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 1mkg_1_C DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRAGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKAE cRPK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.113 176.094 0.032 0.000 1.182 14 V CA 0.000 62.316 62.300 0.026 0.000 1.235 14 V CB 0.000 31.839 31.823 0.027 0.000 1.184 15 V N 3.859 123.794 119.914 0.035 0.000 2.521 15 V HA 0.214 4.351 4.120 0.030 0.000 0.286 15 V C 0.706 176.833 176.094 0.055 0.000 1.034 15 V CA -0.336 61.986 62.300 0.037 0.000 1.045 15 V CB 0.544 32.387 31.823 0.033 0.000 0.974 15 V HN 0.828 nan 8.190 nan 0.000 0.480 16 K N 2.825 123.257 120.400 0.053 0.000 2.355 16 K HA 0.126 4.464 4.320 0.030 0.000 0.270 16 K C 0.776 177.444 176.600 0.112 0.000 1.003 16 K CA -0.224 56.113 56.287 0.083 0.000 0.957 16 K CB 0.364 32.903 32.500 0.065 0.000 0.939 16 K HN 0.599 nan 8.250 nan 0.000 0.482 17 F N 2.500 122.455 119.950 0.008 0.000 2.065 17 F HA -0.293 4.243 4.527 0.016 0.000 0.298 17 F C 2.062 177.884 175.800 0.036 0.000 1.112 17 F CA 1.841 59.844 58.000 0.005 0.000 1.212 17 F CB -0.141 38.838 39.000 -0.035 0.000 0.975 17 F HN 0.568 nan 8.300 nan 0.000 0.476 18 M N 0.585 120.165 119.600 -0.034 0.000 2.213 18 M HA -0.199 4.298 4.480 0.030 0.000 0.263 18 M C 1.771 178.020 176.300 -0.085 0.000 1.062 18 M CA 1.743 56.985 55.300 -0.097 0.000 1.105 18 M CB -0.787 31.833 32.600 0.034 0.000 1.385 18 M HN 0.171 nan 8.290 nan 0.000 0.417 19 D N -0.941 119.428 120.400 -0.051 0.000 2.097 19 D HA -0.115 4.543 4.640 0.030 0.000 0.197 19 D C 1.978 178.244 176.300 -0.056 0.000 0.984 19 D CA 1.690 55.666 54.000 -0.040 0.000 0.826 19 D CB -0.083 40.711 40.800 -0.011 0.000 0.973 19 D HN 0.284 nan 8.370 nan 0.000 0.460 20 V N 0.953 120.827 119.914 -0.068 0.000 2.343 20 V HA -0.255 3.882 4.120 0.030 0.000 0.247 20 V C 2.260 178.320 176.094 -0.056 0.000 1.051 20 V CA 1.262 63.533 62.300 -0.049 0.000 1.036 20 V CB -0.731 31.077 31.823 -0.025 0.000 0.654 20 V HN 0.136 nan 8.190 nan 0.000 0.451 21 Y N 1.116 121.204 120.300 -0.352 0.000 2.145 21 Y HA -0.261 4.302 4.550 0.021 0.000 0.286 21 Y C 2.681 178.470 175.900 -0.186 0.000 1.145 21 Y CA 1.988 59.876 58.100 -0.353 0.000 1.148 21 Y CB -0.436 37.646 38.460 -0.629 0.000 0.981 21 Y HN 0.287 nan 8.280 nan 0.000 0.507 22 Q N -0.654 119.057 119.800 -0.149 0.000 2.079 22 Q HA -0.149 4.209 4.340 0.030 0.000 0.200 22 Q C 2.365 178.265 176.000 -0.168 0.000 0.974 22 Q CA 1.321 57.001 55.803 -0.204 0.000 0.840 22 Q CB -0.145 28.512 28.738 -0.135 0.000 0.898 22 Q HN 0.390 nan 8.270 nan 0.000 0.430 23 R N 0.068 120.501 120.500 -0.113 0.000 2.148 23 R HA -0.069 4.289 4.340 0.030 0.000 0.227 23 R C 2.350 178.625 176.300 -0.041 0.000 1.103 23 R CA 1.479 57.523 56.100 -0.093 0.000 0.983 23 R CB -0.064 30.214 30.300 -0.037 0.000 0.874 23 R HN 0.258 nan 8.270 nan 0.000 0.451 24 S N -1.021 114.670 115.700 -0.015 0.000 2.503 24 S HA -0.046 4.442 4.470 0.030 0.000 0.217 24 S C 0.668 175.307 174.600 0.065 0.000 0.999 24 S CA -0.463 57.763 58.200 0.044 0.000 0.914 24 S CB -0.253 62.971 63.200 0.040 0.000 0.782 24 S HN 0.283 nan 8.310 nan 0.000 0.520 25 Y N 2.134 122.347 120.300 -0.146 0.000 2.683 