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 3op9_1_A DATA FIRST_RESID 3 DATA SEQUENCE IQHQFAENLS RLKKEHGLKN HQIAELLNVQ TRTVAYYXSG ETKPDIEKLI DATA SEQUENCE RLATYFHLSI DELVGYVQEX XVWNDLSLKQ WLLSLNLRSE EEIAKIKILV DATA SEQUENCE DTVETLYPN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.151 176.117 0.057 0.000 1.063 3 I CA 0.000 61.316 61.300 0.027 0.000 1.566 3 I CB 0.000 38.013 38.000 0.022 0.000 1.214 4 Q N 3.762 123.577 119.800 0.024 0.000 2.288 4 Q HA 0.294 4.634 4.340 -0.000 0.000 0.258 4 Q C -0.040 175.962 176.000 0.004 0.000 0.957 4 Q CA 0.049 55.845 55.803 -0.010 0.000 0.919 4 Q CB 0.452 29.148 28.738 -0.069 0.000 1.185 4 Q HN 0.548 nan 8.270 nan 0.000 0.408 5 H N 1.221 120.349 119.070 0.097 0.000 2.801 5 H HA 0.127 4.683 4.556 -0.000 0.000 0.377 5 H C -0.398 174.992 175.328 0.103 0.000 1.304 5 H CA 0.007 56.125 56.048 0.117 0.000 1.451 5 H CB 0.634 30.478 29.762 0.137 0.000 1.474 5 H HN 0.665 nan 8.280 nan 0.000 0.620 6 Q N 0.936 120.901 119.800 0.274 0.000 2.115 6 Q HA 0.110 4.450 4.340 -0.000 0.000 0.249 6 Q C 0.279 176.423 176.000 0.239 0.000 0.830 6 Q CA -0.347 55.553 55.803 0.161 0.000 1.104 6 Q CB 0.194 28.984 28.738 0.087 0.000 1.207 6 Q HN 0.679 nan 8.270 nan 0.000 0.464 7 F N 1.590 121.729 119.950 0.315 0.000 2.126 7 F HA -0.242 4.285 4.527 0.000 0.000 0.299 7 F C 1.943 177.797 175.800 0.091 0.000 1.096 7 F CA 1.984 60.074 58.000 0.150 0.000 1.255 7 F CB -0.042 39.008 39.000 0.083 0.000 0.997 7 F HN 0.190 nan 8.300 nan 0.000 0.479 8 A N -0.162 122.638 122.820 -0.034 0.000 1.898 8 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 8 A C 2.271 179.744 177.584 -0.184 0.000 1.181 8 A CA 1.631 53.558 52.037 -0.183 0.000 0.620 8 A CB -1.035 17.984 19.000 0.031 0.000 0.819 8 A HN 0.592 nan 8.150 nan 0.000 0.442 9 E N -0.052 120.095 120.200 -0.088 0.000 2.077 9 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 9 E C 1.662 178.197 176.600 -0.109 0.000 0.989 9 E CA 1.415 57.772 56.400 -0.072 0.000 0.800 9 E CB -0.141 29.541 29.700 -0.030 0.000 0.746 9 E HN 0.554 nan 8.360 nan 0.000 0.452 10 N N 0.658 119.282 118.700 -0.128 0.000 2.142 10 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 10 N C 1.811 177.174 175.510 -0.245 0.000 1.023 10 N CA 0.721 53.686 53.050 -0.142 0.000 0.852 10 N CB -0.409 38.034 38.487 -0.073 0.000 0.998 10 N HN 0.184 nan 8.380 nan 0.000 0.424 11 L N 0.936 121.914 121.223 -0.409 0.000 2.093 11 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 11 L C 1.979 178.702 176.870 -0.245 0.000 1.085 11 L CA 1.418 56.005 54.840 -0.422 0.000 0.755 11 L CB -0.710 40.937 42.059 -0.686 0.000 0.904 11 L HN -0.003 nan 8.230 nan 0.000 0.435 12 S N -0.589 114.995 115.700 -0.193 0.000 2.368 12 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 12 S C 2.093 176.643 174.600 -0.082 0.000 1.030 12 S CA 1.445 59.582 58.200 -0.106 0.000 0.999 12 S CB -0.357 62.797 63.200 -0.077 0.000 0.844 12 S HN 0.463 nan 8.310 nan 0.000 0.459 13 R N 0.745 121.188 120.500 -0.095 0.000 2.090 13 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 13 R C 2.117 178.380 176.300 -0.060 0.000 1.110 13 R CA 0.770 56.831 56.100 -0.066 0.000 0.973 13 R CB -0.261 30.003 30.300 -0.061 0.000 0.869 13 R HN 0.341 nan 8.270 nan 0.000 0.440 14 L N 0.956 122.097 121.223 -0.136 0.000 2.017 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 14 L C 2.750 179.626 176.870 0.011 0.000 1.073 14 L CA 1.536 56.274 54.840 -0.170 0.000 0.745 14 L CB -0.482 41.158 42.059 -0.698 0.000 0.894 14 L HN 0.220 nan 8.230 nan 0.000 0.432 15 K N 0.812 121.194 120.400 -0.029 0.000 2.063 15 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 15 K C 2.218 