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 2r5p_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.611 120.427 119.800 0.026 0.000 2.292 2 Q HA 0.652 4.988 4.340 -0.005 0.000 0.270 2 Q C -1.409 174.615 176.000 0.039 0.000 1.024 2 Q CA -0.605 55.217 55.803 0.032 0.000 0.768 2 Q CB 1.410 30.170 28.738 0.037 0.000 1.250 2 Q HN 0.399 nan 8.270 nan 0.000 0.447 3 I N 3.933 124.523 120.570 0.034 0.000 2.339 3 I HA 0.290 4.457 4.170 -0.005 0.000 0.290 3 I C 0.563 176.702 176.117 0.036 0.000 0.994 3 I CA -0.666 60.656 61.300 0.036 0.000 1.191 3 I CB 1.725 39.738 38.000 0.021 0.000 1.343 3 I HN 0.690 nan 8.210 nan 0.000 0.458 4 T N 3.664 118.260 114.554 0.070 0.000 2.816 4 T HA 0.482 4.828 4.350 -0.005 0.000 0.282 4 T C 0.433 175.116 174.700 -0.027 0.000 0.993 4 T CA -0.602 61.535 62.100 0.062 0.000 0.994 4 T CB 1.349 70.384 68.868 0.279 0.000 1.025 4 T HN 0.485 nan 8.240 nan 0.000 0.529 5 L N -0.178 120.905 121.223 -0.233 0.000 2.965 5 L HA 0.336 4.673 4.340 -0.005 0.000 0.254 5 L C 1.023 177.716 176.870 -0.294 0.000 1.220 5 L CA -0.588 54.106 54.840 -0.242 0.000 1.023 5 L CB -0.238 41.660 42.059 -0.267 0.000 1.355 5 L HN 0.756 nan 8.230 nan 0.000 0.545 6 W N 1.803 123.099 121.300 -0.006 0.000 2.421 6 W HA -0.089 4.567 4.660 -0.007 0.000 0.270 6 W C 1.284 177.798 176.519 -0.008 0.000 1.233 6 W CA 0.439 57.779 57.345 -0.007 0.000 1.226 6 W CB 0.030 29.487 29.460 -0.005 0.000 1.121 6 W HN 0.146 nan 8.180 nan 0.000 0.579 7 K N -0.725 119.760 120.400 0.141 0.000 2.439 7 K HA 0.510 4.827 4.320 -0.005 0.000 0.260 7 K C -0.293 176.324 176.600 0.028 0.000 1.032 7 K CA -1.115 55.219 56.287 0.080 0.000 0.882 7 K CB 0.889 33.442 32.500 0.087 0.000 1.420 7 K HN -0.304 nan 8.250 nan 0.000 0.455 8 R N 1.459 121.968 120.500 0.015 0.000 2.538 8 R HA 0.058 4.394 4.340 -0.005 0.000 0.282 8 R C -1.875 174.427 176.300 0.003 0.000 1.009 8 R CA -1.076 55.023 56.100 -0.001 0.000 1.063 8 R CB -0.048 30.251 30.300 -0.001 0.000 0.945 8 R HN 0.466 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.237 9 P C -0.664 176.636 177.300 -0.001 0.000 1.788 9 P CA 0.243 63.341 63.100 -0.002 0.000 1.061 9 P CB 0.069 31.762 31.700 -0.012 0.000 1.967 10 L N 2.852 124.077 121.223 0.004 0.000 2.312 10 L HA 0.531 4.867 4.340 -0.005 0.000 0.281 10 L C 0.840 177.712 176.870 0.004 0.000 1.070 10 L CA -0.849 53.992 54.840 0.002 0.000 0.805 10 L CB 1.622 43.682 42.059 0.003 0.000 1.174 10 L HN 0.099 nan 8.230 nan 0.000 0.434 11 V N -0.859 119.056 119.914 0.001 0.000 3.130 11 V HA 0.597 4.713 4.120 -0.005 0.000 0.310 11 V C -0.211 175.883 176.094 -0.001 0.000 1.158 11 V CA -0.734 61.567 62.300 0.002 0.000 1.029 11 V CB 1.886 33.710 31.823 0.002 0.000 1.057 11 V HN 0.648 nan 8.190 nan 0.000 0.436 12 S N 2.353 118.053 115.700 -0.001 0.000 2.562 12 S HA 0.810 5.277 4.470 -0.005 0.000 0.275 12 S C -0.149 174.449 174.600 -0.004 0.000 1.281 12 S CA -0.311 57.887 58.200 -0.003 0.000 1.045 12 S CB 0.652 63.851 63.200 -0.002 0.000 0.962 12 S HN 1.047 nan 8.310 nan 0.000 0.503 13 I N -0.389 120.176 120.570 -0.007 0.000 2.969 13 I HA 0.699 4.866 4.170 -0.005 0.000 0.307 13 I C -1.017 175.093 176.117 -0.011 0.000 1.149 13 I CA -1.129 60.166 61.300 -0.008 0.000 1.008 13 I CB 2.174 40.168 38.000 -0.009 0.000 1.232 13 I HN 0.419 nan 8.210 nan 0.000 0.435 14 K N 3.710 124.104 120.400 -0.012 0.000 