8.190 nan 0.000 0.472 4 K N 3.915 124.288 120.400 -0.045 0.000 2.149 4 K HA 0.411 4.715 4.320 -0.025 0.000 0.245 4 K C 0.269 176.781 176.600 -0.146 0.000 1.024 4 K CA -0.567 55.700 56.287 -0.033 0.000 0.899 4 K CB 0.680 33.162 32.500 -0.029 0.000 1.038 4 K HN 0.565 nan 8.250 nan 0.000 0.496 5 R N 1.718 122.127 120.500 -0.152 0.000 2.459 5 R HA 0.211 4.536 4.340 -0.025 0.000 0.281 5 R C -2.049 174.037 176.300 -0.357 0.000 1.050 5 R CA -1.648 54.264 56.100 -0.313 0.000 1.055 5 R CB 0.229 30.373 30.300 -0.260 0.000 1.045 5 R HN 0.506 nan 8.270 nan 0.000 0.495 6 P HA 0.070 nan 4.420 nan 0.000 0.275 6 P C -0.546 176.643 177.300 -0.184 0.000 1.228 6 P CA -0.095 62.803 63.100 -0.336 0.000 0.786 6 P CB 0.752 32.208 31.700 -0.408 0.000 0.927 7 M N 2.739 122.279 119.600 -0.101 0.000 2.219 7 M HA 0.063 4.528 4.480 -0.025 0.000 0.353 7 M C 1.095 177.367 176.300 -0.048 0.000 1.304 7 M CA -0.063 55.195 55.300 -0.070 0.000 1.115 7 M CB 0.049 32.622 32.600 -0.046 0.000 1.664 7 M HN 0.418 nan 8.290 nan 0.000 0.459 8 N N 2.574 121.246 118.700 -0.046 0.000 2.413 8 N HA 0.382 5.107 4.740 -0.025 0.000 0.266 8 N C 0.655 176.161 175.510 -0.007 0.000 1.238 8 N CA -0.120 52.919 53.050 -0.019 0.000 0.972 8 N CB 0.303 38.779 38.487 -0.019 0.000 1.210 8 N HN 0.651 nan 8.380 nan 0.000 0.547 9 A N 0.139 122.982 122.820 0.039 0.000 1.903 9 A HA -0.215 4.090 4.320 -0.025 0.000 0.219 9 A C 1.930 179.397 177.584 -0.195 0.000 1.191 9 A CA 1.769 53.860 52.037 0.089 0.000 0.638 9 A CB -1.361 17.802 19.000 0.272 0.000 0.823 9 A HN 0.703 nan 8.150 nan 0.000 0.451 10 F N -0.007 119.552 119.950 -0.652 0.000 2.134 10 F HA -0.176 4.339 4.527 -0.020 0.000 0.299 10 F C 2.243 177.805 175.800 -0.397 0.000 1.097 10 F CA 1.936 59.308 58.000 -1.048 0.000 1.264 10 F CB -0.201 38.157 39.000 -1.070 0.000 1.001 10 F HN 0.105 nan 8.300 nan 0.000 0.479 11 M N -0.436 118.960 119.600 -0.340 0.000 2.213 11 M HA -0.138 4.327 4.480 -0.025 0.000 0.263 11 M C 2.208 178.362 176.300 -0.243 0.000 1.062 11 M CA 0.998 56.119 55.300 -0.298 0.000 1.105 11 M CB -1.339 31.194 32.600 -0.110 0.000 1.385 11 M HN 0.090 nan 8.290 nan 0.000 0.417 12 V N -1.166 118.676 119.914 -0.120 0.000 2.270 12 V HA -0.259 3.845 4.120 -0.025 0.000 0.245 12 V C 2.057 178.182 176.094 0.052 0.000 1.043 12 V CA 1.836 64.149 62.300 0.023 0.000 1.014 12 V CB -0.753 31.170 31.823 0.167 0.000 0.645 12 V HN 0.617 nan 8.190 nan 0.000 0.447 13 W N 1.716 122.880 121.300 -0.227 0.000 2.354 13 W HA -0.260 4.400 4.660 -0.000 0.000 0.315 13 W C 2.884 179.155 176.519 -0.415 0.000 1.206 13 W CA 2.388 59.477 57.345 -0.428 0.000 1.290 13 W CB -0.451 