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 1p8c_1_A DATA FIRST_RESID 10 DATA SEQUENCE RRELNEKVLS RGTLNTKRFF NLDSAVYRPG KLDVKTKELM GLVASTVLRC DATA SEQUENCE DDCIRYHLVR CVQEGASDEE IFEALDIALV VGGSIVIPHL RRAVGFLEEL DATA SEQUENCE REMEKNGETI S 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.318 176.300 0.030 0.000 0.893 10 R CA 0.000 56.118 56.100 0.029 0.000 0.921 10 R CB 0.000 30.320 30.300 0.033 0.000 0.687 11 R N 2.155 122.673 120.500 0.030 0.000 2.154 11 R HA -0.142 4.199 4.340 0.001 0.000 0.248 11 R C 1.670 177.988 176.300 0.030 0.000 1.155 11 R CA 2.262 58.381 56.100 0.030 0.000 0.979 11 R CB -0.728 29.593 30.300 0.035 0.000 0.869 11 R HN 0.330 nan 8.270 nan 0.000 0.452 12 E N 1.124 121.339 120.200 0.026 0.000 2.112 12 E HA -0.049 4.301 4.350 0.001 0.000 0.190 12 E C 1.987 178.597 176.600 0.016 0.000 0.979 12 E CA 0.939 57.349 56.400 0.018 0.000 0.814 12 E CB -0.025 29.684 29.700 0.015 0.000 0.762 12 E HN 0.501 nan 8.360 nan 0.000 0.460 13 L N 1.354 122.591 121.223 0.024 0.000 2.127 13 L HA -0.199 4.142 4.340 0.001 0.000 0.211 13 L C 2.189 179.080 176.870 0.034 0.000 1.089 13 L CA 0.981 55.837 54.840 0.026 0.000 0.757 13 L CB -0.521 41.558 42.059 0.033 0.000 0.899 13 L HN 0.124 nan 8.230 nan 0.000 0.434 14 N N -0.060 118.675 118.700 0.059 0.000 2.381 14 N HA -0.153 4.588 4.740 0.001 0.000 0.182 14 N C 1.573 177.062 175.510 -0.034 0.000 1.025 14 N CA 1.028 54.134 53.050 0.093 0.000 0.888 14 N CB 0.027 38.629 38.487 0.192 0.000 0.965 14 N HN 0.552 nan 8.380 nan 0.000 0.438 15 E N 1.320 121.507 120.200 -0.022 0.000 2.016 15 E HA -0.052 4.299 4.350 0.001 0.000 0.190 15 E C 1.731 178.294 176.600 -0.062 0.000 0.985 15 E CA 0.729 57.100 56.400 -0.047 0.000 0.802 15 E CB -0.033 29.655 29.700 -0.021 0.000 0.762 15 E HN 0.199 nan 8.360 nan 0.000 0.448 16 K N 0.645 121.023 120.400 -0.036 0.000 2.218 16 K HA -0.158 4.162 4.320 0.001 0.000 0.205 16 K C 2.047 178.613 176.600 -0.056 0.000 1.046 16 K CA 1.001 57.267 56.287 -0.035 0.000 0.933 16 K CB 0.035 32.525 32.500 -0.016 0.000 0.728 16 K HN -0.004 nan 8.250 nan 0.000 0.454 17 V N 0.993 120.861 119.914 -0.077 0.000 2.331 17 V HA -0.180 3.941 4.120 0.001 0.000 0.242 17 V C 2.118 178.085 176.094 -0.211 0.000 1.034 17 V CA 1.278 63.510 62.300 -0.113 0.000 1.027 17 V CB -0.300 31.480 31.823 -0.072 0.000 0.667 17 V HN 0.244 nan 8.190 nan 0.000 0.457 18 L N 0.289 121.320 121.223 -0.320 0.000 2.083 18 L HA -0.166 4.174 4.340 0.001 0.000 0.209 18 L C 2.762 179.528 176.870 -0.172 0.000 1.083 18 L CA 1.756 56.395 54.840 -0.334 0.000 0.752 18 L CB -0.597 41.252 42.059 -0.351 0.000 0.899 18 L HN 0.447 nan 8.230 nan 0.000 0.433 19 S N 0.099 115.725 115.700 -0.125 0.000 2.354 19 S HA -0.184 4.287 4.470 0.001 0.000 0.219 19 S C 2.113 176.673 174.600 -0.065 0.000 1.035 19 S CA 1.140 59.293 58.200 -0.077 0.000 1.037 19 S CB -0.088 63.078 63.200 -0.057 0.000 0.956 19 S HN 0.289 nan 8.310 nan 0.000 0.428 20 R N 1.542 122.005 120.500 -0.062 0.000 2.307 20 R HA 0.164 4.505 4.340 0.001 0.000 0.199 20 R C 1.488 177.757 176.300 -0.053 0.000 1.000 20 R CA 0.524 56.595 56.100 -0.047 0.000 1.023 20 R CB -1.423 28.854 30.300 -0.037 0.000 0.908 20 R HN 0.529 nan 8.270 nan 0.000 0.473 21 G N -0.028 108.725 108.800 -0.079 0.000 2.418 21 G HA2 0.069 4.030 3.960 0.001 0.000 0.276 21 G HA3 0.069 4.030 3.960 0.001 0.000 0.276 21 G C -0.155 174.713 174.900 -0.053 0.000 1.442 21 G CA 0.043 45.095 45.100 -0.081 0.000 1.066 21 G HN 0.139 nan 8.290 nan 0.000 0.553 22 T N -0.988 113.539 114.554 -0.045 0.000 2.831 22 T HA 0.363 4.714 4.350 0.001 0.000 0.287 22 T C 1.426 176.118 174.700 -0.013 0.000 1.070 22 T CA -0.771 61.317 62.100 -0.021 0.000 1.010 22 T CB 1.445 70.309 68.868 -0.006 0.000 1.264 22 T HN 0.102 nan 8.240 nan 0.000 0.532 23 L N 1.250 122.474 121.223 0.000 0.000 2.093 23 L HA -0.036 4.305 4.340 0.001 0.000 0.208 23 L