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 1a5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 E N 2.225 122.415 120.200 -0.016 0.000 2.271 2 E HA -0.130 4.220 4.350 0.000 0.000 0.223 2 E C -0.973 175.618 176.600 -0.016 0.000 1.223 2 E CA 0.443 56.835 56.400 -0.014 0.000 0.704 2 E CB -1.743 27.949 29.700 -0.012 0.000 1.194 2 E HN 0.470 nan 8.360 nan 0.000 0.375 3 L N 0.918 122.130 121.223 -0.017 0.000 2.462 3 L HA 0.151 4.491 4.340 0.000 0.000 0.272 3 L C 1.418 178.280 176.870 -0.013 0.000 1.166 3 L CA 0.401 55.229 54.840 -0.019 0.000 0.880 3 L CB 0.134 42.180 42.059 -0.022 0.000 1.142 3 L HN 0.285 nan 8.230 nan 0.000 0.473 4 T N 0.177 114.723 114.554 -0.013 0.000 2.816 4 T HA 0.255 4.605 4.350 0.000 0.000 0.282 4 T C -1.838 172.858 174.700 -0.007 0.000 0.993 4 T CA -1.737 60.359 62.100 -0.008 0.000 0.994 4 T CB 1.265 70.129 68.868 -0.007 0.000 1.025 4 T HN 0.313 nan 8.240 nan 0.000 0.529 5 P HA -0.110 nan 4.420 nan 0.000 0.216 5 P C 1.775 179.075 177.300 0.000 0.000 1.150 5 P CA 0.959 64.059 63.100 -0.001 0.000 0.837 5 P CB -0.032 31.669 31.700 0.002 0.000 0.786 6 R N 0.380 120.879 120.500 -0.000 0.000 2.115 6 R HA -0.089 4.251 4.340 0.000 0.000 0.230 6 R C 1.646 177.943 176.300 -0.005 0.000 1.111 6 R CA 1.482 57.583 56.100 0.001 0.000 0.976 6 R CB -1.128 29.173 30.300 0.003 0.000 0.870 6 R HN 0.225 nan 8.270 nan 0.000 0.445 7 E N 1.158 121.351 120.200 -0.012 0.000 2.107 7 E HA -0.069 4.281 4.350 0.000 0.000 0.191 7 E C 1.847 178.434 176.600 -0.021 0.000 0.982 7 E CA 1.014 57.400 56.400 -0.023 0.000 0.809 7 E CB 0.116 29.798 29.700 -0.030 0.000 0.756 7 E HN 0.400 nan 8.360 nan 0.000 0.459 8 K N 0.610 121.003 120.400 -0.012 0.000 2.217 8 K HA -0.125 4.195 4.320 0.000 0.000 0.202 8 K C 1.646 178.249 176.600 0.006 0.000 1.051 8 K CA 1.070 57.354 56.287 -0.005 0.000 0.952 8 K CB 0.040 32.538 32.500 -0.003 0.000 0.736 8 K HN 0.003 nan 8.250 nan 0.000 0.453 9 D N 1.163 121.567 120.400 0.007 0.000 2.117 9 D HA -0.104 4.536 4.640 0.000 0.000 0.198 9 D C 1.602 177.915 176.300 0.022 0.000 0.982 9 D CA 1.090 55.099 54.000 0.014 0.000 0.828 9 D CB 0.251 41.059 40.800 0.012 0.000 0.967 9 D HN -0.085 nan 8.370 nan 0.000 0.464 10 K N 0.074 120.484 120.400 0.016 0.000 2.283 10 K HA -0.018 4.302 4.320 0.000 0.000 0.202 10 K C 2.137 178.772 176.600 0.057 0.000 1.048 10 K CA 0.142 56.445 56.287 0.027 0.000 0.948 10 K CB -0.113 32.389 32.500 0.005 0.000 0.742 10 K HN 0.329 nan 8.250 nan 0.000 0.458 11 L N 0.660 121.907 121.223 0.041 0.000 2.217 11 L HA -0.085 4.255 4.340 0.000 0.000 0.211 11 L C 2.341 179.290 176.870 0.131 0.000 1.107 11 L CA 0.440 55.327 54.840 0.077 0.000 0.783 11 L CB -0.218 41.859 42.059 0.029 0.000 0.919 11 L HN 0.137 nan 8.230 nan 0.000 0.442 12 L N -0.711 120.560 121.223 0.080 0.000 2.072 12 L HA -0.205 4.135 4.340 0.000 0.000 0.205 12 L C 2.424 179.333 176.870 0.065 0.000 1.079 12 L CA 0.875 55.752 54.840 0.063 0.000 0.752 12 L CB 0.029 42.110 42.059 0.038 0.000 0.906 12 L HN 0.193 nan 8.230 nan 0.000 0.436 13 L N -0.528 120.739 121.223 0.073 0.000 1.994 13 L HA -0.229 4.111 4.340 0.000 0.000 0.208 13 L C 2.272 179.194 176.870 0.086 0.000 1.071 13 L CA 1.927 56.803 54.840 0.060 0.000 0.745 13 L CB -0.969 41.123 42.059 0.056 0.000 0.892 13 L HN 0.321 nan 8.230 nan 0.000 0.431 14 F N 0.243 120.184 119.950 -0.015 0.000 2.065 14 F HA -0.295 4.232 