25 Y HA 0.119 4.682 4.550 0.022 0.000 0.340 25 Y C 1.004 176.924 175.900 0.032 0.000 1.245 25 Y CA -0.577 57.439 58.100 -0.140 0.000 1.485 25 Y CB 0.227 38.530 38.460 -0.262 0.000 1.328 25 Y HN 0.362 nan 8.280 nan 0.000 0.603 26 c N 7.855 126.013 118.600 -0.737 0.000 2.334 26 c HA 0.154 4.742 4.570 0.030 0.000 0.395 26 c C -0.306 173.739 174.090 -0.076 0.000 1.507 26 c CA 0.852 56.919 56.329 -0.438 0.000 1.494 26 c CB -2.425 39.700 42.510 -0.641 0.000 2.509 26 c HN 1.078 nan 8.230 nan 0.000 0.599 27 H N 2.490 121.469 119.070 -0.152 0.000 2.951 27 H HA 0.496 5.069 4.556 0.029 0.000 0.292 27 H C -3.386 171.925 175.328 -0.029 0.000 1.412 27 H CA -1.575 54.438 56.048 -0.058 0.000 1.206 27 H CB 0.274 30.030 29.762 -0.010 0.000 1.862 27 H HN 0.275 nan 8.280 nan 0.000 0.502 28 P HA 0.188 nan 4.420 nan 0.000 0.276 28 P C -0.868 176.270 177.300 -0.270 0.000 1.235 28 P CA -0.273 62.752 63.100 -0.125 0.000 0.772 28 P CB 0.671 32.373 31.700 0.003 0.000 0.871 29 I N 1.742 122.155 120.570 -0.262 0.000 2.686 29 I HA 0.270 4.457 4.170 0.030 0.000 0.295 29 I C -0.225 175.816 176.117 -0.126 0.000 1.114 29 I CA -1.366 59.796 61.300 -0.231 0.000 1.038 29 I CB 2.124 39.928 38.000 -0.327 0.000 1.238 29 I HN 0.345 nan 8.210 nan 0.000 0.420 30 E N 4.146 124.297 120.200 -0.082 0.000 2.585 30 E HA 0.080 4.448 4.350 0.030 0.000 0.252 30 E C -1.082 175.470 176.600 -0.081 0.000 0.981 30 E CA 0.612 56.969 56.400 -0.071 0.000 0.943 30 E CB 0.434 30.105 29.700 -0.047 0.000 0.923 30 E HN 0.536 nan 8.360 nan 0.000 0.486 31 T N 5.634 120.131 114.554 -0.096 0.000 2.841 31 T HA 0.305 4.673 4.350 0.030 0.000 0.285 31 T C -0.311 174.325 174.700 -0.108 0.000 0.991 31 T CA -0.677 61.365 62.100 -0.098 0.000 0.966 31 T CB 0.594 69.397 68.868 -0.109 0.000 0.962 31 T HN 0.393 nan 8.240 nan 0.000 0.438 32 L N 3.323 124.490 121.223 -0.093 0.000 2.369 32 L HA 0.401 4.758 4.340 0.030 0.000 0.279 32 L C -0.237 176.562 176.870 -0.118 0.000 1.108 32 L CA -0.540 54.238 54.840 -0.103 0.000 0.852 32 L CB 0.434 42.447 42.059 -0.077 0.000 1.169 32 L HN 0.324 nan 8.230 nan 0.000 0.452 33 V N 3.047 122.863 119.914 -0.162 0.000 2.334 33 V HA 0.116 4.254 4.120 0.030 0.000 0.281 33 V C 0.090 176.079 176.094 -0.174 0.000 1.016 33 V CA -0.723 61.476 62.300 -0.169 0.000 0.832 33 V CB 1.599 33.295 31.823 -0.211 0.000 0.999 33 V HN 0.649 nan 8.190 nan 0.000 0.439 34 D N 4.167 124.506 120.400 -0.103 0.000 2.487 34 D HA 0.034 4.691 4.640 0.030 0.000 0.243 34 D C 1.224 177.501 176.300 -0.037 0.000 1.154 34 D CA 0.299 54.265 54.000 -0.057 0.000 0.876 34 D CB 0.956 41.738 40.800 -0.029 0.000 1.161 34 D HN 0.482 nan 8.370 nan 0.000 0.478 35 I N 3.439 123.981 120.570 -0.046 0.000 2.335 35 I HA -0.292 3.895 4.170 0.030 0.000 0.251 35 I C 1.763 177.883 176.117 0.004 0.000 1.129 35 I CA 0.537 61.783 61.300 -0.090 0.000 1.402 35 I CB -0.250 37.532 38.000 -0.364 0.000 1.069 35 I HN 0.375 nan 8.210 nan 0.000 0.424 36 F N 1.096 120.969 119.950 -0.129 0.000 2.126 36 F HA -0.279 4.265 4.527 0.029 0.000 0.299 36 F C 2.745 178.540 175.800 -0.009 0.000 1.096 36 F CA 1.743 59.725 58.000 -0.030 0.000 1.255 36 F CB -0.879 38.136 39.000 0.025 0.000 0.997 36 F HN 0.157 nan 8.300 nan 