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 2xqt_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM XALTIYGLVV ALVLLFANPF V 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.006 0.000 0.812 3 S N 4.059 119.760 115.700 0.002 0.000 2.614 3 S HA 0.661 5.131 4.470 0.001 0.000 0.288 3 S C -1.194 173.407 174.600 0.002 0.000 1.137 3 S CA -0.438 57.762 58.200 0.001 0.000 0.992 3 S CB 0.646 63.845 63.200 -0.001 0.000 1.026 3 S HN 0.617 nan 8.310 nan 0.000 0.486 4 N N 3.917 122.619 118.700 0.003 0.000 3.364 4 N HA 0.243 4.984 4.740 0.001 0.000 0.294 4 N C 0.501 176.011 175.510 -0.000 0.000 1.562 4 N CA -0.916 52.135 53.050 0.001 0.000 0.862 4 N CB 0.301 38.790 38.487 0.003 0.000 1.691 4 N HN 0.452 nan 8.380 nan 0.000 0.572 5 L N 0.465 121.685 121.223 -0.004 0.000 2.081 5 L HA -0.151 4.189 4.340 0.001 0.000 0.212 5 L C 1.902 178.771 176.870 -0.002 0.000 1.080 5 L CA 2.049 56.884 54.840 -0.007 0.000 0.754 5 L CB -0.593 41.457 42.059 -0.016 0.000 0.893 5 L HN 0.704 nan 8.230 nan 0.000 0.433 6 T N -1.430 113.126 114.554 0.004 0.000 2.896 6 T HA -0.109 4.242 4.350 0.001 0.000 0.263 6 T C 1.781 176.504 174.700 0.038 0.000 1.050 6 T CA 1.519 63.633 62.100 0.023 0.000 1.140 6 T CB -0.253 68.635 68.868 0.033 0.000 0.877 6 T HN 0.581 nan 8.240 nan 0.000 0.457 7 T N 1.428 115.997 114.554 0.025 0.000 2.746 7 T HA 0.006 4.357 4.350 0.001 0.000 0.267 7 T C 2.322 177.023 174.700 0.003 0.000 1.039 7 T CA 1.050 63.157 62.100 0.012 0.000 1.142 7 T CB -0.664 68.206 68.868 0.004 0.000 0.866 7 T HN 0.324 nan 8.240 nan 0.000 0.444 8 A N 2.249 125.071 122.820 0.003 0.000 1.858 8 A HA 0.278 4.599 4.320 0.001 0.000 0.216 8 A C 2.862 180.447 177.584 0.002 0.000 1.190 8 A CA 2.093 54.129 52.037 -0.001 0.000 0.617 8 A CB -1.501 17.498 19.000 -0.002 0.000 0.827 8 A HN 0.738 nan 8.150 nan 0.000 0.443 9 A N -0.700 122.124 122.820 0.007 0.000 1.933 9 A HA -0.075 4.246 4.320 0.001 0.000 0.218 9 A C 2.427 180.021 177.584 0.017 0.000 1.175 9 A CA 2.112 54.155 52.037 0.011 0.000 0.628 9 A CB -0.823 18.185 19.000 0.013 0.000 0.814 9 A HN 0.457 nan 8.150 nan 0.000 0.444 10 S N -0.537 115.176 115.700 0.021 0.000 2.368 10 S HA -0.147 4.324 4.470 0.001 0.000 0.225 10 S C 2.068 176.663 174.600 -0.008 0.000 1.030 10 S CA 1.618 59.828 58.200 0.017 0.000 0.999 10 S CB -0.664 62.546 63.200 0.017 0.000 0.844 10 S HN 0.872 nan 8.310 nan 0.000 0.459 11 V N 0.332 120.236 119.914 -0.017 0.000 2.453 11 V HA -0.048 4.073 4.120 0.001 0.000 0.247 11 V C 1.971 178.057 176.094 -0.014 0.000 1.048 11 V CA 1.110 63.393 62.300 -0.027 0.000 1.049 11 V CB -0.812 30.992 31.823 -0.031 0.000 0.672 11 V HN 0.314 nan 8.190 nan 0.000 0.457 