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 1r22_1_B DATA FIRST_RESID 26 DATA SEQUENCE QAIAPEVAQS LAEFFAVLAD PNRLRLLSLL ARSELSVGDL AQAIGVSESA DATA SEQUENCE VSHQLRSLRN LRLVSYRKQG RHVYYQLQDH HIVALYQNAL DHLQESR 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 26 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 26 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 27 A N 1.151 123.970 122.820 -0.002 0.000 2.432 27 A HA -0.023 4.297 4.320 0.000 0.000 0.685 27 A C 0.049 177.632 177.584 -0.001 0.000 0.141 27 A CA 0.442 52.479 52.037 -0.000 0.000 0.039 27 A CB -2.377 16.624 19.000 0.001 0.000 3.967 27 A HN 0.826 nan 8.150 nan 0.000 0.547 28 I N 0.625 121.194 120.570 -0.001 0.000 3.003 28 I HA 0.434 4.604 4.170 0.000 0.000 0.294 28 I C 0.992 177.109 176.117 -0.001 0.000 1.237 28 I CA -0.014 61.284 61.300 -0.003 0.000 1.417 28 I CB 0.583 38.581 38.000 -0.004 0.000 1.340 28 I HN 1.805 nan 8.210 nan 0.000 0.594 29 A N 5.173 127.991 122.820 -0.003 0.000 2.425 29 A HA 0.345 4.665 4.320 0.000 0.000 0.242 29 A C -1.313 176.273 177.584 0.002 0.000 1.077 29 A CA -1.087 50.949 52.037 -0.001 0.000 0.781 29 A CB -0.378 18.619 19.000 -0.004 0.000 1.020 29 A HN 0.763 nan 8.150 nan 0.000 0.494 30 P HA -0.203 nan 4.420 nan 0.000 0.216 30 P C 0.784 178.090 177.300 0.009 0.000 1.154 30 P CA 1.886 64.991 63.100 0.008 0.000 0.865 30 P CB 0.135 31.839 31.700 0.007 0.000 0.789 31 E N -0.783 119.420 120.200 0.005 0.000 2.072 31 E HA -0.107 4.244 4.350 0.000 0.000 0.191 31 E C 2.046 178.646 176.600 0.001 0.000 0.985 31 E CA 0.885 57.288 56.400 0.004 0.000 0.801 31 E CB -1.474 28.225 29.700 -0.001 0.000 0.750 31 E HN 0.043 nan 8.360 nan 0.000 0.452 32 V N 1.166 121.077 119.914 -0.004 0.000 2.358 32 V HA -0.236 3.884 4.120 0.000 0.000 0.246 32 V C 2.226 178.319 176.094 -0.003 0.000 1.047 32 V CA 1.776 64.068 62.300 -0.014 0.000 1.035 32 V CB -0.827 30.983 31.823 -0.021 0.000 0.658 32 V HN 0.376 nan 8.190 nan 0.000 0.452 33 A N -0.377 122.450 122.820 0.012 0.000 1.930 33 A HA -0.271 4.049 4.320 0.000 0.000 0.217 33 A C 2.176 179.789 177.584 0.048 0.000 1.175 33 A CA 2.032 54.088 52.037 0.033 0.000 0.627 33 A CB -0.496 18.522 19.000 0.031 0.000 0.815 33 A HN 0.535 nan 8.150 nan 0.000 0.443 34 Q N 0.552 120.373 119.800 0.035 0.000 2.050 34 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 34 Q C 2.158 178.184 176.000 0.044 0.000 0.980 34 Q CA 2.464 58.291 55.803 0.040 0.000 0.840 34 Q CB -0.609 28.145 28.738 0.027 0.000 0.898 34 Q HN 0.536 nan 8.270 nan 0.000 0.424 35 S N 0.229 115.943 115.700 0.024 0.000 2.368 35 S HA -0.136 4.334 4.470 0.000 0.000 0.225 35 S C 1.688 176.302 174.600 0.023 0.000 1.030 35 S CA 1.169 59.379 58.200 0.017 0.000 0.999 35 S CB -0.496 62.696 63.200 -0.013 0.000 0.844 35 S HN 0.392 nan 8.310 nan 0.000 0.459 36 L N 1.816 123.041 121.223 0.004 0.000 2.083 36 L HA 0.000 4.340 4.340 0.000 0.000 0.209 36 L C 2.392 179.354 176.870 0.154 0.000 1.083 36 L CA 1.678 56.517 54.840 -0.002 0.000 0.752 36 L CB -1.033 41.032 42.059 0.010 0.000 0.899 36 L HN 0.270 nan 8.230 nan 0.000 0.433 37 A N -0.945 121.983 122.820 0.180 0.000 1.933 37 A HA -0.221 4.099 4.320 0.000 0.000 0.218 37 A C 2.149 179.850 177.584 0.195 0.000 1.175 37 A CA 1.749 53.924 52.037 0.229 0.000 0.628 37 A CB -0.551 18.532 19.000 0.138 0.000 0.814 37 A HN 0.589 nan 8.150 nan 0.000 0.444 38 E N -1.402 118.876 