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 3i63_1_E DATA FIRST_RESID 3 DATA SEQUENCE TLADQALHNN NVGPIIRAGD LVEPVIETAE IDNPGKEITV EDRRAYVRIA DATA SEQUENCE AEGELILTRK TLEEQLGRPF NMQELEINLA SFAGQIQADE DQIRFYFDKT DATA SEQUENCE M 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.015 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 L N 3.004 124.235 121.223 0.013 0.000 1.990 4 L HA 0.212 4.556 4.340 0.006 0.000 0.213 4 L C 2.546 179.430 176.870 0.024 0.000 1.072 4 L CA 3.332 58.182 54.840 0.016 0.000 0.755 4 L CB -1.196 40.870 42.059 0.012 0.000 0.889 4 L HN 0.514 nan 8.230 nan 0.000 0.432 5 A N -1.084 121.750 122.820 0.023 0.000 1.933 5 A HA -0.199 4.124 4.320 0.006 0.000 0.218 5 A C 2.003 179.616 177.584 0.048 0.000 1.175 5 A CA 1.761 53.814 52.037 0.026 0.000 0.628 5 A CB -0.843 18.168 19.000 0.018 0.000 0.814 5 A HN 0.567 nan 8.150 nan 0.000 0.444 6 D N -0.428 120.010 120.400 0.064 0.000 2.084 6 D HA -0.137 4.506 4.640 0.006 0.000 0.194 6 D C 2.258 178.665 176.300 0.179 0.000 0.990 6 D CA 1.470 55.545 54.000 0.125 0.000 0.826 6 D CB -0.411 40.430 40.800 0.069 0.000 0.971 6 D HN 0.582 nan 8.370 nan 0.000 0.453 7 Q N 0.065 119.919 119.800 0.089 0.000 2.079 7 Q HA -0.046 4.298 4.340 0.006 0.000 0.200 7 Q C 2.180 178.235 176.000 0.092 0.000 0.974 7 Q CA 1.259 57.111 55.803 0.081 0.000 0.840 7 Q CB -0.108 28.653 28.738 0.037 0.000 0.898 7 Q HN 0.204 nan 8.270 nan 0.000 0.430 8 A N 0.811 123.669 122.820 0.063 0.000 1.972 8 A HA -0.171 4.153 4.320 0.006 0.000 0.219 8 A C 2.002 179.606 177.584 0.033 0.000 1.169 8 A CA 1.085 53.148 52.037 0.044 0.000 0.635 8 A CB -0.443 18.573 19.000 0.027 0.000 0.810 8 A HN 0.347 nan 8.150 nan 0.000 0.446 9 L N -0.824 120.418 121.223 0.032 0.000 2.109 9 L HA 0.031 4.374 4.340 0.006 0.000 0.207 9 L C 0.488 177.268 176.870 -0.149 0.000 1.086 9 L CA 1.309 56.109 54.840 -0.066 0.000 0.760 9 L CB -0.603 41.391 42.059 -0.109 0.000 0.910 9 L HN 0.452 nan 8.230 nan 0.000 0.437 10 H N 0.855 119.912 119.070 -0.022 0.000 2.982 10 H HA 0.339 4.898 4.556 0.006 0.000 0.261 10 H C -0.522 174.806 175.328 -0.000 0.000 1.603 10 H CA -0.036 55.999 56.048 -0.022 0.000 1.398 10 H CB -0.699 29.054 29.762 -0.015 0.000 1.693 10 H HN 0.493 nan 8.280 nan 0.000 0.535 11 N N -0.043 118.684 118.700 0.046 0.000 2.284 11 N HA 0.228 4.972 4.740 0.006 0.000 0.289 11 N C -0.778 174.796 175.510 0.105 0.000 1.179 11 N CA -1.005 52.095 53.050 0.083 0.000 0.774 11 N CB 1.339 39.876 38.487 0.083 0.000 1.548 11 N HN 0.130 nan 8.380 nan 0.000 0.473 12 N N -0.466 118.349 118.700 0.192 0.000 2.416 12 N HA 0.221 4.964 4.740 0.006 0.000 0.267 12 N C -1.296 174.454 175.510 0.401 0.000 1.294 12 N CA -0.571 52.709 53.050 0.383 0.000 0.891 12 N CB 0.051 38.715 38.487 0.294 0.000 1.238 12 N HN 0.545 nan 8.380 nan 0.000 0.508 13 N N 0.855 119.733 118.700 0.297 0.000 2.475 13 N HA 0.248 4.991 4.740 0.006 0.000 0.267 13 N C -0.595 174.919 175.510 0.006 0.000 1.169 13 N CA -0.248 52.881 53.050 0.132 0.000 0.947 13 N CB 1.007 39.552 38.487 0.096 0.000 1.061 13 N HN -0.015 nan 8.380 nan 0.000 0.466 14 V N -0.769 119.074 119.914 -0.119 0.000 3.040 14 V HA 1.044 5.167 4.120 0.006 0.000 0.312 14 V C 0.325 176.319 176.094 -0.167 0.000 1.115 14 V CA -0.622 61.531 62.300 -0.246 0.000 0.998 14 V CB 1.425 33.032 31.823 -0.360 0.000 1.042 14 V HN 0.836 nan 8.190 nan 0.000 0.433 15 G N 1.776 110.390 108.800 -0.310 0.000 2.359 15 G HA2 0.373 4.336 3.960 0.006 0.000 0.314 