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 2h72_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGDVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.011 0.000 2.045 2 D CA 0.000 54.021 54.000 0.036 0.000 0.868 2 D CB 0.000 40.810 40.800 0.016 0.000 0.688 3 K N 0.340 120.733 120.400 -0.012 0.000 2.426 3 K HA 0.345 4.665 4.320 0.000 0.000 0.193 3 K C 0.136 176.692 176.600 -0.074 0.000 1.028 3 K CA 0.233 56.501 56.287 -0.032 0.000 1.047 3 K CB 0.875 33.361 32.500 -0.023 0.000 0.821 3 K HN 0.238 nan 8.250 nan 0.000 0.513 4 I N 2.180 122.681 120.570 -0.115 0.000 2.365 4 I HA 0.133 4.303 4.170 0.000 0.000 0.291 4 I C 0.087 175.981 176.117 -0.372 0.000 1.004 4 I CA -0.590 60.565 61.300 -0.241 0.000 1.311 4 I CB 1.011 38.836 38.000 -0.292 0.000 1.401 4 I HN -0.073 nan 8.210 nan 0.000 0.491 5 I N 5.950 126.330 120.570 -0.317 0.000 2.441 5 I HA 0.116 4.286 4.170 0.000 0.000 0.287 5 I C 0.061 175.959 176.117 -0.364 0.000 1.049 5 I CA -0.353 60.791 61.300 -0.261 0.000 1.381 5 I CB 0.251 38.153 38.000 -0.163 0.000 1.409 5 I HN 0.439 nan 8.210 nan 0.000 0.523 6 H N 7.470 126.533 119.070 -0.012 0.000 2.685 6 H HA 0.390 4.946 4.556 0.000 0.000 0.286 6 H C -0.337 175.011 175.328 0.033 0.000 1.102 6 H CA -0.515 55.547 56.048 0.023 0.000 1.254 6 H CB 0.786 30.570 29.762 0.036 0.000 1.397 6 H HN 0.376 nan 8.280 nan 0.000 0.473 7 L N 2.761 124.049 121.223 0.110 0.000 2.418 7 L HA 0.254 4.594 4.340 0.000 0.000 0.265 7 L C 1.207 178.156 176.870 0.131 0.000 1.143 7 L CA -0.325 54.581 54.840 0.109 0.000 0.809 7 L CB 0.937 43.077 42.059 0.135 0.000 1.124 7 L HN 0.576 nan 8.230 nan 0.000 0.456 8 T N -3.818 110.812 114.554 0.127 0.000 2.910 8 T HA 0.271 4.622 4.350 0.000 0.000 0.287 8 T C 0.442 175.222 174.700 0.133 0.000 1.050 8 T CA -0.810 61.354 62.100 0.107 0.000 1.011 8 T CB 1.587 70.501 68.868 0.077 0.000 1.195 8 T HN 0.442 nan 8.240 nan 0.000 0.540 9 D N 0.418 120.872 120.400 0.089 0.000 2.178 9 D HA -0.070 4.570 4.640 0.000 0.000 0.201 9 D C 1.270 177.637 176.300 0.111 0.000 0.980 9 D CA 1.178 55.228 54.000 0.083 0.000 0.842 9 D CB -0.112 40.713 40.800 0.041 0.000 0.948 9 D HN 0.553 nan 8.370 nan 0.000 0.472 10 D N -0.601 119.855 120.400 0.092 0.000 2.249 10 D HA -0.064 4.576 4.640 0.000 0.000 0.205 10 D C 1.898 178.254 176.300 0.093 0.000 0.962 10 D CA 0.690 54.739 54.000 0.082 0.000 0.860 10 D CB -0.130 40.703 40.800 0.055 0.000 0.955 10 D HN 0.184 nan 8.370 nan 0.000 0.505 11 S N -0.886 114.877 115.700 0.105 0.000 2.556 11 S HA 0.040 4.510 4.470 0.000 0.000 0.216 11 S C 1.571 176.217 174.600 0.077 0.000 0.970 11 S CA -0.531 57.713 58.200 0.074 0.000 0.912 11 S CB -0.337 62.894 63.200 0.051 0.000 0.790 11 S HN 0.087 nan 8.310 nan 0.000 0.504 12 F N 2.825 122.775 119.950 0.000 0.000 2.113 12 F HA 0.019 4.546 4.527 0.000 0.000 0.297 12 F C 1.944 177.730 175.800 -0.023 0.000 1.103 12 F CA 1.795 59.786 58.000 -0.015 0.000 1.248 12 F CB -0.532 38.491 39.000 0.039 0.000 0.999 12 F HN 0.330 nan 8.300 nan 0.000 0.475 13 D N -0.796 119.683 120.400 0.132 0.000 2.087 13 D HA -0.201 4.439 4.640 0.000 0.000 0.192 13 D C 2.098 178.358 176.300 -0.067 0.000 0.993 13 D CA 2.363 56.390 54.000 0.045 0.000 0.828 13 D CB -0.303 40.558 40.800 0.101 0.000 0.968 13 D HN 0.258 nan 8.370 nan 0.000 0.448 14 T N -0.057 114.470 114.554 -0.044 0.000 2.652 14 T HA -0.143 4.207 4.350 0.000 0.000 0.267 14 T C 1.288 175.914 174.700 -0.122 0.000 1.039 14 T CA 1.594 63.657 62.100 -0.062 0.000 1.153 14 T CB -0.428 68.421 68.868 -0.031 0.000 0.863 14 T HN 0.177 nan 8.240 nan 0.000 0.428 15 D N 0.110 120.409 120.400 -0.168 0.000 2.183 15 D HA 0.013 4.654 4.640 0.000 0.000 0.203 