120.200 0.129 0.000 2.110 38 E HA -0.176 4.174 4.350 0.000 0.000 0.193 38 E C 1.739 178.403 176.600 0.107 0.000 0.988 38 E CA 1.212 57.670 56.400 0.097 0.000 0.804 38 E CB -0.287 29.455 29.700 0.070 0.000 0.745 38 E HN 0.716 nan 8.360 nan 0.000 0.458 39 F N 0.627 120.526 119.950 -0.086 0.000 2.095 39 F HA -0.233 4.294 4.527 0.000 0.000 0.298 39 F C 1.770 177.479 175.800 -0.153 0.000 1.104 39 F CA 1.431 59.324 58.000 -0.177 0.000 1.232 39 F CB -0.107 38.686 39.000 -0.345 0.000 0.987 39 F HN -0.089 nan 8.300 nan 0.000 0.475 40 F N 0.441 120.497 119.950 0.177 0.000 2.259 40 F HA -0.005 4.522 4.527 0.000 0.000 0.298 40 F C 2.549 178.342 175.800 -0.011 0.000 1.088 40 F CA 0.872 58.907 58.000 0.057 0.000 1.358 40 F CB -1.532 37.534 39.000 0.111 0.000 1.040 40 F HN 0.064 nan 8.300 nan 0.000 0.505 41 A N 0.172 123.094 122.820 0.170 0.000 1.917 41 A HA -0.181 4.139 4.320 0.000 0.000 0.219 41 A C 2.404 180.003 177.584 0.024 0.000 1.182 41 A CA 2.140 54.227 52.037 0.084 0.000 0.633 41 A CB -1.309 17.731 19.000 0.068 0.000 0.819 41 A HN 0.173 nan 8.150 nan 0.000 0.448 42 V N -0.026 119.871 119.914 -0.029 0.000 2.324 42 V HA -0.280 3.840 4.120 0.000 0.000 0.250 42 V C 2.442 178.492 176.094 -0.073 0.000 1.060 42 V CA 2.050 64.303 62.300 -0.079 0.000 1.042 42 V CB -0.722 31.009 31.823 -0.153 0.000 0.650 42 V HN 0.582 nan 8.190 nan 0.000 0.450 43 L N -0.052 121.126 121.223 -0.074 0.000 2.395 43 L HA 0.108 4.448 4.340 0.000 0.000 0.218 43 L C 1.932 178.824 176.870 0.035 0.000 1.130 43 L CA 0.682 55.510 54.840 -0.021 0.000 0.826 43 L CB -0.405 41.661 42.059 0.012 0.000 0.941 43 L HN 0.328 nan 8.230 nan 0.000 0.451 44 A N 0.010 122.855 122.820 0.042 0.000 2.728 44 A HA 0.088 4.409 4.320 0.000 0.000 0.258 44 A C -0.303 177.297 177.584 0.027 0.000 1.454 44 A CA 0.045 52.106 52.037 0.040 0.000 1.146 44 A CB -0.752 18.275 19.000 0.045 0.000 0.985 44 A HN 0.310 nan 8.150 nan 0.000 0.603 45 D N -1.176 119.237 120.400 0.023 0.000 2.787 45 D HA 0.489 5.129 4.640 0.000 0.000 0.246 45 D C -2.180 174.135 176.300 0.025 0.000 1.150 45 D CA -1.708 52.304 54.000 0.021 0.000 0.864 45 D CB 2.011 42.820 40.800 0.016 0.000 1.481 45 D HN -0.080 nan 8.370 nan 0.000 0.509 46 P HA -0.094 nan 4.420 nan 0.000 0.215 46 P C 0.868 178.184 177.300 0.027 0.000 1.157 46 P CA 0.913 64.030 63.100 0.027 0.000 0.868 46 P CB 0.208 31.921 31.700 0.021 0.000 0.788 47 N N -0.294 118.417 118.700 0.018 0.000 2.120 47 N HA -0.128 4.612 4.740 0.000 0.000 0.188 47 N C 1.762 177.276 175.510 0.006 0.000 1.024 47 N CA 1.135 54.191 53.050 0.011 0.000 0.852 47 N CB -0.572 37.920 38.487 0.008 0.000 1.003 47 N HN 0.237 nan 8.380 nan 0.000 0.424 48 R N 0.748 121.251 120.500 0.005 0.000 2.096 48 R HA 0.044 4.384 4.340 0.000 0.000 0.235 48 R C 2.318 178.621 176.300 0.005 0.000 1.127 48 R CA 0.624 56.718 56.100 -0.009 0.000 0.968 48 R CB -0.388 29.900 30.300 -0.020 0.000 0.861 48 R HN 0.240 nan 8.270 nan 0.000 0.440 49 L N 0.350 121.596 121.223 0.039 0.000 2.141 49 L HA -0.131 4.209 4.340 0.000 0.000 0.209 49 L C 2.616 179.540 176.870 0.089 0.000 1.094 49 L CA 1.122 56.019 54.840 0.096 0.000 0.763 49 L CB -0.352 41.778 42.059 0.119 0.000 0.908 49 L HN 0.171 nan 8.230 nan 0.000 0.437 50 R N 0.137 120.667 120.500 0.051 0.000 2.075 50 R HA -0.113 4.228 4.340 0.000 0.000 0.232 50 R C 2.246 178.543 176.300 -0.004 0.000 1.126 50 R CA 1.136 57.256 56.100 0.034 