C 2.096 178.986 176.870 0.034 0.000 1.085 23 L CA 1.708 56.554 54.840 0.010 0.000 0.755 23 L CB -1.524 40.542 42.059 0.012 0.000 0.904 23 L HN 0.554 nan 8.230 nan 0.000 0.435 24 N N -0.099 118.627 118.700 0.044 0.000 2.216 24 N HA -0.107 4.634 4.740 0.001 0.000 0.183 24 N C 1.806 177.398 175.510 0.135 0.000 1.017 24 N CA 1.590 54.690 53.050 0.084 0.000 0.861 24 N CB -0.416 38.113 38.487 0.071 0.000 0.986 24 N HN 0.347 nan 8.380 nan 0.000 0.428 25 T N 1.581 116.188 114.554 0.089 0.000 2.759 25 T HA -0.098 4.253 4.350 0.001 0.000 0.269 25 T C 1.835 176.625 174.700 0.151 0.000 1.042 25 T CA 1.256 63.426 62.100 0.117 0.000 1.140 25 T CB -0.019 68.835 68.868 -0.024 0.000 0.864 25 T HN 0.341 nan 8.240 nan 0.000 0.455 26 K N 0.672 121.100 120.400 0.046 0.000 2.076 26 K HA 0.110 4.430 4.320 0.001 0.000 0.204 26 K C 2.678 179.361 176.600 0.139 0.000 1.051 26 K CA 0.646 56.953 56.287 0.034 0.000 0.949 26 K CB -0.074 32.414 32.500 -0.019 0.000 0.726 26 K HN 0.183 nan 8.250 nan 0.000 0.443 27 R N 0.029 120.604 120.500 0.127 0.000 2.096 27 R HA -0.123 4.217 4.340 0.001 0.000 0.235 27 R C 2.208 178.590 176.300 0.137 0.000 1.127 27 R CA 1.375 57.541 56.100 0.110 0.000 0.968 27 R CB -0.328 30.024 30.300 0.087 0.000 0.861 27 R HN 0.197 nan 8.270 nan 0.000 0.440 28 F N 0.404 120.433 119.950 0.132 0.000 2.163 28 F HA -0.129 4.398 4.527 0.001 0.000 0.297 28 F C 1.737 177.638 175.800 0.169 0.000 1.094 28 F CA 1.197 59.277 58.000 0.133 0.000 1.290 28 F CB -0.196 38.891 39.000 0.145 0.000 1.017 28 F HN -0.172 nan 8.300 nan 0.000 0.483 29 F N 1.279 121.304 119.950 0.125 0.000 2.333 29 F HA -0.170 4.358 4.527 0.001 0.000 0.300 29 F C 2.085 177.844 175.800 -0.068 0.000 1.083 29 F CA 1.542 59.570 58.000 0.047 0.000 1.395 29 F CB -1.150 37.901 39.000 0.085 0.000 1.056 29 F HN 0.103 nan 8.300 nan 0.000 0.529 30 N N -0.320 118.441 118.700 0.102 0.000 2.092 30 N HA -0.153 4.587 4.740 0.001 0.000 0.189 30 N C 1.758 177.228 175.510 -0.067 0.000 1.040 30 N CA 0.661 53.727 53.050 0.027 0.000 0.845 30 N CB -0.176 38.327 38.487 0.027 0.000 1.017 30 N HN 0.021 nan 8.380 nan 0.000 0.426 31 L N 1.841 122.966 121.223 -0.163 0.000 2.021 31 L HA -0.227 4.114 4.340 0.001 0.000 0.215 31 L C 1.953 178.674 176.870 -0.249 0.000 1.074 31 L CA 1.771 56.475 54.840 -0.227 0.000 0.760 31 L CB -1.379 40.481 42.059 -0.332 0.000 0.889 31 L HN 0.229 nan 8.230 nan 0.000 0.433 32 D N -1.674 118.504 120.400 -0.370 0.000 2.311 32 D HA -0.164 4.477 4.640 0.001 0.000 0.212 32 D C 2.286 178.621 176.300 0.058 0.000 0.972 32 D CA 1.233 55.102 54.000 -0.218 0.000 0.887 32 D CB 0.290 40.895 40.800 -0.323 0.000 0.915 32 D HN 0.195 nan 8.370 nan 0.000 0.497 33 S N -1.748 113.970 115.700 0.029 0.000 2.506 33 S HA 0.286 4.757 4.470 0.001 0.000 0.230 33 S C 1.838 176.514 174.600 0.127 0.000 1.066 33 S CA 0.506 58.783 58.200 0.128 0.000 0.940 33 S CB -0.227 63.017 63.200 0.074 0.000 0.818 33 S HN 0.330 nan 8.310 nan 0.000 0.518 34 A N 1.366 124.205 122.820 0.033 0.000 1.834 34 A HA -0.063 4.257 4.320 0.001 0.000 0.216 34 A C 2.120 179.697 177.584 -0.012 0.000 1.203 34 A CA 1.855 53.897 52.037 0.009 0.000 0.621 34 A CB -1.557 17.425 19.000 -0.030 0.000 0.841 34 A HN 0.475 nan 8.150 nan 0.000 0.446 35 V N -1.384 118.466 119.914 -0.105 0.000 2.571 35 V HA -0.303 3.817 4.120 0.001 0.000 0.264 35 V C 1.679 177.605 176.094 -0.281 0.000 1.121 35 V CA 2.222 64.382 62.300 -0.232 0.000 1.127 35 V CB -0.744 30.858 31.823 -0.370 0.000 0.695 35 V HN 0.663 nan 8.190 nan 0.000 0.477 36 Y N -0.330 119.981 120.300 0.017 0.000 2.524 36 Y HA 0.379 4.930 4.550 0.001 0.000 0.266 36 Y C 1.264 177.183 175.900 0.031 0.000 1.180 36 Y CA -0.522 57.603 58.100 0.041 0.000 1.244 36 Y CB 0.100 38.617 38.460 0.095 0.000 1.125 36 Y HN 0.210 nan 8.280 nan 0.000 0.524 37 R N 0.631 121.208 120.500 0.128 0.000 2.500 37 R HA 0.320 4.660 4.340 0.001 0.000 