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 3i22_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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.211 121.787 120.570 0.009 0.000 2.147 2 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 2 I C 0.512 176.634 176.117 0.009 0.000 1.059 2 I CA 1.719 63.024 61.300 0.009 0.000 1.320 2 I CB -0.746 37.259 38.000 0.009 0.000 1.021 2 I HN 0.637 nan 8.210 nan 0.000 0.415 3 R N 0.687 121.193 120.500 0.010 0.000 2.510 3 R HA 0.217 4.557 4.340 -0.000 0.000 0.287 3 R C -0.322 175.985 176.300 0.012 0.000 1.084 3 R CA -0.803 55.304 56.100 0.011 0.000 0.934 3 R CB 1.939 32.245 30.300 0.011 0.000 1.201 3 R HN 0.015 nan 8.270 nan 0.000 0.431 4 E N 3.128 123.335 120.200 0.011 0.000 2.975 4 E HA -0.192 4.158 4.350 -0.000 0.000 0.269 4 E C 0.819 177.427 176.600 0.015 0.000 0.905 4 E CA 0.832 57.239 56.400 0.012 0.000 0.967 4 E CB 0.482 30.188 29.700 0.011 0.000 0.925 4 E HN 0.687 nan 8.360 nan 0.000 0.507 5 E N 4.305 124.514 120.200 0.016 0.000 2.209 5 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 5 E C 1.327 177.938 176.600 0.019 0.000 0.993 5 E CA 0.999 57.410 56.400 0.019 0.000 0.819 5 E CB -0.120 29.591 29.700 0.019 0.000 0.745 5 E HN 0.368 nan 8.360 nan 0.000 0.477 6 R N 0.550 121.059 120.500 0.015 0.000 2.117 6 R HA -0.101 4.239 4.340 -0.000 0.000 0.243 6 R C 2.469 178.779 176.300 0.016 0.000 1.143 6 R CA 1.560 57.668 56.100 0.015 0.000 0.968 6 R CB -0.483 29.824 30.300 0.012 0.000 0.863 6 R HN 0.271 nan 8.270 nan 0.000 0.444 7 L N 0.574 121.807 121.223 0.016 0.000 2.270 7 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 7 L C 1.694 178.577 176.870 0.021 0.000 1.104 7 L CA 0.451 55.302 54.840 0.017 0.000 0.804 7 L CB 0.135 42.203 42.059 0.015 0.000 0.937 7 L HN 0.173 nan 8.230 nan 0.000 0.450 8 L N 0.897 122.134 121.223 0.023 0.000 2.633 8 L HA -0.112 4.228 4.340 -0.000 0.000 0.235 8 L C 1.479 178.370 176.870 0.035 0.000 1.163 8 L CA 0.315 55.172 54.840 0.029 0.000 0.859 8 L CB -0.366 41.712 42.059 0.032 0.000 0.973 8 L HN 0.223 nan 8.230 nan 0.000 0.451 9 K N 0.623 121.041 120.400 0.031 0.000 3.165 9 K HA 0.030 4.350 4.320 -0.000 0.000 0.270 9 K C 0.983 177.603 176.600 0.033 0.000 1.111 9 K CA 0.345 56.652 56.287 0.034 0.000 1.216 9 K CB -0.742 31.774 32.500 0.027 0.000 1.229 9 K HN 0.217 nan 8.250 nan 0.000 0.435 10 V N -1.746 118.189 119.914 0.034 0.000 2.283 10 V HA 0.008 4.128 4.120 -0.000 0.000 0.239 10 V C 1.077 177.193 176.094 0.037 0.000 1.035 10 V CA -0.166 62.153 62.300 0.032 0.000 1.018 10 V CB -0.815 31.024 31.823 0.028 0.000 0.658 10 V HN 0.128 nan 8.190 nan 0.000 0.459 11 L N 0.561 121.807 121.223 0.039 0.000 2.586 11 L HA 0.019 4.359 4.340 -0.000 0.000 0.307 11 L C 1.552 178.449 176.870 0.046 0.000 1.274 11 L CA 1.370 56.234 54.840 0.041 0.000 0.857 11 L CB -0.451 41.632 42.059 0.039 0.000 1.099 11 L HN 0.339 nan 8.230 nan 0.000 0.525 12 R N 0.293 120.821 120.500 0.046 0.000 2.573 12 R HA 0.636 4.976 4.340 -0.000 0.000 0.224 12 R C -0.648 175.674 176.300 0.036 0.000 0.904 12 R CA 0.518 56.641 56.100 0.039 0.000 0.995 12 R CB 0.718 31.039 30.300 0.034 0.000 1.430 12 R HN 0.753 nan 8.270 nan 0.000 0.631 13 A N 0.048 122.894 122.820 0.043 0.000 