178.862 176.600 0.074 0.000 1.048 15 K CA 1.823 58.139 56.287 0.050 0.000 0.928 15 K CB -0.020 32.483 32.500 0.005 0.000 0.713 15 K HN 0.177 nan 8.250 nan 0.000 0.442 16 K N 0.791 121.211 120.400 0.035 0.000 2.001 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 16 K C 1.743 178.367 176.600 0.040 0.000 1.048 16 K CA 1.611 57.915 56.287 0.028 0.000 0.932 16 K CB 0.007 32.508 32.500 0.003 0.000 0.715 16 K HN 0.192 nan 8.250 nan 0.000 0.437 17 E N -0.553 119.670 120.200 0.039 0.000 2.268 17 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 17 E C 1.551 178.119 176.600 -0.054 0.000 0.995 17 E CA 0.698 57.088 56.400 -0.016 0.000 0.836 17 E CB 0.056 29.728 29.700 -0.048 0.000 0.763 17 E HN 0.502 nan 8.360 nan 0.000 0.491 18 H N -0.776 118.334 119.070 0.066 0.000 2.551 18 H HA 0.114 4.670 4.556 -0.000 0.000 0.271 18 H C 1.089 176.471 175.328 0.089 0.000 0.984 18 H CA 0.605 56.725 56.048 0.120 0.000 1.164 18 H CB 1.016 30.929 29.762 0.253 0.000 1.437 18 H HN 0.261 nan 8.280 nan 0.000 0.550 19 G N 1.734 110.620 108.800 0.143 0.000 2.249 19 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 19 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 19 G C 0.153 175.102 174.900 0.082 0.000 1.036 19 G CA 0.182 45.334 45.100 0.087 0.000 0.824 19 G HN 0.232 nan 8.290 nan 0.000 0.504 20 L N -0.418 120.866 121.223 0.101 0.000 2.418 20 L HA 0.508 4.847 4.340 -0.000 0.000 0.265 20 L C 0.807 177.662 176.870 -0.025 0.000 1.143 20 L CA -0.600 54.262 54.840 0.037 0.000 0.809 20 L CB 0.748 42.847 42.059 0.066 0.000 1.124 20 L HN -0.035 nan 8.230 nan 0.000 0.456 21 K N 1.356 121.683 120.400 -0.123 0.000 2.156 21 K HA 0.270 4.590 4.320 -0.000 0.000 0.250 21 K C 0.297 176.778 176.600 -0.198 0.000 0.955 21 K CA -0.841 55.353 56.287 -0.155 0.000 0.855 21 K CB 1.286 33.648 32.500 -0.230 0.000 1.101 21 K HN 0.388 nan 8.250 nan 0.000 0.434 22 N N 1.702 120.341 118.700 -0.102 0.000 2.137 22 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 22 N C 1.621 177.077 175.510 -0.089 0.000 1.017 22 N CA 1.423 54.428 53.050 -0.075 0.000 0.859 22 N CB -0.409 38.050 38.487 -0.046 0.000 1.002 22 N HN 0.657 nan 8.380 nan 0.000 0.428 23 H N -0.000 119.045 119.070 -0.041 0.000 2.457 23 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 23 H C 1.279 176.580 175.328 -0.046 0.000 1.064 23 H CA 0.931 56.951 56.048 -0.046 0.000 1.330 23 H CB -0.134 29.604 29.762 -0.040 0.000 1.395 23 H HN 0.324 nan 8.280 nan 0.000 0.541 24 Q N 0.630 120.112 119.800 -0.530 0.000 2.079 24 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 24 Q C 2.641 178.521 176.000 -0.199 0.000 0.974 24 Q CA 1.418 57.035 55.803 -0.310 0.000 0.840 24 Q CB 0.178 28.711 28.738 -0.342 0.000 0.898 24 Q HN 0.490 nan 8.270 nan 0.000 0.430 25 I N 0.658 121.125 120.570 -0.171 0.000 2.315 25 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 25 I C 2.402 178.478 176.117 -0.067 0.000 1.117 25 I CA 0.826 62.053 61.300 -0.121 0.000 1.404 25 I CB -0.355 37.628 38.000 -0.028 0.000 1.071 25 I HN 0.143 nan 8.210 nan 0.000 0.419 26 A N 0.531 123.323 122.820 -0.047 0.000 1.902 26 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 26 A C 2.194 179.766 177.584 -0.021 0.000 1.181 26 A CA 1.810 53.833 52.037 -0.023 0.000 0.623 26 A CB -0.550 18.438 19.000 -0.021 0.000 0.818 26 A HN 0.398 nan 8.150 nan 0.000 0.443 27 E N -0.796 119.389 120.200 -0.024 0.000 2.077 27 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 27 E C 1.900 178.469 176.600 -0.052 0.000 0.989 27 E CA 1.176 57.564 56.400 -0.021 0.000 0.800 27 E CB -0.233 29.467 29.700 0.000 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 L N 0.284 121.444 