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_A 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 0.000 176.606 176.600 0.011 0.000 1.382 3 E CA 0.000 56.407 56.400 0.012 0.000 0.976 3 E CB 0.000 29.703 29.700 0.005 0.000 0.812 4 T N 1.920 116.484 114.554 0.017 0.000 2.812 4 T HA 0.556 4.912 4.350 0.009 0.000 0.282 4 T C -0.503 174.204 174.700 0.011 0.000 0.990 4 T CA -0.549 61.559 62.100 0.014 0.000 0.960 4 T CB 0.921 69.804 68.868 0.025 0.000 0.948 4 T HN 0.257 nan 8.240 nan 0.000 0.438 8 Y N 2.250 122.367 120.300 -0.305 0.000 2.504 8 Y HA 0.855 5.410 4.550 0.008 0.000 0.344 8 Y C -2.825 172.910 175.900 -0.275 0.000 1.023 8 Y CA -2.217 55.647 58.100 -0.394 0.000 1.020 8 Y CB 2.916 40.923 38.460 -0.755 0.000 1.282 8 Y HN 0.502 nan 8.280 nan 0.000 0.454 9 P HA 0.299 nan 4.420 nan 0.000 0.286 9 P C -0.998 176.085 177.300 -0.361 0.000 1.261 9 P CA -0.538 62.368 63.100 -0.323 0.000 0.821 9 P CB 1.301 32.637 31.700 -0.608 0.000 1.013 10 V N 4.533 124.376 119.914 -0.118 0.000 2.334 10 V HA 0.241 4.366 4.120 0.009 0.000 0.267 10 V C -0.126 176.064 176.094 0.159 0.000 1.040 10 V CA 0.019 62.347 62.300 0.047 0.000 0.866 10 V CB -1.019 30.887 31.823 0.139 0.000 1.019 10 V HN 0.364 nan 8.190 nan 0.000 0.468 11 F N 6.133 126.184 119.950 0.167 0.000 2.408 11 F HA 0.474 5.006 4.527 0.009 0.000 0.325 11 F C -0.994 174.862 175.800 0.094 0.000 1.082 11 F CA -2.718 55.352 58.000 0.117 0.000 1.032 11 F CB 0.576 39.644 39.000 0.114 0.000 1.259 11 F HN 0.277 nan 8.300 nan 0.000 0.503 12 P HA -0.153 nan 4.420 nan 0.000 0.216 12 P C 1.582 178.953 177.300 0.119 0.000 1.154 12 P CA 2.229 65.415 63.100 0.144 0.000 0.865 12 P CB 0.049 31.799 31.700 0.084 0.000 0.789 13 G N -0.627 108.260 108.800 0.146 0.000 2.535 13 G HA2 -0.222 3.744 3.960 0.009 0.000 0.218 13 G HA3 -0.222 3.744 3.960 0.009 0.000 0.218 13 G C 1.037 175.989 174.900 0.087 0.000 1.122 13 G CA 0.558 45.721 45.100 0.106 0.000 0.769 13 G HN 0.358 nan 8.290 nan 0.000 0.549 14 E N -0.299 119.968 120.200 0.111 0.000 2.498 14 E HA 0.118 4.473 4.350 0.009 0.000 0.203 14 E C 0.901 177.522 176.600 0.035 0.000 1.013 14 E CA 0.044 56.471 56.400 0.045 0.000 0.927 14 E CB 0.667 30.400 29.700 0.055 0.000 1.012 14 E HN 0.416 nan 8.360 nan 0.000 0.482 15 T N -0.583 114.004 114.554 0.055 0.000 2.936 15 T HA 0.363 4.719 4.350 0.009 0.000 0.282 15 T C 0.227 174.925 174.700 -0.003 0.000 1.003 15 T CA -1.082 61.052 62.100 0.056 0.000 1.005 15 T CB 1.319 70.229 68.868 0.070 0.000 1.097 15 T HN -0.016 nan 8.240 nan 0.000 0.532 16 N N -0.781 117.915 118.700 -0.007 0.000 2.476 16 N HA 0.195 4.940 4.740 0.009 0.000 0.287 16 N C 0.754 176.196 175.510 -0.113 0.000 1.262 16 N CA -0.571 52.410 53.050 -0.115 0.000 0.980 16 N CB -0.377 38.016 38.487 -0.156 0.000 1.163 16 N HN 0.953 nan 8.380 nan 0.000 0.592 17 H N -3.435 115.398 119.070 -0.395 0.000 2.561 17 H HA 0.047 4.608 4.556 0.009 0.000 0.278 17 H C 0.072 175.323 175.328 -0.128 0.000 1.014 17 H CA 0.680 56.569 56.048 -0.264 0.000 1.211 17 H CB -0.376 29.226 29.762 -0.267 0.000 1.365 17 H HN 0.458 nan 8.280 nan 0.000 0.594 18 Y N 0.591 120.751 120.300 -0.233 0.000 2.523 18 Y HA 0.276 4.832 4.550 0.010 0.000 0.279 18 Y C 1.952 177.820 175.900 -0.054 0.000 1.139 18 Y CA -0.029 57.964 58.100 -0.179 0.000 1.296 18 Y CB 0.134 38.470 38.460 -0.206 0.000 1.045 18 Y HN 0.492 nan 8.280 nan 0.000 0.538 19 G N 0.786 109.644 108.800 0.096 0.000 2.132 19 G HA2 -0.231 3.735 3.960 0.009 0.000 0.228 19 G HA3 -0.231 3.735 3.960 0.009 0.000 0.228 19 G C 0.162 175.128 174.900 0.110 0.000 1.000 19 G CA 0.288 45.444 45.100 0.094 0.000 0.693 19 G HN 0.520 nan 8.290 nan 0.000 0.515 20 T N -2.075 112.554 114.554 0.126 0.000 2.924 20 T HA 0.715 5.070 4.350 0.009 0.000 0.291 20 T C 0.392 175.163 174.700 0.118 0.000 1.045 20 T CA -0.948 61.230 62.100 0.130 0.000 1.015 20 T CB 2.351 71.307 68.868 0.147 0.000 1.103 20 T HN 0.642 nan 8.240 nan 0.000 0.496 21 L N 2.625 123.910 121.223 0.104 0.000 2.628 21 L HA 0.193 4.538 4.340 0.009 0.000 0.274 21 L C 0.104 177.018 176.870 0.074 0.000 1.209 21 L CA -0.353 54.523 54.840 0.061 0.000 0.930 21 L CB -0.055 42.024 42.059 0.033 0.000 1.183 21 L HN 0.758 nan 8.230 nan 0.000 0.492 22 F N 3.994 123.877 119.950 -0.112 0.000 2.572 22 F HA 0.111 4.643 4.527 0.008 0.000 0.370 22 F C 1.432 177.152 175.800 -0.134 0.000 1.103 22 F CA 0.191 58.117 58.000 -0.124 0.000 1.286 22 F CB 1.267 40.181 39.000 -0.143 0.000 1.105 22 F HN 0.649 nan 8.300 nan 0.000 0.583 23 G N 3.759 112.090 108.800 -0.780 0.000 2.442 23 G HA2 -0.234 3.732 3.960 0.009 0.000 0.219 23 G HA3 -0.234 3.732 3.960 0.009 0.000 0.219 23 G C 1.569 175.958 174.900 -0.852 0.000 1.141 23 G CA 0.668 45.313 45.100 -0.757 0.000 0.763 23 G HN 0.941 nan 8.290 nan 0.000 0.554 24 G N 0.065 107.791 108.800 -1.790 0.000 2.432 24 G HA2 -0.121 3.845 3.960 0.009 0.000 0.219 24 G HA3 -0.121 3.845 3.960 0.009 0.000 0.219 24 G C 1.811 176.435 174.900 -0.460 0.000 1.135 24 G CA 1.672 46.235 45.100 -0.895 0.000 0.767 24 G HN 0.388 nan 8.290 nan 0.000 0.550 25 T N 0.577 114.839 114.554 -0.486 0.000 2.777 25 T HA -0.114 4.241 4.350 0.009 0.000 0.266 25 T C 2.617 176.893 174.700 -0.707 0.000 1.040 25 T CA 1.441 63.210 62.100 -0.551 0.000 1.141 25 T CB -0.318 68.192 68.868 -0.597 0.000 0.868 25 T HN 0.266 nan 8.240 nan 0.000 