28.570 29.460 -0.732 0.000 1.152 13 W HN 0.329 nan 8.180 nan 0.000 0.489 14 S N 0.636 116.068 115.700 -0.447 0.000 2.400 14 S HA -0.327 4.127 4.470 -0.025 0.000 0.232 14 S C 1.949 176.241 174.600 -0.514 0.000 1.025 14 S CA 1.408 59.197 58.200 -0.685 0.000 0.993 14 S CB -0.926 61.776 63.200 -0.831 0.000 0.808 14 S HN 0.530 nan 8.310 nan 0.000 0.478 15 R N 1.670 121.953 120.500 -0.362 0.000 2.139 15 R HA -0.087 4.238 4.340 -0.025 0.000 0.243 15 R C 2.303 178.457 176.300 -0.244 0.000 1.145 15 R CA 1.590 57.549 56.100 -0.234 0.000 0.976 15 R CB -1.005 29.209 30.300 -0.143 0.000 0.866 15 R HN 0.555 nan 8.270 nan 0.000 0.449 16 G N -0.041 108.560 108.800 -0.333 0.000 2.454 16 G HA2 -0.225 3.720 3.960 -0.025 0.000 0.214 16 G HA3 -0.225 3.720 3.960 -0.025 0.000 0.214 16 G C 1.073 175.762 174.900 -0.350 0.000 1.217 16 G CA 0.225 45.143 45.100 -0.302 0.000 0.799 16 G HN 0.268 nan 8.290 nan 0.000 0.538 17 Q N 0.387 119.843 119.800 -0.572 0.000 2.152 17 Q HA -0.158 4.167 4.340 -0.025 0.000 0.206 17 Q C 2.422 178.256 176.000 -0.277 0.000 0.985 17 Q CA 1.501 57.029 55.803 -0.458 0.000 0.863 17 Q CB -0.550 27.784 28.738 -0.673 0.000 0.904 17 Q HN 0.465 nan 8.270 nan 0.000 0.422 18 R N 0.868 121.204 120.500 -0.273 0.000 2.133 18 R HA -0.261 4.064 4.340 -0.025 0.000 0.245 18 R C 2.482 178.712 176.300 -0.117 0.000 1.137 18 R CA 2.967 58.970 56.100 -0.162 0.000 0.947 18 R CB -0.656 29.553 30.300 -0.152 0.000 0.865 18 R HN 0.331 nan 8.270 nan 0.000 0.437 19 R N -0.048 120.379 120.500 -0.121 0.000 2.062 19 R HA 0.070 4.395 4.340 -0.025 0.000 0.229 19 R C 2.284 178.538 176.300 -0.077 0.000 1.128 19 R CA 1.896 57.945 56.100 -0.085 0.000 0.960 19 R CB -1.774 28.479 30.300 -0.079 0.000 0.855 19 R HN 0.520 nan 8.270 nan 0.000 0.432 20 K N 0.342 120.684 120.400 -0.096 0.000 3.277 20 K HA 0.501 4.806 4.320 -0.025 0.000 0.291 20 K C 1.094 177.655 176.600 -0.066 0.000 0.994 20 K CA 1.085 57.325 56.287 -0.078 0.000 1.147 20 K CB -0.801 31.644 32.500 -0.091 0.000 1.185 20 K HN 0.717 nan 8.250 nan 0.000 0.422 21 M N -3.006 116.562 119.600 -0.054 0.000 1.591 21 M HA 0.154 4.618 4.480 -0.025 0.000 0.298 21 M C 1.734 178.020 176.300 -0.024 0.000 0.849 21 M CA 0.960 56.240 55.300 -0.034 0.000 1.057 21 M CB 0.044 32.622 32.600 -0.038 0.000 2.104 21 M HN 0.294 nan 8.290 nan 0.000 0.794 22 A N 0.649 123.449 122.820 -0.035 0.000 1.855 22 A HA -0.062 4.243 4.320 -0.025 0.000 0.213 22 A C 1.827 179.397 177.584 -0.024 0.000 1.195 22 A CA 1.377 53.398 52.037 -0.027 0.000 0.610 22 A CB -0.572 18.406 19.000 -0.037 0.000 0.837 22 A HN 0.577 nan 8.150 nan 0.000 0.444 23 Q N -0.820 