0.000 0.963 50 R CB -0.519 29.796 30.300 0.024 0.000 0.858 50 R HN 0.374 nan 8.270 nan 0.000 0.435 51 L N 0.843 122.052 121.223 -0.023 0.000 1.989 51 L HA -0.212 4.128 4.340 0.000 0.000 0.211 51 L C 2.601 179.424 176.870 -0.079 0.000 1.071 51 L CA 1.430 56.240 54.840 -0.050 0.000 0.749 51 L CB -0.790 41.229 42.059 -0.067 0.000 0.890 51 L HN 0.181 nan 8.230 nan 0.000 0.431 52 L N 0.140 121.306 121.223 -0.095 0.000 2.081 52 L HA -0.232 4.108 4.340 0.000 0.000 0.212 52 L C 2.965 179.584 176.870 -0.419 0.000 1.080 52 L CA 1.699 56.419 54.840 -0.200 0.000 0.754 52 L CB -0.777 41.195 42.059 -0.145 0.000 0.893 52 L HN 0.474 nan 8.230 nan 0.000 0.433 53 S N 0.012 115.522 115.700 -0.317 0.000 2.382 53 S HA -0.158 4.312 4.470 0.000 0.000 0.228 53 S C 1.913 176.416 174.600 -0.161 0.000 1.027 53 S CA 0.937 58.973 58.200 -0.273 0.000 0.991 53 S CB -0.498 62.732 63.200 0.051 0.000 0.823 53 S HN 0.382 nan 8.310 nan 0.000 0.469 54 L N 0.493 121.655 121.223 -0.101 0.000 2.068 54 L HA 0.136 4.476 4.340 0.000 0.000 0.204 54 L C 2.533 179.368 176.870 -0.059 0.000 1.076 54 L CA 0.935 55.744 54.840 -0.053 0.000 0.753 54 L CB -0.501 41.544 42.059 -0.023 0.000 0.910 54 L HN 0.286 nan 8.230 nan 0.000 0.439 55 L N -0.302 120.877 121.223 -0.074 0.000 2.353 55 L HA -0.139 4.201 4.340 0.000 0.000 0.220 55 L C 2.708 179.536 176.870 -0.070 0.000 1.133 55 L CA 0.638 55.454 54.840 -0.039 0.000 0.798 55 L CB -0.699 41.354 42.059 -0.011 0.000 0.922 55 L HN 0.231 nan 8.230 nan 0.000 0.445 56 A N 0.155 122.883 122.820 -0.152 0.000 2.015 56 A HA -0.078 4.242 4.320 0.000 0.000 0.219 56 A C 1.339 178.894 177.584 -0.049 0.000 1.163 56 A CA 0.943 52.891 52.037 -0.148 0.000 0.646 56 A CB -0.163 18.646 19.000 -0.318 0.000 0.806 56 A HN 0.342 nan 8.150 nan 0.000 0.448 57 R N -0.289 120.188 120.500 -0.038 0.000 2.335 57 R HA 0.470 4.810 4.340 0.000 0.000 0.302 57 R C -0.729 175.566 176.300 -0.008 0.000 1.147 57 R CA 0.311 56.405 56.100 -0.011 0.000 1.111 57 R CB 0.761 31.061 30.300 -0.001 0.000 1.122 57 R HN 0.335 nan 8.270 nan 0.000 0.557 58 S N 1.664 117.360 115.700 -0.007 0.000 2.915 58 S HA -0.143 4.327 4.470 0.000 0.000 0.856 58 S C -0.493 174.118 174.600 0.018 0.000 0.921 58 S CA -0.328 57.869 58.200 -0.005 0.000 1.422 58 S CB 0.008 63.205 63.200 -0.005 0.000 1.018 58 S HN 0.739 nan 8.310 nan 0.000 0.230 59 E N 5.001 125.207 120.200 0.010 0.000 2.344 59 E HA 0.580 4.930 4.350 0.000 0.000 0.270 59 E C -0.069 176.608 176.600 0.129 0.000 1.021 59 E CA -0.381 56.059 56.400 0.065 0.000 0.887 59 E CB 0.504 30.209 29.700 0.009 0.000 0.997 59 E HN 0.537 nan 8.360 nan 0.000 0.429 60 L N 1.962 123.339 121.223 0.257 0.000 2.327 60 L HA 0.574 4.914 4.340 0.000 0.000 0.258 60 L C 0.332 177.442 176.870 0.399 0.000 1.024 60 L CA -0.869 54.166 54.840 0.325 0.000 0.825 60 L CB 1.942 44.105 42.059 0.172 0.000 1.386 60 L HN 0.819 nan 8.230 nan 0.000 0.417 61 S N 0.068 115.942 115.700 0.290 0.000 2.632 61 S HA 0.437 4.907 4.470 0.000 0.000 0.267 61 S C 1.058 175.728 174.600 0.117 0.000 1.276 61 S CA -0.561 57.706 58.200 0.112 0.000 0.998 61 S CB 0.849 64.039 63.200 -0.017 0.000 0.953 61 S HN 0.376 nan 8.310 nan 0.000 0.547 62 V N 2.093 122.057 119.914 0.084 0.000 2.392 62 V HA -0.138 3.982 4.120 0.000 0.000 0.249 62 V C 2.611 178.708 176.094 0.005 0.000 1.059 62 V CA 2.460 64.759 62.300 -0.002 0.000 1.051 62 V CB -1.204 30.608 31.823 -0.019 0.000 0.658 62 V HN 0.969 nan 8.190 nan 0.000 0.455 63 G N -0.357 108.456 108.800 0.023 0.000 2.404 63 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 63 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 63 G C 1.236 176.158 174.900 0.038 0.000 1.174 63 G CA 0.885 46.001 45.100 0.027 0.000 0.780 63 G HN 0.510 nan 8.290 nan 0.000 0.537 64 D N 0.737 121.174 120.400 0.061 0.000 2.097 64 D HA -0.083 4.557 4.640 0.000 0.000 0.195 64 D C 2.659 178.985 176.300 0.043 0.000 0.989 64 D CA 0.537 54.578 54.000 0.067 0.000 0.827 64 D CB -0.338 40.527 40.800 0.109 0.000 0.966 64 D HN 0.277 nan 8.370 nan 0.000 0.456 65 L N 0.891 122.134 121.223 0.034 0.000 2.012 65 L HA -0.197 4.143 4.340 0.000 0.000 0.210 65 L C 2.616 179.485 176.870 -0.003 0.000 1.073 65 L CA 1.427 56.270 54.840 0.006 0.000 0.748 65 L CB -0.426 41.617 42.059 -0.026 0.000 0.891 65 L HN -0.014 nan 8.230 nan 0.000 0.431 66 A N -0.916 121.902 122.820 -0.004 0.000 1.898 66 A HA -0.263 4.057 4.320 0.000 0.000 0.216 66 A C 2.216 179.801 177.584 0.001 0.000 1.181 66 A CA 1.663 53.696 52.037 -0.007 0.000 0.620 66 A CB -0.526 18.468 19.000 -0.009 0.000 0.819 66 A HN 0.434 nan 8.150 nan 0.000 0.442 67 Q N -0.615 119.190 119.800 0.009 0.000 2.030 67 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 67 Q C 2.264 178.271 176.000 0.010 0.000 0.986 67 Q CA 2.025 57.835 55.803 0.011 0.000 0.843 67 Q CB -0.391 28.358 28.738 0.019 0.000 0.904 67 Q HN 0.649 nan 8.270 nan 0.000 0.420 68 A N 0.079 122.907 122.820 0.013 0.000 1.972 68 A HA -0.152 4.168 4.320 0.000 0.000 0.219 68 A C 1.816 179.404 177.584 0.007 0.000 1.169 68 A CA 1.198 53.242 52.037 0.011 0.000 0.635 68 A CB -0.367 18.642 19.000 0.014 0.000 0.810 68 A HN 0.423 nan 8.150 nan 0.000 0.446 69 I N -1.803 118.769 120.570 0.003 0.000 3.035 69 I HA 0.119 4.289 4.170 0.000 0.000 0.271 69 I C 1.624 177.741 176.117 0.000 0.000 1.190 69 I CA 1.392 62.692 61.300 0.001 0.000 1.472 69 I CB -1.168 36.830 38.000 -0.005 0.000 1.116 69 I HN 0.510 nan 8.210 nan 0.000 0.443 70 G N 2.357 111.156 108.800 -0.001 0.000 2.203 70 G HA2 -0.127 3.833 3.960 0.000 0.000 0.231 70 G HA3 -0.127 3.833 3.960 0.000 0.000 0.231 70 G C 0.105 175.002 174.900 -0.006 0.000 1.058 70 G CA 0.322 45.421 45.100 -0.002 0.000 0.781 70 G HN 0.399 nan 8.290 nan 0.000 0.496 71 V N -3.899 116.010 119.914 -0.008 0.000 3.156 71 V HA 0.921 5.041 4.120 0.000 0.000 0.310 71 V C 1.415 177.500 176.094 -0.015 0.000 1.234 71 V CA 0.626 62.918 62.300 -0.014 0.000 1.065 71 V CB 1.152 32.964 31.823 -0.017 0.000 1.088 71 V HN 1.036 nan 8.190 nan 0.000 0.451 72 S N -1.292 114.397 115.700 -0.019 0.000 2.428 72 S HA -0.005 4.465 4.470 0.000 0.000 0.230 72 S C 1.147 175.736 174.600 -0.017 0.000 1.014 72 S CA 1.525 59.715 58.200 -0.018 0.000 0.957 72 S CB -0.405 62.782 63.200 -0.023 0.000 0.784 72 S HN 1.559 nan 8.310 nan 0.000 0.499 73 E N -0.687 119.501 120.200 -0.020 0.000 3.975 73 E HA -0.252 4.098 4.350 0.000 0.000 0.144 73 E C 1.338 177.925 176.600 -0.020 0.000 0.880 73 E CA 0.957 57.345 56.400 -0.021 0.000 2.812 73 E CB -1.745 27.945 29.700 -0.016 0.000 1.450 73 E HN 0.351 nan 8.360 nan 0.000 0.664 74 S N -0.002 115.689 115.700 -0.016 0.000 2.402 74 S HA 0.021 4.491 4.470 0.000 0.000 0.229 74 S C 1.873 176.475 174.600 0.003 0.000 1.021 74 S CA 1.935 60.131 58.200 -0.007 0.000 0.974 74 S CB -0.261 62.931 63.200 -0.013 0.000 