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 3df4_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N -1.584 118.990 120.570 0.006 0.000 4.676 2 I HA 0.377 4.547 4.170 -0.000 0.000 0.306 2 I C -0.325 175.795 176.117 0.005 0.000 1.178 2 I CA 0.131 61.434 61.300 0.005 0.000 1.335 2 I CB 0.206 38.209 38.000 0.004 0.000 1.541 2 I HN 0.678 nan 8.210 nan 0.000 0.469 3 R N 2.437 122.941 120.500 0.006 0.000 2.502 3 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 3 R C -0.842 175.463 176.300 0.009 0.000 1.018 3 R CA -0.415 55.689 56.100 0.007 0.000 0.899 3 R CB 2.151 32.454 30.300 0.006 0.000 1.181 3 R HN 0.004 nan 8.270 nan 0.000 0.444 4 E N 2.457 122.662 120.200 0.009 0.000 2.349 4 E HA 0.009 4.359 4.350 -0.000 0.000 0.265 4 E C 0.868 177.476 176.600 0.013 0.000 1.064 4 E CA -0.112 56.294 56.400 0.011 0.000 0.886 4 E CB 1.190 30.896 29.700 0.010 0.000 1.036 4 E HN 0.684 nan 8.360 nan 0.000 0.413 5 E N 2.948 123.157 120.200 0.016 0.000 2.267 5 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 5 E C 1.348 177.959 176.600 0.018 0.000 0.998 5 E CA 0.483 56.895 56.400 0.019 0.000 0.830 5 E CB 0.067 29.780 29.700 0.022 0.000 0.751 5 E HN 0.174 nan 8.360 nan 0.000 0.491 6 R N 0.629 121.138 120.500 0.015 0.000 2.211 6 R HA -0.051 4.289 4.340 -0.000 0.000 0.240 6 R C 1.801 178.109 176.300 0.014 0.000 1.144 6 R CA 0.843 56.951 56.100 0.014 0.000 0.992 6 R CB -0.269 30.037 30.300 0.011 0.000 0.869 6 R HN 0.382 nan 8.270 nan 0.000 0.462 7 L N -0.285 120.947 121.223 0.014 0.000 2.878 7 L HA 0.178 4.518 4.340 -0.000 0.000 0.253 7 L C 0.909 177.788 176.870 0.015 0.000 1.135 7 L CA 0.281 55.130 54.840 0.014 0.000 0.943 7 L CB 0.021 42.087 42.059 0.011 0.000 1.307 7 L HN 0.054 nan 8.230 nan 0.000 0.545 8 L N 2.130 123.363 121.223 0.017 0.000 2.869 8 L HA -0.047 4.293 4.340 -0.000 0.000 0.259 8 L C 1.816 178.700 176.870 0.024 0.000 1.162 8 L CA 0.309 55.160 54.840 0.018 0.000 0.975 8 L CB -0.244 41.827 42.059 0.020 0.000 1.217 8 L HN 0.201 nan 8.230 nan 0.000 0.418 9 K N -0.922 119.493 120.400 0.025 0.000 2.446 9 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 9 K C 1.304 177.921 176.600 0.028 0.000 1.027 9 K CA 0.138 56.444 56.287 0.031 0.000 1.166 9 K CB -0.314 32.203 32.500 0.030 0.000 0.869 9 K HN 0.100 nan 8.250 nan 0.000 0.504 10 V N 1.728 121.653 119.914 0.019 0.000 2.223 10 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 10 V C 1.286 177.391 176.094 0.018 0.000 1.061 10 V CA 1.526 63.836 62.300 0.016 0.000 1.035 10 V CB -0.707 31.120 31.823 0.006 0.000 0.653 10 V HN 0.393 nan 8.190 nan 0.000 0.454 11 L N 1.674 122.899 121.223 0.004 0.000 2.852 11 L HA -0.096 4.244 4.340 -0.000 0.000 0.281 11 L C 1.614 178.505 176.870 0.034 0.000 1.110 11 L CA 1.116 55.956 54.840 0.000 0.000 1.030 11 L CB -1.489 40.546 42.059 -0.040 0.000 1.405 11 L HN 0.393 nan 8.230 nan 0.000 0.464 12 R N 2.191 122.714 120.500 0.038 0.000 2.112 12 R HA 0.339 4.679 4.340 -0.000 0.000 0.216 12 R C 0.383 176.703 176.300 0.034 0.000 1.080 12 R CA 1.054 57.176 56.100 0.036 0.000 0.996 12 R CB 0.536 30.855 30.300 0.032 0.000 0.902 12 R HN 0.780 nan 8.270 nan 0.000 0.449 13 A N 0.796 123.640 122.820 0.040 0.000 2.590 13 A HA 0.346 4.666 4.320 -0.000 0.000 