15 D C 2.063 178.163 176.300 -0.333 0.000 0.969 15 D CA 0.612 54.485 54.000 -0.213 0.000 0.842 15 D CB -0.029 40.652 40.800 -0.198 0.000 0.957 15 D HN 0.279 nan 8.370 nan 0.000 0.484 16 V N -0.106 119.501 119.914 -0.513 0.000 2.840 16 V HA 0.055 4.175 4.120 0.000 0.000 0.234 16 V C 2.356 178.153 176.094 -0.495 0.000 1.159 16 V CA 0.146 62.009 62.300 -0.730 0.000 1.194 16 V CB -0.216 30.706 31.823 -1.502 0.000 0.971 16 V HN 0.044 nan 8.190 nan 0.000 0.494 17 L N -0.019 120.975 121.223 -0.381 0.000 2.217 17 L HA 0.002 4.342 4.340 0.000 0.000 0.211 17 L C 1.999 178.832 176.870 -0.062 0.000 1.107 17 L CA 1.137 55.903 54.840 -0.124 0.000 0.783 17 L CB -0.435 41.633 42.059 0.015 0.000 0.919 17 L HN 0.266 nan 8.230 nan 0.000 0.442 18 K N 0.449 120.797 120.400 -0.087 0.000 2.387 18 K HA 0.290 4.610 4.320 0.000 0.000 0.198 18 K C 0.480 177.043 176.600 -0.061 0.000 1.022 18 K CA -0.009 56.248 56.287 -0.051 0.000 1.128 18 K CB 0.529 33.006 32.500 -0.038 0.000 0.853 18 K HN 0.089 nan 8.250 nan 0.000 0.523 19 A N 1.878 124.642 122.820 -0.093 0.000 2.409 19 A HA 0.057 4.377 4.320 0.000 0.000 0.262 19 A C -0.085 177.472 177.584 -0.045 0.000 1.113 19 A CA -0.198 51.791 52.037 -0.081 0.000 0.790 19 A CB 0.183 19.112 19.000 -0.120 0.000 1.046 19 A HN 0.054 nan 8.150 nan 0.000 0.496 20 D N 1.747 122.127 120.400 -0.032 0.000 2.619 20 D HA 0.469 5.109 4.640 0.000 0.000 0.224 20 D C 0.561 176.853 176.300 -0.013 0.000 1.133 20 D CA 1.465 55.456 54.000 -0.017 0.000 1.017 20 D CB -0.486 40.307 40.800 -0.013 0.000 1.077 20 D HN 0.917 nan 8.370 nan 0.000 0.503 21 G N 0.202 108.996 108.800 -0.010 0.000 2.345 21 G HA2 0.439 4.399 3.960 0.000 0.000 0.285 21 G HA3 0.439 4.399 3.960 0.000 0.000 0.285 21 G C -1.368 173.535 174.900 0.006 0.000 1.297 21 G CA -0.254 44.845 45.100 -0.001 0.000 0.875 21 G HN 0.405 nan 8.290 nan 0.000 0.506 22 A N -0.220 122.608 122.820 0.013 0.000 2.331 22 A HA 0.765 5.085 4.320 0.000 0.000 0.283 22 A C 0.078 177.672 177.584 0.016 0.000 1.142 22 A CA 0.102 52.158 52.037 0.031 0.000 0.812 22 A CB -0.078 18.939 19.000 0.028 0.000 1.074 22 A HN 1.936 nan 8.150 nan 0.000 0.497 23 I N 0.625 121.222 120.570 0.044 0.000 2.468 23 I HA 0.537 4.708 4.170 0.000 0.000 0.285 23 I C -0.989 175.187 176.117 0.098 0.000 1.039 23 I CA -0.896 60.398 61.300 -0.010 0.000 1.074 23 I CB 1.695 39.596 38.000 -0.164 0.000 1.228 23 I HN 0.390 nan 8.210 nan 0.000 0.436 24 L N 7.775 129.028 121.223 0.051 0.000 2.342 24 L HA 0.431 4.771 4.340 0.000 0.000 0.285 24 L C -0.460 176.428 176.870 0.030 0.000 1.095 24 L CA 0.137 55.030 54.840 0.088 0.000 0.843 24 L CB 0.790 42.864 42.059 0.025 0.000 1.201 24 L HN 0.560 nan 8.230 nan 0.000 0.445 25 V N 4.357 124.340 119.914 0.115 0.000 2.439 25 V HA 0.311 4.431 4.120 0.000 0.000 0.282 25 V C -0.304 175.761 176.094 -0.048 0.000 1.039 25 V CA -0.637 61.639 62.300 -0.040 0.000 0.913 25 V CB 1.606 33.390 31.823 -0.065 0.000 0.983 25 V HN 0.722 nan 8.190 nan 0.000 0.460 26 D N 3.660 123.968 120.400 -0.153 0.000 2.414 26 D HA 0.389 5.029 4.640 0.000 0.000 0.232 26 D C -0.969 175.317 176.300 -0.024 0.000 1.070 26 D CA -0.338 53.637 54.000 -0.043 0.000 0.839 26 D CB 0.698 41.439 40.800 -0.099 0.000 1.079 26 D HN 0.255 nan 8.370 nan 0.000 0.521 27 F N 5.244 125.307 119.950 0.189 0.000 2.404 27 F HA 0.444 4.971 4.527 0.000 0.000 0.358 27 F C 0.116 176.045 175.800 0.215 0.000 1.120 27 F CA -0.585 57.532 58.000 0.195 0.000 1.144 27 F CB 0.584 39.655 39.000 0.117 0.000 1.133 27 F HN 0.298 nan 8.300 nan 0.000 0.495 28 W N 2.382 123.709 121.300 0.044 0.000 3.018 28 W HA 0.897 5.557 4.660 0.000 0.000 0.352 28 W C -1.936 174.479 176.519 -0.174 0.000 