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 3njg_1_A DATA FIRST_RESID 5 DATA SEQUENCE QGLAQFIKVN VTLENGEPVF IYTDANGQVC QGDITVTQAG TITYLLNDQT DATA SEQUENCE LKGLKFVGVG FVTPFDGIID AVTISSDGML VQLVDLDKTP GTTAFQFVLS DATA SEQUENCE NTANTLLVLS PD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 5 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 5 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 6 G N 0.672 109.469 108.800 -0.006 0.000 3.175 6 G HA2 0.824 4.783 3.960 -0.002 0.000 0.255 6 G HA3 0.824 4.783 3.960 -0.002 0.000 0.255 6 G C -1.243 173.652 174.900 -0.009 0.000 1.352 6 G CA -0.647 44.446 45.100 -0.011 0.000 1.037 6 G HN 0.371 nan 8.290 nan 0.000 0.556 7 L N 0.082 121.294 121.223 -0.018 0.000 2.331 7 L HA 0.688 5.026 4.340 -0.002 0.000 0.275 7 L C 0.110 176.948 176.870 -0.053 0.000 1.022 7 L CA -1.030 53.800 54.840 -0.018 0.000 0.812 7 L CB 2.038 44.089 42.059 -0.015 0.000 1.257 7 L HN 0.582 nan 8.230 nan 0.000 0.435 8 A N 2.851 125.640 122.820 -0.051 0.000 2.291 8 A HA 0.598 4.917 4.320 -0.002 0.000 0.311 8 A C -0.731 176.723 177.584 -0.216 0.000 1.224 8 A CA -0.539 51.390 52.037 -0.180 0.000 0.821 8 A CB 0.849 19.769 19.000 -0.133 0.000 1.172 8 A HN 0.747 nan 8.150 nan 0.000 0.494 9 Q N 1.039 120.628 119.800 -0.352 0.000 2.274 9 Q HA 0.655 4.993 4.340 -0.002 0.000 0.260 9 Q C -1.719 173.971 176.000 -0.516 0.000 0.974 9 Q CA -0.224 55.429 55.803 -0.250 0.000 0.876 9 Q CB 2.204 30.849 28.738 -0.155 0.000 1.297 9 Q HN 0.651 nan 8.270 nan 0.000 0.446 10 F N 2.048 121.945 119.950 -0.089 0.000 2.499 10 F HA 0.465 4.991 4.527 -0.002 0.000 0.333 10 F C -0.446 175.314 175.800 -0.065 0.000 1.138 10 F CA -0.782 57.166 58.000 -0.087 0.000 0.945 10 F CB 1.284 40.265 39.000 -0.032 0.000 1.181 10 F HN 0.277 nan 8.300 nan 0.000 0.435 11 I N 3.150 123.741 120.570 0.034 0.000 2.509 11 I HA 0.319 4.488 4.170 -0.002 0.000 0.293 11 I C -0.378 175.894 176.117 0.259 0.000 1.020 11 I CA -0.920 60.463 61.300 0.138 0.000 1.088 11 I CB 2.124 40.204 38.000 0.133 0.000 1.267 11 I HN 0.528 nan 8.210 nan 0.000 0.430 12 K N 4.831 125.389 120.400 0.263 0.000 2.183 12 K HA 0.505 4.824 4.320 -0.002 0.000 0.274 12 K C -1.041 175.734 176.600 0.292 0.000 1.009 12 K CA -0.447 55.986 56.287 0.242 0.000 0.888 12 K CB 1.394 33.982 32.500 0.146 0.000 1.078 12 K HN 0.370 nan 8.250 nan 0.000 0.459 13 V N 5.780 125.850 119.914 0.260 0.000 2.288 13 V HA 0.128 4.247 4.120 -0.002 0.000 0.266 13 V C -0.220 175.849 176.094 -0.042 0.000 1.048 13 V CA -0.852 61.551 62.300 0.171 0.000 0.842 13 V CB 0.400 32.324 31.823 0.169 0.000 1.064 13 V HN 0.744 nan 8.190 nan 0.000 0.472 14 N N 3.683 122.318 118.700 -0.108 0.000 2.444 14 N HA 0.402 5.141 4.740 -0.002 0.000 0.271 14 N C -0.748 174.576 175.510 -0.310 0.000 1.069 14 N CA -0.204 52.745 53.050 -0.168 0.000 0.965 14 N CB 2.475 40.892 38.487 -0.118 0.000 1.092 14 N HN 0.361 nan 8.380 nan 0.000 0.476 15 V N 1.620 121.320 119.914 -0.358 0.000 2.444 15 V HA 0.385 4.504 4.120 -0.002 0.000 0.294 15 V C 0.503 176.403 176.094 -0.324 0.000 1.022 15 V CA -0.740 61.252 62.300 -0.512 0.000 0.850 15 V CB 1.353 32.750 31.823 -0.711 0.000 0.992 15 V HN 0.758 nan 8.190 nan 0.000 0.426 16 T N 2.536 116.925 114.554 -0.275 0.000 2.940 16 T HA 0.782 5.131 4.350 -0.002 0.000 0.288 16 T C -0.647 173.959 174.700 -0.155 0.000 1.045 16 T CA -0.844 61.150 62.100 -0.176 0.000 1.018 16 T CB 1.858 70.650 68.868 -0.127 0.000 1.151 16 T HN 0.340 nan 8.240 nan 0.000 0.529 17 L N 1.436 122.595 121.223 -0.107 0.000 2.307 17 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 17 L C -0.351 176.486 176.870 -0.055 0.000 1.023 17 L CA -0.677 54.116 54.840 -0.078 0.000 0.810 17 L CB 1.462 43.483 42.059 -0.064 0.000 1.231 17 L HN 0.730 nan 8.230 nan 0.000 0.423 18 E N 3.914 124.089 120.200 -0.040 0.000 2.246 18 E HA 0.224 4.572 4.350 -0.002 0.000 0.266 18 E C -0.676 175.914 176.600 -0.017 0.000 