12 I N 1.641 122.207 120.570 -0.006 0.000 2.179 12 I HA -0.164 4.007 4.170 0.001 0.000 0.242 12 I C 2.996 179.115 176.117 0.003 0.000 1.088 12 I CA 2.026 63.325 61.300 -0.001 0.000 1.357 12 I CB -1.716 36.285 38.000 0.002 0.000 1.051 12 I HN 0.427 nan 8.210 nan 0.000 0.409 13 A N 0.958 123.783 122.820 0.007 0.000 1.908 13 A HA -0.168 4.153 4.320 0.001 0.000 0.218 13 A C 2.585 180.176 177.584 0.011 0.000 1.181 13 A CA 2.181 54.227 52.037 0.014 0.000 0.627 13 A CB -0.838 18.176 19.000 0.024 0.000 0.818 13 A HN 0.427 nan 8.150 nan 0.000 0.445 14 A N -0.276 122.545 122.820 0.001 0.000 1.908 14 A HA 0.127 4.448 4.320 0.001 0.000 0.218 14 A C 2.488 180.075 177.584 0.004 0.000 1.181 14 A CA 2.225 54.261 52.037 -0.003 0.000 0.627 14 A CB -0.946 18.038 19.000 -0.027 0.000 0.818 14 A HN 1.077 nan 8.150 nan 0.000 0.445 15 A N -0.422 122.399 122.820 0.001 0.000 1.897 15 A HA 0.071 4.392 4.320 0.001 0.000 0.215 15 A C 2.132 179.722 177.584 0.010 0.000 1.181 15 A CA 1.294 53.334 52.037 0.005 0.000 0.620 15 A CB -0.524 18.477 19.000 0.002 0.000 0.821 15 A HN 0.460 nan 8.150 nan 0.000 0.443 16 L N -0.726 120.504 121.223 0.011 0.000 2.093 16 L HA -0.166 4.175 4.340 0.001 0.000 0.208 16 L C 3.078 179.960 176.870 0.020 0.000 1.085 16 L CA 0.889 55.738 54.840 0.015 0.000 0.755 16 L CB -0.623 41.444 42.059 0.015 0.000 0.904 16 L HN 0.438 nan 8.230 nan 0.000 0.435 17 A N 0.443 123.277 122.820 0.023 0.000 1.865 17 A HA -0.185 4.136 4.320 0.001 0.000 0.217 17 A C 2.306 179.909 177.584 0.032 0.000 1.191 17 A CA 2.353 54.409 52.037 0.032 0.000 0.623 17 A CB -0.931 18.091 19.000 0.036 0.000 0.826 17 A HN 0.297 nan 8.150 nan 0.000 0.444 18 V N -2.057 117.873 119.914 0.026 0.000 2.488 18 V HA 0.105 4.226 4.120 0.001 0.000 0.246 18 V C 2.422 178.526 176.094 0.017 0.000 1.046 18 V CA 1.625 63.938 62.300 0.022 0.000 1.053 18 V CB -1.732 30.103 31.823 0.021 0.000 0.679 18 V HN 0.422 nan 8.190 nan 0.000 0.458 19 G N 0.806 109.615 108.800 0.015 0.000 2.414 19 G HA2 -0.144 3.817 3.960 0.001 0.000 0.215 19 G HA3 -0.144 3.817 3.960 0.001 0.000 0.215 19 G C 1.578 176.486 174.900 0.014 0.000 1.188 19 G CA 1.258 46.366 45.100 0.013 0.000 0.783 19 G HN 0.514 nan 8.290 nan 0.000 0.537 20 I N 1.359 121.939 120.570 0.016 0.000 2.394 20 I HA -0.036 4.135 4.170 0.001 0.000 0.251 20 I C 2.916 179.045 176.117 0.020 0.000 1.136 20 I CA 0.804 62.115 61.300 0.018 0.000 1.425 20 I CB -0.289 37.722 38.000 0.020 0.000 1.079 20 I HN 0.248 nan 8.210 nan 0.000 0.425 21 G N 0.155 108.969 108.800 0.024 0.000 2.625 21 G HA2 -0.187 3.774 3.960 0.001 0.000 0.214 21 G HA3 -0.187 3.774 3.960 0.001 0.000 0.214 21 G C 1.599 176.507 174.900 0.014 