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 2eis_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETRXVYPVFP GETNHYGTLF GGTVLAWXDQ AAFVAATRHA RKKVVTVHAD DATA SEQUENCE AVDFKRPVPL GAIVELVARL KEVGRTSXRV EVEXWVEPVK EGEEAYLAAR DATA SEQUENCE GGFVLVAVDE RGRPSPVPPL E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.004 0.000 1.382 3 E CA 0.000 56.405 56.400 0.008 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 4 T N 3.810 118.370 114.554 0.010 0.000 2.817 4 T HA 0.506 4.870 4.350 0.023 0.000 0.293 4 T C -0.018 174.683 174.700 0.002 0.000 0.964 4 T CA -0.189 61.914 62.100 0.006 0.000 1.085 4 T CB 0.834 69.711 68.868 0.016 0.000 0.921 4 T HN 0.328 nan 8.240 nan 0.000 0.502 8 Y N 3.025 123.139 120.300 -0.310 0.000 2.524 8 Y HA 0.749 5.312 4.550 0.023 0.000 0.347 8 Y C -2.725 173.011 175.900 -0.273 0.000 1.005 8 Y CA -2.497 55.369 58.100 -0.389 0.000 1.025 8 Y CB 2.782 40.799 38.460 -0.738 0.000 1.275 8 Y HN 0.394 nan 8.280 nan 0.000 0.460 9 P HA 0.314 nan 4.420 nan 0.000 0.292 9 P C -1.077 176.003 177.300 -0.367 0.000 1.283 9 P CA -0.557 62.350 63.100 -0.322 0.000 0.835 9 P CB 1.356 32.693 31.700 -0.606 0.000 1.017 10 V N 4.642 124.485 119.914 -0.117 0.000 2.334 10 V HA 0.273 4.407 4.120 0.023 0.000 0.267 10 V C 0.029 176.219 176.094 0.161 0.000 1.040 10 V CA 0.012 62.340 62.300 0.046 0.000 0.866 10 V CB -1.048 30.858 31.823 0.138 0.000 1.019 10 V HN 0.462 nan 8.190 nan 0.000 0.468 11 F N 5.265 125.313 119.950 0.163 0.000 2.408 11 F HA 0.357 4.897 4.527 0.021 0.000 0.325 11 F C -0.973 174.881 175.800 0.090 0.000 1.082 11 F CA -2.339 55.730 58.000 0.115 0.000 1.032 11 F CB 1.375 40.443 39.000 0.113 0.000 1.259 11 F HN 0.323 nan 8.300 nan 0.000 0.503 12 P HA -0.180 nan 4.420 nan 0.000 0.217 12 P C 1.507 178.876 177.300 0.115 0.000 1.151 12 P CA 1.735 64.920 63.100 0.141 0.000 0.849 12 P CB -0.093 31.657 31.700 0.083 0.000 0.787 13 G N -0.514 108.372 108.800 0.145 0.000 2.498 13 G HA2 -0.200 3.774 3.960 0.023 0.000 0.219 13 G HA3 -0.200 3.774 3.960 0.023 0.000 0.219 13 G C 1.220 176.169 174.900 0.082 0.000 1.119 13 G CA 0.621 45.784 45.100 0.105 0.000 0.766 13 G HN 0.245 nan 8.290 nan 0.000 0.552 14 E N 0.237 120.499 120.200 0.102 0.000 2.501 14 E HA 0.083 4.447 4.350 0.023 0.000 0.201 14 E C 1.103 177.718 176.600 0.025 0.000 1.016 14 E CA 0.150 56.568 56.400 0.031 0.000 0.920 14 E CB 0.428 30.133 29.700 0.008 0.000 1.023 14 E HN 0.495 nan 8.360 nan 0.000 0.474 15 T N -0.282 114.301 114.554 0.047 0.000 2.936 15 T HA 0.455 4.819 4.350 0.023 0.000 0.282 15 T C 0.424 175.117 174.700 -0.012 0.000 1.003 15 T CA -0.920 61.209 62.100 0.047 0.000 1.005 15 T CB 1.395 70.301 68.868 0.062 0.000 1.097 15 T HN -0.050 nan 8.240 nan 0.000 0.532 16 N N -0.796 117.888 118.700 -0.026 0.000 2.476 16 N HA 0.194 4.948 4.740 0.023 0.000 0.287 16 N C 0.710 176.135 175.510 -0.142 0.000 1.262 16 N CA -0.615 52.345 53.050 -0.151 0.000 0.980 16 N CB -0.371 37.982 38.487 -0.222 0.000 1.163 16 N HN 0.956 nan 8.380 nan 0.000 0.592 17 H N -3.413 115.414 119.070 -0.404 0.000 2.567 17 H HA 0.050 4.617 4.556 0.018 0.000 0.276 17 H C 0.234 175.494 175.328 -0.113 0.000 1.016 17 H CA 0.620 56.514 56.048 -0.256 0.000 1.186 17 H CB -0.556 29.055 29.762 -0.251 0.000 1.351 17 H HN 0.581 nan 8.280 nan 0.000 0.605 18 Y N 0.378 120.529 120.300 -0.248 0.000 2.510 18 Y HA 0.236 4.794 4.550 0.013 0.000 0.273 18 Y C 1.802 177.664 175.900 -0.064 0.000 1.119 18 Y CA -0.223 57.760 58.100 -0.195 0.000 1.286 18 Y CB 0.854 39.184 38.460 -0.216 0.000 1.061 18 Y HN 0.472 nan 8.280 nan 0.000 0.542 19 G N 1.480 110.335 108.800 0.090 0.000 2.131 19 G HA2 -0.250 3.723 3.960 0.023 0.000 0.223 19 G HA3 -0.250 3.723 3.960 0.023 0.000 