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 3dvt_1_D DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.627 176.600 0.046 0.000 0.988 5 K CA 0.000 56.303 56.287 0.028 0.000 0.838 5 K CB 0.000 32.511 32.500 0.018 0.000 1.064 6 A N 0.753 123.613 122.820 0.066 0.000 2.613 6 A HA 0.489 4.808 4.320 -0.002 0.000 0.230 6 A C 0.346 177.988 177.584 0.098 0.000 1.051 6 A CA 0.560 52.665 52.037 0.114 0.000 0.754 6 A CB 0.012 19.085 19.000 0.122 0.000 0.979 6 A HN 1.507 nan 8.150 nan 0.000 0.510 7 V N 3.899 123.901 119.914 0.146 0.000 2.384 7 V HA 0.308 4.427 4.120 -0.002 0.000 0.287 7 V C -0.032 176.181 176.094 0.198 0.000 1.020 7 V CA -0.177 62.196 62.300 0.121 0.000 0.850 7 V CB 1.321 33.171 31.823 0.046 0.000 0.987 7 V HN 0.662 nan 8.190 nan 0.000 0.436 8 I N 4.951 125.597 120.570 0.128 0.000 2.297 8 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 8 I C 0.975 177.178 176.117 0.144 0.000 1.033 8 I CA -0.394 60.984 61.300 0.130 0.000 1.253 8 I CB 1.390 39.414 38.000 0.040 0.000 1.396 8 I HN 0.532 nan 8.210 nan 0.000 0.476 9 K N 5.071 125.590 120.400 0.198 0.000 2.029 9 K HA 0.167 4.485 4.320 -0.002 0.000 0.205 9 K C 0.184 176.928 176.600 0.240 0.000 1.042 9 K CA 1.410 57.840 56.287 0.240 0.000 0.949 9 K CB 0.334 33.060 32.500 0.376 0.000 0.740 9 K HN 0.538 nan 8.250 nan 0.000 0.442 10 N N -0.408 118.477 118.700 0.309 0.000 2.249 10 N HA 0.526 5.265 4.740 -0.002 0.000 0.296 10 N C -1.693 174.020 175.510 0.338 0.000 1.051 10 N CA -0.471 52.765 53.050 0.309 0.000 0.815 10 N CB 2.233 40.940 38.487 0.367 0.000 1.487 10 N HN 0.150 nan 8.380 nan 0.000 0.475 11 A N 0.710 123.682 122.820 0.254 0.000 2.547 11 A HA 0.448 4.767 4.320 -0.002 0.000 0.297 11 A C -1.719 175.967 177.584 0.170 0.000 1.056 11 A CA -0.600 51.578 52.037 0.236 0.000 0.688 11 A CB 1.773 20.843 19.000 0.118 0.000 1.282 11 A HN 0.586 nan 8.150 nan 0.000 0.400 12 D N 1.791 122.303 120.400 0.185 0.000 2.400 12 D HA 0.574 5.213 4.640 -0.002 0.000 0.272 12 D C -0.712 175.650 176.300 0.104 0.000 1.220 12 D CA 0.156 54.221 54.000 0.108 0.000 0.897 12 D CB 0.170 41.022 40.800 0.086 0.000 1.134 12 D HN 0.680 nan 8.370 nan 0.000 0.507 13 M N 1.734 121.367 119.600 0.054 0.000 2.624 13 M HA 0.213 4.692 4.480 -0.002 0.000 0.286 13 M C -1.388 174.905 176.300 -0.011 0.000 1.095 13 M CA -0.455 54.849 55.300 0.008 0.000 0.865 13 M CB 1.587 34.214 32.600 0.045 0.000 1.762 13 M HN 0.193 nan 8.290 nan 0.000 0.527 14 S N 1.891 117.567 115.700 -0.041 0.000 2.585 14 S HA 0.240 4.709 4.470 -0.002 0.000 0.273 14 S C 0.540 175.126 174.600 -0.022 0.000 1.339 14 S CA 0.069 58.253 58.200 -0.027 0.000 1.028 14 S CB 0.890 64.071 63.200 -0.031 0.000 0.906 14 S HN 0.829 nan 8.310 nan 0.000 0.528 15 E N 1.597 121.789 120.200 -0.013 0.000 2.085 15 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 15 E C 1.673 178.263 176.600 -0.018 0.000 0.994 15 E CA 1.703 58.093 56.400 -0.016 0.000 0.801 15 E CB -0.267 29.428 29.700 -0.008 0.000 0.743 15 E HN 0.808 nan 8.360 nan 0.000 0.453 16 E N 0.672 120.868 120.200 -0.007 0.000 2.072 16 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 16 E C 1.931 178.537 176.600 0.010 0.000 0.985 16 E CA 0.916 57.319 56.400 0.006 0.000 0.801 16 E CB -0.074 29.638 29.700 0.020 0.000 0.750 16 E HN 0.205 nan 8.360 nan 0.000 0.452 17 M N 0.154 119.743 119.600 -0.018 0.000 2.200 17 M HA -0.195 4.284 4.480 -0.002 0.000 0.265 17 M C 1.929 178.236 176.300 0.011 0.000 1.066 17 M CA 1.395 56.667 55.300 -0.047 0.000 1.127 17 M CB 0.147 32.649 32.600 -0.163 0.000 1.379 17 M HN 0.067 nan 8.290 nan 0.000 0.420 18 Q N -0.240 119.535 119.800 -0.042 0.000 2.061 18 Q HA -0.290 4.049 4.340 -0.002 0.000 0.204 18 Q C 2.037 177.941 176.000 -0.160 0.000 0.984 18 Q CA 2.023 57.754 55.803 -0.120 0.000 0.846 18 Q CB -0.196 28.481 28.738 -0.103 0.000 0.902 18 Q HN 0.495 nan 8.270 nan 0.000 0.421 19 Q N 0.850 120.604 119.800 -0.078 0.000 2.172 19 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 19 Q C 1.269 177.260 176.000 -0.015 0.000 0.964 19 Q CA 1.673 57.439 55.803 -0.061 0.000 0.855 19 Q CB -0.130 28.593 28.738 -0.026 0.000 0.918 19 Q HN 0.265 nan 8.270 nan 0.000 0.444 20 D N -0.812 119.618 120.400 0.049 0.000 2.224 20 D HA -0.021 4.617 4.640 -0.002 0.000 0.205 20 D C 1.503 177.964 176.300 0.268 0.000 0.965 20 D CA 1.133 55.210 54.000 0.128 0.000 0.852 20 D CB -0.121 40.756 40.800 0.129 0.000 0.947 20 D HN 0.346 nan 8.370 nan 0.000 0.494 21 A N -0.279 122.673 122.820 0.219 0.000 1.968 21 A HA -0.035 4.283 4.320 -0.002 0.000 0.217 21 A C 2.436 179.951 177.584 -0.115 0.000 1.169 21 A CA 1.139 53.168 52.037 -0.012 0.000 0.638 21 A CB -0.524 18.247 19.000 -0.381 0.000 0.812 21 A HN 0.191 nan 8.150 nan 0.000 0.446 22 V N 0.622 120.390 119.914 -0.242 0.000 2.323 22 V HA -0.197 3.922 4.120 -0.002 0.000 0.244 22 V C 2.127 178.262 176.094 0.068 0.000 1.041 22 V CA 2.183 64.413 62.300 -0.117 0.000 1.025 22 V CB -0.742 30.982 31.823 -0.165 0.000 0.656 22 V HN 0.491 nan 8.190 nan 0.000 0.451 23 D N -0.580 119.857 120.400 0.061 0.000 2.123 23 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 23 D C 2.171 178.560 176.300 0.148 0.000 0.992 23 D CA 1.778 55.833 54.000 0.092 0.000 0.833 23 D CB -0.686 40.158 40.800 0.073 0.000 0.954 23 D HN 0.531 nan 8.370 nan 0.000 0.455 24 C N 1.069 120.487 119.300 0.196 0.000 2.446 24 C HA 0.119 4.578 4.460 -0.002 0.000 0.277 24 C C 2.834 178.007 174.990 0.305 0.000 1.275 24 C CA 1.244 60.423 59.018 0.269 0.000 1.727 24 C CB -1.033 26.900 27.740 0.321 0.000 2.010 24 C HN 0.305 nan 8.230 nan 0.000 0.486 25 A N -0.236 122.740 122.820 0.260 0.000 1.969 25 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 25 A C 2.261 179.947 177.584 0.170 0.000 1.169 25 A CA 2.285 54.463 52.037 0.236 0.000 0.635 25 A CB -1.113 18.066 19.000 0.298 0.000 0.810 25 A HN 0.636 nan 8.150 nan 0.000 0.445 26 T N 0.180 114.830 114.554 0.159 0.000 2.674 26 T HA -0.200 