121.223 -0.105 0.000 2.083 28 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 28 L C 1.636 178.461 176.870 -0.075 0.000 1.083 28 L CA 1.670 56.423 54.840 -0.145 0.000 0.752 28 L CB 0.025 41.903 42.059 -0.302 0.000 0.899 28 L HN 0.126 nan 8.230 nan 0.000 0.433 29 L N -0.965 120.238 121.223 -0.033 0.000 2.607 29 L HA 0.184 4.523 4.340 -0.000 0.000 0.228 29 L C 0.222 177.104 176.870 0.021 0.000 1.123 29 L CA 0.019 54.870 54.840 0.017 0.000 0.890 29 L CB -0.463 41.650 42.059 0.090 0.000 1.103 29 L HN 0.327 nan 8.230 nan 0.000 0.468 30 N N 0.158 118.860 118.700 0.003 0.000 2.714 30 N HA -0.153 4.587 4.740 -0.000 0.000 0.253 30 N C -0.509 175.007 175.510 0.010 0.000 1.024 30 N CA 0.661 53.713 53.050 0.004 0.000 0.726 30 N CB -0.997 37.492 38.487 0.004 0.000 0.908 30 N HN 0.319 nan 8.380 nan 0.000 0.542 31 V N -3.694 116.222 119.914 0.004 0.000 3.158 31 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 31 V C 0.317 176.388 176.094 -0.039 0.000 1.181 31 V CA -1.151 61.142 62.300 -0.012 0.000 1.054 31 V CB 1.835 33.649 31.823 -0.016 0.000 1.085 31 V HN 0.131 nan 8.190 nan 0.000 0.446 32 Q N 0.125 119.889 119.800 -0.061 0.000 2.421 32 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 32 Q C 1.132 177.063 176.000 -0.116 0.000 1.013 32 Q CA 0.535 56.291 55.803 -0.078 0.000 0.895 32 Q CB 0.987 29.674 28.738 -0.086 0.000 1.271 32 Q HN 0.879 nan 8.270 nan 0.000 0.460 33 T N 1.130 115.628 114.554 -0.094 0.000 2.759 33 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 33 T C 1.623 176.199 174.700 -0.205 0.000 1.042 33 T CA 1.414 63.452 62.100 -0.103 0.000 1.140 33 T CB -0.086 68.757 68.868 -0.041 0.000 0.864 33 T HN 0.526 nan 8.240 nan 0.000 0.455 34 R N 0.560 120.911 120.500 -0.250 0.000 2.105 34 R HA -0.118 4.221 4.340 -0.000 0.000 0.239 34 R C 2.268 178.162 176.300 -0.678 0.000 1.135 34 R CA 1.705 57.532 56.100 -0.454 0.000 0.967 34 R CB -0.474 29.610 30.300 -0.360 0.000 0.861 34 R HN 0.262 nan 8.270 nan 0.000 0.442 35 T N 0.236 114.529 114.554 -0.434 0.000 2.821 35 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 35 T C 1.756 176.052 174.700 -0.674 0.000 1.046 35 T CA 1.307 63.145 62.100 -0.438 0.000 1.139 35 T CB -0.031 68.639 68.868 -0.330 0.000 0.871 35 T HN 0.047 nan 8.240 nan 0.000 0.454 36 V N 1.657 121.259 119.914 -0.519 0.000 2.427 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 36 V C 2.849 178.829 176.094 -0.189 0.000 1.051 36 V CA 1.538 63.623 62.300 -0.358 0.000 1.048 36 V CB -1.146 30.596 31.823 -0.133 0.000 0.666 36 V HN 0.511 nan 8.190 nan 0.000 0.456 37 A N -0.622 122.045 122.820 -0.254 0.000 1.908 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 37 A C 2.067 179.628 177.584 -0.038 0.000 1.181 37 A CA 2.047 53.976 52.037 -0.180 0.000 0.627 37 A CB -0.732 18.092 19.000 -0.293 0.000 0.818 37 A HN 0.566 nan 8.150 nan 0.000 0.445 38 Y N -1.372 118.895 120.300 -0.056 0.000 2.293 38 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 38 Y C 1.105 177.091 175.900 0.143 0.000 1.137 38 Y CA -0.582 57.525 58.100 0.012 0.000 1.202 38 Y CB -1.187 37.265 38.460 -0.014 0.000 0.990 38 Y HN 0.280 nan 8.280 nan 0.000 0.537 42 G N 1.555 110.451 108.800 0.160 0.000 2.148 42 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 42 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 42 G C 0.251 175.246 174.900 0.158 0.000 0.981 42 G CA 0.559 45.764 45.100 0.175 0.000 0.670 42 G HN 0.603 nan 8.290 nan 0.000 0.528 43 E N -0.448 119.842 120.200 0.149 0.000 2.489 43 E HA 0.305 4.655 4.350 -0.000 0.000 0.193 43 E C 0.726 177.367 176.600 0.068 0.000 1.057 43 E CA 0.883 57.316 56.400 0.055 0.000 0.866 43 E CB 0.420 30.085 29.700 -0.059 0.000 0.916 43 E HN 0.300 nan 8.360 nan 0.000 0.500 44 T N -0.495 114.187 114.554 0.213 0.000 2.893 44 T HA 0.335 4.684 4.350 -0.000 0.000 0.337 44 T C -1.817 173.118 174.700 0.391 0.000 1.587 44 T CA -0.846 61.404 62.100 0.250 0.000 1.066 44 T CB 1.056 70.075 68.868 0.252 0.000 1.414 44 T HN -0.171 nan 8.240 nan 0.000 0.488 45 K N 2.981 123.539 120.400 0.264 0.000 2.318 45 K HA 0.724 5.044 4.320 -0.000 0.000 0.249 45 K C -2.426 174.157 176.600 -0.028 0.000 0.942 45 K CA -1.802 54.542 56.287 0.096 0.000 0.808 45 K CB 1.518 34.009 32.500 -0.015 0.000 1.189 45 K HN 0.342 nan 8.250 nan 0.000 0.428 46 P HA 0.116 nan 4.420 nan 0.000 0.279 46 P C -1.132 176.024 177.300 -0.240 0.000 1.252 46 P CA -0.502 62.393 63.100 -0.342 0.000 0.811 46 P CB 0.636 31.926 31.700 -0.684 0.000 1.035 47 D N -0.048 120.279 120.400 -0.121 0.000 2.411 47 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 47 D C 1.437 177.652 176.300 -0.141 0.000 1.201 47 D CA -0.675 53.258 54.000 -0.111 0.000 0.996 47 D CB 0.304 41.074 40.800 -0.050 0.000 1.101 47 D HN 0.304 nan 8.370 nan 0.000 0.504 48 I N -0.376 120.122 120.570 -0.121 0.000 2.248 48 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 48 I C 1.540 177.604 176.117 -0.089 0.000 1.107 48 I CA 1.502 62.731 61.300 -0.118 0.000 1.373 48 I CB 0.065 38.010 38.000 -0.091 0.000 1.055 48 I HN 0.297 nan 8.210 nan 0.000 0.418 49 E N 1.026 121.189 120.200 -0.062 0.000 2.106 49 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 49 E C 2.115 178.694 176.600 -0.036 0.000 0.984 49 E CA 1.183 57.561 56.400 -0.038 0.000 0.806 49 E CB -0.180 29.508 29.700 -0.021 0.000 0.750 49 E HN 0.589 nan 8.360 nan 0.000 0.458 50 K N 0.441 120.812 120.400 -0.048 0.000 2.103 50 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 50 K C 2.364 178.922 176.600 -0.071 0.000 1.052 50 K CA 0.529 56.793 56.287 -0.038 0.000 0.945 50 K CB -0.090 32.398 32.500 -0.019 0.000 0.722 50 K HN 0.052 nan 8.250 nan 0.000 0.443 51 L N 0.760 121.895 121.223 -0.145 0.000 2.083 51 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 51 L C 2.277 179.122 176.870 -0.041 0.000 1.083 51 L CA 1.128 55.881 54.840 -0.145 0.000 0.752 51 L CB -0.340 41.581 42.059 -0.231 0.000 0.899 51 L HN 0.159 nan 8.230 nan 0.000 0.433 52 I N -0.684 119.863 120.570 -0.038 0.000 2.315 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 52 I C 2.726 178.854 176.117 0.018 0.000 1.117 52 I CA 1.129 62.426 61.300 -0.006 0.000 1.404 52 I CB -0.222 37.770 38.000 -0.014 0.000 1.071 52 I HN 0.176 nan 8.210 nan 0.000 0.419 53 R N 0.431 120.938 120.500 0.012 0.000 2.081 53 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 53 R C 2.296 178.622 176.300 0.043 0.000 1.131 53 R CA 1.238 57.349 56.100 0.018 0.000 0.960 53 R CB -0.351 29.951 30.300 0.003 0.000 0.856 53 R HN 0.340 nan 8.270 nan 0.000 0.436 54 L N -0.014 121.258 121.223 0.082 0.000 2.056 54 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 54 L C 2.682 179.708 176.870 0.261 0.000 1.078 54 L CA 1.143 56.102 54.840 0.197 0.000 0.749 54 L CB -0.536 41.697 42.059 0.290 0.000 0.901 54 L HN 0.223 nan 8.230 nan 0.000 0.433 55 A N -0.494 122.430 122.820 0.174 0.000 1.933 55 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 55 A C 2.360 180.011 177.584 0.112 0.000 1.175 55 A CA 2.282 54.416 52.037 0.162 0.000 0.628 55 A CB -0.844 18.216 19.000 0.101 0.000 0.814 55 A HN 0.380 nan 8.150 nan 0.000 0.444 56 T N -1.746 112.847 114.554 0.064 0.000 2.777 56 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 56 T C 1.794 176.420 174.700 -0.123 0.000 1.040 56 T CA 1.560 63.671 62.100 0.019 0.000 1.141 56 T CB -0.408 68.476 68.868 