118.963 119.800 -0.029 0.000 2.049 23 Q HA -0.138 4.187 4.340 -0.025 0.000 0.198 23 Q C 2.366 178.355 176.000 -0.018 0.000 0.971 23 Q CA 2.132 57.921 55.803 -0.024 0.000 0.833 23 Q CB -0.511 28.212 28.738 -0.027 0.000 0.896 23 Q HN 0.771 nan 8.270 nan 0.000 0.434 24 E N 1.055 121.244 120.200 -0.019 0.000 2.160 24 E HA -0.156 4.179 4.350 -0.025 0.000 0.195 24 E C 0.826 177.422 176.600 -0.006 0.000 0.991 24 E CA 1.519 57.912 56.400 -0.012 0.000 0.810 24 E CB -0.486 29.206 29.700 -0.014 0.000 0.742 24 E HN 0.526 nan 8.360 nan 0.000 0.466 25 N N -0.007 118.690 118.700 -0.005 0.000 2.711 25 N HA 0.157 4.881 4.740 -0.025 0.000 0.263 25 N C -2.870 172.644 175.510 0.006 0.000 1.667 25 N CA -1.432 51.620 53.050 0.004 0.000 0.785 25 N CB 1.607 40.099 38.487 0.009 0.000 1.231 25 N HN 0.135 nan 8.380 nan 0.000 0.503 26 P HA 0.042 nan 4.420 nan 0.000 0.285 26 P C 0.617 177.922 177.300 0.007 0.000 1.282 26 P CA 0.858 63.956 63.100 -0.004 0.000 0.778 26 P CB 0.498 32.191 31.700 -0.011 0.000 1.222 27 K N -3.237 117.160 120.400 -0.006 0.000 3.548 27 K HA -0.218 4.087 4.320 -0.025 0.000 0.310 27 K C 0.819 177.459 176.600 0.068 0.000 1.282 27 K CA 2.048 58.340 56.287 0.008 0.000 1.008 27 K CB -2.604 29.912 32.500 0.026 0.000 1.265 27 K HN 0.615 nan 8.250 nan 0.000 0.430 28 M N 1.694 121.338 119.600 0.073 0.000 2.233 28 M HA 0.405 4.869 4.480 -0.025 0.000 0.355 28 M C -0.317 176.083 176.300 0.166 0.000 1.191 28 M CA -0.473 54.920 55.300 0.154 0.000 1.101 28 M CB 0.790 33.440 32.600 0.083 0.000 1.592 28 M HN 0.500 nan 8.290 nan 0.000 0.461 29 H N 3.009 122.081 119.070 0.005 0.000 2.562 29 H HA 0.220 4.761 4.556 -0.025 0.000 0.352 29 H C 0.898 176.230 175.328 0.007 0.000 1.125 29 H CA -0.313 55.738 56.048 0.005 0.000 1.379 29 H CB 0.453 30.220 29.762 0.007 0.000 1.464 29 H HN 0.582 nan 8.280 nan 0.000 0.563 30 N N 1.114 119.878 118.700 0.107 0.000 2.149 30 N HA -0.163 4.562 4.740 -0.025 0.000 0.188 30 N C 1.502 177.061 175.510 0.083 0.000 1.019 30 N CA 1.428 54.517 53.050 0.065 0.000 0.857 30 N CB -0.085 38.422 38.487 0.034 0.000 0.997 30 N HN 0.494 nan 8.380 nan 0.000 0.426 31 S N 1.236 116.999 115.700 0.105 0.000 2.359 31 S HA -0.222 4.232 4.470 -0.025 0.000 0.222 31 S C 1.913 176.553 174.600 0.066 0.000 1.038 31 S CA 1.521 59.769 58.200 0.079 0.000 1.051 31 S CB -0.457 62.786 63.200 0.072 0.000 0.944 31 S HN 0.392 nan 8.310 nan 0.000 0.433 32 E N 1.391 121.631 120.200 0.067 0.000 2.110 32 E HA -0.047 4.288 4.350 -0.025 0.000 0.193 32 E C 1.797 178.435 176.600 0.064 0.000 0.988 32 E CA 0.964 57.394 56.400 0.050 0.000 0.804 32 E CB -0.478 29.245 29.700 0.038 