2.586 13 A HA 0.529 4.849 4.320 -0.000 0.000 0.291 13 A C -2.634 174.984 177.584 0.057 0.000 1.062 13 A CA -1.232 50.830 52.037 0.042 0.000 0.666 13 A CB 1.056 20.066 19.000 0.018 0.000 1.281 13 A HN -0.111 nan 8.150 nan 0.000 0.421 14 P HA 0.240 nan 4.420 nan 0.000 0.194 14 P C 0.545 177.943 177.300 0.163 0.000 1.105 14 P CA 1.980 65.124 63.100 0.074 0.000 0.797 14 P CB 0.647 32.385 31.700 0.063 0.000 0.687 15 H N -3.775 115.285 119.070 -0.016 0.000 1.795 15 H HA -0.015 4.541 4.556 -0.000 0.000 0.115 15 H C -0.489 174.829 175.328 -0.016 0.000 1.194 15 H CA 0.760 56.796 56.048 -0.020 0.000 0.413 15 H CB -0.435 29.348 29.762 0.035 0.000 0.313 15 H HN -0.150 nan 8.280 nan 0.000 0.206 16 V N 1.732 121.677 119.914 0.052 0.000 5.842 16 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 16 V C -0.878 175.193 176.094 -0.039 0.000 0.667 16 V CA 1.448 63.746 62.300 -0.003 0.000 0.844 16 V CB -1.882 29.924 31.823 -0.028 0.000 0.924 16 V HN 0.563 nan 8.190 nan 0.000 0.443 17 S N 3.480 119.204 115.700 0.040 0.000 2.536 17 S HA 0.479 4.949 4.470 -0.000 0.000 0.246 17 S C 0.346 175.008 174.600 0.102 0.000 1.077 17 S CA -0.396 57.835 58.200 0.052 0.000 1.091 17 S CB 1.584 64.814 63.200 0.049 0.000 1.148 17 S HN 0.965 nan 8.310 nan 0.000 0.447 18 E N 1.849 122.086 120.200 0.061 0.000 3.574 18 E HA -0.271 4.079 4.350 -0.000 0.000 0.379 18 E C -0.434 176.211 176.600 0.074 0.000 1.582 18 E CA 0.729 57.167 56.400 0.062 0.000 1.849 18 E CB -0.759 28.980 29.700 0.066 0.000 1.717 18 E HN 0.382 nan 8.360 nan 0.000 0.433 19 K N 2.731 123.184 120.400 0.087 0.000 1.981 19 K HA 0.286 4.606 4.320 -0.000 0.000 0.220 19 K C 0.378 177.060 176.600 0.137 0.000 1.176 19 K CA 1.006 57.353 56.287 0.101 0.000 1.181 19 K CB -0.697 31.864 32.500 0.102 0.000 1.218 19 K HN 0.549 nan 8.250 nan 0.000 0.260 20 A N -0.014 122.840 122.820 0.056 0.000 2.127 20 A HA -0.073 4.247 4.320 -0.000 0.000 0.175 20 A C 0.664 178.152 177.584 -0.159 0.000 2.115 20 A CA 0.318 52.294 52.037 -0.102 0.000 1.590 20 A CB -0.268 18.719 19.000 -0.021 0.000 1.457 20 A HN 0.365 nan 8.150 nan 0.000 0.310 21 S N 0.042 115.720 115.700 -0.036 0.000 3.031 21 S HA 0.372 4.842 4.470 -0.000 0.000 0.253 21 S C 0.775 175.373 174.600 -0.003 0.000 0.996 21 S CA 0.966 59.149 58.200 -0.028 0.000 1.098 21 S CB -0.240 62.966 63.200 0.010 0.000 1.042 21 S HN 1.190 nan 8.310 nan 0.000 0.593 22 T N -0.757 113.800 114.554 0.005 0.000 2.709 22 T HA 0.655 5.005 4.350 -0.000 0.000 0.174 22 T C 1.946 176.653 174.700 0.012 0.000 0.774 22 T CA 0.519 62.627 62.100 0.012 0.000 1.309 22 T CB -0.752 68.130 68.868 0.022 0.000 2.586 22 T HN 0.258 nan 8.240 nan 0.000 0.401 23 A N 1.386 124.218 122.820 0.021 0.000 1.948 23 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 23 A C 2.545 180.142 177.584 0.022 0.000 1.177 23 A CA 2.030 54.080 52.037 0.022 0.000 0.636 23 A CB -1.089 17.928 19.000 0.028 0.000 0.815 23 A HN 0.600 nan 8.150 nan 0.000 0.449 24 M N -1.097 118.517 119.600 0.024 0.000 2.081 24 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 24 M C 2.154 178.450 176.300 -0.006 0.000 1.075 24 M CA 1.993 57.306 55.300 0.022 0.000 1.133 24 M CB -1.325 31.295 32.600 0.033 0.000 1.330 24 M HN 0.626 nan 8.290 nan 