4.527 0.000 0.000 0.298 14 F C 2.293 178.087 175.800 -0.011 0.000 1.112 14 F CA 2.498 60.489 58.000 -0.014 0.000 1.212 14 F CB -0.867 38.123 39.000 -0.017 0.000 0.975 14 F HN 0.129 nan 8.300 nan 0.000 0.476 15 T N 0.622 115.205 114.554 0.048 0.000 2.788 15 T HA -0.138 4.212 4.350 0.000 0.000 0.268 15 T C 2.198 176.833 174.700 -0.108 0.000 1.044 15 T CA 1.319 63.380 62.100 -0.064 0.000 1.139 15 T CB -0.866 68.038 68.868 0.060 0.000 0.867 15 T HN 0.396 nan 8.240 nan 0.000 0.454 16 A N 1.362 124.146 122.820 -0.060 0.000 1.972 16 A HA 0.172 4.492 4.320 0.000 0.000 0.219 16 A C 2.594 180.118 177.584 -0.100 0.000 1.169 16 A CA 1.710 53.710 52.037 -0.062 0.000 0.635 16 A CB -0.925 18.052 19.000 -0.039 0.000 0.810 16 A HN 0.513 nan 8.150 nan 0.000 0.446 17 A N -0.366 122.370 122.820 -0.139 0.000 1.968 17 A HA 0.081 4.401 4.320 0.000 0.000 0.217 17 A C 2.083 179.542 177.584 -0.209 0.000 1.169 17 A CA 1.163 53.104 52.037 -0.159 0.000 0.638 17 A CB -0.476 18.431 19.000 -0.155 0.000 0.812 17 A HN 0.463 nan 8.150 nan 0.000 0.446 18 L N -0.339 120.701 121.223 -0.305 0.000 2.083 18 L HA -0.164 4.176 4.340 0.000 0.000 0.209 18 L C 2.486 179.267 176.870 -0.149 0.000 1.083 18 L CA 1.041 55.718 54.840 -0.272 0.000 0.752 18 L CB -0.625 41.249 42.059 -0.309 0.000 0.899 18 L HN 0.265 nan 8.230 nan 0.000 0.433 19 V N 0.133 119.975 119.914 -0.119 0.000 2.261 19 V HA -0.284 3.836 4.120 0.000 0.000 0.246 19 V C 2.790 178.844 176.094 -0.067 0.000 1.047 19 V CA 1.878 64.132 62.300 -0.076 0.000 1.015 19 V CB -1.044 30.744 31.823 -0.059 0.000 0.642 19 V HN 0.472 nan 8.190 nan 0.000 0.446 20 A N -0.307 122.469 122.820 -0.074 0.000 1.902 20 A HA -0.290 4.030 4.320 0.000 0.000 0.217 20 A C 2.314 179.863 177.584 -0.058 0.000 1.181 20 A CA 2.055 54.055 52.037 -0.062 0.000 0.623 20 A CB -0.610 18.349 19.000 -0.067 0.000 0.818 20 A HN 0.641 nan 8.150 nan 0.000 0.443 21 E N -0.290 119.867 120.200 -0.071 0.000 2.085 21 E HA -0.249 4.101 4.350 0.000 0.000 0.194 21 E C 2.234 178.805 176.600 -0.048 0.000 0.994 21 E CA 1.368 57.731 56.400 -0.061 0.000 0.801 21 E CB -0.105 29.548 29.700 -0.079 0.000 0.743 21 E HN 0.621 nan 8.360 nan 0.000 0.453 22 R N -0.268 120.201 120.500 -0.052 0.000 2.090 22 R HA -0.014 4.326 4.340 0.000 0.000 0.228 22 R C 2.592 178.874 176.300 -0.030 0.000 1.110 22 R CA 1.219 57.295 56.100 -0.039 0.000 0.973 22 R CB -0.071 30.206 30.300 -0.040 0.000 0.869 22 R HN 0.107 nan 8.270 nan 0.000 0.440 23 R N 0.246 120.727 120.500 -0.032 0.000 2.092 23 R HA -0.086 4.254 4.340 0.000 0.000 0.231 23 R C 2.219 178.506 176.300 -0.023 0.000 1.119 23 R CA 0.886 56.971 56.100 -0.025 0.000 0.970 23 R CB -0.386 29.899 30.300 -0.025 0.000 0.864 23 R HN 0.097 nan 8.270 nan 0.000 0.440 24 L N 0.941 122.148 121.223 -0.027 0.000 2.083 24 L HA -0.087 4.253 4.340 0.000 0.000 0.209 24 L C 2.232 179.090 176.870 -0.020 0.000 1.083 24 L CA 1.832 56.657 54.840 -0.025 0.000 0.752 24 L CB -0.557 41.483 42.059 -0.030 0.000 0.899 24 L HN 0.127 nan 8.230 nan 0.000 0.433 25 A N -0.437 122.371 122.820 -0.021 0.000 1.940 25 A HA -0.211 4.109 4.320 0.000 0.000 0.219 25 A C 2.346 179.922 177.584 -0.013 0.000 1.176 25 A CA 1.671 53.698 52.037 -0.016 0.000 0.631 25 A CB -0.576 18.414 19.000 -0.017 0.000 0.814 25 A HN 0.517 nan 8.150 nan 0.000 0.446 26 R N -1.347 119.145 120.500 -0.014 0.000 2.316 26 R HA 0.083 4.423 4.340 0.000 