1.230 28 W CA -1.933 55.359 57.345 -0.088 0.000 1.162 28 W CB 1.233 30.631 29.460 -0.104 0.000 1.483 28 W HN 0.632 nan 8.180 nan 0.000 0.584 29 A N 0.473 122.979 122.820 -0.524 0.000 2.566 29 A HA 0.489 4.809 4.320 0.000 0.000 0.292 29 A C 0.340 177.473 177.584 -0.752 0.000 1.112 29 A CA -0.021 51.443 52.037 -0.955 0.000 0.707 29 A CB 2.014 20.336 19.000 -1.130 0.000 1.302 29 A HN 0.711 nan 8.150 nan 0.000 0.409 30 E N 0.545 120.363 120.200 -0.636 0.000 2.106 30 E HA -0.120 4.230 4.350 0.000 0.000 0.192 30 E C 1.479 178.043 176.600 -0.060 0.000 0.984 30 E CA 2.332 58.632 56.400 -0.168 0.000 0.806 30 E CB -0.119 29.543 29.700 -0.063 0.000 0.750 30 E HN 0.773 nan 8.360 nan 0.000 0.458 31 W N -0.093 121.225 121.300 0.030 0.000 2.825 31 W HA 0.132 4.792 4.660 0.000 0.000 0.243 31 W C 0.211 176.764 176.519 0.056 0.000 1.293 31 W CA -0.066 57.301 57.345 0.036 0.000 1.403 31 W CB -1.367 28.099 29.460 0.010 0.000 1.134 31 W HN 0.106 nan 8.180 nan 0.000 0.666 32 C N 3.745 122.869 119.300 -0.293 0.000 2.349 32 C HA 0.580 5.040 4.460 0.000 0.000 0.348 32 C C 2.113 177.100 174.990 -0.006 0.000 1.223 32 C CA 0.451 59.348 59.018 -0.202 0.000 1.746 32 C CB 0.003 27.387 27.740 -0.593 0.000 2.360 32 C HN 0.445 nan 8.230 nan 0.000 0.533 33 G N 6.579 115.425 108.800 0.077 0.000 2.404 33 G HA2 -0.063 3.897 3.960 0.000 0.000 0.215 33 G HA3 -0.063 3.897 3.960 0.000 0.000 0.215 33 G C -0.661 174.258 174.900 0.032 0.000 1.174 33 G CA 0.959 46.096 45.100 0.062 0.000 0.780 33 G HN 0.636 nan 8.290 nan 0.000 0.537 34 P HA -0.052 nan 4.420 nan 0.000 0.216 34 P C 1.884 179.180 177.300 -0.007 0.000 1.150 34 P CA 1.060 64.167 63.100 0.010 0.000 0.837 34 P CB -0.176 31.535 31.700 0.018 0.000 0.786 35 C N -0.167 119.133 119.300 -0.000 0.000 2.413 35 C HA -0.135 4.326 4.460 0.000 0.000 0.276 35 C C 2.451 177.414 174.990 -0.045 0.000 1.248 35 C CA 0.927 59.950 59.018 0.008 0.000 1.742 35 C CB -1.478 26.327 27.740 0.108 0.000 2.017 35 C HN 0.301 nan 8.230 nan 0.000 0.481 36 K N 0.002 120.394 120.400 -0.013 0.000 2.217 36 K HA -0.011 4.309 4.320 0.000 0.000 0.202 36 K C 2.031 178.599 176.600 -0.053 0.000 1.051 36 K CA 0.942 57.205 56.287 -0.040 0.000 0.952 36 K CB -0.139 32.368 32.500 0.012 0.000 0.736 36 K HN 0.435 nan 8.250 nan 0.000 0.453 37 M N 0.613 120.192 119.600 -0.035 0.000 2.319 37 M HA -0.043 4.437 4.480 0.000 0.000 0.265 37 M C 2.199 178.467 176.300 -0.053 0.000 1.068 37 M CA 1.260 56.539 55.300 -0.034 0.000 1.118 37 M CB -0.455 32.135 32.600 -0.017 0.000 1.395 37 M HN 0.218 nan 8.290 nan 0.000 0.435 38 I N -2.712 117.815 120.570 -0.072 0.000 3.226 38 I HA 0.150 4.320 4.170 0.000 0.000 0.277 38 I C 2.247 178.288 176.117 -0.126 0.000 1.243 38 I CA 0.595 61.842 61.300 -0.089 0.000 1.459 38 I CB -0.536 37.411 38.000 -0.088 0.000 1.093 38 I HN 0.003 nan 8.210 nan 0.000 0.453 39 A N 3.111 125.832 122.820 -0.166 0.000 1.892 39 A HA -0.083 4.237 4.320 0.000 0.000 0.218 39 A C 0.364 177.854 177.584 -0.157 0.000 1.188 39 A CA 2.072 53.974 52.037 -0.226 0.000 0.631 39 A CB -2.083 16.736 19.000 -0.300 0.000 0.822 39 A HN 0.502 nan 8.150 nan 0.000 0.447 40 P HA 0.009 nan 4.420 nan 0.000 0.231 40 P C 1.332 178.596 177.300 -0.060 0.000 1.168 40 P CA 0.654 63.709 63.100 -0.074 0.000 0.779 40 P CB -0.039 31.629 31.700 -0.054 0.000 0.844 41 I N -0.578 119.953 120.570 -0.065 0.000 2.406 41 I HA -0.123 4.047 4.170 0.000 0.000 0.249 41 I C 2.462 178.545 176.117 -0.057 0.000 1.122 41 I CA 0.783 62.054 61.300 -0.049 0.000 1.431 41 I CB -0.400 37.571 38.000 -0.049 0.000 1.087 41 I HN -0.170 nan 8.210 nan 0.000 0.424 42 L N 0.263 121.433 121.223 -0.089 0.000 2.201 42 L HA -0.210 4.131 4.340 