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 2e3v_1_C DATA FIRST_RESID 8 DATA SEQUENCE SGPSSPSIDQ VEPYSSTAQV QFDEPEATGG VPILKYKAEW RAVGEEVWHS DATA SEQUENCE KWYDAKEASX EGIVTIVGLK PETTYAVRLA ALNGKGLGEI SAASEFKTQP DATA SEQUENCE V 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.201 63.200 0.001 0.000 0.593 9 G N 1.366 110.169 108.800 0.005 0.000 2.362 9 G HA2 0.444 4.403 3.960 -0.001 0.000 0.288 9 G HA3 0.444 4.403 3.960 -0.001 0.000 0.288 9 G C -3.562 171.341 174.900 0.005 0.000 1.305 9 G CA -0.114 44.989 45.100 0.005 0.000 0.910 9 G HN 0.453 nan 8.290 nan 0.000 0.518 10 P HA 0.436 nan 4.420 nan 0.000 0.276 10 P C 0.464 177.774 177.300 0.016 0.000 1.252 10 P CA -0.114 62.993 63.100 0.012 0.000 0.802 10 P CB 0.968 32.672 31.700 0.007 0.000 1.035 11 S N 0.074 115.791 115.700 0.028 0.000 2.584 11 S HA 0.230 4.700 4.470 -0.001 0.000 0.270 11 S C 0.241 174.860 174.600 0.033 0.000 1.346 11 S CA -0.580 57.636 58.200 0.027 0.000 1.018 11 S CB -0.397 62.823 63.200 0.033 0.000 0.899 11 S HN 0.519 nan 8.310 nan 0.000 0.542 12 S N 1.587 117.297 115.700 0.018 0.000 2.549 12 S HA 0.345 4.814 4.470 -0.001 0.000 0.283 12 S C -2.600 172.018 174.600 0.029 0.000 1.320 12 S CA -1.010 57.194 58.200 0.007 0.000 1.058 12 S CB -0.455 62.737 63.200 -0.013 0.000 0.882 12 S HN 0.627 nan 8.310 nan 0.000 0.498 13 P HA 0.198 nan 4.420 nan 0.000 0.270 13 P C -0.578 176.748 177.300 0.043 0.000 1.223 13 P CA -0.314 62.808 63.100 0.036 0.000 0.785 13 P CB 0.488 32.065 31.700 -0.205 0.000 0.923 14 S N 1.865 117.628 115.700 0.105 0.000 2.474 14 S HA 0.418 4.888 4.470 -0.001 0.000 0.321 14 S C -0.216 174.451 174.600 0.112 0.000 1.080 14 S CA -0.793 57.456 58.200 0.082 0.000 1.106 14 S CB -0.490 62.751 63.200 0.068 0.000 0.984 14 S HN 0.201 nan 8.310 nan 0.000 0.464 15 I N 5.034 125.654 120.570 0.083 0.000 2.517 15 I HA 0.156 4.326 4.170 -0.001 0.000 0.285 15 I C 0.365 176.518 176.117 0.059 0.000 1.106 15 I CA -0.046 61.306 61.300 0.088 0.000 1.402 15 I CB 0.686 38.730 38.000 0.073 0.000 1.399 15 I HN 0.717 nan 8.210 nan 0.000 0.535 16 D N 4.102 124.526 120.400 0.040 0.000 2.455 16 D HA 0.042 4.681 4.640 -0.001 0.000 0.228 16 D C 0.387 176.682 176.300 -0.008 0.000 1.070 16 D CA 0.574 54.580 54.000 0.010 0.000 0.881 16 D CB 0.751 41.546 40.800 -0.009 0.000 1.087 16 D HN 0.542 nan 8.370 nan 0.000 0.498 17 Q N 0.959 120.745 119.800 -0.023 0.000 2.313 17 Q HA 0.378 4.718 4.340 -0.001 0.000 0.255 17 Q C -2.132 173.825 176.000 -0.071 0.000 0.944 17 Q CA -0.352 55.425 55.803 -0.044 0.000 0.881 17 Q CB 2.375 31.079 28.738 -0.057 0.000 1.375 17 Q HN -0.224 nan 8.270 nan 0.000 0.422 18 V N 3.510 123.372 119.914 -0.086 0.000 2.448 18 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 18 V C -0.579 175.393 176.094 -0.203 0.000 1.025 18 V CA -0.687 61.505 62.300 -0.180 0.000 0.859 18 V CB 1.735 33.423 31.823 -0.225 0.000 0.988 18 V HN 0.690 nan 8.190 nan 0.000 0.431 19 E N 6.166 126.221 120.200 -0.242 0.000 2.070 19 E HA 0.363 4.712 4.350 -0.001 0.000 0.261 19 E C -2.711 173.620 176.600 -0.448 0.000 0.926 19 E CA -2.098 54.121 56.400 -0.302 0.000 0.760 19 E CB 1.760 31.334 29.700 -0.210 0.000 1.133 19 E HN 0.412 nan 8.360 nan 0.000 0.420 20 P HA 0.278 nan 4.420 nan 0.000 0.290 20 P C -0.831 176.191 177.300 -0.462 0.000 1.276 20 P CA -0.196 62.706 63.100 -0.330 0.000 0.808 20 P CB 0.649 32.324 