0.880 18 E CA -0.622 55.761 56.400 -0.027 0.000 0.762 18 E CB 1.826 31.512 29.700 -0.023 0.000 1.180 18 E HN 0.472 nan 8.360 nan 0.000 0.416 19 N N 1.746 120.437 118.700 -0.015 0.000 2.716 19 N HA -0.246 4.493 4.740 -0.002 0.000 0.250 19 N C 0.809 176.314 175.510 -0.009 0.000 1.033 19 N CA 1.374 54.418 53.050 -0.010 0.000 0.727 19 N CB -1.072 37.412 38.487 -0.005 0.000 0.950 19 N HN 0.996 nan 8.380 nan 0.000 0.541 20 G N -1.553 107.238 108.800 -0.015 0.000 2.189 20 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.267 20 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.267 20 G C -0.181 174.712 174.900 -0.012 0.000 0.975 20 G CA 0.904 45.996 45.100 -0.014 0.000 0.644 20 G HN 0.493 nan 8.290 nan 0.000 0.537 21 E N 0.263 120.457 120.200 -0.011 0.000 2.312 21 E HA 0.504 4.852 4.350 -0.002 0.000 0.267 21 E C -2.685 173.908 176.600 -0.012 0.000 0.894 21 E CA -2.024 54.375 56.400 -0.001 0.000 0.773 21 E CB 2.328 32.038 29.700 0.016 0.000 1.241 21 E HN 0.115 nan 8.360 nan 0.000 0.432 22 P HA 0.170 nan 4.420 nan 0.000 0.275 22 P C -0.468 176.826 177.300 -0.010 0.000 1.228 22 P CA -0.303 62.760 63.100 -0.061 0.000 0.786 22 P CB 0.725 32.388 31.700 -0.061 0.000 0.927 23 V N 3.779 123.624 119.914 -0.116 0.000 2.531 23 V HA 0.355 4.473 4.120 -0.002 0.000 0.301 23 V C -0.331 175.657 176.094 -0.176 0.000 1.034 23 V CA -0.419 61.862 62.300 -0.033 0.000 0.865 23 V CB 1.226 33.024 31.823 -0.043 0.000 0.995 23 V HN 0.344 nan 8.190 nan 0.000 0.424 24 F N 5.129 124.988 119.950 -0.151 0.000 2.405 24 F HA 0.629 5.155 4.527 -0.002 0.000 0.355 24 F C 0.199 175.729 175.800 -0.450 0.000 1.121 24 F CA -0.316 57.498 58.000 -0.309 0.000 1.112 24 F CB 1.217 40.046 39.000 -0.285 0.000 1.126 24 F HN 0.249 nan 8.300 nan 0.000 0.481 25 I N 4.545 124.896 120.570 -0.365 0.000 2.439 25 I HA 0.251 4.420 4.170 -0.002 0.000 0.285 25 I C -1.124 174.796 176.117 -0.328 0.000 1.021 25 I CA -0.863 60.267 61.300 -0.283 0.000 1.091 25 I CB 1.206 39.132 38.000 -0.125 0.000 1.242 25 I HN 0.390 nan 8.210 nan 0.000 0.439 26 Y N 3.956 124.336 120.300 0.133 0.000 2.304 26 Y HA 0.479 5.027 4.550 -0.002 0.000 0.328 26 Y C 0.946 176.915 175.900 0.116 0.000 1.123 26 Y CA -0.745 57.448 58.100 0.154 0.000 1.218 26 Y CB 1.274 39.853 38.460 0.198 0.000 1.207 26 Y HN 0.487 nan 8.280 nan 0.000 0.495 27 T N -0.789 113.916 114.554 0.251 0.000 2.908 27 T HA 0.584 4.933 4.350 -0.002 0.000 0.290 27 T C -0.705 174.097 174.700 0.171 0.000 1.034 27 T CA -1.075 61.126 62.100 0.168 0.000 1.010 27 T CB 1.916 70.845 68.868 0.102 0.000 1.068 27 T HN 0.538 nan 8.240 nan 0.000 0.481 28 D N 1.026 121.504 120.400 0.130 0.000 2.549 28 D HA 0.545 5.184 4.640 -0.002 0.000 0.270 28 D C 1.456 177.812 176.300 0.094 0.000 1.181 28 D CA -0.699 53.371 54.000 0.116 0.000 1.070 28 D CB 0.375 41.233 40.800 0.097 0.000 1.154 28 D HN 0.624 nan 8.370 nan 0.000 0.602 29 A N -0.557 122.316 122.820 0.089 0.000 2.121 29 A HA -0.140 4.178 4.320 -0.002 0.000 0.218 29 A C 1.449 179.057 177.584 0.040 0.000 1.154 29 A CA 0.944 53.020 52.037 0.065 0.000 0.679 29 A CB -1.102 17.941 19.000 0.072 0.000 0.795 29 A HN 0.650 nan 8.150 nan 0.000 0.458 30 N N -1.023 117.704 118.700 0.044 0.000 2.398 30 N HA 0.243 4.982 4.740 -0.002 0.000 0.188 30 N C 0.967 176.496 175.510 0.032 0.000 1.122 30 N CA 0.327 53.397 53.050 0.033 0.000 0.866 30 N CB 0.150 38.657 38.487 0.034 0.000 0.970 30 N HN 0.561 nan 8.380 nan 0.000 0.462 31 G N 1.122 109.946 108.800 0.041 0.000 2.143 31 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.249 31 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.249 31 G C -0.154 174.772 174.900 0.043 0.000 0.981 31 G CA -0.111 45.012 45.100 0.038 0.000 0.665 31 G HN 0.345 nan 8.290 nan 0.000 0.528 32 Q N -0.245 119.586 119.800 0.052 0.000 2.235 32 Q HA 0.554 4.892 4.340 -0.002 0.000 0.250 32 Q C 0.610 176.654 176.000 0.073 0.000 0.909 32 Q CA -0.764 55.071 55.803 