0.000 0.745 32 E HN 0.591 nan 8.360 nan 0.000 0.458 33 I N 0.011 120.623 120.570 0.071 0.000 2.142 33 I HA -0.293 3.862 4.170 -0.025 0.000 0.240 33 I C 2.261 178.436 176.117 0.096 0.000 1.078 33 I CA 1.336 62.675 61.300 0.066 0.000 1.343 33 I CB -0.380 37.645 38.000 0.041 0.000 1.046 33 I HN 0.089 nan 8.210 nan 0.000 0.405 34 S N 0.705 116.467 115.700 0.103 0.000 2.365 34 S HA -0.231 4.224 4.470 -0.025 0.000 0.225 34 S C 1.919 176.612 174.600 0.155 0.000 1.039 34 S CA 1.411 59.703 58.200 0.153 0.000 1.033 34 S CB -0.298 62.975 63.200 0.122 0.000 0.887 34 S HN 0.360 nan 8.310 nan 0.000 0.447 35 K N 0.906 121.366 120.400 0.099 0.000 2.020 35 K HA -0.104 4.201 4.320 -0.025 0.000 0.212 35 K C 2.503 179.165 176.600 0.104 0.000 1.050 35 K CA 1.259 57.592 56.287 0.077 0.000 0.929 35 K CB -0.218 32.312 32.500 0.049 0.000 0.714 35 K HN 0.292 nan 8.250 nan 0.000 0.443 36 R N 0.822 121.390 120.500 0.113 0.000 2.070 36 R HA -0.098 4.227 4.340 -0.025 0.000 0.232 36 R C 2.511 178.942 176.300 0.217 0.000 1.138 36 R CA 1.372 57.551 56.100 0.132 0.000 0.936 36 R CB -0.738 29.625 30.300 0.105 0.000 0.839 36 R HN 0.173 nan 8.270 nan 0.000 0.429 37 L N 0.186 121.577 121.223 0.281 0.000 2.043 37 L HA -0.181 4.144 4.340 -0.025 0.000 0.212 37 L C 2.643 179.875 176.870 0.605 0.000 1.075 37 L CA 1.609 56.758 54.840 0.516 0.000 0.752 37 L CB -1.329 41.014 42.059 0.474 0.000 0.891 37 L HN 0.420 nan 8.230 nan 0.000 0.432 38 G N 0.048 109.083 108.800 0.392 0.000 2.586 38 G HA2 -0.350 3.595 3.960 -0.025 0.000 0.218 38 G HA3 -0.350 3.595 3.960 -0.025 0.000 0.218 38 G C 1.766 176.751 174.900 0.141 0.000 1.216 38 G CA 1.306 46.480 45.100 0.124 0.000 0.786 38 G HN 0.495 nan 8.290 nan 0.000 0.583 39 A N 0.524 123.418 122.820 0.124 0.000 1.892 39 A HA -0.145 4.160 4.320 -0.025 0.000 0.218 39 A C 2.211 179.860 177.584 0.107 0.000 1.188 39 A CA 2.309 54.400 52.037 0.089 0.000 0.631 39 A CB -0.674 18.370 19.000 0.074 0.000 0.822 39 A HN 0.545 nan 8.150 nan 0.000 0.447 40 E N -1.174 119.138 120.200 0.186 0.000 2.085 40 E HA -0.236 4.098 4.350 -0.025 0.000 0.194 40 E C 1.908 178.541 176.600 0.056 0.000 0.994 40 E CA 1.361 57.871 56.400 0.183 0.000 0.801 40 E CB -0.300 29.621 29.700 0.368 0.000 0.743 40 E HN 0.822 nan 8.360 nan 0.000 0.453 41 W N 1.535 122.743 121.300 -0.152 0.000 2.333 41 W HA -0.184 4.459 4.660 -0.029 0.000 0.316 41 W C 1.394 177.754 176.519 -0.265 0.000 1.215 41 W CA 1.285 58.371 57.345 -0.432 0.000 1.278 41 W CB -0.200 29.093 29.460 -0.279 0.000 1.154 41 W HN -0.057 nan 8.180 nan 0.000 0.486 42 K N 0.604 120.966 120.400 -0.064 0.000 2.633 42 K HA -0.093 4.212 