0.277 37 R C -2.527 173.806 176.300 0.056 0.000 1.026 37 R CA -1.871 54.281 56.100 0.086 0.000 1.058 37 R CB -0.075 30.259 30.300 0.057 0.000 1.078 37 R HN -0.080 nan 8.270 nan 0.000 0.509 38 P HA -0.005 nan 4.420 nan 0.000 0.265 38 P C -0.296 177.015 177.300 0.018 0.000 1.187 38 P CA 0.327 63.446 63.100 0.031 0.000 0.766 38 P CB 0.805 32.521 31.700 0.027 0.000 0.820 39 G N 1.494 110.301 108.800 0.012 0.000 3.008 39 G HA2 0.184 4.145 3.960 0.001 0.000 0.148 39 G HA3 0.184 4.145 3.960 0.001 0.000 0.148 39 G C 0.530 175.431 174.900 0.002 0.000 1.184 39 G CA -0.264 44.838 45.100 0.003 0.000 1.087 39 G HN 0.286 nan 8.290 nan 0.000 0.602 40 K N -0.526 119.872 120.400 -0.003 0.000 2.147 40 K HA 0.176 4.497 4.320 0.001 0.000 0.205 40 K C 1.016 177.616 176.600 0.000 0.000 1.049 40 K CA 0.744 57.029 56.287 -0.002 0.000 0.936 40 K CB -0.609 31.887 32.500 -0.006 0.000 0.722 40 K HN 0.280 nan 8.250 nan 0.000 0.446 41 L N 1.573 122.796 121.223 0.000 0.000 2.360 41 L HA 0.203 4.544 4.340 0.001 0.000 0.271 41 L C 0.168 177.046 176.870 0.013 0.000 1.057 41 L CA -0.999 53.844 54.840 0.005 0.000 0.803 41 L CB 1.201 43.261 42.059 0.003 0.000 1.207 41 L HN 0.293 nan 8.230 nan 0.000 0.445 42 D N 0.910 121.320 120.400 0.017 0.000 2.432 42 D HA 0.124 4.765 4.640 0.001 0.000 0.258 42 D C 1.023 177.345 176.300 0.037 0.000 1.146 42 D CA -0.516 53.498 54.000 0.023 0.000 1.015 42 D CB 1.384 42.195 40.800 0.018 0.000 1.107 42 D HN 0.260 nan 8.370 nan 0.000 0.529 43 V N -0.748 119.189 119.914 0.040 0.000 2.307 43 V HA -0.235 3.886 4.120 0.001 0.000 0.245 43 V C 2.541 178.664 176.094 0.047 0.000 1.045 43 V CA 1.532 63.865 62.300 0.055 0.000 1.024 43 V CB -1.147 30.702 31.823 0.044 0.000 0.651 43 V HN 0.628 nan 8.190 nan 0.000 0.449 44 K N 0.663 121.079 120.400 0.028 0.000 2.044 44 K HA -0.232 4.089 4.320 0.001 0.000 0.210 44 K C 2.193 178.807 176.600 0.023 0.000 1.049 44 K CA 2.444 58.742 56.287 0.019 0.000 0.927 44 K CB -0.572 31.936 32.500 0.014 0.000 0.713 44 K HN 0.590 nan 8.250 nan 0.000 0.443 45 T N 1.559 116.130 114.554 0.027 0.000 2.737 45 T HA -0.073 4.277 4.350 0.001 0.000 0.265 45 T C 1.809 176.534 174.700 0.042 0.000 1.038 45 T CA 1.262 63.377 62.100 0.025 0.000 1.144 45 T CB -0.034 68.846 68.868 0.019 0.000 0.866 45 T HN 0.319 nan 8.240 nan 0.000 0.434 46 K N 0.855 121.299 120.400 0.073 0.000 2.063 46 K HA -0.103 4.218 4.320 0.001 0.000 0.208 46 K C 2.327 179.056 176.600 0.215 0.000 1.048 46 K CA 1.014 57.387 56.287 0.143 0.000 0.928 46 K CB -0.109 32.503 32.500 0.186 0.000 0.713 46 K HN 0.307 nan 8.250 nan 0.000 0.442 47 E N 0.895 121.170 120.200 0.125 0.000 2.152 47 E HA -0.077 4.273 4.350 0.001 0.000 0.192 47 E C 2.123 178.706 176.600 -0.027 0.000 0.983 47 E CA 0.658 57.080 56.400 0.037 0.000 0.818 47 E CB -0.092 29.601 29.700 -0.012 0.000 0.758 47 E HN 0.285 nan 8.360 nan 0.000 0.467 48 L N 0.079 121.296 121.223 -0.010 0.000 2.217 48 L HA -0.066 4.275 4.340 0.001 0.000 0.211 48 L C 2.497 179.336 176.870 -0.052 0.000 1.107 48 L CA 0.705 55.526 54.840 -0.032 0.000 0.783 48 L CB -0.248 41.803 42.059 -0.012 0.000 0.919 48 L HN 0.113 nan 8.230 nan 0.000 0.442 49 M N -1.095 118.490 119.600 -0.025 0.000 2.200 49 M HA -0.056 4.424 4.480 0.001 0.000 0.265 49 M C 2.312 178.564 176.300 -0.081 0.000 1.066 49 M CA 1.632 56.914 55.300 -0.030 0.000 1.127 49 M CB -0.778 31.825 32.600 0.006 0.000 1.379 49 M HN 0.321 nan 8.290 nan 0.000 0.420 50 G N 0.658 109.374 108.800 -0.141 0.000 2.422 50 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 50 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 50 G C 1.432 175.961 174.900 -0.619 0.000 1.140 50 G CA 0.428 45.211 45.100 -0.528 0.000 0.775 50 G HN 0.307 nan 8.290 nan 0.000 0.545 51 L N 0.887 121.887 121.223 -0.373 0.000 2.017 51 L HA 0.009 4.349 4.340 0.001 0.000 0.208 51 L C 2.884 179.678 176.870 -0.126 0.000 1.073 51 L CA 