0.054 0.000 0.910 32 Q CB 2.234 31.003 28.738 0.052 0.000 1.223 32 Q HN 0.169 nan 8.270 nan 0.000 0.432 33 V N 2.384 122.339 119.914 0.068 0.000 2.740 33 V HA 0.081 4.199 4.120 -0.002 0.000 0.303 33 V C 0.506 176.664 176.094 0.106 0.000 1.054 33 V CA -0.137 62.216 62.300 0.088 0.000 1.106 33 V CB -0.099 31.762 31.823 0.064 0.000 0.957 33 V HN 1.028 nan 8.190 nan 0.000 0.486 34 C N 3.687 123.080 119.300 0.155 0.000 3.335 34 C HA 0.509 4.968 4.460 -0.002 0.000 0.356 34 C C 0.649 175.768 174.990 0.215 0.000 1.570 34 C CA -0.701 58.407 59.018 0.150 0.000 1.271 34 C CB 1.842 29.661 27.740 0.133 0.000 1.873 34 C HN 0.608 nan 8.230 nan 0.000 0.439 35 Q N 0.375 120.268 119.800 0.154 0.000 2.425 35 Q HA 0.237 4.576 4.340 -0.002 0.000 0.204 35 Q C 1.657 177.633 176.000 -0.041 0.000 0.933 35 Q CA 1.274 57.164 55.803 0.146 0.000 0.939 35 Q CB 0.124 28.890 28.738 0.047 0.000 1.044 35 Q HN 1.754 nan 8.270 nan 0.000 0.513 36 G N 1.546 110.319 108.800 -0.044 0.000 2.162 36 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.260 36 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.260 36 G C -0.332 174.534 174.900 -0.057 0.000 0.976 36 G CA 0.243 45.226 45.100 -0.195 0.000 0.655 36 G HN 0.305 nan 8.290 nan 0.000 0.533 37 D N 0.407 120.775 120.400 -0.054 0.000 2.372 37 D HA 0.529 5.168 4.640 -0.002 0.000 0.243 37 D C 0.742 177.066 176.300 0.039 0.000 1.121 37 D CA 0.284 54.273 54.000 -0.018 0.000 0.898 37 D CB 0.959 41.739 40.800 -0.034 0.000 1.202 37 D HN 0.139 nan 8.370 nan 0.000 0.428 38 I N 1.273 121.878 120.570 0.059 0.000 2.533 38 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 38 I C 0.101 176.240 176.117 0.037 0.000 1.056 38 I CA -0.465 60.864 61.300 0.048 0.000 1.057 38 I CB 1.852 39.883 38.000 0.052 0.000 1.240 38 I HN 0.078 nan 8.210 nan 0.000 0.423 39 T N 5.371 119.938 114.554 0.022 0.000 2.767 39 T HA 0.503 4.852 4.350 -0.002 0.000 0.288 39 T C -0.025 174.681 174.700 0.011 0.000 0.963 39 T CA -0.331 61.779 62.100 0.017 0.000 1.019 39 T CB 1.458 70.334 68.868 0.013 0.000 0.923 39 T HN 0.237 nan 8.240 nan 0.000 0.468 40 V N 4.362 124.282 119.914 0.011 0.000 2.370 40 V HA 0.357 4.476 4.120 -0.002 0.000 0.283 40 V C 1.299 177.394 176.094 0.001 0.000 1.023 40 V CA -0.545 61.756 62.300 0.002 0.000 0.857 40 V CB 1.253 33.077 31.823 0.002 0.000 0.985 40 V HN 1.125 nan 8.190 nan 0.000 0.443 41 T N 0.656 115.209 114.554 -0.001 0.000 3.010 41 T HA 0.284 4.632 4.350 -0.002 0.000 0.257 41 T C 0.259 174.958 174.700 -0.003 0.000 1.020 41 T CA 0.022 62.122 62.100 -0.000 0.000 0.938 41 T CB 0.148 69.017 68.868 0.002 0.000 1.049 41 T HN 0.753 nan 8.240 nan 0.000 0.522 42 Q N -0.064 119.732 119.800 -0.006 0.000 2.685 42 Q HA 0.726 5.064 4.340 -0.002 0.000 0.301 42 Q C -1.310 174.682 176.000 -0.014 0.000 0.924 42 Q CA -1.439 54.359 55.803 -0.008 0.000 0.755 42 Q CB 1.078 29.812 28.738 -0.006 0.000 1.470 42 Q HN 0.113 nan 8.270 nan 0.000 0.434 43 A N -0.006 122.805 122.820 -0.015 0.000 2.540 43 A HA 0.575 4.894 4.320 -0.002 0.000 0.239 43 A C 0.505 178.073 177.584 -0.027 0.000 1.061 43 A CA 1.216 53.241 52.037 -0.020 0.000 0.758 43 A CB -0.501 18.488 19.000 -0.018 0.000 0.991 43 A HN 1.125 nan 8.150 nan 0.000 0.502 44 G N 0.046 108.824 108.800 -0.037 0.000 2.364 44 G HA2 0.630 4.589 3.960 -0.002 0.000 0.286 44 G HA3 0.630 4.589 3.960 -0.002 0.000 0.286 44 G C -0.534 174.323 174.900 -0.072 0.000 1.241 44 G CA 0.279 45.348 45.100 -0.051 0.000 0.887 44 G HN 1.699 nan 8.290 nan 0.000 0.484 45 T N -1.979 112.510 114.554 -0.109 0.000 2.907 45 T HA 0.741 5.090 4.350 -0.002 0.000 0.292 45 T C -1.192 173.373 174.700 -0.224 0.000 1.043 45 T CA -0.627 61.385 62.100 -0.148 0.000 1.003 45 T CB 1.975 70.748 68.868 -0.159 0.000 1.084 45 T HN 0.654 nan 8.240 nan 0.000 0.483 46 I N 1.585 122.017 120.570 -0.231 0.000 2.436 46 I HA 0.456 4.624 4.170 -0.002 0.000 0.289 46 I C 0.014 175.889 176.117 -0.403 0.000 1.010 