31.700 -0.042 0.000 0.966 21 Y N -0.155 120.120 120.300 -0.041 0.000 2.943 21 Y HA 0.264 4.813 4.550 -0.000 0.000 0.335 21 Y C 2.381 178.295 175.900 0.023 0.000 1.266 21 Y CA -0.185 57.906 58.100 -0.015 0.000 1.123 21 Y CB -0.128 38.309 38.460 -0.038 0.000 1.406 21 Y HN 0.301 nan 8.280 nan 0.000 0.707 22 S N -0.645 115.178 115.700 0.206 0.000 2.377 22 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 22 S C 1.275 175.949 174.600 0.123 0.000 1.030 22 S CA 1.196 59.477 58.200 0.134 0.000 0.970 22 S CB -0.603 62.658 63.200 0.102 0.000 0.830 22 S HN 0.574 nan 8.310 nan 0.000 0.473 23 S N 0.386 116.146 115.700 0.100 0.000 2.780 23 S HA 0.340 4.810 4.470 -0.001 0.000 0.248 23 S C 0.299 174.905 174.600 0.010 0.000 1.036 23 S CA 0.072 58.308 58.200 0.061 0.000 1.061 23 S CB 0.207 63.432 63.200 0.042 0.000 1.037 23 S HN 0.766 nan 8.310 nan 0.000 0.584 24 T N -1.300 113.273 114.554 0.032 0.000 2.864 24 T HA 0.854 5.204 4.350 -0.001 0.000 0.299 24 T C -1.095 173.608 174.700 0.006 0.000 1.166 24 T CA -0.500 61.581 62.100 -0.032 0.000 1.007 24 T CB 1.616 70.450 68.868 -0.056 0.000 1.219 24 T HN 0.898 nan 8.240 nan 0.000 0.506 25 A N 1.308 124.040 122.820 -0.146 0.000 2.459 25 A HA 0.679 4.998 4.320 -0.001 0.000 0.296 25 A C -0.869 176.563 177.584 -0.253 0.000 1.039 25 A CA -0.868 50.996 52.037 -0.289 0.000 0.698 25 A CB 1.565 20.054 19.000 -0.851 0.000 1.261 25 A HN 0.810 nan 8.150 nan 0.000 0.405 26 Q N 1.116 120.831 119.800 -0.142 0.000 2.296 26 Q HA 0.507 4.847 4.340 -0.001 0.000 0.257 26 Q C -0.892 174.987 176.000 -0.201 0.000 0.942 26 Q CA -0.473 55.254 55.803 -0.127 0.000 0.939 26 Q CB 2.111 30.844 28.738 -0.008 0.000 1.198 26 Q HN 0.480 nan 8.270 nan 0.000 0.429 27 V N 3.752 123.549 119.914 -0.195 0.000 2.334 27 V HA 0.199 4.318 4.120 -0.001 0.000 0.281 27 V C -0.231 175.828 176.094 -0.057 0.000 1.016 27 V CA -0.618 61.594 62.300 -0.147 0.000 0.832 27 V CB 1.291 33.028 31.823 -0.145 0.000 0.999 27 V HN 0.733 nan 8.190 nan 0.000 0.439 28 Q N 4.163 123.921 119.800 -0.069 0.000 2.241 28 Q HA 0.701 5.040 4.340 -0.001 0.000 0.254 28 Q C -0.994 174.987 176.000 -0.032 0.000 0.917 28 Q CA -0.400 55.330 55.803 -0.123 0.000 0.919 28 Q CB 2.176 30.819 28.738 -0.157 0.000 1.237 28 Q HN 0.766 nan 8.270 nan 0.000 0.434 29 F N -0.842 119.014 119.950 -0.158 0.000 2.650 29 F HA 0.631 5.158 4.527 -0.000 0.000 0.320 29 F C -1.205 174.526 175.800 -0.115 0.000 1.091 29 F CA -1.475 56.443 58.000 -0.136 0.000 0.962 29 F CB 1.137 40.027 39.000 -0.183 0.000 1.363 29 F HN 0.450 nan 8.300 nan 0.000 0.482 30 D N -0.647 119.827 120.400 0.122 0.000 2.342 30 D HA 0.582 5.222 4.640 -0.001 0.000 0.243 30 D C -1.491 174.962 176.300 0.255 0.000 1.019 30 D CA -0.496 53.544 54.000 0.067 0.000 0.864 30 D CB 2.341 43.152 40.800 0.019 0.000 1.315 30 D HN 0.776 nan 8.370 nan 0.000 0.468 31 E N 1.064 121.396 120.200 0.221 0.000 2.290 31 E HA 0.439 4.789 4.350 -0.001 0.000 0.274 31 E C -2.730 173.966 176.600 0.159 0.000 0.889 31 E CA -2.073 54.481 56.400 0.257 0.000 0.760 31 E CB 1.336 31.308 29.700 0.453 0.000 1.206 31 E HN 0.299 nan 8.360 nan 0.000 0.419 32 P HA 0.047 nan 4.420 nan 0.000 0.265 32 P C -0.792 176.558 177.300 0.083 0.000 1.187 32 P CA 0.019 63.168 63.100 0.081 0.000 0.766 32 P CB 0.458 32.197 31.700 0.065 0.000 0.820 33 E N 1.175 121.411 120.200 0.061 0.000 2.414 33 E HA 0.188 