2.358 14 K HA 0.767 5.084 4.320 -0.005 0.000 0.260 14 K C -2.038 174.551 176.600 -0.019 0.000 0.956 14 K CA -0.666 55.612 56.287 -0.015 0.000 0.834 14 K CB 2.212 34.705 32.500 -0.012 0.000 1.102 14 K HN 0.665 nan 8.250 nan 0.000 0.431 15 V N 3.048 122.945 119.914 -0.027 0.000 2.969 15 V HA 0.566 4.682 4.120 -0.005 0.000 0.304 15 V C 0.132 176.196 176.094 -0.050 0.000 1.192 15 V CA 0.536 62.814 62.300 -0.037 0.000 0.962 15 V CB 1.680 33.479 31.823 -0.040 0.000 1.045 15 V HN 1.005 nan 8.190 nan 0.000 0.428 16 G N 3.784 112.547 108.800 -0.062 0.000 2.258 16 G HA2 0.027 3.984 3.960 -0.005 0.000 0.274 16 G HA3 0.027 3.984 3.960 -0.005 0.000 0.274 16 G C 1.516 176.386 174.900 -0.050 0.000 1.021 16 G CA 1.153 46.210 45.100 -0.073 0.000 0.798 16 G HN 2.709 nan 8.290 nan 0.000 0.507 17 G N -2.066 106.712 108.800 -0.037 0.000 2.166 17 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 17 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 17 G C 0.173 175.058 174.900 -0.025 0.000 0.986 17 G CA 1.331 46.415 45.100 -0.027 0.000 0.683 17 G HN 1.191 nan 8.290 nan 0.000 0.527 18 Q N -0.727 119.055 119.800 -0.029 0.000 2.377 18 Q HA 0.655 4.992 4.340 -0.005 0.000 0.271 18 Q C -0.211 175.775 176.000 -0.022 0.000 1.077 18 Q CA -1.155 54.632 55.803 -0.025 0.000 0.820 18 Q CB 1.855 30.574 28.738 -0.031 0.000 1.347 18 Q HN 0.170 nan 8.270 nan 0.000 0.444 19 I N 2.263 122.822 120.570 -0.018 0.000 2.342 19 I HA 0.364 4.531 4.170 -0.005 0.000 0.291 19 I C -0.007 176.101 176.117 -0.015 0.000 1.010 19 I CA 0.059 61.350 61.300 -0.015 0.000 1.308 19 I CB 0.524 38.517 38.000 -0.011 0.000 1.400 19 I HN 0.509 nan 8.210 nan 0.000 0.488 20 K N 3.920 124.311 120.400 -0.015 0.000 2.466 20 K HA 0.445 4.762 4.320 -0.005 0.000 0.260 20 K C -0.757 175.836 176.600 -0.012 0.000 1.011 20 K CA -0.863 55.415 56.287 -0.015 0.000 0.871 20 K CB 2.731 35.219 32.500 -0.020 0.000 1.404 20 K HN 0.491 nan 8.250 nan 0.000 0.450 21 E N 0.767 120.960 120.200 -0.011 0.000 2.191 21 E HA 0.566 4.913 4.350 -0.005 0.000 0.278 21 E C -1.629 174.965 176.600 -0.009 0.000 0.972 21 E CA -0.567 55.828 56.400 -0.008 0.000 0.804 21 E CB 1.502 31.198 29.700 -0.007 0.000 1.110 21 E HN 0.620 nan 8.360 nan 0.000 0.394 22 A N 3.811 126.626 122.820 -0.008 0.000 2.515 22 A HA 0.549 4.866 4.320 -0.005 0.000 0.296 22 A C -1.784 175.796 177.584 -0.008 0.000 1.094 22 A CA -0.777 51.255 52.037 -0.009 0.000 0.718 22 A CB 1.389 20.383 19.000 -0.009 0.000 1.307 22 A HN 0.555 nan 8.150 nan 0.000 0.408 23 L N 1.179 122.396 121.223 -0.010 0.000 2.282 23 L HA 0.545 4.881 4.340 -0.005 0.000 0.288 23 L C -0.826 176.038 176.870 -0.011 0.000 1.033 23 L CA -0.271 54.563 54.840 -0.011 0.000 0.807 23 L CB 0.825 42.875 42.059 -0.014 0.000 1.209 23 L HN 0.584 nan 8.230 nan 0.000 0.423 24 L N 5.107 126.324 121.223 -0.010 0.000 2.407 24 L HA 0.266 4.603 4.340 -0.005 0.000 0.282 24 L C -0.420 176.441 176.870 -0.014 0.000 1.110 24 L CA -0.016 54.819 54.840 -0.009 0.000 0.863 24 L CB 0.235 42.291 42.059 -0.006 0.000 1.207 24 L HN 0.581 nan 8.230 nan 0.000 0.454 25 D N 2.030 122.422 120.400 -0.014 0.000 2.446 25 D HA 0.100 4.737 4.640 -0.005 0.000 0.251 25 D C 1.249 177.539 176.300 -0.017 0.000 1.137 25 D CA -0.363 53.626 54.000 -0.019 0.000 0.890 25 D CB 1.442 42.230 40.800 -0.021 0.000 1.071 25 D HN 0.570 nan 8.370 nan 0.000 0.528 