1.389 56.127 54.840 -0.171 0.000 0.745 51 L CB -0.645 41.359 42.059 -0.092 0.000 0.894 51 L HN 0.081 nan 8.230 nan 0.000 0.432 52 V N 0.361 120.207 119.914 -0.113 0.000 2.220 52 V HA -0.354 3.767 4.120 0.001 0.000 0.246 52 V C 2.822 178.869 176.094 -0.078 0.000 1.049 52 V CA 2.024 64.273 62.300 -0.084 0.000 1.003 52 V CB -1.557 30.227 31.823 -0.064 0.000 0.634 52 V HN 0.622 nan 8.190 nan 0.000 0.444 53 A N -0.264 122.510 122.820 -0.076 0.000 1.903 53 A HA -0.283 4.038 4.320 0.001 0.000 0.219 53 A C 2.409 179.965 177.584 -0.047 0.000 1.191 53 A CA 2.704 54.710 52.037 -0.053 0.000 0.638 53 A CB -0.924 18.055 19.000 -0.035 0.000 0.823 53 A HN 0.547 nan 8.150 nan 0.000 0.451 54 S N -0.937 114.733 115.700 -0.051 0.000 2.447 54 S HA -0.073 4.397 4.470 0.001 0.000 0.233 54 S C 1.850 176.425 174.600 -0.042 0.000 1.006 54 S CA 1.511 59.703 58.200 -0.014 0.000 0.957 54 S CB -0.312 62.920 63.200 0.052 0.000 0.773 54 S HN 0.730 nan 8.310 nan 0.000 0.507 55 T N 1.832 116.347 114.554 -0.065 0.000 2.939 55 T HA -0.009 4.341 4.350 0.001 0.000 0.254 55 T C 2.176 176.808 174.700 -0.114 0.000 1.041 55 T CA 1.206 63.255 62.100 -0.084 0.000 1.142 55 T CB -0.292 68.527 68.868 -0.081 0.000 0.874 55 T HN 0.436 nan 8.240 nan 0.000 0.452 56 V N 0.197 120.057 119.914 -0.090 0.000 2.667 56 V HA 0.111 4.231 4.120 0.001 0.000 0.252 56 V C 2.014 178.048 176.094 -0.101 0.000 1.065 56 V CA 1.371 63.617 62.300 -0.089 0.000 1.083 56 V CB -1.038 30.747 31.823 -0.062 0.000 0.692 56 V HN 0.380 nan 8.190 nan 0.000 0.468 57 L N -0.714 120.455 121.223 -0.090 0.000 2.558 57 L HA 0.336 4.676 4.340 0.001 0.000 0.225 57 L C 1.239 178.032 176.870 -0.128 0.000 1.128 57 L CA 0.126 54.916 54.840 -0.082 0.000 0.868 57 L CB -0.263 41.771 42.059 -0.042 0.000 1.006 57 L HN 0.293 nan 8.230 nan 0.000 0.454 58 R N -0.351 120.026 120.500 -0.205 0.000 3.261 58 R HA -0.201 4.140 4.340 0.001 0.000 0.257 58 R C -0.485 175.737 176.300 -0.129 0.000 1.014 58 R CA 0.452 56.318 56.100 -0.390 0.000 0.681 58 R CB -2.281 27.620 30.300 -0.664 0.000 1.155 58 R HN 0.386 nan 8.270 nan 0.000 0.424 59 C N 0.486 119.772 119.300 -0.024 0.000 2.264 59 C HA 0.276 4.736 4.460 0.001 0.000 0.322 59 C C 1.658 176.688 174.990 0.067 0.000 1.210 59 C CA -0.892 58.150 59.018 0.040 0.000 1.539 59 C CB 0.716 28.471 27.740 0.025 0.000 2.167 59 C HN 0.524 nan 8.230 nan 0.000 0.463 60 D N 2.038 122.498 120.400 0.101 0.000 2.117 60 D HA -0.121 4.520 4.640 0.001 0.000 0.197 60 D C 1.529 177.808 176.300 -0.035 0.000 0.987 60 D CA 1.638 55.662 54.000 0.039 0.000 0.829 60 D CB 0.132 40.944 40.800 0.019 0.000 0.961 60 D HN 0.730 nan 8.370 nan 0.000 0.460 61 D N 0.071 120.461 120.400 -0.016 0.000 2.117 61 D HA -0.112 4.528 4.640 0.001 0.000 0.197 61 D C 2.261 178.551 176.300 -0.017 0.000 0.987 61 D CA 0.669 54.650 54.000 -0.031 0.000 0.829 61 D CB -0.068 40.721 40.800 -0.017 0.000 0.961 61 D HN 0.234 nan 8.370 nan 0.000 0.460 62 C N 0.548 119.861 119.300 0.022 0.000 2.440 62 C HA -0.030 4.431 4.460 0.001 0.000 0.278 62 C C 2.841 177.926 174.990 0.159 0.000 1.295 62 C CA -0.184 58.896 59.018 0.103 0.000 1.738 62 C CB -1.043 26.780 27.740 0.138 0.000 1.987 62 C HN 0.330 nan 8.230 nan 0.000 0.492 63 I N 0.862 121.465 120.570 0.054 0.000 2.142 63 I HA -0.214 3.957 4.170 0.001 0.000 0.240 63 I C 2.890 178.934 176.117 -0.122 0.000 1.078 63 I CA 1.599 62.899 61.300 -0.000 0.000 1.343 63 I CB -0.480 37.494 38.000 -0.043 0.000 1.046 63 I HN 0.297 nan 8.210 nan 0.000 0.405 64 R N -0.204 120.119 120.500 -0.294 0.000 2.094 64 R HA -0.269 4.072 4.340 0.001 0.000 0.239 64 R C 2.434 178.549 176.300 -0.308 0.000 1.137 64 R CA 2.289 57.996 56.100 -0.654 0.000 0.943 64 R CB -0.818 28.985 30.300 -0.829 0.000 0.850 64 R HN 0.355 nan 8.270 nan 0.000 0.433 65 Y N 0.972 121.114 120.300 -0.262 0.000 2.128 65 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 65 Y