0.000 0.000 0.212 42 L C 1.959 178.780 176.870 -0.081 0.000 1.105 42 L CA 1.012 55.791 54.840 -0.101 0.000 0.775 42 L CB -0.591 41.378 42.059 -0.149 0.000 0.913 42 L HN 0.265 nan 8.230 nan 0.000 0.440 43 D N 0.053 120.409 120.400 -0.073 0.000 2.117 43 D HA -0.163 4.478 4.640 0.000 0.000 0.198 43 D C 2.094 178.382 176.300 -0.020 0.000 0.982 43 D CA 1.068 55.038 54.000 -0.050 0.000 0.828 43 D CB 0.056 40.828 40.800 -0.046 0.000 0.967 43 D HN 0.383 nan 8.370 nan 0.000 0.464 44 E N 0.085 120.279 120.200 -0.011 0.000 2.106 44 E HA -0.089 4.261 4.350 0.000 0.000 0.192 44 E C 2.151 178.784 176.600 0.056 0.000 0.984 44 E CA 0.290 56.700 56.400 0.017 0.000 0.806 44 E CB 0.204 29.914 29.700 0.017 0.000 0.750 44 E HN 0.228 nan 8.360 nan 0.000 0.458 45 I N 0.997 121.598 120.570 0.051 0.000 2.353 45 I HA -0.176 3.994 4.170 0.000 0.000 0.248 45 I C 2.499 178.693 176.117 0.129 0.000 1.119 45 I CA 0.781 62.144 61.300 0.105 0.000 1.417 45 I CB -1.066 36.914 38.000 -0.033 0.000 1.078 45 I HN 0.005 nan 8.210 nan 0.000 0.421 46 A N 0.803 123.647 122.820 0.040 0.000 1.908 46 A HA -0.236 4.084 4.320 0.000 0.000 0.218 46 A C 1.963 179.579 177.584 0.052 0.000 1.181 46 A CA 2.068 54.122 52.037 0.029 0.000 0.627 46 A CB -0.576 18.412 19.000 -0.020 0.000 0.818 46 A HN 0.346 nan 8.150 nan 0.000 0.445 47 D N -0.346 120.080 120.400 0.044 0.000 2.097 47 D HA -0.112 4.528 4.640 0.000 0.000 0.195 47 D C 1.952 178.275 176.300 0.039 0.000 0.989 47 D CA 1.595 55.614 54.000 0.032 0.000 0.827 47 D CB -0.403 40.407 40.800 0.018 0.000 0.966 47 D HN 0.669 nan 8.370 nan 0.000 0.456 48 E N -0.912 119.335 120.200 0.077 0.000 2.216 48 E HA -0.083 4.268 4.350 0.000 0.000 0.192 48 E C 0.505 177.033 176.600 -0.120 0.000 0.988 48 E CA 0.434 56.831 56.400 -0.005 0.000 0.834 48 E CB 0.066 29.782 29.700 0.027 0.000 0.772 48 E HN 0.396 nan 8.360 nan 0.000 0.479 49 Y N 1.607 121.900 120.300 -0.012 0.000 2.833 49 Y HA 0.120 4.670 4.550 0.000 0.000 0.339 49 Y C -0.062 175.828 175.900 -0.016 0.000 1.032 49 Y CA -0.753 57.340 58.100 -0.011 0.000 1.450 49 Y CB 0.167 38.623 38.460 -0.006 0.000 1.296 49 Y HN -0.018 nan 8.280 nan 0.000 0.535 50 Q N -0.461 119.378 119.800 0.066 0.000 2.279 50 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 50 Q C 0.831 176.839 176.000 0.014 0.000 0.937 50 Q CA 0.105 55.929 55.803 0.035 0.000 0.933 50 Q CB 1.507 30.253 28.738 0.014 0.000 1.189 50 Q HN 0.525 nan 8.270 nan 0.000 0.417 51 G N 1.728 110.539 108.800 0.019 0.000 2.218 51 G HA2 -0.256 3.705 3.960 0.000 0.000 0.216 51 G HA3 -0.256 3.705 3.960 0.000 0.000 0.216 51 G C 0.667 175.578 174.900 0.020 0.000 0.994 51 G CA 0.162 45.266 45.100 0.008 0.000 0.637 51 G HN 0.458 nan 8.290 nan 0.000 0.505 52 K N -1.509 118.922 120.400 0.051 0.000 2.435 52 K HA 0.734 5.054 4.320 0.000 0.000 0.199 52 K C 0.082 176.734 176.600 0.087 0.000 1.153 52 K CA 0.984 57.317 56.287 0.077 0.000 0.974 52 K CB 1.366 33.940 32.500 0.122 0.000 0.997 52 K HN 1.381 nan 8.250 nan 0.000 0.547 53 L N -0.714 120.556 121.223 0.079 0.000 2.789 53 L HA 0.473 4.813 4.340 0.000 0.000 0.258 53 L C -2.039 174.844 176.870 0.021 0.000 0.966 53 L CA -0.072 54.798 54.840 0.050 0.000 0.916 53 L CB 1.893 43.987 42.059 0.059 0.000 1.475 53 L HN 0.048 nan 8.230 nan 0.000 0.418 54 T N 2.278 116.822 114.554 -0.016 0.000 2.824 54 T HA 0.682 5.032 4.350 0.000 0.000 0.282 54 T C -0.784 173.873 174.700 -0.071 0.000 0.993 54 T CA -0.472 61.601 62.100 -0.045 0.000 0.967 54 T CB 1.726 70.553 68.868 -0.067 0.000 0.960 54 T HN 0.472 nan 8.240 nan 0.000 0.441 55 V N 2.463 122.326 119.914 -0.085 0.000 2.546 55 V HA 0.775 4.895 4.120 0.000 0.000 0.284 55 V C 0.334 176.331 