26 T N -0.217 114.326 114.554 -0.018 0.000 2.962 26 T HA -0.023 4.324 4.350 -0.005 0.000 0.270 26 T C 1.721 176.412 174.700 -0.016 0.000 1.088 26 T CA 0.796 62.888 62.100 -0.013 0.000 1.127 26 T CB 0.010 68.872 68.868 -0.011 0.000 0.883 26 T HN 0.302 nan 8.240 nan 0.000 0.493 27 G N 0.688 109.474 108.800 -0.024 0.000 2.920 27 G HA2 0.486 4.442 3.960 -0.005 0.000 0.208 27 G HA3 0.486 4.442 3.960 -0.005 0.000 0.208 27 G C 0.434 175.318 174.900 -0.028 0.000 1.159 27 G CA 0.029 45.113 45.100 -0.028 0.000 0.784 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.392 123.198 122.820 -0.023 0.000 2.276 28 A HA 0.530 4.847 4.320 -0.005 0.000 0.316 28 A C 0.704 178.281 177.584 -0.012 0.000 1.229 28 A CA -0.496 51.528 52.037 -0.022 0.000 0.851 28 A CB 0.866 19.853 19.000 -0.021 0.000 1.165 28 A HN 0.052 nan 8.150 nan 0.000 0.513 29 D N 0.982 121.375 120.400 -0.010 0.000 2.117 29 D HA -0.050 4.586 4.640 -0.005 0.000 0.198 29 D C 0.103 176.407 176.300 0.006 0.000 0.982 29 D CA 1.512 55.512 54.000 0.000 0.000 0.828 29 D CB 0.257 41.059 40.800 0.005 0.000 0.967 29 D HN 0.643 nan 8.370 nan 0.000 0.464 30 D N -0.560 119.843 120.400 0.006 0.000 2.525 30 D HA 0.285 4.922 4.640 -0.005 0.000 0.249 30 D C -0.365 175.941 176.300 0.010 0.000 1.072 30 D CA -0.330 53.678 54.000 0.014 0.000 1.067 30 D CB 1.341 42.154 40.800 0.023 0.000 1.282 30 D HN -0.267 nan 8.370 nan 0.000 0.587 31 T N 0.529 115.094 114.554 0.017 0.000 2.770 31 T HA 0.428 4.775 4.350 -0.005 0.000 0.283 31 T C -0.599 174.111 174.700 0.017 0.000 0.988 31 T CA -0.521 61.587 62.100 0.013 0.000 0.957 31 T CB 1.089 69.966 68.868 0.015 0.000 0.930 31 T HN 0.129 nan 8.240 nan 0.000 0.443 32 V N 5.962 125.880 119.914 0.008 0.000 2.588 32 V HA 0.713 4.830 4.120 -0.005 0.000 0.304 32 V C -1.181 174.911 176.094 -0.003 0.000 1.042 32 V CA -0.821 61.484 62.300 0.008 0.000 0.877 32 V CB 1.290 33.116 31.823 0.004 0.000 0.996 32 V HN 0.850 nan 8.190 nan 0.000 0.425 33 I N 4.546 125.112 120.570 -0.006 0.000 2.785 33 I HA 0.490 4.657 4.170 -0.005 0.000 0.302 33 I C 0.181 176.283 176.117 -0.026 0.000 1.069 33 I CA -0.864 60.424 61.300 -0.019 0.000 1.045 33 I CB 2.373 40.357 38.000 -0.028 0.000 1.236 33 I HN 0.655 nan 8.210 nan 0.000 0.429 34 E N 2.151 122.334 120.200 -0.029 0.000 2.442 34 E HA -0.047 4.299 4.350 -0.005 0.000 0.260 34 E C -0.318 176.256 176.600 -0.043 0.000 1.148 34 E CA -0.275 56.106 56.400 -0.032 0.000 0.976 34 E CB 0.308 29.991 29.700 -0.029 0.000 0.967 34 E HN 0.327 nan 8.360 nan 0.000 0.454 35 E N 1.598 121.771 120.200 -0.044 0.000 2.820 35 E HA 0.003 4.350 4.350 -0.005 0.000 0.251 35 E C -0.973 175.589 176.600 -0.063 0.000 0.944 35 E CA 0.796 57.163 56.400 -0.056 0.000 0.955 35 E CB -0.009 29.662 29.700 -0.047 0.000 0.904 35 E HN 0.451 nan 8.360 nan 0.000 0.513 36 I N 2.116 122.634 120.570 -0.087 0.000 2.984 36 I HA 0.525 4.692 4.170 -0.005 0.000 0.303 36 I C -1.523 174.509 176.117 -0.142 0.000 1.381 36 I CA -0.900 60.340 61.300 -0.099 0.000 0.988 36 I CB 1.722 39.661 38.000 -0.101 0.000 1.307 36 I HN 0.569 nan 8.210 nan 0.000 0.460 37 A N 6.850 129.593 122.820 -0.128 0.000 2.269 37 A HA 0.706 5.023 4.320 -0.005 0.000 0.302 37 A C -1.136 176.317 177.584 -0.218 0.000 1.266 37 A CA -0.283 51.668 52.037 -0.143 0.000 0.894 37 A CB 0.148 19.103 19.000 -0.076 0.000 1.147 37 A HN 0.577 nan 8.150 