0.223 19 G C 0.060 175.022 174.900 0.104 0.000 0.990 19 G CA 0.219 45.373 45.100 0.089 0.000 0.671 19 G HN 0.396 nan 8.290 nan 0.000 0.521 20 T N -2.120 112.505 114.554 0.118 0.000 2.924 20 T HA 0.718 5.082 4.350 0.023 0.000 0.291 20 T C 0.107 174.870 174.700 0.105 0.000 1.045 20 T CA -0.800 61.373 62.100 0.121 0.000 1.015 20 T CB 2.450 71.401 68.868 0.139 0.000 1.103 20 T HN 1.147 nan 8.240 nan 0.000 0.496 21 L N 2.668 123.945 121.223 0.091 0.000 2.584 21 L HA 0.310 4.664 4.340 0.023 0.000 0.272 21 L C -0.072 176.826 176.870 0.048 0.000 1.195 21 L CA -0.482 54.384 54.840 0.044 0.000 0.920 21 L CB -0.767 41.304 42.059 0.019 0.000 1.173 21 L HN 0.709 nan 8.230 nan 0.000 0.489 22 F N 4.899 124.768 119.950 -0.134 0.000 2.572 22 F HA 0.259 4.800 4.527 0.023 0.000 0.370 22 F C 1.517 177.213 175.800 -0.173 0.000 1.103 22 F CA 0.394 58.303 58.000 -0.152 0.000 1.286 22 F CB 1.097 39.999 39.000 -0.164 0.000 1.105 22 F HN 0.723 nan 8.300 nan 0.000 0.583 23 G N 3.874 112.175 108.800 -0.830 0.000 2.442 23 G HA2 -0.254 3.720 3.960 0.023 0.000 0.219 23 G HA3 -0.254 3.720 3.960 0.023 0.000 0.219 23 G C 1.571 175.921 174.900 -0.917 0.000 1.141 23 G CA 0.703 45.289 45.100 -0.857 0.000 0.763 23 G HN 0.946 nan 8.290 nan 0.000 0.554 24 G N 0.046 107.751 108.800 -1.825 0.000 2.422 24 G HA2 -0.136 3.838 3.960 0.023 0.000 0.218 24 G HA3 -0.136 3.838 3.960 0.023 0.000 0.218 24 G C 1.819 176.423 174.900 -0.492 0.000 1.146 24 G CA 1.676 46.222 45.100 -0.924 0.000 0.769 24 G HN 0.388 nan 8.290 nan 0.000 0.547 25 T N 0.750 114.990 114.554 -0.524 0.000 2.821 25 T HA -0.073 4.291 4.350 0.023 0.000 0.267 25 T C 2.567 176.830 174.700 -0.728 0.000 1.046 25 T CA 1.048 62.788 62.100 -0.601 0.000 1.139 25 T CB -0.163 68.305 68.868 -0.667 0.000 0.871 25 T HN 0.069 nan 8.240 nan 0.000 0.454 26 V N 1.657 121.295 119.914 -0.459 0.000 2.287 26 V HA -0.146 3.988 4.120 0.023 0.000 0.248 26 V C 2.478 178.546 176.094 -0.045 0.000 1.053 26 V CA 1.556 63.752 62.300 -0.174 0.000 1.027 26 V CB -0.690 31.199 31.823 0.109 0.000 0.646 26 V HN 0.439 nan 8.190 nan 0.000 0.447 27 L N 0.005 121.218 121.223 -0.018 0.000 2.046 27 L HA -0.168 4.186 4.340 0.023 0.000 0.208 27 L C 2.715 179.603 176.870 0.030 0.000 1.077 27 L CA 1.615 56.501 54.840 0.077 0.000 0.747 27 L CB -0.800 41.310 42.059 0.085 0.000 0.896 27 L HN 0.364 nan 8.230 nan 0.000 0.432 28 A N -0.896 121.887 122.820 -0.061 0.000 1.898 28 A HA -0.143 4.191 4.320 0.023 0.000 0.216 28 A C 0.988 178.618 177.584 0.076 0.000 1.181 28 A CA 0.684 52.705 52.037 -0.027 0.000 0.620 28 A CB -0.526 18.428 19.000 -0.076 0.000 0.819 28 A HN 0.291 nan 8.150 nan 0.000 0.442 32 Q N 0.671 120.422 119.800 -0.081 0.000 2.124 32 Q HA -0.050 4.304 4.340 0.023 0.000 0.202 32 Q C 1.938 177.967 176.000 0.047 0.000 0.977 32 Q CA 1.908 57.710 55.803 -0.000 0.000 0.850 32 Q CB -0.058 28.704 28.738 0.041 0.000 0.901 32 Q HN 0.334 nan 8.270 nan 0.000 0.429 33 A N 0.737 123.554 122.820 -0.005 0.000 1.877 33 A HA -0.122 4.212 4.320 0.023 0.000 0.216 33 A C 2.274 179.857 177.584 -0.002 0.000 1.186 33 A CA 1.702 53.743 52.037 0.007 0.000 0.620 33 A CB -1.001 17.999 19.000 -0.001 0.000 0.822 33 A HN 0.548 nan 8.150 nan 0.000 0.443 34 A N -1.438 121.324 122.820 -0.097 0.000 1.969 34 A HA -0.010 4.324 4.320 0.023 0.000 0.218 34 A C 2.025 179.626 177.584 0.028 0.000 1.169 34 A CA 1.509 53.505 52.037 -0.068 0.000 0.635 34 A CB -0.682 18.189 19.000 -0.214 0.000 0.810 34 A HN 0.678 nan 8.150 nan 0.000 0.445 35 F N 0.664 120.562 119.950 -0.086 0.000 2.134 35 F HA -0.152 4.389 4.527 0.024 0.000 0.299 35 F C 2.176 177.970 175.800 -0.010 0.000 1.097 35 F CA 1.975 59.956 58.000 -0.032 0.000 1.264 35 F CB -0.232 38.751 39.000 -0.028 0.000 1.001 35 F HN 0.032 nan 8.300 nan 0.000 0.479 36 V N 0.464 120.529 119.914 0.252 0.000 2.307 36 V HA -0.264 3.870 4.120 0.023 0.000 0.245 36 V C 2.751 178.862 176.094 0.029 0.000 1.045 36 V CA 1.734 64.121 62.300 0.145 0.000 1.024 36 V CB -1.529 30.373 31.823 0.131 0.000 0.651 36 V HN 0.472 nan 8.190 nan 0.000 0.449 37 A N 0.052 122.887 122.820 0.025 0.000 1.902 37 A HA -0.129 4.205 4.320 0.023 0.000 0.217 37 A C 2.410 179.997 177.584 0.005 0.000 1.181 37 A CA 2.169 54.215 52.037 0.016 0.000 0.623 37 A CB -0.791 18.220 19.000 0.018 0.000 0.818 37 A HN 0.568 nan 8.150 nan 0.000 0.443 38 A N -1.141 121.657 122.820 -0.036 0.000 1.930 38 A HA -0.055 4.279 4.320 0.023 0.000 0.217 38 A C 2.290 179.831 177.584 -0.072 0.000 1.175 38 A CA 2.206 54.214 52.037 -0.049 0.000 0.627 38 A CB -1.218 17.728 19.000 -0.090 0.000 0.815 38 A HN 0.426 nan 8.150 nan 0.000 0.443 39 T N -0.087 114.361 114.554 -0.177 0.000 2.746 39 T HA -0.140 4.224 4.350 0.023 0.000 0.267 39 T C 2.020 176.680 174.700 -0.067 0.000 1.039 39 T CA 1.516 63.507 62.100 -0.182 0.000 1.142 39 T CB -0.246 68.478 68.868 -0.240 0.000 0.866 39 T HN 0.510 nan 8.240 nan 0.000 0.444 40 R N 0.071 120.557 120.500 -0.023 0.000 2.115 40 R HA -0.050 4.304 4.340 0.023 0.000 0.230 40 R C 2.436 178.743 176.300 0.011 0.000 1.111 40 R CA 1.017 57.116 56.100 -0.001 0.000 0.976 40 R CB -0.428 29.881 30.300 0.014 0.000 0.870 40 R HN 0.538 nan 8.270 nan 0.000 0.445 41 H N 0.585 119.630 119.070 -0.041 0.000 2.372 41 H HA 0.083 4.653 4.556 0.023 0.000 0.301 41 H C 1.664 176.971 175.328 -0.035 0.000 1.065 41 H CA 1.527 57.556 56.048 -0.032 0.000 1.364 41 H CB 0.282 30.029 29.762 -0.026 0.000 1.406 41 H HN 0.181 nan 8.280 nan 0.000 0.521 42 A N 0.883 123.712 122.820 0.015 0.000 2.067 42 A HA 0.021 4.355 4.320 0.023 0.000 0.217 42 A C 1.345 178.884 177.584 -0.076 0.000 1.156 42 A CA 0.642 52.660 52.037 -0.031 0.000 0.683 42 A CB -0.182 18.826 19.000 0.015 0.000 0.808 42 A HN 0.573 nan 8.150 nan 0.000 0.455 43 R N -1.523 118.933 120.500 -0.073 0.000 3.641 43 R HA -0.178 4.176 4.340 0.023 0.000 0.286 43 R C -0.666 175.605 176.300 -0.048 0.000 1.153 43 R CA 1.478 57.541 56.100 -0.061 0.000 0.775 43 R CB -2.053 28.204 30.300 -0.072 0.000 1.215 43 R HN 0.606 nan 8.270 nan 0.000 0.474 44 K N -0.060 120.309 120.400 -0.052 0.000 2.466 44 K HA 0.395 4.729 4.320 0.023 0.000 0.277 44 K C -0.732 175.832 176.600 -0.060 0.000 1.039 44 K CA -1.177 55.086 56.287 -0.041 0.000 0.904 44 K CB 1.511 33.991 32.500 -0.032 0.000 1.506 44 K HN -0.111 nan 8.250 nan 0.000 0.441 45 K N 1.080 121.458 120.400 -0.037 0.000 2.382 45 K HA 0.306 4.640 4.320 0.023 0.000 0.275 45 K C -0.524 176.030 176.600 -0.078 0.000 1.009 45 K CA -0.303 55.961 56.287 -0.038 0.000 0.970 45 K CB 0.725 33.234 32.500 0.015 0.000 0.934 45 K HN 0.143 nan 8.250 nan 0.000 0.479 46 V N 2.170 121.985 119.914 -0.164 0.000 3.040 46 V HA 0.481 4.615 4.120 0.023 0.000 0.312 46 V C -0.706 175.347 176.094 -0.068 0.000 1.115 46 V CA -0.917 61.277 62.300 -0.177 0.000 0.998 46 V CB 2.198 33.819 31.823 -0.335 0.000 1.042 46 V HN 0.644 nan 8.190 nan 0.000 0.433 47 V N -0.491 119.435 119.914 0.020 0.000 3.007 47 V HA 0.718 4.852 4.120 0.023 0.000 0.311 47 V C -0.379 175.790 176.094 0.126 0.000 1.120 47 V CA -0.522 61.855 62.300 0.129 0.000 0.980 47 V CB 1.952 33.843 31.823 0.112 0.000 1.033 47 V HN 0.769 nan 8.190 nan 0.000 0.429 48 T N 2.636 117.297 114.554 0.177 0.000 2.780 48 T HA 0.464 4.827 4.350 0.023 0.000 0.294 48 T C 0.965 175.756 174.700 0.153 0.000 0.949 48 T CA 0.383 62.591 62.100 0.180 0.000 1.074 48 T CB 1.297 70.295 68.868 0.216 0.000 0.910 48 T HN 1.378 nan 8.240 nan 0.000 0.501 49 V N 0.605 120.612 119.914 