4.148 4.350 -0.002 0.000 0.265 26 T C 2.067 176.808 174.700 0.068 0.000 1.039 26 T CA 1.851 64.012 62.100 0.101 0.000 1.150 26 T CB -0.279 68.643 68.868 0.089 0.000 0.864 26 T HN 0.633 nan 8.240 nan 0.000 0.427 27 Q N 0.481 120.338 119.800 0.095 0.000 2.124 27 Q HA 0.004 4.342 4.340 -0.002 0.000 0.202 27 Q C 2.710 178.635 176.000 -0.124 0.000 0.977 27 Q CA 1.284 57.107 55.803 0.034 0.000 0.850 27 Q CB -0.320 28.507 28.738 0.149 0.000 0.901 27 Q HN 0.549 nan 8.270 nan 0.000 0.429 28 A N 0.699 123.490 122.820 -0.049 0.000 1.940 28 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 28 A C 1.935 179.501 177.584 -0.030 0.000 1.176 28 A CA 1.146 53.100 52.037 -0.137 0.000 0.631 28 A CB -0.465 18.650 19.000 0.193 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.446 29 L N -0.634 120.587 121.223 -0.005 0.000 2.446 29 L HA -0.025 4.314 4.340 -0.002 0.000 0.219 29 L C 2.176 179.022 176.870 -0.041 0.000 1.116 29 L CA 0.390 55.231 54.840 0.002 0.000 0.844 29 L CB -0.243 41.827 42.059 0.019 0.000 0.970 29 L HN 0.392 nan 8.230 nan 0.000 0.457 30 E N 0.654 120.806 120.200 -0.081 0.000 2.158 30 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 30 E C 1.730 178.221 176.600 -0.181 0.000 0.982 30 E CA 0.885 57.223 56.400 -0.104 0.000 0.823 30 E CB 0.103 29.748 29.700 -0.092 0.000 0.766 30 E HN 0.512 nan 8.360 nan 0.000 0.468 31 K N -0.387 119.826 120.400 -0.312 0.000 2.242 31 K HA 0.064 4.383 4.320 -0.002 0.000 0.200 31 K C 0.120 176.325 176.600 -0.658 0.000 1.050 31 K CA 0.537 56.480 56.287 -0.574 0.000 0.981 31 K CB 0.321 32.260 32.500 -0.935 0.000 0.795 31 K HN -0.003 nan 8.250 nan 0.000 0.477 32 Y N 0.196 120.420 120.300 -0.127 0.000 2.446 32 Y HA 0.282 4.830 4.550 -0.003 0.000 0.345 32 Y C 0.571 176.438 175.900 -0.054 0.000 0.984 32 Y CA -1.210 56.840 58.100 -0.084 0.000 1.058 32 Y CB 1.392 39.799 38.460 -0.089 0.000 1.220 32 Y HN -0.098 nan 8.280 nan 0.000 0.455 33 N N 1.436 120.215 118.700 0.133 0.000 2.227 33 N HA 0.207 4.946 4.740 -0.002 0.000 0.196 33 N C -0.350 175.196 175.510 0.059 0.000 1.142 33 N CA 0.386 53.477 53.050 0.067 0.000 0.887 33 N CB 1.236 39.746 38.487 0.038 0.000 1.022 33 N HN 0.500 nan 8.380 nan 0.000 0.500 34 I N 1.427 122.039 120.570 0.071 0.000 2.353 34 I HA 0.118 4.286 4.170 -0.002 0.000 0.293 34 I C 1.256 177.379 176.117 0.011 0.000 0.992 34 I CA -0.339 60.981 61.300 0.033 0.000 1.268 34 I CB 1.584 39.599 38.000 0.026 0.000 1.387 34 I HN -0.130 nan 8.210 nan 0.000 0.478 35 E N 4.268 124.469 120.200 0.002 0.000 2.085 35 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 35 E C 1.852 178.434 176.600 -0.031 0.000 0.994 35 E CA 1.214 57.609 56.400 -0.009 0.000 0.801 35 E CB 0.071 29.766 29.700 -0.008 0.000 0.743 35 E HN 0.490 nan 8.360 nan 0.000 0.453 36 K N 0.757 121.134 120.400 -0.038 0.000 2.057 36 K HA -0.204 4.114 4.320 -0.002 0.000 0.207 36 K C 1.461 178.006 176.600 -0.091 0.000 1.049 36 K CA 1.699 57.954 56.287 -0.053 0.000 0.931 