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 3aab_1_A DATA FIRST_RESID 14 DATA SEQUENCE ELSRGFYELV YPPVDMYEEG GYLVVVADLA GFNKEKIKAR VSGQNELIIE DATA SEQUENCE AEREITEPGV KYLTQRPKYV RKVIRLPYNV AKDAEISGKY ENGVLTIRIP DATA SEQUENCE IAGTSVFKFE 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.612 176.600 0.020 0.000 1.382 14 E CA 0.000 56.407 56.400 0.012 0.000 0.976 14 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 15 L N 2.241 123.467 121.223 0.005 0.000 2.559 15 L HA 0.461 4.816 4.340 0.026 0.000 0.282 15 L C 0.677 177.678 176.870 0.219 0.000 1.232 15 L CA 0.455 55.316 54.840 0.035 0.000 0.885 15 L CB 1.117 43.150 42.059 -0.042 0.000 1.131 15 L HN 0.415 nan 8.230 nan 0.000 0.498 16 S N 1.487 117.346 115.700 0.264 0.000 2.751 16 S HA 0.412 4.897 4.470 0.026 0.000 0.310 16 S C 1.052 175.855 174.600 0.338 0.000 1.128 16 S CA -0.779 57.566 58.200 0.243 0.000 0.931 16 S CB 1.560 64.845 63.200 0.141 0.000 1.177 16 S HN 0.629 nan 8.310 nan 0.000 0.530 17 R N 0.334 120.959 120.500 0.209 0.000 2.133 17 R HA -0.126 4.229 4.340 0.026 0.000 0.247 17 R C 2.171 178.596 176.300 0.208 0.000 1.151 17 R CA 1.694 57.907 56.100 0.187 0.000 0.971 17 R CB -1.041 29.322 30.300 0.105 0.000 0.866 17 R HN 0.753 nan 8.270 nan 0.000 0.447 18 G N 0.981 109.892 108.800 0.185 0.000 2.476 18 G HA2 -0.328 3.648 3.960 0.026 0.000 0.218 18 G HA3 -0.328 3.648 3.960 0.026 0.000 0.218 18 G C 1.233 176.232 174.900 0.165 0.000 1.164 18 G CA 0.828 46.021 45.100 0.156 0.000 0.768 18 G HN 0.368 nan 8.290 nan 0.000 0.560 19 F N 0.316 120.302 119.950 0.059 0.000 2.113 19 F HA 0.025 4.569 4.527 0.029 0.000 0.297 19 F C 2.485 178.248 175.800 -0.062 0.000 1.103 19 F CA 1.106 59.086 58.000 -0.033 0.000 1.248 19 F CB -0.291 38.640 39.000 -0.114 0.000 0.999 19 F HN 0.163 nan 8.300 nan 0.000 0.475 20 Y N 1.085 121.283 120.300 -0.169 0.000 2.274 20 Y HA -0.157 4.409 4.550 0.026 0.000 0.290 20 Y C 2.364 178.165 175.900 -0.166 0.000 1.145 20 Y CA 1.852 59.780 58.100 -0.287 0.000 1.203 20 Y CB -0.682 37.725 38.460 -0.089 0.000 0.984 20 Y HN 0.209 nan 8.280 nan 0.000 0.533 21 E N -0.605 119.633 120.200 0.062 0.000 2.338 21 E HA -0.165 4.200 4.350 0.026 0.000 0.197 21 E C 1.719 178.306 176.600 -0.021 0.000 1.007 21 E CA 0.484 56.919 56.400 0.059 0.000 0.849 21 E CB -0.142 29.621 29.700 0.105 0.000 0.774 21 E HN 0.305 nan 8.360 nan 0.000 0.506 22 L N -0.024 121.133 121.223 -0.109 0.000 2.179 22 L HA -0.076 4.280 4.340 0.026 0.000 0.208 22 L C 2.046 178.816 176.870 -0.166 0.000 1.096 22 L CA 1.082 55.845 54.840 -0.127 0.000 0.779 22 L CB 0.349 42.329 42.059 -0.131 0.000 0.922 22 L HN 0.101 nan 8.230 nan 0.000 0.443 23 V N -5.392 114.372 119.914 -0.251 0.000 3.604 23 V HA 0.192 4.328 4.120 0.026 0.000 0.277 23 V C 0.576 176.640 176.094 -0.050 0.000 1.399 23 V CA -0.564 61.619 62.300 -0.195 0.000 1.034 23 V CB -0.851 30.776 31.823 -0.325 0.000 0.824 23 V HN 0.099 nan 8.190 nan 0.000 0.439 24 Y N 4.183 124.406 120.300 -0.129 0.000 2.309 24 Y HA 0.687 5.252 4.550 0.026 0.000 0.327 24 Y C -2.300 173.547 175.900 -0.088 0.000 1.172 24 Y CA -2.651 55.420 58.100 -0.048 0.000 1.280 24 Y CB 1.403 39.885 38.460 0.037 0.000 1.234 24 Y HN 0.165 nan 8.280 nan 0.000 0.512 25 P HA 0.264 nan 4.420 nan 0.000 0.282 25 P C -2.909 174.164 177.300 -0.378 0.000 1.259 25 P CA -2.167 60.384 63.100 -0.914 0.000 0.826 25 P CB 1.169 32.375 31.700 -0.824 0.000 1.064 26 P HA 0.125 nan 4.420 nan 0.000 0.271 26 P C -0.672 176.557 177.300 -0.118 0.000 1.216 26 P CA 0.100 63.135 63.100 -0.109 0.000 0.776 26 P CB 0.624 32.310 31.700 -0.024 0.000 0.881 27 V N 3.131 122.997 119.914 -0.079 0.000 2.709 27 V HA 0.280 4.416 4.120 0.026 0.000 0.308 27 V C -0.310 175.772 176.094 -0.019 0.000 1.062 27 V CA -0.513 61.747 62.300 -0.065 0.000 0.901 27 V CB 