0.000 0.479 37 Q N 0.349 120.245 119.800 0.161 0.000 2.061 37 Q HA -0.221 4.137 4.340 0.030 0.000 0.204 37 Q C 1.968 177.971 176.000 0.004 0.000 0.984 37 Q CA 1.804 57.644 55.803 0.061 0.000 0.846 37 Q CB -0.107 28.642 28.738 0.018 0.000 0.902 37 Q HN 0.295 nan 8.270 nan 0.000 0.421 38 E N -0.524 119.679 120.200 0.004 0.000 2.268 38 E HA -0.118 4.250 4.350 0.030 0.000 0.195 38 E C -0.090 176.294 176.600 -0.359 0.000 0.995 38 E CA 0.866 57.207 56.400 -0.098 0.000 0.836 38 E CB 0.185 29.956 29.700 0.118 0.000 0.763 38 E HN 0.444 nan 8.360 nan 0.000 0.491 39 Y N -0.670 119.583 120.300 -0.078 0.000 2.535 39 Y HA 0.251 4.819 4.550 0.030 0.000 0.351 39 Y C -1.899 173.918 175.900 -0.137 0.000 1.050 39 Y CA -1.975 56.043 58.100 -0.137 0.000 1.168 39 Y CB 1.509 39.836 38.460 -0.221 0.000 1.116 39 Y HN -0.044 nan 8.280 nan 0.000 0.654 40 P HA -0.132 nan 4.420 nan 0.000 0.231 40 P C 0.447 177.753 177.300 0.010 0.000 1.154 40 P CA 1.555 64.669 63.100 0.023 0.000 0.762 40 P CB 0.426 32.133 31.700 0.012 0.000 0.790 41 D N -0.265 120.128 120.400 -0.012 0.000 2.527 41 D HA -0.025 4.633 4.640 0.030 0.000 0.249 41 D C 0.798 177.042 176.300 -0.094 0.000 1.029 41 D CA 0.565 54.546 54.000 -0.031 0.000 0.951 41 D CB -0.519 40.265 40.800 -0.027 0.000 1.093 41 D HN 0.278 nan 8.370 nan 0.000 0.464 42 E N 1.461 121.529 120.200 -0.220 0.000 3.265 42 E HA 0.011 4.378 4.350 0.030 0.000 0.262 42 E C 1.275 177.710 176.600 -0.275 0.000 1.480 42 E CA -0.174 55.944 56.400 -0.471 0.000 1.548 42 E CB -0.475 28.679 29.700 -0.911 0.000 1.330 42 E HN 0.399 nan 8.360 nan 0.000 0.431 43 I N 0.184 120.668 120.570 -0.144 0.000 2.493 43 I HA -0.211 3.976 4.170 0.030 0.000 0.254 43 I C 1.484 177.661 176.117 0.100 0.000 1.160 43 I CA 1.057 62.290 61.300 -0.113 0.000 1.445 43 I CB -0.035 38.051 38.000 0.143 0.000 1.086 43 I HN 0.111 nan 8.210 nan 0.000 0.433 44 E N -0.524 119.769 120.200 0.155 0.000 2.479 44 E HA 0.029 4.397 4.350 0.030 0.000 0.193 44 E C -0.184 176.517 176.600 0.169 0.000 1.049 44 E CA 0.004 56.516 56.400 0.186 0.000 0.870 44 E CB 0.102 29.887 29.700 0.140 0.000 0.944 44 E HN 0.258 nan 8.360 nan 0.000 0.492 45 Y N -0.009 120.198 120.300 -0.155 0.000 2.330 45 Y HA 0.231 4.799 4.550 0.030 0.000 0.341 45 Y C 0.321 176.007 175.900 -0.356 0.000 1.278 45 Y CA -0.718 57.163 58.100 -0.366 0.000 1.453 45 Y CB 0.362 38.441 38.460 -0.635 0.000 1.342 45 Y HN -0.132 nan 8.280 nan 0.000 0.590 46 I N 2.155 122.506 120.570 -0.365 0.000 2.418 46 I HA 0.298 4.485 4.170 0.030 0.000 0.287 46 I C -1.198 174.697 176.117 -0.370 0.000 1.008 46 I CA -0.789 60.424 61.300 -0.144 0.000 1.104 46 I CB 0.610 38.578 38.000 -0.053 0.000 1.264 46 I HN 0.226 nan 8.210 nan 0.000 0.438 47 F N 5.600 125.657 119.950 0.178 0.000 2.492 47 F HA 0.669 5.214 4.527 0.030 0.000 0.327 47 F C 0.299 176.161 175.800 0.104 0.000 1.079 47 F CA -0.815 57.262 58.000 0.128 0.000 0.967 47 F CB 1.385 40.479 39.000 0.156 0.000 1.169 47 F HN 0.068 nan 8.300 nan 0.000 0.472 48 K N 3.397 123.936 120.400 0.233 0.000 2.640 48 K HA 0.339 4.677 4.320 0.030 0.000 0.245 48 K C -2.891 173.789 176.600 0.133 0.000 0.962 48 K CA -1.827 54.548 56.287 0.146 0.000 0.896 48 K CB 1.949 34.499 32.500 