36 K CB 0.046 32.520 32.500 -0.044 0.000 0.714 36 K HN 0.019 nan 8.250 nan 0.000 0.440 37 D N 0.822 121.146 120.400 -0.128 0.000 2.104 37 D HA -0.169 4.469 4.640 -0.002 0.000 0.194 37 D C 1.921 178.002 176.300 -0.365 0.000 0.994 37 D CA 1.209 55.026 54.000 -0.304 0.000 0.830 37 D CB -0.267 40.352 40.800 -0.302 0.000 0.959 37 D HN 0.244 nan 8.370 nan 0.000 0.452 38 I N 1.255 121.738 120.570 -0.146 0.000 2.099 38 I HA -0.315 3.854 4.170 -0.002 0.000 0.239 38 I C 2.514 178.638 176.117 0.012 0.000 1.066 38 I CA 1.434 62.725 61.300 -0.015 0.000 1.324 38 I CB -0.375 37.644 38.000 0.031 0.000 1.037 38 I HN -0.061 nan 8.210 nan 0.000 0.401 39 A N 0.670 123.478 122.820 -0.021 0.000 1.917 39 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 39 A C 2.531 180.107 177.584 -0.014 0.000 1.182 39 A CA 2.250 54.279 52.037 -0.015 0.000 0.633 39 A CB -1.053 17.932 19.000 -0.026 0.000 0.819 39 A HN 0.480 nan 8.150 nan 0.000 0.448 40 A N -1.665 121.126 122.820 -0.048 0.000 1.902 40 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 40 A C 2.157 179.733 177.584 -0.014 0.000 1.181 40 A CA 1.723 53.730 52.037 -0.049 0.000 0.623 40 A CB -0.823 18.122 19.000 -0.092 0.000 0.818 40 A HN 0.762 nan 8.150 nan 0.000 0.443 41 Y N 0.544 120.763 120.300 -0.136 0.000 2.145 41 Y HA -0.186 4.365 4.550 0.003 0.000 0.286 41 Y C 2.005 177.915 175.900 0.017 0.000 1.145 41 Y CA 1.941 60.015 58.100 -0.043 0.000 1.148 41 Y CB -0.232 38.236 38.460 0.013 0.000 0.981 41 Y HN 0.277 nan 8.280 nan 0.000 0.507 42 I N 0.210 120.832 120.570 0.086 0.000 2.252 42 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 42 I C 2.599 178.675 176.117 -0.069 0.000 1.102 42 I CA 1.423 62.721 61.300 -0.004 0.000 1.385 42 I CB -0.545 37.461 38.000 0.011 0.000 1.064 42 I HN 0.118 nan 8.210 nan 0.000 0.414 43 K N 1.991 122.364 120.400 -0.046 0.000 2.032 43 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 43 K C 1.976 178.573 176.600 -0.005 0.000 1.048 43 K CA 1.747 58.023 56.287 -0.017 0.000 0.927 43 K CB -0.076 32.422 32.500 -0.002 0.000 0.712 43 K HN 0.312 nan 8.250 nan 0.000 0.441 44 K N 0.298 120.671 120.400 -0.046 0.000 2.103 44 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 44 K C 2.020 178.564 176.600 -0.093 0.000 1.052 44 K CA 0.866 57.120 56.287 -0.055 0.000 0.945 44 K CB 0.008 32.469 32.500 -0.065 0.000 0.722 44 K HN 0.185 nan 8.250 nan 0.000 0.443 45 E N 0.408 120.504 120.200 -0.173 0.000 2.085 45 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 45 E C 1.923 178.458 176.600 -0.108 0.000 0.994 45 E CA 1.223 57.512 56.400 -0.185 0.000 0.801 45 E CB -0.173 29.377 29.700 -0.250 0.000 0.743 45 E HN 0.226 nan 8.360 nan 0.000 0.453 46 F N 1.639 121.410 119.950 -0.297 0.000 2.234 46 F HA -0.086 4.439 4.527 -0.004 0.000 0.296 46 F C 2.056 177.720 175.800 -0.226 0.000 1.089 46 F CA 0.913 58.649 58.000 -0.439 0.000 1.343 46 F CB -0.194 38.174 39.000 -1.054 0.000 1.040 46 F HN -0.092 nan 8.300 nan 0.000 