0.000 0.414 25 E N 1.107 121.289 120.200 -0.030 0.000 2.070 25 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 25 E C 1.939 178.533 176.600 -0.009 0.000 1.004 25 E CA 2.050 58.430 56.400 -0.033 0.000 0.805 25 E CB -0.293 29.387 29.700 -0.033 0.000 0.744 25 E HN 0.392 nan 8.360 nan 0.000 0.451 26 K N -0.208 120.192 120.400 -0.000 0.000 2.032 26 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 26 K C 2.371 178.975 176.600 0.008 0.000 1.048 26 K CA 1.586 57.876 56.287 0.006 0.000 0.927 26 K CB -0.483 32.022 32.500 0.009 0.000 0.712 26 K HN 0.181 nan 8.250 nan 0.000 0.441 27 S N 0.514 116.219 115.700 0.010 0.000 2.348 27 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 27 S C 0.384 174.991 174.600 0.010 0.000 1.033 27 S CA 1.572 59.780 58.200 0.012 0.000 1.010 27 S CB -0.294 62.917 63.200 0.018 0.000 0.891 27 S HN 0.618 nan 8.310 nan 0.000 0.442 28 N N -1.359 117.345 118.700 0.007 0.000 3.465 28 N HA 0.148 4.888 4.740 -0.000 0.000 0.244 28 N C -0.789 174.714 175.510 -0.012 0.000 1.454 28 N CA 0.227 53.278 53.050 0.002 0.000 0.865 28 N CB 0.178 38.670 38.487 0.010 0.000 1.439 28 N HN 0.199 nan 8.380 nan 0.000 0.480 29 T N -0.786 113.757 114.554 -0.018 0.000 0.541 29 T HA -0.167 4.183 4.350 -0.000 0.000 0.774 29 T C -0.907 173.738 174.700 -0.093 0.000 0.992 29 T CA 0.358 62.431 62.100 -0.045 0.000 4.077 29 T CB -0.451 68.400 68.868 -0.029 0.000 2.303 29 T HN 0.932 nan 8.240 nan 0.000 0.398 30 I N 5.377 125.875 120.570 -0.121 0.000 2.569 30 I HA 0.745 4.915 4.170 -0.000 0.000 0.296 30 I C -0.091 175.898 176.117 -0.214 0.000 1.028 30 I CA -0.596 60.612 61.300 -0.152 0.000 1.082 30 I CB 1.850 39.782 38.000 -0.114 0.000 1.264 30 I HN 0.830 nan 8.210 nan 0.000 0.429 31 V N 7.049 126.805 119.914 -0.263 0.000 2.617 31 V HA 0.886 5.006 4.120 -0.000 0.000 0.298 31 V C -0.672 175.359 176.094 -0.105 0.000 1.048 31 V CA -0.447 61.695 62.300 -0.263 0.000 0.964 31 V CB 1.151 32.718 31.823 -0.426 0.000 1.004 31 V HN 0.942 nan 8.190 nan 0.000 0.466 32 L N -0.141 121.049 121.223 -0.055 0.000 2.866 32 L HA 0.662 5.002 4.340 -0.000 0.000 0.262 32 L C -0.537 176.363 176.870 0.049 0.000 0.986 32 L CA -1.323 53.521 54.840 0.005 0.000 0.925 32 L CB 1.591 43.632 42.059 -0.031 0.000 1.484 32 L HN 0.679 nan 8.230 nan 0.000 0.414 33 K N 0.227 120.685 120.400 0.097 0.000 2.542 33 K HA 0.295 4.615 4.320 -0.000 0.000 0.276 33 K C 0.004 176.649 176.600 0.075 0.000 0.963 33 K CA 0.888 57.255 56.287 0.133 0.000 0.975 33 K CB 0.704 33.270 32.500 0.111 0.000 0.901 33 K HN 0.547 nan 8.250 nan 0.000 0.506 34 V N 1.799 121.762 119.914 0.081 0.000 3.329 34 V HA 0.359 4.479 4.120 -0.000 0.000 0.317 34 V C -0.330 175.793 176.094 0.049 0.000 1.495 34 V CA 0.050 62.377 62.300 0.046 0.000 1.105 34 V CB -0.785 31.055 31.823 0.028 0.000 0.985 34 V HN 1.063 nan 8.190 nan 0.000 0.475 35 A N 0.917 123.778 122.820 0.068 0.000 2.697 35 A HA -0.183 4.137 4.320 -0.000 0.000 0.677 35 A C 1.069 178.688 177.584 0.059 0.000 0.304 35 A CA 0.873 52.947 52.037 0.061 0.000 0.117 35 A CB -0.884 18.142 19.000 0.043 0.000 3.916 35 A HN 0.321 nan 8.150 nan 0.000 0.544 36 K N -0.705 119.727 120.400 0.053 0.000 2.031 36 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 36 K