0.296 13 A C -2.773 174.847 177.584 0.059 0.000 1.050 13 A CA -1.123 50.938 52.037 0.039 0.000 0.697 13 A CB 1.628 20.626 19.000 -0.003 0.000 1.277 13 A HN -0.108 nan 8.150 nan 0.000 0.411 14 P HA 0.140 nan 4.420 nan 0.000 0.268 14 P C 0.286 177.622 177.300 0.059 0.000 1.541 14 P CA 0.360 63.506 63.100 0.076 0.000 1.093 14 P CB 0.348 32.100 31.700 0.087 0.000 1.551 15 H N 4.918 123.982 119.070 -0.009 0.000 2.267 15 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 15 H C 0.454 175.774 175.328 -0.015 0.000 1.080 15 H CA 1.220 57.256 56.048 -0.020 0.000 1.278 15 H CB -0.936 28.858 29.762 0.053 0.000 1.365 15 H HN 0.043 nan 8.280 nan 0.000 0.489 16 V N 1.739 121.539 119.914 -0.191 0.000 5.908 16 V HA -0.260 3.860 4.120 -0.000 0.000 0.169 16 V C -0.095 175.791 176.094 -0.347 0.000 0.736 16 V CA 1.374 63.535 62.300 -0.233 0.000 0.590 16 V CB -1.642 30.122 31.823 -0.099 0.000 0.574 16 V HN 0.565 nan 8.190 nan 0.000 0.390 17 S N 3.010 118.431 115.700 -0.466 0.000 2.579 17 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 17 S C -0.352 174.163 174.600 -0.143 0.000 1.141 17 S CA -0.822 57.189 58.200 -0.315 0.000 0.843 17 S CB 2.359 65.314 63.200 -0.408 0.000 1.122 17 S HN 0.805 nan 8.310 nan 0.000 0.468 18 E N 0.794 120.952 120.200 -0.070 0.000 9.124 18 E HA -0.188 4.162 4.350 -0.000 0.000 0.465 18 E C -0.063 176.534 176.600 -0.006 0.000 1.360 18 E CA 0.318 56.709 56.400 -0.015 0.000 2.361 18 E CB -0.172 29.542 29.700 0.024 0.000 1.026 18 E HN 0.784 nan 8.360 nan 0.000 0.374 19 K N 0.518 120.924 120.400 0.010 0.000 2.664 19 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 19 K C 1.313 177.930 176.600 0.028 0.000 1.028 19 K CA 0.951 57.246 56.287 0.014 0.000 1.005 19 K CB -0.158 32.352 32.500 0.018 0.000 0.815 19 K HN 0.428 nan 8.250 nan 0.000 0.496 20 A N 0.084 122.926 122.820 0.037 0.000 2.179 20 A HA -0.047 4.273 4.320 -0.000 0.000 0.224 20 A C 1.945 179.554 177.584 0.042 0.000 1.759 20 A CA 0.856 52.932 52.037 0.066 0.000 0.688 20 A CB -1.021 18.046 19.000 0.111 0.000 1.342 20 A HN 0.417 nan 8.150 nan 0.000 0.543 21 S N 0.785 116.493 115.700 0.012 0.000 2.389 21 S HA -0.325 4.145 4.470 -0.000 0.000 0.229 21 S C 2.112 176.687 174.600 -0.042 0.000 1.048 21 S CA 3.299 61.464 58.200 -0.058 0.000 1.117 21 S CB -2.092 61.046 63.200 -0.103 0.000 1.020 21 S HN 1.128 nan 8.310 nan 0.000 0.430 22 T N 1.896 116.428 114.554 -0.038 0.000 2.592 22 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 22 T C 1.996 176.692 174.700 -0.006 0.000 1.060 22 T CA 2.433 64.519 62.100 -0.024 0.000 1.167 22 T CB -1.513 67.342 68.868 -0.021 0.000 0.863 22 T HN 0.842 nan 8.240 nan 0.000 0.431 23 A N 1.931 124.754 122.820 0.006 0.000 1.859 23 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 23 A C 2.257 179.856 177.584 0.025 0.000 1.198 23 A CA 2.006 54.054 52.037 0.018 0.000 0.629 23 A CB -0.834 18.183 19.000 0.028 0.000 0.830 23 A HN 0.509 nan 8.150 nan 0.000 0.446 24 M N -0.061 119.560 119.600 0.036 0.000 2.915 24 M HA 0.120 4.600 4.480 -0.000 0.000 0.206 24 M C 0.961 177.271 176.300 0.017 0.000 1.271 24 M CA 0.833 56.164 55.300 0.052 0.000 1.122 24 M CB -0.828 31.840 32.600 0.113 0.000 1.655 24 M HN 0.758 nan 8.290 nan 0.000 0.434 25 E N -1.075 