2.160 33.931 31.823 -0.088 0.000 1.003 27 V HN 0.454 nan 8.190 nan 0.000 0.425 28 D N 3.877 124.286 120.400 0.015 0.000 2.163 28 D HA 0.626 5.282 4.640 0.026 0.000 0.248 28 D C -0.419 175.920 176.300 0.064 0.000 1.035 28 D CA -0.132 53.916 54.000 0.080 0.000 0.872 28 D CB 1.978 42.876 40.800 0.163 0.000 1.183 28 D HN 0.460 nan 8.370 nan 0.000 0.445 29 M N 2.897 122.546 119.600 0.082 0.000 2.267 29 M HA 0.419 4.915 4.480 0.026 0.000 0.289 29 M C -1.991 174.360 176.300 0.086 0.000 1.043 29 M CA -0.665 54.617 55.300 -0.030 0.000 0.928 29 M CB 1.432 33.989 32.600 -0.071 0.000 1.613 29 M HN 0.474 nan 8.290 nan 0.000 0.450 30 Y N 0.498 120.793 120.300 -0.009 0.000 2.638 30 Y HA 0.657 5.224 4.550 0.028 0.000 0.335 30 Y C -1.560 174.362 175.900 0.037 0.000 1.155 30 Y CA -1.233 56.871 58.100 0.006 0.000 1.046 30 Y CB 1.039 39.505 38.460 0.009 0.000 1.303 30 Y HN 0.667 nan 8.280 nan 0.000 0.460 31 E N 1.414 121.743 120.200 0.216 0.000 2.133 31 E HA 0.417 4.783 4.350 0.026 0.000 0.274 31 E C -1.493 175.246 176.600 0.231 0.000 0.930 31 E CA -0.530 55.972 56.400 0.171 0.000 0.770 31 E CB 1.275 31.076 29.700 0.169 0.000 1.104 31 E HN 0.738 nan 8.360 nan 0.000 0.403 32 E N 2.944 123.278 120.200 0.224 0.000 2.304 32 E HA 0.394 4.760 4.350 0.026 0.000 0.277 32 E C -0.212 176.515 176.600 0.211 0.000 0.898 32 E CA -0.274 56.267 56.400 0.234 0.000 0.764 32 E CB 1.203 31.111 29.700 0.347 0.000 1.216 32 E HN 0.692 nan 8.360 nan 0.000 0.419 33 G N 2.780 111.671 108.800 0.151 0.000 2.341 33 G HA2 -0.171 3.805 3.960 0.026 0.000 0.292 33 G HA3 -0.171 3.805 3.960 0.026 0.000 0.292 33 G C 0.924 175.878 174.900 0.090 0.000 1.021 33 G CA 0.795 45.978 45.100 0.139 0.000 0.905 33 G HN 1.702 nan 8.290 nan 0.000 0.508 34 G N -2.780 106.015 108.800 -0.009 0.000 2.143 34 G HA2 -0.191 3.784 3.960 0.026 0.000 0.249 34 G HA3 -0.191 3.784 3.960 0.026 0.000 0.249 34 G C 0.103 174.760 174.900 -0.405 0.000 0.981 34 G CA 0.794 45.771 45.100 -0.205 0.000 0.665 34 G HN 1.413 nan 8.290 nan 0.000 0.528 35 Y N -1.617 118.688 120.300 0.008 0.000 2.512 35 Y HA 0.670 5.235 4.550 0.025 0.000 0.348 35 Y C 0.054 175.951 175.900 -0.005 0.000 0.990 35 Y CA -1.295 56.801 58.100 -0.007 0.000 1.033 35 Y CB 1.836 40.283 38.460 -0.022 0.000 1.259 35 Y HN 0.167 nan 8.280 nan 0.000 0.461 36 L N 3.536 124.855 121.223 0.160 0.000 2.265 36 L HA 0.667 5.022 4.340 0.026 0.000 0.288 36 L C -1.121 175.715 176.870 -0.056 0.000 1.058 36 L CA -0.385 54.491 54.840 0.061 0.000 0.809 36 L CB 0.548 42.675 42.059 0.114 0.000 1.179 36 L HN 0.438 nan 8.230 nan 0.000 0.429 37 V N 5.849 125.598 119.914 -0.275 0.000 2.555 37 V HA 0.597 4.733 4.120 0.026 0.000 0.302 37 V C -0.515 175.304 176.094 -0.458 0.000 1.038 37 V CA -0.683 61.367 62.300 -0.418 0.000 0.887 37 V CB 1.973 33.382 31.823 -0.691 0.000 0.991 37 V HN 0.499 nan 8.190 nan 0.000 0.434 38 V N 5.118 124.868 119.914 -0.273 0.000 2.483 38 V HA 0.554 4.690 4.120 0.026 0.000 0.297 38 V C -0.573 175.443 176.094 -0.130 0.000 1.027 38 V CA -0.536 61.650 62.300 -0.190 0.000 0.855 38 V CB 2.063 33.803 31.823 -0.138 0.000 0.995 38 V HN 0.607 nan 8.190 nan 0.000 0.424 39 V N 3.633 123.500 119.914 -0.078 0.000 2.531 39 V HA 0.890 5.026 4.120 0.026 0.000 0.301 39 V C 0.065 176.140 176.094 -0.033 0.000 1.034 39 V CA -0.493 61.792 62.300 -0.024 0.000 0.865 39 V CB 1.755 33.611 31.823 0.054 0.000 0.995 39 V HN 0.997 nan 8.190 nan 0.000 0.424 40 A N 2.829 125.622 122.820 -0.045 0.000 2.359 40 A HA 0.701 5.037 4.320 0.026 0.000 0.303 40 A C -0.865 176.677 177.584 -0.070 0.000 1.066 40 A CA -0.625 51.356 52.037 -0.093 0.000 0.730 40 A CB 0.967 19.881 19.000 -0.143 0.000 1.211 40 A HN 0.709 nan 8.150 nan 0.000 0.439 41 D N 2.151 122.489 120.400 -0.102 0.000 2.359 41 D HA 0.329 4.985 4.640 0.026 0.000 0.250 41 D C -0.730 175.489 176.300 -0.135 0.000 1.264 41 D CA 0.596 54.567 54.000 -0.049 0.000 0.911 41 D CB 1.093 41.890 40.800 -0.005 0.000 1.056 41 D HN 0.294 nan 8.370 nan 0.000 0.499 42 L N 2.878 124.141 121.223 0.066 0.000 2.551 42 L HA 0.389 4.745 4.340 0.026 0.000 0.248 42 L C -0.282 176.896 176.870 0.513 0.000 1.509 42 L CA -0.529 54.405 54.840 0.156 0.000 0.842 42 L CB 0.697 42.731 42.059 -0.042 0.000 1.087 42 L HN 0.243 nan 8.230 nan 0.000 0.512 43 A N 0.893 124.017 122.820 0.506 0.000 2.407 43 A HA 0.552 4.888 4.320 0.026 0.000 0.248 43 A C 1.289 179.123 177.584 0.418 0.000 1.082 43 A CA 0.470 52.740 52.037 0.387 0.000 0.785 43 A CB -0.063 19.079 19.000 0.237 0.000 1.020 43 A HN 1.598 nan 8.150 nan 0.000 0.489 44 G N -0.040 108.929 108.800 0.281 0.000 2.212 44 G HA2 -0.177 3.798 3.960 0.026 0.000 0.255 44 G HA3 -0.177 3.798 3.960 0.026 0.000 0.255 44 G C -0.349 174.481 174.900 -0.116 0.000 1.062 44 G CA 0.385 45.520 45.100 0.059 0.000 0.815 44 G HN 0.665 nan 8.290 nan 0.000 0.497 45 F N -0.546 119.534 119.950 0.218 0.000 2.579 45 F HA 0.589 5.134 4.527 0.029 0.000 0.324 45 F C 0.368 176.244 175.800 0.126 0.000 1.058 45 F CA -1.347 56.722 58.000 0.115 0.000 0.944 45 F CB 1.568 40.570 39.000 0.004 0.000 1.245 45 F HN 0.044 nan 8.300 nan 0.000 0.477 46 N N 2.030 120.871 118.700 0.234 0.000 2.458 46 N HA 0.046 4.801 4.740 0.026 0.000 0.270 46 N C 0.786 176.349 175.510 0.089 0.000 1.102 46 N CA -0.108 53.034 53.050 0.153 0.000 0.967 46 N CB 1.035 39.583 38.487 0.102 0.000 1.078 46 N HN 0.743 nan 8.380 nan 0.000 0.471 47 K N 2.915 123.368 120.400 0.088 0.000 2.147 47 K HA -0.109 4.226 4.320 0.026 0.000 0.205 47 K C 0.444 177.029 176.600 -0.025 0.000 1.049 47 K CA 1.324 57.602 56.287 -0.015 0.000 0.936 47 K CB -0.026 32.541 32.500 0.112 0.000 0.722 47 K HN 0.575 nan 8.250 nan 0.000 0.446 48 E N 0.895 121.105 120.200 0.017 0.000 2.516 48 E HA -0.039 4.326 4.350 0.026 0.000 0.199 48 E C 0.878 177.482 176.600 0.007 0.000 1.069 48 E CA 0.503 56.909 56.400 0.010 0.000 0.876 48 E CB 0.180 29.894 29.700 0.022 0.000 0.843 48 E HN 0.410 nan 8.360 nan 0.000 0.530 49 K N 0.243 120.649 120.400 0.010 0.000 2.374 49 K HA 0.221 4.557 4.320 0.026 0.000 0.202 49 K C 0.359 176.942 176.600 -0.029 0.000 1.040 49 K CA -0.042 56.260 56.287 0.025 0.000 1.085 49 K CB 0.948 33.502 32.500 0.091 0.000 0.873 49 K HN 0.042 nan 8.250 nan 0.000 0.539 50 I N 2.260 122.767 120.570 -0.105 0.000 2.395 50 I HA 0.113 4.298 4.170 0.026 0.000 0.289 50 I C -0.217 175.816 176.117 -0.141 0.000 1.023 50 I CA -0.174 61.007 61.300 -0.198 0.000 1.350 50 I CB 0.857 38.656 38.000 -0.335 0.000 1.409 50 I HN -0.111 nan 8.210 nan 0.000 0.507 51 K N 4.745 125.062 120.400 -0.138 0.000 2.426 51 K HA 0.848 5.184 4.320 0.026 0.000 0.251 51 K C -1.198 175.335 176.600 -0.112 0.000 0.941 51 K CA -0.705 55.524 56.287 -0.097 0.000 0.808 51 K CB 2.653 35.118 32.500 -0.058 0.000 1.265 51 K HN 0.689 nan 8.250 nan 0.000 0.432 52 A N 2.396 125.162 122.820 -0.090 0.000 2.449 52 A HA 0.777 5.112 4.320 0.026 0.000 0.302 52 A C -1.127 176.418 177.584 -0.064 0.000 1.048 52 A CA -0.790 51.195 52.037 -0.087 0.000 0.708 52 A CB 1.294 20.238 19.000 -0.092 0.000 1.274 52 A HN 0.733 nan 8.150 nan 0.000 0.410 53 R N 0.440 120.903 120.500 -0.061 0.000 2.707 53 R HA 0.590 4.945 4.340 0.026 0.000 0.272 53 R C -1.598 174.669 176.300 -0.055 0.000 1.011 53 R CA -0.858 55.212 56.100 -0.049 0.000 0.893 53 R CB 2.399 32.677 30.300 -0.036 0.000 1.233 53 R HN 0.463 nan 8.270 nan 0.000 0.464 54 V N 1.241 121.122 119.914 -0.055 0.000 2.439 54 V HA 0.332 4.468 4.120 0.026 0.000 0.282 54 V C 0.001 176.058 176.094 -0.060 0.000 1.039 54 V CA -0.400 61.859 62.300 -0.068 0.000 0.913 54 V CB 1.487 33.262 31.823 -0.080 0.000 0.983 54 V HN 0.721 nan 8.190 nan 0.000 0.460 