15 G HA3 0.373 4.336 3.960 0.006 0.000 0.314 15 G C -3.595 170.794 174.900 -0.851 0.000 1.364 15 G CA -0.166 44.586 45.100 -0.580 0.000 0.978 15 G HN 0.847 nan 8.290 nan 0.000 0.615 16 P HA 0.606 nan 4.420 nan 0.000 0.282 16 P C -0.783 176.393 177.300 -0.206 0.000 1.249 16 P CA -0.384 62.373 63.100 -0.573 0.000 0.806 16 P CB 1.570 33.084 31.700 -0.309 0.000 0.984 17 I N 3.646 124.160 120.570 -0.094 0.000 2.330 17 I HA 0.246 4.419 4.170 0.006 0.000 0.289 17 I C 0.284 176.421 176.117 0.032 0.000 1.001 17 I CA -0.401 60.887 61.300 -0.020 0.000 1.193 17 I CB 0.667 38.612 38.000 -0.091 0.000 1.345 17 I HN 0.126 nan 8.210 nan 0.000 0.461 18 I N 6.504 127.118 120.570 0.073 0.000 2.336 18 I HA 0.346 4.520 4.170 0.006 0.000 0.292 18 I C 0.613 176.798 176.117 0.113 0.000 0.991 18 I CA -0.680 60.668 61.300 0.079 0.000 1.227 18 I CB 1.186 39.219 38.000 0.055 0.000 1.366 18 I HN 0.655 nan 8.210 nan 0.000 0.466 19 R N 4.816 125.377 120.500 0.101 0.000 2.694 19 R HA 0.502 4.845 4.340 0.006 0.000 0.268 19 R C 0.073 176.423 176.300 0.083 0.000 1.061 19 R CA -0.548 55.619 56.100 0.112 0.000 1.133 19 R CB 0.345 30.696 30.300 0.085 0.000 1.020 19 R HN 0.612 nan 8.270 nan 0.000 0.475 20 A N 1.454 124.318 122.820 0.074 0.000 2.584 20 A HA 0.388 4.711 4.320 0.006 0.000 0.239 20 A C 0.801 178.407 177.584 0.038 0.000 1.043 20 A CA 0.984 53.047 52.037 0.042 0.000 0.756 20 A CB -0.679 18.340 19.000 0.031 0.000 0.963 20 A HN 1.117 nan 8.150 nan 0.000 0.511 21 G N 1.345 110.161 108.800 0.028 0.000 2.350 21 G HA2 0.306 4.269 3.960 0.006 0.000 0.276 21 G HA3 0.306 4.269 3.960 0.006 0.000 0.276 21 G C -0.140 174.772 174.900 0.020 0.000 1.313 21 G CA 0.272 45.388 45.100 0.026 0.000 0.903 21 G HN 0.872 nan 8.290 nan 0.000 0.490 22 D N -0.074 120.339 120.400 0.022 0.000 2.349 22 D HA 0.056 4.700 4.640 0.006 0.000 0.224 22 D C 1.856 178.156 176.300 0.001 0.000 1.029 22 D CA 0.103 54.110 54.000 0.012 0.000 0.879 22 D CB 0.363 41.173 40.800 0.017 0.000 0.906 22 D HN 0.178 nan 8.370 nan 0.000 0.528 23 L N 0.576 121.804 121.223 0.009 0.000 2.529 23 L HA 0.084 4.427 4.340 0.006 0.000 0.223 23 L C 2.226 179.089 176.870 -0.013 0.000 1.113 23 L CA 0.257 55.091 54.840 -0.011 0.000 0.861 23 L CB 0.021 42.091 42.059 0.019 0.000 1.012 23 L HN -0.043 nan 8.230 nan 0.000 0.461 24 V N 0.161 120.076 119.914 0.001 0.000 2.233 24 V HA -0.263 3.861 4.120 0.006 0.000 0.247 24 V C 2.553 178.639 176.094 -0.013 0.000 1.050 24 V CA 1.678 63.979 62.300 0.001 0.000 1.010 24 V CB -0.294 31.532 31.823 0.005 0.000 0.637 24 V HN 0.386 nan 8.190 nan 0.000 0.444 25 E N -0.535 119.654 120.200 -0.017 0.000 2.072 25 E HA -0.133 4.220 4.350 0.006 0.000 0.191 25 E C 0.269 176.850 176.600 -0.033 0.000 0.985 25 E CA 1.482 57.869 56.400 -0.022 0.000 0.801 25 E CB -1.785 27.903 29.700 -0.020 0.000 0.750 25 E HN 0.505 nan 8.360 nan 0.000 0.452 26 P HA -0.097 nan 4.420 nan 0.000 0.216 26 P C 1.726 178.982 177.300 -0.073 0.000 1.150 26 P CA 0.886 63.941 63.100 -0.074 0.000 0.837 26 P CB 0.074 31.705 31.700 -0.116 0.000 0.786 27 V N -0.817 119.061 119.914 -0.059 0.000 2.453 27 V HA -0.185 3.939 4.120 0.006 0.000 0.247 27 V C 2.291 178.374 176.094 -0.018 0.000 1.048 27 V CA 1.379 63.657 62.300 -0.038 0.000 1.049 27 V CB -0.954 30.862 31.823 -0.012 0.000 0.672 27 V HN 0.041 nan 8.190 nan 0.000 0.457 28 I N 0.191 120.750 120.570 -0.017 0.000 2.142 28 I HA -0.260 3.914 4.170 0.006 0.000 0.240 28 I C 2.546 178.656 176.117 -0.012 