0.498 47 D N 0.109 120.567 120.400 0.097 0.000 2.123 47 D HA -0.206 4.433 4.640 -0.002 0.000 0.196 47 D C 2.208 178.555 176.300 0.078 0.000 0.992 47 D CA 1.309 55.436 54.000 0.212 0.000 0.833 47 D CB -0.300 40.583 40.800 0.137 0.000 0.954 47 D HN 0.223 nan 8.370 nan 0.000 0.455 48 K N 0.804 121.191 120.400 -0.022 0.000 2.025 48 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 48 K C 2.031 178.547 176.600 -0.141 0.000 1.049 48 K CA 1.269 57.513 56.287 -0.072 0.000 0.933 48 K CB 0.046 32.488 32.500 -0.098 0.000 0.714 48 K HN -0.072 nan 8.250 nan 0.000 0.438 49 K N -0.843 119.399 120.400 -0.264 0.000 2.116 49 K HA -0.098 4.221 4.320 -0.002 0.000 0.203 49 K C 0.586 176.842 176.600 -0.574 0.000 1.052 49 K CA 1.188 57.169 56.287 -0.510 0.000 0.952 49 K CB 0.125 32.156 32.500 -0.783 0.000 0.729 49 K HN 0.241 nan 8.250 nan 0.000 0.446 50 Y N 0.908 121.147 120.300 -0.102 0.000 2.706 50 Y HA 0.295 4.844 4.550 -0.001 0.000 0.255 50 Y C -0.871 175.162 175.900 0.221 0.000 1.163 50 Y CA -0.863 57.280 58.100 0.072 0.000 1.174 50 Y CB 0.022 38.575 38.460 0.155 0.000 1.200 50 Y HN 0.114 nan 8.280 nan 0.000 0.544 51 N N -0.077 118.761 118.700 0.230 0.000 5.004 51 N HA -0.179 4.560 4.740 -0.002 0.000 0.355 51 N C -3.053 172.623 175.510 0.277 0.000 1.431 51 N CA -0.397 52.767 53.050 0.191 0.000 2.808 51 N CB -0.415 38.146 38.487 0.124 0.000 0.470 51 N HN 0.010 nan 8.380 nan 0.000 0.793 52 P HA 0.203 nan 4.420 nan 0.000 0.274 52 P C -0.789 176.448 177.300 -0.105 0.000 1.256 52 P CA -0.031 63.121 63.100 0.087 0.000 0.795 52 P CB 0.678 32.395 31.700 0.028 0.000 1.038 53 T N 0.798 115.193 114.554 -0.266 0.000 2.809 53 T HA 0.387 4.736 4.350 -0.002 0.000 0.284 53 T C -1.126 173.245 174.700 -0.549 0.000 0.992 53 T CA -0.127 61.815 62.100 -0.264 0.000 0.957 53 T CB 0.164 68.911 68.868 -0.202 0.000 0.942 53 T HN 0.261 nan 8.240 nan 0.000 0.439 54 W N 2.419 123.461 121.300 -0.430 0.000 2.578 54 W HA 0.532 5.185 4.660 -0.012 0.000 0.346 54 W C 0.354 176.398 176.519 -0.791 0.000 1.075 54 W CA -0.718 56.344 57.345 -0.472 0.000 1.233 54 W CB 0.973 30.359 29.460 -0.123 0.000 1.358 54 W HN 0.552 nan 8.180 nan 0.000 0.574 55 H N 1.537 120.536 119.070 -0.119 0.000 2.589 55 H HA 0.493 5.050 4.556 0.002 0.000 0.351 55 H C -0.962 174.332 175.328 -0.057 0.000 1.074 55 H CA -0.863 55.056 56.048 -0.215 0.000 1.203 55 H CB 1.917 31.347 29.762 -0.555 0.000 1.558 55 H HN 0.402 nan 8.280 nan 0.000 0.522 56 C N 5.470 124.832 119.300 0.102 0.000 2.482 56 C HA 0.564 5.023 4.460 -0.002 0.000 0.317 56 C C -1.144 173.886 174.990 0.067 0.000 1.197 56 C CA -0.501 58.571 59.018 0.090 0.000 1.432 56 C CB -0.191 27.559 27.740 0.017 0.000 2.062 56 C HN 0.638 nan 8.230 nan 0.000 0.471 57 I N 6.497 127.114 120.570 0.077 0.000 2.436 57 I HA 0.597 4.766 4.170 -0.002 0.000 0.289 57 I C -0.307 175.812 176.117 0.003 0.000 1.010 57 I CA -0.694 60.571 61.300 -0.058 0.000 1.098 57 I CB 1.361 39.195 38.000 -0.276 0.000 1.266 