119.129 120.200 0.006 0.000 2.783 25 E HA 0.040 4.390 4.350 -0.000 0.000 0.205 25 E C 1.006 177.609 176.600 0.005 0.000 0.955 25 E CA -0.067 56.330 56.400 -0.004 0.000 1.594 25 E CB 0.633 30.320 29.700 -0.022 0.000 1.686 25 E HN 0.049 nan 8.360 nan 0.000 0.902 26 K N 0.631 121.035 120.400 0.006 0.000 2.525 26 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 26 K C 1.492 178.100 176.600 0.012 0.000 1.029 26 K CA 0.672 56.964 56.287 0.008 0.000 1.029 26 K CB 0.696 33.200 32.500 0.005 0.000 0.814 26 K HN 0.030 nan 8.250 nan 0.000 0.503 27 S N 0.677 116.387 115.700 0.016 0.000 2.564 27 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 27 S C 0.143 174.756 174.600 0.023 0.000 1.067 27 S CA 0.134 58.346 58.200 0.020 0.000 0.908 27 S CB 0.074 63.290 63.200 0.026 0.000 0.809 27 S HN 0.521 nan 8.310 nan 0.000 0.491 28 N N -0.132 118.582 118.700 0.024 0.000 4.149 28 N HA 0.084 4.824 4.740 -0.000 0.000 0.231 28 N C -0.618 174.908 175.510 0.028 0.000 1.279 28 N CA 0.234 53.300 53.050 0.026 0.000 0.757 28 N CB -0.348 38.158 38.487 0.030 0.000 1.534 28 N HN 0.690 nan 8.380 nan 0.000 0.414 29 T N -1.623 112.948 114.554 0.029 0.000 0.541 29 T HA -0.146 4.203 4.350 -0.000 0.000 0.774 29 T C -0.428 174.267 174.700 -0.008 0.000 0.992 29 T CA 0.418 62.534 62.100 0.026 0.000 4.077 29 T CB -1.122 67.785 68.868 0.064 0.000 2.303 29 T HN 1.540 nan 8.240 nan 0.000 0.398 30 I N 0.888 121.435 120.570 -0.038 0.000 2.722 30 I HA 0.656 4.826 4.170 -0.000 0.000 0.292 30 I C -0.356 175.675 176.117 -0.143 0.000 1.267 30 I CA -0.860 60.395 61.300 -0.075 0.000 1.036 30 I CB 1.846 39.831 38.000 -0.025 0.000 1.281 30 I HN 1.159 nan 8.210 nan 0.000 0.423 31 V N 6.078 125.870 119.914 -0.204 0.000 2.769 31 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 31 V C -0.860 175.226 176.094 -0.013 0.000 1.058 31 V CA -0.492 61.671 62.300 -0.227 0.000 0.952 31 V CB 1.600 33.143 31.823 -0.467 0.000 1.019 31 V HN 0.890 nan 8.190 nan 0.000 0.445 32 L N -0.647 120.621 121.223 0.074 0.000 2.789 32 L HA 0.539 4.879 4.340 -0.000 0.000 0.254 32 L C -0.727 176.248 176.870 0.174 0.000 0.952 32 L CA -1.079 53.844 54.840 0.138 0.000 0.942 32 L CB 1.808 43.900 42.059 0.054 0.000 1.502 32 L HN 0.850 nan 8.230 nan 0.000 0.425 33 K N 1.401 121.907 120.400 0.177 0.000 2.484 33 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 33 K C 0.016 176.698 176.600 0.135 0.000 1.013 33 K CA 0.396 56.798 56.287 0.191 0.000 1.029 33 K CB 0.808 33.314 32.500 0.010 0.000 0.902 33 K HN 0.709 nan 8.250 nan 0.000 0.481 34 V N 1.031 121.042 119.914 0.162 0.000 3.047 34 V HA 0.407 4.527 4.120 -0.000 0.000 0.374 34 V C -0.297 175.852 176.094 0.092 0.000 1.399 34 V CA -0.308 62.048 62.300 0.093 0.000 1.251 34 V CB -0.654 31.206 31.823 0.062 0.000 1.228 34 V HN 0.995 nan 8.190 nan 0.000 0.589 35 A N 1.349 124.242 122.820 0.121 0.000 2.435 35 A HA -0.122 4.198 4.320 -0.000 0.000 0.686 35 A C 1.384 179.027 177.584 0.098 0.000 0.139 35 A CA 0.752 52.853 52.037 0.106 0.000 0.032 35 A CB -0.550 18.488 19.000 0.064 0.000 3.974 35 A HN 0.586 nan 8.150 nan 0.000 0.548 36 K N 0.921 121.381 120.400 0.100 0.000 2.160 36 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 36 K C 1.378 177.997 176.600 0.033 0.000 