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 3hk4_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTIAEIAKD FTELLKQGDN AGAAEKYNAD DIASYEAXEG PXAVSHGKEA DATA SEQUENCE LRQKSQWWQE NHEVHGGSVE GPYVNGDQFA LRFKFDVTPK ATGERVTXDE DATA SEQUENCE VGLYTVKNGK ITEERFYY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.914 174.900 0.023 0.000 0.946 0 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 I N 1.170 121.716 120.570 -0.040 0.000 2.248 3 I HA -0.151 4.020 4.170 0.000 0.000 0.248 3 I C 3.058 179.092 176.117 -0.140 0.000 1.107 3 I CA 2.329 63.592 61.300 -0.062 0.000 1.373 3 I CB -2.007 35.990 38.000 -0.004 0.000 1.055 3 I HN 0.943 nan 8.210 nan 0.000 0.418 4 A N 0.484 123.241 122.820 -0.105 0.000 1.902 4 A HA -0.206 4.114 4.320 0.000 0.000 0.217 4 A C 2.276 179.760 177.584 -0.167 0.000 1.181 4 A CA 1.634 53.593 52.037 -0.131 0.000 0.623 4 A CB -0.543 18.410 19.000 -0.080 0.000 0.818 4 A HN 0.504 nan 8.150 nan 0.000 0.443 5 E N -0.328 119.796 120.200 -0.127 0.000 2.072 5 E HA -0.076 4.274 4.350 0.000 0.000 0.190 5 E C 1.897 178.393 176.600 -0.173 0.000 0.982 5 E CA 1.031 57.364 56.400 -0.111 0.000 0.803 5 E CB -0.259 29.410 29.700 -0.052 0.000 0.755 5 E HN 0.672 nan 8.360 nan 0.000 0.453 6 I N 1.370 121.804 120.570 -0.227 0.000 2.163 6 I HA -0.304 3.866 4.170 0.000 0.000 0.243 6 I C 2.586 178.318 176.117 -0.642 0.000 1.085 6 I CA 1.047 62.094 61.300 -0.420 0.000 1.347 6 I CB -0.387 37.387 38.000 -0.376 0.000 1.044 6 I HN 0.101 nan 8.210 nan 0.000 0.408 7 A N 0.754 123.131 122.820 -0.738 0.000 1.883 7 A HA -0.283 4.037 4.320 0.000 0.000 0.217 7 A C 2.510 179.739 177.584 -0.591 0.000 1.186 7 A CA 2.475 53.815 52.037 -1.163 0.000 0.624 7 A CB -0.721 17.660 19.000 -1.032 0.000 0.822 7 A HN 0.316 nan 8.150 nan 0.000 0.444 8 K N -0.198 119.989 120.400 -0.354 0.000 2.026 8 K HA -0.198 4.122 4.320 0.000 0.000 0.208 8 K C 1.868 178.388 176.600 -0.133 0.000 1.048 8 K CA 2.080 58.246 56.287 -0.201 0.000 0.929 8 K CB -0.921 31.494 32.500 -0.141 0.000 0.713 8 K HN 0.645 nan 8.250 nan 0.000 0.439 9 D N -0.808 119.523 120.400 -0.114 0.000 2.097 9 D HA -0.097 4.544 4.640 0.000 0.000 0.195 9 D C 1.814 178.142 176.300 0.047 0.000 0.989 9 D CA 1.645 55.646 54.000 0.002 0.000 0.827 9 D CB -0.393 40.470 40.800 0.105 0.000 0.966 9 D HN 0.410 nan 8.370 nan 0.000 0.456 10 F N 0.762 120.575 119.950 -0.230 0.000 2.095 10 F HA -0.194 4.334 4.527 0.001 0.000 0.298 10 F C 2.330 178.077 175.800 -0.088 0.000 1.104 10 F CA 1.995 59.900 58.000 -0.159 0.000 1.232 10 F CB -0.640 38.129 39.000 -0.386 0.000 0.987 10 F HN -0.066 nan 8.300 nan 0.000 0.475 11 T N 0.120 114.677 114.554 0.005 0.000 2.746 11 T HA -0.177 4.173 4.350 0.000 0.000 0.267 11 T C 2.134 176.794 174.700 -0.066 0.000 1.039 11 T CA 1.781 63.860 62.100 -0.035 0.000 1.142 11 T CB -0.931 67.914 68.868 -0.039 0.000 0.866 11 T HN 0.533 nan 8.240 nan 0.000 0.444 12 E N 1.653 121.819 120.200 -0.057 0.000 2.038 12 E HA -0.120 4.230 4.350 0.000 0.000 0.195 12 E C 2.153 178.727 176.600 -0.043 0.000 1.000 12 E CA 1.518 57.893 56.400 -0.040 0.000 0.803 12 E CB -1.251 28.433 29.700 -0.026 0.000 0.750 12 E HN 0.567 nan 8.360 nan 0.000 0.448 13 L N -0.288 120.904 121.223 -0.052 0.000 2.043 13 L HA -0.203 4.137 4.340 0.000 0.000 0.212 13 L C 2.980 179.792 176.870 -0.097 0.000 1.075 13 L CA 1.484 56.285 54.840 -0.064 0.000 0.752 13 L CB -0.406 41.619 42.059 -0.056 0.000 0.891 13 L HN 0.338 nan 8.230 nan 0.000 0.432 14 L N -0.696 120.434 121.223 -0.156 0.000 2.093 14 L HA -0.201 4.139 4.340 0.000 0.000 0.208 14 L C 2.583 179.446 176.870 -0.011 0.000 1.085 14 L CA 1.261 56.042 54.840 -0.099 0.000 0.755 14 L CB -0.479 41.532 42.059 -0.080 0.000 0.904 14 L HN 0.238 nan 8.230 nan 0.000 