0.000 1.132 21 G CA 0.931 46.047 45.100 0.027 0.000 0.782 21 G HN 0.520 nan 8.290 nan 0.000 0.538 22 S N -0.593 115.113 115.700 0.010 0.000 2.535 22 S HA 0.224 4.695 4.470 0.001 0.000 0.214 22 S C 2.013 176.617 174.600 0.006 0.000 0.980 22 S CA -0.253 57.949 58.200 0.004 0.000 0.907 22 S CB -0.042 63.160 63.200 0.003 0.000 0.790 22 S HN 0.292 nan 8.310 nan 0.000 0.510 23 I N 2.182 122.758 120.570 0.010 0.000 2.133 23 I HA 0.016 4.187 4.170 0.001 0.000 0.238 23 I C 2.901 179.024 176.117 0.010 0.000 1.074 23 I CA 1.362 62.667 61.300 0.010 0.000 1.342 23 I CB -0.992 37.015 38.000 0.011 0.000 1.053 23 I HN 0.470 nan 8.210 nan 0.000 0.404 24 G N 1.376 110.184 108.800 0.014 0.000 2.404 24 G HA2 -0.123 3.837 3.960 0.001 0.000 0.215 24 G HA3 -0.123 3.837 3.960 0.001 0.000 0.215 24 G C -0.626 174.281 174.900 0.013 0.000 1.174 24 G CA 0.657 45.766 45.100 0.015 0.000 0.780 24 G HN 0.295 nan 8.290 nan 0.000 0.537 25 P HA -0.002 nan 4.420 nan 0.000 0.217 25 P C 2.132 179.434 177.300 0.005 0.000 1.150 25 P CA 1.655 64.760 63.100 0.007 0.000 0.832 25 P CB -0.350 31.348 31.700 -0.003 0.000 0.787 26 G N -0.261 108.541 108.800 0.003 0.000 2.402 26 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 26 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 26 G C 1.504 176.406 174.900 0.004 0.000 1.162 26 G CA 0.489 45.590 45.100 0.003 0.000 0.777 26 G HN 0.206 nan 8.290 nan 0.000 0.539 27 L N 0.782 122.008 121.223 0.005 0.000 2.017 27 L HA 0.004 4.345 4.340 0.001 0.000 0.208 27 L C 3.204 180.077 176.870 0.005 0.000 1.073 27 L CA 1.119 55.962 54.840 0.005 0.000 0.745 27 L CB -0.710 41.352 42.059 0.006 0.000 0.894 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 G N -1.079 107.725 108.800 0.007 0.000 2.440 28 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 28 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 28 G C 1.502 176.406 174.900 0.007 0.000 1.154 28 G CA 0.437 45.541 45.100 0.007 0.000 0.767 28 G HN 0.386 nan 8.290 nan 0.000 0.552 29 Q N -0.086 119.719 119.800 0.008 0.000 2.124 29 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 29 Q C 2.864 178.867 176.000 0.006 0.000 0.977 29 Q CA 1.071 56.879 55.803 0.008 0.000 0.850 29 Q CB -0.342 28.400 28.738 0.007 0.000 0.901 29 Q HN 0.479 nan 8.270 nan 0.000 0.429 30 G N 0.599 109.402 108.800 0.004 0.000 2.402 30 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 30 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 30 G C 1.343 176.245 174.900 0.002 0.000 1.162 30 G CA 0.939 46.040 45.100 0.003 0.000 0.777 30 G HN 0.237 nan 8.290 nan 0.000 0.539 31 Q N 0.903 120.704 119.800 0.002 0.000 2.084 31 Q HA 0.093 4.434 4.340 0.001 