0.000 1.078 28 I CA 1.820 63.114 61.300 -0.012 0.000 1.343 28 I CB -0.423 37.570 38.000 -0.012 0.000 1.046 28 I HN 0.348 nan 8.210 nan 0.000 0.405 29 E N 0.199 120.388 120.200 -0.019 0.000 2.118 29 E HA -0.197 4.156 4.350 0.006 0.000 0.195 29 E C 2.115 178.705 176.600 -0.017 0.000 0.992 29 E CA 1.872 58.261 56.400 -0.018 0.000 0.804 29 E CB -0.271 29.415 29.700 -0.024 0.000 0.741 29 E HN 0.460 nan 8.360 nan 0.000 0.458 30 T N 0.920 115.459 114.554 -0.025 0.000 2.720 30 T HA -0.186 4.168 4.350 0.006 0.000 0.268 30 T C 2.028 176.729 174.700 0.002 0.000 1.037 30 T CA 1.303 63.392 62.100 -0.019 0.000 1.144 30 T CB -0.273 68.575 68.868 -0.033 0.000 0.864 30 T HN 0.292 nan 8.240 nan 0.000 0.444 31 A N 1.357 124.183 122.820 0.010 0.000 1.972 31 A HA -0.133 4.191 4.320 0.006 0.000 0.219 31 A C 2.177 179.771 177.584 0.017 0.000 1.169 31 A CA 1.662 53.714 52.037 0.024 0.000 0.635 31 A CB -0.495 18.520 19.000 0.025 0.000 0.810 31 A HN 0.574 nan 8.150 nan 0.000 0.446 32 E N -0.438 119.766 120.200 0.007 0.000 2.072 32 E HA -0.090 4.263 4.350 0.006 0.000 0.191 32 E C 1.809 178.413 176.600 0.006 0.000 0.985 32 E CA 1.154 57.557 56.400 0.006 0.000 0.801 32 E CB -0.206 29.494 29.700 0.001 0.000 0.750 32 E HN 0.703 nan 8.360 nan 0.000 0.452 33 I N 1.120 121.692 120.570 0.003 0.000 2.286 33 I HA -0.194 3.979 4.170 0.006 0.000 0.245 33 I C 1.358 177.478 176.117 0.005 0.000 1.104 33 I CA 0.913 62.214 61.300 0.001 0.000 1.397 33 I CB 0.057 38.054 38.000 -0.004 0.000 1.072 33 I HN -0.024 nan 8.210 nan 0.000 0.417 34 D N 0.591 120.996 120.400 0.008 0.000 2.349 34 D HA -0.006 4.638 4.640 0.006 0.000 0.215 34 D C -0.010 176.299 176.300 0.015 0.000 1.016 34 D CA 0.583 54.589 54.000 0.011 0.000 0.870 34 D CB -0.174 40.634 40.800 0.014 0.000 0.917 34 D HN 0.356 nan 8.370 nan 0.000 0.524 35 N N 1.072 119.782 118.700 0.018 0.000 2.757 35 N HA 0.174 4.917 4.740 0.006 0.000 0.296 35 N C -2.681 172.839 175.510 0.016 0.000 1.874 35 N CA -0.988 52.074 53.050 0.020 0.000 0.885 35 N CB 1.534 40.038 38.487 0.030 0.000 1.242 35 N HN -0.009 nan 8.380 nan 0.000 0.488 36 P HA 0.098 nan 4.420 nan 0.000 0.268 36 P C 0.928 178.235 177.300 0.012 0.000 1.204 36 P CA 0.660 63.766 63.100 0.010 0.000 0.768 36 P CB 0.802 32.506 31.700 0.007 0.000 0.842 37 G N 1.649 110.456 108.800 0.012 0.000 2.203 37 G HA2 -0.227 3.737 3.960 0.006 0.000 0.263 37 G HA3 -0.227 3.737 3.960 0.006 0.000 0.263 37 G C 0.069 174.980 174.900 0.018 0.000 1.012 37 G CA 0.116 45.224 45.100 0.014 0.000 0.749 37 G HN 0.582 nan 8.290 nan 0.000 0.512 38 K N 0.218 120.629 120.400 0.019 0.000 2.156 38 K HA 0.419 4.743 4.320 0.006 0.000 0.254 38 K C 0.099 176.711 176.600 0.020 0.000 0.950 38 K CA -0.804 55.497 56.287 0.023 0.000 0.849 38 K CB 1.888 34.405 32.500 0.028 0.000 1.100 38 K HN 0.431 nan 8.250 nan 0.000 0.434 39 E N 3.062 123.275 120.200 0.021 0.000 2.223 39 E HA 0.097 4.450 4.350 0.006 0.000 0.282 39 E C -0.436 176.174 176.600 0.017 0.000 1.046 39 E CA -0.590 55.820 56.400 0.017 0.000 0.857 39 E CB 0.523 30.234 29.700 0.018 0.000 1.055 39 E HN 0.254 nan 8.360 nan 0.000 0.409 40 I N 4.845 125.422 120.570 0.013 0.000 2.371 40 I HA 0.085 4.258 4.170 0.006 0.000 0.290 40 I C 0.747 176.868 176.117 0.007 0.000 1.028 40 I CA -0.197 61.109 61.300 0.010 0.000 1.345 40 I CB 0.378 38.383 38.000 0.007 0.000 1.407 40 I HN 0.533 nan 8.210 nan 0.000 0.501 41 T N 3.718 118.276 114.554 0.006 0.000 2.925 41 T HA 0.786 5.139 4.350 0.006 0.000 