0.026 0.000 0.868 56 T HN 0.566 nan 8.240 nan 0.000 0.444 57 Y N 0.905 121.044 120.300 -0.268 0.000 2.181 57 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 57 Y C 1.423 176.884 175.900 -0.731 0.000 1.146 57 Y CA 1.255 59.043 58.100 -0.519 0.000 1.164 57 Y CB -0.324 37.754 38.460 -0.637 0.000 0.982 57 Y HN 0.179 nan 8.280 nan 0.000 0.515 58 F N -0.490 119.308 119.950 -0.253 0.000 2.765 58 F HA 0.140 4.666 4.527 -0.000 0.000 0.302 58 F C 0.270 175.970 175.800 -0.167 0.000 1.111 58 F CA 0.333 58.183 58.000 -0.250 0.000 1.359 58 F CB -0.481 38.492 39.000 -0.045 0.000 1.097 58 F HN 0.097 nan 8.300 nan 0.000 0.577 59 H N 0.134 119.263 119.070 0.097 0.000 2.748 59 H HA -0.132 4.424 4.556 -0.000 0.000 0.322 59 H C -0.353 175.034 175.328 0.098 0.000 1.208 59 H CA 0.280 56.368 56.048 0.067 0.000 1.151 59 H CB -1.981 27.801 29.762 0.034 0.000 1.505 59 H HN 0.245 nan 8.280 nan 0.000 0.429 60 L N 0.085 121.426 121.223 0.197 0.000 2.323 60 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 60 L C 0.882 177.824 176.870 0.120 0.000 1.012 60 L CA -0.884 54.049 54.840 0.155 0.000 0.820 60 L CB 1.973 44.127 42.059 0.157 0.000 1.334 60 L HN 0.281 nan 8.230 nan 0.000 0.427 61 S N 0.164 115.922 115.700 0.097 0.000 2.593 61 S HA 0.289 4.759 4.470 -0.000 0.000 0.269 61 S C 1.074 175.723 174.600 0.080 0.000 1.334 61 S CA -0.573 57.676 58.200 0.081 0.000 1.015 61 S CB 0.831 64.076 63.200 0.075 0.000 0.912 61 S HN 0.537 nan 8.310 nan 0.000 0.541 62 I N 0.924 121.529 120.570 0.058 0.000 2.286 62 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 62 I C 1.815 177.967 176.117 0.059 0.000 1.115 62 I CA 1.518 62.841 61.300 0.038 0.000 1.392 62 I CB -0.671 37.322 38.000 -0.011 0.000 1.065 62 I HN 0.678 nan 8.210 nan 0.000 0.418 63 D N 0.850 121.302 120.400 0.087 0.000 2.104 63 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 63 D C 2.091 178.474 176.300 0.139 0.000 0.994 63 D CA 1.286 55.378 54.000 0.153 0.000 0.830 63 D CB -0.082 40.832 40.800 0.189 0.000 0.959 63 D HN 0.363 nan 8.370 nan 0.000 0.452 64 E N -0.103 120.161 120.200 0.107 0.000 2.051 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 64 E C 2.001 178.662 176.600 0.102 0.000 0.991 64 E CA 0.439 56.894 56.400 0.092 0.000 0.799 64 E CB -0.121 29.626 29.700 0.080 0.000 0.748 64 E HN 0.137 nan 8.360 nan 0.000 0.449 65 L N 0.970 122.261 121.223 0.112 0.000 2.043 65 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 65 L C 2.298 179.302 176.870 0.224 0.000 1.075 65 L CA 1.710 56.638 54.840 0.146 0.000 0.752 65 L CB -0.389 41.769 42.059 0.164 0.000 0.891 65 L HN 0.164 nan 8.230 nan 0.000 0.432 66 V N -2.920 117.107 119.914 0.188 0.000 3.608 66 V HA 0.441 4.561 4.120 -0.000 0.000 0.269 66 V C 1.431 177.671 176.094 0.243 0.000 1.245 66 V CA 0.358 62.792 62.300 0.225 0.000 1.138 66 V CB -0.865 30.974 31.823 0.025 0.000 0.841 66 V HN 0.671 nan 8.190 nan 0.000 0.451 67 G N 0.040 108.954 108.800 0.189 0.000 2.225 67 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 67 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 67 G C -0.294 174.718 174.900 0.186 0.000 1.060 67 G CA 0.450 45.646 45.100 0.160 0.000 0.833 67 G HN 1.076 nan 8.290 nan 0.000 0.498 68 Y N 0.678 121.023 120.300 0.075 0.000 2.336 68 Y HA 0.546 5.096 4.550 -0.000 0.000 0.335 68 Y C 0.493 176.420 175.900 0.045 0.000 1.046 68 Y CA -0.446 57.690 58.100 0.060 0.000 1.198 68 Y CB 1.288 39.770 38.460 0.036 0.000 1.182 68 Y HN 0.796 nan 8.280 nan 0.000 0.502 69 V N 3.735 123.267 119.914 -0.636 0.000 3.040 69 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 69 V C -1.212 174.470 176.094 -0.687 0.000 1.115 69 V CA -1.029 60.967 