0.000 0.202 31 Q C 2.583 178.583 176.000 0.000 0.000 0.978 31 Q CA 2.159 57.963 55.803 0.001 0.000 0.844 31 Q CB -0.616 28.122 28.738 0.000 0.000 0.898 31 Q HN 0.356 nan 8.270 nan 0.000 0.426 32 A N 0.093 122.914 122.820 0.001 0.000 1.897 32 A HA 0.131 4.452 4.320 0.001 0.000 0.215 32 A C 2.282 179.867 177.584 0.002 0.000 1.181 32 A CA 1.523 53.560 52.037 0.001 0.000 0.620 32 A CB -1.082 17.919 19.000 0.002 0.000 0.821 32 A HN 0.516 nan 8.150 nan 0.000 0.443 33 A N -0.360 122.463 122.820 0.004 0.000 1.933 33 A HA 0.139 4.459 4.320 0.001 0.000 0.218 33 A C 2.363 179.949 177.584 0.002 0.000 1.175 33 A CA 1.854 53.893 52.037 0.004 0.000 0.628 33 A CB -1.296 17.706 19.000 0.004 0.000 0.814 33 A HN 0.690 nan 8.150 nan 0.000 0.444 34 G N -1.275 107.526 108.800 0.001 0.000 2.408 34 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 34 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 34 G C 1.539 176.439 174.900 0.000 0.000 1.150 34 G CA 0.861 45.962 45.100 0.001 0.000 0.776 34 G HN 0.462 nan 8.290 nan 0.000 0.542 35 Q N 0.391 120.191 119.800 -0.000 0.000 2.172 35 Q HA 0.085 4.426 4.340 0.001 0.000 0.200 35 Q C 2.922 178.922 176.000 -0.001 0.000 0.964 35 Q CA 1.116 56.918 55.803 -0.001 0.000 0.855 35 Q CB -0.425 28.311 28.738 -0.003 0.000 0.918 35 Q HN 0.458 nan 8.270 nan 0.000 0.444 36 A N 1.003 123.823 122.820 0.000 0.000 1.858 36 A HA -0.141 4.180 4.320 0.001 0.000 0.216 36 A C 2.302 179.887 177.584 0.001 0.000 1.190 36 A CA 2.030 54.068 52.037 0.001 0.000 0.617 36 A CB -0.841 18.160 19.000 0.003 0.000 0.827 36 A HN 0.285 nan 8.150 nan 0.000 0.443 37 V N -1.806 118.109 119.914 0.001 0.000 2.548 37 V HA -0.166 3.955 4.120 0.001 0.000 0.249 37 V C 2.115 178.210 176.094 0.001 0.000 1.055 37 V CA 2.280 64.581 62.300 0.001 0.000 1.065 37 V CB -0.919 30.905 31.823 0.001 0.000 0.681 37 V HN 0.675 nan 8.190 nan 0.000 0.462 38 E N 1.646 121.846 120.200 0.000 0.000 2.110 38 E HA -0.103 4.248 4.350 0.001 0.000 0.193 38 E C 2.204 178.804 176.600 -0.000 0.000 0.988 38 E CA 1.493 57.893 56.400 -0.000 0.000 0.804 38 E CB -0.629 29.071 29.700 -0.001 0.000 0.745 38 E HN 0.642 nan 8.360 nan 0.000 0.458 39 G N 1.106 109.906 108.800 -0.001 0.000 2.422 39 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 39 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 39 G C 1.575 176.475 174.900 -0.000 0.000 1.146 39 G CA 0.764 45.864 45.100 -0.001 0.000 0.769 39 G HN 0.255 nan 8.290 nan 0.000 0.547 40 I N 1.283 121.853 120.570 0.000 0.000 2.315 40 I HA -0.121 4.050 4.170 0.001 0.000 0.248 40 I C 3.221 179.339 176.117 0.000 0.000 1.117 40 I CA 0.813 62.113 61.300 0.001 0.000 1.404 40 I CB -0.082 37.919 