4.537 4.350 -0.001 0.000 0.263 33 E C 0.238 176.867 176.600 0.049 0.000 1.000 33 E CA 0.001 56.434 56.400 0.054 0.000 0.914 33 E CB 0.358 30.081 29.700 0.038 0.000 0.948 33 E HN 0.474 nan 8.360 nan 0.000 0.444 34 A N 3.544 126.394 122.820 0.050 0.000 2.511 34 A HA 0.299 4.619 4.320 -0.001 0.000 0.242 34 A C 0.123 177.724 177.584 0.028 0.000 1.069 34 A CA 0.196 52.257 52.037 0.039 0.000 0.763 34 A CB 0.118 19.140 19.000 0.037 0.000 1.001 34 A HN 0.511 nan 8.150 nan 0.000 0.498 35 T N 0.424 114.992 114.554 0.024 0.000 2.903 35 T HA 0.633 4.982 4.350 -0.001 0.000 0.299 35 T C 0.914 175.623 174.700 0.015 0.000 1.093 35 T CA 0.320 62.431 62.100 0.018 0.000 1.002 35 T CB 1.719 70.598 68.868 0.018 0.000 1.127 35 T HN 2.157 nan 8.240 nan 0.000 0.488 36 G N 0.464 109.272 108.800 0.012 0.000 2.155 36 G HA2 0.062 4.022 3.960 -0.001 0.000 0.257 36 G HA3 0.062 4.022 3.960 -0.001 0.000 0.257 36 G C 1.025 175.930 174.900 0.009 0.000 0.983 36 G CA 0.569 45.675 45.100 0.010 0.000 0.676 36 G HN 2.176 nan 8.290 nan 0.000 0.528 37 G N -2.470 106.336 108.800 0.010 0.000 2.160 37 G HA2 0.041 4.001 3.960 -0.001 0.000 0.244 37 G HA3 0.041 4.001 3.960 -0.001 0.000 0.244 37 G C 0.216 175.121 174.900 0.008 0.000 1.022 37 G CA 0.476 45.581 45.100 0.009 0.000 0.741 37 G HN 1.723 nan 8.290 nan 0.000 0.508 38 V N 2.102 122.022 119.914 0.009 0.000 2.225 38 V HA 0.366 4.486 4.120 -0.001 0.000 0.264 38 V C -1.186 174.913 176.094 0.009 0.000 1.067 38 V CA -1.181 61.123 62.300 0.007 0.000 0.903 38 V CB 1.063 32.890 31.823 0.006 0.000 1.136 38 V HN 0.338 nan 8.190 nan 0.000 0.456 39 P HA 0.351 nan 4.420 nan 0.000 0.276 39 P C -0.246 177.051 177.300 -0.004 0.000 1.252 39 P CA -0.438 62.669 63.100 0.012 0.000 0.802 39 P CB 1.268 32.978 31.700 0.017 0.000 1.035 40 I N 1.837 122.401 120.570 -0.011 0.000 2.556 40 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 40 I C 1.786 177.854 176.117 -0.082 0.000 1.114 40 I CA 0.192 61.441 61.300 -0.085 0.000 1.418 40 I CB -0.088 37.822 38.000 -0.149 0.000 1.394 40 I HN 0.377 nan 8.210 nan 0.000 0.552 41 L N 4.676 125.843 121.223 -0.093 0.000 2.286 41 L HA 0.151 4.490 4.340 -0.001 0.000 0.203 41 L C 0.690 177.544 176.870 -0.027 0.000 1.068 41 L CA 0.710 55.526 54.840 -0.039 0.000 0.811 41 L CB -0.081 41.967 42.059 -0.019 0.000 0.989 41 L HN 0.533 nan 8.230 nan 0.000 0.467 42 K N -0.841 119.521 120.400 -0.063 0.000 2.509 42 K HA 0.485 4.805 4.320 -0.001 0.000 0.266 42 K C -1.776 174.728 176.600 -0.159 0.000 0.987 42 K CA -0.598 55.730 56.287 0.069 0.000 0.868 42 K CB 2.241 34.948 32.500 0.346 0.000 1.421 42 K HN -0.288 nan 8.250 nan 0.000 0.444 43 Y N 0.269 120.720 120.300 0.252 0.000 2.468 43 Y HA 0.444 4.994 4.550 -0.001 0.000 0.342 43 Y C 0.149 176.059 175.900 0.017 0.000 1.021 43 Y CA -0.658 57.482 58.100 0.067 0.000 1.079 43 Y CB 2.207 40.639 38.460 -0.047 0.000 1.226 43 Y HN 0.307 nan 8.280 nan 0.000 0.460 44 K N 1.905 122.229 120.400 -0.128 0.000 2.376 44 K HA 0.855 5.174 4.320 -0.001 0.000 0.257 44 K C -1.413 175.104 176.600 -0.138 0.000 0.939 44 K CA -0.619 55.395 56.287 -0.454 0.000 0.809 44 K CB 1.156 32.933 32.500 -1.204 0.000 1.121 44 K HN 0.805 nan 8.250 nan 0.000 0.425 45 A N 3.947 126.836 122.820 0.116 0.000 2.312 45 A HA 0.495 4.815 4.320 -0.001 0.000 0.326 45 A C -1.019 176.757 177.584 0.320 0.000 1.172 45 A CA -0.573 51.605 52.037 0.236 