C 2.224 177.960 175.900 -0.274 0.000 1.154 65 Y CA 1.748 59.701 58.100 -0.245 0.000 1.149 65 Y CB -0.344 37.923 38.460 -0.322 0.000 0.976 65 Y HN 0.170 nan 8.280 nan 0.000 0.505 66 H N -0.205 118.694 119.070 -0.285 0.000 2.457 66 H HA -0.079 4.478 4.556 0.001 0.000 0.294 66 H C 2.437 177.602 175.328 -0.271 0.000 1.064 66 H CA 1.525 57.347 56.048 -0.377 0.000 1.330 66 H CB -0.164 29.482 29.762 -0.193 0.000 1.395 66 H HN 0.407 nan 8.280 nan 0.000 0.541 67 L N 0.581 121.752 121.223 -0.086 0.000 2.027 67 L HA -0.153 4.188 4.340 0.001 0.000 0.206 67 L C 2.838 179.704 176.870 -0.007 0.000 1.074 67 L CA 1.216 56.044 54.840 -0.020 0.000 0.745 67 L CB -0.426 41.652 42.059 0.031 0.000 0.898 67 L HN 0.164 nan 8.230 nan 0.000 0.433 68 V N -1.794 118.110 119.914 -0.017 0.000 2.255 68 V HA -0.291 3.830 4.120 0.001 0.000 0.247 68 V C 2.581 178.605 176.094 -0.116 0.000 1.051 68 V CA 1.541 63.836 62.300 -0.008 0.000 1.018 68 V CB -0.790 31.040 31.823 0.012 0.000 0.641 68 V HN 0.392 nan 8.190 nan 0.000 0.445 69 R N -0.423 119.906 120.500 -0.284 0.000 2.091 69 R HA -0.152 4.188 4.340 0.001 0.000 0.238 69 R C 2.426 178.648 176.300 -0.130 0.000 1.136 69 R CA 2.012 57.952 56.100 -0.266 0.000 0.959 69 R CB -1.191 28.833 30.300 -0.459 0.000 0.856 69 R HN 0.644 nan 8.270 nan 0.000 0.437 70 C N -0.059 119.183 119.300 -0.097 0.000 2.436 70 C HA -0.075 4.385 4.460 0.001 0.000 0.277 70 C C 2.862 177.841 174.990 -0.018 0.000 1.241 70 C CA 0.554 59.548 59.018 -0.040 0.000 1.721 70 C CB -0.823 26.905 27.740 -0.020 0.000 2.043 70 C HN 0.271 nan 8.230 nan 0.000 0.472 71 V N 1.909 121.820 119.914 -0.006 0.000 2.282 71 V HA -0.307 3.814 4.120 0.001 0.000 0.249 71 V C 2.568 178.660 176.094 -0.003 0.000 1.057 71 V CA 2.503 64.809 62.300 0.009 0.000 1.032 71 V CB -1.142 30.697 31.823 0.027 0.000 0.645 71 V HN 0.780 nan 8.190 nan 0.000 0.447 72 Q N 0.036 119.824 119.800 -0.018 0.000 2.515 72 Q HA -0.148 4.193 4.340 0.001 0.000 0.212 72 Q C 1.538 177.527 176.000 -0.019 0.000 0.970 72 Q CA 1.417 57.208 55.803 -0.020 0.000 0.941 72 Q CB -0.085 28.635 28.738 -0.030 0.000 0.998 72 Q HN 0.580 nan 8.270 nan 0.000 0.518 73 E N -0.530 119.659 120.200 -0.020 0.000 2.501 73 E HA 0.207 4.557 4.350 0.001 0.000 0.201 73 E C 0.636 177.234 176.600 -0.002 0.000 1.016 73 E CA 0.628 57.021 56.400 -0.012 0.000 0.920 73 E CB 0.525 30.215 29.700 -0.017 0.000 1.023 73 E HN 0.514 nan 8.360 nan 0.000 0.474 74 G N 0.368 109.168 108.800 0.000 0.000 2.493 74 G HA2 -0.271 3.690 3.960 0.001 0.000 0.206 74 G HA3 -0.271 3.690 3.960 0.001 0.000 0.206 74 G C 0.622 175.528 174.900 0.010 0.000 1.109 74 G CA -0.113 44.990 45.100 0.005 0.000 0.689 74 G HN 0.684 nan 8.290 nan 0.000 0.516 75 A N 0.899 123.725 122.820 0.010 0.000 2.615 75 A HA 0.432 4.752 4.320 0.001 0.000 0.240 75 A C 1.062 178.661 177.584 0.025 0.000 1.003 75 A CA 1.748 53.796 52.037 0.017 0.000 0.778 75 A CB -0.173 18.836 19.000 0.015 0.000 0.907 75 A HN 2.229 nan 8.150 nan 0.000 0.507 76 S N 1.405 117.124 115.700 0.032 0.000 2.651 76 S HA 0.449 4.920 4.470 0.001 0.000 0.291 76 S C 0.389 175.027 174.600 0.064 0.000 1.141 76 S CA -0.261 57.962 58.200 0.039 0.000 1.027 76 S CB 1.306 64.524 63.200 0.030 0.000 1.043 76 S HN 0.589 nan 8.310 nan 0.000 0.530 77 D N 1.300 121.745 120.400 0.075 0.000 2.172 77 D HA -0.126 4.514 4.640 0.001 0.000 0.196 77 D C 1.626 178.019 176.300 0.155 0.000 0.999 77 D CA 1.830 55.907 54.000 0.129 0.000 0.856 77 D CB -0.332 40.527 40.800 0.099 0.000 0.934 77 D HN 0.735 nan 8.370 nan 0.000 0.453 78 E N 0.830 121.082 120.200 0.087 0.000 2.038 78 E HA -0.174 4.177 4.350 0.001 0.000 0.195 78 E C 2.057 178.720 176.600 0.106 0.000 1.000 78 E CA 1.197 57.646 56.400 0.081 0.000 0.803 78 E CB -0.297 29.426 29.700 0.039 0.000 0.750 78 E HN 0.475 nan 8.360 nan 0.000 0.448 79 E N 0.205 120.451 120.200 0.077 0.000 2.106 79 E HA -0.118 4.232 4.350 