nan 0.000 0.537 38 L N 4.227 125.219 121.223 -0.385 0.000 2.342 38 L HA 0.557 4.894 4.340 -0.005 0.000 0.271 38 L C -1.921 174.799 176.870 -0.249 0.000 1.008 38 L CA -1.975 52.581 54.840 -0.472 0.000 0.818 38 L CB 2.319 43.768 42.059 -1.017 0.000 1.296 38 L HN 0.580 nan 8.230 nan 0.000 0.427 39 P HA 0.445 nan 4.420 nan 0.000 0.279 39 P C -0.078 177.333 177.300 0.184 0.000 1.252 39 P CA 0.159 63.292 63.100 0.054 0.000 0.811 39 P CB 1.568 33.285 31.700 0.029 0.000 1.035 40 G N 1.204 110.122 108.800 0.197 0.000 2.685 40 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.387 40 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.387 40 G C -0.848 174.220 174.900 0.280 0.000 1.324 40 G CA -0.843 44.386 45.100 0.215 0.000 0.878 40 G HN 0.726 nan 8.290 nan 0.000 0.527 41 R N -0.283 120.314 120.500 0.162 0.000 2.532 41 R HA 0.653 4.989 4.340 -0.005 0.000 0.272 41 R C 0.295 176.598 176.300 0.006 0.000 1.032 41 R CA -0.137 55.995 56.100 0.053 0.000 1.089 41 R CB 1.075 31.340 30.300 -0.058 0.000 1.098 41 R HN 0.745 nan 8.270 nan 0.000 0.526 42 W N 0.452 121.588 121.300 -0.273 0.000 2.975 42 W HA 0.571 5.229 4.660 -0.003 0.000 0.342 42 W C -1.300 175.068 176.519 -0.253 0.000 1.168 42 W CA -1.090 55.976 57.345 -0.466 0.000 1.141 42 W CB 0.635 29.504 29.460 -0.984 0.000 1.445 42 W HN 0.353 nan 8.180 nan 0.000 0.560 43 K N 1.834 122.248 120.400 0.022 0.000 2.340 43 K HA 0.522 4.839 4.320 -0.005 0.000 0.244 43 K C -2.486 174.245 176.600 0.218 0.000 0.973 43 K CA -1.737 54.530 56.287 -0.033 0.000 0.828 43 K CB 2.482 34.965 32.500 -0.028 0.000 1.226 43 K HN 0.074 nan 8.250 nan 0.000 0.437 44 P HA 0.206 nan 4.420 nan 0.000 0.276 44 P C -1.353 176.027 177.300 0.133 0.000 1.244 44 P CA -0.391 62.853 63.100 0.240 0.000 0.801 44 P CB 1.133 32.936 31.700 0.173 0.000 1.006 45 K N 1.391 121.865 120.400 0.123 0.000 2.562 45 K HA 0.463 4.780 4.320 -0.005 0.000 0.267 45 K C -1.199 175.463 176.600 0.104 0.000 0.938 45 K CA -0.672 55.672 56.287 0.095 0.000 0.840 45 K CB 1.425 33.979 32.500 0.089 0.000 1.390 45 K HN 0.286 nan 8.250 nan 0.000 0.428 46 M N 5.392 125.063 119.600 0.120 0.000 2.205 46 M HA 0.418 4.894 4.480 -0.005 0.000 0.344 46 M C -0.318 176.157 176.300 0.291 0.000 1.085 46 M CA -0.687 54.730 55.300 0.196 0.000 1.001 46 M CB 0.577 33.253 32.600 0.127 0.000 1.626 46 M HN 0.559 nan 8.290 nan 0.000 0.442 47 I N -0.019 120.709 120.570 0.264 0.000 2.509 47 I HA 0.970 5.137 4.170 -0.005 0.000 0.293 47 I C -0.000 176.040 176.117 -0.129 0.000 1.020 47 I CA -0.764 60.609 61.300 0.122 0.000 1.088 47 I CB 2.153 40.172 38.000 0.032 0.000 1.267 47 I HN 0.639 nan 8.210 nan 0.000 0.430 48 G N 2.852 111.294 108.800 -0.596 0.000 2.495 48 G HA2 0.772 4.729 3.960 -0.005 0.000 0.318 48 G HA3 0.772 4.729 3.960 -0.005 0.000 0.318 48 G C -0.635 173.893 174.900 -0.621 0.000 1.257 48 G CA -0.565 43.740 45.100 -1.323 0.000 0.962 48 G HN 1.061 nan 8.290 nan 0.000 0.483 49 G N -0.120 108.405 108.800 -0.459 0.000 3.085 49 G HA2 0.487 4.444 3.960 -0.005 0.000 0.264 49 G HA3 0.487 4.444 3.960 -0.005 0.000 0.264 49 G C -1.060 173.728 174.900 -0.187 0.000 1.206 49 G CA -0.793 44.159 45.100 -0.246 0.000 0.809 49 G HN 0.592 nan 8.290 nan 0.000 0.592 50 I N 1.425 121.926 120.570 -0.115 0.000 2.648 50 I HA 0.392 4.559 4.170 -0.005 0.000 0.284 50 I C 1.505 177.580 176.117 -0.069 0.000 1.153 