38.000 0.001 0.000 1.071 40 I HN 0.238 nan 8.210 nan 0.000 0.419 41 A N 0.715 123.535 122.820 0.000 0.000 1.933 41 A HA -0.236 4.085 4.320 0.001 0.000 0.218 41 A C 2.441 180.025 177.584 -0.000 0.000 1.175 41 A CA 1.678 53.715 52.037 0.000 0.000 0.628 41 A CB -0.575 18.425 19.000 0.000 0.000 0.814 41 A HN 0.369 nan 8.150 nan 0.000 0.444 42 R N -1.823 118.677 120.500 -0.000 0.000 2.090 42 R HA -0.037 4.303 4.340 0.001 0.000 0.228 42 R C 0.005 176.304 176.300 -0.000 0.000 1.110 42 R CA 1.228 57.327 56.100 -0.000 0.000 0.973 42 R CB 0.087 30.387 30.300 -0.001 0.000 0.869 42 R HN 0.317 nan 8.270 nan 0.000 0.440 43 Q N -0.702 119.098 119.800 -0.000 0.000 3.429 43 Q HA 0.222 4.563 4.340 0.001 0.000 0.237 43 Q C -2.280 173.720 176.000 0.000 0.000 0.932 43 Q CA -1.829 53.974 55.803 -0.000 0.000 0.731 43 Q CB 2.121 30.859 28.738 -0.000 0.000 1.383 43 Q HN 0.149 nan 8.270 nan 0.000 0.446 44 P HA -0.107 nan 4.420 nan 0.000 0.222 44 P C 0.925 178.225 177.300 0.001 0.000 1.147 44 P CA 0.912 64.012 63.100 0.001 0.000 0.790 44 P CB 0.558 32.258 31.700 0.001 0.000 0.780 45 E N -0.421 119.779 120.200 0.001 0.000 2.265 45 E HA -0.105 4.246 4.350 0.001 0.000 0.196 45 E C 1.548 178.149 176.600 0.001 0.000 0.996 45 E CA 0.815 57.215 56.400 0.001 0.000 0.832 45 E CB -0.324 29.377 29.700 0.001 0.000 0.756 45 E HN 0.133 nan 8.360 nan 0.000 0.491 46 A N 0.566 123.387 122.820 0.001 0.000 2.307 46 A HA -0.019 4.302 4.320 0.001 0.000 0.218 46 A C 1.677 179.262 177.584 0.002 0.000 1.228 46 A CA -0.046 51.992 52.037 0.001 0.000 0.857 46 A CB -0.112 18.888 19.000 0.001 0.000 0.897 46 A HN 0.191 nan 8.150 nan 0.000 0.495 47 E N 0.728 120.929 120.200 0.002 0.000 2.097 47 E HA -0.215 4.136 4.350 0.001 0.000 0.196 47 E C 1.917 178.519 176.600 0.003 0.000 1.000 47 E CA 1.651 58.052 56.400 0.002 0.000 0.804 47 E CB -0.325 29.377 29.700 0.002 0.000 0.740 47 E HN 0.516 nan 8.360 nan 0.000 0.454 48 G N 0.956 109.758 108.800 0.003 0.000 2.408 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 48 G C 1.623 176.526 174.900 0.005 0.000 1.150 48 G CA 0.764 45.867 45.100 0.004 0.000 0.776 48 G HN 0.231 nan 8.290 nan 0.000 0.542 49 K N -0.123 120.279 120.400 0.004 0.000 2.057 49 K HA 0.099 4.420 4.320 0.001 0.000 0.206 49 K C 2.385 178.988 176.600 0.005 0.000 1.050 49 K CA 0.731 57.021 56.287 0.005 0.000 0.935 49 K CB -0.181 32.321 32.500 0.003 0.000 0.715 49 K HN 0.294 nan 8.250 nan 0.000 0.439 50 I N 0.800 121.373 120.570 0.004 0.000 2.179 50 I HA -0.265 3.906 4.170 0.001 0.000 0.242 50 I C 2.713 178.833 176.117 0.006 0.000 1.088 50 I CA 1.131 62.433 61.300 0.004 0.000 1.357 50 I CB -0.170 37.831 38.000 0.002 0.000 1.051 