0.001 0.000 0.192 79 E C 2.144 178.785 176.600 0.068 0.000 0.984 79 E CA 0.792 57.228 56.400 0.061 0.000 0.806 79 E CB -0.166 29.558 29.700 0.040 0.000 0.750 79 E HN 0.264 nan 8.360 nan 0.000 0.458 80 I N 0.145 120.767 120.570 0.087 0.000 2.315 80 I HA -0.222 3.949 4.170 0.001 0.000 0.248 80 I C 1.933 178.077 176.117 0.045 0.000 1.117 80 I CA 0.931 62.268 61.300 0.061 0.000 1.404 80 I CB -0.083 37.964 38.000 0.078 0.000 1.071 80 I HN 0.037 nan 8.210 nan 0.000 0.419 81 F N 1.246 121.203 119.950 0.011 0.000 2.259 81 F HA -0.133 4.394 4.527 0.000 0.000 0.298 81 F C 2.453 178.257 175.800 0.007 0.000 1.088 81 F CA 1.332 59.339 58.000 0.011 0.000 1.358 81 F CB -0.165 38.842 39.000 0.012 0.000 1.040 81 F HN 0.015 nan 8.300 nan 0.000 0.505 82 E N -0.432 119.861 120.200 0.154 0.000 2.204 82 E HA -0.197 4.154 4.350 0.001 0.000 0.195 82 E C 2.275 178.889 176.600 0.024 0.000 0.990 82 E CA 0.858 57.308 56.400 0.084 0.000 0.821 82 E CB -0.169 29.571 29.700 0.066 0.000 0.750 82 E HN 0.404 nan 8.360 nan 0.000 0.477 83 A N 0.726 123.544 122.820 -0.003 0.000 1.898 83 A HA -0.076 4.244 4.320 0.001 0.000 0.214 83 A C 2.107 179.645 177.584 -0.076 0.000 1.183 83 A CA 0.613 52.629 52.037 -0.035 0.000 0.622 83 A CB -0.425 18.552 19.000 -0.038 0.000 0.824 83 A HN 0.118 nan 8.150 nan 0.000 0.444 84 L N -0.257 120.881 121.223 -0.142 0.000 2.046 84 L HA -0.203 4.138 4.340 0.001 0.000 0.208 84 L C 2.010 178.794 176.870 -0.143 0.000 1.077 84 L CA 1.463 56.175 54.840 -0.212 0.000 0.747 84 L CB -0.770 41.010 42.059 -0.464 0.000 0.896 84 L HN 0.308 nan 8.230 nan 0.000 0.432 85 D N 0.338 120.685 120.400 -0.088 0.000 2.149 85 D HA -0.172 4.468 4.640 0.001 0.000 0.198 85 D C 2.255 178.543 176.300 -0.021 0.000 0.990 85 D CA 1.243 55.230 54.000 -0.021 0.000 0.839 85 D CB -0.078 40.746 40.800 0.041 0.000 0.948 85 D HN 0.338 nan 8.370 nan 0.000 0.460 86 I N 1.041 121.596 120.570 -0.026 0.000 2.179 86 I HA -0.268 3.903 4.170 0.001 0.000 0.242 86 I C 2.471 178.567 176.117 -0.034 0.000 1.088 86 I CA 1.027 62.313 61.300 -0.023 0.000 1.357 86 I CB -0.176 37.810 38.000 -0.022 0.000 1.051 86 I HN -0.066 nan 8.210 nan 0.000 0.409 87 A N 0.634 123.423 122.820 -0.051 0.000 1.902 87 A HA -0.204 4.117 4.320 0.001 0.000 0.217 87 A C 2.381 179.935 177.584 -0.051 0.000 1.181 87 A CA 1.359 53.362 52.037 -0.058 0.000 0.623 87 A CB -0.846 18.109 19.000 -0.076 0.000 0.818 87 A HN 0.428 nan 8.150 nan 0.000 0.443 88 L N -0.295 120.899 121.223 -0.049 0.000 2.012 88 L HA -0.175 4.166 4.340 0.001 0.000 0.210 88 L C 2.513 179.371 176.870 -0.019 0.000 1.073 88 L CA 1.733 56.554 54.840 -0.032 0.000 0.748 88 L CB -0.270 41.776 42.059 -0.022 0.000 0.891 88 L HN 0.288 nan 8.230 nan 0.000 0.431 89 V N -0.975 118.930 119.914 -0.015 0.000 2.358 89 V HA -0.231 3.889 4.120 0.001 0.000 0.246 89 V C 2.365 178.451 176.094 -0.013 0.000 1.047 89 V CA 1.437 63.732 62.300 -0.008 0.000 1.035 89 V CB -0.010 31.811 31.823 -0.004 0.000 0.658 89 V HN 0.250 nan 8.190 nan 0.000 0.452 90 V N 0.827 120.730 119.914 -0.019 0.000 2.283 90 V HA -0.097 4.024 4.120 0.001 0.000 0.243 90 V C 2.622 178.700 176.094 -0.025 0.000 1.039 90 V CA 2.149 64.436 62.300 -0.021 0.000 1.016 90 V CB -1.306 30.503 31.823 -0.024 0.000 0.650 90 V HN 0.589 nan 8.190 nan 0.000 0.449 91 G N -0.975 107.804 108.800 -0.034 0.000 2.448 91 G HA2 0.337 4.298 3.960 0.001 0.000 0.218 91 G HA3 0.337 4.298 3.960 0.001 0.000 0.218 91 G C 0.853 175.734 174.900 -0.033 0.000 1.135 91 G CA 0.955 46.030 45.100 -0.042 0.000 0.784 91 G HN 1.115 nan 8.290 nan 0.000 0.543 92 G N -0.997 107.789 108.800 -0.023 0.000 2.710 92 G HA2 0.014 3.974 3.960 0.001 0.000 0.668 92 G HA3 0.014 3.974 3.960 0.001 0.000 0.668 92 G C 0.953 175.849 174.900 -0.007 0.000 1.320 92 G CA 0.435 45.528 45.100 -0.013 0.000 0.860 92 G HN 1.094 nan 8.290 nan 0.000 0.538 93 S N -0.910 114.792 115.700 0.003 0.000 