50 I CA 1.845 63.099 61.300 -0.077 0.000 1.426 50 I CB 0.960 38.927 38.000 -0.054 0.000 1.381 50 I HN 1.317 nan 8.210 nan 0.000 0.571 51 G N 3.237 112.010 108.800 -0.045 0.000 2.176 51 G HA2 0.098 4.055 3.960 -0.005 0.000 0.253 51 G HA3 0.098 4.055 3.960 -0.005 0.000 0.253 51 G C 0.650 175.545 174.900 -0.009 0.000 0.979 51 G CA -0.021 45.065 45.100 -0.023 0.000 0.641 51 G HN 1.711 nan 8.290 nan 0.000 0.530 52 G N -1.517 107.259 108.800 -0.041 0.000 2.384 52 G HA2 0.358 4.315 3.960 -0.005 0.000 0.204 52 G HA3 0.358 4.315 3.960 -0.005 0.000 0.204 52 G C -0.445 174.395 174.900 -0.101 0.000 1.237 52 G CA -0.153 44.966 45.100 0.031 0.000 1.060 52 G HN 1.120 nan 8.290 nan 0.000 0.514 53 F N 0.674 120.625 119.950 0.003 0.000 2.483 53 F HA 0.834 5.358 4.527 -0.006 0.000 0.329 53 F C 1.070 176.872 175.800 0.004 0.000 1.064 53 F CA -0.334 57.668 58.000 0.004 0.000 0.986 53 F CB 1.753 40.756 39.000 0.006 0.000 1.218 53 F HN 0.665 nan 8.300 nan 0.000 0.484 54 I N -1.274 119.405 120.570 0.180 0.000 2.828 54 I HA 0.586 4.753 4.170 -0.005 0.000 0.302 54 I C -1.436 174.750 176.117 0.114 0.000 1.101 54 I CA -1.160 60.205 61.300 0.109 0.000 1.031 54 I CB 2.411 40.438 38.000 0.046 0.000 1.231 54 I HN 0.400 nan 8.210 nan 0.000 0.427 55 K N 4.213 124.660 120.400 0.078 0.000 2.227 55 K HA 0.622 4.938 4.320 -0.005 0.000 0.280 55 K C -0.573 176.048 176.600 0.035 0.000 1.041 55 K CA -0.651 55.676 56.287 0.068 0.000 0.905 55 K CB 1.961 34.496 32.500 0.057 0.000 1.068 55 K HN 0.593 nan 8.250 nan 0.000 0.470 56 V N -0.132 119.806 119.914 0.039 0.000 3.102 56 V HA 0.571 4.688 4.120 -0.005 0.000 0.312 56 V C -0.742 175.341 176.094 -0.017 0.000 1.135 56 V CA -1.358 60.941 62.300 -0.001 0.000 1.022 56 V CB 1.925 33.761 31.823 0.021 0.000 1.056 56 V HN 0.667 nan 8.190 nan 0.000 0.436 57 R N 1.587 122.017 120.500 -0.116 0.000 2.312 57 R HA 0.475 4.811 4.340 -0.005 0.000 0.311 57 R C -0.674 175.605 176.300 -0.034 0.000 1.004 57 R CA -0.440 55.533 56.100 -0.211 0.000 0.902 57 R CB 1.717 31.537 30.300 -0.800 0.000 1.073 57 R HN 0.890 nan 8.270 nan 0.000 0.457 58 Q N 3.497 123.318 119.800 0.036 0.000 2.368 58 Q HA 0.215 4.551 4.340 -0.005 0.000 0.256 58 Q C -1.453 174.530 176.000 -0.028 0.000 0.980 58 Q CA -0.465 55.372 55.803 0.057 0.000 0.887 58 Q CB 0.703 29.488 28.738 0.078 0.000 1.221 58 Q HN 0.488 nan 8.270 nan 0.000 0.458 59 Y N 1.928 122.298 120.300 0.117 0.000 2.387 59 Y HA 0.363 4.913 4.550 -0.001 0.000 0.336 59 Y C -0.028 175.917 175.900 0.074 0.000 1.067 59 Y CA -0.706 57.462 58.100 0.114 0.000 1.114 59 Y CB 1.455 39.965 38.460 0.082 0.000 1.208 59 Y HN 0.560 nan 8.280 nan 0.000 0.458 60 D N 1.042 121.563 120.400 0.201 0.000 2.340 60 D HA 0.167 4.804 4.640 -0.005 0.000 0.243 60 D C -0.426 175.938 176.300 0.108 0.000 0.988 60 D CA -0.606 53.469 54.000 0.125 0.000 0.959 60 D CB 1.541 42.390 40.800 0.082 0.000 1.226 60 D HN 0.605 nan 8.370 nan 0.000 0.509 61 Q N 0.149 119.994 119.800 0.075 0.000 2.451 61 Q HA -0.175 4.162 4.340 -0.005 0.000 0.305 61 Q C -0.843 175.189 176.000 0.054 0.000 1.345 61 Q CA 0.252 56.088 55.803 0.056 0.000 0.854 61 Q CB -0.595 28.172 28.738 0.049 0.000 1.162 61 Q HN 0.330 nan 8.270 nan 0.000 0.440 62 I N 1.436 122.039 120.570 0.055 0.000 2.396 62 I HA 0.282 4.449 4.170 -0.005 0.000 0.292 62 I C 0.966 177.093 176.117 0.018 0.000 0.999 62 I