46 I CA -0.455 60.638 61.300 -0.345 0.000 1.098 46 I CB 2.307 40.157 38.000 -0.251 0.000 1.266 46 I HN 0.730 nan 8.210 nan 0.000 0.434 47 T N 5.498 119.716 114.554 -0.560 0.000 2.770 47 T HA 0.501 4.850 4.350 -0.002 0.000 0.283 47 T C -0.925 173.593 174.700 -0.303 0.000 0.988 47 T CA -0.367 61.522 62.100 -0.351 0.000 0.957 47 T CB 0.234 68.880 68.868 -0.371 0.000 0.930 47 T HN 0.143 nan 8.240 nan 0.000 0.443 48 Y N 2.722 123.072 120.300 0.082 0.000 2.342 48 Y HA 0.542 5.090 4.550 -0.002 0.000 0.338 48 Y C -0.106 175.948 175.900 0.257 0.000 0.965 48 Y CA -1.254 56.946 58.100 0.166 0.000 1.159 48 Y CB 0.990 39.534 38.460 0.140 0.000 1.157 48 Y HN 0.429 nan 8.280 nan 0.000 0.486 49 L N 5.279 126.740 121.223 0.396 0.000 2.282 49 L HA 0.492 4.831 4.340 -0.002 0.000 0.288 49 L C -1.083 175.946 176.870 0.266 0.000 1.033 49 L CA -0.809 54.228 54.840 0.328 0.000 0.807 49 L CB 0.766 42.956 42.059 0.218 0.000 1.209 49 L HN 0.584 nan 8.230 nan 0.000 0.423 50 L N 5.509 126.829 121.223 0.163 0.000 2.360 50 L HA 0.357 4.696 4.340 -0.002 0.000 0.276 50 L C -0.461 176.347 176.870 -0.103 0.000 1.121 50 L CA 0.442 55.193 54.840 -0.150 0.000 0.845 50 L CB 0.307 42.023 42.059 -0.572 0.000 1.143 50 L HN 0.811 nan 8.230 nan 0.000 0.452 51 N N 2.936 121.569 118.700 -0.112 0.000 2.706 51 N HA 0.170 4.909 4.740 -0.002 0.000 0.240 51 N C -1.394 174.020 175.510 -0.160 0.000 1.039 51 N CA -0.513 52.475 53.050 -0.104 0.000 0.888 51 N CB 0.447 38.898 38.487 -0.060 0.000 1.128 51 N HN 0.535 nan 8.380 nan 0.000 0.512 52 D N 1.835 122.132 120.400 -0.172 0.000 2.339 52 D HA 0.146 4.785 4.640 -0.002 0.000 0.241 52 D C -0.137 176.077 176.300 -0.142 0.000 1.183 52 D CA 0.243 54.129 54.000 -0.190 0.000 0.859 52 D CB 0.809 41.498 40.800 -0.185 0.000 1.067 52 D HN 0.497 nan 8.370 nan 0.000 0.484 53 Q N 1.900 121.610 119.800 -0.149 0.000 2.175 53 Q HA 0.079 4.417 4.340 -0.002 0.000 0.225 53 Q C 1.061 176.995 176.000 -0.111 0.000 0.837 53 Q CA -0.019 55.715 55.803 -0.114 0.000 1.032 53 Q CB 0.736 29.411 28.738 -0.105 0.000 1.137 53 Q HN 0.599 nan 8.270 nan 0.000 0.483 54 T N -2.574 111.905 114.554 -0.125 0.000 3.057 54 T HA 0.114 4.462 4.350 -0.002 0.000 0.254 54 T C 1.141 175.794 174.700 -0.079 0.000 1.094 54 T CA -0.055 61.980 62.100 -0.109 0.000 1.088 54 T CB -0.008 68.784 68.868 -0.127 0.000 0.934 54 T HN 0.373 nan 8.240 nan 0.000 0.497 55 L N -0.972 120.208 121.223 -0.073 0.000 4.625 55 L HA -0.189 4.150 4.340 -0.002 0.000 0.428 55 L C 0.650 177.489 176.870 -0.051 0.000 1.129 55 L CA 0.910 55.717 54.840 -0.056 0.000 0.978 55 L CB -1.400 40.633 42.059 -0.045 0.000 2.043 55 L HN 0.297 nan 8.230 nan 0.000 0.847 56 K N 0.703 121.066 120.400 -0.061 0.000 2.397 56 K HA 0.321 4.640 4.320 -0.002 0.000 0.202 56 K C 1.320 177.892 176.600 -0.047 0.000 1.022 56 K CA 0.777 57.035 56.287 -0.049 0.000 1.141 56 K CB 0.751 33.222 32.500 -0.049 0.000 0.857 56 K HN 0.449 nan 8.250 nan 0.000 0.514 57 G N 2.328 111.095 108.800 -0.055 0.000 2.295 57 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.287 57 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.287 57 G C 0.059 174.925 174.900 -0.057 0.000 1.055 57 G CA -0.023 45.047 45.100 -0.050 0.000 0.922 57 G HN 0.264 nan 8.290 nan 0.000 0.503 58 L N -0.822 120.349 121.223 -0.088 0.000 2.456 58 L HA 0.430 4.769 4.340 -0.002 0.000 0.272 58 L C 0.843 177.635 176.870 -0.129 0.000 1.189 58 L CA 0.458 55.235 54.840 -0.105 0.000 0.846 58 L CB 0.607 42.570 42.059 -0.161 0.000 1.111 58 L HN 0.191 nan 8.230 nan 0.000 0.475 59 K N 2.732 123.076 120.400 -0.094 0.000 2.501 59 K HA 0.425 4.744 4.320 -0.002 0.000 0.252 59 K C -1.231 175.372 176.600 0.006 0.000 0.934 59 K CA -0.827 55.412 56.287 -0.080 0.000 0.797 59 K CB 2.094 34.595 32.500 0.000 0.000 1.270 59 K HN 0.072 nan 8.250 nan 0.000 0.431 60 F N 1.765 121.757 119.950 0.070 0.000 2.572 60 F HA -0.059 4.467 4.527 -0.002 0.000 0.370 60 F