57 I HN 0.358 nan 8.210 nan 0.000 0.434 58 V N 4.660 124.546 119.914 -0.047 0.000 2.638 58 V HA 0.996 5.114 4.120 -0.002 0.000 0.306 58 V C 0.324 176.450 176.094 0.053 0.000 1.052 58 V CA -0.182 62.136 62.300 0.031 0.000 0.885 58 V CB 1.713 33.525 31.823 -0.018 0.000 0.999 58 V HN 1.097 nan 8.190 nan 0.000 0.424 59 G N 3.870 112.772 108.800 0.171 0.000 2.356 59 G HA2 0.315 4.274 3.960 -0.002 0.000 0.281 59 G HA3 0.315 4.274 3.960 -0.002 0.000 0.281 59 G C -1.070 173.944 174.900 0.190 0.000 1.246 59 G CA -0.690 44.504 45.100 0.157 0.000 0.889 59 G HN 0.746 nan 8.290 nan 0.000 0.486 60 R N 0.550 121.166 120.500 0.194 0.000 2.707 60 R HA 0.200 4.538 4.340 -0.002 0.000 0.270 60 R C 0.443 176.885 176.300 0.237 0.000 1.083 60 R CA 0.106 56.310 56.100 0.173 0.000 1.182 60 R CB 0.155 30.536 30.300 0.135 0.000 1.084 60 R HN 0.755 nan 8.270 nan 0.000 0.528 61 N N 1.717 120.523 118.700 0.178 0.000 2.219 61 N HA -0.089 4.650 4.740 -0.002 0.000 0.263 61 N C -0.900 174.709 175.510 0.165 0.000 1.269 61 N CA 0.502 53.631 53.050 0.132 0.000 0.831 61 N CB -0.252 38.380 38.487 0.241 0.000 1.059 61 N HN 0.468 nan 8.380 nan 0.000 0.475 62 F N -2.657 117.396 119.950 0.172 0.000 2.613 62 F HA 0.765 5.290 4.527 -0.002 0.000 0.310 62 F C 0.285 176.074 175.800 -0.019 0.000 1.085 62 F CA -1.549 56.490 58.000 0.065 0.000 0.945 62 F CB 0.887 39.911 39.000 0.041 0.000 1.298 62 F HN 0.500 nan 8.300 nan 0.000 0.455 63 G N 0.506 109.426 108.800 0.200 0.000 2.420 63 G HA2 0.554 4.513 3.960 -0.002 0.000 0.284 63 G HA3 0.554 4.513 3.960 -0.002 0.000 0.284 63 G C -1.204 173.789 174.900 0.155 0.000 1.177 63 G CA -0.477 44.672 45.100 0.081 0.000 0.841 63 G HN 1.011 nan 8.290 nan 0.000 0.527 64 S N -0.337 115.405 115.700 0.070 0.000 2.569 64 S HA 0.651 5.120 4.470 -0.002 0.000 0.280 64 S C -1.566 173.112 174.600 0.130 0.000 1.111 64 S CA -0.866 57.393 58.200 0.098 0.000 0.887 64 S CB 2.082 65.326 63.200 0.073 0.000 1.095 64 S HN 0.661 nan 8.310 nan 0.000 0.476 65 Y N 1.340 121.620 120.300 -0.034 0.000 2.344 65 Y HA 0.535 5.084 4.550 -0.001 0.000 0.328 65 Y C -0.779 175.079 175.900 -0.070 0.000 1.067 65 Y CA -0.646 57.422 58.100 -0.053 0.000 1.247 65 Y CB 1.229 39.666 38.460 -0.039 0.000 1.113 65 Y HN 0.935 nan 8.280 nan 0.000 0.465 66 V N 1.115 120.831 119.914 -0.329 0.000 3.102 66 V HA 0.758 4.877 4.120 -0.002 0.000 0.312 66 V C -0.714 175.187 176.094 -0.322 0.000 1.135 66 V CA -0.793 61.325 62.300 -0.302 0.000 1.022 66 V CB 2.088 33.547 31.823 -0.608 0.000 1.056 66 V HN 0.557 nan 8.190 nan 0.000 0.436 67 T N 3.021 117.484 114.554 -0.152 0.000 2.801 67 T HA 0.589 4.938 4.350 -0.002 0.000 0.306 67 T C -0.486 174.237 174.700 0.038 0.000 1.020 67 T CA -0.025 62.003 62.100 -0.119 0.000 0.948 67 T CB -0.321 68.503 68.868 -0.073 0.000 0.962 67 T HN 1.156 nan 8.240 nan 0.000 0.465 68 H N 0.192 119.260 119.070 -0.003 0.000 2.567 68 H HA 0.637 5.191 4.556 -0.003 0.000 0.345 68 H C -0.019 175.385 175.328 