0.435 15 K N 0.115 120.510 120.400 -0.008 0.000 2.097 15 K HA -0.196 4.125 4.320 0.000 0.000 0.206 15 K C 1.890 178.494 176.600 0.008 0.000 1.049 15 K CA 1.207 57.502 56.287 0.012 0.000 0.933 15 K CB -0.102 32.398 32.500 0.000 0.000 0.717 15 K HN 0.400 nan 8.250 nan 0.000 0.442 16 Q N -0.366 119.430 119.800 -0.007 0.000 2.515 16 Q HA 0.010 4.351 4.340 0.000 0.000 0.212 16 Q C 0.758 176.757 176.000 -0.002 0.000 0.970 16 Q CA 0.505 56.306 55.803 -0.004 0.000 0.941 16 Q CB 0.345 29.078 28.738 -0.009 0.000 0.998 16 Q HN 0.523 nan 8.270 nan 0.000 0.518 17 G N 1.825 110.624 108.800 -0.001 0.000 2.153 17 G HA2 -0.268 3.693 3.960 0.000 0.000 0.252 17 G HA3 -0.268 3.693 3.960 0.000 0.000 0.252 17 G C -0.074 174.819 174.900 -0.012 0.000 0.994 17 G CA 0.426 45.526 45.100 0.000 0.000 0.698 17 G HN 0.391 nan 8.290 nan 0.000 0.521 18 D N 0.230 120.614 120.400 -0.026 0.000 3.110 18 D HA 0.257 4.897 4.640 0.000 0.000 0.254 18 D C 1.580 177.850 176.300 -0.050 0.000 1.283 18 D CA -0.294 53.690 54.000 -0.028 0.000 0.944 18 D CB -0.962 39.825 40.800 -0.022 0.000 1.066 18 D HN 0.551 nan 8.370 nan 0.000 0.496 19 N N 0.249 118.919 118.700 -0.051 0.000 2.069 19 N HA -0.215 4.526 4.740 0.000 0.000 0.191 19 N C 1.692 177.185 175.510 -0.028 0.000 1.031 19 N CA 1.242 54.251 53.050 -0.068 0.000 0.852 19 N CB 0.158 38.608 38.487 -0.063 0.000 1.018 19 N HN 0.284 nan 8.380 nan 0.000 0.423 20 A N 0.857 123.675 122.820 -0.003 0.000 1.930 20 A HA 0.018 4.338 4.320 0.000 0.000 0.217 20 A C 2.365 179.963 177.584 0.025 0.000 1.175 20 A CA 1.641 53.691 52.037 0.021 0.000 0.627 20 A CB -1.033 17.981 19.000 0.023 0.000 0.815 20 A HN 0.399 nan 8.150 nan 0.000 0.443 21 G N -0.500 108.305 108.800 0.009 0.000 2.402 21 G HA2 0.058 4.019 3.960 0.000 0.000 0.216 21 G HA3 0.058 4.019 3.960 0.000 0.000 0.216 21 G C 1.735 176.652 174.900 0.029 0.000 1.162 21 G CA 1.274 46.379 45.100 0.008 0.000 0.777 21 G HN 0.740 nan 8.290 nan 0.000 0.539 22 A N 1.232 124.064 122.820 0.020 0.000 1.908 22 A HA 0.219 4.540 4.320 0.000 0.000 0.218 22 A C 2.803 180.551 177.584 0.274 0.000 1.181 22 A CA 2.382 54.467 52.037 0.080 0.000 0.627 22 A CB -0.789 18.048 19.000 -0.272 0.000 0.818 22 A HN 0.743 nan 8.150 nan 0.000 0.445 23 A N -0.519 122.417 122.820 0.194 0.000 1.873 23 A HA -0.105 4.216 4.320 0.000 0.000 0.215 23 A C 1.982 179.667 177.584 0.170 0.000 1.186 23 A CA 2.047 54.232 52.037 0.246 0.000 0.616 23 A CB -0.532 18.570 19.000 0.170 0.000 0.823 23 A HN 0.504 nan 8.150 nan 0.000 0.442 24 E N 0.179 120.434 120.200 0.093 0.000 2.085 24 E HA -0.218 4.132 4.350 0.000 0.000 0.194 24 E C 1.992 178.593 176.600 0.003 0.000 0.994 24 E CA 1.938 58.366 56.400 0.045 0.000 0.801 24 E CB -0.210 29.502 29.700 0.020 0.000 0.743 24 E HN 0.609 nan 8.360 nan 0.000 0.453 25 K N -1.645 118.727 120.400 -0.048 0.000 2.057 25 K HA -0.142 4.178 4.320 0.000 0.000 0.206 25 K C 1.244 177.617 176.600 -0.378 0.000 1.050 25 K CA 1.435 57.562 56.287 -0.267 0.000 0.935 25 K CB -0.079 32.167 32.500 -0.423 0.000 0.715 25 K HN 0.205 nan 8.250 nan 0.000 0.439 26 Y N -0.043 120.349 120.300 0.154 0.000 2.483 26 Y HA 0.224 4.775 4.550 0.000 0.000 0.258 26 Y C 0.081 176.048 175.900 0.113 0.000 1.083 26 Y CA -0.715 57.469 58.100 0.140 0.000 1.283 26 Y CB 0.172 38.750 38.460 0.196 0.000 1.178 26 Y HN -0.069 nan 8.280 nan 0.000 0.515 27 N N 1.536 120.393 118.700 0.261 0.000 2.458 27 N HA 0.231 4.971 4.740 0.000 0.000 0.258 27 N C 0.075 175.662 175.510 0.128 0.000 1.219 27 N CA 0.231 53.394 53.050 0.188 0.000 0.902 27 N CB 0.734 39.326 38.487 0.174 0.000 1.076 27 N HN 0.195 nan 8.380 nan 0.000 0.455 28 A N 1.319 124.204 122.820 0.108 0.000 2.386 28 A HA 0.103 4.423 4.320 0.000 0.000 0.248 28 A C 0.858 178.484 