4.320 -0.025 0.000 0.193 42 K C 1.607 178.096 176.600 -0.186 0.000 1.033 42 K CA 0.376 56.577 56.287 -0.144 0.000 0.980 42 K CB -0.252 32.230 32.500 -0.029 0.000 0.800 42 K HN 0.288 nan 8.250 nan 0.000 0.493 43 L N 0.289 121.389 121.223 -0.205 0.000 2.731 43 L HA 0.187 4.512 4.340 -0.025 0.000 0.240 43 L C 0.359 177.098 176.870 -0.217 0.000 1.120 43 L CA -0.139 54.606 54.840 -0.159 0.000 0.913 43 L CB 0.329 42.342 42.059 -0.078 0.000 1.213 43 L HN 0.092 nan 8.230 nan 0.000 0.515 44 L N 0.464 121.462 121.223 -0.375 0.000 2.452 44 L HA 0.117 4.441 4.340 -0.025 0.000 0.267 44 L C 0.805 177.470 176.870 -0.343 0.000 1.188 44 L CA -0.086 54.516 54.840 -0.397 0.000 0.821 44 L CB 1.139 42.792 42.059 -0.675 0.000 1.102 44 L HN 0.162 nan 8.230 nan 0.000 0.470 45 S N 0.099 115.659 115.700 -0.234 0.000 2.610 45 S HA 0.271 4.726 4.470 -0.025 0.000 0.273 45 S C 1.019 175.510 174.600 -0.182 0.000 1.274 45 S CA -0.174 57.923 58.200 -0.172 0.000 1.023 45 S CB 1.552 64.691 63.200 -0.102 0.000 0.962 45 S HN 0.693 nan 8.310 nan 0.000 0.523 46 E N 1.129 121.245 120.200 -0.141 0.000 2.339 46 E HA -0.134 4.201 4.350 -0.025 0.000 0.201 46 E C 1.596 178.155 176.600 -0.069 0.000 1.015 46 E CA 2.154 58.489 56.400 -0.108 0.000 0.841 46 E CB -1.491 28.169 29.700 -0.067 0.000 0.754 46 E HN 0.802 nan 8.360 nan 0.000 0.508 47 T N -0.323 114.194 114.554 -0.061 0.000 3.051 47 T HA 0.056 4.391 4.350 -0.025 0.000 0.255 47 T C 1.640 176.336 174.700 -0.007 0.000 1.085 47 T CA 0.811 62.895 62.100 -0.026 0.000 1.109 47 T CB 0.108 68.964 68.868 -0.020 0.000 0.921 47 T HN 0.628 nan 8.240 nan 0.000 0.488 48 E N 0.799 120.974 120.200 -0.041 0.000 2.318 48 E HA 0.072 4.407 4.350 -0.025 0.000 0.193 48 E C 1.974 178.605 176.600 0.051 0.000 0.998 48 E CA 0.531 56.934 56.400 0.005 0.000 0.859 48 E CB 0.215 29.877 29.700 -0.065 0.000 0.812 48 E HN 0.366 nan 8.360 nan 0.000 0.492 49 K N 0.344 120.698 120.400 -0.077 0.000 2.128 49 K HA 0.018 4.323 4.320 -0.025 0.000 0.202 49 K C 1.982 178.729 176.600 0.245 0.000 1.050 49 K CA 0.119 56.387 56.287 -0.031 0.000 0.966 49 K CB 0.085 32.377 32.500 -0.347 0.000 0.759 49 K HN -0.170 nan 8.250 nan 0.000 0.454 50 R N 1.836 122.398 120.500 0.104 0.000 2.234 50 R HA -0.180 4.145 4.340 -0.025 0.000 0.262 50 R C -1.080 175.263 176.300 0.072 0.000 1.150 50 R CA 2.099 58.248 56.100 0.083 0.000 0.981 50 R CB -1.474 28.846 30.300 0.033 0.000 0.899 50 R HN 0.213 nan 8.270 nan 0.000 0.458 51 P HA -0.098 nan 4.420 nan 0.000 0.219 51 P C 0.994 178.138 177.300 -0.261 0.000 1.150 51 P CA 1.323 64.311 63.100 -0.186 0.000 0.814 51 P CB -0.144 31.340 31.700 -0.359 