0.127 0.000 1.169 68 H CA -1.167 55.002 56.048 0.201 0.000 1.227 68 H CB 0.903 30.832 29.762 0.278 0.000 1.607 68 H HN 0.474 nan 8.280 nan 0.000 0.534 69 E N 1.370 121.713 120.200 0.238 0.000 2.376 69 E HA 0.004 4.353 4.350 -0.002 0.000 0.266 69 E C -0.205 176.571 176.600 0.293 0.000 1.009 69 E CA -0.327 56.153 56.400 0.134 0.000 0.902 69 E CB 0.568 30.272 29.700 0.007 0.000 0.972 69 E HN 0.692 nan 8.360 nan 0.000 0.439 70 T N 4.190 118.837 114.554 0.156 0.000 2.903 70 T HA -0.140 4.209 4.350 -0.002 0.000 0.299 70 T C 0.358 175.244 174.700 0.310 0.000 1.041 70 T CA 0.483 62.701 62.100 0.197 0.000 1.138 70 T CB 0.054 68.977 68.868 0.092 0.000 1.040 70 T HN 0.687 nan 8.240 nan 0.000 0.524 71 R N 2.184 122.811 120.500 0.212 0.000 3.989 71 R HA -0.167 4.172 4.340 -0.002 0.000 0.377 71 R C -0.453 175.737 176.300 -0.184 0.000 1.158 71 R CA 1.495 57.601 56.100 0.010 0.000 1.035 71 R CB -2.754 27.492 30.300 -0.091 0.000 1.557 71 R HN 0.891 nan 8.270 nan 0.000 0.551 72 H N -1.410 117.806 119.070 0.244 0.000 2.535 72 H HA 0.475 5.030 4.556 -0.001 0.000 0.232 72 H C -1.124 174.423 175.328 0.364 0.000 1.405 72 H CA -0.254 55.936 56.048 0.238 0.000 1.224 72 H CB 0.337 30.078 29.762 -0.035 0.000 1.763 72 H HN 0.133 nan 8.280 nan 0.000 0.529 73 F N 1.505 121.546 119.950 0.152 0.000 2.588 73 F HA 0.545 5.070 4.527 -0.002 0.000 0.318 73 F C -2.033 173.805 175.800 0.064 0.000 1.155 73 F CA -1.078 56.950 58.000 0.046 0.000 0.967 73 F CB 1.162 39.836 39.000 -0.543 0.000 1.236 73 F HN 0.143 nan 8.300 nan 0.000 0.455 74 I N 6.563 126.919 120.570 -0.356 0.000 2.656 74 I HA 0.404 4.572 4.170 -0.002 0.000 0.292 74 I C -2.247 173.711 176.117 -0.265 0.000 1.144 74 I CA -0.864 60.316 61.300 -0.200 0.000 1.038 74 I CB 1.864 39.845 38.000 -0.031 0.000 1.244 74 I HN 0.683 nan 8.210 nan 0.000 0.420 75 Y N 8.975 129.146 120.300 -0.215 0.000 2.326 75 Y HA 0.651 5.199 4.550 -0.003 0.000 0.331 75 Y C -1.490 174.442 175.900 0.054 0.000 0.962 75 Y CA -1.080 56.928 58.100 -0.153 0.000 1.167 75 Y CB 1.006 39.382 38.460 -0.141 0.000 1.148 75 Y HN 0.442 nan 8.280 nan 0.000 0.463 76 F N 3.252 122.797 119.950 -0.675 0.000 2.685 76 F HA 0.747 5.272 4.527 -0.004 0.000 0.315 76 F C -2.530 172.861 175.800 -0.682 0.000 1.126 76 F CA -2.001 55.698 58.000 -0.502 0.000 0.950 76 F CB 1.138 40.015 39.000 -0.204 0.000 1.360 76 F HN 0.188 nan 8.300 nan 0.000 0.469 77 Y N 1.662 121.839 120.300 -0.205 0.000 2.364 77 Y HA 0.655 5.204 4.550 -0.001 0.000 0.340 77 Y C -0.672 175.202 175.900 -0.043 0.000 0.975 77 Y CA -1.108 56.849 58.100 -0.237 0.000 1.089 77 Y CB 2.030 40.383 38.460 -0.179 0.000 1.192 77 Y HN 0.549 nan 8.280 nan 0.000 0.454 78 L N 4.023 125.269 121.223 0.038 0.000 2.301 78 L HA 0.508 4.847 4.340 -0.002 0.000 0.278 78 L C 0.870 177.778 176.870 0.063 0.000 1.022 78 L CA -0.199 54.692 54.840 0.086 0.000 0.854 78 L CB 0.647 42.750 42.059 0.073 0.000 1.226 78 L HN 1.036 nan 8.230 nan 0.000 0.429 79 G N 2.894 