2.465 93 S HA -0.125 4.346 4.470 0.001 0.000 0.241 93 S C 2.543 177.156 174.600 0.021 0.000 1.000 93 S CA 2.488 60.696 58.200 0.013 0.000 0.964 93 S CB -0.562 62.647 63.200 0.015 0.000 0.763 93 S HN 1.610 nan 8.310 nan 0.000 0.512 94 I N 1.667 122.245 120.570 0.013 0.000 2.916 94 I HA 0.051 4.222 4.170 0.001 0.000 0.267 94 I C 2.131 178.276 176.117 0.047 0.000 1.263 94 I CA 0.754 62.072 61.300 0.029 0.000 1.471 94 I CB -1.181 36.825 38.000 0.009 0.000 1.089 94 I HN 0.317 nan 8.210 nan 0.000 0.468 95 V N -1.166 118.754 119.914 0.010 0.000 3.306 95 V HA 0.093 4.213 4.120 0.001 0.000 0.264 95 V C 2.185 178.342 176.094 0.105 0.000 1.149 95 V CA 0.791 63.094 62.300 0.006 0.000 1.143 95 V CB -0.698 31.089 31.823 -0.059 0.000 0.767 95 V HN 0.433 nan 8.190 nan 0.000 0.476 96 I N 0.888 121.506 120.570 0.079 0.000 2.248 96 I HA -0.149 4.022 4.170 0.001 0.000 0.248 96 I C -0.020 176.148 176.117 0.085 0.000 1.107 96 I CA 1.992 63.334 61.300 0.070 0.000 1.373 96 I CB -1.370 36.661 38.000 0.051 0.000 1.055 96 I HN 0.394 nan 8.210 nan 0.000 0.418 97 P HA -0.124 nan 4.420 nan 0.000 0.217 97 P C 1.149 178.433 177.300 -0.027 0.000 1.151 97 P CA 1.516 64.628 63.100 0.021 0.000 0.828 97 P CB -0.093 31.591 31.700 -0.027 0.000 0.788 98 H N -1.870 117.195 119.070 -0.008 0.000 2.524 98 H HA 0.021 4.578 4.556 0.001 0.000 0.282 98 H C 1.670 176.981 175.328 -0.028 0.000 1.016 98 H CA 0.471 56.508 56.048 -0.018 0.000 1.270 98 H CB -0.817 28.929 29.762 -0.027 0.000 1.394 98 H HN 0.027 nan 8.280 nan 0.000 0.568 99 L N 0.391 121.670 121.223 0.094 0.000 2.072 99 L HA -0.015 4.326 4.340 0.001 0.000 0.205 99 L C 2.188 179.077 176.870 0.032 0.000 1.079 99 L CA 1.340 56.190 54.840 0.017 0.000 0.752 99 L CB -0.280 41.779 42.059 -0.001 0.000 0.906 99 L HN -0.071 nan 8.230 nan 0.000 0.436 100 R N -0.372 120.156 120.500 0.047 0.000 2.132 100 R HA -0.169 4.171 4.340 0.001 0.000 0.233 100 R C 2.314 178.649 176.300 0.059 0.000 1.125 100 R CA 2.332 58.465 56.100 0.054 0.000 0.914 100 R CB -0.455 29.865 30.300 0.033 0.000 0.845 100 R HN 0.265 nan 8.270 nan 0.000 0.431 101 R N -0.191 120.329 120.500 0.034 0.000 2.261 101 R HA -0.141 4.200 4.340 0.001 0.000 0.236 101 R C 2.044 178.397 176.300 0.089 0.000 1.141 101 R CA 1.082 57.213 56.100 0.051 0.000 1.001 101 R CB -0.258 30.041 30.300 -0.002 0.000 0.866 101 R HN 0.309 nan 8.270 nan 0.000 0.468 102 A N 0.381 123.238 122.820 0.062 0.000 1.878 102 A HA -0.030 4.291 4.320 0.001 0.000 0.213 102 A C 2.293 179.955 177.584 0.131 0.000 1.192 102 A CA 0.686 52.758 52.037 0.057 0.000 0.619 102 A CB -0.268 18.724 19.000 -0.014 0.000 0.837 102 A HN 0.083 nan 8.150 nan 0.000 0.446 103 V N 0.200 120.187 119.914 0.121 0.000 2.295 103 V HA -0.189 3.931 4.120 0.001 0.000 0.246 103 V C 2.815 179.012 176.094 0.171 0.000 1.049 103 V CA 2.063 64.477 62.300 0.191 0.000 1.024 103 V CB -1.393 30.577 31.823 0.245 0.000 0.648 103 V HN 0.599 nan 8.190 nan 0.000 0.447 104 G N -1.405 107.481 108.800 0.145 0.000 2.432 104 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 104 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 104 G C 1.567 176.547 174.900 0.134 0.000 1.135 104 G CA 0.872 46.042 45.100 0.117 0.000 0.767 104 G HN 0.493 nan 8.290 nan 0.000 0.550 105 F N 0.403 120.371 119.950 0.030 0.000 2.163 105 F HA 0.096 4.623 4.527 0.001 0.000 0.297 105 F C 2.310 178.125 175.800 0.025 0.000 1.094 105 F CA 0.871 58.885 58.000 0.023 0.000 1.290 105 F CB -0.109 38.903 39.000 0.020 0.000 1.017 105 F HN 0.106 nan 8.300 nan 0.000 0.483 106 L N 1.474 122.866 121.223 0.282 0.000 1.970 106 L HA -0.246 4.094 4.340 0.001 0.000 0.212 106 L C 2.455 179.365 176.870 0.066 0.000 1.071 106 L CA 2.556 57.506 54.840 0.183 0.000 0.751 106 L CB -1.347 40.823 42.059 0.185 0.000 0.889 106 L HN 0.466 nan 8.230 nan 0.000 0.432 107 E N -1.092 119.143 120.200 0.060 0.000 2.472 107 E HA -0.265 