0.000 0.202 26 R C 1.166 177.460 176.300 -0.010 0.000 1.029 26 R CA 0.596 56.689 56.100 -0.011 0.000 1.018 26 R CB -0.260 30.033 30.300 -0.011 0.000 0.888 26 R HN 0.773 nan 8.270 nan 0.000 0.471 27 G N 1.067 109.861 108.800 -0.011 0.000 2.142 27 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 27 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 27 G C -0.010 174.885 174.900 -0.009 0.000 1.015 27 G CA -0.334 44.760 45.100 -0.010 0.000 0.716 27 G HN 0.135 nan 8.290 nan 0.000 0.508 28 L N -0.385 120.832 121.223 -0.011 0.000 2.399 28 L HA 0.471 4.811 4.340 0.000 0.000 0.266 28 L C 0.956 177.821 176.870 -0.009 0.000 1.114 28 L CA -0.676 54.158 54.840 -0.009 0.000 0.804 28 L CB 0.915 42.969 42.059 -0.010 0.000 1.146 28 L HN -0.005 nan 8.230 nan 0.000 0.451 29 K N 2.771 123.168 120.400 -0.006 0.000 2.284 29 K HA 0.373 4.693 4.320 0.000 0.000 0.287 29 K C -0.659 175.939 176.600 -0.004 0.000 1.081 29 K CA -0.334 55.950 56.287 -0.005 0.000 0.910 29 K CB 0.668 33.167 32.500 -0.001 0.000 1.088 29 K HN 0.395 nan 8.250 nan 0.000 0.478 30 L N 3.383 124.601 121.223 -0.008 0.000 2.483 30 L HA -0.028 4.312 4.340 0.000 0.000 0.276 30 L C 0.956 177.829 176.870 0.005 0.000 1.213 30 L CA -0.280 54.554 54.840 -0.010 0.000 0.843 30 L CB -0.098 41.947 42.059 -0.024 0.000 1.107 30 L HN 0.743 nan 8.230 nan 0.000 0.487 31 N N 0.695 119.402 118.700 0.012 0.000 2.514 31 N HA -0.010 4.730 4.740 0.000 0.000 0.299 31 N C 0.653 176.204 175.510 0.068 0.000 1.292 31 N CA -0.316 52.763 53.050 0.047 0.000 0.963 31 N CB -0.047 38.471 38.487 0.053 0.000 1.124 31 N HN 0.555 nan 8.380 nan 0.000 0.580 32 Y N 0.460 120.754 120.300 -0.009 0.000 2.070 32 Y HA 0.045 4.595 4.550 0.000 0.000 0.279 32 Y C -0.896 175.000 175.900 -0.008 0.000 1.134 32 Y CA 2.196 60.291 58.100 -0.008 0.000 1.113 32 Y CB -1.399 37.058 38.460 -0.005 0.000 0.981 32 Y HN 0.465 nan 8.280 nan 0.000 0.487 33 P HA -0.167 nan 4.420 nan 0.000 0.218 33 P C 0.856 178.041 177.300 -0.192 0.000 1.149 33 P CA 2.094 65.036 63.100 -0.262 0.000 0.817 33 P CB -0.051 31.621 31.700 -0.048 0.000 0.785 34 E N 0.064 120.198 120.200 -0.110 0.000 2.077 34 E HA -0.100 4.250 4.350 0.000 0.000 0.193 34 E C 2.348 178.885 176.600 -0.105 0.000 0.989 34 E CA 1.286 57.634 56.400 -0.087 0.000 0.800 34 E CB -0.399 29.271 29.700 -0.051 0.000 0.746 34 E HN 0.210 nan 8.360 nan 0.000 0.452 35 S N 0.413 116.043 115.700 -0.117 0.000 2.356 35 S HA -0.144 4.326 4.470 0.000 0.000 0.223 35 S C 2.223 176.741 174.600 -0.136 0.000 1.032 35 S CA 1.028 59.162 58.200 -0.109 0.000 1.005 35 S CB -0.207 62.942 63.200 -0.084 0.000 0.867 35 S HN 0.057 nan 8.310 nan 0.000 0.449 36 V N 2.039 121.817 119.914 -0.227 0.000 2.287 36 V HA -0.227 3.893 4.120 0.000 0.000 0.248 36 V C 2.641 178.661 176.094 -0.124 0.000 1.053 36 V CA 1.786 63.960 62.300 -0.209 0.000 1.027 36 V CB -1.242 30.369 31.823 -0.354 0.000 0.646 36 V HN 0.546 nan 8.190 nan 0.000 0.447 37 A N -0.423 122.323 122.820 -0.123 0.000 1.902 37 A HA -0.196 4.124 4.320 0.000 0.000 0.217 37 A C 2.173 179.729 177.584 -0.047 0.000 1.181 37 A CA 2.098 54.091 52.037 -0.074 0.000 0.623 37 A CB -0.571 18.382 19.000 -0.079 0.000 0.818 37 A HN 0.444 nan 8.150 nan 0.000 0.443 38 L N -0.019 121.171 121.223 -0.056 0.000 2.017 38 L HA -0.104 4.236 4.340 0.000 0.000 0.208 38 L C 2.289 179.168 176.870 0.015 0.000 1.073 38 L CA 1.816 56.638 