0.155 0.000 3.572 49 V HA 0.444 4.578 4.120 0.023 0.000 0.260 49 V C 0.182 176.397 176.094 0.202 0.000 1.324 49 V CA 0.258 62.643 62.300 0.143 0.000 1.068 49 V CB -0.412 31.476 31.823 0.108 0.000 0.837 49 V HN 0.885 nan 8.190 nan 0.000 0.450 50 H N -0.201 118.912 119.070 0.071 0.000 3.079 50 H HA 0.799 5.369 4.556 0.024 0.000 0.356 50 H C -1.075 174.256 175.328 0.004 0.000 1.221 50 H CA 0.325 56.392 56.048 0.031 0.000 1.185 50 H CB 1.997 31.763 29.762 0.007 0.000 1.882 50 H HN 0.492 nan 8.280 nan 0.000 0.543 51 A N 3.680 126.122 122.820 -0.631 0.000 2.449 51 A HA 0.624 4.958 4.320 0.023 0.000 0.302 51 A C -1.465 175.646 177.584 -0.788 0.000 1.048 51 A CA -0.109 51.529 52.037 -0.666 0.000 0.708 51 A CB 1.430 20.116 19.000 -0.523 0.000 1.274 51 A HN 0.829 nan 8.150 nan 0.000 0.410 52 D N -0.393 119.658 120.400 -0.582 0.000 2.643 52 D HA 0.491 5.145 4.640 0.023 0.000 0.283 52 D C 0.107 176.242 176.300 -0.276 0.000 1.242 52 D CA -0.009 53.781 54.000 -0.349 0.000 0.863 52 D CB 1.306 42.025 40.800 -0.135 0.000 1.382 52 D HN 1.984 nan 8.370 nan 0.000 0.444 53 A N -0.275 122.444 122.820 -0.168 0.000 2.364 53 A HA -0.031 4.303 4.320 0.023 0.000 0.288 53 A C -0.168 177.305 177.584 -0.185 0.000 1.433 53 A CA 0.691 52.646 52.037 -0.137 0.000 0.757 53 A CB -2.065 16.875 19.000 -0.100 0.000 1.098 53 A HN 0.540 nan 8.150 nan 0.000 0.380 54 V N 2.340 122.130 119.914 -0.207 0.000 2.364 54 V HA 0.389 4.523 4.120 0.023 0.000 0.272 54 V C 0.049 175.984 176.094 -0.266 0.000 1.036 54 V CA -0.529 61.604 62.300 -0.279 0.000 0.880 54 V CB 1.472 33.121 31.823 -0.290 0.000 0.991 54 V HN 0.586 nan 8.190 nan 0.000 0.460 55 D N 4.310 124.515 120.400 -0.323 0.000 2.375 55 D HA 0.428 5.082 4.640 0.023 0.000 0.247 55 D C -0.851 175.228 176.300 -0.369 0.000 1.061 55 D CA -0.176 53.693 54.000 -0.217 0.000 0.834 55 D CB 2.222 42.951 40.800 -0.119 0.000 1.247 55 D HN 0.333 nan 8.370 nan 0.000 0.489 56 F N 2.423 122.345 119.950 -0.046 0.000 2.291 56 F HA 0.208 4.749 4.527 0.024 0.000 0.368 56 F C 1.700 177.481 175.800 -0.031 0.000 1.085 56 F CA -0.682 57.294 58.000 -0.040 0.000 1.165 56 F CB 1.060 40.036 39.000 -0.041 0.000 1.429 56 F HN -0.057 nan 8.300 nan 0.000 0.503 57 K N 1.985 122.420 120.400 0.057 0.000 2.044 57 K HA 0.136 4.470 4.320 0.023 0.000 0.204 57 K C 0.597 177.229 176.600 0.053 0.000 1.049 57 K CA 0.869 57.175 56.287 0.032 0.000 0.945 57 K CB 0.152 32.638 32.500 -0.024 0.000 0.724 57 K HN 0.480 nan 8.250 nan 0.000 0.440 58 R N 0.551 121.106 120.500 0.092 0.000 2.744 58 R HA 0.313 4.667 4.340 0.023 0.000 0.279 58 R C -2.552 173.846 176.300 0.164 0.000 0.977 58 R CA -1.766 54.399 56.100 0.109 0.000 0.906 58 R CB 2.016 32.391 30.300 0.126 0.000 1.197 58 R HN 0.002 nan 8.270 nan 0.000 0.463 59 P HA 0.114 nan 4.420 nan 0.000 0.274 59 P C -0.744 176.669 177.300 0.189 0.000 1.231 59 P CA -0.325 62.856 63.100 0.136 0.000 0.790 59 P CB 1.005 32.755 31.700 0.082 0.000 0.951 60 V N 4.294 124.305 119.914 0.160 0.000 2.313 60 V HA 0.253 4.387 4.120 0.023 0.000 0.278 60 V C -1.797 174.381 176.094 0.140 0.000 1.017 60 V CA -1.874 60.521 62.300 0.158 0.000 0.823 60 V CB 1.027 32.927 31.823 0.127 0.000 1.010 60 V HN 0.602 nan 8.190 nan 0.000 0.443 61 P HA 0.104 nan 4.420 nan 0.000 0.272 61 P C 0.072 177.447 177.300 0.126 0.000 1.230 61 P CA -0.373 62.802 63.100 0.126 0.000 0.788 61 P CB 1.380 33.154 31.700 0.123 0.000 0.949 62 L N 1.366 122.662 121.223 0.121 0.000 2.525 62 L HA 0.096 4.450 4.340 0.023 0.000 0.278 62 L C 1.477 178.435 176.870 0.147 0.000 1.218 62 L CA 1.654 56.577 54.840 0.138 0.000 0.878 62 L CB -0.674 41.460 42.059 0.126 0.000 1.127 62 L HN 0.889 nan 8.230 nan 0.000 0.492 63 G N 2.864 111.772 108.800 