55 S N 3.543 119.206 115.700 -0.061 0.000 2.478 55 S HA 0.608 5.094 4.470 0.026 0.000 0.312 55 S C 0.860 175.434 174.600 -0.043 0.000 1.094 55 S CA 0.327 58.505 58.200 -0.038 0.000 1.081 55 S CB 0.903 64.091 63.200 -0.020 0.000 1.007 55 S HN 1.889 nan 8.310 nan 0.000 0.475 56 G N 3.762 112.555 108.800 -0.013 0.000 2.225 56 G HA2 -0.306 3.670 3.960 0.026 0.000 0.267 56 G HA3 -0.306 3.670 3.960 0.026 0.000 0.267 56 G C 0.528 175.263 174.900 -0.275 0.000 1.024 56 G CA 0.923 46.041 45.100 0.032 0.000 0.784 56 G HN 1.052 nan 8.290 nan 0.000 0.507 57 Q N -2.822 116.805 119.800 -0.288 0.000 2.223 57 Q HA -0.345 4.011 4.340 0.026 0.000 0.150 57 Q C 1.412 177.164 176.000 -0.413 0.000 0.715 57 Q CA 2.118 57.664 55.803 -0.428 0.000 1.376 57 Q CB -1.314 27.000 28.738 -0.707 0.000 1.373 57 Q HN 1.145 nan 8.270 nan 0.000 0.940 58 N N -0.151 118.320 118.700 -0.383 0.000 2.194 58 N HA 0.140 4.896 4.740 0.026 0.000 0.231 58 N C -0.742 174.684 175.510 -0.139 0.000 1.247 58 N CA 0.059 52.957 53.050 -0.252 0.000 0.884 58 N CB 0.682 39.019 38.487 -0.251 0.000 1.146 58 N HN 0.202 nan 8.380 nan 0.000 0.516 59 E N 0.680 120.811 120.200 -0.114 0.000 2.199 59 E HA 0.301 4.667 4.350 0.026 0.000 0.265 59 E C -1.456 175.095 176.600 -0.083 0.000 0.882 59 E CA -0.953 55.398 56.400 -0.081 0.000 0.759 59 E CB 2.432 32.102 29.700 -0.049 0.000 1.148 59 E HN 0.062 nan 8.360 nan 0.000 0.412 60 L N 4.759 125.931 121.223 -0.085 0.000 2.264 60 L HA 0.446 4.801 4.340 0.026 0.000 0.289 60 L C -1.160 175.660 176.870 -0.084 0.000 1.044 60 L CA -0.142 54.648 54.840 -0.084 0.000 0.807 60 L CB 0.640 42.644 42.059 -0.091 0.000 1.192 60 L HN 0.504 nan 8.230 nan 0.000 0.425 61 I N 6.521 127.044 120.570 -0.078 0.000 2.321 61 I HA 0.354 4.539 4.170 0.026 0.000 0.291 61 I C -0.397 175.658 176.117 -0.103 0.000 0.998 61 I CA -0.276 60.975 61.300 -0.082 0.000 1.227 61 I CB 1.199 39.164 38.000 -0.059 0.000 1.368 61 I HN 0.495 nan 8.210 nan 0.000 0.466 62 I N 6.443 126.932 120.570 -0.135 0.000 2.362 62 I HA 0.368 4.554 4.170 0.026 0.000 0.289 62 I C -0.210 175.777 176.117 -0.218 0.000 0.994 62 I CA -0.303 60.892 61.300 -0.175 0.000 1.158 62 I CB 1.500 39.381 38.000 -0.197 0.000 1.315 62 I HN 0.619 nan 8.210 nan 0.000 0.451 63 E N 5.538 125.607 120.200 -0.217 0.000 2.275 63 E HA 0.808 5.174 4.350 0.026 0.000 0.270 63 E C -1.741 174.710 176.600 -0.248 0.000 0.882 63 E CA -0.675 55.583 56.400 -0.236 0.000 0.758 63 E CB 2.414 32.057 29.700 -0.094 0.000 1.195 63 E HN 0.721 nan 8.360 nan 0.000 0.419 64 A N 3.657 126.286 122.820 -0.319 0.000 2.594 64 A HA 0.615 4.951 4.320 0.026 0.000 0.295 64 A C -1.423 176.187 177.584 0.044 0.000 1.071 64 A CA -0.685 51.207 52.037 -0.243 0.000 0.685 64 A CB 1.945 20.521 19.000 -0.706 0.000 1.285 64 A HN 0.656 nan 8.150 nan 0.000 0.405 65 E N 0.300 120.682 120.200 0.304 0.000 2.367 65 E HA 0.766 5.131 4.350 0.026 0.000 0.273 65 E C -0.725 176.118 176.600 0.405 0.000 0.903 65 E CA -0.704 55.958 56.400 0.437 0.000 0.764 65 E CB 1.684 31.587 29.700 0.339 0.000 1.252 65 E HN 0.810 nan 8.360 nan 0.000 0.446 66 R N 0.096 120.753 120.500 0.262 0.000 2.680 66 R HA 0.638 4.994 4.340 0.026 0.000 0.269 66 R C -1.150 175.156 176.300 0.010 0.000 1.026 66 R CA -0.865 55.262 56.100 0.044 0.000 0.889 66 R CB 0.689 30.829 30.300 -0.267 0.000 1.241 66 R HN 0.431 nan 8.270 nan 0.000 0.463 67 E N 2.727 122.918 120.200 -0.016 0.000 2.283 67 E HA 0.516 4.882 4.350 0.026 0.000 0.278 67 E C -0.456 176.115 176.600 -0.048 0.000 1.027 67 E CA -0.576 55.813 56.400 -0.018 0.000 0.843 67 E CB 0.904 30.598 29.700 -0.011 0.000 1.062 67 E HN 0.478 nan 8.360 nan 0.000 0.401 68 I N 2.314 122.862 120.570 -0.038 0.000 2.468 68 I HA 0.348 4.534 4.170 0.026 0.000 0.285 68 I C -0.197 175.899 176.117 -0.034 0.000 1.039 68 I CA -0.755 60.515 