0.800 74 S HN 0.604 nan 8.310 nan 0.000 0.484 75 A N 0.673 123.483 122.820 -0.017 0.000 1.930 75 A HA 0.045 4.365 4.320 0.000 0.000 0.217 75 A C 2.293 179.880 177.584 0.005 0.000 1.175 75 A CA 1.621 53.646 52.037 -0.020 0.000 0.627 75 A CB -0.836 18.142 19.000 -0.038 0.000 0.815 75 A HN 0.454 nan 8.150 nan 0.000 0.443 76 V N -0.874 119.029 119.914 -0.020 0.000 2.283 76 V HA -0.180 3.940 4.120 0.000 0.000 0.243 76 V C 2.754 178.803 176.094 -0.075 0.000 1.039 76 V CA 2.177 64.445 62.300 -0.052 0.000 1.016 76 V CB -0.801 30.977 31.823 -0.075 0.000 0.650 76 V HN 0.616 nan 8.190 nan 0.000 0.449 77 S N -0.876 114.787 115.700 -0.063 0.000 2.374 77 S HA -0.331 4.139 4.470 0.000 0.000 0.227 77 S C 2.056 176.637 174.600 -0.031 0.000 1.037 77 S CA 2.423 60.580 58.200 -0.070 0.000 1.024 77 S CB -0.429 62.754 63.200 -0.029 0.000 0.861 77 S HN 0.846 nan 8.310 nan 0.000 0.456 78 H N 0.368 119.396 119.070 -0.070 0.000 2.321 78 H HA 0.002 4.558 4.556 0.000 0.000 0.300 78 H C 2.279 177.572 175.328 -0.059 0.000 1.087 78 H CA 2.105 58.120 56.048 -0.054 0.000 1.319 78 H CB -0.268 29.470 29.762 -0.041 0.000 1.379 78 H HN 0.459 nan 8.280 nan 0.000 0.501 79 Q N -0.417 119.432 119.800 0.082 0.000 2.135 79 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 79 Q C 1.912 177.858 176.000 -0.089 0.000 0.981 79 Q CA 1.082 56.887 55.803 0.002 0.000 0.856 79 Q CB 0.046 28.794 28.738 0.016 0.000 0.902 79 Q HN 0.367 nan 8.270 nan 0.000 0.425 80 L N 0.597 121.740 121.223 -0.134 0.000 2.376 80 L HA -0.080 4.260 4.340 0.000 0.000 0.219 80 L C 1.995 178.794 176.870 -0.119 0.000 1.133 80 L CA 1.382 56.110 54.840 -0.188 0.000 0.816 80 L CB -0.497 41.343 42.059 -0.366 0.000 0.933 80 L HN 0.138 nan 8.230 nan 0.000 0.449 81 R N -0.874 119.551 120.500 -0.126 0.000 2.073 81 R HA -0.123 4.217 4.340 0.000 0.000 0.234 81 R C 2.272 178.528 176.300 -0.073 0.000 1.134 81 R CA 1.711 57.750 56.100 -0.102 0.000 0.952 81 R CB -0.434 29.761 30.300 -0.175 0.000 0.850 81 R HN 0.520 nan 8.270 nan 0.000 0.433 82 S N 0.506 116.149 115.700 -0.096 0.000 2.470 82 S HA 0.032 4.502 4.470 0.000 0.000 0.225 82 S C 2.052 176.620 174.600 -0.055 0.000 1.006 82 S CA 0.326 58.484 58.200 -0.070 0.000 0.934 82 S CB -0.190 62.961 63.200 -0.081 0.000 0.778 82 S HN 0.185 nan 8.310 nan 0.000 0.517 83 L N 0.476 121.665 121.223 -0.057 0.000 2.141 83 L HA 0.018 4.358 4.340 0.000 0.000 0.209 83 L C 3.055 179.940 176.870 0.024 0.000 1.094 83 L CA 1.123 55.939 54.840 -0.040 0.000 0.763 83 L CB -0.316 41.712 42.059 -0.051 0.000 0.908 83 L HN 0.291 nan 8.230 nan 0.000 0.437 84 R N -0.277 120.256 120.500 0.054 0.000 2.055 84 R HA -0.115 4.225 4.340 0.000 0.000 0.228 84 R C 2.200 178.551 176.300 0.085 0.000 1.143 84 R CA 1.443 57.615 56.100 0.120 0.000 0.945 84 R CB -0.448 29.942 30.300 0.150 0.000 0.841 84 R HN 0.352 nan 8.270 nan 0.000 0.429 85 N N 0.387 119.116 118.700 0.047 0.000 2.094 85 N HA -0.165 4.575 4.740 0.000 0.000 0.191 85 N C 0.960 176.500 175.510 0.049 0.000 1.023 85 N CA 0.938 54.011 53.050 0.040 0.000 0.857 85 N CB 0.159 38.654 38.487 0.013 0.000 1.013 85 N HN 0.101 nan 8.380 nan 0.000 0.426 86 L N 1.360 122.609 121.223 0.042 0.000 2.611 86 L HA 0.167 4.507 4.340 0.000 0.000 0.229 86 L C 0.267 177.221 176.870 0.141 0.000 1.137 86 L CA 0.513 55.405 54.840 0.086 0.000 0.901 86 L CB -0.700 41.377 42.059 0.029 0.000 1.098 86 L HN 0.254 nan 8.230 nan 