54.840 -0.032 0.000 0.745 38 L CB -0.339 41.690 42.059 -0.050 0.000 0.894 38 L HN 0.450 nan 8.230 nan 0.000 0.432 39 I N -1.520 119.046 120.570 -0.005 0.000 2.315 39 I HA -0.248 3.922 4.170 0.000 0.000 0.248 39 I C 2.345 178.532 176.117 0.117 0.000 1.117 39 I CA 1.086 62.406 61.300 0.034 0.000 1.404 39 I CB -0.437 37.551 38.000 -0.021 0.000 1.071 39 I HN 0.187 nan 8.210 nan 0.000 0.419 40 S N 0.992 116.725 115.700 0.056 0.000 2.356 40 S HA -0.158 4.312 4.470 0.000 0.000 0.223 40 S C 2.324 176.970 174.600 0.077 0.000 1.032 40 S CA 1.376 59.610 58.200 0.056 0.000 1.005 40 S CB -0.391 62.819 63.200 0.017 0.000 0.867 40 S HN 0.539 nan 8.310 nan 0.000 0.449 41 A N 1.125 123.992 122.820 0.078 0.000 1.940 41 A HA -0.112 4.208 4.320 0.000 0.000 0.219 41 A C 1.892 179.540 177.584 0.106 0.000 1.176 41 A CA 1.587 53.679 52.037 0.091 0.000 0.631 41 A CB -0.915 18.125 19.000 0.067 0.000 0.814 41 A HN 0.507 nan 8.150 nan 0.000 0.446 42 F N 0.822 120.772 119.950 -0.001 0.000 2.069 42 F HA -0.210 4.317 4.527 0.000 0.000 0.298 42 F C 1.937 177.735 175.800 -0.002 0.000 1.113 42 F CA 1.992 59.993 58.000 0.001 0.000 1.214 42 F CB -0.344 38.656 39.000 -0.001 0.000 0.978 42 F HN 0.193 nan 8.300 nan 0.000 0.474 43 I N 0.066 120.627 120.570 -0.015 0.000 2.208 43 I HA -0.372 3.798 4.170 0.000 0.000 0.245 43 I C 2.504 178.505 176.117 -0.193 0.000 1.097 43 I CA 1.609 62.839 61.300 -0.116 0.000 1.363 43 I CB -0.504 37.536 38.000 0.067 0.000 1.051 43 I HN 0.258 nan 8.210 nan 0.000 0.413 44 M N -0.203 119.322 119.600 -0.125 0.000 2.117 44 M HA -0.186 4.294 4.480 0.000 0.000 0.262 44 M C 2.133 178.302 176.300 -0.218 0.000 1.065 44 M CA 1.548 56.755 55.300 -0.156 0.000 1.114 44 M CB -0.463 32.099 32.600 -0.063 0.000 1.361 44 M HN 0.160 nan 8.290 nan 0.000 0.408 45 E N 0.138 120.221 120.200 -0.195 0.000 2.208 45 E HA -0.052 4.298 4.350 0.000 0.000 0.193 45 E C 2.116 178.549 176.600 -0.278 0.000 0.988 45 E CA 1.194 57.477 56.400 -0.195 0.000 0.828 45 E CB -0.503 29.119 29.700 -0.130 0.000 0.763 45 E HN 0.585 nan 8.360 nan 0.000 0.478 46 G N 1.376 109.942 108.800 -0.391 0.000 2.421 46 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 46 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 46 G C 1.752 176.459 174.900 -0.322 0.000 1.171 46 G CA 1.191 46.070 45.100 -0.369 0.000 0.775 46 G HN 0.391 nan 8.290 nan 0.000 0.543 47 A N 0.775 123.294 122.820 -0.502 0.000 1.902 47 A HA -0.023 4.297 4.320 0.000 0.000 0.217 47 A C 2.337 179.614 177.584 -0.511 0.000 1.181 47 A CA 2.147 53.635 52.037 -0.914 0.000 0.623 47 A CB -0.402 17.674 19.000 -1.541 0.000 0.818 47 A HN 0.312 nan 8.150 nan 0.000 0.443 48 R N 0.490 120.781 120.500 -0.349 0.000 2.096 48 R HA -0.119 4.221 4.340 0.000 0.000 0.235 48 R C 1.047 177.255 176.300 -0.153 0.000 1.127 48 R CA 1.948 57.919 56.100 -0.215 0.000 0.968 48 R CB -0.688 29.511 30.300 -0.169 0.000 0.861 48 R HN 0.451 nan 8.270 nan 0.000 0.440 49 D N -1.210 119.098 120.400 -0.153 0.000 2.312 49 D HA 0.069 4.709 4.640 0.000 0.000 0.211 49 D C 0.919 177.180 176.300 -0.064 0.000 0.964 49 D CA 1.492 55.433 54.000 -0.097 0.000 0.877 49 D CB 0.141 40.883 40.800 -0.098 0.000 0.924 49 D HN 0.501 nan 8.370 nan 0.000 0.515 50 G N 0.432 109.190 108.800 -0.071 0.000 2.163 50 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 50 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 50 