61.300 -0.050 0.000 1.074 68 I CB 2.482 40.447 38.000 -0.058 0.000 1.228 68 I HN 0.641 nan 8.210 nan 0.000 0.436 69 T N 1.039 115.572 114.554 -0.035 0.000 2.842 69 T HA 0.631 4.996 4.350 0.026 0.000 0.308 69 T C -0.362 174.321 174.700 -0.029 0.000 1.041 69 T CA -0.605 61.479 62.100 -0.028 0.000 0.964 69 T CB 1.295 70.149 68.868 -0.023 0.000 0.972 69 T HN 0.636 nan 8.240 nan 0.000 0.460 70 E N 2.675 122.857 120.200 -0.030 0.000 2.109 70 E HA 0.744 5.110 4.350 0.026 0.000 0.278 70 E C -0.643 175.938 176.600 -0.031 0.000 0.954 70 E CA -1.204 55.178 56.400 -0.031 0.000 0.779 70 E CB 0.101 29.780 29.700 -0.035 0.000 1.093 70 E HN 0.886 nan 8.360 nan 0.000 0.401 71 P HA 0.150 nan 4.420 nan 0.000 0.198 71 P C 1.456 178.737 177.300 -0.033 0.000 1.043 71 P CA 1.865 64.951 63.100 -0.024 0.000 0.892 71 P CB -0.565 31.125 31.700 -0.016 0.000 0.701 72 G N -1.299 107.483 108.800 -0.030 0.000 2.611 72 G HA2 0.265 4.241 3.960 0.026 0.000 0.147 72 G HA3 0.265 4.241 3.960 0.026 0.000 0.147 72 G C 0.566 175.418 174.900 -0.081 0.000 1.798 72 G CA 0.767 45.842 45.100 -0.040 0.000 0.973 72 G HN 0.506 nan 8.290 nan 0.000 0.416 73 V N 0.411 120.255 119.914 -0.117 0.000 2.732 73 V HA 0.572 4.707 4.120 0.026 0.000 0.297 73 V C 0.665 176.529 176.094 -0.383 0.000 1.060 73 V CA 0.138 62.282 62.300 -0.259 0.000 1.038 73 V CB 0.891 32.522 31.823 -0.321 0.000 1.003 73 V HN 0.874 nan 8.190 nan 0.000 0.481 74 K N 2.441 122.570 120.400 -0.452 0.000 2.483 74 K HA 0.522 4.857 4.320 0.026 0.000 0.256 74 K C -0.480 175.869 176.600 -0.419 0.000 0.961 74 K CA -0.535 55.550 56.287 -0.338 0.000 0.873 74 K CB 0.580 32.985 32.500 -0.158 0.000 1.107 74 K HN 0.665 nan 8.250 nan 0.000 0.432 75 Y N 0.811 121.107 120.300 -0.007 0.000 2.479 75 Y HA 0.353 4.919 4.550 0.026 0.000 0.283 75 Y C 0.662 176.560 175.900 -0.004 0.000 1.109 75 Y CA 0.025 58.122 58.100 -0.005 0.000 1.239 75 Y CB 0.675 39.131 38.460 -0.006 0.000 1.108 75 Y HN 0.451 nan 8.280 nan 0.000 0.548 76 L N 0.428 121.724 121.223 0.122 0.000 2.431 76 L HA 0.508 4.864 4.340 0.026 0.000 0.266 76 L C -0.823 176.056 176.870 0.015 0.000 0.978 76 L CA -0.652 54.225 54.840 0.062 0.000 0.822 76 L CB 2.354 44.446 42.059 0.055 0.000 1.310 76 L HN -0.051 nan 8.230 nan 0.000 0.409 77 T N -1.426 113.134 114.554 0.009 0.000 3.135 77 T HA 0.377 4.743 4.350 0.026 0.000 0.357 77 T C -0.127 174.573 174.700 0.000 0.000 1.112 77 T CA -0.635 61.461 62.100 -0.008 0.000 1.290 77 T CB 1.141 70.009 68.868 0.000 0.000 1.018 77 T HN 0.662 nan 8.240 nan 0.000 0.527 78 Q N 0.737 120.492 119.800 -0.075 0.000 2.322 78 Q HA 0.227 4.582 4.340 0.026 0.000 0.250 78 Q C 0.480 176.325 176.000 -0.259 0.000 0.853 78 Q CA -0.276 55.438 55.803 -0.148 0.000 0.951 78 Q CB 0.953 29.458 28.738 -0.387 0.000 1.114 78 Q HN 0.530 nan 8.270 nan 0.000 0.523 79 R N 2.735 123.098 120.500 -0.230 0.000 2.421 79 R HA 0.135 4.491 4.340 0.026 0.000 0.305 79 R C -2.422 173.806 176.300 -0.120 0.000 1.039 79 R CA -1.458 54.496 56.100 -0.244 0.000 1.003 79 R CB -0.152 30.029 30.300 -0.198 0.000 0.959 79 R HN -0.023 nan 8.270 nan 0.000 0.427 80 P HA -0.014 nan 4.420 nan 0.000 0.267 80 P C -0.236 177.126 177.300 0.105 0.000 1.200 80 P CA 0.090 63.228 63.100 0.064 0.000 0.772 80 P CB 0.753 32.536 31.700 0.138 0.000 0.855 81 K N 0.862 121.352 120.400 0.151 0.000 2.313 81 K HA 0.072 4.408 4.320 0.026 0.000 0.197 81 K C -0.024 176.775 176.600 0.332 0.000 1.061 81 K CA 0.587 56.975 56.287 0.169 0.000 0.980 81 K CB 0.232 32.804 32.500 0.119 0.000 0.888 81 K HN 0.420 nan 8.250 nan 0.000 0.502 82 Y N 1.089 121.492 120.300 0.171 0.000 2.338 82 Y HA 0.363 4.923 4.550 0.018 0.000 0.333 82 Y C -1.313 174.664 175.900 0.129 0.000 0.968 82 Y CA -1.363 56.828 58.100 0.151 0.000 1.123 82 Y CB 1.264 39.775 38.460 0.085 0.000 1.165 82 Y