C 1.307 177.924 176.600 0.029 0.000 1.049 36 K CA 1.678 57.992 56.287 0.045 0.000 0.939 36 K CB -0.241 32.285 32.500 0.044 0.000 0.717 36 K HN 0.669 nan 8.250 nan 0.000 0.438 37 D N 0.681 121.097 120.400 0.026 0.000 2.133 37 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 37 D C 0.748 177.057 176.300 0.014 0.000 0.997 37 D CA 1.317 55.328 54.000 0.018 0.000 0.840 37 D CB -0.416 40.394 40.800 0.017 0.000 0.947 37 D HN 0.456 nan 8.370 nan 0.000 0.452 38 A N -1.527 121.303 122.820 0.017 0.000 6.880 38 A HA -0.115 4.205 4.320 -0.000 0.000 0.254 38 A C 1.142 178.731 177.584 0.007 0.000 2.140 38 A CA 2.093 54.136 52.037 0.012 0.000 0.766 38 A CB -1.244 17.760 19.000 0.006 0.000 0.986 38 A HN 0.557 nan 8.150 nan 0.000 0.395 39 T N -2.206 112.350 114.554 0.003 0.000 3.869 39 T HA 0.130 4.480 4.350 -0.000 0.000 0.331 39 T C 0.928 175.627 174.700 -0.001 0.000 0.879 39 T CA 1.570 63.671 62.100 0.001 0.000 1.166 39 T CB -1.210 67.660 68.868 0.005 0.000 1.037 39 T HN 2.366 nan 8.240 nan 0.000 0.562 40 K N -0.223 120.176 120.400 -0.001 0.000 3.606 40 K HA -0.244 4.076 4.320 -0.000 0.000 0.279 40 K C 1.251 177.850 176.600 -0.002 0.000 1.137 40 K CA 1.594 57.880 56.287 -0.003 0.000 1.058 40 K CB -1.711 30.785 32.500 -0.006 0.000 1.343 40 K HN 0.621 nan 8.250 nan 0.000 0.462 41 A N 0.270 123.090 122.820 -0.000 0.000 2.169 41 A HA 0.075 4.395 4.320 -0.000 0.000 0.210 41 A C 1.130 178.717 177.584 0.004 0.000 1.168 41 A CA 0.833 52.871 52.037 0.002 0.000 0.813 41 A CB 0.043 19.044 19.000 0.001 0.000 0.861 41 A HN 0.506 nan 8.150 nan 0.000 0.481 42 E N -0.802 119.401 120.200 0.005 0.000 2.501 42 E HA 0.291 4.641 4.350 -0.000 0.000 0.201 42 E C 1.171 177.776 176.600 0.007 0.000 1.016 42 E CA -0.165 56.240 56.400 0.008 0.000 0.920 42 E CB 0.393 30.099 29.700 0.010 0.000 1.023 42 E HN 0.652 nan 8.360 nan 0.000 0.474 43 I N 0.804 121.375 120.570 0.002 0.000 2.927 43 I HA -0.065 4.105 4.170 -0.000 0.000 0.268 43 I C 2.195 178.306 176.117 -0.010 0.000 1.153 43 I CA 0.551 61.847 61.300 -0.006 0.000 1.459 43 I CB 0.274 38.269 38.000 -0.010 0.000 1.149 43 I HN -0.079 nan 8.210 nan 0.000 0.443 44 K N 1.389 121.786 120.400 -0.004 0.000 2.147 44 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 44 K C 1.793 178.397 176.600 0.007 0.000 1.049 44 K CA 1.522 57.808 56.287 -0.002 0.000 0.936 44 K CB -0.009 32.492 32.500 0.002 0.000 0.722 44 K HN 0.419 nan 8.250 nan 0.000 0.446 45 A N 0.409 123.235 122.820 0.010 0.000 2.123 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 45 A C 1.957 179.557 177.584 0.027 0.000 1.152 45 A CA 0.984 53.032 52.037 0.018 0.000 0.728 45 A CB -0.168 18.841 19.000 0.016 0.000 0.814 45 A HN 0.376 nan 8.150 nan 0.000 0.464 46 A N -0.261 122.571 122.820 0.021 0.000 2.235 46 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 46 A C 1.372 178.984 177.584 0.047 0.000 1.172 46 A CA 1.337 53.394 52.037 0.034 0.000 0.786 46 A CB -0.542 18.468 19.000 0.018 0.000 0.804 46 A HN 1.233 nan 8.150 nan 0.000 0.479 47 V N -5.450 114.486 119.914 0.035 0.000 3.415 47 V HA 0.182 4.302 4.120 -0.000 0.000 0.315 47 V C 1.073 177.202 176.094 0.059 0.000 1.516 47 V CA -0.031 62.303 62.300 0.058 0.000 1.122 47 V CB -0.294 31.521 31.823 -0.014 