0.083 0.000 1.147 48 K HN 0.272 nan 8.250 nan 0.000 0.445 49 P HA 0.083 nan 4.420 nan 0.000 0.274 49 P C 0.593 177.985 177.300 0.154 0.000 1.246 49 P CA -0.242 62.919 63.100 0.101 0.000 0.795 49 P CB 0.871 32.601 31.700 0.050 0.000 1.006 50 S N -0.559 115.226 115.700 0.141 0.000 2.561 50 S HA 0.039 4.527 4.470 0.030 0.000 0.225 50 S C 0.990 175.635 174.600 0.074 0.000 0.977 50 S CA -0.011 58.304 58.200 0.192 0.000 0.926 50 S CB -1.273 62.021 63.200 0.157 0.000 0.769 50 S HN 0.728 nan 8.310 nan 0.000 0.533 51 C N 0.197 119.495 119.300 -0.003 0.000 2.994 51 C HA 0.928 5.406 4.460 0.030 0.000 0.305 51 C C -0.505 174.395 174.990 -0.150 0.000 1.251 51 C CA -0.844 58.116 59.018 -0.097 0.000 1.478 51 C CB 1.196 28.887 27.740 -0.080 0.000 1.922 51 C HN 0.453 nan 8.230 nan 0.000 0.472 52 V N -1.580 118.167 119.914 -0.278 0.000 2.864 52 V HA 0.876 5.013 4.120 0.030 0.000 0.314 52 V C -2.721 173.235 176.094 -0.231 0.000 1.073 52 V CA -2.063 60.063 62.300 -0.289 0.000 0.956 52 V CB 1.867 33.369 31.823 -0.536 0.000 1.023 52 V HN 0.897 nan 8.190 nan 0.000 0.435 53 P HA 0.438 nan 4.420 nan 0.000 0.283 53 P C -0.963 176.264 177.300 -0.121 0.000 1.412 53 P CA -0.041 62.989 63.100 -0.116 0.000 0.912 53 P CB 0.686 32.343 31.700 -0.071 0.000 1.132 54 L N 4.031 125.167 121.223 -0.146 0.000 2.325 54 L HA 0.491 4.849 4.340 0.030 0.000 0.278 54 L C 0.869 177.660 176.870 -0.131 0.000 1.023 54 L CA -1.137 53.619 54.840 -0.140 0.000 0.811 54 L CB 1.688 43.635 42.059 -0.185 0.000 1.249 54 L HN 0.165 nan 8.230 nan 0.000 0.431 55 M N 3.849 123.383 119.600 -0.110 0.000 2.194 55 M HA 0.302 4.800 4.480 0.030 0.000 0.347 55 M C -0.329 175.875 176.300 -0.159 0.000 1.439 55 M CA 0.172 55.414 55.300 -0.096 0.000 1.131 55 M CB 0.331 32.905 32.600 -0.043 0.000 1.733 55 M HN 0.421 nan 8.290 nan 0.000 0.467 56 R N 1.506 121.922 120.500 -0.141 0.000 2.808 56 R HA 0.684 5.042 4.340 0.030 0.000 0.272 56 R C -0.810 175.521 176.300 0.052 0.000 0.995 56 R CA -0.934 55.093 56.100 -0.122 0.000 0.917 56 R CB 1.464 31.642 30.300 -0.203 0.000 1.217 56 R HN 0.718 nan 8.270 nan 0.000 0.471 57 A N 0.764 123.766 122.820 0.303 0.000 2.524 57 A HA 0.526 4.863 4.320 0.030 0.000 0.250 57 A C 0.358 177.920 177.584 -0.037 0.000 1.078 57 A CA 0.841 52.916 52.037 0.062 0.000 0.761 57 A CB -0.058 18.944 19.000 0.003 0.000 1.012 57 A HN 0.713 nan 8.150 nan 0.000 0.500 58 G N 0.074 108.799 108.800 -0.124 0.000 2.684 58 G HA2 0.854 4.831 3.960 0.030 0.000 0.290 58 G HA3 0.854 4.831 3.960 0.030 0.000 0.290 58 G C -0.143 174.688 174.900 -0.113 0.000 1.425 58 G CA 0.130 45.156 45.100 -0.122 0.000 0.822 58 G HN 2.364 nan 8.290 nan 0.000 0.482 59 G N -1.884 106.877 108.800 -0.066 0.000 2.483 59 G HA2 0.420 4.397 3.960 0.030 0.000 0.521 59 G HA3 0.420 4.397 3.960 0.030 0.000 0.521 59 G C -0.062 174.798 174.900 -0.067 0.000 1.278 59 G CA 0.135 45.216 45.100 -0.032 0.000 0.965 59 G HN 2.267 nan 8.290 nan 0.000 0.504 60 C N -2.233 117.025 119.300 -0.070 0.000 2.614 60 C HA 0.770 5.248 4.460 0.030 0.000 0.320 60 C C 1.378 176.306 174.990 -0.103 0.000 1.200 60 C CA -0.149 58.833 59.018 -0.061 0.000 1.700 60 C CB 0.941 28.684 27.740 0.005 0.000 2.275 60 C HN 1.207 nan 8.230 