1.047 36 K CA 2.588 58.911 56.287 0.061 0.000 0.930 36 K CB -0.213 32.322 32.500 0.058 0.000 0.720 36 K HN 0.823 nan 8.250 nan 0.000 0.450 37 D N -0.111 120.310 120.400 0.035 0.000 2.098 37 D HA -0.117 4.523 4.640 -0.000 0.000 0.207 37 D C 0.893 177.203 176.300 0.018 0.000 0.979 37 D CA 2.012 56.025 54.000 0.022 0.000 0.878 37 D CB -0.468 40.346 40.800 0.023 0.000 1.028 37 D HN 0.362 nan 8.370 nan 0.000 0.452 38 A N -1.996 120.837 122.820 0.022 0.000 6.022 38 A HA -0.236 4.084 4.320 -0.000 0.000 0.308 38 A C 1.136 178.725 177.584 0.008 0.000 1.896 38 A CA 2.726 54.773 52.037 0.017 0.000 0.781 38 A CB -1.556 17.457 19.000 0.021 0.000 1.249 38 A HN 0.656 nan 8.150 nan 0.000 0.403 39 T N -1.996 112.560 114.554 0.004 0.000 4.382 39 T HA 0.177 4.527 4.350 -0.000 0.000 0.300 39 T C 0.729 175.427 174.700 -0.003 0.000 0.936 39 T CA 1.367 63.466 62.100 -0.001 0.000 0.660 39 T CB -0.724 68.144 68.868 0.000 0.000 1.055 39 T HN 1.727 nan 8.240 nan 0.000 0.765 40 K N 0.486 120.885 120.400 -0.002 0.000 9.188 40 K HA -0.345 3.975 4.320 -0.000 0.000 0.503 40 K C 1.676 178.273 176.600 -0.004 0.000 0.367 40 K CA 2.132 58.418 56.287 -0.002 0.000 1.958 40 K CB -1.880 30.617 32.500 -0.005 0.000 0.698 40 K HN 0.356 nan 8.250 nan 0.000 1.029 41 A N 1.387 124.205 122.820 -0.004 0.000 1.940 41 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 41 A C 1.799 179.381 177.584 -0.004 0.000 1.176 41 A CA 2.347 54.382 52.037 -0.004 0.000 0.631 41 A CB -0.700 18.298 19.000 -0.003 0.000 0.814 41 A HN 0.768 nan 8.150 nan 0.000 0.446 42 E N -0.745 119.453 120.200 -0.003 0.000 2.478 42 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 42 E C 1.600 178.195 176.600 -0.008 0.000 1.045 42 E CA 0.322 56.720 56.400 -0.002 0.000 0.868 42 E CB -0.206 29.494 29.700 0.001 0.000 0.885 42 E HN 0.627 nan 8.360 nan 0.000 0.505 43 I N 1.214 121.777 120.570 -0.011 0.000 2.500 43 I HA -0.150 4.020 4.170 -0.000 0.000 0.252 43 I C 2.584 178.679 176.117 -0.037 0.000 1.142 43 I CA 0.649 61.935 61.300 -0.024 0.000 1.451 43 I CB -0.038 37.952 38.000 -0.016 0.000 1.093 43 I HN 0.124 nan 8.210 nan 0.000 0.430 44 K N 1.630 122.016 120.400 -0.023 0.000 1.963 44 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 44 K C 2.183 178.770 176.600 -0.021 0.000 1.045 44 K CA 1.750 58.024 56.287 -0.022 0.000 0.954 44 K CB -0.273 32.221 32.500 -0.010 0.000 0.732 44 K HN 0.197 nan 8.250 nan 0.000 0.442 45 A N 1.073 123.888 122.820 -0.009 0.000 2.042 45 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 45 A C 2.294 179.878 177.584 -0.001 0.000 1.167 45 A CA 2.216 54.253 52.037 0.000 0.000 0.649 45 A CB -0.909 18.094 19.000 0.004 0.000 0.809 45 A HN 0.608 nan 8.150 nan 0.000 0.457 46 A N -0.624 122.187 122.820 -0.015 0.000 1.865 46 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 46 A C 1.991 179.552 177.584 -0.039 0.000 1.191 46 A CA 1.930 53.955 52.037 -0.020 0.000 0.623 46 A CB -0.860 18.117 19.000 -0.038 0.000 0.826 46 A HN 0.628 nan 8.150 nan 0.000 0.444 47 V N 0.116 119.971 119.914 -0.098 0.000 3.573 47 V HA -0.077 4.043 4.120 -0.000 0.000 0.270 47 V C 2.175 178.264 176.094 -0.008 0.000 1.221 47 V CA 0.973 63.175 62.300 -0.162 0.000 1.163 47 V CB -0.505 31.156 31.823 -0.269 0.000 0.847 