HN -0.362 nan 8.280 nan 0.000 0.452 83 V N 7.680 127.268 119.914 -0.542 0.000 2.459 83 V HA 0.568 4.704 4.120 0.026 0.000 0.295 83 V C -0.588 175.016 176.094 -0.816 0.000 1.029 83 V CA -0.822 61.173 62.300 -0.508 0.000 0.874 83 V CB 1.646 33.260 31.823 -0.348 0.000 0.985 83 V HN 0.722 nan 8.190 nan 0.000 0.438 84 R N 3.576 123.733 120.500 -0.571 0.000 2.576 84 R HA 0.424 4.780 4.340 0.026 0.000 0.283 84 R C -0.840 175.339 176.300 -0.202 0.000 1.493 84 R CA -0.701 55.178 56.100 -0.369 0.000 1.170 84 R CB 0.856 31.009 30.300 -0.245 0.000 1.189 84 R HN 0.653 nan 8.270 nan 0.000 0.542 85 K N 2.700 122.984 120.400 -0.193 0.000 2.211 85 K HA 0.327 4.663 4.320 0.026 0.000 0.275 85 K C -1.137 175.394 176.600 -0.116 0.000 1.024 85 K CA -0.449 55.750 56.287 -0.147 0.000 0.887 85 K CB 1.604 34.001 32.500 -0.171 0.000 1.084 85 K HN 0.201 nan 8.250 nan 0.000 0.463 86 V N 6.574 126.436 119.914 -0.087 0.000 2.398 86 V HA 0.452 4.588 4.120 0.026 0.000 0.286 86 V C -0.270 175.781 176.094 -0.072 0.000 1.026 86 V CA -0.702 61.555 62.300 -0.071 0.000 0.868 86 V CB 1.091 32.885 31.823 -0.048 0.000 0.982 86 V HN 0.686 nan 8.190 nan 0.000 0.443 87 I N 4.712 125.235 120.570 -0.077 0.000 2.382 87 I HA 0.483 4.668 4.170 0.026 0.000 0.286 87 I C 0.104 176.173 176.117 -0.080 0.000 1.002 87 I CA -0.693 60.559 61.300 -0.080 0.000 1.135 87 I CB 1.740 39.684 38.000 -0.093 0.000 1.288 87 I HN 0.507 nan 8.210 nan 0.000 0.448 88 R N 6.677 127.134 120.500 -0.072 0.000 2.347 88 R HA 0.434 4.789 4.340 0.026 0.000 0.304 88 R C -1.130 175.104 176.300 -0.110 0.000 1.072 88 R CA 0.075 56.130 56.100 -0.076 0.000 0.980 88 R CB 0.315 30.582 30.300 -0.055 0.000 0.986 88 R HN 0.577 nan 8.270 nan 0.000 0.448 89 L N 7.355 128.498 121.223 -0.134 0.000 2.399 89 L HA 0.383 4.738 4.340 0.026 0.000 0.266 89 L C -1.127 175.579 176.870 -0.272 0.000 1.114 89 L CA -2.125 52.594 54.840 -0.201 0.000 0.804 89 L CB 1.379 43.330 42.059 -0.180 0.000 1.146 89 L HN 0.657 nan 8.230 nan 0.000 0.451 90 P HA -0.053 nan 4.420 nan 0.000 0.226 90 P C -0.843 176.102 177.300 -0.593 0.000 1.153 90 P CA 1.281 64.037 63.100 -0.575 0.000 0.777 90 P CB 0.082 31.320 31.700 -0.770 0.000 0.794 91 Y N -3.460 116.798 120.300 -0.069 0.000 2.840 91 Y HA 0.550 5.115 4.550 0.025 0.000 0.324 91 Y C -0.117 175.687 175.900 -0.160 0.000 1.378 91 Y CA -1.810 56.233 58.100 -0.095 0.000 1.077 91 Y CB -0.138 38.273 38.460 -0.081 0.000 1.361 91 Y HN -0.418 nan 8.280 nan 0.000 0.459 92 N N 0.203 118.907 118.700 0.007 0.000 2.524 92 N HA 0.460 5.216 4.740 0.026 0.000 0.283 92 N C -1.240 174.193 175.510 -0.128 0.000 1.142 92 N CA -0.478 52.450 53.050 -0.204 0.000 0.984 92 N CB 1.833 40.091 38.487 -0.382 0.000 1.155 92 N HN 0.467 nan 8.380 nan 0.000 0.467 93 V N 1.318 121.136 119.914 -0.160 0.000 2.398 93 V HA 0.536 4.671 4.120 0.026 0.000 0.286 93 V C 0.524 176.541 176.094 -0.128 0.000 1.026 93 V CA -1.123 61.112 62.300 -0.108 0.000 0.868 93 V CB 1.024 32.800 31.823 -0.078 0.000 0.982 93 V HN 0.778 nan 8.190 nan 0.000 0.443 94 A N 3.975 126.734 122.820 -0.101 0.000 2.425 94 A HA 0.252 4.588 4.320 0.026 0.000 0.242 94 A C 1.419 178.969 177.584 -0.058 0.000 1.077 94 A CA -0.019 51.970 52.037 -0.079 0.000 0.781 94 A CB 0.100 19.064 19.000 -0.059 0.000 1.020 94 A HN 0.955 nan 8.150 nan 0.000 0.494 95 K N 0.504 120.878 120.400 -0.043 0.000 2.152 95 K HA -0.190 4.146 4.320 0.026 0.000 0.206 95 K C 1.124 177.710 176.600 -0.023 0.000 1.048 95 K CA 1.963 58.232 56.287 -0.030 0.000 0.933 95 K CB -0.164 32.327 32.500 -0.016 0.000 0.721 95 K HN 0.885 nan 8.250 nan 0.000 0.447 96 D N -0.263 120.125 120.400 -0.021 0.000 2.427 96 D HA 0.367 5.023 4.640 0.026 0.000 0.224 96 D C 0.035 176.325 176.300 -0.018 0.000 1.157 96 D CA 0.264 54.255 54.000 -0.016 0.000 0.828 96 D CB 0.150 40.944 