177.584 0.071 0.000 1.082 28 A CA -0.429 51.657 52.037 0.082 0.000 0.789 28 A CB 0.270 19.315 19.000 0.074 0.000 1.025 28 A HN 0.632 nan 8.150 nan 0.000 0.490 29 D N 0.546 120.981 120.400 0.058 0.000 2.190 29 D HA -0.148 4.492 4.640 0.000 0.000 0.200 29 D C 0.620 176.952 176.300 0.053 0.000 0.992 29 D CA 2.064 56.093 54.000 0.050 0.000 0.854 29 D CB -0.018 40.806 40.800 0.040 0.000 0.936 29 D HN 0.743 nan 8.370 nan 0.000 0.462 30 D N -0.138 120.297 120.400 0.059 0.000 2.587 30 D HA 0.024 4.664 4.640 0.000 0.000 0.233 30 D C 0.690 177.040 176.300 0.083 0.000 1.213 30 D CA -0.551 53.492 54.000 0.072 0.000 0.827 30 D CB -0.882 39.958 40.800 0.067 0.000 1.006 30 D HN 0.209 nan 8.370 nan 0.000 0.490 31 I N 0.955 121.564 120.570 0.065 0.000 2.826 31 I HA 0.101 4.271 4.170 0.000 0.000 0.295 31 I C -0.126 175.984 176.117 -0.012 0.000 1.213 31 I CA -0.056 61.273 61.300 0.048 0.000 1.436 31 I CB 0.494 38.531 38.000 0.062 0.000 1.348 31 I HN 0.166 nan 8.210 nan 0.000 0.570 32 A N 6.221 129.011 122.820 -0.050 0.000 2.274 32 A HA 0.540 4.861 4.320 0.000 0.000 0.309 32 A C -0.345 177.052 177.584 -0.311 0.000 1.226 32 A CA -0.354 51.502 52.037 -0.302 0.000 0.853 32 A CB 1.090 20.019 19.000 -0.117 0.000 1.146 32 A HN 0.671 nan 8.150 nan 0.000 0.518 33 S N 1.709 117.106 115.700 -0.505 0.000 2.519 33 S HA 0.676 5.146 4.470 0.000 0.000 0.309 33 S C -1.654 172.668 174.600 -0.464 0.000 1.100 33 S CA -0.320 57.707 58.200 -0.288 0.000 1.059 33 S CB 0.312 63.456 63.200 -0.094 0.000 1.008 33 S HN 0.476 nan 8.310 nan 0.000 0.478 34 Y N 2.640 122.888 120.300 -0.088 0.000 2.376 34 Y HA 0.419 4.969 4.550 0.000 0.000 0.326 34 Y C 0.606 176.511 175.900 0.008 0.000 0.970 34 Y CA -0.823 57.225 58.100 -0.086 0.000 1.248 34 Y CB 1.018 39.383 38.460 -0.159 0.000 1.117 34 Y HN 0.533 nan 8.280 nan 0.000 0.476 35 E N 1.636 121.920 120.200 0.139 0.000 2.345 35 E HA 0.559 4.909 4.350 0.000 0.000 0.259 35 E C -0.093 176.543 176.600 0.060 0.000 1.117 35 E CA -0.220 56.253 56.400 0.120 0.000 0.913 35 E CB 1.478 31.186 29.700 0.014 0.000 1.057 35 E HN 0.734 nan 8.360 nan 0.000 0.432 39 G N 0.466 109.260 108.800 -0.010 0.000 2.321 39 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 39 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 39 G C -2.733 172.139 174.900 -0.047 0.000 1.287 39 G CA 0.244 45.330 45.100 -0.023 0.000 0.846 39 G HN 0.749 nan 8.290 nan 0.000 0.508 43 V N 1.304 121.143 119.914 -0.125 0.000 2.495 43 V HA 0.752 4.872 4.120 0.000 0.000 0.298 43 V C -0.155 175.761 176.094 -0.296 0.000 1.031 43 V CA -0.056 62.074 62.300 -0.282 0.000 0.871 43 V CB 1.448 33.162 31.823 -0.182 0.000 0.988 43 V HN 0.532 nan 8.190 nan 0.000 0.432 44 S N 3.434 118.852 115.700 -0.471 0.000 2.536 44 S HA 0.657 5.127 4.470 0.000 0.000 0.287 44 S C -1.271 172.999 174.600 -0.550 0.000 1.101 44 S CA -0.598 57.397 58.200 -0.342 0.000 0.950 44 S CB 1.117 64.190 63.200 -0.211 0.000 1.056 44 S HN 0.813 nan 8.310 nan 0.000 0.481 45 H N 1.395 120.393 119.070 -0.119 0.000 2.589 45 H HA 0.605 5.162 4.556 0.001 0.000 0.351 45 H C 0.306 175.608 175.328 -0.042 0.000 1.074 45 H CA 0.172 56.170 56.048 -0.083 0.000 1.203 45 H CB 1.408 31.128 29.762 -0.069 0.000 1.558 45 H HN 1.176 nan 8.280 nan 0.000 0.522 46 G N 2.188 111.033 108.800 0.074 0.000 2.906 46 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 46 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 46 G C 0.530 175.453 174.900 0.039 0.000 1.170 46 G CA -0.138 44.996 45.100 0.056 0.000 0.775 46 G HN 0.638 nan 8.290 nan 0.000 0.630 47 K N 0.337 120.765 120.400 0.047 0.000 2.025 47 K HA -0.085 4.235 4.320 0.000 0.000 0.207 47 K C 2.149 178.777 176.600 0.047 0.000 1.049 47 K CA 2.046 58.365 56.287 0.053 