0.000 0.988 47 V HN 0.224 nan 8.190 nan 0.000 0.474 48 Q N 1.027 120.854 119.800 0.045 0.000 2.020 48 Q HA 0.054 4.394 4.340 -0.000 0.000 0.198 48 Q C 1.673 177.701 176.000 0.046 0.000 0.974 48 Q CA 1.559 57.385 55.803 0.038 0.000 0.829 48 Q CB 0.063 28.817 28.738 0.027 0.000 0.894 48 Q HN 0.571 nan 8.270 nan 0.000 0.433 49 K N 0.569 120.999 120.400 0.050 0.000 2.065 49 K HA 0.116 4.436 4.320 -0.000 0.000 0.211 49 K C 1.549 178.190 176.600 0.068 0.000 1.025 49 K CA -0.166 56.150 56.287 0.048 0.000 0.948 49 K CB -0.894 31.630 32.500 0.039 0.000 0.798 49 K HN 0.098 nan 8.250 nan 0.000 0.450 50 L N 0.736 122.012 121.223 0.088 0.000 2.473 50 L HA -0.132 4.208 4.340 -0.000 0.000 0.280 50 L C 0.021 177.022 176.870 0.218 0.000 1.266 50 L CA 0.393 55.306 54.840 0.123 0.000 0.824 50 L CB -0.094 42.064 42.059 0.166 0.000 1.091 50 L HN 0.372 nan 8.230 nan 0.000 0.534 51 F N 1.437 121.389 119.950 0.004 0.000 3.067 51 F HA -0.329 4.198 4.527 -0.000 0.000 0.279 51 F C 1.169 176.971 175.800 0.003 0.000 0.945 51 F CA 0.953 58.955 58.000 0.004 0.000 0.948 51 F CB -1.192 37.810 39.000 0.004 0.000 0.898 51 F HN 0.725 nan 8.300 nan 0.000 0.746 52 E N -2.665 117.582 120.200 0.078 0.000 3.317 52 E HA -0.340 4.010 4.350 -0.000 0.000 0.436 52 E C 1.170 177.814 176.600 0.073 0.000 1.571 52 E CA 1.835 58.267 56.400 0.054 0.000 1.219 52 E CB -1.512 28.211 29.700 0.039 0.000 1.424 52 E HN 0.538 nan 8.360 nan 0.000 0.457 53 V N 1.166 121.126 119.914 0.076 0.000 3.751 53 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 53 V C 0.980 177.114 176.094 0.067 0.000 1.010 53 V CA 0.564 62.901 62.300 0.060 0.000 1.015 53 V CB 0.626 32.479 31.823 0.049 0.000 1.240 53 V HN 0.626 nan 8.190 nan 0.000 0.438 54 E N -0.392 119.834 120.200 0.044 0.000 2.437 54 E HA 0.754 5.104 4.350 -0.000 0.000 0.253 54 E C -1.148 175.464 176.600 0.019 0.000 0.905 54 E CA -0.849 55.570 56.400 0.033 0.000 0.871 54 E CB 1.791 31.508 29.700 0.028 0.000 1.649 54 E HN 0.739 nan 8.360 nan 0.000 0.422 55 V N -0.044 119.877 119.914 0.011 0.000 3.114 55 V HA 0.205 4.325 4.120 -0.000 0.000 0.308 55 V C -0.006 176.093 176.094 0.007 0.000 1.168 55 V CA -0.370 61.934 62.300 0.006 0.000 1.015 55 V CB 1.944 33.766 31.823 -0.003 0.000 1.050 55 V HN 0.712 nan 8.190 nan 0.000 0.433 56 E N 2.479 122.683 120.200 0.007 0.000 1.964 56 E HA 0.045 4.395 4.350 -0.000 0.000 0.203 56 E C 0.021 176.624 176.600 0.005 0.000 0.952 56 E CA 1.592 57.997 56.400 0.007 0.000 0.892 56 E CB -0.094 29.610 29.700 0.007 0.000 0.831 56 E HN 0.474 nan 8.360 nan 0.000 0.548 57 V N 0.852 120.769 119.914 0.006 0.000 2.604 57 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 57 V C -0.538 175.561 176.094 0.008 0.000 1.043 57 V CA -0.893 61.410 62.300 0.004 0.000 0.888 57 V CB 1.840 33.664 31.823 0.002 0.000 0.995 57 V HN 0.190 nan 8.190 nan 0.000 0.429 58 V N 6.160 126.079 119.914 0.007 0.000 3.170 58 V HA 0.620 4.740 4.120 -0.000 0.000 0.309 58 V C -0.281 175.823 176.094 0.015 0.000 1.071 58 V CA -0.411 61.899 62.300 0.016 0.000 1.063 58 V CB 1.935 33.763 31.823 0.009 0.000 1.123 58 V HN 1.003 nan 8.190 nan 0.000 0.464 59 N N 2.273 120.992 118.700 0.032 0.000 2.607 59 N HA 0.312 5.052 4.740 -0.000 0.000 0.271 59 N C -0.444 