50 I HN 0.125 nan 8.210 nan 0.000 0.409 51 R N 0.744 121.248 120.500 0.007 0.000 2.091 51 R HA -0.165 4.176 4.340 0.001 0.000 0.238 51 R C 2.296 178.603 176.300 0.012 0.000 1.136 51 R CA 1.699 57.804 56.100 0.008 0.000 0.959 51 R CB -0.541 29.763 30.300 0.007 0.000 0.856 51 R HN 0.470 nan 8.270 nan 0.000 0.437 52 G N -1.093 107.715 108.800 0.013 0.000 2.402 52 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 52 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 52 G C 1.309 176.222 174.900 0.023 0.000 1.162 52 G CA 1.154 46.264 45.100 0.017 0.000 0.777 52 G HN 0.312 nan 8.290 nan 0.000 0.539 53 T N 1.059 115.624 114.554 0.018 0.000 2.857 53 T HA 0.025 4.376 4.350 0.001 0.000 0.266 53 T C 2.201 176.914 174.700 0.022 0.000 1.048 53 T CA 0.527 62.637 62.100 0.018 0.000 1.139 53 T CB -0.150 68.721 68.868 0.006 0.000 0.874 53 T HN 0.108 nan 8.240 nan 0.000 0.455 54 L N 0.690 121.923 121.223 0.018 0.000 2.042 54 L HA -0.041 4.300 4.340 0.001 0.000 0.210 54 L C 2.311 179.201 176.870 0.033 0.000 1.076 54 L CA 1.594 56.446 54.840 0.019 0.000 0.749 54 L CB -0.493 41.574 42.059 0.013 0.000 0.893 54 L HN 0.321 nan 8.230 nan 0.000 0.432 55 L N -0.567 120.676 121.223 0.033 0.000 2.027 55 L HA -0.267 4.074 4.340 0.001 0.000 0.206 55 L C 2.643 179.550 176.870 0.061 0.000 1.074 55 L CA 1.165 56.026 54.840 0.036 0.000 0.745 55 L CB -0.202 41.873 42.059 0.026 0.000 0.898 55 L HN 0.312 nan 8.230 nan 0.000 0.433 56 L N -0.621 120.649 121.223 0.079 0.000 2.021 56 L HA -0.294 4.047 4.340 0.001 0.000 0.215 56 L C 2.507 179.517 176.870 0.233 0.000 1.074 56 L CA 2.288 57.217 54.840 0.148 0.000 0.760 56 L CB -0.526 41.613 42.059 0.133 0.000 0.889 56 L HN 0.173 nan 8.230 nan 0.000 0.433 57 S N -0.615 115.168 115.700 0.139 0.000 2.368 57 S HA -0.102 4.368 4.470 0.001 0.000 0.224 57 S C 1.904 176.587 174.600 0.138 0.000 1.029 57 S CA 1.561 59.832 58.200 0.119 0.000 0.988 57 S CB -0.441 62.780 63.200 0.035 0.000 0.838 57 S HN 0.465 nan 8.310 nan 0.000 0.462 58 L N 1.032 122.307 121.223 0.087 0.000 2.141 58 L HA -0.098 4.243 4.340 0.001 0.000 0.209 58 L C 2.725 179.628 176.870 0.055 0.000 1.094 58 L CA 1.032 55.906 54.840 0.056 0.000 0.763 58 L CB -0.631 41.446 42.059 0.030 0.000 0.908 58 L HN 0.323 nan 8.230 nan 0.000 0.437 59 A N -0.203 122.658 122.820 0.068 0.000 1.898 59 A HA -0.185 4.135 4.320 0.001 0.000 0.216 59 A C 2.042 179.611 177.584 -0.025 0.000 1.181 59 A CA 1.245 53.281 52.037 -0.002 0.000 0.620 59 A CB -0.747 18.231 19.000 -0.036 0.000 0.819 59 A HN 0.279 nan 8.150 nan 0.000 0.442 60 F N -0.173 119.759 119.950 -0.030 0.000 2.126 60 F HA -0.070 4.458 4.527 0.002 0.000 0.299 60 F C 1.711 177.478 