0.000 0.933 47 K CB -0.090 32.445 32.500 0.057 0.000 0.714 47 K HN 0.415 nan 8.250 nan 0.000 0.438 48 E N 0.476 120.700 120.200 0.040 0.000 2.106 48 E HA -0.086 4.264 4.350 0.000 0.000 0.192 48 E C 1.731 178.351 176.600 0.035 0.000 0.984 48 E CA 1.199 57.621 56.400 0.037 0.000 0.806 48 E CB -0.338 29.381 29.700 0.031 0.000 0.750 48 E HN 0.426 nan 8.360 nan 0.000 0.458 49 A N 0.560 123.396 122.820 0.027 0.000 1.892 49 A HA -0.200 4.120 4.320 0.000 0.000 0.218 49 A C 2.169 179.763 177.584 0.017 0.000 1.188 49 A CA 1.542 53.589 52.037 0.016 0.000 0.631 49 A CB -0.729 18.275 19.000 0.006 0.000 0.822 49 A HN 0.297 nan 8.150 nan 0.000 0.447 50 L N -0.234 121.001 121.223 0.020 0.000 2.046 50 L HA -0.100 4.240 4.340 0.000 0.000 0.208 50 L C 2.484 179.385 176.870 0.051 0.000 1.077 50 L CA 2.305 57.161 54.840 0.026 0.000 0.747 50 L CB -0.662 41.419 42.059 0.037 0.000 0.896 50 L HN 0.510 nan 8.230 nan 0.000 0.432 51 R N -1.235 119.299 120.500 0.057 0.000 2.091 51 R HA -0.196 4.145 4.340 0.000 0.000 0.238 51 R C 2.185 178.533 176.300 0.080 0.000 1.136 51 R CA 1.567 57.706 56.100 0.066 0.000 0.959 51 R CB -0.117 30.218 30.300 0.058 0.000 0.856 51 R HN 0.439 nan 8.270 nan 0.000 0.437 52 Q N 0.609 120.453 119.800 0.074 0.000 2.084 52 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 52 Q C 1.926 178.014 176.000 0.148 0.000 0.978 52 Q CA 1.446 57.306 55.803 0.095 0.000 0.844 52 Q CB -0.241 28.535 28.738 0.064 0.000 0.898 52 Q HN 0.378 nan 8.270 nan 0.000 0.426 53 K N 0.354 120.820 120.400 0.110 0.000 2.057 53 K HA -0.075 4.245 4.320 0.000 0.000 0.207 53 K C 2.212 178.970 176.600 0.265 0.000 1.049 53 K CA 1.283 57.659 56.287 0.148 0.000 0.931 53 K CB 0.138 32.663 32.500 0.041 0.000 0.714 53 K HN 0.015 nan 8.250 nan 0.000 0.440 54 S N 1.085 116.884 115.700 0.165 0.000 2.382 54 S HA -0.154 4.316 4.470 0.000 0.000 0.228 54 S C 1.856 176.594 174.600 0.229 0.000 1.027 54 S CA 1.174 59.469 58.200 0.158 0.000 0.991 54 S CB -0.132 63.111 63.200 0.073 0.000 0.823 54 S HN 0.388 nan 8.310 nan 0.000 0.469 55 Q N -0.762 119.156 119.800 0.197 0.000 2.079 55 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 55 Q C 1.941 178.059 176.000 0.196 0.000 0.974 55 Q CA 1.364 57.265 55.803 0.164 0.000 0.840 55 Q CB -0.233 28.580 28.738 0.124 0.000 0.898 55 Q HN 0.728 nan 8.270 nan 0.000 0.430 56 W N 0.246 121.603 121.300 0.095 0.000 2.338 56 W HA -0.264 4.397 4.660 0.001 0.000 0.304 56 W C 1.813 178.414 176.519 0.137 0.000 1.212 56 W CA 1.533 58.930 57.345 0.087 0.000 1.264 56 W CB -0.468 29.038 29.460 0.077 0.000 1.142 56 W HN 0.253 nan 8.180 nan 0.000 0.512 57 W N 1.120 122.575 121.300 0.259 0.000 2.358 57 W HA -0.233 4.426 4.660 -0.000 0.000 0.303 57 W C 2.426 178.913 176.519 -0.054 0.000 1.208 57 W CA 2.117 59.519 57.345 0.096 0.000 1.274 57 W CB -0.482 29.071 29.460 0.156 0.000 1.138 57 W HN -0.142 nan 8.180 nan 0.000 0.515 58 Q N 0.127 120.069 119.800 0.237 0.000 2.124 58 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 58 Q C 1.850 177.747 176.000 -0.172 0.000 0.977 58 Q CA 1.886 57.724 55.803 0.058 0.000 0.850 58 Q CB -0.736 28.072 28.738 0.116 0.000 0.901 58 Q HN 0.428 nan 8.270 nan 0.000 0.429 59 E N 0.591 120.653 120.200 -0.231 0.000 2.338 59 E HA -0.063 4.288 4.350 0.000 0.000 0.197 59 E C 1.057 177.375 176.600 -0.471 0.000 1.007 59 E CA 0.621 56.840 56.400 -0.302 0.000 0.849 59 E CB 0.163 29.703 29.700 -0.268 0.000 0.774 59 E HN 0.237 nan 8.360 nan 0.000 0.506 60 N N -0.654 117.621 118.700 -0.708 0.000 2.205 60 N HA 0.043 4.783 4.740 0.000 0.000 0.201 60 N C -0.773 174.108 175.510 -1.048 0.000 1.128 60 N CA 0.167 52.674 53.050 -0.905 0.000 0.867 60 N CB 0.501 38.142 38.487 -1.409 0.000 0.996 60 N HN 0.156 nan 8.380 nan 