176.094 -0.162 0.000 1.050 55 V CA -0.504 61.728 62.300 -0.114 0.000 0.981 55 V CB 1.004 32.757 31.823 -0.116 0.000 0.990 55 V HN 1.119 nan 8.190 nan 0.000 0.474 56 A N 4.926 127.642 122.820 -0.173 0.000 2.515 56 A HA 0.862 5.182 4.320 0.000 0.000 0.298 56 A C -0.818 176.656 177.584 -0.184 0.000 1.059 56 A CA -0.907 51.009 52.037 -0.203 0.000 0.698 56 A CB 1.697 20.567 19.000 -0.217 0.000 1.289 56 A HN 0.776 nan 8.150 nan 0.000 0.404 57 K N 0.508 120.819 120.400 -0.149 0.000 2.427 57 K HA 0.663 4.984 4.320 0.000 0.000 0.252 57 K C -1.749 174.916 176.600 0.108 0.000 0.931 57 K CA -0.509 55.755 56.287 -0.038 0.000 0.793 57 K CB 2.687 35.147 32.500 -0.066 0.000 1.211 57 K HN 0.525 nan 8.250 nan 0.000 0.426 58 L N 2.486 123.789 121.223 0.134 0.000 2.376 58 L HA 0.381 4.721 4.340 0.000 0.000 0.275 58 L C -1.074 175.855 176.870 0.098 0.000 0.987 58 L CA -0.463 54.439 54.840 0.104 0.000 0.828 58 L CB 1.481 43.502 42.059 -0.065 0.000 1.249 58 L HN 0.575 nan 8.230 nan 0.000 0.409 59 N N 5.194 123.853 118.700 -0.068 0.000 2.408 59 N HA 0.157 4.897 4.740 0.000 0.000 0.257 59 N C 1.003 176.349 175.510 -0.273 0.000 1.064 59 N CA -0.232 52.488 53.050 -0.550 0.000 0.952 59 N CB 1.145 39.258 38.487 -0.624 0.000 1.093 59 N HN 0.858 nan 8.380 nan 0.000 0.490 60 I N 0.053 120.478 120.570 -0.242 0.000 3.291 60 I HA 0.072 4.242 4.170 0.000 0.000 0.279 60 I C 0.209 176.302 176.117 -0.040 0.000 1.294 60 I CA 0.537 61.806 61.300 -0.053 0.000 1.428 60 I CB 0.142 38.160 38.000 0.030 0.000 1.070 60 I HN 0.183 nan 8.210 nan 0.000 0.478 61 D N 1.064 121.407 120.400 -0.096 0.000 2.338 61 D HA -0.040 4.600 4.640 0.000 0.000 0.224 61 D C 2.154 178.429 176.300 -0.042 0.000 0.967 61 D CA 0.933 54.914 54.000 -0.032 0.000 0.896 61 D CB -0.002 40.789 40.800 -0.015 0.000 1.028 61 D HN 0.484 nan 8.370 nan 0.000 0.493 62 Q N 0.105 119.856 119.800 -0.082 0.000 2.187 62 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 62 Q C -0.063 175.923 176.000 -0.024 0.000 0.957 62 Q CA 0.644 56.417 55.803 -0.050 0.000 0.857 62 Q CB 0.140 28.840 28.738 -0.064 0.000 0.929 62 Q HN 0.180 nan 8.270 nan 0.000 0.453 63 N N 1.069 119.754 118.700 -0.026 0.000 2.746 63 N HA 0.129 4.869 4.740 0.000 0.000 0.250 63 N C -2.397 173.115 175.510 0.003 0.000 1.146 63 N CA -1.031 52.019 53.050 -0.000 0.000 0.828 63 N CB 1.597 40.095 38.487 0.018 0.000 1.158 63 N HN -0.019 nan 8.380 nan 0.000 0.519 64 P HA 0.107 nan 4.420 nan 0.000 0.251 64 P C 1.158 178.457 177.300 -0.002 0.000 1.223 64 P CA 0.317 63.420 63.100 0.006 0.000 0.796 64 P CB 0.499 32.202 31.700 0.004 0.000 1.068 65 G N -0.082 108.714 108.800 -0.007 0.000 2.453 65 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 65 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 65 G C 1.341 176.214 174.900 -0.045 0.000 1.147 65 G CA 0.830 45.917 45.100 -0.022 0.000 0.802 65 G HN 0.155 nan 8.290 nan 0.000 0.535 66 T N 1.718 116.243 114.554 -0.047 0.000 2.770 66 T HA 0.085 4.435 4.350 0.000 0.000 0.263 66 T C 2.853 177.534 174.700 -0.032 0.000 1.039 66 T CA 1.292 63.331 62.100 -0.102 0.000 1.142 66 T CB -0.328 68.386 68.868 -0.255 0.000 0.868 66 T HN 0.321 nan 8.240 nan 0.000 0.435 67 A N 2.325 125.163 122.820 0.030 0.000 1.892 67 A HA -0.061 4.260 4.320 0.000 0.000 0.218 67 A C -0.088 177.417 177.584 -0.131 0.000 1.188 67 A CA 1.368 53.369 52.037 -0.061 0.000 0.631 67 A CB -1.645 17.342 19.000 -0.022 0.000 0.822 67 A HN 0.388 nan 8.150 nan 0.000 0.447 68 P HA -0.033 nan 4.420 nan 0.000 0.239 68 P C 0.597 177.801 177.300 -0.160 0.000 1.184 68 P CA 0.915 63.950 63.100 -0.108 0.000 0.760 68 P CB -0.015 31.640 31.700 -0.075 0.000 0.884 69 K N -1.443 118.805 