0.444 26 V N 1.087 120.731 119.914 -0.450 0.000 2.407 26 V HA -0.067 4.059 4.120 0.009 0.000 0.248 26 V C 2.162 178.213 176.094 -0.073 0.000 1.055 26 V CA 1.495 63.667 62.300 -0.214 0.000 1.049 26 V CB -0.921 30.905 31.823 0.006 0.000 0.662 26 V HN 0.481 nan 8.190 nan 0.000 0.455 27 L N 0.597 121.794 121.223 -0.042 0.000 2.046 27 L HA -0.050 4.296 4.340 0.009 0.000 0.208 27 L C 3.035 179.911 176.870 0.010 0.000 1.077 27 L CA 1.737 56.611 54.840 0.057 0.000 0.747 27 L CB -0.924 41.180 42.059 0.076 0.000 0.896 27 L HN 0.464 nan 8.230 nan 0.000 0.432 28 A N -0.899 121.876 122.820 -0.076 0.000 1.898 28 A HA -0.141 4.185 4.320 0.009 0.000 0.216 28 A C 0.976 178.598 177.584 0.062 0.000 1.181 28 A CA 0.672 52.683 52.037 -0.042 0.000 0.620 28 A CB -0.498 18.450 19.000 -0.086 0.000 0.819 28 A HN 0.289 nan 8.150 nan 0.000 0.442 32 Q N 0.610 120.362 119.800 -0.080 0.000 2.096 32 Q HA -0.066 4.280 4.340 0.009 0.000 0.204 32 Q C 2.111 178.142 176.000 0.052 0.000 0.982 32 Q CA 1.806 57.608 55.803 -0.001 0.000 0.850 32 Q CB -0.089 28.675 28.738 0.043 0.000 0.901 32 Q HN 0.396 nan 8.270 nan 0.000 0.422 33 A N 1.019 123.846 122.820 0.012 0.000 1.877 33 A HA -0.148 4.178 4.320 0.009 0.000 0.216 33 A C 2.285 179.878 177.584 0.016 0.000 1.186 33 A CA 1.690 53.742 52.037 0.026 0.000 0.620 33 A CB -0.785 18.231 19.000 0.026 0.000 0.822 33 A HN 0.416 nan 8.150 nan 0.000 0.443 34 A N -1.322 121.453 122.820 -0.074 0.000 1.902 34 A HA -0.029 4.296 4.320 0.009 0.000 0.217 34 A C 2.040 179.644 177.584 0.032 0.000 1.181 34 A CA 1.566 53.572 52.037 -0.051 0.000 0.623 34 A CB -0.720 18.158 19.000 -0.203 0.000 0.818 34 A HN 0.682 nan 8.150 nan 0.000 0.443 35 F N 0.762 120.659 119.950 -0.089 0.000 2.126 35 F HA -0.171 4.360 4.527 0.007 0.000 0.299 35 F C 2.191 177.985 175.800 -0.010 0.000 1.096 35 F CA 1.984 59.963 58.000 -0.036 0.000 1.255 35 F CB -0.274 38.704 39.000 -0.036 0.000 0.997 35 F HN 0.035 nan 8.300 nan 0.000 0.479 36 V N 0.400 120.481 119.914 0.277 0.000 2.307 36 V HA -0.262 3.864 4.120 0.009 0.000 0.245 36 V C 2.758 178.882 176.094 0.051 0.000 1.045 36 V CA 1.764 64.167 62.300 0.172 0.000 1.024 36 V CB -1.545 30.360 31.823 0.138 0.000 0.651 36 V HN 0.463 nan 8.190 nan 0.000 0.449 37 A N -0.021 122.823 122.820 0.040 0.000 1.933 37 A HA -0.127 4.199 4.320 0.009 0.000 0.218 37 A C 2.387 179.981 177.584 0.017 0.000 1.175 37 A CA 2.163 54.217 52.037 0.028 0.000 0.628 37 A CB -0.720 18.297 19.000 0.028 0.000 0.814 37 A HN 0.573 nan 8.150 nan 0.000 0.444 38 A N -0.288 122.518 122.820 -0.023 0.000 1.898 38 A HA -0.057 4.269 4.320 0.009 0.000 0.216 38 A C 2.441 179.986 177.584 -0.066 0.000 1.181 38 