0.000 0.503 61 H N -0.183 118.432 119.070 -0.759 0.000 2.806 61 H HA 0.232 4.788 4.556 0.000 0.000 0.367 61 H C -0.901 174.131 175.328 -0.494 0.000 1.136 61 H CA -0.631 54.991 56.048 -0.710 0.000 1.178 61 H CB 1.932 30.965 29.762 -1.215 0.000 1.718 61 H HN -0.061 nan 8.280 nan 0.000 0.540 62 E N 2.647 122.670 120.200 -0.295 0.000 2.146 62 E HA 0.346 4.696 4.350 0.000 0.000 0.282 62 E C -0.657 175.671 176.600 -0.454 0.000 0.989 62 E CA -0.960 55.237 56.400 -0.339 0.000 0.799 62 E CB 0.862 30.359 29.700 -0.338 0.000 1.088 62 E HN 0.461 nan 8.360 nan 0.000 0.397 63 V N 3.924 123.656 119.914 -0.303 0.000 2.385 63 V HA 0.246 4.366 4.120 0.000 0.000 0.269 63 V C 0.494 176.448 176.094 -0.233 0.000 1.043 63 V CA -0.321 61.869 62.300 -0.183 0.000 0.906 63 V CB 1.018 32.852 31.823 0.019 0.000 0.995 63 V HN 0.790 nan 8.190 nan 0.000 0.467 64 H N 4.268 123.366 119.070 0.046 0.000 2.525 64 H HA 0.462 5.018 4.556 0.000 0.000 0.275 64 H C 1.078 176.432 175.328 0.043 0.000 0.984 64 H CA 1.047 57.116 56.048 0.036 0.000 1.264 64 H CB 1.241 31.022 29.762 0.031 0.000 1.432 64 H HN 0.965 nan 8.280 nan 0.000 0.549 65 G N -1.421 107.471 108.800 0.153 0.000 2.321 65 G HA2 0.432 4.392 3.960 0.000 0.000 0.296 65 G HA3 0.432 4.392 3.960 0.000 0.000 0.296 65 G C -0.951 174.018 174.900 0.115 0.000 1.287 65 G CA -0.041 45.129 45.100 0.116 0.000 0.846 65 G HN 0.543 nan 8.290 nan 0.000 0.508 66 G N -1.662 107.201 108.800 0.105 0.000 2.336 66 G HA2 0.712 4.673 3.960 0.000 0.000 0.300 66 G HA3 0.712 4.673 3.960 0.000 0.000 0.300 66 G C -0.624 174.343 174.900 0.111 0.000 1.375 66 G CA 0.859 46.030 45.100 0.118 0.000 0.885 66 G HN 2.291 nan 8.290 nan 0.000 0.599 67 S N -1.910 113.871 115.700 0.134 0.000 2.588 67 S HA 0.850 5.320 4.470 0.000 0.000 0.275 67 S C -1.258 173.435 174.600 0.156 0.000 1.130 67 S CA -0.760 57.511 58.200 0.119 0.000 0.855 67 S CB 2.155 65.410 63.200 0.091 0.000 1.116 67 S HN 1.581 nan 8.310 nan 0.000 0.472 68 V N 1.405 121.379 119.914 0.100 0.000 2.577 68 V HA 0.544 4.665 4.120 0.000 0.000 0.303 68 V C -0.743 175.342 176.094 -0.015 0.000 1.042 68 V CA -0.532 61.787 62.300 0.031 0.000 0.872 68 V CB 1.577 33.441 31.823 0.069 0.000 0.998 68 V HN 0.983 nan 8.190 nan 0.000 0.423 69 E N 2.555 122.732 120.200 -0.039 0.000 2.183 69 E HA 0.792 5.142 4.350 0.000 0.000 0.271 69 E C 0.252 176.852 176.600 0.000 0.000 0.919 69 E CA -0.186 56.220 56.400 0.010 0.000 0.781 69 E CB 2.431 32.200 29.700 0.116 0.000 1.140 69 E HN 1.047 nan 8.360 nan 0.000 0.402 70 G N 2.827 111.517 108.800 -0.184 0.000 2.325 70 G HA2 -0.032 3.928 3.960 0.000 0.000 0.285 70 G HA3 -0.032 3.928 3.960 0.000 0.000 0.285 70 G C -2.953 171.783 174.900 -0.274 0.000 1.303 70 G CA -1.070 43.801 45.100 -0.381 0.000 0.970 70 G HN 0.417 nan 8.290 nan 0.000 0.490 71 P HA 0.539 nan 4.420 nan 0.000 0.281 71 P C -1.541 175.625 177.300 -0.222 0.000 1.249 71 P CA -0.151 62.895 63.100 -0.089 0.000 0.810 71 P CB 0.670 32.307 31.700 -0.104 0.000 1.008 72 Y N 0.280 120.634 120.300 0.090 0.000 2.328 72 Y HA 0.380 4.930 4.550 0.001 0.000 0.337 72 Y C 0.431 176.385 175.900 0.090 0.000 0.966 72 Y CA -0.733 57.399 58.100 0.054 0.000 1.136 72 Y CB 1.676 40.152 38.460 0.027 0.000 1.170 72 Y HN 0.028 nan 8.280 nan 0.000 0.470 73 V N 3.441 123.462 119.914 0.178 0.000 2.667 73 V HA 0.486 4.607 4.120 0.000 0.000 0.308 73 V C -0.528 175.625 176.094 0.098 0.000 1.048 73 V CA -0.989 61.397 62.300 0.143 0.000 0.928 73 V CB 1.961 33.828 31.823 0.074 0.000 1.004 73 V HN 0.799 nan 8.190 nan 0.000 0.444 74 N N 2.034 120.782 118.700 0.081 0.000 2.599 74 N HA 0.417 5.157 4.740 0.000 0.000 0.283 74 N C 0.160 175.692 175.510 0.037 0.000 1.160 74 N CA 0.761 53.838 53.050 0.045 0.000 0.869 74 N CB 1.910 