0.181 0.000 2.176 63 G HA2 -0.251 3.723 3.960 0.023 0.000 0.253 63 G HA3 -0.251 3.723 3.960 0.023 0.000 0.253 63 G C 0.322 175.302 174.900 0.133 0.000 0.979 63 G CA 0.132 45.340 45.100 0.180 0.000 0.641 63 G HN 1.115 nan 8.290 nan 0.000 0.530 64 A N 0.327 123.217 122.820 0.117 0.000 2.304 64 A HA 0.710 5.043 4.320 0.023 0.000 0.271 64 A C 0.376 178.000 177.584 0.067 0.000 1.091 64 A CA -0.165 51.929 52.037 0.094 0.000 0.812 64 A CB 0.433 19.492 19.000 0.099 0.000 1.056 64 A HN 0.578 nan 8.150 nan 0.000 0.489 65 I N 2.141 122.740 120.570 0.048 0.000 2.321 65 I HA 0.329 4.513 4.170 0.023 0.000 0.291 65 I C -0.260 175.877 176.117 0.033 0.000 0.998 65 I CA -0.175 61.141 61.300 0.026 0.000 1.227 65 I CB 0.829 38.837 38.000 0.014 0.000 1.368 65 I HN 0.249 nan 8.210 nan 0.000 0.466 66 V N 6.418 126.366 119.914 0.056 0.000 2.581 66 V HA 0.430 4.564 4.120 0.023 0.000 0.303 66 V C -0.045 176.102 176.094 0.087 0.000 1.041 66 V CA -0.697 61.654 62.300 0.084 0.000 0.907 66 V CB 2.538 34.449 31.823 0.147 0.000 0.994 66 V HN 0.735 nan 8.190 nan 0.000 0.442 67 E N 3.158 123.424 120.200 0.111 0.000 2.224 67 E HA 0.587 4.951 4.350 0.023 0.000 0.265 67 E C -1.902 174.793 176.600 0.157 0.000 0.878 67 E CA -0.708 55.750 56.400 0.096 0.000 0.759 67 E CB 1.751 31.476 29.700 0.042 0.000 1.164 67 E HN 0.486 nan 8.360 nan 0.000 0.414 68 L N 4.051 125.350 121.223 0.126 0.000 2.295 68 L HA 0.439 4.793 4.340 0.023 0.000 0.285 68 L C -0.906 176.028 176.870 0.105 0.000 1.035 68 L CA -0.664 54.259 54.840 0.138 0.000 0.806 68 L CB 1.845 43.981 42.059 0.128 0.000 1.214 68 L HN 0.360 nan 8.230 nan 0.000 0.426 69 V N 2.504 122.498 119.914 0.133 0.000 2.483 69 V HA 0.801 4.934 4.120 0.023 0.000 0.297 69 V C -0.131 176.018 176.094 0.092 0.000 1.027 69 V CA -0.762 61.595 62.300 0.095 0.000 0.855 69 V CB 1.494 33.379 31.823 0.104 0.000 0.995 69 V HN 0.814 nan 8.190 nan 0.000 0.424 70 A N 5.743 128.598 122.820 0.060 0.000 2.304 70 A HA 0.916 5.250 4.320 0.023 0.000 0.323 70 A C -0.191 177.421 177.584 0.046 0.000 1.195 70 A CA -0.730 51.341 52.037 0.055 0.000 0.826 70 A CB 1.008 20.029 19.000 0.034 0.000 1.184 70 A HN 0.825 nan 8.150 nan 0.000 0.496 71 R N 1.571 122.101 120.500 0.050 0.000 2.575 71 R HA 0.384 4.738 4.340 0.023 0.000 0.293 71 R C -1.484 174.828 176.300 0.020 0.000 0.983 71 R CA -0.929 55.191 56.100 0.034 0.000 0.887 71 R CB 2.044 32.367 30.300 0.039 0.000 1.184 71 R HN 0.621 nan 8.270 nan 0.000 0.445 72 L N 3.204 124.423 121.223 -0.008 0.000 2.477 72 L HA 0.074 4.428 4.340 0.023 0.000 0.272 72 L C 0.663 177.509 176.870 -0.039 0.000 1.157 72 L CA 0.693 55.503 54.840 -0.050 0.000 0.889 72 L CB 0.584 42.569 42.059 -0.125 0.000 1.158 72 L HN 0.503 nan 8.230 nan 0.000 0.473 73 K N 2.566 122.949 120.400 -0.028 0.000 2.214 73 K HA 0.216 4.550 4.320 0.023 0.000 0.201 73 K C -0.482 176.100 176.600 -0.030 0.000 1.049 73 K CA 0.815 57.092 56.287 -0.016 0.000 0.978 73 K CB 0.410 32.912 32.500 0.004 0.000 0.842 73 K HN 0.807 nan 8.250 nan 0.000 0.474 74 E N -1.249 118.925 120.200 -0.044 0.000 2.412 74 E HA 0.493 4.857 4.350 0.023 0.000 0.279 74 E C -1.299 175.261 176.600 -0.066 0.000 0.984 74 E CA -1.045 55.328 56.400 -0.045 0.000 0.788 74 E CB 2.169 31.855 29.700 -0.022 0.000 1.277 74 E HN -0.283 nan 8.360 nan 0.000 0.455 75 V N 1.066 120.946 119.914 -0.056 0.000 2.709 75 V HA 0.604 4.738 4.120 0.023 0.000 0.308 75 V C 0.321 176.407 176.094 -0.013 0.000 1.062 75 V CA -0.008 62.263 62.300 -0.049 0.000 0.901 75 V CB 1.644 33.435 31.823 -0.054 0.000 1.003 75 V HN 0.927 nan 8.190 nan 0.000 0.425 76 G N 2.600 111.397 108.800 -0.004 0.000 3.223 76 G HA2 0.221 4.195 3.960 0.023 0.000 0.198 76 G HA3 0.221 4.195 3.960 0.023 0.000 