0.000 0.821 45 A CB 0.832 20.061 19.000 0.382 0.000 1.166 45 A HN 0.827 nan 8.150 nan 0.000 0.493 46 E N 0.359 120.746 120.200 0.311 0.000 2.293 46 E HA 0.530 4.879 4.350 -0.001 0.000 0.270 46 E C -1.587 175.438 176.600 0.709 0.000 0.879 46 E CA -0.352 56.223 56.400 0.291 0.000 0.756 46 E CB 2.029 31.703 29.700 -0.043 0.000 1.208 46 E HN 0.723 nan 8.360 nan 0.000 0.428 47 W N 1.464 123.090 121.300 0.544 0.000 3.167 47 W HA 0.682 5.342 4.660 -0.000 0.000 0.324 47 W C -1.341 175.334 176.519 0.260 0.000 1.230 47 W CA -1.085 56.545 57.345 0.476 0.000 1.184 47 W CB 1.300 30.951 29.460 0.319 0.000 1.414 47 W HN 0.357 nan 8.180 nan 0.000 0.551 48 R N 2.240 122.801 120.500 0.103 0.000 2.515 48 R HA 0.606 4.946 4.340 -0.001 0.000 0.278 48 R C -0.901 175.317 176.300 -0.136 0.000 1.107 48 R CA -0.645 55.265 56.100 -0.317 0.000 0.945 48 R CB 1.779 31.318 30.300 -1.268 0.000 1.219 48 R HN 0.940 nan 8.270 nan 0.000 0.434 49 A N 3.408 126.142 122.820 -0.145 0.000 2.477 49 A HA 0.228 4.548 4.320 -0.001 0.000 0.246 49 A C 0.142 177.494 177.584 -0.386 0.000 1.078 49 A CA -0.272 51.444 52.037 -0.535 0.000 0.770 49 A CB 0.510 19.171 19.000 -0.565 0.000 1.011 49 A HN 0.511 nan 8.150 nan 0.000 0.494 50 V N 2.989 122.682 119.914 -0.369 0.000 2.509 50 V HA 0.349 4.469 4.120 -0.001 0.000 0.297 50 V C 1.615 177.579 176.094 -0.217 0.000 1.014 50 V CA 2.023 64.170 62.300 -0.254 0.000 1.127 50 V CB -0.166 31.536 31.823 -0.202 0.000 0.925 50 V HN 1.863 nan 8.190 nan 0.000 0.480 51 G N 3.711 112.399 108.800 -0.187 0.000 2.259 51 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 51 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 51 G C 0.121 174.926 174.900 -0.158 0.000 1.001 51 G CA -0.189 44.821 45.100 -0.149 0.000 0.627 51 G HN 0.578 nan 8.290 nan 0.000 0.501 52 E N 0.091 120.165 120.200 -0.209 0.000 2.314 52 E HA 0.515 4.864 4.350 -0.001 0.000 0.262 52 E C 0.957 177.401 176.600 -0.261 0.000 1.093 52 E CA -0.165 56.103 56.400 -0.219 0.000 0.908 52 E CB 1.676 31.228 29.700 -0.246 0.000 1.091 52 E HN 0.273 nan 8.360 nan 0.000 0.425 53 E N 0.223 120.287 120.200 -0.227 0.000 2.330 53 E HA 0.071 4.420 4.350 -0.001 0.000 0.200 53 E C -0.218 176.235 176.600 -0.245 0.000 0.922 53 E CA 0.200 56.479 56.400 -0.202 0.000 0.935 53 E CB 0.554 30.191 29.700 -0.105 0.000 0.917 53 E HN 0.181 nan 8.360 nan 0.000 0.491 54 V N 2.103 121.857 119.914 -0.268 0.000 2.488 54 V HA 0.152 4.272 4.120 -0.001 0.000 0.277 54 V C -0.427 175.396 176.094 -0.452 0.000 1.046 54 V CA -0.313 61.830 62.300 -0.262 0.000 0.986 54 V CB 0.316 31.997 31.823 -0.236 0.000 0.989 54 V HN 0.185 nan 8.190 nan 0.000 0.475 55 W N 3.626 124.739 121.300 -0.312 0.000 2.316 55 W HA 0.447 5.107 4.660 -0.001 0.000 0.311 55 W C 0.639 176.842 176.519 -0.528 0.000 1.217 55 W CA -0.115 57.009 57.345 -0.368 0.000 1.199 55 W CB 0.200 29.527 29.460 -0.223 0.000 1.202 55 W HN 0.607 nan 8.180 nan 0.000 0.528 56 H N 0.994 119.814 119.070 -0.417 0.000 2.508 56 H HA 0.549 5.104 4.556 -0.000 0.000 0.358 56 H C 0.338 175.083 175.328 -0.971 0.000 1.212 56 H CA -0.169 55.422 56.048 -0.761 0.000 1.356 56 H CB 1.331 30.431 29.762 -1.102 0.000 1.525 56 H HN 0.347 nan 8.280 nan 0.000 0.578 57 S N 0.794 116.142 115.700 -0.586 0.000 2.579 57 S HA 0.599 5.069 4.470 -0.001 0.000 0.272 57 S C -1.186 173.442 174.600 0.047 0.000 1.141 57 S CA -1.148 56.872 