G C 0.262 175.201 174.900 0.065 0.000 0.991 50 G CA -0.300 44.804 45.100 0.007 0.000 0.653 50 G HN 0.255 nan 8.290 nan 0.000 0.518 51 K N 1.294 121.720 120.400 0.043 0.000 2.319 51 K HA 0.441 4.761 4.320 0.000 0.000 0.265 51 K C 1.216 177.959 176.600 0.238 0.000 1.000 51 K CA 0.491 56.833 56.287 0.092 0.000 0.943 51 K CB 0.742 33.266 32.500 0.040 0.000 0.950 51 K HN 0.512 nan 8.250 nan 0.000 0.485 52 S N 0.193 115.992 115.700 0.166 0.000 2.614 52 S HA 0.063 4.533 4.470 0.000 0.000 0.265 52 S C 1.438 176.107 174.600 0.114 0.000 1.303 52 S CA -0.974 57.298 58.200 0.120 0.000 1.000 52 S CB 1.227 64.449 63.200 0.037 0.000 0.935 52 S HN 0.334 nan 8.310 nan 0.000 0.551 53 V N 1.889 121.739 119.914 -0.107 0.000 2.287 53 V HA -0.211 3.909 4.120 0.000 0.000 0.248 53 V C 2.976 179.073 176.094 0.005 0.000 1.053 53 V CA 2.450 64.681 62.300 -0.116 0.000 1.027 53 V CB -1.770 29.875 31.823 -0.297 0.000 0.646 53 V HN 1.036 nan 8.190 nan 0.000 0.447 54 A N -0.474 122.343 122.820 -0.006 0.000 1.908 54 A HA -0.244 4.076 4.320 0.000 0.000 0.218 54 A C 2.480 180.100 177.584 0.060 0.000 1.181 54 A CA 2.469 54.521 52.037 0.025 0.000 0.627 54 A CB -0.732 18.277 19.000 0.014 0.000 0.818 54 A HN 0.531 nan 8.150 nan 0.000 0.445 55 S N -0.209 115.534 115.700 0.072 0.000 2.355 55 S HA -0.068 4.402 4.470 0.000 0.000 0.222 55 S C 1.822 176.498 174.600 0.127 0.000 1.031 55 S CA 1.435 59.691 58.200 0.094 0.000 0.993 55 S CB -0.452 62.801 63.200 0.089 0.000 0.859 55 S HN 0.507 nan 8.310 nan 0.000 0.453 56 L N 0.992 122.297 121.223 0.136 0.000 2.083 56 L HA -0.067 4.273 4.340 0.000 0.000 0.209 56 L C 2.436 179.400 176.870 0.156 0.000 1.083 56 L CA 1.017 55.955 54.840 0.164 0.000 0.752 56 L CB -0.548 41.610 42.059 0.165 0.000 0.899 56 L HN 0.338 nan 8.230 nan 0.000 0.433 57 M N -0.726 118.942 119.600 0.112 0.000 2.346 57 M HA -0.216 4.264 4.480 0.000 0.000 0.263 57 M C 2.061 178.415 176.300 0.089 0.000 1.064 57 M CA 1.425 56.776 55.300 0.084 0.000 1.083 57 M CB -0.215 32.427 32.600 0.069 0.000 1.399 57 M HN 0.202 nan 8.290 nan 0.000 0.435 58 E N 0.804 121.073 120.200 0.115 0.000 2.065 58 E HA -0.068 4.282 4.350 0.000 0.000 0.191 58 E C 1.567 178.274 176.600 0.178 0.000 0.960 58 E CA 1.153 57.632 56.400 0.131 0.000 0.824 58 E CB -0.064 29.722 29.700 0.144 0.000 0.793 58 E HN 0.401 nan 8.360 nan 0.000 0.459 59 E N -0.062 120.283 120.200 0.241 0.000 2.160 59 E HA -0.134 4.216 4.350 0.000 0.000 0.195 59 E C 1.863 178.595 176.600 0.220 0.000 0.991 59 E CA 0.885 57.478 56.400 0.322 0.000 0.810 59 E CB -0.297 29.647 29.700 0.407 0.000 0.742 59 E HN 0.448 nan 8.360 nan 0.000 0.466 60 G N 1.027 109.955 108.800 0.213 0.000 2.498 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 60 G C 1.374 176.216 174.900 -0.097 0.000 1.119 60 G CA 0.138 45.298 45.100 0.100 0.000 0.766 60 G HN 0.150 nan 8.290 nan 0.000 0.552 61 R N -0.293 120.091 120.500 -0.193 0.000 2.310 61 R HA 0.139 4.479 4.340 0.000 0.000 0.202 61 R C 0.399 176.349 176.300 -0.583 0.000 0.933 61 R CA 0.185 56.061 56.100 -0.373 0.000 1.054 61 R CB 0.147 30.188 30.300 -0.431 0.000 0.985 61 R HN 0.373 nan 8.270 nan 0.000 0.489 62 H N -0.660 118.350 119.070 -0.099 0.000 2.510 62 H HA 0.176 4.732 4.556 0.000 0.000 0.266 62 H C 1.168 176.372 175.328 -0.207 0.000 1.146 62 H CA -0.122 55.856 56.048 -0.116 0.000 0.993 62 H CB 0.844 30.563 29.762 -0.072 0.000 