111.736 108.800 0.071 0.000 2.596 79 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.304 79 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.304 79 G C 0.578 175.523 174.900 0.076 0.000 1.189 79 G CA 0.056 45.186 45.100 0.050 0.000 0.986 79 G HN 0.540 nan 8.290 nan 0.000 0.548 80 Q N 0.021 119.861 119.800 0.067 0.000 2.282 80 Q HA 0.330 4.668 4.340 -0.002 0.000 0.206 80 Q C 0.887 176.950 176.000 0.105 0.000 0.878 80 Q CA 0.346 56.206 55.803 0.095 0.000 0.944 80 Q CB 1.003 29.774 28.738 0.055 0.000 1.100 80 Q HN 0.456 nan 8.270 nan 0.000 0.509 81 V N 1.965 121.905 119.914 0.043 0.000 2.372 81 V HA 0.372 4.491 4.120 -0.002 0.000 0.261 81 V C 0.232 176.189 176.094 -0.228 0.000 1.055 81 V CA -0.666 61.606 62.300 -0.047 0.000 0.930 81 V CB 0.591 32.379 31.823 -0.058 0.000 1.031 81 V HN 0.113 nan 8.190 nan 0.000 0.479 82 A N 7.130 129.752 122.820 -0.330 0.000 2.328 82 A HA 0.808 5.127 4.320 -0.002 0.000 0.284 82 A C -0.432 176.843 177.584 -0.516 0.000 1.160 82 A CA -0.271 51.255 52.037 -0.851 0.000 0.818 82 A CB 0.161 18.595 19.000 -0.943 0.000 1.087 82 A HN 0.787 nan 8.150 nan 0.000 0.504 83 I N 2.375 122.445 120.570 -0.833 0.000 2.498 83 I HA 0.370 4.538 4.170 -0.002 0.000 0.290 83 I C -0.899 175.056 176.117 -0.270 0.000 1.032 83 I CA -0.646 60.344 61.300 -0.517 0.000 1.073 83 I CB 2.020 39.463 38.000 -0.928 0.000 1.251 83 I HN 0.586 nan 8.210 nan 0.000 0.426 84 L N 7.595 128.934 121.223 0.193 0.000 2.333 84 L HA 0.739 5.078 4.340 -0.002 0.000 0.280 84 L C -1.684 175.310 176.870 0.206 0.000 1.004 84 L CA -0.482 54.510 54.840 0.254 0.000 0.820 84 L CB 1.570 43.905 42.059 0.461 0.000 1.247 84 L HN 0.561 nan 8.230 nan 0.000 0.416 85 L N 6.900 128.219 121.223 0.159 0.000 2.439 85 L HA 0.809 5.148 4.340 -0.002 0.000 0.270 85 L C -1.494 175.618 176.870 0.403 0.000 0.972 85 L CA -0.258 54.706 54.840 0.207 0.000 0.836 85 L CB 1.516 43.555 42.059 -0.032 0.000 1.255 85 L HN 0.635 nan 8.230 nan 0.000 0.404 86 F N 2.029 122.190 119.950 0.350 0.000 2.719 86 F HA 0.664 5.193 4.527 0.004 0.000 0.309 86 F C -1.626 174.294 175.800 0.200 0.000 1.138 86 F CA -1.107 57.090 58.000 0.329 0.000 0.943 86 F CB 1.302 40.472 39.000 0.283 0.000 1.304 86 F HN 0.294 nan 8.300 nan 0.000 0.445 87 K N 1.632 121.984 120.400 -0.080 0.000 2.159 87 K HA 0.506 4.824 4.320 -0.002 0.000 0.266 87 K C -0.424 176.252 176.600 0.127 0.000 0.975 87 K CA -1.008 55.072 56.287 -0.345 0.000 0.865 87 K CB 1.894 33.948 32.500 -0.744 0.000 1.087 87 K HN 0.773 nan 8.250 nan 0.000 0.446 88 S N 1.499 117.271 115.700 0.120 0.000 2.549 88 S HA 0.226 4.695 4.470 -0.002 0.000 0.283 88 S C 0.405 175.077 174.600 0.120 0.000 1.320 88 S CA -0.540 57.810 58.200 0.250 0.000 1.058 88 S CB 0.386 63.672 63.200 0.143 0.000 0.882 88 S HN 0.685 nan 8.310 nan 0.000 0.498 89 G N 0.000 108.867 108.800 0.111 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 89 G CA 0.000 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925