175.800 -0.055 0.000 1.096 60 F CA 0.928 58.910 58.000 -0.030 0.000 1.255 60 F CB -0.301 38.695 39.000 -0.007 0.000 0.997 60 F HN 0.120 nan 8.300 nan 0.000 0.479 64 L N 0.572 121.513 121.223 -0.471 0.000 2.042 64 L HA -0.129 4.212 4.340 0.001 0.000 0.210 64 L C 2.498 179.238 176.870 -0.217 0.000 1.076 64 L CA 2.064 56.714 54.840 -0.316 0.000 0.749 64 L CB -0.767 41.266 42.059 -0.043 0.000 0.893 64 L HN 0.441 nan 8.230 nan 0.000 0.432 65 T N -0.127 114.331 114.554 -0.159 0.000 2.904 65 T HA -0.017 4.334 4.350 0.001 0.000 0.267 65 T C 1.937 176.587 174.700 -0.083 0.000 1.059 65 T CA 0.851 62.905 62.100 -0.075 0.000 1.137 65 T CB -0.104 68.736 68.868 -0.048 0.000 0.879 65 T HN 0.173 nan 8.240 nan 0.000 0.467 66 I N 0.416 120.880 120.570 -0.178 0.000 2.361 66 I HA -0.190 3.981 4.170 0.001 0.000 0.251 66 I C 2.034 178.146 176.117 -0.009 0.000 1.133 66 I CA 1.229 62.456 61.300 -0.122 0.000 1.413 66 I CB -0.336 37.565 38.000 -0.164 0.000 1.073 66 I HN 0.216 nan 8.210 nan 0.000 0.424 67 Y N 0.790 121.093 120.300 0.006 0.000 2.165 67 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 67 Y C 2.627 178.534 175.900 0.012 0.000 1.155 67 Y CA 0.904 59.009 58.100 0.008 0.000 1.164 67 Y CB -1.731 36.735 38.460 0.010 0.000 0.978 67 Y HN 0.128 nan 8.280 nan 0.000 0.513 68 G N 0.062 108.954 108.800 0.153 0.000 2.446 68 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 68 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 68 G C 1.758 176.700 174.900 0.070 0.000 1.168 68 G CA 1.078 46.233 45.100 0.091 0.000 0.771 68 G HN 0.359 nan 8.290 nan 0.000 0.551 69 L N 0.881 122.137 121.223 0.055 0.000 2.042 69 L HA -0.059 4.282 4.340 0.001 0.000 0.210 69 L C 2.932 179.843 176.870 0.069 0.000 1.076 69 L CA 1.516 56.386 54.840 0.051 0.000 0.749 69 L CB -0.659 41.419 42.059 0.032 0.000 0.893 69 L HN 0.099 nan 8.230 nan 0.000 0.432 70 V N -1.255 118.709 119.914 0.083 0.000 2.295 70 V HA -0.277 3.844 4.120 0.001 0.000 0.246 70 V C 2.525 178.661 176.094 0.071 0.000 1.049 70 V CA 1.654 64.005 62.300 0.084 0.000 1.024 70 V CB -0.485 31.401 31.823 0.105 0.000 0.648 70 V HN 0.349 nan 8.190 nan 0.000 0.447 71 V N 0.281 120.237 119.914 0.069 0.000 2.407 71 V HA -0.254 3.867 4.120 0.001 0.000 0.248 71 V C 2.665 178.782 176.094 0.038 0.000 1.055 71 V CA 1.927 64.256 62.300 0.047 0.000 1.049 71 V CB -1.075 30.776 31.823 0.047 0.000 0.662 71 V HN 0.568 nan 8.190 nan 0.000 0.455 72 A N -0.494 122.352 122.820 0.044 0.000 1.933 72 A HA -0.132 4.189 4.320 0.001 0.000 0.218 72 A C 2.082 179.687 177.584 0.035 0.000 1.175 72 A CA 1.574 53.629 52.037 0.030 0.000 0.628 72 A CB -0.422 18.599 19.000 0.034 0.000 0.814 72 A