1.727 62 H HN -0.069 nan 8.280 nan 0.000 0.590 63 V N 0.190 119.966 119.914 -0.231 0.000 2.500 63 V HA 0.052 4.172 4.120 0.000 0.000 0.243 63 V C 0.940 176.932 176.094 -0.169 0.000 1.039 63 V CA 1.068 63.175 62.300 -0.321 0.000 1.053 63 V CB 0.406 31.954 31.823 -0.458 0.000 0.695 63 V HN 0.134 nan 8.190 nan 0.000 0.463 64 L N 0.141 121.290 121.223 -0.124 0.000 2.401 64 L HA 0.537 4.877 4.340 0.000 0.000 0.266 64 L C -0.105 176.734 176.870 -0.052 0.000 0.991 64 L CA -0.328 54.466 54.840 -0.077 0.000 0.818 64 L CB 2.379 44.395 42.059 -0.071 0.000 1.321 64 L HN 0.214 nan 8.230 nan 0.000 0.413 65 T N -2.390 112.146 114.554 -0.031 0.000 2.948 65 T HA 0.336 4.686 4.350 0.000 0.000 0.285 65 T C 0.857 175.550 174.700 -0.013 0.000 1.019 65 T CA -0.739 61.351 62.100 -0.016 0.000 1.013 65 T CB 1.812 70.678 68.868 -0.003 0.000 1.117 65 T HN 0.646 nan 8.240 nan 0.000 0.533 66 R N 0.592 121.088 120.500 -0.006 0.000 2.159 66 R HA -0.118 4.222 4.340 0.000 0.000 0.237 66 R C 2.042 178.341 176.300 -0.001 0.000 1.131 66 R CA 1.815 57.914 56.100 -0.002 0.000 0.982 66 R CB -0.153 30.148 30.300 0.001 0.000 0.868 66 R HN 0.874 nan 8.270 nan 0.000 0.453 67 E N -0.293 119.905 120.200 -0.002 0.000 2.489 67 E HA -0.137 4.213 4.350 0.000 0.000 0.193 67 E C 0.790 177.387 176.600 -0.005 0.000 1.057 67 E CA 0.514 56.912 56.400 -0.002 0.000 0.866 67 E CB 0.261 29.960 29.700 -0.002 0.000 0.916 67 E HN 0.515 nan 8.360 nan 0.000 0.500 68 Q N 0.881 120.676 119.800 -0.009 0.000 2.282 68 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 68 Q C 0.690 176.684 176.000 -0.011 0.000 0.878 68 Q CA 0.129 55.925 55.803 -0.012 0.000 0.944 68 Q CB 1.422 30.148 28.738 -0.020 0.000 1.100 68 Q HN 0.260 nan 8.270 nan 0.000 0.509 69 V N -3.213 116.698 119.914 -0.006 0.000 3.046 69 V HA 0.510 4.630 4.120 0.000 0.000 0.316 69 V C -0.075 176.023 176.094 0.008 0.000 1.104 69 V CA -1.320 60.980 62.300 0.001 0.000 1.006 69 V CB 1.722 33.547 31.823 0.004 0.000 1.058 69 V HN 0.020 nan 8.190 nan 0.000 0.440 70 M N 1.699 121.307 119.600 0.015 0.000 2.240 70 M HA 0.252 4.732 4.480 0.000 0.000 0.317 70 M C 0.510 176.821 176.300 0.017 0.000 1.087 70 M CA 0.319 55.629 55.300 0.016 0.000 1.176 70 M CB 0.189 32.802 32.600 0.022 0.000 1.439 70 M HN 0.946 nan 8.290 nan 0.000 0.452 71 E N 0.340 120.547 120.200 0.012 0.000 2.413 71 E HA 0.133 4.483 4.350 0.000 0.000 0.263 71 E C 0.968 177.575 176.600 0.012 0.000 1.015 71 E CA 0.923 57.329 56.400 0.010 0.000 0.916 71 E CB 0.345 30.048 29.700 0.006 0.000 0.947 71 E HN 0.794 nan 8.360 nan 0.000 0.440 72 G N 2.622 111.429 108.800 0.011 0.000 2.320 72 G HA2 -0.351 3.609 3.960 0.000 0.000 0.242 72 G HA3 -0.351 3.609 3.960 0.000 0.000 0.242 72 G C 0.988 175.902 174.900 0.022 0.000 1.033 72 G CA 0.286 45.391 45.100 0.009 0.000 0.620 72 G HN 0.497 nan 8.290 nan 0.000 0.517 73 V N 2.323 122.262 119.914 0.040 0.000 2.287 73 V HA -0.146 3.974 4.120 0.000 0.000 0.248 73 V C 0.796 176.937 176.094 0.079 0.000 1.053 73 V CA 2.995 65.343 62.300 0.080 0.000 1.027 73 V CB -1.140 30.733 31.823 0.084 0.000 0.646 73 V HN 0.434 nan 8.190 nan 0.000 0.447 74 P HA -0.142 nan 4.420 nan 0.000 0.216 74 P C 1.382 178.706 177.300 0.041 0.000 1.150 74 P CA 1.289 64.411 63.100 0.036 0.000 0.837 74 P CB -0.006 31.705 31.700 0.019 0.000 0.786 75 E N -1.595 118.624 120.200 0.032 0.000 2.358 75 E HA 0.007 4.357 4.350 