40.413 38.487 0.025 0.000 1.448 74 N HN 1.033 nan 8.380 nan 0.000 0.535 75 G N 4.078 112.896 108.800 0.030 0.000 2.591 75 G HA2 -0.362 3.598 3.960 0.000 0.000 0.298 75 G HA3 -0.362 3.598 3.960 0.000 0.000 0.298 75 G C 0.305 175.226 174.900 0.035 0.000 1.195 75 G CA 0.859 45.974 45.100 0.024 0.000 0.989 75 G HN 0.721 nan 8.290 nan 0.000 0.551 76 D N 1.690 122.109 120.400 0.032 0.000 2.319 76 D HA 0.195 4.835 4.640 0.000 0.000 0.230 76 D C 0.931 177.267 176.300 0.059 0.000 1.094 76 D CA 0.872 54.897 54.000 0.041 0.000 0.856 76 D CB 0.087 40.903 40.800 0.025 0.000 0.915 76 D HN 0.736 nan 8.370 nan 0.000 0.517 77 Q N -0.415 119.426 119.800 0.069 0.000 2.451 77 Q HA 0.584 4.925 4.340 0.000 0.000 0.281 77 Q C -1.084 175.020 176.000 0.173 0.000 1.099 77 Q CA -1.160 54.679 55.803 0.061 0.000 0.806 77 Q CB 2.427 31.155 28.738 -0.017 0.000 1.419 77 Q HN 0.227 nan 8.270 nan 0.000 0.427 78 F N -1.357 118.621 119.950 0.047 0.000 2.588 78 F HA 0.933 5.460 4.527 0.001 0.000 0.310 78 F C -1.439 174.465 175.800 0.172 0.000 1.082 78 F CA -1.201 56.845 58.000 0.076 0.000 0.929 78 F CB 1.265 40.275 39.000 0.016 0.000 1.254 78 F HN 0.536 nan 8.300 nan 0.000 0.455 79 A N 3.722 126.703 122.820 0.269 0.000 2.350 79 A HA 0.892 5.212 4.320 0.000 0.000 0.324 79 A C -1.520 176.277 177.584 0.354 0.000 1.118 79 A CA -0.858 51.297 52.037 0.197 0.000 0.783 79 A CB 1.305 20.341 19.000 0.060 0.000 1.236 79 A HN 0.887 nan 8.150 nan 0.000 0.457 80 L N 0.930 122.304 121.223 0.252 0.000 2.354 80 L HA 0.675 5.016 4.340 0.000 0.000 0.264 80 L C -0.017 176.760 176.870 -0.154 0.000 1.008 80 L CA -0.765 54.109 54.840 0.057 0.000 0.819 80 L CB 2.369 44.336 42.059 -0.153 0.000 1.339 80 L HN 0.872 nan 8.230 nan 0.000 0.420 81 R N 1.413 121.803 120.500 -0.183 0.000 2.393 81 R HA 0.585 4.926 4.340 0.000 0.000 0.315 81 R C -1.756 174.436 176.300 -0.181 0.000 0.952 81 R CA -0.309 55.731 56.100 -0.100 0.000 0.842 81 R CB 0.868 31.184 30.300 0.028 0.000 1.163 81 R HN 0.301 nan 8.270 nan 0.000 0.450 82 F N 2.885 122.942 119.950 0.177 0.000 2.443 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.335 82 F C 0.210 176.082 175.800 0.121 0.000 1.104 82 F CA -0.656 57.430 58.000 0.144 0.000 1.013 82 F CB 1.915 40.999 39.000 0.139 0.000 1.136 82 F HN 0.266 nan 8.300 nan 0.000 0.470 83 K N 2.989 123.564 120.400 0.292 0.000 2.463 83 K HA 0.778 5.098 4.320 0.000 0.000 0.255 83 K C -1.473 175.242 176.600 0.191 0.000 0.942 83 K CA -0.283 56.129 56.287 0.208 0.000 0.814 83 K CB 0.968 33.559 32.500 0.153 0.000 1.122 83 K HN 0.587 nan 8.250 nan 0.000 0.425 84 F N 1.645 121.699 119.950 0.173 0.000 2.520 84 F HA 0.418 4.945 4.527 0.000 0.000 0.322 84 F C -0.610 175.288 175.800 0.163 0.000 1.103 84 F CA -1.206 56.888 58.000 0.157 0.000 0.926 84 F CB 1.476 40.560 39.000 0.140 0.000 1.154 84 F HN 0.572 nan 8.300 nan 0.000 0.453 85 D N 2.541 123.041 120.400 0.167 0.000 2.443 85 D HA 0.476 5.116 4.640 0.000 0.000 0.221 85 D C -0.971 175.483 176.300 0.257 0.000 1.097 85 D CA 0.003 54.121 54.000 0.197 0.000 0.865 85 D CB 1.178 42.088 40.800 0.183 0.000 1.034 85 D HN 0.613 nan 8.370 nan 0.000 0.511 86 V N 3.039 123.108 119.914 0.259 0.000 2.841 86 V HA 0.566 4.686 4.120 0.000 0.000 0.310 86 V C -0.855 175.361 176.094 0.202 0.000 1.090 86 V CA -0.451 61.955 62.300 0.177 0.000 0.930 86 V CB 2.453 34.355 31.823 0.130 0.000 1.014 86 V HN 0.514 nan 8.190 nan 0.000 0.425 87 T N 8.147 122.765 114.554 0.107 0.000 2.821 87 T HA 0.484 4.834 4.350 0.000 0.000 0.307 87 T C -2.825 171.830 174.700 -0.075 0.000 1.034 87 T CA -0.997 61.166 62.100 0.105 0.000 0.953 87 T CB 1.321 70.324 68.868 0.226 0.000 0.968 87 T HN 0.561 nan 8.240 nan 0.000 0.462 88 P HA 0.256 nan 4.420 nan 0.000 0.276 