175.065 175.510 -0.001 0.000 1.142 59 N CA -0.290 52.761 53.050 0.002 0.000 0.810 59 N CB 1.765 40.241 38.487 -0.019 0.000 1.306 59 N HN 0.894 nan 8.380 nan 0.000 0.536 60 T N -0.762 113.782 114.554 -0.016 0.000 2.852 60 T HA 0.857 5.207 4.350 -0.000 0.000 0.281 60 T C 0.127 174.783 174.700 -0.073 0.000 0.993 60 T CA -0.578 61.511 62.100 -0.019 0.000 0.933 60 T CB 1.086 69.946 68.868 -0.014 0.000 1.187 60 T HN 0.349 nan 8.240 nan 0.000 0.559 61 L N -2.409 118.763 121.223 -0.085 0.000 2.765 61 L HA 0.694 5.034 4.340 -0.000 0.000 0.254 61 L C -1.185 175.585 176.870 -0.165 0.000 0.939 61 L CA -1.176 53.587 54.840 -0.129 0.000 0.949 61 L CB 0.685 42.644 42.059 -0.168 0.000 1.521 61 L HN 0.561 nan 8.230 nan 0.000 0.434 62 V N 1.385 121.196 119.914 -0.171 0.000 3.134 62 V HA 0.938 5.058 4.120 -0.000 0.000 0.313 62 V C 0.236 176.142 176.094 -0.313 0.000 1.069 62 V CA 0.000 62.167 62.300 -0.222 0.000 1.048 62 V CB 1.616 33.353 31.823 -0.144 0.000 1.119 62 V HN 1.033 nan 8.190 nan 0.000 0.461 63 V N -0.531 119.127 119.914 -0.427 0.000 3.159 63 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 63 V C -1.231 174.693 176.094 -0.284 0.000 1.190 63 V CA -1.233 60.808 62.300 -0.432 0.000 1.037 63 V CB 2.169 33.546 31.823 -0.744 0.000 1.060 63 V HN 0.749 nan 8.190 nan 0.000 0.437 64 K N 1.462 121.778 120.400 -0.139 0.000 2.244 64 K HA 0.748 5.068 4.320 -0.000 0.000 0.260 64 K C 0.199 176.840 176.600 0.069 0.000 0.951 64 K CA 0.239 56.513 56.287 -0.022 0.000 0.826 64 K CB 1.833 34.325 32.500 -0.013 0.000 1.108 64 K HN 1.214 nan 8.250 nan 0.000 0.433 65 G N 2.447 111.334 108.800 0.146 0.000 2.432 65 G HA2 0.137 4.097 3.960 -0.000 0.000 0.257 65 G HA3 0.137 4.097 3.960 -0.000 0.000 0.257 65 G C -0.403 174.564 174.900 0.113 0.000 1.238 65 G CA -0.524 44.690 45.100 0.190 0.000 0.838 65 G HN 0.447 nan 8.290 nan 0.000 0.547 66 K N -0.376 120.088 120.400 0.107 0.000 2.156 66 K HA 0.402 4.722 4.320 -0.000 0.000 0.242 66 K C -0.300 176.337 176.600 0.062 0.000 1.033 66 K CA -0.301 56.029 56.287 0.073 0.000 0.878 66 K CB 1.326 33.867 32.500 0.068 0.000 1.057 66 K HN 0.284 nan 8.250 nan 0.000 0.505 67 V N 0.258 120.201 119.914 0.049 0.000 2.971 67 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 67 V C -0.905 175.214 176.094 0.041 0.000 1.130 67 V CA -0.248 62.079 62.300 0.044 0.000 0.964 67 V CB 1.773 33.618 31.823 0.037 0.000 1.029 67 V HN 0.882 nan 8.190 nan 0.000 0.427 68 K N 2.305 122.733 120.400 0.046 0.000 1.609 68 K HA 0.455 4.775 4.320 -0.000 0.000 0.286 68 K C -0.779 175.861 176.600 0.066 0.000 0.772 68 K CA -0.413 55.902 56.287 0.047 0.000 0.371 68 K CB 0.468 32.991 32.500 0.039 0.000 2.803 68 K HN 0.932 nan 8.250 nan 0.000 0.991 69 R N 1.395 121.933 120.500 0.063 0.000 3.229 69 R HA -0.192 4.148 4.340 -0.000 0.000 0.558 69 R C -0.729 175.663 176.300 0.155 0.000 0.879 69 R CA 1.647 57.797 56.100 0.083 0.000 1.671 69 R CB -1.509 28.857 30.300 0.110 0.000 2.047 69 R HN 0.722 nan 8.270 nan 0.000 0.564 70 H N -1.076 117.998 119.070 0.007 0.000 1.452 70 H HA -0.202 4.354 4.556 -0.000 0.000 0.090 70 H C 0.784 176.115 175.328 0.006 0.000 1.982 70 H CA 1.756 57.807 56.048 0.006 0.000 1.901 70 H CB -1.195 28.570 29.762 0.006 0.000 2.257 70 