40.800 -0.010 0.000 0.974 96 D HN 0.440 nan 8.370 nan 0.000 0.498 97 A N 0.375 123.181 122.820 -0.024 0.000 2.511 97 A HA 0.435 4.771 4.320 0.026 0.000 0.242 97 A C 0.315 177.894 177.584 -0.009 0.000 1.069 97 A CA -0.053 51.971 52.037 -0.022 0.000 0.763 97 A CB 0.113 19.096 19.000 -0.029 0.000 1.001 97 A HN 0.438 nan 8.150 nan 0.000 0.498 98 E N 2.027 122.228 120.200 0.001 0.000 1.861 98 E HA 0.286 4.651 4.350 0.026 0.000 0.263 98 E C -0.831 175.788 176.600 0.032 0.000 1.137 98 E CA 0.145 56.554 56.400 0.015 0.000 0.944 98 E CB 0.253 29.967 29.700 0.023 0.000 1.092 98 E HN 0.565 nan 8.360 nan 0.000 0.420 99 I N 2.219 122.798 120.570 0.015 0.000 2.385 99 I HA 0.164 4.350 4.170 0.026 0.000 0.294 99 I C 0.514 176.633 176.117 0.003 0.000 0.988 99 I CA -0.295 61.014 61.300 0.014 0.000 1.265 99 I CB 1.324 39.319 38.000 -0.008 0.000 1.388 99 I HN 0.350 nan 8.210 nan 0.000 0.480 100 S N 3.641 119.339 115.700 -0.005 0.000 2.632 100 S HA 0.959 5.445 4.470 0.026 0.000 0.289 100 S C -0.529 174.046 174.600 -0.042 0.000 1.115 100 S CA -0.763 57.424 58.200 -0.022 0.000 0.889 100 S CB 2.263 65.449 63.200 -0.023 0.000 1.116 100 S HN 0.879 nan 8.310 nan 0.000 0.486 101 G N 0.290 109.068 108.800 -0.036 0.000 2.718 101 G HA2 0.686 4.661 3.960 0.026 0.000 0.295 101 G HA3 0.686 4.661 3.960 0.026 0.000 0.295 101 G C -1.811 173.082 174.900 -0.011 0.000 1.421 101 G CA -1.100 43.980 45.100 -0.034 0.000 0.902 101 G HN 0.942 nan 8.290 nan 0.000 0.501 102 K N -0.734 119.671 120.400 0.008 0.000 2.482 102 K HA 0.729 5.065 4.320 0.026 0.000 0.257 102 K C -2.115 174.566 176.600 0.135 0.000 0.969 102 K CA -1.203 55.113 56.287 0.049 0.000 0.842 102 K CB 2.863 35.373 32.500 0.017 0.000 1.359 102 K HN 0.413 nan 8.250 nan 0.000 0.441 103 Y N 0.876 121.165 120.300 -0.017 0.000 2.333 103 Y HA 0.373 4.940 4.550 0.029 0.000 0.324 103 Y C -1.694 174.209 175.900 0.004 0.000 1.033 103 Y CA -0.723 57.373 58.100 -0.006 0.000 1.224 103 Y CB 1.799 40.261 38.460 0.003 0.000 1.120 103 Y HN 0.818 nan 8.280 nan 0.000 0.457 104 E N 4.068 124.124 120.200 -0.240 0.000 2.278 104 E HA 0.230 4.596 4.350 0.026 0.000 0.272 104 E C -0.623 175.829 176.600 -0.246 0.000 0.890 104 E CA -0.906 55.358 56.400 -0.227 0.000 0.770 104 E CB 1.417 31.062 29.700 -0.092 0.000 1.212 104 E HN 0.591 nan 8.360 nan 0.000 0.415 105 N N 2.214 120.769 118.700 -0.242 0.000 2.721 105 N HA -0.258 4.497 4.740 0.026 0.000 0.249 105 N C 0.548 175.954 175.510 -0.172 0.000 1.072 105 N CA 1.788 54.740 53.050 -0.163 0.000 0.710 105 N CB -1.097 37.338 38.487 -0.087 0.000 0.993 105 N HN 0.964 nan 8.380 nan 0.000 0.547 106 G N -2.975 105.615 108.800 -0.350 0.000 2.179 106 G HA2 -0.284 3.692 3.960 0.026 0.000 0.260 106 G HA3 -0.284 3.692 3.960 0.026 0.000 0.260 106 G C 0.027 174.930 174.900 0.005 0.000 0.977 106 G CA 0.375 45.366 45.100 -0.181 0.000 0.641 106 G HN 0.821 nan 8.290 nan 0.000 0.533 107 V N 1.399 121.269 119.914 -0.073 0.000 2.383 107 V HA 0.646 4.782 4.120 0.026 0.000 0.275 107 V C 0.352 176.548 176.094 0.171 0.000 1.036 107 V CA -0.635 61.698 62.300 0.055 0.000 0.889 107 V CB 1.580 33.409 31.823 0.011 0.000 0.985 107 V HN 0.443 nan 8.190 nan 0.000 0.459 108 L N 5.654 126.993 121.223 0.194 0.000 2.264 108 L HA 0.613 4.969 4.340 0.026 0.000 0.289 108 L C 0.188 177.080 176.870 0.036 0.000 1.044 108 L CA 0.735 55.670 54.840 0.157 0.000 0.807 108 L CB 1.476 43.554 42.059 0.031 0.000 1.192 108 L HN 0.709 nan 8.230 nan 0.000 0.425 109 T N 6.714 121.282 114.554 0.023 0.000 2.770 109 T HA 0.585 4.951 4.350 0.026 0.000 0.283 109 T C -0.137 174.530 174.700 -0.056 0.000 0.988 109 T CA -0.144 61.940 62.100 -0.028 0.000 0.957 109 T CB 0.630 69.482 68.868 -0.027 0.000 0.930 109 T HN 0.410 nan 8.240 nan 0.000 0.443 110 I N 3.379 123.899 120.570 -0.083 0.000 2.441 