62.300 -0.507 0.000 0.998 69 V CB 1.907 33.603 31.823 -0.212 0.000 1.042 69 V HN 0.822 nan 8.190 nan 0.000 0.433 70 Q N 1.262 120.829 119.800 -0.388 0.000 2.378 70 Q HA 0.916 5.256 4.340 -0.000 0.000 0.276 70 Q C -0.870 175.063 176.000 -0.113 0.000 1.083 70 Q CA -0.750 54.905 55.803 -0.247 0.000 0.856 70 Q CB 2.902 31.579 28.738 -0.102 0.000 1.383 70 Q HN 0.889 nan 8.270 nan 0.000 0.458 75 W N 4.358 125.671 121.300 0.022 0.000 2.253 75 W HA 0.493 5.154 4.660 0.001 0.000 0.322 75 W C 1.411 177.942 176.519 0.020 0.000 1.342 75 W CA 0.200 57.560 57.345 0.025 0.000 1.218 75 W CB 0.714 30.192 29.460 0.030 0.000 1.205 75 W HN 0.726 nan 8.180 nan 0.000 0.551 76 N N 1.360 120.177 118.700 0.196 0.000 2.188 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 76 N C -0.192 175.418 175.510 0.167 0.000 1.018 76 N CA 1.242 54.375 53.050 0.138 0.000 0.858 76 N CB -0.094 38.439 38.487 0.077 0.000 0.989 76 N HN 0.372 nan 8.380 nan 0.000 0.426 77 D N -0.227 120.319 120.400 0.244 0.000 2.549 77 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 77 D C 0.602 177.000 176.300 0.164 0.000 1.153 77 D CA -0.344 53.761 54.000 0.176 0.000 0.861 77 D CB 1.212 42.095 40.800 0.138 0.000 1.207 77 D HN -0.141 nan 8.370 nan 0.000 0.543 78 L N 2.430 123.693 121.223 0.066 0.000 2.313 78 L HA -0.054 4.285 4.340 -0.000 0.000 0.214 78 L C 2.216 179.032 176.870 -0.091 0.000 1.119 78 L CA 0.796 55.610 54.840 -0.045 0.000 0.809 78 L CB -0.213 41.826 42.059 -0.032 0.000 0.933 78 L HN 0.440 nan 8.230 nan 0.000 0.449 79 S N -0.027 115.660 115.700 -0.022 0.000 2.423 79 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 79 S C 1.868 176.476 174.600 0.013 0.000 1.014 79 S CA 0.718 58.914 58.200 -0.006 0.000 0.965 79 S CB -0.448 62.760 63.200 0.013 0.000 0.785 79 S HN 0.381 nan 8.310 nan 0.000 0.495 80 L N 0.942 122.171 121.223 0.010 0.000 2.109 80 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 80 L C 2.919 179.714 176.870 -0.125 0.000 1.086 80 L CA 1.477 56.354 54.840 0.062 0.000 0.760 80 L CB -0.467 41.714 42.059 0.204 0.000 0.910 80 L HN 0.341 nan 8.230 nan 0.000 0.437 81 K N 0.193 120.236 120.400 -0.596 0.000 2.097 81 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 81 K C 2.188 178.547 176.600 -0.402 0.000 1.049 81 K CA 1.465 57.161 56.287 -0.984 0.000 0.933 81 K CB 0.014 31.696 32.500 -1.364 0.000 0.717 81 K HN 0.262 nan 8.250 nan 0.000 0.442 82 Q N -0.548 119.113 119.800 -0.232 0.000 2.079 82 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 82 Q C 1.850 177.828 176.000 -0.038 0.000 0.974 82 Q CA 1.736 57.470 55.803 -0.114 0.000 0.840 82 Q CB -0.258 28.443 28.738 -0.062 0.000 0.898 82 Q HN 0.500 nan 8.270 nan 0.000 0.430 83 W N 0.646 121.870 121.300 -0.127 0.000 2.355 83 W HA -0.236 4.424 4.660 -0.000 0.000 0.309 83 W C 1.756 178.234 176.519 -0.068 0.000 1.206 83 W CA 1.287 58.587 57.345 -0.075 0.000 1.284 83 W CB -0.449 28.983 29.460 -0.047 0.000 1.145 83 W HN 0.286 nan 8.180 nan 0.000 0.502 84 L N 0.725 121.904 121.223 -0.073 0.000 2.017 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 84 L C 2.450 179.146 176.870 -0.291 0.000 1.073 84 L CA 2.086 56.781 54.840 -0.243 0.000 0.745 84 L CB -1.609 40.454 42.059 0.006 0.000 0.894 84 L HN 0.200 nan 8.230 nan 0.000 0.432 85 L N -0.573 120.521 121.223 -0.215 0.000 2.079 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 85 L C 2.710 179.461 176.870 -0.199 0.000 1.081 85 L CA 2.168 56.902 54.840 -0.176 0.000 0.752 85 L CB -0.940 41.031 42.059 -0.146 0.000 0.896 85 L HN 0.563 nan 8.230 nan 0.000 0.433 86 S N -1.086 114.466 115.700 -0.248 0.000 2.442 86 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 