0.000 0.787 52 F N -0.458 119.594 119.950 0.171 0.000 2.335 52 F HA 0.082 4.592 4.527 -0.028 0.000 0.296 52 F C 2.605 178.511 175.800 0.175 0.000 1.091 52 F CA 0.568 58.693 58.000 0.210 0.000 1.399 52 F CB -1.155 38.060 39.000 0.358 0.000 1.067 52 F HN -0.260 nan 8.300 nan 0.000 0.520 53 I N -0.022 120.761 120.570 0.356 0.000 2.286 53 I HA -0.260 3.894 4.170 -0.025 0.000 0.248 53 I C 2.032 178.230 176.117 0.135 0.000 1.115 53 I CA 1.318 62.762 61.300 0.240 0.000 1.392 53 I CB -0.377 37.748 38.000 0.208 0.000 1.065 53 I HN 0.106 nan 8.210 nan 0.000 0.418 54 D N 0.600 121.053 120.400 0.088 0.000 2.097 54 D HA -0.220 4.405 4.640 -0.025 0.000 0.197 54 D C 2.011 178.329 176.300 0.030 0.000 0.984 54 D CA 1.389 55.413 54.000 0.040 0.000 0.826 54 D CB -0.032 40.771 40.800 0.006 0.000 0.973 54 D HN 0.365 nan 8.370 nan 0.000 0.460 55 E N 1.019 121.229 120.200 0.017 0.000 2.153 55 E HA -0.117 4.218 4.350 -0.025 0.000 0.194 55 E C 1.841 178.470 176.600 0.049 0.000 0.988 55 E CA 1.390 57.800 56.400 0.016 0.000 0.811 55 E CB -0.130 29.567 29.700 -0.006 0.000 0.746 55 E HN 0.140 nan 8.360 nan 0.000 0.466 56 A N 1.003 123.871 122.820 0.080 0.000 1.933 56 A HA -0.197 4.108 4.320 -0.025 0.000 0.218 56 A C 2.072 179.685 177.584 0.049 0.000 1.175 56 A CA 1.694 53.773 52.037 0.069 0.000 0.628 56 A CB -0.434 18.620 19.000 0.090 0.000 0.814 56 A HN 0.227 nan 8.150 nan 0.000 0.444 57 K N -0.532 119.898 120.400 0.050 0.000 2.032 57 K HA -0.177 4.128 4.320 -0.025 0.000 0.209 57 K C 2.300 178.922 176.600 0.037 0.000 1.048 57 K CA 1.760 58.071 56.287 0.041 0.000 0.927 57 K CB -0.230 32.294 32.500 0.039 0.000 0.712 57 K HN 0.416 nan 8.250 nan 0.000 0.441 58 R N 0.764 121.283 120.500 0.032 0.000 2.081 58 R HA -0.089 4.235 4.340 -0.025 0.000 0.235 58 R C 2.378 178.700 176.300 0.037 0.000 1.131 58 R CA 1.163 57.281 56.100 0.029 0.000 0.960 58 R CB -0.401 29.910 30.300 0.018 0.000 0.856 58 R HN 0.154 nan 8.270 nan 0.000 0.436 59 L N 0.100 121.346 121.223 0.038 0.000 2.083 59 L HA -0.159 4.165 4.340 -0.025 0.000 0.209 59 L C 2.770 179.679 176.870 0.066 0.000 1.083 59 L CA 1.265 56.133 54.840 0.046 0.000 0.752 59 L CB -0.382 41.697 42.059 0.033 0.000 0.899 59 L HN 0.190 nan 8.230 nan 0.000 0.433 60 R N 0.316 120.845 120.500 0.049 0.000 2.092 60 R HA -0.127 4.197 4.340 -0.025 0.000 0.231 60 R C 2.321 178.677 176.300 0.094 0.000 1.119 60 R CA 1.260 57.393 56.100 0.055 0.000 0.970 60 R CB -0.147 30.172 30.300 0.031 0.000 0.864 60 R HN 0.318 nan 8.270 nan 0.000 0.440 61 A N 1.082 123.944 122.820 0.070 0.000 1.898 61 A HA -0.129 4.176 4.320 -0.025 0.000 0.216 61 A C 1.992 