nan 0.000 0.492 61 c N 1.073 119.637 118.600 -0.060 0.000 2.926 61 c HA 0.224 4.812 4.570 0.030 0.000 0.272 61 c C 0.931 175.076 174.090 0.091 0.000 1.249 61 c CA -0.121 56.198 56.329 -0.016 0.000 1.691 61 c CB -1.921 40.569 42.510 -0.035 0.000 1.983 61 c HN 1.002 nan 8.230 nan 0.000 0.615 62 N N 2.079 120.831 118.700 0.087 0.000 2.727 62 N HA -0.171 4.587 4.740 0.030 0.000 0.249 62 N C -0.839 174.730 175.510 0.098 0.000 1.048 62 N CA 1.572 54.693 53.050 0.118 0.000 0.714 62 N CB -0.903 37.700 38.487 0.194 0.000 0.959 62 N HN 0.652 nan 8.380 nan 0.000 0.544 63 D N -0.160 120.280 120.400 0.066 0.000 2.452 63 D HA 0.118 4.776 4.640 0.030 0.000 0.226 63 D C 0.818 177.138 176.300 0.034 0.000 1.366 63 D CA -0.377 53.655 54.000 0.054 0.000 0.986 63 D CB 0.922 41.757 40.800 0.059 0.000 1.420 63 D HN -0.175 nan 8.370 nan 0.000 0.583 64 E N 1.879 122.097 120.200 0.030 0.000 2.187 64 E HA -0.128 4.240 4.350 0.030 0.000 0.199 64 E C 1.592 178.201 176.600 0.015 0.000 1.004 64 E CA 1.082 57.494 56.400 0.020 0.000 0.813 64 E CB 0.095 29.806 29.700 0.019 0.000 0.736 64 E HN 0.638 nan 8.360 nan 0.000 0.468 65 G N -0.317 108.493 108.800 0.017 0.000 2.985 65 G HA2 0.185 4.163 3.960 0.030 0.000 0.209 65 G HA3 0.185 4.163 3.960 0.030 0.000 0.209 65 G C 0.655 175.559 174.900 0.008 0.000 1.165 65 G CA -0.082 45.025 45.100 0.012 0.000 0.776 65 G HN 0.034 nan 8.290 nan 0.000 0.541 66 L N -0.224 121.004 121.223 0.008 0.000 2.301 66 L HA 0.685 5.043 4.340 0.030 0.000 0.264 66 L C -0.606 176.255 176.870 -0.015 0.000 1.016 66 L CA -1.146 53.693 54.840 -0.001 0.000 0.821 66 L CB 2.316 44.380 42.059 0.008 0.000 1.346 66 L HN 0.243 nan 8.230 nan 0.000 0.429 67 E N -0.146 120.036 120.200 -0.031 0.000 2.343 67 E HA 0.272 4.640 4.350 0.030 0.000 0.278 67 E C -1.550 175.008 176.600 -0.070 0.000 0.910 67 E CA -0.840 55.534 56.400 -0.045 0.000 0.757 67 E CB 1.939 31.618 29.700 -0.036 0.000 1.218 67 E HN 0.512 nan 8.360 nan 0.000 0.435 68 c N 3.267 121.812 118.600 -0.091 0.000 2.624 68 c HA 0.448 5.035 4.570 0.030 0.000 0.397 68 c C -0.105 173.924 174.090 -0.102 0.000 1.331 68 c CA 0.151 56.407 56.329 -0.122 0.000 1.716 68 c CB -1.004 41.422 42.510 -0.139 0.000 2.452 68 c HN 0.514 nan 8.230 nan 0.000 0.586 69 V N 9.259 129.105 119.914 -0.113 0.000 2.925 69 V HA 0.567 4.705 4.120 0.030 0.000 0.311 69 V C -2.032 173.950 176.094 -0.186 0.000 1.104 69 V CA -1.300 60.922 62.300 -0.130 0.000 0.954 69 V CB 2.737 34.501 31.823 -0.098 0.000 1.022 69 V HN 0.770 nan 8.190 nan 0.000 0.427 70 P HA 0.166 nan 4.420 nan 0.000 0.271 70 P C 0.157 177.311 177.300 -0.242 0.000 1.216 70 P CA 0.164 62.994 63.100 -0.449 0.000 0.771 70 P CB 1.117 32.165 31.700 -1.087 0.000 0.864 71 T N -1.229 113.231 114.554 -0.158 0.000 2.959 71 T HA 0.180 4.548 4.350 0.030 0.000 0.254 71 T C 0.300 174.964 174.700 -0.060 0.000 1.003 71 T CA 0.010 62.056 62.100 -0.090 0.000 0.950 71 T CB 0.241 69.074 68.868 -0.058 0.000 1.090 71 T HN 0.467 nan 8.240 nan 0.000 0.503 72 E N 0.895 121.064 120.200 -0.053 0.000 2.316 72 E HA 0.341 4.708 4.350 0.030 0.000 0.254 72 E C -1.202 175.404 176.600 0.010 0.000 0.902 72 E CA -0.361 56.030 56.400 -0.015 0.000 0.801 72 E CB 1.466 31.165 29.700 -0.001 0.000 1.270 72 E HN 0.414 nan 8.360 nan 0.000 0.414 73 E N 1.260 121.474 120.200 0.023 0.000 2.259 73 E HA 0.668 5.036 4.350 0.030 0.000 0.257 73 E C -0.900 175.734 176.600 0.056 0.000 0.998 73 E CA -0.853 55.595 56.400 0.079 0.000 0.866 73 E CB 1.851 31.604 29.700 0.089 0.000 1.220 73 E HN 0.468 nan 8.360 nan 0.000 0.415 74 S N 0.401 116.139 115.700 0.062 0.000 2.680 74 S HA 0.252 4.740 4.470 0.030 0.000 0.284 74 S C -1.625 172.998 174.600 0.039 0.000 1.055 74 S CA -1.062 57.161 58.200 0.039 0.000 0.849 74 S CB 0.423 63.643 63.200 0.033 0.000 1.068 74 S HN 0.438 nan 8.310 nan 0.000 0.453 75 N N 0.487 119.204 118.700 0.029 0.000 2.489 75 N HA 0.770 5.528 4.740 0.030 0.000 0.284 75 N C -0.840 174.694 175.510 0.040 0.000 1.158 75 N CA -0.629 52.440 53.050 0.033 0.000 0.965 75 N CB 1.469 39.964 38.487 0.013 0.000 1.195 75 N HN 0.765 nan 8.380 nan 0.000 0.506 76 I N -0.262 120.347 120.570 0.066 0.000 2.689 76 I HA 0.454 4.641 4.170 0.030 0.000 0.299 76 I C -0.969 175.202 176.117 0.090 0.000 1.059 76 I CA -0.510 60.834 61.300 0.074 0.000 1.055 76 I CB 1.650 39.700 38.000 0.083 0.000 1.243 76 I HN 0.439 nan 8.210 nan 0.000 0.425 77 T N 7.519 122.112 114.554 0.066 0.000 2.794 77 T HA 0.631 4.998 4.350 0.030 0.000 0.280 77 T C -0.361 174.391 174.700 0.087 0.000 0.987 77 T CA -0.590 61.541 62.100 0.052 0.000 0.993 77 T CB 1.246 70.126 68.868 0.020 0.000 0.939 77 T HN 0.464 nan 8.240 nan 0.000 0.449 78 M N 1.846 121.514 119.600 0.113 0.000 2.593 78 M HA 0.378 4.876 4.480 0.030 0.000 0.290 78 M C -0.682 175.683 176.300 0.108 0.000 1.244 78 M CA -0.919 54.462 55.300 0.136 0.000 0.857 78 M CB 2.664 35.400 32.600 0.227 0.000 1.738 78 M HN 0.408 nan 8.290 nan 0.000 0.461 79 Q N 1.807 121.661 119.800 0.090 0.000 2.361 79 Q HA 0.473 4.830 4.340 0.030 0.000 0.250 79 Q C -1.387 174.672 176.000 0.099 0.000 1.023 79 Q CA -0.208 55.639 55.803 0.074 0.000 0.915 79 Q CB 0.678 29.448 28.738 0.054 0.000 1.238 79 Q HN 0.352 nan 8.270 nan 0.000 0.451 80 I N 2.759 123.398 120.570 0.114 0.000 2.406 80 I HA 0.195 4.383 4.170 0.030 0.000 0.290 80 I C -0.213 175.970 176.117 0.110 0.000 0.999 80 I CA -0.551 60.844 61.300 0.159 0.000 1.124 80 I CB 1.602 39.768 38.000 0.277 0.000 1.289 80 I HN 0.517 nan 8.210 nan 0.000 0.441 81 M N 6.809 126.463 119.600 0.091 0.000 2.435 81 M HA 0.127 4.625 4.480 0.030 0.000 0.338 81 M C 0.060 176.339 176.300 -0.035 0.000 1.628 81 M CA 0.493 55.810 55.300 0.028 0.000 1.215 81 M CB -0.771 31.849 32.600 0.034 0.000 1.905 81 M HN 0.372 nan 8.290 nan 0.000 0.457 82 R N 4.553 124.962 120.500 -0.152 0.000 2.407 82 R HA 0.703 5.061 4.340 0.030 0.000 0.303 82 R C -0.440 175.626 176.300 -0.389 0.000 0.981 82 R CA -0.573 55.317 56.100 -0.350 0.000 0.905 82 R CB 1.392 31.481 30.300 -0.353 0.000 1.099 82 R HN 0.599 nan 8.270 nan 0.000 0.459 83 I N 2.640 122.965 120.570 -0.408 0.000 2.537 83 I HA 0.186 4.374 4.170 0.030 0.000 0.276 83 I C -0.266 175.605 176.117 -0.409 0.000 1.063 83 I CA -0.949 60.190 61.300 -0.268 0.000 1.144 83 I CB 1.379 39.281 38.000 -0.163 0.000 1.252 83 I HN 0.380 nan 8.210 nan 0.000 0.480 84 K N 6.955 127.095 120.400 -0.433 0.000 2.436 84 K HA 0.193 4.531 4.320 0.030 0.000 0.275 