0.198 76 G C 0.814 175.721 174.900 0.011 0.000 1.980 76 G CA 0.393 45.494 45.100 0.001 0.000 0.828 76 G HN 0.591 nan 8.290 nan 0.000 0.680 77 R N -1.340 119.167 120.500 0.012 0.000 2.098 77 R HA 0.125 4.479 4.340 0.023 0.000 0.203 77 R C 2.455 178.768 176.300 0.022 0.000 1.166 77 R CA 1.466 57.575 56.100 0.016 0.000 1.090 77 R CB -0.035 30.271 30.300 0.010 0.000 0.992 77 R HN 0.504 nan 8.270 nan 0.000 0.477 78 T N -1.657 112.907 114.554 0.017 0.000 3.010 78 T HA 0.187 4.551 4.350 0.023 0.000 0.257 78 T C 0.704 175.417 174.700 0.021 0.000 1.020 78 T CA 0.058 62.170 62.100 0.020 0.000 0.938 78 T CB 0.323 69.199 68.868 0.014 0.000 1.049 78 T HN 0.225 nan 8.240 nan 0.000 0.522 82 V N 3.569 123.540 119.914 0.094 0.000 2.495 82 V HA 0.403 4.537 4.120 0.023 0.000 0.298 82 V C -0.149 176.042 176.094 0.162 0.000 1.031 82 V CA -0.651 61.710 62.300 0.101 0.000 0.871 82 V CB 1.654 33.535 31.823 0.098 0.000 0.988 82 V HN 0.723 nan 8.190 nan 0.000 0.432 83 E N 3.650 123.919 120.200 0.115 0.000 2.197 83 E HA 0.616 4.980 4.350 0.023 0.000 0.281 83 E C -1.632 175.052 176.600 0.141 0.000 0.995 83 E CA -0.425 56.050 56.400 0.124 0.000 0.808 83 E CB 1.870 31.614 29.700 0.072 0.000 1.093 83 E HN 0.478 nan 8.360 nan 0.000 0.394 84 V N 4.288 124.312 119.914 0.183 0.000 2.540 84 V HA 0.375 4.509 4.120 0.023 0.000 0.302 84 V C -0.202 175.958 176.094 0.109 0.000 1.035 84 V CA -0.705 61.684 62.300 0.148 0.000 0.873 84 V CB 1.654 33.566 31.823 0.148 0.000 0.992 84 V HN 0.783 nan 8.190 nan 0.000 0.428 88 V N 0.682 120.493 119.914 -0.172 0.000 2.394 88 V HA 0.648 4.781 4.120 0.023 0.000 0.282 88 V C -0.331 175.676 176.094 -0.144 0.000 1.031 88 V CA -0.402 61.759 62.300 -0.231 0.000 0.881 88 V CB 1.465 33.006 31.823 -0.470 0.000 0.982 88 V HN 0.553 nan 8.190 nan 0.000 0.451 89 E N 7.249 127.432 120.200 -0.028 0.000 2.070 89 E HA 0.393 4.757 4.350 0.023 0.000 0.261 89 E C -2.562 174.054 176.600 0.027 0.000 0.926 89 E CA -1.814 54.590 56.400 0.007 0.000 0.760 89 E CB 1.182 30.883 29.700 0.001 0.000 1.133 89 E HN 0.669 nan 8.360 nan 0.000 0.420 90 P HA -0.109 nan 4.420 nan 0.000 0.266 90 P C 0.459 177.794 177.300 0.059 0.000 1.193 90 P CA 0.075 63.225 63.100 0.083 0.000 0.770 90 P CB 0.945 32.719 31.700 0.124 0.000 0.836 91 V N 2.308 122.258 119.914 0.060 0.000 2.426 91 V HA -0.031 4.103 4.120 0.023 0.000 0.242 91 V C 1.194 177.314 176.094 0.044 0.000 1.036 91 V CA 0.990 63.318 62.300 0.047 0.000 1.044 91 V CB -0.678 31.175 31.823 0.050 0.000 0.688 91 V HN 0.517 nan 8.190 nan 0.000 0.462 92 K N 1.540 121.971 120.400 0.051 0.000 2.561 92 K HA -0.088 4.246 4.320 0.023 0.000 0.280 92 K C 0.338 176.962 176.600 0.040 0.000 0.975 92 K CA 0.124 56.438 56.287 0.045 0.000 1.024 92 K CB 0.282 32.812 32.500 0.049 0.000 0.883 92 K HN 0.301 nan 8.250 nan 0.000 0.496 93 E N 1.710 121.929 120.200 0.032 0.000 2.442 93 E HA -0.013 4.351 4.350 0.023 0.000 0.262 93 E C 0.799 177.418 176.600 0.031 0.000 1.004 93 E CA 1.500 57.917 56.400 0.028 0.000 0.928 93 E CB 0.262 29.975 29.700 0.022 0.000 0.937 93 E HN 0.698 nan 8.360 nan 0.000 0.446 94 G N 3.258 112.076 108.800 0.030 0.000 2.205 94 G HA2 -0.422 3.552 3.960 0.023 0.000 0.269 94 G HA3 -0.422 3.552 3.960 0.023 0.000 0.269 94 G C 0.440 175.367 174.900 0.044 0.000 0.977 94 G CA 0.826 45.945 45.100 0.032 0.000 0.652 94 G HN 0.665 nan 8.290 nan 0.000 0.539 95 E N 0.579 120.810 120.200 0.052 0.000 2.416 95 E HA 0.345 4.709 4.350 0.023 0.000 0.254 95 E C 1.174 177.829 176.600 0.092 0.000 1.241 95 E CA -0.191 56.251 56.400 0.070 0.000 0.969 95 E CB 0.331 30.077 29.700 0.077 0.000 0.999 95 E HN 0.574 nan 8.360 nan 0.000 0.481 96 E N -0.373 119.903 120.200 0.126 0.000 3.271 96 E HA 0.234 4.598 