0.285 41 T C -0.355 174.345 174.700 0.001 0.000 1.021 41 T CA -0.718 61.385 62.100 0.005 0.000 1.042 41 T CB 2.121 70.996 68.868 0.011 0.000 1.037 41 T HN 0.224 nan 8.240 nan 0.000 0.481 42 V N 2.186 122.099 119.914 -0.000 0.000 2.525 42 V HA 0.453 4.577 4.120 0.006 0.000 0.299 42 V C -0.576 175.514 176.094 -0.006 0.000 1.034 42 V CA -0.827 61.471 62.300 -0.004 0.000 0.863 42 V CB 1.613 33.432 31.823 -0.008 0.000 0.999 42 V HN 1.008 nan 8.190 nan 0.000 0.423 43 E N 2.652 122.851 120.200 -0.003 0.000 2.176 43 E HA 0.392 4.745 4.350 0.006 0.000 0.267 43 E C -1.291 175.275 176.600 -0.056 0.000 0.893 43 E CA -0.702 55.686 56.400 -0.019 0.000 0.761 43 E CB 2.283 31.983 29.700 0.001 0.000 1.133 43 E HN 0.608 nan 8.360 nan 0.000 0.409 44 D N 2.555 122.904 120.400 -0.085 0.000 2.359 44 D HA 0.125 4.769 4.640 0.006 0.000 0.230 44 D C -0.076 176.096 176.300 -0.213 0.000 1.118 44 D CA -0.446 53.478 54.000 -0.128 0.000 0.844 44 D CB 0.576 41.325 40.800 -0.085 0.000 1.059 44 D HN 0.231 nan 8.370 nan 0.000 0.493 45 R N 3.493 123.753 120.500 -0.399 0.000 2.633 45 R HA 0.214 4.557 4.340 0.006 0.000 0.348 45 R C 1.185 177.264 176.300 -0.369 0.000 1.100 45 R CA -0.298 55.511 56.100 -0.485 0.000 1.068 45 R CB -0.029 29.681 30.300 -0.983 0.000 1.351 45 R HN 0.669 nan 8.270 nan 0.000 0.575 46 R N -0.428 119.933 120.500 -0.232 0.000 1.373 46 R HA -0.342 4.001 4.340 0.006 0.000 0.053 46 R C 1.256 177.500 176.300 -0.093 0.000 0.951 46 R CA 1.949 57.972 56.100 -0.129 0.000 1.972 46 R CB -1.749 28.494 30.300 -0.095 0.000 0.285 46 R HN 0.289 nan 8.270 nan 0.000 0.723 47 A N -0.387 122.373 122.820 -0.100 0.000 2.067 47 A HA 0.160 4.483 4.320 0.006 0.000 0.217 47 A C 0.520 178.172 177.584 0.113 0.000 1.156 47 A CA 1.452 53.501 52.037 0.020 0.000 0.683 47 A CB -0.069 18.981 19.000 0.084 0.000 0.808 47 A HN 0.605 nan 8.150 nan 0.000 0.455 48 Y N -4.842 115.455 120.300 -0.005 0.000 2.609 48 Y HA 0.645 5.197 4.550 0.003 0.000 0.336 48 Y C -1.360 174.533 175.900 -0.011 0.000 1.129 48 Y CA -1.852 56.244 58.100 -0.006 0.000 1.040 48 Y CB 0.895 39.350 38.460 -0.008 0.000 1.310 48 Y HN -0.151 nan 8.280 nan 0.000 0.460 49 V N 3.018 123.031 119.914 0.165 0.000 2.483 49 V HA 0.507 4.630 4.120 0.006 0.000 0.297 49 V C -0.480 175.716 176.094 0.170 0.000 1.027 49 V CA -0.874 61.471 62.300 0.076 0.000 0.855 49 V CB 1.539 33.371 31.823 0.017 0.000 0.995 49 V HN 0.826 nan 8.190 nan 0.000 0.424 50 R N 5.325 125.921 120.500 0.160 0.000 2.210 50 R HA 0.589 4.932 4.340 0.006 0.000 0.338 50 R C -1.141 175.175 176.300 0.027 0.000 1.062 50 R CA -0.285 55.882 56.100 0.112 0.000 0.902 50 R CB 0.406 30.796 30.300 0.150 0.000 1.050 50 R HN 0.707 nan 8.270 nan 0.000 0.461 51 I N 4.149 124.709 120.570 -0.018 0.000 2.378 51 I HA 0.510 4.683 4.170 0.006 0.000 0.291 51 I C -0.252 175.827 176.117 -0.063 0.000 0.992 51 I CA -0.511 60.767 61.300 -0.036 0.000 1.154 51 I CB 1.922 39.898 38.000 -0.040 0.000 1.315 51 I HN 0.728 nan 8.210 nan 0.000 0.448 52 A N 4.775 127.575 122.820 -0.034 0.000 2.566 52 A HA 1.003 5.326 4.320 0.006 0.000 0.292 52 A C -1.304 176.276 177.584 -0.007 0.000 1.112 52 A CA -0.513 51.503 52.037 -0.035 0.000 0.707 52 A CB 1.927 20.916 19.000 -0.018 0.000 1.302 52 A HN 0.812 nan 8.150 nan 0.000 0.409 53 A N -0.032 122.789 122.820 0.001 0.000 2.569 53 A HA 0.766 5.090 4.320 0.006 0.000 0.290 53 A C -0.871 176.734 177.584 0.035 0.000 1.136 53 A CA -0.462 51.589 52.037 0.023 0.000 0.710 53 A