84 K C -2.390 174.012 176.600 -0.330 0.000 0.999 84 K CA -0.866 55.039 56.287 -0.638 0.000 0.980 84 K CB 0.437 32.723 32.500 -0.356 0.000 0.919 84 K HN 0.122 nan 8.250 nan 0.000 0.484 85 P HA -0.021 nan 4.420 nan 0.000 0.263 85 P C -1.257 176.002 177.300 -0.068 0.000 1.195 85 P CA 0.624 63.610 63.100 -0.190 0.000 0.762 85 P CB 0.188 31.815 31.700 -0.122 0.000 0.799 86 H N 0.854 119.879 119.070 -0.077 0.000 2.819 86 H HA -0.189 4.385 4.556 0.030 0.000 0.315 86 H C 0.593 175.875 175.328 -0.077 0.000 1.242 86 H CA 0.807 56.817 56.048 -0.062 0.000 1.157 86 H CB -1.476 28.257 29.762 -0.049 0.000 1.451 86 H HN 0.542 nan 8.280 nan 0.000 0.430 87 Q N -0.187 119.610 119.800 -0.004 0.000 1.921 87 Q HA 0.279 4.637 4.340 0.030 0.000 0.192 87 Q C 0.664 176.599 176.000 -0.107 0.000 0.755 87 Q CA 0.476 56.246 55.803 -0.055 0.000 0.904 87 Q CB 1.258 29.959 28.738 -0.062 0.000 1.222 87 Q HN 0.687 nan 8.270 nan 0.000 0.417 88 G N 1.527 110.293 108.800 -0.056 0.000 2.707 88 G HA2 -0.259 3.719 3.960 0.030 0.000 0.686 88 G HA3 -0.259 3.719 3.960 0.030 0.000 0.686 88 G C -1.096 173.841 174.900 0.062 0.000 1.315 88 G CA -0.315 44.758 45.100 -0.044 0.000 0.832 88 G HN 0.190 nan 8.290 nan 0.000 0.573 89 Q N 0.713 120.551 119.800 0.064 0.000 2.456 89 Q HA 0.474 4.832 4.340 0.030 0.000 0.234 89 Q C 0.300 176.405 176.000 0.175 0.000 1.061 89 Q CA -0.515 55.357 55.803 0.116 0.000 0.896 89 Q CB -0.100 28.660 28.738 0.036 0.000 1.233 89 Q HN 0.760 nan 8.270 nan 0.000 0.506 90 H N 2.069 121.104 119.070 -0.058 0.000 2.476 90 H HA 0.394 4.968 4.556 0.030 0.000 0.328 90 H C -0.455 174.858 175.328 -0.024 0.000 1.073 90 H CA -1.038 54.987 56.048 -0.038 0.000 1.229 90 H CB 1.422 31.159 29.762 -0.042 0.000 1.432 90 H HN 0.492 nan 8.280 nan 0.000 0.477 91 I N 4.173 124.779 120.570 0.060 0.000 2.243 91 I HA 0.240 4.428 4.170 0.030 0.000 0.297 91 I C 0.267 176.390 176.117 0.009 0.000 1.161 91 I CA -0.038 61.273 61.300 0.018 0.000 1.298 91 I CB -0.598 37.422 38.000 0.034 0.000 1.475 91 I HN 0.850 nan 8.210 nan 0.000 0.561 92 G N 5.604 114.386 108.800 -0.030 0.000 2.476 92 G HA2 0.295 4.273 3.960 0.030 0.000 0.286 92 G HA3 0.295 4.273 3.960 0.030 0.000 0.286 92 G C -0.636 174.259 174.900 -0.009 0.000 1.177 92 G CA -0.545 44.541 45.100 -0.024 0.000 0.870 92 G HN 0.633 nan 8.290 nan 0.000 0.528 93 E N 0.274 120.464 120.200 -0.017 0.000 2.313 93 E HA 0.312 4.680 4.350 0.030 0.000 0.276 93 E C -0.251 176.303 176.600 -0.077 0.000 1.031 93 E CA 0.305 56.693 56.400 -0.020 0.000 0.857 93 E CB 1.307 30.998 29.700 -0.014 0.000 1.040 93 E HN 0.283 nan 8.360 nan 0.000 0.408 94 M N 1.303 120.836 119.600 -0.112 0.000 2.464 94 M HA 0.266 4.764 4.480 0.030 0.000 0.308 94 M C -0.641 175.409 176.300 -0.417 0.000 1.127 94 M CA -0.603 54.501 55.300 -0.326 0.000 0.913 94 M CB 2.433 34.752 32.600 -0.468 0.000 1.689 94 M HN 0.248 nan 8.290 nan 0.000 0.445 95 S N 2.076 117.531 115.700 -0.408 0.000 2.442 95 S HA 0.711 5.199 4.470 0.030 0.000 0.297 95 S C -1.250 173.109 174.600 -0.403 0.000 1.131 95 S CA -0.430 57.606 58.200 -0.273 0.000 1.092 95 S CB 0.369 63.507 63.200 -0.104 0.000 0.998 95 S HN 0.369 nan 8.310 nan 0.000 0.478 96 F N 2.127 122.106 119.950 0.048 