47 V HN 0.478 nan 8.190 nan 0.000 0.468 48 Q N 0.609 120.415 119.800 0.011 0.000 2.063 48 Q HA 0.016 4.356 4.340 -0.000 0.000 0.194 48 Q C 2.219 178.253 176.000 0.057 0.000 0.974 48 Q CA 1.060 56.883 55.803 0.034 0.000 0.827 48 Q CB -0.159 28.590 28.738 0.019 0.000 0.902 48 Q HN 0.521 nan 8.270 nan 0.000 0.462 49 K N -0.061 120.370 120.400 0.051 0.000 2.032 49 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 49 K C 0.826 177.479 176.600 0.088 0.000 1.048 49 K CA 0.703 57.023 56.287 0.056 0.000 0.927 49 K CB 0.052 32.578 32.500 0.045 0.000 0.712 49 K HN 0.034 nan 8.250 nan 0.000 0.441 50 L N -0.304 120.999 121.223 0.132 0.000 2.431 50 L HA 0.120 4.460 4.340 -0.000 0.000 0.260 50 L C 0.947 178.045 176.870 0.380 0.000 1.098 50 L CA 0.294 55.272 54.840 0.231 0.000 0.800 50 L CB 0.067 42.310 42.059 0.307 0.000 1.210 50 L HN 0.282 nan 8.230 nan 0.000 0.465 51 F N -1.301 118.652 119.950 0.005 0.000 2.666 51 F HA -0.349 4.178 4.527 -0.000 0.000 0.547 51 F C 1.134 176.936 175.800 0.004 0.000 0.517 51 F CA 1.337 59.340 58.000 0.005 0.000 0.821 51 F CB -1.220 37.784 39.000 0.006 0.000 1.627 51 F HN 0.743 nan 8.300 nan 0.000 0.259 52 E N -0.955 119.356 120.200 0.186 0.000 2.230 52 E HA -0.070 4.280 4.350 -0.000 0.000 0.206 52 E C -0.792 175.867 176.600 0.098 0.000 1.309 52 E CA 0.521 56.982 56.400 0.102 0.000 0.697 52 E CB -1.541 28.194 29.700 0.058 0.000 1.146 52 E HN 0.292 nan 8.360 nan 0.000 0.363 53 V N 0.178 120.159 119.914 0.111 0.000 2.960 53 V HA 0.171 4.291 4.120 -0.000 0.000 0.315 53 V C 1.647 177.772 176.094 0.051 0.000 1.087 53 V CA -0.911 61.440 62.300 0.084 0.000 0.982 53 V CB 1.895 33.783 31.823 0.108 0.000 1.039 53 V HN 0.136 nan 8.190 nan 0.000 0.437 54 E N 0.917 121.141 120.200 0.040 0.000 2.007 54 E HA -0.100 4.250 4.350 -0.000 0.000 0.203 54 E C 0.185 176.797 176.600 0.021 0.000 1.020 54 E CA 1.566 57.982 56.400 0.027 0.000 0.845 54 E CB -0.139 29.576 29.700 0.024 0.000 0.779 54 E HN 0.618 nan 8.360 nan 0.000 0.466 55 V N 2.409 122.335 119.914 0.019 0.000 3.556 55 V HA -0.197 3.923 4.120 -0.000 0.000 0.463 55 V C 0.952 177.052 176.094 0.011 0.000 0.681 55 V CA 1.101 63.407 62.300 0.010 0.000 1.957 55 V CB -1.101 30.721 31.823 -0.000 0.000 2.397 55 V HN 0.461 nan 8.190 nan 0.000 0.496 56 E N 3.218 123.426 120.200 0.014 0.000 2.011 56 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 56 E C 1.163 177.770 176.600 0.011 0.000 0.979 56 E CA 1.534 57.941 56.400 0.013 0.000 0.822 56 E CB 0.634 30.343 29.700 0.015 0.000 0.782 56 E HN 0.601 nan 8.360 nan 0.000 0.459 57 V N -0.567 119.356 119.914 0.015 0.000 4.247 57 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 57 V C -0.864 175.241 176.094 0.018 0.000 1.349 57 V CA -0.130 62.178 62.300 0.014 0.000 0.885 57 V CB 1.821 33.653 31.823 0.014 0.000 1.296 57 V HN 0.220 nan 8.190 nan 0.000 0.458 58 V N 2.505 122.432 119.914 0.022 0.000 3.019 58 V HA 0.369 4.489 4.120 -0.000 0.000 0.248 58 V C -1.937 174.172 176.094 0.026 0.000 1.660 58 V CA -0.771 61.549 62.300 0.033 0.000 0.874 58 V CB 1.380 33.213 31.823 0.017 0.000 1.161 58 V HN 0.926 nan 8.190 nan 0.000 0.491 59 N N 4.443 123.167 118.700 0.042 0.000 2.424 59 N HA 0.624 5.364 4.740 -0.000 0.000 0.271 59 N C 0.046 175.553 