4.085 4.350 0.001 0.000 0.200 107 E C 1.783 178.364 176.600 -0.032 0.000 1.046 107 E CA 1.155 57.567 56.400 0.019 0.000 0.871 107 E CB -0.450 29.268 29.700 0.029 0.000 0.806 107 E HN 0.763 nan 8.360 nan 0.000 0.533 108 E N 0.621 120.770 120.200 -0.085 0.000 2.371 108 E HA 0.003 4.353 4.350 0.001 0.000 0.194 108 E C 1.727 178.215 176.600 -0.186 0.000 1.012 108 E CA 0.154 56.457 56.400 -0.161 0.000 0.860 108 E CB 0.192 29.726 29.700 -0.277 0.000 0.811 108 E HN 0.368 nan 8.360 nan 0.000 0.502 109 L N -0.018 121.112 121.223 -0.156 0.000 2.554 109 L HA 0.147 4.487 4.340 0.001 0.000 0.225 109 L C 1.874 178.714 176.870 -0.051 0.000 1.104 109 L CA -0.040 54.733 54.840 -0.112 0.000 0.866 109 L CB 0.205 42.224 42.059 -0.066 0.000 1.047 109 L HN -0.065 nan 8.230 nan 0.000 0.468 110 R N -0.194 120.284 120.500 -0.036 0.000 2.282 110 R HA 0.040 4.381 4.340 0.001 0.000 0.195 110 R C 1.102 177.387 176.300 -0.025 0.000 0.909 110 R CA 0.297 56.386 56.100 -0.018 0.000 1.039 110 R CB 0.053 30.352 30.300 -0.002 0.000 1.015 110 R HN 0.070 nan 8.270 nan 0.000 0.513 111 E N 0.322 120.499 120.200 -0.038 0.000 2.370 111 E HA 0.176 4.526 4.350 0.001 0.000 0.194 111 E C 0.997 177.570 176.600 -0.045 0.000 1.057 111 E CA 0.039 56.417 56.400 -0.037 0.000 1.011 111 E CB 0.078 29.755 29.700 -0.039 0.000 1.132 111 E HN 0.163 nan 8.360 nan 0.000 0.450 112 M N -1.199 118.373 119.600 -0.045 0.000 1.778 112 M HA 0.069 4.550 4.480 0.001 0.000 0.187 112 M C 1.120 177.401 176.300 -0.033 0.000 1.383 112 M CA 0.580 55.852 55.300 -0.046 0.000 0.883 112 M CB 0.337 32.895 32.600 -0.070 0.000 1.599 112 M HN 0.107 nan 8.290 nan 0.000 0.592 113 E N 0.752 120.934 120.200 -0.030 0.000 2.268 113 E HA -0.228 4.122 4.350 0.001 0.000 0.195 113 E C 1.597 178.189 176.600 -0.015 0.000 0.995 113 E CA 1.539 57.928 56.400 -0.019 0.000 0.836 113 E CB -0.205 29.486 29.700 -0.014 0.000 0.763 113 E HN 0.368 nan 8.360 nan 0.000 0.491 114 K N 1.716 122.106 120.400 -0.016 0.000 2.026 114 K HA -0.122 4.199 4.320 0.001 0.000 0.208 114 K C 0.575 177.168 176.600 -0.012 0.000 1.048 114 K CA 1.742 58.021 56.287 -0.013 0.000 0.929 114 K CB -0.230 32.262 32.500 -0.014 0.000 0.713 114 K HN 0.111 nan 8.250 nan 0.000 0.439 115 N N 0.737 119.428 118.700 -0.015 0.000 2.509 115 N HA 0.188 4.928 4.740 0.001 0.000 0.239 115 N C -0.822 174.680 175.510 -0.012 0.000 1.215 115 N CA 0.730 53.772 53.050 -0.013 0.000 0.882 115 N CB 0.396 38.874 38.487 -0.016 0.000 1.189 115 N HN 0.420 nan 8.380 nan 0.000 0.490 116 G N 0.923 109.716 108.800 -0.011 0.000 2.329 116 G HA2 -0.267 3.694 3.960 0.001 0.000 0.204 116 G HA3 -0.267 3.694 3.960 0.001 0.000 0.204 116 G C -0.426 174.468 174.900 -0.009 0.000 0.435 116 G CA 0.087 45.182 45.100 -0.009 0.000 0.977 116 G HN 0.478 nan 8.290 nan 0.000 0.366 117 E N 1.345 121.538 120.200 -0.010 0.000 2.335 117 E HA 0.466 4.816 4.350 0.001 0.000 0.280 117 E C 0.473 177.068 176.600 -0.008 0.000 0.918 117 E CA -0.715 55.679 56.400 -0.010 0.000 0.765 117 E CB 1.226 30.916 29.700 -0.016 0.000 1.218 117 E HN 0.366 nan 8.360 nan 0.000 0.425 118 T N 3.182 117.734 114.554 -0.004 0.000 2.855 118 T HA 0.255 4.606 4.350 0.001 0.000 0.314 118 T C 0.184 174.885 174.700 0.002 0.000 1.077 118 T CA 0.343 62.443 62.100 0.001 0.000 1.095 118 T CB 0.137 69.008 68.868 0.005 0.000 0.987 118 T HN 0.297 nan 8.240 nan 0.000 0.546 119 I N 1.620 122.194 120.570 0.006 0.000 2.497 119 I HA 0.231 4.402 4.170 0.001 0.000 0.284 119 I C 0.503 176.632 176.117 0.020 0.000 1.060 119 I CA -0.653 60.654 61.300 0.012 0.000 1.071 119 I CB 1.857 39.861 38.000 0.005 0.000 1.216 119 I HN 0.575 nan 8.210 nan 0.000 0.442 120 S N 0.000 115.721 115.700 0.035 0.000 2.498 120 S HA 0.000 4.470 4.470 0.001 0.000 0.327 120 S CA 0.000 58.229 58.200 0.048 0.000 1.107 120 S CB 0.000 63.237 63.200 0.062 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517