120.400 -0.253 0.000 2.202 69 K HA 0.035 4.355 4.320 0.000 0.000 0.201 69 K C 0.954 177.202 176.600 -0.586 0.000 1.051 69 K CA 0.948 56.987 56.287 -0.415 0.000 0.977 69 K CB -0.338 31.849 32.500 -0.521 0.000 0.792 69 K HN 0.154 nan 8.250 nan 0.000 0.469 70 Y N 1.365 121.616 120.300 -0.082 0.000 2.465 70 Y HA 0.164 4.714 4.550 0.000 0.000 0.311 70 Y C 1.257 177.073 175.900 -0.140 0.000 1.204 70 Y CA 0.146 58.188 58.100 -0.096 0.000 1.272 70 Y CB -0.506 37.891 38.460 -0.105 0.000 1.083 70 Y HN 0.290 nan 8.280 nan 0.000 0.508 71 G N 0.648 109.395 108.800 -0.088 0.000 2.258 71 G HA2 -0.348 3.612 3.960 0.000 0.000 0.274 71 G HA3 -0.348 3.612 3.960 0.000 0.000 0.274 71 G C 0.004 174.855 174.900 -0.083 0.000 1.021 71 G CA 0.007 45.063 45.100 -0.072 0.000 0.798 71 G HN 0.282 nan 8.290 nan 0.000 0.507 72 I N 0.558 121.044 120.570 -0.139 0.000 2.598 72 I HA 0.250 4.421 4.170 0.000 0.000 0.284 72 I C 0.987 177.059 176.117 -0.076 0.000 1.140 72 I CA 0.433 61.639 61.300 -0.158 0.000 1.420 72 I CB 0.597 38.404 38.000 -0.322 0.000 1.387 72 I HN 0.086 nan 8.210 nan 0.000 0.553 73 R N 5.480 125.956 120.500 -0.039 0.000 2.687 73 R HA 0.559 4.899 4.340 0.000 0.000 0.264 73 R C -0.653 175.658 176.300 0.019 0.000 1.715 73 R CA -0.608 55.490 56.100 -0.004 0.000 1.633 73 R CB 1.258 31.555 30.300 -0.006 0.000 1.353 73 R HN 0.828 nan 8.270 nan 0.000 0.653 74 G N 2.007 110.832 108.800 0.041 0.000 2.380 74 G HA2 0.120 4.080 3.960 0.000 0.000 0.250 74 G HA3 0.120 4.080 3.960 0.000 0.000 0.250 74 G C -0.819 174.118 174.900 0.062 0.000 1.578 74 G CA -1.004 44.133 45.100 0.060 0.000 0.974 74 G HN 0.318 nan 8.290 nan 0.000 0.680 75 I N 0.251 120.871 120.570 0.083 0.000 2.785 75 I HA 0.881 5.051 4.170 0.000 0.000 0.302 75 I C -2.277 173.867 176.117 0.045 0.000 1.069 75 I CA -2.990 58.350 61.300 0.067 0.000 1.045 75 I CB 2.662 40.687 38.000 0.042 0.000 1.236 75 I HN 0.308 nan 8.210 nan 0.000 0.429 76 P HA 0.225 nan 4.420 nan 0.000 0.275 76 P C -0.766 176.582 177.300 0.080 0.000 1.227 76 P CA 0.006 63.154 63.100 0.080 0.000 0.781 76 P CB 1.090 32.818 31.700 0.046 0.000 0.906 77 T N 3.365 118.014 114.554 0.157 0.000 2.809 77 T HA 0.434 4.784 4.350 0.000 0.000 0.284 77 T C -0.017 174.836 174.700 0.254 0.000 0.992 77 T CA -0.421 61.768 62.100 0.148 0.000 0.957 77 T CB 0.497 69.423 68.868 0.097 0.000 0.942 77 T HN 0.210 nan 8.240 nan 0.000 0.439 78 L N 4.119 125.405 121.223 0.105 0.000 2.272 78 L HA 0.538 4.878 4.340 0.000 0.000 0.289 78 L C -0.934 176.031 176.870 0.158 0.000 1.032 78 L CA -0.939 53.960 54.840 0.098 0.000 0.810 78 L CB 1.006 43.009 42.059 -0.093 0.000 1.205 78 L HN 0.284 nan 8.230 nan 0.000 0.422 79 L N 4.413 125.807 121.223 0.286 0.000 2.341 79 L HA 0.502 4.842 4.340 0.000 0.000 0.278 79 L C -0.600 176.394 176.870 0.206 0.000 1.005 79 L CA -0.356 54.608 54.840 0.205 0.000 0.818 79 L CB 1.821 44.032 42.059 0.253 0.000 1.259 79 L HN 0.355 nan 8.230 nan 0.000 0.418 80 L N 4.497 125.761 121.223 0.069 0.000 2.282 80 L HA 0.614 4.954 4.340 0.000 0.000 0.288 80 L C -1.183 175.645 176.870 -0.069 0.000 1.033 80 L CA 0.268 55.169 54.840 0.103 0.000 0.807 80 L CB 0.522 42.616 42.059 0.058 0.000 1.209 80 L HN 0.345 nan 8.230 nan 0.000 0.423 81 F N 3.768 123.711 119.950 -0.012 0.000 2.458 81 F HA 0.579 5.106 4.527 0.000 0.000 0.330 81 F C 0.170 175.949 175.800 -0.034 0.000 1.082 81 F CA -0.848 57.136 58.000 -0.027 0.000 0.995 81 F CB 1.627 40.593 39.000 -0.056 0.000 1.170 81 F HN 0.265 nan 8.300 nan 0.000 0.478 82 K N 1.707 122.201 120.400 0.157 0.000 2.535 82 K HA 0.266 4.587 4.320 0.000 0.000 0.253 82 K C -0.860 175.791 176.600 0.085 0.000 0.953 82 K CA -0.877 55.460 56.287 