C 1.644 177.498 175.800 0.091 0.000 1.103 60 F CA -0.203 57.858 58.000 0.103 0.000 1.286 60 F CB 0.569 39.640 39.000 0.118 0.000 1.105 60 F HN 0.369 nan 8.300 nan 0.000 0.583 61 V N 0.193 120.293 119.914 0.310 0.000 3.621 61 V HA 0.746 4.864 4.120 -0.002 0.000 0.263 61 V C 0.746 176.930 176.094 0.151 0.000 1.272 61 V CA 0.793 63.206 62.300 0.189 0.000 1.080 61 V CB 0.000 31.904 31.823 0.135 0.000 0.816 61 V HN 0.966 nan 8.190 nan 0.000 0.451 62 G N -0.494 108.401 108.800 0.159 0.000 2.336 62 G HA2 0.465 4.424 3.960 -0.002 0.000 0.286 62 G HA3 0.465 4.424 3.960 -0.002 0.000 0.286 62 G C -1.834 173.092 174.900 0.042 0.000 1.269 62 G CA 0.122 45.268 45.100 0.077 0.000 0.873 62 G HN 0.531 nan 8.290 nan 0.000 0.494 63 V N 0.524 120.429 119.914 -0.015 0.000 2.525 63 V HA 0.753 4.872 4.120 -0.002 0.000 0.299 63 V C 0.642 176.713 176.094 -0.038 0.000 1.034 63 V CA 0.078 62.290 62.300 -0.146 0.000 0.863 63 V CB 1.358 32.978 31.823 -0.338 0.000 0.999 63 V HN 1.405 nan 8.190 nan 0.000 0.423 64 G N 3.171 111.881 108.800 -0.150 0.000 2.371 64 G HA2 0.752 4.710 3.960 -0.002 0.000 0.326 64 G HA3 0.752 4.710 3.960 -0.002 0.000 0.326 64 G C -1.350 173.415 174.900 -0.224 0.000 1.127 64 G CA -0.343 44.731 45.100 -0.043 0.000 0.885 64 G HN 0.430 nan 8.290 nan 0.000 0.477 65 F N 1.084 120.973 119.950 -0.102 0.000 2.547 65 F HA 0.267 4.793 4.527 -0.002 0.000 0.316 65 F C 0.930 176.657 175.800 -0.122 0.000 1.121 65 F CA -0.874 57.066 58.000 -0.101 0.000 0.911 65 F CB 2.614 41.528 39.000 -0.144 0.000 1.179 65 F HN 0.247 nan 8.300 nan 0.000 0.443 66 V N 0.556 120.498 119.914 0.047 0.000 2.667 66 V HA -0.115 4.004 4.120 -0.002 0.000 0.252 66 V C 1.140 177.229 176.094 -0.009 0.000 1.065 66 V CA 1.832 64.133 62.300 0.003 0.000 1.083 66 V CB -0.557 31.255 31.823 -0.018 0.000 0.692 66 V HN 0.850 nan 8.190 nan 0.000 0.468 67 T N -2.185 112.380 114.554 0.019 0.000 3.427 67 T HA 0.307 4.655 4.350 -0.002 0.000 0.306 67 T C -1.477 173.137 174.700 -0.143 0.000 1.733 67 T CA -1.402 60.677 62.100 -0.036 0.000 1.599 67 T CB 1.076 69.952 68.868 0.014 0.000 0.964 67 T HN 0.258 nan 8.240 nan 0.000 0.701 68 P HA 0.058 nan 4.420 nan 0.000 0.230 68 P C 0.184 177.053 177.300 -0.718 0.000 1.158 68 P CA 0.357 63.047 63.100 -0.683 0.000 0.769 68 P CB -0.184 30.977 31.700 -0.897 0.000 0.807 69 F N 0.682 120.579 119.950 -0.088 0.000 2.684 69 F HA 0.133 4.660 4.527 -0.001 0.000 0.298 69 F C 1.265 177.024 175.800 -0.068 0.000 1.120 69 F CA -0.720 57.231 58.000 -0.083 0.000 1.332 69 F CB -0.703 38.265 39.000 -0.054 0.000 0.986 69 F HN -0.081 nan 8.300 nan 0.000 0.524 70 D N -0.978 119.428 120.400 0.011 0.000 2.355 70 D HA 0.101 4.740 4.640 -0.002 0.000 0.218 70 D C 2.021 178.322 176.300 0.001 0.000 1.004 70 D CA 0.832 54.843 54.000 0.018 0.000 0.880 70 D CB -0.245 40.563 40.800 0.013 0.000 0.911 70 D HN 0.280 nan 8.370 nan 0.000 0.528 71 G N 0.438 109.223 108.800 -0.025 0.000 2.168 71 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.263 71 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.263 71 G C 0.952 175.828 174.900 -0.041 0.000 0.977 71 G CA 0.495 45.576 45.100 -0.032 0.000 0.659 71 G HN 0.340 nan 8.290 nan 0.000 0.533 72 I N 0.156 120.701 120.570 -0.041 0.000 2.233 72 I HA 0.092 4.260 4.170 -0.002 0.000 0.243 72 I C 1.447 177.542 176.117 -0.037 0.000 1.093 72 I CA 0.916 62.207 61.300 -0.015 0.000 1.380 72 I CB -0.685 37.334 38.000 0.032 0.000 1.067 72 I HN 0.104 nan 8.210 nan 0.000 0.413 73 I N 1.383 121.894 120.570 -0.099 0.000 2.336 73 I HA 0.125 4.294 4.170 -0.002 0.000 0.292 73 I C 0.873 176.885 176.117 -0.176 0.000 0.991 73 I CA -0.153 61.065 61.300 -0.137 0.000 1.227 73 I CB 1.152 39.042 38.000 -0.184 0.000 1.366 73 I HN 0.041 nan 8.210 nan 0.000 0.466 74 D N 4.253 124.582 120.400 -0.118 0.000 2.162 74 D HA 0.236 4.875 4.640 -0.002 0.000 0.203 74 D C 0.517 176.750 176.300 -0.112 0.000 0.967 74 D CA 0.942 54.883 