179.616 177.584 0.066 0.000 1.181 61 A CA 0.912 52.987 52.037 0.063 0.000 0.620 61 A CB -0.517 18.509 19.000 0.042 0.000 0.819 61 A HN 0.356 nan 8.150 nan 0.000 0.442 62 L N -0.619 120.643 121.223 0.064 0.000 2.046 62 L HA -0.197 4.128 4.340 -0.025 0.000 0.208 62 L C 2.368 179.274 176.870 0.060 0.000 1.077 62 L CA 2.469 57.337 54.840 0.046 0.000 0.747 62 L CB -0.823 41.262 42.059 0.043 0.000 0.896 62 L HN 0.627 nan 8.230 nan 0.000 0.432 63 H N -0.660 118.433 119.070 0.039 0.000 2.353 63 H HA -0.161 4.379 4.556 -0.026 0.000 0.300 63 H C 2.094 177.504 175.328 0.137 0.000 1.090 63 H CA 2.345 58.453 56.048 0.100 0.000 1.327 63 H CB 0.147 29.907 29.762 -0.004 0.000 1.383 63 H HN 0.370 nan 8.280 nan 0.000 0.508 64 M N 0.349 120.055 119.600 0.176 0.000 2.132 64 M HA -0.142 4.323 4.480 -0.025 0.000 0.263 64 M C 2.441 178.764 176.300 0.040 0.000 1.065 64 M CA 1.432 56.817 55.300 0.142 0.000 1.122 64 M CB -0.184 32.497 32.600 0.135 0.000 1.365 64 M HN 0.097 nan 8.290 nan 0.000 0.411 65 K N 0.656 121.059 120.400 0.006 0.000 2.063 65 K HA -0.169 4.135 4.320 -0.025 0.000 0.208 65 K C 1.613 178.142 176.600 -0.118 0.000 1.048 65 K CA 1.482 57.747 56.287 -0.037 0.000 0.928 65 K CB -0.187 32.294 32.500 -0.031 0.000 0.713 65 K HN 0.452 nan 8.250 nan 0.000 0.442 66 E N -0.488 119.576 120.200 -0.226 0.000 2.478 66 E HA -0.023 4.312 4.350 -0.025 0.000 0.194 66 E C -0.200 175.878 176.600 -0.870 0.000 1.045 66 E CA 0.342 56.444 56.400 -0.496 0.000 0.868 66 E CB 0.325 29.679 29.700 -0.577 0.000 0.885 66 E HN 0.345 nan 8.360 nan 0.000 0.505 67 H N -1.098 117.880 119.070 -0.154 0.000 2.600 67 H HA 0.138 4.678 4.556 -0.026 0.000 0.224 67 H C -2.209 173.133 175.328 0.024 0.000 1.413 67 H CA -1.508 54.484 56.048 -0.094 0.000 1.401 67 H CB 0.850 30.464 29.762 -0.247 0.000 1.772 67 H HN 0.051 nan 8.280 nan 0.000 0.528 68 P HA -0.130 nan 4.420 nan 0.000 0.218 68 P C 0.921 178.295 177.300 0.124 0.000 1.146 68 P CA 1.338 64.490 63.100 0.087 0.000 0.813 68 P CB 0.513 32.237 31.700 0.039 0.000 0.778 69 D N -3.465 117.021 120.400 0.143 0.000 2.398 69 D HA 0.012 4.637 4.640 -0.025 0.000 0.210 69 D C 0.352 176.749 176.300 0.162 0.000 1.094 69 D CA -0.280 53.795 54.000 0.126 0.000 0.839 69 D CB -0.183 40.668 40.800 0.085 0.000 0.963 69 D HN 0.199 nan 8.370 nan 0.000 0.506 70 Y N 2.843 123.214 120.300 0.117 0.000 2.810 70 Y HA 0.182 4.717 4.550 -0.024 0.000 0.332 70 Y C 0.223 176.197 175.900 0.124 0.000 1.243 70 Y CA 0.335 58.512 58.100 0.129 0.000 1.537 70 Y CB 0.230 38.799 38.460 0.182 0.000 1.265 70 Y HN -0.164 nan 8.280 nan 0.000 0.572 71 K N 6.111 126.118 120.400 -0.654 0.000 