4.350 0.023 0.000 0.332 96 E C -0.775 175.951 176.600 0.210 0.000 1.505 96 E CA 0.357 56.865 56.400 0.181 0.000 1.676 96 E CB 0.165 30.008 29.700 0.239 0.000 1.053 96 E HN 0.473 nan 8.360 nan 0.000 0.687 97 A N 0.596 123.603 122.820 0.312 0.000 1.957 97 A HA 0.351 4.685 4.320 0.023 0.000 0.286 97 A C -1.661 176.186 177.584 0.438 0.000 0.993 97 A CA -0.809 51.387 52.037 0.266 0.000 0.961 97 A CB -0.504 18.593 19.000 0.161 0.000 1.207 97 A HN 0.547 nan 8.150 nan 0.000 0.340 98 Y N 0.261 120.736 120.300 0.292 0.000 2.605 98 Y HA 0.850 5.412 4.550 0.020 0.000 0.343 98 Y C -0.726 175.147 175.900 -0.044 0.000 1.036 98 Y CA -2.164 56.049 58.100 0.188 0.000 1.065 98 Y CB 1.041 39.534 38.460 0.055 0.000 1.288 98 Y HN 0.641 nan 8.280 nan 0.000 0.481 99 L N 2.544 123.512 121.223 -0.424 0.000 2.313 99 L HA 0.648 5.002 4.340 0.023 0.000 0.282 99 L C 0.551 177.245 176.870 -0.293 0.000 1.092 99 L CA 0.455 54.741 54.840 -0.923 0.000 0.831 99 L CB 0.713 42.111 42.059 -1.102 0.000 1.159 99 L HN 0.980 nan 8.230 nan 0.000 0.442 100 A N 4.427 127.089 122.820 -0.264 0.000 2.014 100 A HA 0.790 5.124 4.320 0.023 0.000 0.210 100 A C 0.721 178.253 177.584 -0.087 0.000 1.188 100 A CA 0.720 52.733 52.037 -0.040 0.000 0.731 100 A CB -0.083 18.916 19.000 -0.002 0.000 0.858 100 A HN 0.954 nan 8.150 nan 0.000 0.464 101 A N -1.064 121.639 122.820 -0.195 0.000 2.612 101 A HA 0.747 5.081 4.320 0.023 0.000 0.293 101 A C -0.655 176.781 177.584 -0.247 0.000 1.075 101 A CA -0.489 51.398 52.037 -0.250 0.000 0.680 101 A CB 1.037 19.851 19.000 -0.311 0.000 1.279 101 A HN 0.451 nan 8.150 nan 0.000 0.411 102 R N 0.181 120.530 120.500 -0.252 0.000 2.629 102 R HA 0.636 4.990 4.340 0.023 0.000 0.266 102 R C -0.680 175.524 176.300 -0.161 0.000 1.051 102 R CA 0.154 56.161 56.100 -0.156 0.000 0.895 102 R CB 2.020 32.240 30.300 -0.134 0.000 1.246 102 R HN 1.877 nan 8.270 nan 0.000 0.459 103 G N 0.300 109.062 108.800 -0.062 0.000 2.623 103 G HA2 0.574 4.548 3.960 0.023 0.000 0.290 103 G HA3 0.574 4.548 3.960 0.023 0.000 0.290 103 G C -1.510 173.345 174.900 -0.074 0.000 1.437 103 G CA -0.482 44.540 45.100 -0.131 0.000 0.798 103 G HN 0.671 nan 8.290 nan 0.000 0.488 104 G N -1.145 107.479 108.800 -0.293 0.000 2.452 104 G HA2 0.725 4.699 3.960 0.023 0.000 0.324 104 G HA3 0.725 4.699 3.960 0.023 0.000 0.324 104 G C -1.563 173.048 174.900 -0.483 0.000 1.214 104 G CA -0.598 44.399 45.100 -0.171 0.000 0.947 104 G HN 0.400 nan 8.290 nan 0.000 0.478 105 F N 0.243 120.201 119.950 0.013 0.000 2.576 105 F HA 0.584 5.124 4.527 0.022 0.000 0.313 105 F C -0.137 175.696 175.800 0.056 0.000 1.078 105 F CA -0.985 57.031 58.000 0.028 0.000 0.921 105 F CB 2.803 41.821 39.000 0.031 0.000 1.232 105 F HN 0.282 nan 8.300 nan 0.000 0.459 106 V N 4.142 124.197 119.914 0.236 0.000 2.409 106 V HA 0.560 4.694 4.120 0.023 0.000 0.291 106 V C -0.696 175.495 176.094 0.161 0.000 1.020 106 V CA -0.559 61.844 62.300 0.171 0.000 0.848 106 V CB 1.546 33.462 31.823 0.156 0.000 0.990 106 V HN 0.495 nan 8.190 nan 0.000 0.430 107 L N 5.155 126.442 121.223 0.108 0.000 2.341 107 L HA 0.755 5.109 4.340 0.023 0.000 0.267 107 L C -0.446 176.448 176.870 0.041 0.000 1.009 107 L CA -0.576 54.310 54.840 0.077 0.000 0.819 107 L CB 2.264 44.348 42.059 0.042 0.000 1.323 107 L HN 0.364 nan 8.230 nan 0.000 0.425 108 V N 1.392 121.326 119.914 0.033 0.000 2.487 108 V HA 0.744 4.878 4.120 0.023 0.000 0.298 108 V C 0.057 176.154 176.094 0.004 0.000 1.028 108 V CA -0.903 61.410 62.300 0.022 0.000 0.860 108 V CB 1.644 33.485 31.823 0.031 0.000 0.991 108 V HN 0.859 nan 8.190 nan 0.000 0.427 109 A N 4.634 127.454 122.820 -0.000 0.000 2.388 109 A HA 0.776 5.110 4.320 0.023 0.000 0.257 109 A C -0.127 