175.510 -0.006 0.000 0.985 59 N CA 0.167 53.209 53.050 -0.014 0.000 0.921 59 N CB 2.208 40.648 38.487 -0.079 0.000 1.149 59 N HN 0.941 nan 8.380 nan 0.000 0.492 60 T N -0.796 113.740 114.554 -0.030 0.000 2.910 60 T HA 0.845 5.195 4.350 -0.000 0.000 0.279 60 T C -0.164 174.481 174.700 -0.091 0.000 0.989 60 T CA -0.607 61.477 62.100 -0.025 0.000 0.968 60 T CB 1.223 70.082 68.868 -0.016 0.000 1.135 60 T HN 0.428 nan 8.240 nan 0.000 0.562 61 L N -1.875 119.285 121.223 -0.106 0.000 2.845 61 L HA 0.729 5.069 4.340 -0.000 0.000 0.256 61 L C -1.432 175.305 176.870 -0.222 0.000 0.968 61 L CA -1.171 53.572 54.840 -0.161 0.000 0.944 61 L CB 0.655 42.595 42.059 -0.199 0.000 1.494 61 L HN 0.593 nan 8.230 nan 0.000 0.419 62 V N 0.366 120.141 119.914 -0.233 0.000 3.096 62 V HA 0.871 4.991 4.120 -0.000 0.000 0.319 62 V C -0.383 175.463 176.094 -0.413 0.000 1.082 62 V CA -0.806 61.312 62.300 -0.305 0.000 1.022 62 V CB 1.808 33.521 31.823 -0.184 0.000 1.103 62 V HN 0.647 nan 8.190 nan 0.000 0.455 63 V N 1.454 121.045 119.914 -0.538 0.000 2.419 63 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 63 V C 0.532 176.489 176.094 -0.229 0.000 1.017 63 V CA -0.735 61.272 62.300 -0.488 0.000 0.844 63 V CB 1.207 32.491 31.823 -0.899 0.000 1.011 63 V HN 0.824 nan 8.190 nan 0.000 0.429 64 K N 3.213 123.542 120.400 -0.120 0.000 2.366 64 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 64 K C 1.272 177.883 176.600 0.019 0.000 1.045 64 K CA 1.091 57.354 56.287 -0.041 0.000 0.934 64 K CB -0.640 31.842 32.500 -0.030 0.000 0.746 64 K HN 1.213 nan 8.250 nan 0.000 0.470 65 G N 0.387 109.220 108.800 0.056 0.000 2.804 65 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.230 65 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.230 65 G C -0.799 174.151 174.900 0.083 0.000 1.386 65 G CA -0.099 45.081 45.100 0.133 0.000 0.875 65 G HN 0.206 nan 8.290 nan 0.000 0.557 66 K N -1.541 118.909 120.400 0.083 0.000 2.352 66 K HA 0.800 5.120 4.320 -0.000 0.000 0.240 66 K C -0.911 175.716 176.600 0.046 0.000 1.017 66 K CA -0.815 55.506 56.287 0.057 0.000 0.851 66 K CB 2.900 35.434 32.500 0.057 0.000 1.261 66 K HN 1.094 nan 8.250 nan 0.000 0.451 67 V N 1.636 121.572 119.914 0.037 0.000 2.777 67 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 67 V C -1.571 174.542 176.094 0.032 0.000 1.112 67 V CA -0.326 61.994 62.300 0.033 0.000 0.917 67 V CB 1.731 33.571 31.823 0.030 0.000 1.018 67 V HN 0.831 nan 8.190 nan 0.000 0.426 68 K N 3.727 124.147 120.400 0.033 0.000 2.366 68 K HA 0.833 5.153 4.320 -0.000 0.000 0.312 68 K C -0.371 176.259 176.600 0.049 0.000 0.967 68 K CA -0.570 55.739 56.287 0.037 0.000 0.868 68 K CB -0.038 32.482 32.500 0.034 0.000 3.506 68 K HN 0.807 nan 8.250 nan 0.000 1.211 69 R N 0.518 121.052 120.500 0.057 0.000 5.701 69 R HA -0.086 4.254 4.340 -0.000 0.000 0.191 69 R C -1.449 174.954 176.300 0.171 0.000 0.806 69 R CA 0.374 56.532 56.100 0.096 0.000 1.162 69 R CB -1.486 28.881 30.300 0.111 0.000 1.365 69 R HN 0.836 nan 8.270 nan 0.000 0.602 70 H N 2.404 121.478 119.070 0.007 0.000 2.607 70 H HA 0.572 5.128 4.556 -0.000 0.000 0.367 70 H C 1.256 176.587 175.328 0.005 0.000 1.181 70 H CA 0.341 56.392 56.048 0.006 0.000 1.402 70 H CB -0.090 29.675 