110 I HA 0.501 4.687 4.170 0.026 0.000 0.295 110 I C 0.288 176.343 176.117 -0.103 0.000 0.994 110 I CA -0.931 60.318 61.300 -0.085 0.000 1.144 110 I CB 1.526 39.476 38.000 -0.083 0.000 1.314 110 I HN 0.298 nan 8.210 nan 0.000 0.445 111 R N 6.720 127.166 120.500 -0.090 0.000 2.480 111 R HA 0.645 5.001 4.340 0.026 0.000 0.306 111 R C -1.176 175.162 176.300 0.062 0.000 0.958 111 R CA -0.758 55.300 56.100 -0.069 0.000 0.861 111 R CB 2.285 32.418 30.300 -0.279 0.000 1.171 111 R HN 0.544 nan 8.270 nan 0.000 0.445 112 I N 4.463 125.108 120.570 0.125 0.000 2.382 112 I HA 0.272 4.457 4.170 0.026 0.000 0.285 112 I C -2.214 174.001 176.117 0.164 0.000 1.007 112 I CA -2.560 58.811 61.300 0.118 0.000 1.142 112 I CB 1.975 40.008 38.000 0.055 0.000 1.289 112 I HN 0.198 nan 8.210 nan 0.000 0.453 113 P HA 0.040 nan 4.420 nan 0.000 0.264 113 P C 1.008 178.228 177.300 -0.134 0.000 1.193 113 P CA -0.067 62.957 63.100 -0.125 0.000 0.763 113 P CB 0.587 32.221 31.700 -0.110 0.000 0.810 114 I N 2.748 123.195 120.570 -0.205 0.000 2.335 114 I HA -0.236 3.950 4.170 0.026 0.000 0.251 114 I C 2.054 178.050 176.117 -0.202 0.000 1.129 114 I CA 1.662 62.839 61.300 -0.205 0.000 1.402 114 I CB -1.686 36.187 38.000 -0.211 0.000 1.069 114 I HN 0.366 nan 8.210 nan 0.000 0.424 115 A N 0.723 123.435 122.820 -0.180 0.000 2.131 115 A HA -0.062 4.274 4.320 0.026 0.000 0.220 115 A C 2.175 179.694 177.584 -0.108 0.000 1.158 115 A CA 1.606 53.562 52.037 -0.135 0.000 0.665 115 A CB -1.029 17.898 19.000 -0.121 0.000 0.795 115 A HN 0.474 nan 8.150 nan 0.000 0.460 116 G N -0.824 107.913 108.800 -0.104 0.000 3.371 116 G HA2 0.368 4.344 3.960 0.026 0.000 0.248 116 G HA3 0.368 4.344 3.960 0.026 0.000 0.248 116 G C 0.539 175.386 174.900 -0.089 0.000 1.161 116 G CA 0.770 45.824 45.100 -0.076 0.000 0.796 116 G HN 0.668 nan 8.290 nan 0.000 0.539 117 T N -3.424 111.050 114.554 -0.133 0.000 2.888 117 T HA 0.717 5.082 4.350 0.026 0.000 0.288 117 T C -0.717 173.868 174.700 -0.191 0.000 1.063 117 T CA -0.824 61.178 62.100 -0.163 0.000 1.010 117 T CB 2.415 71.138 68.868 -0.241 0.000 1.214 117 T HN 0.048 nan 8.240 nan 0.000 0.533 118 S N -0.525 115.057 115.700 -0.197 0.000 2.540 118 S HA 0.492 4.978 4.470 0.026 0.000 0.275 118 S C 0.660 175.169 174.600 -0.151 0.000 1.123 118 S CA -0.239 57.844 58.200 -0.195 0.000 0.907 118 S CB 1.559 64.564 63.200 -0.326 0.000 1.081 118 S HN 1.356 nan 8.310 nan 0.000 0.476 119 V N 2.237 122.117 119.914 -0.057 0.000 3.590 119 V HA 0.470 4.605 4.120 0.026 0.000 0.265 119 V C 0.303 176.462 176.094 0.108 0.000 1.239 119 V CA 0.141 62.471 62.300 0.051 0.000 1.117 119 V CB -1.326 30.543 31.823 0.076 0.000 0.818 119 V HN 0.684 nan 8.190 nan 0.000 0.451 120 F N 0.244 120.239 119.950 0.075 0.000 2.385 120 F HA 0.751 5.295 4.527 0.029 0.000 0.336 120 F C 0.228 176.118 175.800 0.150 0.000 1.100 120 F CA -1.383 56.670 58.000 0.088 0.000 1.116 120 F CB 0.747 39.783 39.000 0.061 0.000 1.166 120 F HN -0.327 nan 8.300 nan 0.000 0.511 121 K N 6.358 126.959 120.400 0.336 0.000 2.363 121 K HA 0.100 4.436 4.320 0.026 0.000 0.289 121 K C -0.089 176.721 176.600 0.349 0.000 1.063 121 K CA -0.248 56.224 56.287 0.309 0.000 0.967 121 K CB -0.343 32.281 32.500 0.207 0.000 0.987 121 K HN 0.603 nan 8.250 nan 0.000 0.473 122 F N 0.863 120.796 119.950 -0.028 0.000 2.743 122 F HA 0.073 4.600 4.527 -0.001 0.000 0.287 122 F C 0.910 176.820 175.800 0.183 0.000 1.181 122 F CA -0.620 57.359 58.000 -0.035 0.000 1.305 122 F CB -0.526 38.412 39.000 -0.103 0.000 1.115 122 F HN 0.753 nan 8.300 nan 0.000 0.598 123 E N 0.000 120.408 120.200 0.347 0.000 2.725 123 E HA 0.000 4.366 4.350 0.026 0.000 0.291 123 E CA 0.000 56.570 56.400 0.284 0.000 0.976 123 E CB 0.000 29.813 29.700 0.188 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440