58.200 -0.299 0.000 0.843 57 S CB 2.633 65.746 63.200 -0.145 0.000 1.122 57 S HN 0.696 nan 8.310 nan 0.000 0.468 58 K N 0.435 120.979 120.400 0.239 0.000 2.542 58 K HA 0.490 4.810 4.320 -0.001 0.000 0.259 58 K C -2.112 174.428 176.600 -0.099 0.000 0.932 58 K CA -0.585 55.796 56.287 0.157 0.000 0.820 58 K CB 1.393 34.034 32.500 0.235 0.000 1.345 58 K HN 0.718 nan 8.250 nan 0.000 0.432 59 W N 2.453 123.640 121.300 -0.188 0.000 2.449 59 W HA 0.457 5.116 4.660 -0.001 0.000 0.331 59 W C -0.736 175.533 176.519 -0.416 0.000 1.119 59 W CA -0.038 57.228 57.345 -0.132 0.000 1.240 59 W CB 0.928 30.360 29.460 -0.046 0.000 1.251 59 W HN 0.369 nan 8.180 nan 0.000 0.576 60 Y N 0.898 121.427 120.300 0.381 0.000 2.457 60 Y HA 0.168 4.718 4.550 -0.001 0.000 0.343 60 Y C -0.245 175.837 175.900 0.303 0.000 0.994 60 Y CA -1.408 56.867 58.100 0.292 0.000 1.031 60 Y CB 1.549 40.163 38.460 0.257 0.000 1.246 60 Y HN 0.283 nan 8.280 nan 0.000 0.449 61 D N 1.450 122.067 120.400 0.361 0.000 2.425 61 D HA 0.323 4.963 4.640 -0.001 0.000 0.247 61 D C 0.855 177.351 176.300 0.328 0.000 1.147 61 D CA 0.539 54.698 54.000 0.265 0.000 0.879 61 D CB 1.549 42.455 40.800 0.176 0.000 1.179 61 D HN 0.689 nan 8.370 nan 0.000 0.456 62 A N 4.289 127.262 122.820 0.255 0.000 1.902 62 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 62 A C 1.951 179.706 177.584 0.286 0.000 1.181 62 A CA 1.719 53.944 52.037 0.313 0.000 0.623 62 A CB -0.509 18.520 19.000 0.048 0.000 0.818 62 A HN 0.630 nan 8.150 nan 0.000 0.443 63 K N 0.321 120.825 120.400 0.174 0.000 2.020 63 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 63 K C 2.016 178.694 176.600 0.130 0.000 1.050 63 K CA 2.197 58.562 56.287 0.129 0.000 0.929 63 K CB -0.348 32.204 32.500 0.088 0.000 0.714 63 K HN 0.601 nan 8.250 nan 0.000 0.443 64 E N -0.785 119.502 120.200 0.144 0.000 2.077 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 1.694 178.371 176.600 0.127 0.000 0.989 64 E CA 1.139 57.614 56.400 0.125 0.000 0.800 64 E CB -0.224 29.559 29.700 0.139 0.000 0.746 64 E HN 0.425 nan 8.360 nan 0.000 0.452 65 A N 0.632 123.573 122.820 0.201 0.000 2.066 65 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 65 A C 1.574 179.192 177.584 0.057 0.000 1.157 65 A CA 0.555 52.688 52.037 0.159 0.000 0.670 65 A CB -0.105 19.077 19.000 0.304 0.000 0.804 65 A HN 0.184 nan 8.150 nan 0.000 0.453 69 G N 2.326 110.866 108.800 -0.433 0.000 2.338 69 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.296 69 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.296 69 G C -0.014 174.236 174.900 -1.084 0.000 1.040 69 G CA 0.926 45.428 45.100 -0.997 0.000 1.004 69 G HN 0.264 nan 8.290 nan 0.000 0.509 70 I N -0.648 119.625 120.570 -0.494 0.000 2.608 70 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 70 I C 0.306 176.368 176.117 -0.093 0.000 1.049 70 I CA -1.420 59.743 61.300 -0.228 0.000 1.063 70 I CB 2.334 40.236 38.000 -0.163 0.000 1.248 70 I HN 0.194 nan 8.210 nan 0.000 0.424 71 V N 1.076 120.900 119.914 -0.151 0.000 2.735 71 V HA 0.659 4.778 4.120 -0.001 0.000 0.310 71 V C -0.428 175.452 176.094 -0.357 0.000 1.061 71 V CA -0.320 61.686 62.300 -0.490 0.000 0.913 71 V CB 1.703 32.849 31.823 -1.128 0.000 1.005 71 V HN 0.713 nan 8.190 nan 0.000 0.428 72 T N 5.724 120.136 114.554 -0.237 0.000 2.771 72 T HA 0.669 5.018 4.350 -0.001 0.000 0.281 72 T C -0.169 