HN 0.409 nan 8.150 nan 0.000 0.444 73 L N -0.361 120.915 121.223 0.088 0.000 2.131 73 L HA -0.079 4.261 4.340 0.001 0.000 0.206 73 L C 2.773 179.738 176.870 0.158 0.000 1.087 73 L CA 1.833 56.784 54.840 0.185 0.000 0.767 73 L CB -0.859 41.328 42.059 0.213 0.000 0.917 73 L HN 0.393 nan 8.230 nan 0.000 0.441 74 V N -1.950 118.013 119.914 0.082 0.000 2.427 74 V HA -0.201 3.920 4.120 0.001 0.000 0.248 74 V C 2.362 178.451 176.094 -0.009 0.000 1.051 74 V CA 1.258 63.584 62.300 0.044 0.000 1.048 74 V CB -0.447 31.380 31.823 0.008 0.000 0.666 74 V HN 0.278 nan 8.190 nan 0.000 0.456 75 L N -0.674 120.533 121.223 -0.026 0.000 2.131 75 L HA 0.004 4.345 4.340 0.001 0.000 0.210 75 L C 2.283 179.085 176.870 -0.113 0.000 1.092 75 L CA 1.824 56.631 54.840 -0.055 0.000 0.759 75 L CB -0.961 41.080 42.059 -0.031 0.000 0.903 75 L HN 0.363 nan 8.230 nan 0.000 0.435 76 L N -3.050 118.058 121.223 -0.191 0.000 2.253 76 L HA 0.051 4.392 4.340 0.001 0.000 0.205 76 L C 1.607 178.127 176.870 -0.583 0.000 1.078 76 L CA 1.340 55.903 54.840 -0.461 0.000 0.805 76 L CB -0.439 41.180 42.059 -0.732 0.000 0.963 76 L HN 0.108 nan 8.230 nan 0.000 0.459 77 F N -1.707 118.233 119.950 -0.016 0.000 2.784 77 F HA 0.458 4.986 4.527 0.000 0.000 0.323 77 F C 1.078 176.862 175.800 -0.027 0.000 1.085 77 F CA 0.113 58.103 58.000 -0.017 0.000 1.196 77 F CB 0.057 39.049 39.000 -0.013 0.000 1.053 77 F HN -0.078 nan 8.300 nan 0.000 0.578 78 A N 0.289 123.163 122.820 0.090 0.000 3.045 78 A HA 0.270 4.591 4.320 0.001 0.000 0.244 78 A C -0.352 177.198 177.584 -0.057 0.000 0.917 78 A CA -0.475 51.575 52.037 0.022 0.000 1.075 78 A CB -0.802 18.213 19.000 0.025 0.000 1.202 78 A HN 0.140 nan 8.150 nan 0.000 0.486 79 N N 1.784 120.441 118.700 -0.073 0.000 2.454 79 N HA 0.193 4.934 4.740 0.001 0.000 0.260 79 N C -0.846 174.534 175.510 -0.216 0.000 1.218 79 N CA -0.728 52.242 53.050 -0.134 0.000 0.904 79 N CB 1.080 39.519 38.487 -0.080 0.000 1.065 79 N HN 0.219 nan 8.380 nan 0.000 0.462 80 P HA -0.036 nan 4.420 nan 0.000 0.229 80 P C 0.022 177.006 177.300 -0.527 0.000 1.160 80 P CA 1.231 63.970 63.100 -0.602 0.000 0.777 80 P CB 0.157 31.240 31.700 -1.030 0.000 0.814 81 F N -0.544 119.405 119.950 -0.002 0.000 2.557 81 F HA 0.113 4.641 4.527 0.001 0.000 0.278 81 F C 1.458 177.255 175.800 -0.005 0.000 1.051 81 F CA -0.275 57.723 58.000 -0.004 0.000 1.357 81 F CB 0.141 39.138 39.000 -0.005 0.000 1.104 81 F HN -0.300 nan 8.300 nan 0.000 0.654 82 V N 0.000 119.998 119.914 0.140 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.349 62.300 0.082 0.000 0.000 82 V CB 0.000 31.872 31.823 0.082 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000