54.000 -0.099 0.000 0.840 74 D CB 0.440 41.201 40.800 -0.065 0.000 0.972 74 D HN 0.670 nan 8.370 nan 0.000 0.482 75 A N -0.588 122.162 122.820 -0.117 0.000 2.608 75 A HA 0.575 4.893 4.320 -0.002 0.000 0.292 75 A C -1.732 175.794 177.584 -0.096 0.000 1.066 75 A CA -0.694 51.282 52.037 -0.101 0.000 0.676 75 A CB 1.184 20.146 19.000 -0.064 0.000 1.277 75 A HN -0.097 nan 8.150 nan 0.000 0.413 76 V N 1.324 121.192 119.914 -0.078 0.000 2.604 76 V HA 0.803 4.921 4.120 -0.002 0.000 0.305 76 V C 0.229 176.305 176.094 -0.031 0.000 1.043 76 V CA 0.066 62.332 62.300 -0.056 0.000 0.888 76 V CB 1.810 33.604 31.823 -0.048 0.000 0.995 76 V HN 1.325 nan 8.190 nan 0.000 0.429 77 T N 2.404 116.946 114.554 -0.020 0.000 2.908 77 T HA 0.854 5.203 4.350 -0.002 0.000 0.290 77 T C -0.832 173.878 174.700 0.017 0.000 1.034 77 T CA -0.658 61.442 62.100 0.001 0.000 1.010 77 T CB 2.176 71.045 68.868 0.003 0.000 1.068 77 T HN 0.624 nan 8.240 nan 0.000 0.481 78 I N 1.817 122.410 120.570 0.039 0.000 2.686 78 I HA 0.538 4.707 4.170 -0.002 0.000 0.295 78 I C -0.019 176.148 176.117 0.084 0.000 1.114 78 I CA -0.681 60.661 61.300 0.071 0.000 1.038 78 I CB 2.287 40.336 38.000 0.082 0.000 1.238 78 I HN 1.049 nan 8.210 nan 0.000 0.420 79 S N 3.482 119.250 115.700 0.113 0.000 2.603 79 S HA 0.162 4.630 4.470 -0.002 0.000 0.268 79 S C 1.152 175.807 174.600 0.092 0.000 1.317 79 S CA 0.029 58.288 58.200 0.098 0.000 1.012 79 S CB 1.518 64.784 63.200 0.110 0.000 0.926 79 S HN 0.781 nan 8.310 nan 0.000 0.539 80 S N 0.193 115.935 115.700 0.070 0.000 2.447 80 S HA -0.144 4.324 4.470 -0.002 0.000 0.233 80 S C 0.955 175.591 174.600 0.060 0.000 1.006 80 S CA 0.918 59.154 58.200 0.059 0.000 0.957 80 S CB -0.759 62.468 63.200 0.045 0.000 0.773 80 S HN 0.905 nan 8.310 nan 0.000 0.507 81 D N 0.300 120.738 120.400 0.064 0.000 2.328 81 D HA 0.245 4.883 4.640 -0.002 0.000 0.221 81 D C 1.363 177.700 176.300 0.062 0.000 1.072 81 D CA 0.413 54.444 54.000 0.052 0.000 0.850 81 D CB -0.803 40.022 40.800 0.041 0.000 0.922 81 D HN 0.507 nan 8.370 nan 0.000 0.516 82 G N 0.821 109.684 108.800 0.104 0.000 2.187 82 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.261 82 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.261 82 G C 0.927 175.920 174.900 0.155 0.000 1.000 82 G CA 0.782 45.974 45.100 0.153 0.000 0.718 82 G HN 0.303 nan 8.290 nan 0.000 0.519 83 M N -1.063 118.623 119.600 0.144 0.000 2.509 83 M HA 0.421 4.900 4.480 -0.002 0.000 0.250 83 M C 0.872 177.362 176.300 0.316 0.000 1.132 83 M CA 0.813 56.180 55.300 0.111 0.000 1.080 83 M CB -0.136 32.500 32.600 0.060 0.000 1.408 83 M HN 0.271 nan 8.290 nan 0.000 0.484 84 L N 0.243 121.706 121.223 0.401 0.000 2.431 84 L HA 0.582 4.920 4.340 -0.002 0.000 0.266 84 L C -0.656 176.372 176.870 0.264 0.000 0.978 84 L CA -0.938 54.127 54.840 0.375 0.000 0.822 84 L CB 2.515 44.707 42.059 0.221 0.000 1.310 84 L HN -0.150 nan 8.230 nan 0.000 0.409 85 V N -0.178 119.772 119.914 0.061 0.000 2.680 85 V HA 0.684 4.803 4.120 -0.002 0.000 0.309 85 V C -0.866 175.255 176.094 0.045 0.000 1.052 85 V CA -0.532 61.733 62.300 -0.057 0.000 0.908 85 V CB 1.858 33.488 31.823 -0.322 0.000 1.001 85 V HN 0.839 nan 8.190 nan 0.000 0.431 86 Q N 3.488 123.299 119.800 0.018 0.000 2.375 86 Q HA 0.697 5.036 4.340 -0.002 0.000 0.271 86 Q C -1.498 174.485 176.000 -0.029 0.000 1.074 86 Q CA -0.754 55.044 55.803 -0.009 0.000 0.808 86 Q CB 3.135 31.855 28.738 -0.031 0.000 1.327 86 Q HN 0.770 nan 8.270 nan 0.000 0.441 87 L N 1.800 122.996 121.223 -0.045 0.000 2.307 87 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 87 L C -0.502 176.324 176.870 -0.073 0.000 1.023 87 L CA -1.140 53.662 54.840 -0.063 0.000 0.810 87 L CB 1.625 43.647 42.059 -0.061 0.000 1.231 87 L HN 0.296 nan 8.230 nan 0.000 0.423 88 V N 1.807 121.679 119.914 -0.070 0.000 2.407 88 V HA 0.293 4.411 4.120 -0.002 0.000 0.278 88 V C -0.468 175.589 176.094 -0.062 