174.476 174.700 -0.092 0.000 0.982 72 T CA -0.076 61.946 62.100 -0.131 0.000 0.978 72 T CB 0.986 69.819 68.868 -0.059 0.000 0.930 72 T HN 0.646 nan 8.240 nan 0.000 0.447 73 I N 3.974 124.391 120.570 -0.254 0.000 2.353 73 I HA 0.530 4.700 4.170 -0.001 0.000 0.293 73 I C 0.328 176.234 176.117 -0.350 0.000 0.992 73 I CA -0.820 60.208 61.300 -0.453 0.000 1.268 73 I CB 1.283 38.787 38.000 -0.826 0.000 1.387 73 I HN 0.384 nan 8.210 nan 0.000 0.478 74 V N 1.894 121.639 119.914 -0.282 0.000 3.158 74 V HA 0.919 5.039 4.120 -0.001 0.000 0.315 74 V C 0.620 176.656 176.094 -0.096 0.000 1.148 74 V CA -0.151 62.062 62.300 -0.145 0.000 1.042 74 V CB 1.294 33.082 31.823 -0.058 0.000 1.101 74 V HN 1.014 nan 8.190 nan 0.000 0.448 75 G N 0.697 109.477 108.800 -0.033 0.000 2.147 75 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.244 75 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.244 75 G C -0.235 174.693 174.900 0.047 0.000 1.005 75 G CA 0.492 45.605 45.100 0.021 0.000 0.713 75 G HN 0.990 nan 8.290 nan 0.000 0.515 76 L N -0.475 120.747 121.223 -0.001 0.000 2.439 76 L HA 0.452 4.791 4.340 -0.001 0.000 0.261 76 L C 1.020 177.991 176.870 0.167 0.000 1.153 76 L CA -0.612 54.249 54.840 0.036 0.000 0.808 76 L CB 0.658 42.616 42.059 -0.169 0.000 1.126 76 L HN 0.023 nan 8.230 nan 0.000 0.460 77 K N 1.863 122.461 120.400 0.330 0.000 2.174 77 K HA 0.356 4.675 4.320 -0.001 0.000 0.275 77 K C -2.376 174.363 176.600 0.232 0.000 1.015 77 K CA -1.730 54.702 56.287 0.241 0.000 0.933 77 K CB 0.872 33.498 32.500 0.210 0.000 1.025 77 K HN 0.222 nan 8.250 nan 0.000 0.463 78 P HA 0.007 nan 4.420 nan 0.000 0.272 78 P C -0.291 177.070 177.300 0.102 0.000 1.230 78 P CA 0.368 63.542 63.100 0.123 0.000 0.788 78 P CB 0.217 31.968 31.700 0.084 0.000 0.949 79 E N -0.979 119.275 120.200 0.091 0.000 2.238 79 E HA -0.197 4.152 4.350 -0.001 0.000 0.219 79 E C -0.241 176.374 176.600 0.026 0.000 1.275 79 E CA 1.495 57.928 56.400 0.055 0.000 0.714 79 E CB -2.776 26.943 29.700 0.033 0.000 1.154 79 E HN 0.467 nan 8.360 nan 0.000 0.363 80 T N 0.565 115.146 114.554 0.044 0.000 2.886 80 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 80 T C 0.163 174.770 174.700 -0.155 0.000 1.012 80 T CA 0.080 62.125 62.100 -0.093 0.000 0.982 80 T CB 1.853 70.635 68.868 -0.144 0.000 1.018 80 T HN 0.387 nan 8.240 nan 0.000 0.451 81 T N 3.371 117.763 114.554 -0.270 0.000 2.817 81 T HA 0.491 4.841 4.350 -0.001 0.000 0.293 81 T C -0.937 173.455 174.700 -0.513 0.000 0.964 81 T CA -0.137 61.795 62.100 -0.279 0.000 1.085 81 T CB 0.099 68.857 68.868 -0.183 0.000 0.921 81 T HN 0.403 nan 8.240 nan 0.000 0.502 82 Y N 0.600 120.591 120.300 -0.515 0.000 2.499 82 Y HA 0.590 5.139 4.550 -0.000 0.000 0.347 82 Y C 0.226 175.883 175.900 -0.404 0.000 0.987 82 Y CA -1.249 56.549 58.100 -0.503 0.000 1.044 82 Y CB 1.634 39.658 38.460 -0.726 0.000 1.245 82 Y HN 0.755 nan 8.280 nan 0.000 0.461 83 A N 1.995 124.813 122.820 -0.002 0.000 2.306 83 A HA 0.737 5.057 4.320 -0.001 0.000 0.314 83 A C -1.207 176.614 177.584 0.395 0.000 1.164 83 A CA -0.618 51.504 52.037 0.141 0.000 0.822 83 A CB 1.068 20.132 19.000 0.107 0.000 1.130 83 A HN 0.604 nan 8.150 nan 0.000 0.496 84 V N 3.587 123.780 119.914 0.465 0.000 2.841 84 V HA 0.886 5.006 4.120 -0.001 0.000 0.310 84 V C -0.762 175.548 176.094 0.360 0.000 1.090 84 V CA -0.691 61.934 62.300 0.542 