H HN 0.931 nan 8.280 nan 0.000 0.961 71 G N -0.721 108.184 108.800 0.175 0.000 2.474 71 G HA2 0.067 4.027 3.960 -0.000 0.000 0.205 71 G HA3 0.067 4.027 3.960 -0.000 0.000 0.205 71 G C 0.868 175.814 174.900 0.076 0.000 1.934 71 G CA 0.576 45.730 45.100 0.090 0.000 0.713 71 G HN 0.482 nan 8.290 nan 0.000 0.773 72 Q N 0.303 120.143 119.800 0.066 0.000 2.170 72 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 72 Q C 1.558 177.571 176.000 0.022 0.000 0.976 72 Q CA 0.738 56.564 55.803 0.038 0.000 0.858 72 Q CB -0.005 28.752 28.738 0.031 0.000 0.907 72 Q HN 0.078 nan 8.270 nan 0.000 0.433 73 R N -0.121 120.397 120.500 0.031 0.000 2.517 73 R HA 0.591 4.931 4.340 -0.000 0.000 0.250 73 R C -0.163 176.098 176.300 -0.064 0.000 1.213 73 R CA -0.565 55.475 56.100 -0.101 0.000 1.146 73 R CB 0.349 30.440 30.300 -0.349 0.000 1.279 73 R HN 0.101 nan 8.270 nan 0.000 0.597 74 I N -2.657 117.798 120.570 -0.193 0.000 3.171 74 I HA 0.500 4.670 4.170 -0.000 0.000 0.312 74 I C -0.950 175.126 176.117 -0.069 0.000 1.402 74 I CA -0.182 61.093 61.300 -0.043 0.000 0.926 74 I CB 2.236 40.233 38.000 -0.004 0.000 1.320 74 I HN 0.694 nan 8.210 nan 0.000 0.522 75 G N 1.592 110.406 108.800 0.024 0.000 2.559 75 G HA2 0.728 4.688 3.960 -0.000 0.000 0.291 75 G HA3 0.728 4.688 3.960 -0.000 0.000 0.291 75 G C -2.088 172.838 174.900 0.043 0.000 1.424 75 G CA -0.726 44.392 45.100 0.029 0.000 0.786 75 G HN 0.614 nan 8.290 nan 0.000 0.485 76 R N -0.545 119.979 120.500 0.040 0.000 2.739 76 R HA 0.540 4.880 4.340 -0.000 0.000 0.271 76 R C -0.157 176.173 176.300 0.049 0.000 1.010 76 R CA -0.811 55.316 56.100 0.045 0.000 0.897 76 R CB 1.926 32.249 30.300 0.040 0.000 1.236 76 R HN 0.640 nan 8.270 nan 0.000 0.466 77 R N 0.232 120.767 120.500 0.058 0.000 2.584 77 R HA 0.298 4.638 4.340 -0.000 0.000 0.253 77 R C -0.010 176.338 176.300 0.079 0.000 1.251 77 R CA -0.398 55.739 56.100 0.062 0.000 1.129 77 R CB 0.596 30.935 30.300 0.066 0.000 1.239 77 R HN 0.449 nan 8.270 nan 0.000 0.595 78 S N -0.526 115.232 115.700 0.097 0.000 2.745 78 S HA 0.183 4.653 4.470 -0.000 0.000 0.292 78 S C -1.020 173.698 174.600 0.197 0.000 1.133 78 S CA -0.841 57.429 58.200 0.117 0.000 0.998 78 S CB 0.856 64.115 63.200 0.098 0.000 1.087 78 S HN 0.332 nan 8.310 nan 0.000 0.551 79 D N 2.739 123.238 120.400 0.164 0.000 2.232 79 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 79 D C -0.260 176.175 176.300 0.224 0.000 1.093 79 D CA -0.179 53.917 54.000 0.160 0.000 0.845 79 D CB 0.569 41.399 40.800 0.050 0.000 1.124 79 D HN 0.531 nan 8.370 nan 0.000 0.467 80 W N 0.921 122.226 121.300 0.009 0.000 2.762 80 W HA 0.605 5.265 4.660 -0.000 0.000 0.355 80 W C -0.471 176.043 176.519 -0.008 0.000 1.124 80 W CA -1.242 56.105 57.345 0.004 0.000 1.141 80 W CB 0.710 30.178 29.460 0.012 0.000 1.432 80 W HN 0.112 nan 8.180 nan 0.000 0.586 81 K N 1.625 122.097 120.400 0.120 0.000 2.203 81 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 81 K C -0.425 176.173 176.600 -0.005 0.000 0.944 81 K CA -0.509 55.749 56.287 -0.047 0.000 0.829 81 K CB 2.176 34.679 32.500 0.005 0.000 1.125 81 K HN 0.440 nan 8.250 nan 0.000 0.430 82 K N 0.937 121.268 120.400 -0.115 0.000 2.416 82 K HA 0.534 4.854 4.320 -0.000 0.000 0.244 