0.000 1.037 88 V CA -0.278 61.984 62.300 -0.064 0.000 0.900 88 V CB 1.613 33.403 31.823 -0.055 0.000 0.983 88 V HN 0.652 nan 8.190 nan 0.000 0.459 89 D N 4.294 124.662 120.400 -0.053 0.000 2.473 89 D HA 0.345 4.983 4.640 -0.002 0.000 0.253 89 D C 0.376 176.655 176.300 -0.035 0.000 1.233 89 D CA -0.379 53.596 54.000 -0.041 0.000 0.908 89 D CB 1.793 42.575 40.800 -0.030 0.000 1.170 89 D HN 0.385 nan 8.370 nan 0.000 0.558 90 L N 2.214 123.418 121.223 -0.032 0.000 2.591 90 L HA 0.107 4.445 4.340 -0.002 0.000 0.228 90 L C 0.634 177.493 176.870 -0.019 0.000 1.133 90 L CA 0.008 54.832 54.840 -0.025 0.000 0.880 90 L CB -0.228 41.816 42.059 -0.025 0.000 1.033 90 L HN 0.460 nan 8.230 nan 0.000 0.450 91 D N 0.977 121.366 120.400 -0.017 0.000 2.689 91 D HA -0.219 4.420 4.640 -0.002 0.000 0.237 91 D C 1.022 177.316 176.300 -0.009 0.000 1.148 91 D CA 0.935 54.929 54.000 -0.011 0.000 0.656 91 D CB -0.369 40.426 40.800 -0.009 0.000 1.050 91 D HN 0.331 nan 8.370 nan 0.000 0.426 92 K N -1.292 119.102 120.400 -0.011 0.000 2.214 92 K HA 0.096 4.415 4.320 -0.002 0.000 0.201 92 K C 0.509 177.106 176.600 -0.006 0.000 1.049 92 K CA 0.643 56.925 56.287 -0.009 0.000 0.978 92 K CB 0.395 32.888 32.500 -0.011 0.000 0.842 92 K HN 0.120 nan 8.250 nan 0.000 0.474 93 T N 4.611 119.161 114.554 -0.006 0.000 2.729 93 T HA 0.203 4.552 4.350 -0.002 0.000 0.296 93 T C -2.366 172.334 174.700 0.001 0.000 0.928 93 T CA -1.367 60.731 62.100 -0.003 0.000 1.045 93 T CB 1.307 70.173 68.868 -0.003 0.000 0.902 93 T HN 0.055 nan 8.240 nan 0.000 0.500 94 P HA 0.627 nan 4.420 nan 0.000 0.276 94 P C 0.313 177.618 177.300 0.008 0.000 1.244 94 P CA 0.001 63.104 63.100 0.005 0.000 0.801 94 P CB 0.965 32.667 31.700 0.004 0.000 1.006 95 G N -0.027 108.780 108.800 0.011 0.000 2.315 95 G HA2 0.207 4.165 3.960 -0.002 0.000 0.296 95 G HA3 0.207 4.165 3.960 -0.002 0.000 0.296 95 G C -1.506 173.406 174.900 0.020 0.000 1.289 95 G CA -0.680 44.428 45.100 0.014 0.000 0.996 95 G HN 0.638 nan 8.290 nan 0.000 0.487 96 T N 0.098 114.666 114.554 0.023 0.000 2.886 96 T HA 0.749 5.098 4.350 -0.002 0.000 0.292 96 T C -0.522 174.205 174.700 0.045 0.000 1.012 96 T CA 0.122 62.239 62.100 0.029 0.000 0.982 96 T CB 1.952 70.827 68.868 0.012 0.000 1.018 96 T HN 0.883 nan 8.240 nan 0.000 0.451 97 T N 1.155 115.754 114.554 0.075 0.000 2.906 97 T HA 0.780 5.128 4.350 -0.002 0.000 0.295 97 T C -1.415 173.334 174.700 0.083 0.000 1.061 97 T CA -0.445 61.727 62.100 0.119 0.000 1.000 97 T CB 1.268 70.275 68.868 0.231 0.000 1.103 97 T HN 0.826 nan 8.240 nan 0.000 0.486 98 A N 2.761 125.592 122.820 0.019 0.000 2.374 98 A HA 0.954 5.273 4.320 -0.002 0.000 0.317 98 A C -1.229 176.194 177.584 -0.269 0.000 1.094 98 A CA -0.732 51.198 52.037 -0.178 0.000 0.765 98 A CB 0.722 19.606 19.000 -0.193 0.000 1.268 98 A HN 0.907 nan 8.150 nan 0.000 0.438 99 F N -1.112 118.501 119.950 -0.561 0.000 2.662 99 F HA 0.771 5.296 4.527 -0.002 0.000 0.312 99 F C -0.816 174.563 175.800 -0.703 0.000 1.113 99 F CA -0.896 56.575 58.000 -0.881 0.000 0.951 99 F CB 1.332 39.389 39.000 -1.572 0.000 1.344 99 F HN 0.512 nan 8.300 nan 0.000 0.462 100 Q N 1.290 120.820 119.800 -0.449 0.000 2.353 100 Q HA 0.507 4.846 4.340 -0.002 0.000 0.268 100 Q C -1.621 174.193 176.000 -0.310 0.000 1.045 100 Q CA -0.921 54.646 55.803 -0.393 0.000 0.811 100 Q CB 2.741 31.326 28.738 -0.254 0.000 1.305 100 Q HN 0.571 nan 8.270 nan 0.000 0.447 101 F N 0.847 120.747 119.950 -0.085 0.000 2.518 101 F HA 0.191 4.717 4.527 -0.002 0.000 0.359 101 F C 0.234 176.064 175.800 0.051 0.000 1.118 101 F CA -0.323 57.685 58.000 0.015 0.000 1.287 101 F CB 0.587 39.688 39.000 0.169 0.000 1.132 101 F HN 0.146 nan 8.300 nan 0.000 0.587 102 V N 4.956 125.056 119.914 0.310 0.000 2.409 102 V HA 0.537 4.655 4.120 -0.002 0.000 0.291 102 V C -0.445 175.836 176.094 0.312 0.000 1.020 102 V CA -0.713 61.726 62.300 0.232 0.000 0.848 102 V CB 1.415 