CB 1.055 20.074 19.000 0.031 0.000 1.303 53 A HN 1.002 nan 8.150 nan 0.000 0.413 54 E N 0.075 120.306 120.200 0.052 0.000 2.257 54 E HA 0.448 4.802 4.350 0.006 0.000 0.278 54 E C 1.172 177.823 176.600 0.085 0.000 1.049 54 E CA 1.529 57.975 56.400 0.077 0.000 0.876 54 E CB 0.193 29.937 29.700 0.073 0.000 1.035 54 E HN 1.888 nan 8.360 nan 0.000 0.419 55 G N 4.230 113.099 108.800 0.115 0.000 2.708 55 G HA2 -0.355 3.608 3.960 0.006 0.000 0.229 55 G HA3 -0.355 3.608 3.960 0.006 0.000 0.229 55 G C 0.249 175.207 174.900 0.097 0.000 1.236 55 G CA 0.495 45.681 45.100 0.144 0.000 0.749 55 G HN 0.649 nan 8.290 nan 0.000 0.515 56 E N -0.719 119.527 120.200 0.078 0.000 2.335 56 E HA 0.668 5.022 4.350 0.006 0.000 0.280 56 E C -1.732 174.921 176.600 0.088 0.000 0.918 56 E CA -0.756 55.702 56.400 0.096 0.000 0.765 56 E CB 1.659 31.415 29.700 0.094 0.000 1.218 56 E HN 0.586 nan 8.360 nan 0.000 0.425 57 L N 5.834 127.138 121.223 0.135 0.000 2.476 57 L HA 0.580 4.923 4.340 0.006 0.000 0.269 57 L C -1.634 175.350 176.870 0.189 0.000 0.965 57 L CA -0.598 54.333 54.840 0.150 0.000 0.845 57 L CB 1.247 43.396 42.059 0.150 0.000 1.259 57 L HN 0.605 nan 8.230 nan 0.000 0.403 58 I N 5.357 125.990 120.570 0.105 0.000 2.377 58 I HA 0.380 4.553 4.170 0.006 0.000 0.293 58 I C -0.722 175.436 176.117 0.069 0.000 0.987 58 I CA -0.468 60.863 61.300 0.050 0.000 1.185 58 I CB 1.708 39.714 38.000 0.010 0.000 1.341 58 I HN 0.450 nan 8.210 nan 0.000 0.455 59 L N 5.999 127.252 121.223 0.050 0.000 2.316 59 L HA 0.424 4.768 4.340 0.006 0.000 0.280 59 L C 0.215 177.100 176.870 0.024 0.000 1.006 59 L CA -0.628 54.245 54.840 0.055 0.000 0.836 59 L CB 1.567 43.690 42.059 0.107 0.000 1.221 59 L HN 0.597 nan 8.230 nan 0.000 0.418 60 T N -1.388 113.178 114.554 0.020 0.000 2.909 60 T HA 0.270 4.624 4.350 0.006 0.000 0.286 60 T C 1.048 175.779 174.700 0.052 0.000 1.002 60 T CA -0.664 61.450 62.100 0.022 0.000 1.074 60 T CB 2.070 70.945 68.868 0.012 0.000 0.984 60 T HN 0.638 nan 8.240 nan 0.000 0.495 61 R N 1.389 121.940 120.500 0.085 0.000 2.080 61 R HA -0.153 4.190 4.340 0.006 0.000 0.236 61 R C 2.314 178.686 176.300 0.121 0.000 1.137 61 R CA 1.922 58.121 56.100 0.165 0.000 0.943 61 R CB -0.361 30.022 30.300 0.139 0.000 0.846 61 R HN 0.861 nan 8.270 nan 0.000 0.431 62 K N -0.566 119.875 120.400 0.068 0.000 2.020 62 K HA -0.147 4.176 4.320 0.006 0.000 0.212 62 K C 1.846 178.459 176.600 0.022 0.000 1.050 62 K CA 2.262 58.575 56.287 0.044 0.000 0.929 62 K CB -0.163 32.353 32.500 0.026 0.000 0.714 62 K HN 0.194 nan 8.250 nan 0.000 0.443 63 T N 1.714 116.273 114.554 0.008 0.000 2.821 63 T HA -0.129 4.224 4.350 0.006 0.000 0.267 63 T C 1.603 176.276 174.700 -0.045 0.000 1.046 63 T CA 1.042 63.135 62.100 -0.012 0.000 1.139 63 T CB -0.148 68.714 68.868 -0.010 0.000 0.871 63 T HN 0.131 nan 8.240 nan 0.000 0.454 64 L N 1.603 122.784 121.223 -0.070 0.000 2.093 64 L HA 0.031 4.374 4.340 0.006 0.000 0.208 64 L C 2.407 179.127 176.870 -0.249 0.000 1.085 64 L CA 1.786 56.505 54.840 -0.201 0.000 0.755 64 L CB -0.806 41.071 42.059 -0.304 0.000 0.904 64 L HN 0.332 nan 8.230 nan 0.000 0.435 65 E N -0.615 119.523 120.200 -0.105 0.000 2.077 65 E HA -0.317 4.037 4.350 0.006 0.000 0.193 65 E C 2.041 178.624 176.600 -0.028 0.000 0.989 65 E CA 1.404 57.794 56.400 -0.017 0.000 0.800 65 E CB -0.130 29.638 29.700 0.114 0.000 0.746 65 E HN 0.562 nan 8.360 nan 0.000 0.452 66 E N 0.171 120.358 120.200 -0.022 0.000 2.110 66 E HA -0.224 4.129 4.350 0.006 0.000 0.193 66 E C 2.083 178.662 176.600 -0.035 0.000 0.988 66 E CA 1.641 58.030 56.400 -0.019 0.000 0.804 66 E CB -0.024 29.669 29.700 -0.012 0.000 0.745 66 E HN 0.271 nan 8.360 nan 0.000 0.458 67 Q N -0.365 119.400 119.800 -0.058 0.000 2.187 67 Q HA -0.034 4.309 4.340 0.006 0.000 0.199 67 Q C 2.173 178.131 176.000 -0.070 0.000 0.957 67 Q CA 0.654 56.421 55.803 -0.061 0.000 0.857 67 Q CB -0.372 28.325 28.738 -0.068 0.000 0.929 67 Q HN 0.311 nan 8.270 nan 0.000 0.453 68 L N -0.067 121.093 121.223 -0.105 0.000 2.093 68 L HA 0.021 4.364 4.340 0.006 0.000 0.208 68 L C 1.182 178.028 176.870 -0.039 0.000 1.085 68 L CA 2.280 57.063 54.840 -0.096 0.000 0.755 68 L CB -0.528 41.425 42.059 -0.178 0.000 0.904 68 L HN 0.466 nan 8.230 nan 0.000 0.435 69 G N -0.630 108.155 108.800 -0.024 0.000 2.141 69 G HA2 -0.253 3.710 3.960 0.006 0.000 0.231 69 G HA3 -0.253 3.710 3.960 0.006 0.000 0.231 69 G C 0.362 175.270 174.900 0.015 0.000 0.984 69 G CA 0.258 45.356 45.100 -0.003 0.000 0.660 69 G HN 0.661 nan 8.290 nan 0.000 0.525 70 R N -1.307 119.212 120.500 0.031 0.000 2.692 70 R HA 0.612 4.956 4.340 0.006 0.000 0.269 70 R C -3.335 173.020 176.300 0.092 0.000 1.030 70 R CA -1.833 54.299 56.100 0.053 0.000 0.882 70 R CB 0.681 31.015 30.300 0.057 0.000 1.250 70 R HN -0.018 nan 8.270 nan 0.000 0.465 71 P HA -0.006 nan 4.420 nan 0.000 0.263 71 P C -1.484 175.925 177.300 0.183 0.000 1.175 71 P CA 0.448 63.609 63.100 0.102 0.000 0.761 71 P CB 0.089 31.822 31.700 0.056 0.000 0.794 72 F N 3.115 123.066 119.950 0.002 0.000 2.574 72 F HA 0.412 4.941 4.527 0.004 0.000 0.313 72 F C -0.959 174.841 175.800 -0.001 0.000 1.130 72 F CA -0.763 57.238 58.000 0.003 0.000 0.936 72 F CB 1.459 40.462 39.000 0.005 0.000 1.219 72 F HN 0.126 nan 8.300 nan 0.000 0.445 73 N N 5.677 123.969 118.700 -0.681 0.000 2.430 73 N HA 0.232 4.976 4.740 0.006 0.000 0.292 73 N C 0.703 175.728 175.510 -0.810 0.000 1.051 73 N CA -0.559 52.170 53.050 -0.536 0.000 0.917 73 N CB 1.794 40.088 38.487 -0.321 0.000 1.164 73 N HN 0.804 nan 8.380 nan 0.000 0.484 74 M N 1.464 120.854 119.600 -0.351 0.000 2.149 74 M HA -0.160 4.323 4.480 0.006 0.000 0.261 74 M C 1.815 178.001 176.300 -0.190 0.000 1.064 74 M CA 1.698 56.896 55.300 -0.170 0.000 1.102 74 M CB -0.249 32.328 32.600 -0.039 0.000 1.369 74 M HN 0.597 nan 8.290 nan 0.000 0.408 75 Q N 0.121 119.800 119.800 -0.201 0.000 2.226 75 Q HA -0.149 4.195 4.340 0.006 0.000 0.204 75 Q C 1.582 177.504 176.000 -0.129 0.000 0.975 75 Q CA 1.679 57.406 55.803 -0.128 0.000 0.866 75 Q CB -0.142 28.534 28.738 -0.104 0.000 0.915 75 Q HN 0.632 nan 8.270 nan 0.000 0.440 76 E N -0.578 119.467 120.200 -0.259 0.000 2.338 76 E HA -0.152 4.201 4.350 0.006 0.000 0.197 76 E C 1.525 178.133 176.600 0.014 0.000 1.007 76 E CA 0.423 56.718 56.400 -0.174 0.000 0.849 76 E CB -0.085 29.424 29.700 -0.319 0.000 0.774 76 E HN 0.272 nan 8.360 nan 0.000 0.506 77 L N 1.937 123.221 121.223 0.102 0.000 2.189 77 L HA -0.230 4.114 4.340 0.006 0.000 0.214 77 L C 2.153 179.118 176.870 0.159 0.000 1.097 77 L CA 1.940 56.947 54.840 0.278 0.000 0.764 77 L CB -0.391 41.852 42.059 0.306 0.000 0.900 77 L HN 0.159 nan 8.230 nan 0.000 0.436 78 E N -1.002 119.255 120.200 0.095 0.000 2.409 78 E HA -0.204 4.149 4.350 0.006 0.000 0.198 78 E C 1.998 178.647 176.600 0.081 0.000 1.024 78 E CA 1.058 57.511 56.400 0.089 0.000 0.861 78 E CB -0.533 29.203 29.700 0.060 0.000 0.788 78 E HN 0.639 nan 8.360 