0.000 0.456 87 R N -1.560 119.003 120.500 0.106 0.000 3.525 87 R HA -0.220 4.120 4.340 0.000 0.000 0.276 87 R C 1.017 177.403 176.300 0.142 0.000 1.116 87 R CA 0.183 56.355 56.100 0.120 0.000 0.745 87 R CB -2.422 27.943 30.300 0.109 0.000 1.185 87 R HN 0.227 nan 8.270 nan 0.000 0.454 88 L N -0.086 121.189 121.223 0.088 0.000 2.156 88 L HA -0.020 4.320 4.340 0.000 0.000 0.208 88 L C 1.285 178.202 176.870 0.077 0.000 1.095 88 L CA 1.388 56.261 54.840 0.055 0.000 0.770 88 L CB 0.159 42.179 42.059 -0.065 0.000 0.914 88 L HN 0.337 nan 8.230 nan 0.000 0.439 89 V N -4.367 115.611 119.914 0.106 0.000 2.962 89 V HA 0.863 4.983 4.120 0.000 0.000 0.313 89 V C -0.354 175.857 176.094 0.195 0.000 1.099 89 V CA -0.489 61.907 62.300 0.161 0.000 0.971 89 V CB 1.891 33.842 31.823 0.213 0.000 1.028 89 V HN 0.069 nan 8.190 nan 0.000 0.430 90 S N 2.354 118.156 115.700 0.171 0.000 2.745 90 S HA 0.958 5.428 4.470 0.000 0.000 0.306 90 S C -0.956 173.684 174.600 0.067 0.000 1.137 90 S CA -0.515 57.740 58.200 0.090 0.000 0.900 90 S CB 1.921 65.092 63.200 -0.049 0.000 1.176 90 S HN 2.059 nan 8.310 nan 0.000 0.520 91 Y N -1.295 118.896 120.300 -0.183 0.000 2.534 91 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 91 Y C -0.673 175.117 175.900 -0.183 0.000 1.031 91 Y CA -1.301 56.581 58.100 -0.362 0.000 1.022 91 Y CB 1.136 39.077 38.460 -0.864 0.000 1.292 91 Y HN 1.024 nan 8.280 nan 0.000 0.459 92 R N 2.198 122.683 120.500 -0.026 0.000 2.664 92 R HA 0.599 4.939 4.340 0.000 0.000 0.286 92 R C -1.319 175.058 176.300 0.127 0.000 0.967 92 R CA -1.090 55.021 56.100 0.019 0.000 0.933 92 R CB 2.282 32.607 30.300 0.041 0.000 1.146 92 R HN 0.858 nan 8.270 nan 0.000 0.468 93 K N 1.987 122.453 120.400 0.109 0.000 2.183 93 K HA 0.158 4.478 4.320 0.000 0.000 0.274 93 K C -1.002 175.676 176.600 0.129 0.000 1.009 93 K CA -0.652 55.698 56.287 0.105 0.000 0.888 93 K CB 1.753 34.300 32.500 0.077 0.000 1.078 93 K HN 0.733 nan 8.250 nan 0.000 0.459 94 Q N 3.074 122.980 119.800 0.177 0.000 2.394 94 Q HA 0.264 4.604 4.340 0.000 0.000 0.261 94 Q C 0.262 176.379 176.000 0.195 0.000 1.023 94 Q CA 0.100 56.029 55.803 0.209 0.000 0.720 94 Q CB 1.197 30.141 28.738 0.344 0.000 1.241 94 Q HN 1.049 nan 8.270 nan 0.000 0.483 95 G N 4.342 113.216 108.800 0.122 0.000 2.646 95 G HA2 -0.456 3.504 3.960 0.000 0.000 0.324 95 G HA3 -0.456 3.504 3.960 0.000 0.000 0.324 95 G C 0.552 175.465 174.900 0.021 0.000 1.195 95 G CA 0.798 45.949 45.100 0.085 0.000 0.976 95 G HN 0.784 nan 8.290 nan 0.000 0.546 96 R N 1.145 121.616 120.500 -0.048 0.000 2.317 96 R HA 0.258 4.598 4.340 0.000 0.000 0.208 96 R C 0.385 176.491 176.300 -0.323 0.000 0.914 96 R CA 0.620 56.606 56.100 -0.190 0.000 1.060 96 R CB -0.045 30.115 30.300 -0.234 0.000 1.015 96 R HN 0.649 nan 8.270 nan 0.000 0.498 97 H N 0.470 119.482 119.070 -0.097 0.000 2.525 97 H HA 0.329 4.885 4.556 0.000 0.000 0.339 97 H C -0.775 174.392 175.328 -0.269 0.000 1.109 97 H CA -0.441 55.453 56.048 -0.256 0.000 1.352 97 H CB 1.989 31.518 29.762 -0.389 0.000 1.461 97 H HN -0.157 nan 8.280 nan 0.000 0.533 98 V N 4.321 124.095 119.914 -0.233 0.000 2.357 98 V HA 0.186 4.306 4.120 0.000 0.000 0.284 98 V C -0.911 175.029 176.094 -0.257 0.000 1.018 98 V CA -0.764 61.421 62.300 -0.191 0.000 0.841 98 V CB 0.112 31.840 31.823 -0.159 0.000 0.991 98 V HN 0.648 nan 8.190 nan 0.000 0.437 99 Y N 3.817 124.135 120.300 