0.000 0.930 84 V CB 1.964 34.132 31.823 0.575 0.000 1.014 84 V HN 1.223 nan 8.190 nan 0.000 0.425 85 R N 5.410 126.070 120.500 0.268 0.000 2.764 85 R HA 0.832 5.171 4.340 -0.001 0.000 0.270 85 R C -2.131 174.169 176.300 0.001 0.000 1.014 85 R CA -1.025 55.116 56.100 0.068 0.000 0.904 85 R CB 2.049 32.307 30.300 -0.071 0.000 1.236 85 R HN 0.594 nan 8.270 nan 0.000 0.466 86 L N 0.427 121.604 121.223 -0.076 0.000 2.393 86 L HA 0.888 5.227 4.340 -0.001 0.000 0.260 86 L C -0.792 175.995 176.870 -0.138 0.000 1.002 86 L CA -1.133 53.624 54.840 -0.139 0.000 0.818 86 L CB 2.345 44.241 42.059 -0.272 0.000 1.369 86 L HN 0.962 nan 8.230 nan 0.000 0.412 87 A N 1.168 123.906 122.820 -0.136 0.000 2.469 87 A HA 0.973 5.293 4.320 -0.001 0.000 0.299 87 A C -1.119 176.440 177.584 -0.042 0.000 1.098 87 A CA -0.458 51.517 52.037 -0.102 0.000 0.737 87 A CB 1.940 20.855 19.000 -0.142 0.000 1.312 87 A HN 0.779 nan 8.150 nan 0.000 0.414 88 A N 0.312 123.116 122.820 -0.027 0.000 2.355 88 A HA 0.743 5.063 4.320 -0.001 0.000 0.324 88 A C -1.136 176.395 177.584 -0.088 0.000 1.117 88 A CA -0.452 51.519 52.037 -0.109 0.000 0.785 88 A CB 1.102 20.058 19.000 -0.073 0.000 1.254 88 A HN 1.652 nan 8.150 nan 0.000 0.453 89 L N 2.663 123.824 121.223 -0.104 0.000 2.341 89 L HA 0.627 4.967 4.340 -0.001 0.000 0.278 89 L C -0.342 176.506 176.870 -0.037 0.000 1.005 89 L CA -0.238 54.612 54.840 0.017 0.000 0.818 89 L CB 1.402 43.581 42.059 0.201 0.000 1.259 89 L HN 0.944 nan 8.230 nan 0.000 0.418 90 N N 2.677 121.369 118.700 -0.014 0.000 3.201 90 N HA 0.483 5.222 4.740 -0.001 0.000 0.344 90 N C 0.746 176.252 175.510 -0.006 0.000 1.465 90 N CA -0.234 52.805 53.050 -0.018 0.000 0.731 90 N CB 0.108 38.585 38.487 -0.017 0.000 1.677 90 N HN 0.455 nan 8.380 nan 0.000 0.631 91 G N -0.946 107.850 108.800 -0.007 0.000 2.418 91 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 91 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 91 G C 1.470 176.368 174.900 -0.003 0.000 1.158 91 G CA 1.991 47.088 45.100 -0.006 0.000 0.771 91 G HN 0.879 nan 8.290 nan 0.000 0.545 92 K N 0.059 120.459 120.400 -0.000 0.000 2.365 92 K HA 0.453 4.772 4.320 -0.001 0.000 0.199 92 K C 1.320 177.924 176.600 0.006 0.000 1.045 92 K CA 1.614 57.903 56.287 0.002 0.000 0.962 92 K CB -0.600 31.902 32.500 0.003 0.000 0.759 92 K HN 1.662 nan 8.250 nan 0.000 0.469 93 G N -1.421 107.386 108.800 0.011 0.000 2.334 93 G HA2 0.245 4.205 3.960 -0.001 0.000 0.315 93 G HA3 0.245 4.205 3.960 -0.001 0.000 0.315 93 G C -1.636 173.286 174.900 0.036 0.000 1.284 93 G CA -0.338 44.776 45.100 0.023 0.000 0.985 93 G HN 0.774 nan 8.290 nan 0.000 0.504 94 L N 1.753 123.010 121.223 0.056 0.000 2.319 94 L HA 0.683 5.023 4.340 -0.001 0.000 0.280 94 L C 1.215 178.096 176.870 0.018 0.000 1.099 94 L CA 0.930 55.807 54.840 0.062 0.000 0.828 94 L CB 0.701 42.823 42.059 0.105 0.000 1.150 94 L HN 1.318 nan 8.230 nan 0.000 0.442 95 G N 2.604 111.405 108.800 0.000 0.000 2.588 95 G HA2 0.482 4.441 3.960 -0.001 0.000 0.281 95 G HA3 0.482 4.441 3.960 -0.001 0.000 0.281 95 G C -0.524 174.360 174.900 -0.027 0.000 1.236 95 G CA -0.022 45.072 45.100 -0.010 0.000 0.969 95 G HN 0.929 nan 8.290 nan 0.000 0.504 96 E N -0.804 119.380 120.200 -0.027 0.000 2.413 96 E HA 0.323 4.672 4.350 -0.001 0.000 0.263 96 E C 0.216 176.779 176.600 -0.061 0.000 1.015 96 E CA -0.469 55.905 