33.319 31.823 0.135 0.000 0.990 102 V HN 0.469 nan 8.190 nan 0.000 0.430 103 L N 3.765 125.143 121.223 0.257 0.000 2.388 103 L HA 0.725 5.063 4.340 -0.002 0.000 0.264 103 L C 0.374 177.321 176.870 0.128 0.000 0.998 103 L CA -0.241 54.726 54.840 0.212 0.000 0.817 103 L CB 2.445 44.618 42.059 0.189 0.000 1.338 103 L HN 0.750 nan 8.230 nan 0.000 0.414 104 S N 0.676 116.431 115.700 0.092 0.000 2.672 104 S HA 0.800 5.269 4.470 -0.002 0.000 0.276 104 S C -0.486 174.133 174.600 0.032 0.000 1.207 104 S CA -0.634 57.601 58.200 0.059 0.000 1.002 104 S CB 1.400 64.631 63.200 0.051 0.000 0.998 104 S HN 0.769 nan 8.310 nan 0.000 0.542 105 N N -1.878 116.836 118.700 0.022 0.000 2.416 105 N HA 0.440 5.179 4.740 -0.002 0.000 0.276 105 N C 0.032 175.544 175.510 0.002 0.000 1.261 105 N CA -0.415 52.636 53.050 0.003 0.000 0.790 105 N CB 1.260 39.749 38.487 0.002 0.000 1.554 105 N HN 0.565 nan 8.380 nan 0.000 0.481 106 T N -3.456 111.094 114.554 -0.007 0.000 3.107 106 T HA 0.292 4.641 4.350 -0.002 0.000 0.249 106 T C 1.360 176.057 174.700 -0.005 0.000 1.096 106 T CA 0.340 62.437 62.100 -0.005 0.000 1.012 106 T CB -0.218 68.644 68.868 -0.010 0.000 0.977 106 T HN 0.611 nan 8.240 nan 0.000 0.527 107 A N 2.384 125.201 122.820 -0.006 0.000 1.935 107 A HA 0.314 4.632 4.320 -0.002 0.000 0.214 107 A C 1.073 178.658 177.584 0.001 0.000 1.178 107 A CA 0.846 52.880 52.037 -0.004 0.000 0.640 107 A CB -0.333 18.662 19.000 -0.007 0.000 0.825 107 A HN 0.764 nan 8.150 nan 0.000 0.447 108 N N -3.212 115.491 118.700 0.005 0.000 3.243 108 N HA 0.258 4.997 4.740 -0.002 0.000 0.280 108 N C -0.157 175.361 175.510 0.014 0.000 1.545 108 N CA 0.223 53.278 53.050 0.009 0.000 0.854 108 N CB 0.163 38.656 38.487 0.010 0.000 1.612 108 N HN -0.060 nan 8.380 nan 0.000 0.577 109 T N -2.530 112.033 114.554 0.016 0.000 3.145 109 T HA 0.376 4.725 4.350 -0.002 0.000 0.255 109 T C -0.112 174.602 174.700 0.024 0.000 1.039 109 T CA -0.150 61.961 62.100 0.019 0.000 0.928 109 T CB -0.605 68.273 68.868 0.017 0.000 1.029 109 T HN 0.233 nan 8.240 nan 0.000 0.554 110 L N 1.855 123.093 121.223 0.025 0.000 2.350 110 L HA 0.482 4.821 4.340 -0.002 0.000 0.275 110 L C 0.245 177.139 176.870 0.040 0.000 1.099 110 L CA -0.621 54.237 54.840 0.030 0.000 0.808 110 L CB 0.981 43.056 42.059 0.028 0.000 1.149 110 L HN 0.236 nan 8.230 nan 0.000 0.442 111 L N 2.853 124.104 121.223 0.046 0.000 2.436 111 L HA 0.425 4.764 4.340 -0.002 0.000 0.265 111 L C -0.349 176.565 176.870 0.074 0.000 1.168 111 L CA -0.703 54.175 54.840 0.063 0.000 0.815 111 L CB 1.058 43.157 42.059 0.066 0.000 1.109 111 L HN 0.244 nan 8.230 nan 0.000 0.462 112 V N 3.568 123.544 119.914 0.103 0.000 2.435 112 V HA 0.445 4.564 4.120 -0.002 0.000 0.290 112 V C 0.049 176.238 176.094 0.159 0.000 1.030 112 V CA -0.499 61.883 62.300 0.137 0.000 0.881 112 V CB 1.705 33.630 31.823 0.169 0.000 0.983 112 V HN 0.470 nan 8.190 nan 0.000 0.445 113 L N 3.590 124.883 121.223 0.117 0.000 2.346 113 L HA 0.568 4.907 4.340 -0.002 0.000 0.274 113 L C 0.542 177.345 176.870 -0.112 0.000 1.007 113 L CA -0.490 54.368 54.840 0.030 0.000 0.818 113 L CB 2.432 44.483 42.059 -0.013 0.000 1.284 113 L HN 0.804 nan 8.230 nan 0.000 0.424 114 S N 1.400 116.856 115.700 -0.406 0.000 2.579 114 S HA 0.227 4.695 4.470 -0.002 0.000 0.275 114 S C -1.829 172.557 174.600 -0.356 0.000 1.345 114 S CA -0.936 56.734 58.200 -0.883 0.000 1.031 114 S CB 0.721 63.370 63.200 -0.918 0.000 0.892 114 S HN 0.498 nan 8.310 nan 0.000 0.529 115 P HA 0.104 nan 4.420 nan 0.000 0.225 115 P C -0.209 177.007 177.300 -0.139 0.000 1.156 115 P CA 1.126 64.153 63.100 -0.122 0.000 0.787 115 P CB -0.391 31.281 31.700 -0.047 0.000 0.802 116 D N 0.000 120.290 120.400 -0.184 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 116 D CA 0.000 53.863 54.000 -0.228 0.000 0.868 116 D CB 0.000 40.703 40.800 -0.161 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683