0.030 0.000 2.335 99 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 99 Y C -0.223 175.669 175.900 -0.014 0.000 0.977 99 Y CA -0.841 57.302 58.100 0.071 0.000 1.114 99 Y CB 1.410 39.903 38.460 0.055 0.000 1.182 99 Y HN 0.532 nan 8.280 nan 0.000 0.463 100 Y N 2.002 122.448 120.300 0.243 0.000 2.376 100 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 100 Y C 0.130 176.109 175.900 0.132 0.000 1.199 100 Y CA -0.489 57.718 58.100 0.177 0.000 1.206 100 Y CB 1.357 39.885 38.460 0.113 0.000 1.229 100 Y HN 0.464 nan 8.280 nan 0.000 0.480 101 Q N 1.599 121.543 119.800 0.240 0.000 2.456 101 Q HA 0.443 4.783 4.340 0.000 0.000 0.284 101 Q C -1.337 174.733 176.000 0.117 0.000 1.061 101 Q CA -1.183 54.701 55.803 0.135 0.000 0.799 101 Q CB 2.711 31.493 28.738 0.074 0.000 1.445 101 Q HN 0.552 nan 8.270 nan 0.000 0.411 102 L N 2.310 123.571 121.223 0.065 0.000 2.578 102 L HA -0.161 4.179 4.340 0.000 0.000 0.279 102 L C 1.602 178.505 176.870 0.054 0.000 1.227 102 L CA 0.248 55.119 54.840 0.051 0.000 0.900 102 L CB 0.046 42.122 42.059 0.028 0.000 1.144 102 L HN 0.790 nan 8.230 nan 0.000 0.496 103 Q N 3.032 122.869 119.800 0.063 0.000 2.045 103 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 103 Q C 0.038 176.045 176.000 0.011 0.000 0.991 103 Q CA 2.355 58.186 55.803 0.047 0.000 0.851 103 Q CB 0.225 29.004 28.738 0.069 0.000 0.911 103 Q HN 0.888 nan 8.270 nan 0.000 0.418 104 D N -3.689 116.707 120.400 -0.006 0.000 2.851 104 D HA -0.018 4.622 4.640 0.000 0.000 0.339 104 D C 0.666 176.921 176.300 -0.075 0.000 1.347 104 D CA 0.055 54.015 54.000 -0.066 0.000 0.888 104 D CB -0.689 39.994 40.800 -0.194 0.000 1.431 104 D HN 0.240 nan 8.370 nan 0.000 0.509 105 H N -0.616 118.395 119.070 -0.099 0.000 2.457 105 H HA -0.097 4.459 4.556 0.000 0.000 0.297 105 H C 0.968 176.290 175.328 -0.009 0.000 1.092 105 H CA 1.900 57.905 56.048 -0.073 0.000 1.309 105 H CB -0.757 28.938 29.762 -0.112 0.000 1.382 105 H HN 0.574 nan 8.280 nan 0.000 0.535 106 H N 0.682 119.574 119.070 -0.296 0.000 2.352 106 H HA -0.086 4.470 4.556 0.000 0.000 0.299 106 H C 2.195 177.549 175.328 0.044 0.000 1.097 106 H CA 1.105 57.097 56.048 -0.094 0.000 1.311 106 H CB 0.292 29.957 29.762 -0.161 0.000 1.377 106 H HN 0.251 nan 8.280 nan 0.000 0.504 107 I N 0.385 121.060 120.570 0.176 0.000 2.315 107 I HA -0.179 3.991 4.170 0.000 0.000 0.248 107 I C 2.308 178.542 176.117 0.194 0.000 1.117 107 I CA 0.802 62.216 61.300 0.190 0.000 1.404 107 I CB -0.937 37.149 38.000 0.143 0.000 1.071 107 I HN 0.156 nan 8.210 nan 0.000 0.419 108 V N 1.445 121.456 119.914 0.162 0.000 2.307 108 V HA -0.217 3.903 4.120 0.000 0.000 0.245 108 V C 2.840 179.062 176.094 0.213 0.000 1.045 108 V CA 1.807 64.211 62.300 0.173 0.000 1.024 108 V CB -1.157 30.746 31.823 0.134 0.000 0.651 108 V HN 0.436 nan 8.190 nan 0.000 0.449 109 A N -0.329 122.609 122.820 0.197 0.000 1.855 109 A HA -0.180 4.140 4.320 0.000 0.000 0.215 109 A C 2.259 179.948 177.584 0.175 0.000 1.191 109 A CA 1.967 54.111 52.037 0.178 0.000 0.613 109 A CB -0.711 18.400 19.000 0.185 0.000 0.829 109 A HN 0.449 nan 8.150 nan 0.000 0.442 110 L N -1.784 119.560 121.223 0.203 0.000 2.030 110 L HA -0.315 4.025 4.340 0.000 0.000 0.222 110 L C 2.529 179.516 176.870 0.194 0.000 1.082 110 L CA 2.703 57.672 54.840 0.216 0.000 0.785 110 L CB -0.456 41.769 42.059 0.277 0.000 0.895 110 L HN 0.625 nan 8.230 nan 