0.083 0.000 0.863 82 K CB 1.257 33.776 32.500 0.031 0.000 1.111 82 K HN 0.616 nan 8.250 nan 0.000 0.431 83 N N 2.047 120.785 118.700 0.064 0.000 2.707 83 N HA -0.256 4.485 4.740 0.000 0.000 0.253 83 N C 0.562 176.121 175.510 0.080 0.000 0.998 83 N CA 1.416 54.495 53.050 0.048 0.000 0.751 83 N CB -0.889 37.618 38.487 0.032 0.000 0.920 83 N HN 1.080 nan 8.380 nan 0.000 0.539 84 G N -1.863 107.019 108.800 0.136 0.000 2.157 84 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 84 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 84 G C -0.672 174.420 174.900 0.320 0.000 0.982 84 G CA 0.178 45.394 45.100 0.193 0.000 0.650 84 G HN 0.496 nan 8.290 nan 0.000 0.527 85 D N 0.265 120.814 120.400 0.249 0.000 2.505 85 D HA 0.461 5.101 4.640 0.000 0.000 0.249 85 D C 0.481 176.753 176.300 -0.047 0.000 1.082 85 D CA -0.418 53.663 54.000 0.135 0.000 0.839 85 D CB 2.301 43.145 40.800 0.073 0.000 1.317 85 D HN 0.061 nan 8.370 nan 0.000 0.497 86 V N 2.185 121.956 119.914 -0.238 0.000 2.493 86 V HA 0.102 4.222 4.120 0.000 0.000 0.292 86 V C 1.329 177.291 176.094 -0.220 0.000 1.016 86 V CA 0.419 62.431 62.300 -0.480 0.000 1.097 86 V CB 0.864 32.428 31.823 -0.431 0.000 0.947 86 V HN 0.768 nan 8.190 nan 0.000 0.479 87 A N 4.236 126.935 122.820 -0.202 0.000 1.997 87 A HA 0.719 5.039 4.320 0.000 0.000 0.212 87 A C 0.998 178.519 177.584 -0.106 0.000 1.178 87 A CA 0.873 52.839 52.037 -0.119 0.000 0.698 87 A CB 0.204 19.143 19.000 -0.102 0.000 0.842 87 A HN 1.277 nan 8.150 nan 0.000 0.458 88 A N -1.678 121.086 122.820 -0.094 0.000 2.589 88 A HA 0.623 4.943 4.320 0.000 0.000 0.296 88 A C -0.756 176.933 177.584 0.175 0.000 1.062 88 A CA -0.247 51.789 52.037 -0.003 0.000 0.686 88 A CB 0.772 19.639 19.000 -0.223 0.000 1.282 88 A HN 0.097 nan 8.150 nan 0.000 0.404 89 T N 1.318 116.019 114.554 0.246 0.000 2.861 89 T HA 0.673 5.023 4.350 0.000 0.000 0.287 89 T C -0.824 173.957 174.700 0.136 0.000 1.003 89 T CA -0.413 61.786 62.100 0.165 0.000 0.977 89 T CB 1.532 70.439 68.868 0.066 0.000 0.996 89 T HN 0.651 nan 8.240 nan 0.000 0.448 90 K N 2.388 122.752 120.400 -0.061 0.000 2.541 90 K HA 0.648 4.969 4.320 0.000 0.000 0.250 90 K C -1.604 174.913 176.600 -0.137 0.000 0.950 90 K CA -0.568 55.572 56.287 -0.245 0.000 0.805 90 K CB 1.300 33.318 32.500 -0.804 0.000 1.166 90 K HN 0.390 nan 8.250 nan 0.000 0.430 91 V N 3.594 123.458 119.914 -0.082 0.000 2.459 91 V HA 0.890 5.010 4.120 0.000 0.000 0.295 91 V C 0.441 176.510 176.094 -0.042 0.000 1.029 91 V CA 0.212 62.488 62.300 -0.039 0.000 0.874 91 V CB 0.814 32.629 31.823 -0.013 0.000 0.985 91 V HN 1.001 nan 8.190 nan 0.000 0.438 92 G N 3.625 112.410 108.800 -0.024 0.000 2.710 92 G HA2 0.320 4.280 3.960 0.000 0.000 0.668 92 G HA3 0.320 4.280 3.960 0.000 0.000 0.668 92 G C -0.179 174.697 174.900 -0.039 0.000 1.320 92 G CA -0.279 44.810 45.100 -0.018 0.000 0.860 92 G HN 1.547 nan 8.290 nan 0.000 0.538 93 A N -0.370 122.433 122.820 -0.027 0.000 2.351 93 A HA 0.899 5.220 4.320 0.000 0.000 0.257 93 A C 0.655 178.210 177.584 -0.048 0.000 1.087 93 A CA 0.785 52.799 52.037 -0.037 0.000 0.798 93 A CB 0.306 19.294 19.000 -0.020 0.000 1.033 93 A HN 2.292 nan 8.150 nan 0.000 0.488 94 L N -0.710 120.479 121.223 -0.057 0.000 2.600 94 L HA 0.824 5.164 4.340 0.000 0.000 0.257 94 L C -0.124 176.721 176.870 -0.041 0.000 1.048 94 L CA -0.734 54.074 54.840 -0.053 0.000 0.869 94 L CB 1.552 43.561 42.059 -0.082 0.000 1.482 94 L HN 0.740 nan 8.230 nan 0.000 0.408 95 S N -0.267 115.417 115.700 -0.026 0.000 2.681 95 S HA 0.307 4.777 4.470 0.000 0.000 0.270 95 S C 0.803 175.395 174.600 -0.012 0.000 1.209 95 S CA 0.148 58.339 58.200 -0.016 0.000 0.988 