86 S C 1.961 176.387 174.600 -0.290 0.000 1.007 86 S CA 1.246 59.303 58.200 -0.239 0.000 0.965 86 S CB -0.971 62.092 63.200 -0.228 0.000 0.773 86 S HN 0.565 nan 8.310 nan 0.000 0.504 87 L N 1.433 122.415 121.223 -0.402 0.000 2.275 87 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 87 L C 2.152 178.905 176.870 -0.196 0.000 1.119 87 L CA 0.761 55.394 54.840 -0.346 0.000 0.790 87 L CB -0.733 41.076 42.059 -0.415 0.000 0.919 87 L HN 0.390 nan 8.230 nan 0.000 0.443 88 N N 0.098 118.701 118.700 -0.163 0.000 2.512 88 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 88 N C 1.586 177.045 175.510 -0.086 0.000 1.073 88 N CA 0.855 53.842 53.050 -0.105 0.000 0.911 88 N CB 0.124 38.559 38.487 -0.087 0.000 0.964 88 N HN 0.251 nan 8.380 nan 0.000 0.447 89 L N 0.725 121.890 121.223 -0.096 0.000 2.395 89 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 89 L C 0.960 177.793 176.870 -0.062 0.000 1.130 89 L CA 0.804 55.601 54.840 -0.072 0.000 0.826 89 L CB -0.150 41.867 42.059 -0.071 0.000 0.941 89 L HN -0.057 nan 8.230 nan 0.000 0.451 90 R N 0.074 120.530 120.500 -0.074 0.000 2.531 90 R HA 0.290 4.630 4.340 -0.000 0.000 0.273 90 R C 0.692 176.967 176.300 -0.041 0.000 1.070 90 R CA -0.071 55.995 56.100 -0.056 0.000 1.112 90 R CB 0.328 30.588 30.300 -0.067 0.000 1.049 90 R HN 0.216 nan 8.270 nan 0.000 0.508 91 S N -0.491 115.192 115.700 -0.029 0.000 2.600 91 S HA -0.021 4.449 4.470 -0.000 0.000 0.265 91 S C 1.165 175.753 174.600 -0.020 0.000 1.325 91 S CA -0.403 57.784 58.200 -0.021 0.000 1.002 91 S CB 1.086 64.277 63.200 -0.014 0.000 0.921 91 S HN 0.713 nan 8.310 nan 0.000 0.554 92 E N 0.611 120.801 120.200 -0.016 0.000 2.153 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 92 E C 1.329 177.924 176.600 -0.008 0.000 0.988 92 E CA 1.431 57.823 56.400 -0.013 0.000 0.811 92 E CB -0.194 29.500 29.700 -0.010 0.000 0.746 92 E HN 0.774 nan 8.360 nan 0.000 0.466 93 E N 0.676 120.873 120.200 -0.006 0.000 2.110 93 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 93 E C 1.952 178.553 176.600 0.001 0.000 0.988 93 E CA 1.216 57.615 56.400 -0.001 0.000 0.804 93 E CB -0.014 29.686 29.700 -0.001 0.000 0.745 93 E HN 0.284 nan 8.360 nan 0.000 0.458 94 E N -0.006 120.193 120.200 -0.002 0.000 2.107 94 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 94 E C 2.019 178.620 176.600 0.001 0.000 0.982 94 E CA 0.446 56.846 56.400 0.001 0.000 0.809 94 E CB -0.042 29.656 29.700 -0.003 0.000 0.756 94 E HN 0.250 nan 8.360 nan 0.000 0.459 95 I N 1.202 121.766 120.570 -0.009 0.000 2.315 95 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 95 I C 2.374 178.494 176.117 0.004 0.000 1.117 95 I CA 0.894 62.188 61.300 -0.010 0.000 1.404 95 I CB -1.356 36.630 38.000 -0.023 0.000 1.071 95 I HN -0.069 nan 8.210 nan 0.000 0.419 96 A N 0.961 123.783 122.820 0.004 0.000 1.940 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 96 A C 2.369 179.963 177.584 0.017 0.000 1.176 96 A CA 1.669 53.711 52.037 0.009 0.000 0.631 96 A CB -0.481 18.523 19.000 0.006 0.000 0.814 96 A HN 0.368 nan 8.150 nan 0.000 0.446 97 K N -0.614 119.797 120.400 0.018 0.000 2.057 97 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 97 K C 1.788 178.410 176.600 0.036 0.000 1.050 97 K CA 1.402 57.704 56.287 0.025 0.000 0.935 97 K CB -0.321 32.194 32.500 0.025 0.000 0.715 97 K HN 0.521 nan 8.250 nan 0.000 0.439 98 I N 1.411 122.005 120.570 0.041 0.000 2.226 98 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 98 I C 2.544 178.698 176.117 0.062 0.000 1.100 98 I CA 1.212 62.550 61.300 0.063 0.000 1.374 98 I CB -0.169 37.874 38.000 0.071 0.000 1.057 98 I HN 0.153 nan 8.210 nan 0.000 0.413 99 K