0.000 2.532 96 F HA 0.488 5.032 4.527 0.030 0.000 0.321 96 F C -0.117 175.656 175.800 -0.046 0.000 1.089 96 F CA -1.222 56.776 58.000 -0.004 0.000 0.926 96 F CB 1.039 40.036 39.000 -0.005 0.000 1.168 96 F HN 0.301 nan 8.300 nan 0.000 0.459 97 L N 3.662 124.953 121.223 0.112 0.000 2.418 97 L HA 0.266 4.623 4.340 0.030 0.000 0.274 97 L C -0.280 176.567 176.870 -0.039 0.000 1.135 97 L CA 0.416 55.271 54.840 0.024 0.000 0.870 97 L CB -0.018 42.038 42.059 -0.005 0.000 1.154 97 L HN 0.580 nan 8.230 nan 0.000 0.462 98 Q N 3.722 123.514 119.800 -0.013 0.000 2.241 98 Q HA 0.387 4.745 4.340 0.030 0.000 0.262 98 Q C -1.147 174.881 176.000 0.046 0.000 1.014 98 Q CA -0.742 55.025 55.803 -0.060 0.000 0.885 98 Q CB 1.741 30.479 28.738 -0.000 0.000 1.311 98 Q HN 0.679 nan 8.270 nan 0.000 0.461 99 H N 1.023 120.083 119.070 -0.017 0.000 2.638 99 H HA 0.189 4.763 4.556 0.030 0.000 0.317 99 H C -0.070 175.248 175.328 -0.017 0.000 1.006 99 H CA -0.532 55.502 56.048 -0.022 0.000 1.222 99 H CB 1.099 30.838 29.762 -0.038 0.000 1.419 99 H HN 0.613 nan 8.280 nan 0.000 0.489 100 N N 2.052 120.818 118.700 0.110 0.000 2.250 100 N HA -0.027 4.731 4.740 0.030 0.000 0.181 100 N C -0.316 175.223 175.510 0.049 0.000 1.017 100 N CA 1.070 54.157 53.050 0.061 0.000 0.866 100 N CB 0.466 38.978 38.487 0.042 0.000 0.985 100 N HN 0.438 nan 8.380 nan 0.000 0.429 101 K N -0.862 119.558 120.400 0.035 0.000 2.508 101 K HA 0.773 5.110 4.320 0.030 0.000 0.260 101 K C -1.598 174.990 176.600 -0.019 0.000 0.949 101 K CA -0.878 55.420 56.287 0.017 0.000 0.834 101 K CB 2.779 35.286 32.500 0.011 0.000 1.365 101 K HN -0.004 nan 8.250 nan 0.000 0.437 102 A N 1.551 124.361 122.820 -0.018 0.000 2.572 102 A HA 0.712 5.049 4.320 0.030 0.000 0.295 102 A C -1.632 175.924 177.584 -0.047 0.000 1.072 102 A CA -0.630 51.370 52.037 -0.062 0.000 0.691 102 A CB 1.591 20.548 19.000 -0.071 0.000 1.291 102 A HN 0.831 nan 8.150 nan 0.000 0.404 103 E N -0.430 119.725 120.200 -0.075 0.000 2.429 103 E HA 0.470 4.838 4.350 0.030 0.000 0.280 103 E C -1.288 175.256 176.600 -0.093 0.000 1.068 103 E CA -0.865 55.495 56.400 -0.067 0.000 0.837 103 E CB 0.948 30.644 29.700 -0.006 0.000 1.357 103 E HN 0.580 nan 8.360 nan 0.000 0.455 104 c N 1.512 120.062 118.600 -0.084 0.000 2.585 104 c HA 0.565 5.153 4.570 0.030 0.000 0.406 104 c C -0.041 174.033 174.090 -0.026 0.000 1.312 104 c CA -0.367 55.920 56.329 -0.069 0.000 1.924 104 c CB -0.750 41.737 42.510 -0.040 0.000 2.578 104 c HN 0.401 nan 8.230 nan 0.000 0.580 105 R N 2.498 122.978 120.500 -0.032 0.000 2.837 105 R HA 0.482 4.840 4.340 0.030 0.000 0.271 105 R C -2.969 173.322 176.300 -0.015 0.000 0.993 105 R CA -2.439 53.648 56.100 -0.021 0.000 0.931 105 R CB 0.856 31.138 30.300 -0.030 0.000 1.206 105 R HN 0.291 nan 8.270 nan 0.000 0.474 106 P HA 0.033 nan 4.420 nan 0.000 0.264 106 P C -0.130 177.164 177.300 -0.011 0.000 1.193 106 P CA 0.238 63.335 63.100 -0.005 0.000 0.763 106 P CB 0.530 32.229 31.700 -0.003 0.000 0.810 107 K N 0.000 120.395 120.400 -0.009 0.000 2.780 107 K HA 0.000 4.338 4.320 0.030 0.000 0.191 107 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 107 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543