29.762 0.005 0.000 1.474 70 H HN 1.157 nan 8.280 nan 0.000 0.596 71 G N 1.913 110.637 108.800 -0.125 0.000 2.616 71 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.361 71 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.361 71 G C 0.618 175.438 174.900 -0.135 0.000 1.361 71 G CA 1.270 46.252 45.100 -0.195 0.000 0.969 71 G HN 1.001 nan 8.290 nan 0.000 0.528 72 Q N 0.477 120.187 119.800 -0.150 0.000 2.344 72 Q HA 0.227 4.567 4.340 -0.000 0.000 0.212 72 Q C 0.419 176.389 176.000 -0.051 0.000 0.943 72 Q CA 0.394 56.150 55.803 -0.078 0.000 0.955 72 Q CB 0.024 28.722 28.738 -0.067 0.000 1.000 72 Q HN 0.349 nan 8.270 nan 0.000 0.488 73 R N 0.697 121.174 120.500 -0.038 0.000 2.740 73 R HA 0.514 4.854 4.340 -0.000 0.000 0.282 73 R C -0.935 175.417 176.300 0.087 0.000 0.969 73 R CA -1.152 54.980 56.100 0.054 0.000 0.918 73 R CB 1.514 31.910 30.300 0.159 0.000 1.175 73 R HN 0.129 nan 8.270 nan 0.000 0.464 74 I N -0.345 120.266 120.570 0.068 0.000 2.607 74 I HA 0.632 4.802 4.170 -0.000 0.000 0.305 74 I C -0.210 175.940 176.117 0.055 0.000 0.995 74 I CA -0.376 60.958 61.300 0.057 0.000 1.148 74 I CB 2.135 40.156 38.000 0.036 0.000 1.323 74 I HN 0.687 nan 8.210 nan 0.000 0.461 75 G N 5.859 114.686 108.800 0.045 0.000 2.738 75 G HA2 0.353 4.313 3.960 -0.000 0.000 0.281 75 G HA3 0.353 4.313 3.960 -0.000 0.000 0.281 75 G C -1.147 173.770 174.900 0.029 0.000 1.527 75 G CA -0.615 44.504 45.100 0.033 0.000 1.132 75 G HN 0.428 nan 8.290 nan 0.000 0.569 76 R N 2.206 122.722 120.500 0.027 0.000 2.294 76 R HA 0.398 4.738 4.340 -0.000 0.000 0.319 76 R C 0.929 177.247 176.300 0.031 0.000 0.984 76 R CA -0.506 55.611 56.100 0.030 0.000 0.861 76 R CB 1.300 31.617 30.300 0.028 0.000 1.104 76 R HN 0.664 nan 8.270 nan 0.000 0.451 77 R N 0.821 121.344 120.500 0.038 0.000 0.587 77 R HA 0.162 4.502 4.340 -0.000 0.000 0.048 77 R C 0.163 176.494 176.300 0.052 0.000 0.448 77 R CA 0.363 56.488 56.100 0.042 0.000 2.164 77 R CB -0.101 30.231 30.300 0.053 0.000 0.482 77 R HN 0.466 nan 8.270 nan 0.000 0.806 78 S N -1.287 114.462 115.700 0.082 0.000 2.615 78 S HA 0.237 4.707 4.470 -0.000 0.000 0.269 78 S C -1.856 172.855 174.600 0.184 0.000 1.161 78 S CA -0.810 57.452 58.200 0.102 0.000 0.817 78 S CB 1.923 65.172 63.200 0.081 0.000 1.131 78 S HN 0.324 nan 8.310 nan 0.000 0.467 79 D N 1.297 121.800 120.400 0.172 0.000 2.268 79 D HA 0.760 5.400 4.640 -0.000 0.000 0.249 79 D C -0.587 175.896 176.300 0.305 0.000 1.008 79 D CA -0.436 53.675 54.000 0.185 0.000 0.939 79 D CB 0.947 41.781 40.800 0.057 0.000 1.170 79 D HN 0.471 nan 8.370 nan 0.000 0.468 80 W N -0.429 120.860 121.300 -0.019 0.000 2.959 80 W HA 0.580 5.240 4.660 -0.000 0.000 0.358 80 W C -1.497 175.007 176.519 -0.024 0.000 1.228 80 W CA -0.987 56.346 57.345 -0.021 0.000 1.183 80 W CB 0.644 30.088 29.460 -0.027 0.000 1.467 80 W HN 0.239 nan 8.180 nan 0.000 0.578 81 K N 1.676 122.145 120.400 0.115 0.000 2.156 81 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 81 K C -0.752 175.856 176.600 0.014 0.000 0.955 81 K CA -0.365 55.889 56.287 -0.056 0.000 0.855 81 K CB 2.001 34.512 32.500 0.019 0.000 1.101 81 K HN 0.408 nan 8.250 nan 0.000 0.434 82 K N 1.574 121.915 120.400 -0.098 0.000 2.118 82 