CA -0.403 60.917 61.300 0.034 0.000 1.310 62 I CB 1.038 39.056 38.000 0.030 0.000 1.404 62 I HN 0.199 nan 8.210 nan 0.000 0.496 63 I N 6.769 127.343 120.570 0.007 0.000 2.474 63 I HA 0.343 4.510 4.170 -0.005 0.000 0.287 63 I C 0.058 176.173 176.117 -0.004 0.000 1.048 63 I CA -0.080 61.221 61.300 0.003 0.000 1.383 63 I CB 1.182 39.182 38.000 0.001 0.000 1.412 63 I HN 0.435 nan 8.210 nan 0.000 0.531 64 I N 5.425 125.994 120.570 -0.001 0.000 2.644 64 I HA 0.304 4.471 4.170 -0.005 0.000 0.291 64 I C -1.058 175.058 176.117 -0.003 0.000 1.180 64 I CA -0.364 60.934 61.300 -0.005 0.000 1.040 64 I CB 1.851 39.849 38.000 -0.004 0.000 1.255 64 I HN 0.615 nan 8.210 nan 0.000 0.422 65 E N 7.998 128.195 120.200 -0.005 0.000 2.156 65 E HA 0.593 4.940 4.350 -0.005 0.000 0.279 65 E C -1.171 175.427 176.600 -0.003 0.000 0.965 65 E CA -0.565 55.833 56.400 -0.003 0.000 0.789 65 E CB 2.321 32.018 29.700 -0.004 0.000 1.098 65 E HN 0.433 nan 8.360 nan 0.000 0.397 66 I N 1.753 122.323 120.570 -0.000 0.000 2.548 66 I HA 0.140 4.306 4.170 -0.005 0.000 0.287 66 I C -0.391 175.727 176.117 0.002 0.000 1.103 66 I CA -0.992 60.308 61.300 0.000 0.000 1.049 66 I CB 1.798 39.798 38.000 0.001 0.000 1.232 66 I HN 0.709 nan 8.210 nan 0.000 0.429 67 C N 5.082 124.383 119.300 0.002 0.000 4.028 67 C HA -0.138 4.318 4.460 -0.005 0.000 0.300 67 C C 1.610 176.602 174.990 0.004 0.000 1.399 67 C CA 0.712 59.732 59.018 0.004 0.000 2.051 67 C CB -2.596 25.147 27.740 0.005 0.000 1.318 67 C HN 1.379 nan 8.230 nan 0.000 0.696 68 G N -0.133 108.668 108.800 0.003 0.000 2.168 68 G HA2 -0.274 3.682 3.960 -0.005 0.000 0.257 68 G HA3 -0.274 3.682 3.960 -0.005 0.000 0.257 68 G C -0.089 174.813 174.900 0.003 0.000 0.997 68 G CA 1.021 46.123 45.100 0.002 0.000 0.708 68 G HN 0.761 nan 8.290 nan 0.000 0.520 69 K N -0.317 120.085 120.400 0.003 0.000 2.328 69 K HA 0.532 4.849 4.320 -0.005 0.000 0.246 69 K C -0.119 176.483 176.600 0.003 0.000 0.955 69 K CA -0.853 55.435 56.287 0.003 0.000 0.817 69 K CB 1.724 34.226 32.500 0.004 0.000 1.208 69 K HN 0.073 nan 8.250 nan 0.000 0.432 70 K N 1.027 121.429 120.400 0.003 0.000 2.159 70 K HA 0.582 4.899 4.320 -0.005 0.000 0.266 70 K C -1.023 175.580 176.600 0.005 0.000 0.975 70 K CA -0.592 55.697 56.287 0.003 0.000 0.865 70 K CB 1.865 34.367 32.500 0.003 0.000 1.087 70 K HN 0.640 nan 8.250 nan 0.000 0.446 71 A N 3.492 126.315 122.820 0.005 0.000 2.414 71 A HA 0.701 5.018 4.320 -0.005 0.000 0.306 71 A C -0.973 176.617 177.584 0.010 0.000 1.054 71 A CA -0.781 51.261 52.037 0.008 0.000 0.724 71 A CB 0.856 19.860 19.000 0.008 0.000 1.267 71 A HN 0.696 nan 8.150 nan 0.000 0.418 72 I N 1.895 122.473 120.570 0.013 0.000 2.468 72 I HA 0.653 4.820 4.170 -0.005 0.000 0.285 72 I C 0.487 176.618 176.117 0.022 0.000 1.039 72 I CA -0.162 61.148 61.300 0.017 0.000 1.074 72 I CB 1.981 39.991 38.000 0.017 0.000 1.228 72 I HN 0.931 nan 8.210 nan 0.000 0.436 73 G N 3.352 112.170 108.800 0.029 0.000 2.494 73 G HA2 0.312 4.269 3.960 -0.005 0.000 0.308 73 G HA3 0.312 4.269 3.960 -0.005 0.000 0.308 73 G C -1.180 173.750 174.900 0.049 0.000 1.263 73 G CA -0.447 44.674 45.100 0.035 0.000 0.840 73 G HN 0.285 nan 8.290 nan 0.000 0.479 74 T N 0.456 115.041 114.554 0.052 0.000 2.870 74 T HA 0.487 4.834 4.350 -0.005 0.000 0.300 74 T C -0.225 174.519 174.700 0.072 0.000 0.989 74 T CA 0.164 