0.000 0.000 0.195 75 E C 1.670 178.286 176.600 0.026 0.000 1.010 75 E CA 0.798 57.212 56.400 0.024 0.000 0.856 75 E CB -0.711 28.995 29.700 0.010 0.000 0.795 75 E HN 0.298 nan 8.360 nan 0.000 0.504 76 M N -0.188 119.436 119.600 0.040 0.000 2.618 76 M HA 0.145 4.625 4.480 0.000 0.000 0.240 76 M C -0.026 176.353 176.300 0.133 0.000 1.123 76 M CA 0.613 55.926 55.300 0.021 0.000 1.060 76 M CB 0.501 33.074 32.600 -0.045 0.000 1.535 76 M HN -0.052 nan 8.290 nan 0.000 0.507 77 I N 1.274 121.926 120.570 0.137 0.000 2.782 77 I HA 0.174 4.344 4.170 0.000 0.000 0.279 77 I C -1.695 174.468 176.117 0.078 0.000 1.247 77 I CA -1.296 60.088 61.300 0.140 0.000 1.062 77 I CB 0.896 38.967 38.000 0.119 0.000 1.421 77 I HN -0.093 nan 8.210 nan 0.000 0.558 78 P HA -0.080 nan 4.420 nan 0.000 0.226 78 P C -0.363 176.982 177.300 0.075 0.000 1.153 78 P CA 1.285 64.426 63.100 0.068 0.000 0.777 78 P CB -0.010 31.730 31.700 0.066 0.000 0.794 79 D N -2.298 118.130 120.400 0.047 0.000 2.710 79 D HA 0.474 5.114 4.640 0.000 0.000 0.276 79 D C -1.304 174.982 176.300 -0.022 0.000 1.267 79 D CA -0.796 53.196 54.000 -0.013 0.000 0.772 79 D CB 0.361 41.125 40.800 -0.060 0.000 1.299 79 D HN -0.179 nan 8.370 nan 0.000 0.421 80 I N 0.044 120.577 120.570 -0.061 0.000 2.619 80 I HA 0.359 4.529 4.170 0.000 0.000 0.292 80 I C -1.106 174.982 176.117 -0.048 0.000 1.100 80 I CA -0.601 60.676 61.300 -0.038 0.000 1.043 80 I CB 2.083 40.066 38.000 -0.028 0.000 1.239 80 I HN 0.358 nan 8.210 nan 0.000 0.420 81 Q N 4.464 124.249 119.800 -0.024 0.000 2.372 81 Q HA 0.788 5.128 4.340 0.000 0.000 0.273 81 Q C -1.573 174.433 176.000 0.010 0.000 1.078 81 Q CA -0.703 55.092 55.803 -0.013 0.000 0.806 81 Q CB 3.767 32.495 28.738 -0.016 0.000 1.332 81 Q HN 0.420 nan 8.270 nan 0.000 0.435 82 V N 1.344 121.275 119.914 0.028 0.000 3.077 82 V HA 0.381 4.501 4.120 0.000 0.000 0.299 82 V C -1.762 174.371 176.094 0.066 0.000 1.276 82 V CA -0.407 61.916 62.300 0.038 0.000 0.993 82 V CB 2.466 34.310 31.823 0.035 0.000 1.076 82 V HN 0.804 nan 8.190 nan 0.000 0.434 83 E N 3.225 123.463 120.200 0.063 0.000 2.221 83 E HA 0.863 5.213 4.350 0.000 0.000 0.268 83 E C -0.614 176.031 176.600 0.076 0.000 0.933 83 E CA -0.559 55.901 56.400 0.099 0.000 0.809 83 E CB 2.361 32.105 29.700 0.075 0.000 1.190 83 E HN 1.055 nan 8.360 nan 0.000 0.406 84 A N 1.080 123.969 122.820 0.116 0.000 2.609 84 A HA 0.505 4.825 4.320 0.000 0.000 0.291 84 A C -0.895 176.708 177.584 0.032 0.000 1.096 84 A CA -0.765 51.262 52.037 -0.018 0.000 0.684 84 A CB 1.686 20.566 19.000 -0.202 0.000 1.282 84 A HN 0.431 nan 8.150 nan 0.000 0.412 85 T N 2.080 116.603 114.554 -0.052 0.000 2.738 85 T HA 0.480 4.830 4.350 0.000 0.000 0.294 85 T C -0.432 174.234 174.700 -0.057 0.000 0.914 85 T CA 0.634 62.740 62.100 0.010 0.000 1.052 85 T CB -0.960 67.899 68.868 -0.016 0.000 0.897 85 T HN 0.306 nan 8.240 nan 0.000 0.522 86 F N 3.502 123.439 119.950 -0.023 0.000 2.348 86 F HA 0.336 4.863 4.527 0.000 0.000 0.308 86 F C -1.098 174.690 175.800 -0.020 0.000 1.175 86 F CA -2.234 55.752 58.000 -0.024 0.000 1.080 86 F CB 0.091 39.079 39.000 -0.020 0.000 1.341 86 F HN 0.328 nan 8.300 nan 0.000 0.518 87 P HA -0.120 nan 4.420 nan 0.000 0.222 87 P C -0.022 177.327 177.300 0.082 0.000 1.147 87 P CA 1.345 64.499 63.100 0.089 0.000 0.790 87 P CB -0.008 31.735 31.700 0.071 0.000 0.780 88 D N -1.310 119.155 