2.427 71 K HA 0.400 4.705 4.320 -0.025 0.000 0.252 71 K C -1.961 174.175 176.600 -0.773 0.000 0.931 71 K CA -0.731 55.256 56.287 -0.500 0.000 0.793 71 K CB 0.824 33.201 32.500 -0.204 0.000 1.211 71 K HN 0.708 nan 8.250 nan 0.000 0.426 72 Y N 1.973 121.905 120.300 -0.614 0.000 2.442 72 Y HA 0.459 4.994 4.550 -0.025 0.000 0.330 72 Y C 0.171 175.953 175.900 -0.197 0.000 1.129 72 Y CA -0.237 57.656 58.100 -0.345 0.000 1.365 72 Y CB 0.889 39.312 38.460 -0.062 0.000 1.233 72 Y HN 0.663 nan 8.280 nan 0.000 0.529 73 R N 7.236 127.421 120.500 -0.524 0.000 2.547 73 R HA 0.283 4.608 4.340 -0.025 0.000 0.280 73 R C -2.682 173.272 176.300 -0.576 0.000 1.630 73 R CA -1.717 54.085 56.100 -0.497 0.000 1.470 73 R CB 0.655 30.805 30.300 -0.249 0.000 1.178 73 R HN 0.525 nan 8.270 nan 0.000 0.591 74 P HA 0.195 nan 4.420 nan 0.000 0.276 74 P C -0.677 176.475 177.300 -0.247 0.000 1.235 74 P CA -0.540 62.252 63.100 -0.513 0.000 0.772 74 P CB 1.086 32.491 31.700 -0.492 0.000 0.871 75 R N 2.781 123.200 120.500 -0.134 0.000 2.343 75 R HA 0.321 4.646 4.340 -0.025 0.000 0.320 75 R C -0.089 176.180 176.300 -0.051 0.000 0.956 75 R CA -1.282 54.765 56.100 -0.088 0.000 0.836 75 R CB 0.379 30.638 30.300 -0.067 0.000 1.151 75 R HN 0.259 nan 8.270 nan 0.000 0.450 76 R N 2.526 122.999 120.500 -0.046 0.000 2.770 76 R HA 0.019 4.343 4.340 -0.025 0.000 0.361 76 R C 0.193 176.482 176.300 -0.018 0.000 0.860 76 R CA 0.634 56.718 56.100 -0.027 0.000 1.071 76 R CB -0.651 29.634 30.300 -0.025 0.000 0.907 76 R HN 0.662 nan 8.270 nan 0.000 0.403 77 K N 2.024 122.418 120.400 -0.010 0.000 2.508 77 K HA 0.007 4.312 4.320 -0.025 0.000 0.273 77 K C 0.168 176.765 176.600 -0.005 0.000 0.964 77 K CA 0.645 56.929 56.287 -0.005 0.000 0.948 77 K CB -0.031 32.470 32.500 0.001 0.000 0.917 77 K HN 0.629 nan 8.250 nan 0.000 0.512 78 T N 1.739 116.291 114.554 -0.004 0.000 2.737 78 T HA 0.534 4.868 4.350 -0.025 0.000 0.296 78 T C 1.242 175.941 174.700 -0.002 0.000 0.922 78 T CA 0.458 62.556 62.100 -0.004 0.000 1.079 78 T CB 0.652 69.518 68.868 -0.004 0.000 0.892 78 T HN 0.898 nan 8.240 nan 0.000 0.514 79 K N 0.845 121.244 120.400 -0.002 0.000 2.813 79 K HA 0.583 4.887 4.320 -0.025 0.000 0.172 79 K C 0.617 177.216 176.600 -0.001 0.000 2.133 79 K CA 0.743 57.030 56.287 -0.001 0.000 1.411 79 K CB -0.547 31.954 32.500 0.001 0.000 2.404 79 K HN 1.087 nan 8.250 nan 0.000 0.565 80 T N 0.000 114.553 114.554 -0.002 0.000 3.816 80 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 80 T CA 0.000 nan 62.100 nan 0.000 1.349 80 T CB 0.000 nan 68.868 nan 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658