A CA 2.374 54.388 52.037 -0.039 0.000 0.620 38 A CB -1.365 17.581 19.000 -0.090 0.000 0.819 38 A HN 0.751 nan 8.150 nan 0.000 0.442 39 T N -1.778 112.679 114.554 -0.162 0.000 2.746 39 T HA -0.176 4.180 4.350 0.009 0.000 0.267 39 T C 1.959 176.627 174.700 -0.054 0.000 1.039 39 T CA 1.346 63.350 62.100 -0.159 0.000 1.142 39 T CB -0.408 68.347 68.868 -0.189 0.000 0.866 39 T HN 0.498 nan 8.240 nan 0.000 0.444 40 R N -0.121 120.372 120.500 -0.011 0.000 2.096 40 R HA -0.094 4.252 4.340 0.009 0.000 0.235 40 R C 2.565 178.878 176.300 0.023 0.000 1.127 40 R CA 1.786 57.893 56.100 0.012 0.000 0.968 40 R CB -0.472 29.846 30.300 0.030 0.000 0.861 40 R HN 0.619 nan 8.270 nan 0.000 0.440 41 H N 0.103 119.152 119.070 -0.035 0.000 2.343 41 H HA 0.097 4.659 4.556 0.009 0.000 0.303 41 H C 1.811 177.120 175.328 -0.032 0.000 1.068 41 H CA 1.639 57.671 56.048 -0.027 0.000 1.359 41 H CB -0.030 29.718 29.762 -0.023 0.000 1.402 41 H HN 0.191 nan 8.280 nan 0.000 0.515 42 A N 0.325 123.122 122.820 -0.038 0.000 2.014 42 A HA -0.023 4.302 4.320 0.009 0.000 0.218 42 A C 0.858 178.380 177.584 -0.103 0.000 1.163 42 A CA 0.900 52.887 52.037 -0.082 0.000 0.652 42 A CB -0.028 18.959 19.000 -0.023 0.000 0.808 42 A HN 0.513 nan 8.150 nan 0.000 0.449 43 R N -1.245 119.204 120.500 -0.086 0.000 3.651 43 R HA -0.180 4.166 4.340 0.009 0.000 0.292 43 R C -0.157 176.111 176.300 -0.052 0.000 1.161 43 R CA 1.724 57.784 56.100 -0.068 0.000 0.787 43 R CB -2.736 27.517 30.300 -0.078 0.000 1.249 43 R HN 0.953 nan 8.270 nan 0.000 0.476 44 K N -1.756 118.611 120.400 -0.055 0.000 2.614 44 K HA 0.454 4.780 4.320 0.009 0.000 0.293 44 K C -0.968 175.596 176.600 -0.061 0.000 1.045 44 K CA -1.201 55.060 56.287 -0.044 0.000 0.880 44 K CB 1.228 33.707 32.500 -0.036 0.000 1.552 44 K HN -0.115 nan 8.250 nan 0.000 0.404 45 K N 1.219 121.595 120.400 -0.039 0.000 2.401 45 K HA 0.239 4.565 4.320 0.009 0.000 0.278 45 K C 0.009 176.557 176.600 -0.087 0.000 1.018 45 K CA -0.414 55.846 56.287 -0.045 0.000 0.981 45 K CB 0.928 33.434 32.500 0.010 0.000 0.933 45 K HN 0.475 nan 8.250 nan 0.000 0.477 46 V N -0.569 119.235 119.914 -0.183 0.000 3.102 46 V HA 0.780 4.906 4.120 0.009 0.000 0.312 46 V C -0.558 175.469 176.094 -0.111 0.000 1.135 46 V CA -0.996 61.190 62.300 -0.189 0.000 1.022 46 V CB 1.876 33.514 31.823 -0.308 0.000 1.056 46 V HN 0.545 nan 8.190 nan 0.000 0.436 47 V N -1.586 118.320 119.914 -0.013 0.000 3.007 47 V HA 0.746 4.872 4.120 0.009 0.000 0.311 47 V C -0.161 175.996 176.094 0.105 0.000 1.120 47 V CA -0.397 61.964 62.300 0.102 0.000 0.980 47 V CB 1.561 33.444 31.823 0.099 0.000 1.033 47 V HN 1.004 nan 8.190 nan 0.000 0.429 48 