62.306 62.100 0.071 0.000 1.139 74 T CB 1.103 70.008 68.868 0.062 0.000 0.920 74 T HN 0.559 nan 8.240 nan 0.000 0.537 75 V N 5.212 125.188 119.914 0.104 0.000 2.577 75 V HA 0.435 4.551 4.120 -0.005 0.000 0.303 75 V C -0.218 175.962 176.094 0.144 0.000 1.042 75 V CA -0.916 61.439 62.300 0.092 0.000 0.872 75 V CB 1.704 33.561 31.823 0.057 0.000 0.998 75 V HN 0.717 nan 8.190 nan 0.000 0.423 76 L N 4.739 126.022 121.223 0.099 0.000 2.322 76 L HA 0.745 5.082 4.340 -0.005 0.000 0.279 76 L C -0.641 176.276 176.870 0.080 0.000 1.036 76 L CA -0.851 54.052 54.840 0.105 0.000 0.807 76 L CB 1.844 43.942 42.059 0.064 0.000 1.226 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 V N 1.356 121.322 119.914 0.087 0.000 2.540 77 V HA 0.953 5.070 4.120 -0.005 0.000 0.302 77 V C 0.295 176.378 176.094 -0.019 0.000 1.035 77 V CA -0.246 62.070 62.300 0.028 0.000 0.873 77 V CB 1.428 33.278 31.823 0.044 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.428 78 G N 4.574 113.357 108.800 -0.028 0.000 2.321 78 G HA2 0.426 4.383 3.960 -0.005 0.000 0.296 78 G HA3 0.426 4.383 3.960 -0.005 0.000 0.296 78 G C -3.172 171.713 174.900 -0.025 0.000 1.287 78 G CA -0.513 44.566 45.100 -0.034 0.000 0.846 78 G HN 0.436 nan 8.290 nan 0.000 0.508 79 P HA 0.206 nan 4.420 nan 0.000 0.230 79 P C -0.044 177.249 177.300 -0.012 0.000 1.791 79 P CA 0.391 63.482 63.100 -0.015 0.000 1.020 79 P CB 0.035 31.729 31.700 -0.010 0.000 1.977 80 T N 1.889 116.434 114.554 -0.015 0.000 2.837 80 T HA 0.341 4.687 4.350 -0.005 0.000 0.285 80 T C -1.358 173.332 174.700 -0.017 0.000 0.984 80 T CA -2.030 60.060 62.100 -0.016 0.000 1.049 80 T CB 0.792 69.650 68.868 -0.016 0.000 0.947 80 T HN -0.031 nan 8.240 nan 0.000 0.472 81 P HA -0.019 nan 4.420 nan 0.000 0.216 81 P C -0.013 177.278 177.300 -0.016 0.000 1.150 81 P CA 0.859 63.949 63.100 -0.016 0.000 0.843 81 P CB 0.008 31.697 31.700 -0.017 0.000 0.787 82 V N -5.444 114.460 119.914 -0.017 0.000 3.114 82 V HA 0.499 4.616 4.120 -0.005 0.000 0.308 82 V C -0.827 175.258 176.094 -0.016 0.000 1.168 82 V CA -1.427 60.864 62.300 -0.016 0.000 1.015 82 V CB 1.980 33.794 31.823 -0.015 0.000 1.050 82 V HN -0.240 nan 8.190 nan 0.000 0.433 83 N N 2.161 120.852 118.700 -0.015 0.000 2.497 83 N HA 0.508 5.245 4.740 -0.005 0.000 0.268 83 N C -0.785 174.717 175.510 -0.014 0.000 1.171 83 N CA 0.212 53.253 53.050 -0.015 0.000 0.948 83 N CB 1.274 39.752 38.487 -0.016 0.000 1.069 83 N HN 0.722 nan 8.380 nan 0.000 0.460 84 I N 3.092 123.654 120.570 -0.012 0.000 2.418 84 I HA 0.266 4.432 4.170 -0.005 0.000 0.287 84 I C -0.317 175.795 176.117 -0.008 0.000 1.008 84 I CA -0.783 60.510 61.300 -0.012 0.000 1.104 84 I CB 1.653 39.644 38.000 -0.015 0.000 1.264 84 I HN 0.159 nan 8.210 nan 0.000 0.438 85 I N 5.765 126.331 120.570 -0.007 0.000 2.291 85 I HA 0.331 4.498 4.170 -0.005 0.000 0.290 85 I C 0.901 177.016 176.117 -0.003 0.000 1.050 85 I CA 0.002 61.300 61.300 -0.003 0.000 1.245 85 I CB 0.365 38.363 38.000 -0.003 0.000 1.405 85 I HN 0.589 nan 8.210 nan 0.000 0.478 86 G N 5.629 114.429 108.800 -0.000 0.000 2.535 86 G HA2 0.358 4.314 3.960 -0.005 0.000 0.303 86 G HA3 0.358 4.314 3.960 -0.005 0.000 0.303 86 G C 0.936 175.837 174.900 0.003 0.000 1.237 86 G CA -0.537 44.563 45.100 -0.001 0.000 0.986 86 G HN 0.559 nan 8.290 nan 0.000 0.494 87 R N 0.110 120.612 120.500 0.003 0.000 