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 82 K C -0.134 176.565 176.600 0.164 0.000 0.961 82 K CA -0.436 55.888 56.287 0.061 0.000 0.876 82 K CB 1.689 34.209 32.500 0.033 0.000 1.077 82 K HN 0.742 nan 8.250 nan 0.000 0.440 83 A N 2.239 125.178 122.820 0.197 0.000 1.991 83 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 83 A C -0.578 177.152 177.584 0.243 0.000 1.487 83 A CA 0.675 52.796 52.037 0.140 0.000 0.603 83 A CB -0.639 18.389 19.000 0.047 0.000 1.112 83 A HN 0.833 nan 8.150 nan 0.000 0.492 84 Y N -1.786 118.528 120.300 0.023 0.000 2.947 84 Y HA -0.153 4.397 4.550 -0.000 0.000 0.124 84 Y C 1.039 176.936 175.900 -0.005 0.000 1.908 84 Y CA 0.109 58.217 58.100 0.014 0.000 0.975 84 Y CB -1.996 36.467 38.460 0.005 0.000 1.591 84 Y HN 0.095 nan 8.280 nan 0.000 0.340 85 V N -0.035 119.914 119.914 0.057 0.000 2.331 85 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 85 V C 1.212 177.327 176.094 0.034 0.000 1.034 85 V CA 1.460 63.774 62.300 0.023 0.000 1.027 85 V CB -0.351 31.449 31.823 -0.038 0.000 0.667 85 V HN 1.192 nan 8.190 nan 0.000 0.457 86 T N -0.235 114.339 114.554 0.035 0.000 0.561 86 T HA -0.177 4.173 4.350 -0.000 0.000 0.771 86 T C -1.103 173.611 174.700 0.024 0.000 0.992 86 T CA 0.187 62.309 62.100 0.037 0.000 4.065 86 T CB -1.903 66.994 68.868 0.048 0.000 2.296 86 T HN 0.357 nan 8.240 nan 0.000 0.396 87 L N 3.497 124.735 121.223 0.024 0.000 2.362 87 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 87 L C 1.525 178.409 176.870 0.023 0.000 1.002 87 L CA -1.625 53.229 54.840 0.023 0.000 0.818 87 L CB 1.451 43.528 42.059 0.029 0.000 1.298 87 L HN 0.483 nan 8.230 nan 0.000 0.420 88 K N 1.266 121.679 120.400 0.021 0.000 1.992 88 K HA -0.074 4.246 4.320 -0.000 0.000 0.225 88 K C 0.827 177.439 176.600 0.019 0.000 1.020 88 K CA 1.522 57.820 56.287 0.019 0.000 1.042 88 K CB 0.122 32.632 32.500 0.017 0.000 0.772 88 K HN 0.592 nan 8.250 nan 0.000 0.444 89 E N -1.159 119.053 120.200 0.019 0.000 2.601 89 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 89 E C 1.347 177.960 176.600 0.021 0.000 0.964 89 E CA 0.122 56.533 56.400 0.018 0.000 1.050 89 E CB 0.586 30.295 29.700 0.015 0.000 1.068 89 E HN 0.494 nan 8.360 nan 0.000 0.496 90 G N 1.161 109.977 108.800 0.026 0.000 2.776 90 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 90 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 90 G C 0.641 175.562 174.900 0.036 0.000 1.145 90 G CA -0.137 44.982 45.100 0.031 0.000 0.791 90 G HN 0.118 nan 8.290 nan 0.000 0.530 91 Q N 0.465 120.284 119.800 0.031 0.000 2.320 91 Q HA 0.133 4.473 4.340 -0.000 0.000 0.262 91 Q C 0.193 176.208 176.000 0.026 0.000 1.225 91 Q CA 0.291 56.114 55.803 0.032 0.000 0.916 91 Q CB 0.050 28.804 28.738 0.026 0.000 1.417 91 Q HN 0.565 nan 8.270 nan 0.000 0.462 92 N N 0.747 119.464 118.700 0.029 0.000 3.411 92 N HA 0.128 4.868 4.740 -0.000 0.000 0.236 92 N C -0.162 175.358 175.510 0.017 0.000 1.053 92 N CA -0.550 52.512 53.050 0.019 0.000 1.133 92 N CB 0.417 38.913 38.487 0.015 0.000 1.460 92 N HN 0.182 nan 8.380 nan 0.000 0.724 93 L N 0.000 121.234 121.223 0.018 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.845 54.840 0.008 0.000 0.813 93 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502