0.000 0.439 111 Y N -0.255 120.116 120.300 0.119 0.000 2.163 111 Y HA -0.328 4.222 4.550 0.000 0.000 0.288 111 Y C 2.686 178.635 175.900 0.081 0.000 1.136 111 Y CA 2.141 60.296 58.100 0.092 0.000 1.147 111 Y CB -0.221 38.284 38.460 0.075 0.000 0.987 111 Y HN 0.302 nan 8.280 nan 0.000 0.509 112 Q N 0.617 120.473 119.800 0.094 0.000 2.046 112 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 112 Q C 1.956 177.934 176.000 -0.036 0.000 0.975 112 Q CA 2.034 57.855 55.803 0.030 0.000 0.836 112 Q CB -0.465 28.360 28.738 0.144 0.000 0.896 112 Q HN 0.475 nan 8.270 nan 0.000 0.428 113 N N -0.380 118.329 118.700 0.015 0.000 2.166 113 N HA -0.143 4.597 4.740 0.000 0.000 0.186 113 N C 1.436 176.942 175.510 -0.006 0.000 1.019 113 N CA 1.374 54.433 53.050 0.015 0.000 0.856 113 N CB -0.139 38.368 38.487 0.034 0.000 0.993 113 N HN 0.375 nan 8.380 nan 0.000 0.426 114 A N 0.969 123.763 122.820 -0.044 0.000 1.929 114 A HA -0.040 4.280 4.320 0.000 0.000 0.216 114 A C 2.228 179.762 177.584 -0.083 0.000 1.176 114 A CA 0.621 52.633 52.037 -0.042 0.000 0.628 114 A CB -0.504 18.469 19.000 -0.045 0.000 0.816 114 A HN 0.192 nan 8.150 nan 0.000 0.444 115 L N 0.096 121.180 121.223 -0.232 0.000 2.027 115 L HA -0.142 4.198 4.340 0.000 0.000 0.206 115 L C 1.646 178.466 176.870 -0.084 0.000 1.074 115 L CA 2.376 57.083 54.840 -0.222 0.000 0.745 115 L CB -0.539 41.290 42.059 -0.383 0.000 0.898 115 L HN 0.315 nan 8.230 nan 0.000 0.433 116 D N -1.599 118.775 120.400 -0.044 0.000 2.117 116 D HA -0.237 4.403 4.640 0.000 0.000 0.197 116 D C 2.055 178.377 176.300 0.038 0.000 0.987 116 D CA 1.568 55.571 54.000 0.004 0.000 0.829 116 D CB -0.234 40.580 40.800 0.023 0.000 0.961 116 D HN 0.519 nan 8.370 nan 0.000 0.460 117 H N 0.051 119.095 119.070 -0.043 0.000 2.421 117 H HA -0.050 4.506 4.556 0.000 0.000 0.298 117 H C 1.938 177.243 175.328 -0.037 0.000 1.087 117 H CA 0.858 56.886 56.048 -0.034 0.000 1.330 117 H CB -0.212 29.530 29.762 -0.033 0.000 1.388 117 H HN 0.028 nan 8.280 nan 0.000 0.526 118 L N 0.150 121.365 121.223 -0.014 0.000 2.109 118 L HA -0.080 4.260 4.340 0.000 0.000 0.207 118 L C 1.541 178.362 176.870 -0.082 0.000 1.086 118 L CA 1.674 56.472 54.840 -0.069 0.000 0.760 118 L CB -0.204 41.832 42.059 -0.039 0.000 0.910 118 L HN 0.352 nan 8.230 nan 0.000 0.437 119 Q N -0.214 119.551 119.800 -0.059 0.000 2.280 119 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 119 Q C 0.165 176.137 176.000 -0.047 0.000 0.890 119 Q CA -0.124 55.652 55.803 -0.046 0.000 0.947 119 Q CB 0.328 29.049 28.738 -0.027 0.000 1.081 119 Q HN 0.648 nan 8.270 nan 0.000 0.502 120 E N -0.129 120.031 120.200 -0.067 0.000 2.359 120 E HA 0.464 4.814 4.350 0.000 0.000 0.255 120 E C 0.708 177.272 176.600 -0.061 0.000 1.191 120 E CA 0.161 56.529 56.400 -0.053 0.000 0.952 120 E CB 0.423 30.095 29.700 -0.048 0.000 1.152 120 E HN 0.058 nan 8.360 nan 0.000 0.496 121 S N 0.468 116.143 115.700 -0.042 0.000 4.103 121 S HA -0.332 4.138 4.470 0.000 0.000 0.538 121 S C 0.763 175.333 174.600 -0.050 0.000 1.351 121 S CA 2.194 60.371 58.200 -0.039 0.000 3.695 121 S CB -1.040 62.139 63.200 -0.035 0.000 1.942 121 S HN 0.715 nan 8.310 nan 0.000 0.539 122 R N 0.000 120.464 120.500 -0.060 0.000 2.786 122 R HA 0.000 4.340 4.340 0.000 0.000 0.208 122 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 122 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535