120.400 0.108 0.000 2.722 88 D HA 0.307 4.947 4.640 0.000 0.000 0.239 88 D C 0.863 177.200 176.300 0.061 0.000 1.249 88 D CA -0.332 53.703 54.000 0.059 0.000 0.830 88 D CB -0.517 40.297 40.800 0.023 0.000 1.025 88 D HN 0.105 nan 8.370 nan 0.000 0.486 89 G N 0.108 108.961 108.800 0.090 0.000 2.728 89 G HA2 -0.172 3.788 3.960 0.000 0.000 0.294 89 G HA3 -0.172 3.788 3.960 0.000 0.000 0.294 89 G C -0.393 174.591 174.900 0.141 0.000 1.342 89 G CA -0.497 44.653 45.100 0.083 0.000 0.866 89 G HN 0.271 nan 8.290 nan 0.000 0.534 90 S N 1.312 117.076 115.700 0.107 0.000 2.549 90 S HA 0.552 5.022 4.470 0.000 0.000 0.283 90 S C 0.274 174.942 174.600 0.114 0.000 1.320 90 S CA -0.016 58.268 58.200 0.141 0.000 1.058 90 S CB 1.054 64.302 63.200 0.080 0.000 0.882 90 S HN 0.668 nan 8.310 nan 0.000 0.498 91 K N 1.215 121.720 120.400 0.175 0.000 2.512 91 K HA 0.463 4.783 4.320 0.000 0.000 0.263 91 K C -1.284 175.363 176.600 0.079 0.000 0.966 91 K CA -0.864 55.415 56.287 -0.013 0.000 0.851 91 K CB 1.882 34.117 32.500 -0.441 0.000 1.395 91 K HN 0.443 nan 8.250 nan 0.000 0.440 92 L N 1.188 122.412 121.223 0.002 0.000 2.282 92 L HA 0.445 4.785 4.340 0.000 0.000 0.288 92 L C -1.153 175.730 176.870 0.022 0.000 1.033 92 L CA -0.492 54.369 54.840 0.034 0.000 0.807 92 L CB 1.539 43.605 42.059 0.012 0.000 1.209 92 L HN 0.308 nan 8.230 nan 0.000 0.423 93 V N 4.296 124.251 119.914 0.068 0.000 2.384 93 V HA 0.505 4.625 4.120 0.000 0.000 0.287 93 V C -0.002 176.096 176.094 0.007 0.000 1.020 93 V CA -0.392 61.944 62.300 0.059 0.000 0.850 93 V CB 1.497 33.401 31.823 0.135 0.000 0.987 93 V HN 0.868 nan 8.190 nan 0.000 0.436 94 T N 4.713 119.243 114.554 -0.040 0.000 2.770 94 T HA 0.520 4.870 4.350 0.000 0.000 0.283 94 T C -0.345 174.230 174.700 -0.208 0.000 0.988 94 T CA -0.339 61.672 62.100 -0.147 0.000 0.957 94 T CB 1.431 70.189 68.868 -0.184 0.000 0.930 94 T HN 0.334 nan 8.240 nan 0.000 0.443 95 V N 5.418 125.207 119.914 -0.209 0.000 2.357 95 V HA 0.313 4.433 4.120 0.000 0.000 0.284 95 V C -0.016 175.948 176.094 -0.217 0.000 1.018 95 V CA -0.968 61.246 62.300 -0.143 0.000 0.841 95 V CB 0.626 32.423 31.823 -0.045 0.000 0.991 95 V HN 0.833 nan 8.190 nan 0.000 0.437 96 H N 5.127 124.199 119.070 0.004 0.000 2.548 96 H HA 0.291 4.847 4.556 0.000 0.000 0.331 96 H C 0.426 175.746 175.328 -0.013 0.000 1.093 96 H CA -0.286 55.762 56.048 0.000 0.000 1.367 96 H CB 0.860 30.623 29.762 0.002 0.000 1.455 96 H HN 0.688 nan 8.280 nan 0.000 0.519 97 N N 2.596 121.356 118.700 0.100 0.000 2.667 97 N HA -0.141 4.599 4.740 0.000 0.000 0.263 97 N C -1.719 173.789 175.510 -0.004 0.000 1.038 97 N CA 0.228 53.304 53.050 0.043 0.000 0.749 97 N CB -0.573 37.939 38.487 0.042 0.000 0.892 97 N HN 0.576 nan 8.380 nan 0.000 0.546 98 P HA -0.106 nan 4.420 nan 0.000 0.218 98 P C 0.669 177.921 177.300 -0.081 0.000 1.148 98 P CA 1.115 64.177 63.100 -0.064 0.000 0.822 98 P CB 0.413 32.082 31.700 -0.052 0.000 0.784 99 I N 0.694 121.237 120.570 -0.046 0.000 2.330 99 I HA 0.309 4.479 4.170 0.000 0.000 0.289 99 I C 0.585 176.686 176.117 -0.026 0.000 1.001 99 I CA -0.872 60.404 61.300 -0.040 0.000 1.193 99 I CB 1.150 39.138 38.000 -0.020 0.000 1.345 99 I HN -0.211 nan 8.210 nan 0.000 0.461 100 I N 0.000 120.553 120.570 -0.029 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 100 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494