T N 2.190 116.840 114.554 0.161 0.000 2.780 48 T HA 0.415 4.771 4.350 0.009 0.000 0.294 48 T C 0.474 175.262 174.700 0.148 0.000 0.949 48 T CA 0.479 62.679 62.100 0.166 0.000 1.074 48 T CB 1.555 70.539 68.868 0.193 0.000 0.910 48 T HN 0.947 nan 8.240 nan 0.000 0.501 49 V N 2.821 122.828 119.914 0.155 0.000 3.570 49 V HA 0.305 4.430 4.120 0.009 0.000 0.257 49 V C -0.190 176.030 176.094 0.211 0.000 1.272 49 V CA 0.686 63.074 62.300 0.147 0.000 1.079 49 V CB 0.046 31.936 31.823 0.112 0.000 0.829 49 V HN 0.975 nan 8.190 nan 0.000 0.454 50 H N -0.463 118.659 119.070 0.087 0.000 3.079 50 H HA 0.714 5.275 4.556 0.009 0.000 0.356 50 H C -0.900 174.457 175.328 0.048 0.000 1.221 50 H CA 0.180 56.260 56.048 0.054 0.000 1.185 50 H CB 1.969 31.744 29.762 0.023 0.000 1.882 50 H HN 0.237 nan 8.280 nan 0.000 0.543 51 A N 3.197 125.645 122.820 -0.619 0.000 2.422 51 A HA 0.623 4.949 4.320 0.009 0.000 0.302 51 A C -1.515 175.610 177.584 -0.764 0.000 1.041 51 A CA -0.318 51.352 52.037 -0.612 0.000 0.708 51 A CB 1.235 19.986 19.000 -0.415 0.000 1.257 51 A HN 0.820 nan 8.150 nan 0.000 0.414 52 D N -0.377 119.689 120.400 -0.556 0.000 2.583 52 D HA 0.594 5.240 4.640 0.009 0.000 0.248 52 D C 0.008 176.148 176.300 -0.267 0.000 1.209 52 D CA 0.018 53.823 54.000 -0.325 0.000 0.848 52 D CB 1.240 41.988 40.800 -0.087 0.000 1.431 52 D HN 1.944 nan 8.370 nan 0.000 0.436 53 A N -0.290 122.431 122.820 -0.165 0.000 2.415 53 A HA 0.026 4.351 4.320 0.009 0.000 0.292 53 A C -0.086 177.390 177.584 -0.181 0.000 1.452 53 A CA 0.495 52.452 52.037 -0.134 0.000 0.750 53 A CB -2.057 16.884 19.000 -0.100 0.000 1.099 53 A HN 0.713 nan 8.150 nan 0.000 0.391 54 V N 2.302 122.099 119.914 -0.194 0.000 2.406 54 V HA 0.380 4.505 4.120 0.009 0.000 0.272 54 V C 0.155 176.124 176.094 -0.208 0.000 1.043 54 V CA -0.434 61.714 62.300 -0.254 0.000 0.915 54 V CB 1.419 33.091 31.823 -0.252 0.000 0.988 54 V HN 0.588 nan 8.190 nan 0.000 0.466 55 D N 4.357 124.593 120.400 -0.274 0.000 2.375 55 D HA 0.416 5.062 4.640 0.009 0.000 0.247 55 D C -0.856 175.267 176.300 -0.294 0.000 1.061 55 D CA -0.193 53.711 54.000 -0.160 0.000 0.834 55 D CB 2.111 42.853 40.800 -0.097 0.000 1.247 55 D HN 0.315 nan 8.370 nan 0.000 0.489 56 F N 2.417 122.335 119.950 -0.054 0.000 2.303 56 F HA 0.222 4.755 4.527 0.009 0.000 0.368 56 F C 1.724 177.502 175.800 -0.038 0.000 1.105 56 F CA -0.666 57.307 58.000 -0.046 0.000 1.153 56 F CB 1.062 40.034 39.000 -0.047 0.000 1.362 56 F HN -0.038 nan 8.300 nan 0.000 0.511 57 K N 2.080 122.513 120.400 0.056 0.000 2.044 57 K HA 0.156 4.482 4.320 0.009 0.000 0.204 57 K C 0.556 177.184 176.600 0.046 0.000 1.049 57 K CA 0.871 