95 S CB 1.729 64.927 63.200 -0.004 0.000 1.006 95 S HN 0.911 nan 8.310 nan 0.000 0.558 96 K N 1.135 121.533 120.400 -0.004 0.000 2.000 96 K HA -0.098 4.222 4.320 0.000 0.000 0.218 96 K C 2.146 178.763 176.600 0.028 0.000 1.053 96 K CA 2.269 58.562 56.287 0.010 0.000 0.946 96 K CB -1.435 31.075 32.500 0.017 0.000 0.723 96 K HN 0.788 nan 8.250 nan 0.000 0.446 97 G N -0.095 108.723 108.800 0.031 0.000 2.442 97 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 97 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 97 G C 1.414 176.342 174.900 0.046 0.000 1.141 97 G CA 1.095 46.220 45.100 0.042 0.000 0.763 97 G HN 0.518 nan 8.290 nan 0.000 0.554 98 Q N -0.851 118.967 119.800 0.030 0.000 2.046 98 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 98 Q C 2.493 178.524 176.000 0.052 0.000 0.975 98 Q CA 0.988 56.811 55.803 0.033 0.000 0.836 98 Q CB -0.262 28.479 28.738 0.006 0.000 0.896 98 Q HN 0.405 nan 8.270 nan 0.000 0.428 99 L N 1.316 122.551 121.223 0.021 0.000 2.046 99 L HA -0.185 4.155 4.340 0.000 0.000 0.208 99 L C 1.889 178.806 176.870 0.079 0.000 1.077 99 L CA 1.837 56.691 54.840 0.023 0.000 0.747 99 L CB -0.371 41.666 42.059 -0.037 0.000 0.896 99 L HN 0.033 nan 8.230 nan 0.000 0.432 100 K N -0.531 119.911 120.400 0.071 0.000 2.001 100 K HA -0.266 4.054 4.320 0.000 0.000 0.214 100 K C 2.087 178.766 176.600 0.133 0.000 1.050 100 K CA 2.008 58.368 56.287 0.123 0.000 0.934 100 K CB -0.345 32.257 32.500 0.171 0.000 0.718 100 K HN 0.424 nan 8.250 nan 0.000 0.443 101 E N 0.062 120.333 120.200 0.117 0.000 2.086 101 E HA -0.247 4.103 4.350 0.000 0.000 0.200 101 E C 1.930 178.601 176.600 0.117 0.000 1.012 101 E CA 1.499 57.961 56.400 0.103 0.000 0.812 101 E CB -0.175 29.577 29.700 0.088 0.000 0.743 101 E HN 0.255 nan 8.360 nan 0.000 0.453 102 F N 1.006 120.950 119.950 -0.010 0.000 2.126 102 F HA -0.201 4.326 4.527 0.000 0.000 0.299 102 F C 1.939 177.718 175.800 -0.036 0.000 1.096 102 F CA 1.303 59.289 58.000 -0.023 0.000 1.255 102 F CB -0.099 38.881 39.000 -0.034 0.000 0.997 102 F HN -0.030 nan 8.300 nan 0.000 0.479 103 L N -0.233 121.002 121.223 0.020 0.000 2.023 103 L HA -0.173 4.167 4.340 0.000 0.000 0.205 103 L C 2.138 178.971 176.870 -0.061 0.000 1.073 103 L CA 1.407 56.173 54.840 -0.124 0.000 0.745 103 L CB -0.953 40.947 42.059 -0.265 0.000 0.900 103 L HN -0.027 nan 8.230 nan 0.000 0.435 104 D N 0.416 120.853 120.400 0.061 0.000 2.203 104 D HA -0.210 4.430 4.640 0.000 0.000 0.199 104 D C 1.994 178.294 176.300 -0.000 0.000 0.997 104 D CA 1.602 55.651 54.000 0.081 0.000 0.863 104 D CB -0.006 40.854 40.800 0.101 0.000 0.928 104 D HN 0.372 nan 8.370 nan 0.000 0.458 105 A N -0.258 122.529 122.820 -0.055 0.000 2.044 105 A HA 0.029 4.349 4.320 0.000 0.000 0.213 105 A C 1.803 179.305 177.584 -0.136 0.000 1.169 105 A CA 0.401 52.392 52.037 -0.077 0.000 0.724 105 A CB 0.160 19.121 19.000 -0.064 0.000 0.840 105 A HN 0.077 nan 8.150 nan 0.000 0.463 106 N N -0.278 118.282 118.700 -0.233 0.000 2.356 106 N HA 0.148 4.889 4.740 0.000 0.000 0.178 106 N C 1.430 176.842 175.510 -0.163 0.000 1.075 106 N CA 0.205 53.101 53.050 -0.256 0.000 0.889 106 N CB 0.147 38.348 38.487 -0.477 0.000 0.999 106 N HN 0.381 nan 8.380 nan 0.000 0.464 107 L N 1.184 122.340 121.223 -0.112 0.000 2.141 107 L HA -0.019 4.322 4.340 0.000 0.000 0.209 107 L C 0.929 177.781 176.870 -0.030 0.000 1.094 107 L CA 0.597 55.410 54.840 -0.045 0.000 0.763 107 L CB -0.386 41.683 42.059 0.017 0.000 0.908 107 L HN 0.101 nan 8.230 nan 0.000 0.437 108 A N 0.000 122.799 122.820 -0.035 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 108 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486