2.139 87 R HA -0.161 4.175 4.340 -0.005 0.000 0.243 87 R C 2.458 178.763 176.300 0.009 0.000 1.145 87 R CA 1.616 57.719 56.100 0.005 0.000 0.976 87 R CB -0.189 30.114 30.300 0.005 0.000 0.866 87 R HN 0.724 nan 8.270 nan 0.000 0.449 88 N N 0.537 119.244 118.700 0.011 0.000 2.205 88 N HA -0.201 4.536 4.740 -0.005 0.000 0.186 88 N C 1.458 176.976 175.510 0.014 0.000 1.015 88 N CA 1.566 54.625 53.050 0.015 0.000 0.862 88 N CB -0.104 38.395 38.487 0.020 0.000 0.986 88 N HN 0.211 nan 8.380 nan 0.000 0.429 89 M N 0.202 119.809 119.600 0.012 0.000 2.447 89 M HA 0.211 4.688 4.480 -0.005 0.000 0.266 89 M C 2.330 178.635 176.300 0.008 0.000 1.120 89 M CA 0.250 55.556 55.300 0.010 0.000 1.166 89 M CB -0.600 32.005 32.600 0.009 0.000 1.349 89 M HN 0.061 nan 8.290 nan 0.000 0.463 90 L N 0.484 121.711 121.223 0.007 0.000 2.079 90 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 90 L C 2.635 179.509 176.870 0.007 0.000 1.081 90 L CA 1.873 56.716 54.840 0.006 0.000 0.752 90 L CB -1.097 40.964 42.059 0.004 0.000 0.896 90 L HN 0.432 nan 8.230 nan 0.000 0.433 91 T N -3.634 110.925 114.554 0.008 0.000 2.821 91 T HA -0.232 4.115 4.350 -0.005 0.000 0.267 91 T C 1.775 176.480 174.700 0.008 0.000 1.046 91 T CA 0.934 63.038 62.100 0.008 0.000 1.139 91 T CB -0.309 68.564 68.868 0.009 0.000 0.871 91 T HN 0.346 nan 8.240 nan 0.000 0.454 92 Q N 0.659 120.464 119.800 0.008 0.000 2.181 92 Q HA 0.063 4.400 4.340 -0.005 0.000 0.205 92 Q C 2.197 178.201 176.000 0.007 0.000 0.980 92 Q CA 1.110 56.918 55.803 0.008 0.000 0.862 92 Q CB -0.414 28.330 28.738 0.010 0.000 0.905 92 Q HN 0.572 nan 8.270 nan 0.000 0.429 93 L N -0.908 120.319 121.223 0.007 0.000 2.599 93 L HA 0.102 4.439 4.340 -0.005 0.000 0.230 93 L C 1.114 177.988 176.870 0.006 0.000 1.141 93 L CA 0.386 55.230 54.840 0.006 0.000 0.877 93 L CB -0.223 41.840 42.059 0.006 0.000 1.009 93 L HN 0.346 nan 8.230 nan 0.000 0.447 94 G N 0.029 108.833 108.800 0.006 0.000 2.176 94 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.252 94 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.252 94 G C 0.215 175.119 174.900 0.006 0.000 1.024 94 G CA 0.145 45.249 45.100 0.006 0.000 0.755 94 G HN 0.371 nan 8.290 nan 0.000 0.507 95 C N 1.617 120.921 119.300 0.007 0.000 2.593 95 C HA 0.822 5.278 4.460 -0.005 0.000 0.409 95 C C 1.134 176.129 174.990 0.010 0.000 1.304 95 C CA 0.846 59.869 59.018 0.008 0.000 2.007 95 C CB -0.108 27.637 27.740 0.008 0.000 2.614 95 C HN 1.168 nan 8.230 nan 0.000 0.585 96 T N 4.379 118.940 114.554 0.012 0.000 2.883 96 T HA 0.573 4.920 4.350 -0.005 0.000 0.301 96 T C -0.968 173.748 174.700 0.026 0.000 1.158 96 T CA -0.800 61.309 62.100 0.016 0.000 1.007 96 T CB 0.858 69.731 68.868 0.009 0.000 1.186 96 T HN 0.594 nan 8.240 nan 0.000 0.499 97 L N 2.229 123.477 121.223 0.042 0.000 2.307 97 L HA 0.560 4.897 4.340 -0.005 0.000 0.282 97 L C 0.087 177.012 176.870 0.092 0.000 1.051 97 L CA -0.871 54.015 54.840 0.077 0.000 0.804 97 L CB 0.954 43.078 42.059 0.108 0.000 1.197 97 L HN 0.680 nan 8.230 nan 0.000 0.431 98 N N 3.830 122.600 118.700 0.117 0.000 2.295 98 N HA 0.668 5.404 4.740 -0.005 0.000 0.293 98 N C -1.165 174.459 175.510 0.191 0.000 1.040 98 N CA -0.291 52.802 53.050 0.072 0.000 0.840 98 N CB 2.924 41.427 38.487 0.027 0.000 1.468 98 N HN 0.460 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574