nan 0.000 0.521 79 I N 1.324 121.941 120.570 0.078 0.000 2.454 79 I HA -0.193 3.980 4.170 0.006 0.000 0.254 79 I C 1.523 177.689 176.117 0.080 0.000 1.156 79 I CA 0.885 62.227 61.300 0.071 0.000 1.433 79 I CB -0.171 37.870 38.000 0.070 0.000 1.082 79 I HN 0.213 nan 8.210 nan 0.000 0.432 80 N N -0.104 118.656 118.700 0.101 0.000 2.166 80 N HA 0.130 4.873 4.740 0.006 0.000 0.213 80 N C 0.211 175.782 175.510 0.101 0.000 1.222 80 N CA -0.156 52.951 53.050 0.095 0.000 0.900 80 N CB 1.063 39.608 38.487 0.096 0.000 1.055 80 N HN 0.092 nan 8.380 nan 0.000 0.515 81 L N 2.166 123.462 121.223 0.122 0.000 2.462 81 L HA 0.288 4.632 4.340 0.006 0.000 0.283 81 L C 1.156 178.104 176.870 0.130 0.000 1.166 81 L CA -0.057 54.870 54.840 0.145 0.000 0.964 81 L CB 0.154 42.332 42.059 0.199 0.000 1.294 81 L HN 0.019 nan 8.230 nan 0.000 0.449 82 A N 2.548 125.415 122.820 0.078 0.000 2.030 82 A HA 0.313 4.637 4.320 0.006 0.000 0.215 82 A C 1.127 178.702 177.584 -0.016 0.000 1.164 82 A CA 0.944 52.996 52.037 0.025 0.000 0.697 82 A CB 0.038 19.033 19.000 -0.008 0.000 0.827 82 A HN 0.641 nan 8.150 nan 0.000 0.457 83 S N -2.461 113.236 115.700 -0.005 0.000 2.703 83 S HA 0.708 5.181 4.470 0.006 0.000 0.273 83 S C -1.825 172.798 174.600 0.039 0.000 1.178 83 S CA -0.193 57.952 58.200 -0.093 0.000 0.838 83 S CB 0.763 63.823 63.200 -0.234 0.000 1.178 83 S HN 1.157 nan 8.310 nan 0.000 0.494 84 F N -0.591 119.297 119.950 -0.104 0.000 2.725 84 F HA 0.849 5.378 4.527 0.004 0.000 0.309 84 F C -0.818 174.903 175.800 -0.131 0.000 1.132 84 F CA -0.898 56.986 58.000 -0.194 0.000 0.957 84 F CB 0.799 39.718 39.000 -0.135 0.000 1.286 84 F HN 0.709 nan 8.300 nan 0.000 0.440 85 A N 1.756 124.562 122.820 -0.024 0.000 2.324 85 A HA 0.944 5.267 4.320 0.006 0.000 0.330 85 A C 0.342 177.912 177.584 -0.023 0.000 1.165 85 A CA -0.297 51.729 52.037 -0.019 0.000 0.813 85 A CB 0.424 19.399 19.000 -0.040 0.000 1.197 85 A HN 2.668 nan 8.150 nan 0.000 0.484 86 G N 0.871 109.600 108.800 -0.118 0.000 2.619 86 G HA2 0.017 3.981 3.960 0.006 0.000 0.686 86 G HA3 0.017 3.981 3.960 0.006 0.000 0.686 86 G C -0.627 174.284 174.900 0.018 0.000 1.256 86 G CA -0.609 44.234 45.100 -0.429 0.000 0.826 86 G HN 0.992 nan 8.290 nan 0.000 0.619 87 Q N -0.874 118.780 119.800 -0.245 0.000 2.443 87 Q HA 0.609 4.953 4.340 0.006 0.000 0.232 87 Q C 0.390 176.258 176.000 -0.219 0.000 1.026 87 Q CA -0.074 55.580 55.803 -0.250 0.000 0.924 87 Q CB 1.840 30.223 28.738 -0.592 0.000 1.256 87 Q HN 0.670 nan 8.270 nan 0.000 0.519 88 I N 0.705 121.220 120.570 -0.090 0.000 2.545 88 I HA 0.238 4.411 4.170 0.006 0.000 0.292 88 I C -1.377 174.718 176.117 -0.038 0.000 1.040 88 I CA -0.594 60.575 61.300 -0.219 0.000 1.068 88 I CB 1.757 39.410 38.000 -0.578 0.000 1.251 88 I HN 0.621 nan 8.210 nan 0.000 0.424 89 Q N 6.864 126.633 119.800 -0.051 0.000 2.309 89 Q HA 0.741 5.084 4.340 0.006 0.000 0.270 89 Q C -1.923 173.972 176.000 -0.175 0.000 1.023 89 Q CA -0.685 55.086 55.803 -0.054 0.000 0.758 89 Q CB 1.902 30.629 28.738 -0.019 0.000 1.247 89 Q HN 0.772 nan 8.270 nan 0.000 0.455 90 A N 3.940 126.668 122.820 -0.153 0.000 2.355 90 A HA 0.748 5.072 4.320 0.006 0.000 0.317 90 A C -1.366 176.154 177.584 -0.107 0.000 1.094 90 A CA -0.471 51.466 52.037 -0.166 0.000 0.764 90 A CB 1.267 20.160 19.000 -0.178 0.000 1.230 90 A HN 0.954 nan 8.150 nan 0.000 0.448 91 D N -0.300 120.044 120.400 -0.094 0.000 3.009 91 D HA 0.300 4.943 4.640 0.006 0.000 0.318 91 D C 