82 K C -0.047 176.573 176.600 0.033 0.000 1.044 82 K CA -0.344 55.928 56.287 -0.024 0.000 0.972 82 K CB 1.651 34.119 32.500 -0.053 0.000 1.286 82 K HN 0.694 nan 8.250 nan 0.000 0.500 83 A N -0.168 122.699 122.820 0.078 0.000 2.018 83 A HA 0.202 4.522 4.320 -0.000 0.000 0.201 83 A C -0.820 176.865 177.584 0.168 0.000 1.892 83 A CA 0.167 52.243 52.037 0.066 0.000 0.962 83 A CB -0.305 18.692 19.000 -0.004 0.000 1.195 83 A HN 0.697 nan 8.150 nan 0.000 0.615 84 Y N -0.664 119.607 120.300 -0.048 0.000 2.908 84 Y HA -0.181 4.369 4.550 -0.000 0.000 0.107 84 Y C 1.191 177.067 175.900 -0.040 0.000 1.948 84 Y CA 0.202 58.278 58.100 -0.041 0.000 1.029 84 Y CB -1.833 36.602 38.460 -0.041 0.000 1.668 84 Y HN 0.096 nan 8.280 nan 0.000 0.326 85 V N 1.183 121.097 119.914 -0.001 0.000 2.295 85 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 85 V C 1.438 177.542 176.094 0.016 0.000 1.049 85 V CA 2.575 64.867 62.300 -0.013 0.000 1.024 85 V CB -0.582 31.202 31.823 -0.065 0.000 0.648 85 V HN 1.315 nan 8.190 nan 0.000 0.447 86 T N -2.213 112.358 114.554 0.028 0.000 3.716 86 T HA -0.231 4.119 4.350 -0.000 0.000 0.395 86 T C -0.497 174.211 174.700 0.013 0.000 0.763 86 T CA 0.374 62.493 62.100 0.033 0.000 2.091 86 T CB -2.473 66.418 68.868 0.039 0.000 1.750 86 T HN 0.391 nan 8.240 nan 0.000 0.788 87 L N 1.352 122.577 121.223 0.004 0.000 2.554 87 L HA 0.156 4.496 4.340 -0.000 0.000 0.293 87 L C 1.852 178.727 176.870 0.010 0.000 1.252 87 L CA 0.278 55.119 54.840 0.003 0.000 0.862 87 L CB 0.394 42.454 42.059 0.001 0.000 1.113 87 L HN 0.590 nan 8.230 nan 0.000 0.510 88 K N 2.413 122.820 120.400 0.011 0.000 2.005 88 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 88 K C 0.878 177.486 176.600 0.013 0.000 1.033 88 K CA 1.646 57.940 56.287 0.012 0.000 1.012 88 K CB 0.040 32.548 32.500 0.014 0.000 1.106 88 K HN 0.709 nan 8.250 nan 0.000 0.452 89 E N -1.082 119.126 120.200 0.014 0.000 2.940 89 E HA 0.079 4.429 4.350 -0.000 0.000 0.203 89 E C 0.618 177.227 176.600 0.014 0.000 0.995 89 E CA -0.065 56.343 56.400 0.013 0.000 1.396 89 E CB 0.557 30.264 29.700 0.011 0.000 1.310 89 E HN 0.379 nan 8.360 nan 0.000 0.613 90 G N 3.695 112.504 108.800 0.015 0.000 2.778 90 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.287 90 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.287 90 G C 0.037 174.950 174.900 0.021 0.000 0.747 90 G CA -0.124 44.986 45.100 0.017 0.000 1.961 90 G HN 0.010 nan 8.290 nan 0.000 0.539 91 Q N 1.675 121.486 119.800 0.019 0.000 2.262 91 Q HA 0.013 4.353 4.340 -0.000 0.000 0.298 91 Q C 0.044 176.061 176.000 0.028 0.000 1.083 91 Q CA 0.529 56.345 55.803 0.023 0.000 0.962 91 Q CB 0.678 29.427 28.738 0.018 0.000 1.104 91 Q HN 0.545 nan 8.270 nan 0.000 0.376 92 N N 1.563 120.287 118.700 0.040 0.000 2.683 92 N HA 0.450 5.190 4.740 -0.000 0.000 0.135 92 N C 0.174 175.721 175.510 0.062 0.000 1.546 92 N CA -0.127 52.950 53.050 0.046 0.000 1.140 92 N CB 0.319 38.836 38.487 0.051 0.000 1.077 92 N HN 0.278 nan 8.380 nan 0.000 0.390 93 L N 0.000 121.284 121.223 0.101 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.927 54.840 0.145 0.000 0.813 93 L CB 0.000 42.102 42.059 0.072 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502