56.400 -0.042 0.000 0.916 96 E CB 0.754 30.435 29.700 -0.031 0.000 0.947 96 E HN 0.586 nan 8.360 nan 0.000 0.440 97 I N 2.076 122.590 120.570 -0.093 0.000 2.696 97 I HA 0.164 4.334 4.170 -0.001 0.000 0.284 97 I C 1.115 177.175 176.117 -0.095 0.000 1.129 97 I CA 0.430 61.655 61.300 -0.125 0.000 1.410 97 I CB 1.190 39.070 38.000 -0.200 0.000 1.399 97 I HN 0.693 nan 8.210 nan 0.000 0.579 98 S N 6.322 121.973 115.700 -0.083 0.000 2.608 98 S HA 0.636 5.106 4.470 -0.001 0.000 0.261 98 S C 0.243 174.819 174.600 -0.040 0.000 1.314 98 S CA -0.490 57.683 58.200 -0.046 0.000 0.992 98 S CB 0.782 63.963 63.200 -0.031 0.000 0.935 98 S HN 0.945 nan 8.310 nan 0.000 0.564 99 A N 0.756 123.572 122.820 -0.007 0.000 2.425 99 A HA 0.579 4.898 4.320 -0.001 0.000 0.242 99 A C 0.695 178.306 177.584 0.046 0.000 1.077 99 A CA -0.145 51.901 52.037 0.015 0.000 0.781 99 A CB -0.714 18.302 19.000 0.027 0.000 1.020 99 A HN 1.590 nan 8.150 nan 0.000 0.494 100 A N 1.794 124.666 122.820 0.087 0.000 2.409 100 A HA 0.549 4.869 4.320 -0.001 0.000 0.262 100 A C 0.607 178.281 177.584 0.149 0.000 1.113 100 A CA -0.085 52.049 52.037 0.161 0.000 0.790 100 A CB -0.056 19.107 19.000 0.271 0.000 1.046 100 A HN 0.835 nan 8.150 nan 0.000 0.496 101 S N 0.910 116.716 115.700 0.176 0.000 2.654 101 S HA 0.469 4.938 4.470 -0.001 0.000 0.283 101 S C -0.189 174.537 174.600 0.210 0.000 1.180 101 S CA -0.529 57.773 58.200 0.171 0.000 1.021 101 S CB 1.270 64.571 63.200 0.168 0.000 1.018 101 S HN 0.778 nan 8.310 nan 0.000 0.532 102 E N 0.871 121.176 120.200 0.176 0.000 2.222 102 E HA 0.600 4.949 4.350 -0.001 0.000 0.267 102 E C -1.518 175.205 176.600 0.205 0.000 0.884 102 E CA -0.624 55.852 56.400 0.127 0.000 0.764 102 E CB 1.017 30.750 29.700 0.055 0.000 1.169 102 E HN 0.517 nan 8.360 nan 0.000 0.413 103 F N 1.070 121.080 119.950 0.100 0.000 2.643 103 F HA 0.621 5.148 4.527 -0.000 0.000 0.314 103 F C -1.368 174.496 175.800 0.107 0.000 1.096 103 F CA -1.155 56.891 58.000 0.076 0.000 0.953 103 F CB 1.284 40.314 39.000 0.050 0.000 1.345 103 F HN 0.154 nan 8.300 nan 0.000 0.468 104 K N 1.721 122.271 120.400 0.250 0.000 2.376 104 K HA 0.451 4.770 4.320 -0.001 0.000 0.257 104 K C -0.790 175.972 176.600 0.270 0.000 0.939 104 K CA -0.608 55.772 56.287 0.155 0.000 0.809 104 K CB 1.804 34.344 32.500 0.067 0.000 1.121 104 K HN 0.975 nan 8.250 nan 0.000 0.425 105 T N 0.841 115.572 114.554 0.295 0.000 2.898 105 T HA 0.107 4.457 4.350 -0.001 0.000 0.301 105 T C 0.339 175.123 174.700 0.139 0.000 1.049 105 T CA -0.550 61.703 62.100 0.256 0.000 1.095 105 T CB 0.781 69.825 68.868 0.293 0.000 0.976 105 T HN 0.550 nan 8.240 nan 0.000 0.539 106 Q N 2.084 121.944 119.800 0.100 0.000 2.394 106 Q HA 0.188 4.527 4.340 -0.001 0.000 0.248 106 Q C -1.489 174.554 176.000 0.072 0.000 0.992 106 Q CA -1.920 53.922 55.803 0.064 0.000 0.888 106 Q CB 0.506 29.273 28.738 0.047 0.000 1.257 106 Q HN 0.536 nan 8.270 nan 0.000 0.462 107 P HA 0.002 nan 4.420 nan 0.000 0.255 107 P C -0.499 176.829 177.300 0.046 0.000 1.301 107 P CA 0.379 63.508 63.100 0.047 0.000 0.817 107 P CB 0.162 31.881 31.700 0.033 0.000 1.259 108 V N 0.000 119.946 119.914 0.053 0.000 2.409 108 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 108 V CA 0.000 62.329 62.300 0.048 0.000 1.235 108 V CB 0.000 31.849 31.823 0.044 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556