0.662 176.927 176.300 -0.057 0.000 1.273 91 D CA 0.043 54.002 54.000 -0.067 0.000 1.001 91 D CB 0.083 40.847 40.800 -0.060 0.000 1.411 91 D HN 0.429 nan 8.370 nan 0.000 0.577 92 E N -0.638 119.534 120.200 -0.047 0.000 2.274 92 E HA -0.110 4.243 4.350 0.006 0.000 0.194 92 E C 0.205 176.788 176.600 -0.028 0.000 0.996 92 E CA 0.886 57.260 56.400 -0.042 0.000 0.840 92 E CB -0.193 29.485 29.700 -0.038 0.000 0.772 92 E HN 0.322 nan 8.360 nan 0.000 0.491 93 D N 0.616 121.000 120.400 -0.026 0.000 2.355 93 D HA 0.037 4.680 4.640 0.006 0.000 0.206 93 D C 0.634 176.931 176.300 -0.006 0.000 1.010 93 D CA 0.649 54.642 54.000 -0.012 0.000 0.875 93 D CB 0.528 41.317 40.800 -0.019 0.000 0.966 93 D HN 0.425 nan 8.370 nan 0.000 0.512 94 Q N -0.546 119.237 119.800 -0.028 0.000 2.702 94 Q HA 0.415 4.758 4.340 0.006 0.000 0.289 94 Q C -1.620 174.323 176.000 -0.094 0.000 0.923 94 Q CA -0.783 54.997 55.803 -0.038 0.000 0.787 94 Q CB 1.681 30.392 28.738 -0.045 0.000 1.476 94 Q HN 0.017 nan 8.270 nan 0.000 0.402 95 I N 0.783 121.269 120.570 -0.140 0.000 2.474 95 I HA 0.595 4.768 4.170 0.006 0.000 0.294 95 I C -1.255 174.620 176.117 -0.403 0.000 1.005 95 I CA -0.980 60.127 61.300 -0.322 0.000 1.113 95 I CB 1.691 39.438 38.000 -0.421 0.000 1.289 95 I HN 0.772 nan 8.210 nan 0.000 0.436 96 R N 7.032 127.265 120.500 -0.444 0.000 2.393 96 R HA 0.465 4.808 4.340 0.006 0.000 0.315 96 R C -2.134 173.954 176.300 -0.352 0.000 0.952 96 R CA -0.456 55.465 56.100 -0.298 0.000 0.842 96 R CB 1.019 31.233 30.300 -0.143 0.000 1.163 96 R HN 0.488 nan 8.270 nan 0.000 0.450 97 F N 5.543 125.513 119.950 0.033 0.000 2.420 97 F HA 0.442 4.973 4.527 0.006 0.000 0.342 97 F C -0.321 175.494 175.800 0.024 0.000 1.113 97 F CA -0.504 57.480 58.000 -0.026 0.000 1.059 97 F CB 1.199 40.146 39.000 -0.087 0.000 1.128 97 F HN 0.512 nan 8.300 nan 0.000 0.475 98 Y N 0.462 120.725 120.300 -0.062 0.000 2.624 98 Y HA 0.736 5.289 4.550 0.006 0.000 0.334 98 Y C -2.302 173.502 175.900 -0.159 0.000 1.155 98 Y CA -2.216 55.818 58.100 -0.111 0.000 1.046 98 Y CB 1.021 39.466 38.460 -0.025 0.000 1.316 98 Y HN 0.317 nan 8.280 nan 0.000 0.457 99 F N 2.034 122.041 119.950 0.096 0.000 2.480 99 F HA 0.397 4.927 4.527 0.006 0.000 0.329 99 F C 0.779 176.675 175.800 0.160 0.000 1.091 99 F CA -1.126 56.881 58.000 0.012 0.000 0.972 99 F CB 1.718 40.735 39.000 0.028 0.000 1.150 99 F HN 0.657 nan 8.300 nan 0.000 0.467 100 D N 1.089 121.699 120.400 0.349 0.000 2.149 100 D HA -0.055 4.588 4.640 0.006 0.000 0.201 100 D C 0.402 176.809 176.300 0.178 0.000 0.972 100 D CA 1.325 55.485 54.000 0.267 0.000 0.835 100 D CB 0.275 41.190 40.800 0.192 0.000 0.966 100 D HN 0.435 nan 8.370 nan 0.000 0.476 101 K N 0.033 120.505 120.400 0.120 0.000 2.139 101 K HA 0.433 4.757 4.320 0.006 0.000 0.243 101 K C -0.367 176.263 176.600 0.051 0.000 0.983 101 K CA -0.391 55.921 56.287 0.043 0.000 0.890 101 K CB 1.732 34.205 32.500 -0.045 0.000 1.090 101 K HN -0.241 nan 8.250 nan 0.000 0.445 102 T N 2.396 116.974 114.554 0.040 0.000 2.772 102 T HA 0.356 4.709 4.350 0.006 0.000 0.288 102 T C -0.115 174.596 174.700 0.018 0.000 0.994 102 T CA -0.593 61.537 62.100 0.050 0.000 0.951 102 T CB 0.516 69.426 68.868 0.070 0.000 0.933 102 T HN 0.276 nan 8.240 nan 0.000 0.447 103 M N 0.000 119.601 119.600 0.001 0.000 2.572 103 M HA 0.000 4.483 4.480 0.006 0.000 0.227 103 M CA 0.000 55.313 55.300 0.021 0.000 0.988 103 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411