N 1.524 121.951 120.400 0.045 0.000 2.063 99 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 99 K C 2.112 178.736 176.600 0.040 0.000 1.048 99 K CA 1.622 57.934 56.287 0.042 0.000 0.928 99 K CB -0.119 32.399 32.500 0.029 0.000 0.713 99 K HN 0.243 nan 8.250 nan 0.000 0.442 100 I N 1.055 121.645 120.570 0.034 0.000 2.226 100 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 100 I C 2.321 178.460 176.117 0.037 0.000 1.100 100 I CA 0.550 61.868 61.300 0.030 0.000 1.374 100 I CB -0.248 37.766 38.000 0.024 0.000 1.057 100 I HN 0.234 nan 8.210 nan 0.000 0.413 101 L N 0.445 121.696 121.223 0.046 0.000 1.994 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 101 L C 2.387 179.294 176.870 0.061 0.000 1.071 101 L CA 1.895 56.767 54.840 0.054 0.000 0.745 101 L CB -0.511 41.585 42.059 0.061 0.000 0.892 101 L HN -0.024 nan 8.230 nan 0.000 0.431 102 V N -0.112 119.842 119.914 0.068 0.000 2.358 102 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 102 V C 2.295 178.426 176.094 0.060 0.000 1.047 102 V CA 1.837 64.181 62.300 0.073 0.000 1.035 102 V CB -0.820 31.056 31.823 0.088 0.000 0.658 102 V HN 0.442 nan 8.190 nan 0.000 0.452 103 D N 0.005 120.434 120.400 0.048 0.000 2.123 103 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 103 D C 2.293 178.609 176.300 0.027 0.000 0.992 103 D CA 1.896 55.916 54.000 0.034 0.000 0.833 103 D CB -0.422 40.393 40.800 0.025 0.000 0.954 103 D HN 0.383 nan 8.370 nan 0.000 0.455 104 T N 0.393 114.963 114.554 0.028 0.000 2.708 104 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 104 T C 2.235 176.948 174.700 0.021 0.000 1.037 104 T CA 0.827 62.936 62.100 0.016 0.000 1.146 104 T CB -0.332 68.549 68.868 0.022 0.000 0.865 104 T HN -0.028 nan 8.240 nan 0.000 0.435 105 V N 1.461 121.414 119.914 0.064 0.000 2.358 105 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 105 V C 2.470 178.631 176.094 0.113 0.000 1.047 105 V CA 1.601 63.978 62.300 0.128 0.000 1.035 105 V CB -0.576 31.335 31.823 0.147 0.000 0.658 105 V HN 0.546 nan 8.190 nan 0.000 0.452 106 E N -0.214 120.030 120.200 0.073 0.000 2.110 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 106 E C 2.276 178.889 176.600 0.020 0.000 0.988 106 E CA 1.760 58.195 56.400 0.057 0.000 0.804 106 E CB -0.233 29.494 29.700 0.045 0.000 0.745 106 E HN 0.567 nan 8.360 nan 0.000 0.458 107 T N 1.231 115.780 114.554 -0.008 0.000 2.777 107 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 107 T C 1.908 176.543 174.700 -0.108 0.000 1.040 107 T CA 0.696 62.771 62.100 -0.043 0.000 1.141 107 T CB -0.039 68.804 68.868 -0.042 0.000 0.868 107 T HN 0.083 nan 8.240 nan 0.000 0.444 108 L N -0.911 120.198 121.223 -0.190 0.000 2.131 108 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 108 L C 0.317 176.820 176.870 -0.611 0.000 1.087 108 L CA 1.043 55.598 54.840 -0.475 0.000 0.767 108 L CB -0.045 41.582 42.059 -0.721 0.000 0.917 108 L HN 0.289 nan 8.230 nan 0.000 0.441 109 Y N -0.882 119.421 120.300 0.005 0.000 2.511 109 Y HA 0.322 4.871 4.550 -0.002 0.000 0.356 109 Y C -2.230 173.672 175.900 0.004 0.000 1.002 109 Y CA -3.373 54.730 58.100 0.003 0.000 1.127 109 Y CB -0.365 38.096 38.460 0.003 0.000 1.137 109 Y HN -0.072 nan 8.280 nan 0.000 0.652 110 P HA 0.001 nan 4.420 nan 0.000 0.261 110 P C 0.095 177.435 177.300 0.066 0.000 1.203 110 P CA 0.269 63.406 63.100 0.061 0.000 0.767 110 P CB 0.432 32.149 31.700 0.029 0.000 0.785 111 N N 0.000 118.735 118.700 0.059 0.000 1.763 111 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 111 N CA 0.000 53.075 53.050 0.042 0.000 0.885 111 N CB 0.000 38.506 38.487 0.031 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667