88 P C 0.756 177.863 177.300 -0.322 0.000 1.230 88 P CA -0.479 62.402 63.100 -0.365 0.000 0.776 88 P CB 0.886 32.435 31.700 -0.252 0.000 0.888 89 K N 2.356 122.491 120.400 -0.441 0.000 2.147 89 K HA -0.135 4.185 4.320 0.000 0.000 0.205 89 K C 1.848 178.320 176.600 -0.213 0.000 1.049 89 K CA 1.592 57.703 56.287 -0.293 0.000 0.936 89 K CB -0.449 31.856 32.500 -0.326 0.000 0.722 89 K HN 0.467 nan 8.250 nan 0.000 0.446 90 A N 1.222 123.901 122.820 -0.234 0.000 1.972 90 A HA -0.170 4.150 4.320 0.000 0.000 0.219 90 A C 2.214 179.750 177.584 -0.080 0.000 1.169 90 A CA 2.308 54.269 52.037 -0.127 0.000 0.635 90 A CB -0.571 18.372 19.000 -0.094 0.000 0.810 90 A HN 0.491 nan 8.150 nan 0.000 0.446 91 T N -6.213 108.292 114.554 -0.082 0.000 3.026 91 T HA 0.418 4.768 4.350 0.000 0.000 0.245 91 T C 1.557 176.233 174.700 -0.041 0.000 1.004 91 T CA 1.121 63.196 62.100 -0.043 0.000 1.069 91 T CB -0.007 68.850 68.868 -0.019 0.000 1.005 91 T HN 1.713 nan 8.240 nan 0.000 0.472 92 G N 1.050 109.816 108.800 -0.056 0.000 2.155 92 G HA2 -0.027 3.933 3.960 0.000 0.000 0.257 92 G HA3 -0.027 3.933 3.960 0.000 0.000 0.257 92 G C 0.022 174.915 174.900 -0.011 0.000 0.983 92 G CA 0.617 45.694 45.100 -0.039 0.000 0.676 92 G HN 1.216 nan 8.290 nan 0.000 0.528 93 E N 0.165 120.364 120.200 -0.002 0.000 2.113 93 E HA 0.735 5.085 4.350 0.000 0.000 0.273 93 E C 0.217 176.839 176.600 0.036 0.000 0.924 93 E CA -0.232 56.176 56.400 0.015 0.000 0.764 93 E CB 0.742 30.452 29.700 0.016 0.000 1.104 93 E HN 0.734 nan 8.360 nan 0.000 0.406 94 R N 1.233 121.757 120.500 0.040 0.000 2.537 94 R HA 0.416 4.757 4.340 0.000 0.000 0.280 94 R C 0.045 176.387 176.300 0.069 0.000 1.058 94 R CA 0.406 56.546 56.100 0.065 0.000 1.057 94 R CB 0.300 30.601 30.300 0.001 0.000 0.973 94 R HN 0.655 nan 8.270 nan 0.000 0.438 95 V N -0.293 119.684 119.914 0.105 0.000 3.188 95 V HA 0.599 4.719 4.120 0.000 0.000 0.305 95 V C -0.519 175.654 176.094 0.132 0.000 1.232 95 V CA -0.913 61.452 62.300 0.109 0.000 1.043 95 V CB 2.071 33.964 31.823 0.117 0.000 1.068 95 V HN 0.760 nan 8.190 nan 0.000 0.439 99 E N 0.492 120.884 120.200 0.320 0.000 2.449 99 E HA 0.725 5.075 4.350 0.000 0.000 0.278 99 E C -1.412 175.429 176.600 0.401 0.000 0.992 99 E CA -1.043 55.581 56.400 0.373 0.000 0.807 99 E CB 1.793 31.740 29.700 0.411 0.000 1.350 99 E HN 0.027 nan 8.360 nan 0.000 0.462 100 V N 0.674 120.823 119.914 0.393 0.000 2.495 100 V HA 0.679 4.800 4.120 0.000 0.000 0.298 100 V C 0.098 176.455 176.094 0.440 0.000 1.031 100 V CA -0.188 62.299 62.300 0.311 0.000 0.871 100 V CB 1.641 33.512 31.823 0.080 0.000 0.988 100 V HN 0.775 nan 8.190 nan 0.000 0.432 101 G N 3.640 112.689 108.800 0.414 0.000 2.379 101 G HA2 0.637 4.598 3.960 0.000 0.000 0.327 101 G HA3 0.637 4.598 3.960 0.000 0.000 0.327 101 G C -1.505 173.256 174.900 -0.232 0.000 1.145 101 G CA -0.477 44.674 45.100 0.085 0.000 0.905 101 G HN 0.554 nan 8.290 nan 0.000 0.466 102 L N 2.151 123.049 121.223 -0.541 0.000 2.325 102 L HA 0.678 5.019 4.340 0.000 0.000 0.281 102 L C -1.571 174.850 176.870 -0.750 0.000 1.004 102 L CA -1.132 53.454 54.840 -0.424 0.000 0.823 102 L CB 1.073 43.044 42.059 -0.145 0.000 1.236 102 L HN 0.497 nan 8.230 nan 0.000 0.415 103 Y N 2.732 122.701 120.300 -0.553 0.000 2.328 103 Y HA 0.557 5.108 4.550 0.001 0.000 0.336 103 Y C 0.309 175.924 175.900 -0.474 0.000 0.960 103 Y CA -0.710 56.993 58.100 -0.662 0.000 1.134 103 Y CB 1.997 39.667 38.460 -1.317 0.000 1.166 103 Y HN 0.491 nan 8.280 nan 0.000 0.464 104 T N 3.956 118.423 114.554 -0.144 0.000 2.799 104 T HA 0.549 4.899 4.350 0.000 0.000 0.286 104 T C -0.476 174.222 174.700 -0.002 0.000 0.973 104 T CA -0.612 61.453 62.100 -0.058 0.000 1.035 104 T CB 0.813 69.655 68.868 -0.042 0.000 0.932 104 T HN 0.297 nan 8.240 nan 0.000 0.469 105 V N 2.593 122.527 119.914 0.033 0.000 2.448 105 V HA 0.857 4.978 4.120 0.000 0.000 0.295 105 V C 0.143 176.264 176.094 0.045 0.000 1.025 105 V CA -0.965 61.368 62.300 0.055 0.000 0.859 105 V CB 1.209 33.082 31.823 0.083 0.000 0.988 105 V HN 1.013 nan 8.190 nan 0.000 0.431 106 K N 2.013 122.441 120.400 0.047 0.000 2.443 106 K HA 0.610 4.930 4.320 0.000 0.000 0.252 106 K C 0.251 176.880 176.600 0.048 0.000 0.933 106 K CA -0.743 55.569 56.287 0.041 0.000 0.792 106 K CB 0.977 33.500 32.500 0.037 0.000 1.185 106 K HN 0.717 nan 8.250 nan 0.000 0.425 107 N N 0.721 119.446 118.700 0.042 0.000 2.716 107 N HA -0.214 4.526 4.740 0.000 0.000 0.250 107 N C 1.001 176.546 175.510 0.059 0.000 1.033 107 N CA 2.313 55.389 53.050 0.044 0.000 0.727 107 N CB -1.467 37.044 38.487 0.040 0.000 0.950 107 N HN 2.127 nan 8.380 nan 0.000 0.541 108 G N -2.095 106.745 108.800 0.067 0.000 2.168 108 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 108 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 108 G C -0.055 174.934 174.900 0.148 0.000 0.977 108 G CA 0.985 46.144 45.100 0.099 0.000 0.659 108 G HN 0.448 nan 8.290 nan 0.000 0.533 109 K N -0.340 120.132 120.400 0.120 0.000 2.435 109 K HA 0.594 4.915 4.320 0.000 0.000 0.251 109 K C 0.125 176.790 176.600 0.108 0.000 0.954 109 K CA -1.066 55.307 56.287 0.144 0.000 0.820 109 K CB 1.850 34.417 32.500 0.111 0.000 1.292 109 K HN 0.153 nan 8.250 nan 0.000 0.436 110 I N 2.366 123.004 120.570 0.114 0.000 2.421 110 I HA -0.027 4.143 4.170 0.000 0.000 0.291 110 I C 1.546 177.707 176.117 0.074 0.000 1.089 110 I CA 0.187 61.530 61.300 0.071 0.000 1.354 110 I CB 0.626 38.656 38.000 0.050 0.000 1.413 110 I HN 0.699 nan 8.210 nan 0.000 0.513 111 T N 1.190 115.776 114.554 0.053 0.000 3.057 111 T HA 0.143 4.494 4.350 0.000 0.000 0.254 111 T C 0.476 175.205 174.700 0.048 0.000 1.094 111 T CA 0.047 62.180 62.100 0.055 0.000 1.088 111 T CB 0.279 69.177 68.868 0.051 0.000 0.934 111 T HN 0.633 nan 8.240 nan 0.000 0.497 112 E N 0.897 121.110 120.200 0.022 0.000 2.352 112 E HA 0.365 4.715 4.350 0.000 0.000 0.280 112 E C -1.847 174.697 176.600 -0.094 0.000 0.930 112 E CA -0.760 55.642 56.400 0.003 0.000 0.765 112 E CB 1.814 31.532 29.700 0.029 0.000 1.219 112 E HN 0.574 nan 8.360 nan 0.000 0.434 113 E N 3.836 123.945 120.200 -0.151 0.000 2.256 113 E HA 0.550 4.900 4.350 0.000 0.000 0.268 113 E C -0.954 175.340 176.600 -0.509 0.000 0.877 113 E CA -1.016 55.096 56.400 -0.481 0.000 0.757 113 E CB 2.525 32.007 29.700 -0.364 0.000 1.183 113 E HN 0.280 nan 8.360 nan 0.000 0.418 114 R N 3.442 123.484 120.500 -0.762 0.000 2.532 114 R HA 0.442 4.782 4.340 0.000 0.000 0.297 114 R C -1.657 174.146 176.300 -0.829 0.000 0.984 114 R CA -0.639 55.120 56.100 -0.569 0.000 0.884 114 R CB 1.071 31.162 30.300 -0.349 0.000 1.182 114 R HN 0.490 nan 8.270 nan 0.000 0.442 115 F N 3.503 123.341 119.950 -0.187 0.000 2.443 115 F HA 0.449 4.976 4.527 0.000 0.000 0.335 115 F C -0.651 175.042 175.800 -0.179 0.000 1.104 115 F CA -0.579 57.385 58.000 -0.060 0.000 1.013 115 F CB 1.227 40.204 39.000 -0.038 0.000 1.136 115 F HN 0.358 nan 8.300 nan 0.000 0.470 116 Y N 2.406 122.831 120.300 0.209 0.000 2.364 116 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 116 Y C -0.570 175.479 175.900 0.249 0.000 0.975 116 Y CA -1.224 56.973 58.100 0.162 0.000 1.089 116 Y CB 1.545 40.043 38.460 0.065 0.000 1.192 116 Y HN 0.605 nan 8.280 nan 0.000 0.454 117 Y N 0.000 120.413 120.300 0.189 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 117 Y CA 0.000 58.185 58.100 0.142 0.000 1.940 117 Y CB 0.000 38.526 38.460 0.110 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758