177.457 177.584 -0.000 0.000 1.095 109 A CA -0.174 51.856 52.037 -0.012 0.000 0.791 109 A CB 0.794 19.791 19.000 -0.005 0.000 1.029 109 A HN 1.561 nan 8.150 nan 0.000 0.489 110 V N 0.238 120.151 119.914 -0.001 0.000 3.007 110 V HA 0.732 4.866 4.120 0.023 0.000 0.311 110 V C -0.618 175.480 176.094 0.006 0.000 1.120 110 V CA -0.864 61.441 62.300 0.008 0.000 0.980 110 V CB 1.791 33.625 31.823 0.018 0.000 1.033 110 V HN 0.955 nan 8.190 nan 0.000 0.429 111 D N 1.163 121.568 120.400 0.009 0.000 0.000 111 D HA 0.192 4.846 4.640 0.023 0.000 0.000 111 D C 1.053 177.360 176.300 0.012 0.000 0.000 111 D CA 0.074 54.078 54.000 0.007 0.000 0.000 111 D CB 0.392 41.196 40.800 0.006 0.000 0.000 111 D HN 0.840 nan 8.370 nan 0.000 0.000 112 E N -1.051 119.156 120.200 0.011 0.000 2.333 112 E HA -0.255 4.109 4.350 0.023 0.000 0.198 112 E C 1.603 178.212 176.600 0.016 0.000 1.007 112 E CA 0.590 56.999 56.400 0.015 0.000 0.845 112 E CB -0.203 29.504 29.700 0.012 0.000 0.766 112 E HN 0.248 nan 8.360 nan 0.000 0.507 113 R N 0.465 120.974 120.500 0.014 0.000 2.276 113 R HA 0.071 4.425 4.340 0.023 0.000 0.196 113 R C 1.259 177.570 176.300 0.018 0.000 0.961 113 R CA 1.036 57.145 56.100 0.015 0.000 1.024 113 R CB -0.031 30.276 30.300 0.012 0.000 0.940 113 R HN 0.336 nan 8.270 nan 0.000 0.480 114 G N 0.112 108.924 108.800 0.020 0.000 2.157 114 G HA2 -0.317 3.657 3.960 0.023 0.000 0.239 114 G HA3 -0.317 3.657 3.960 0.023 0.000 0.239 114 G C -0.079 174.834 174.900 0.021 0.000 0.982 114 G CA 0.214 45.328 45.100 0.024 0.000 0.650 114 G HN 0.421 nan 8.290 nan 0.000 0.527 115 R N 0.880 121.390 120.500 0.017 0.000 2.349 115 R HA 0.502 4.856 4.340 0.023 0.000 0.299 115 R C -2.467 173.841 176.300 0.013 0.000 1.027 115 R CA -1.887 54.222 56.100 0.014 0.000 0.958 115 R CB 0.825 31.132 30.300 0.011 0.000 1.047 115 R HN 0.011 nan 8.270 nan 0.000 0.468 116 P HA -0.020 nan 4.420 nan 0.000 0.261 116 P C -1.200 176.106 177.300 0.009 0.000 1.183 116 P CA 0.585 63.692 63.100 0.013 0.000 0.761 116 P CB 0.901 32.609 31.700 0.013 0.000 0.785 117 S N 4.709 120.414 115.700 0.008 0.000 2.513 117 S HA 0.564 5.048 4.470 0.023 0.000 0.299 117 S C -2.499 172.106 174.600 0.008 0.000 1.087 117 S CA -1.484 56.719 58.200 0.006 0.000 1.012 117 S CB 1.325 64.526 63.200 0.002 0.000 1.044 117 S HN 0.336 nan 8.310 nan 0.000 0.485 118 P HA 0.186 nan 4.420 nan 0.000 0.269 118 P C -0.586 176.723 177.300 0.015 0.000 1.209 118 P CA -0.252 62.855 63.100 0.013 0.000 0.776 118 P CB 0.503 32.208 31.700 0.009 0.000 0.876 119 V N -0.407 119.529 119.914 0.036 0.000 2.919 119 V HA 0.654 4.788 4.120 0.023 0.000 0.316 119 V C -2.635 173.493 176.094 0.056 0.000 1.077 119 V CA -3.055 59.274 62.300 0.050 0.000 0.977 119 V CB 0.699 32.603 31.823 0.136 0.000 1.039 119 V HN 0.306 nan 8.190 nan 0.000 0.441 120 P HA 0.322 nan 4.420 nan 0.000 0.270 120 P C -2.655 174.723 177.300 0.129 0.000 1.227 120 P CA -0.599 62.480 63.100 -0.034 0.000 0.788 120 P CB -0.429 31.134 31.700 -0.228 0.000 0.926 121 P HA 0.147 nan 4.420 nan 0.000 0.274 121 P C -0.610 176.804 177.300 0.190 0.000 1.256 121 P CA -0.333 62.836 63.100 0.114 0.000 0.795 121 P CB 0.423 32.158 31.700 0.057 0.000 1.038 122 L N 1.518 122.806 121.223 0.110 0.000 2.325 122 L HA 0.172 4.526 4.340 0.023 0.000 0.284 122 L C 0.341 177.252 176.870 0.069 0.000 1.089 122 L CA 0.036 54.923 54.840 0.078 0.000 0.836 122 L CB -0.084 41.971 42.059 -0.007 0.000 1.184 122 L HN 0.373 nan 8.230 nan 0.000 0.444 123 E N 0.000 120.252 120.200 0.087 0.000 2.725 123 E HA 0.000 4.364 4.350 0.023 0.000 0.291 123 E CA 0.000 56.432 56.400 0.053 0.000 0.976 123 E CB 0.000 29.731 29.700 0.051 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440