57.175 56.287 0.029 0.000 0.945 57 K CB 0.207 32.691 32.500 -0.027 0.000 0.724 57 K HN 0.505 nan 8.250 nan 0.000 0.440 58 R N 0.482 121.033 120.500 0.084 0.000 2.725 58 R HA 0.302 4.648 4.340 0.009 0.000 0.277 58 R C -2.538 173.855 176.300 0.155 0.000 0.987 58 R CA -1.730 54.425 56.100 0.092 0.000 0.901 58 R CB 1.975 32.321 30.300 0.076 0.000 1.207 58 R HN -0.001 nan 8.270 nan 0.000 0.463 59 P HA 0.077 nan 4.420 nan 0.000 0.272 59 P C -0.689 176.726 177.300 0.191 0.000 1.223 59 P CA -0.265 62.914 63.100 0.132 0.000 0.784 59 P CB 0.930 32.677 31.700 0.077 0.000 0.923 60 V N 4.657 124.671 119.914 0.167 0.000 2.313 60 V HA 0.244 4.369 4.120 0.009 0.000 0.278 60 V C -1.787 174.395 176.094 0.146 0.000 1.017 60 V CA -1.863 60.538 62.300 0.167 0.000 0.823 60 V CB 1.020 32.924 31.823 0.134 0.000 1.010 60 V HN 0.602 nan 8.190 nan 0.000 0.443 61 P HA 0.092 nan 4.420 nan 0.000 0.272 61 P C 0.077 177.454 177.300 0.129 0.000 1.223 61 P CA -0.346 62.832 63.100 0.131 0.000 0.784 61 P CB 1.356 33.133 31.700 0.128 0.000 0.923 62 L N 1.641 122.939 121.223 0.125 0.000 2.525 62 L HA 0.077 4.422 4.340 0.009 0.000 0.278 62 L C 1.498 178.456 176.870 0.147 0.000 1.218 62 L CA 1.748 56.672 54.840 0.140 0.000 0.878 62 L CB -0.675 41.460 42.059 0.127 0.000 1.127 62 L HN 0.893 nan 8.230 nan 0.000 0.492 63 G N 2.892 111.799 108.800 0.179 0.000 2.176 63 G HA2 -0.259 3.707 3.960 0.009 0.000 0.253 63 G HA3 -0.259 3.707 3.960 0.009 0.000 0.253 63 G C 0.365 175.344 174.900 0.131 0.000 0.979 63 G CA 0.155 45.362 45.100 0.178 0.000 0.641 63 G HN 1.122 nan 8.290 nan 0.000 0.530 64 A N -0.393 122.496 122.820 0.116 0.000 2.332 64 A HA 0.737 5.063 4.320 0.009 0.000 0.258 64 A C 0.025 177.648 177.584 0.064 0.000 1.087 64 A CA 0.082 52.174 52.037 0.091 0.000 0.802 64 A CB 0.437 19.495 19.000 0.096 0.000 1.042 64 A HN 0.747 nan 8.150 nan 0.000 0.489 65 I N 1.060 121.656 120.570 0.043 0.000 2.354 65 I HA 0.420 4.596 4.170 0.009 0.000 0.292 65 I C 0.105 176.239 176.117 0.029 0.000 0.989 65 I CA -0.219 61.095 61.300 0.022 0.000 1.188 65 I CB 1.592 39.597 38.000 0.008 0.000 1.342 65 I HN 0.480 nan 8.210 nan 0.000 0.457 66 V N 2.461 122.410 119.914 0.057 0.000 2.715 66 V HA 0.729 4.854 4.120 0.009 0.000 0.310 66 V C -0.612 175.538 176.094 0.095 0.000 1.054 66 V CA -0.668 61.683 62.300 0.085 0.000 0.928 66 V CB 1.861 33.769 31.823 0.141 0.000 1.007 66 V HN 0.809 nan 8.190 nan 0.000 0.437 67 E N 3.220 123.492 120.200 0.119 0.000 2.199 67 E HA 0.540 4.896 4.350 0.009 0.000 0.265 67 E C -1.659 175.047 176.600 0.176 0.000 0.882 67 E CA -0.815 55.649 56.400 0.106 0.000 0.759 67 E CB 1.860 31.590 29.700 0.051 0.000 1.148 67 E HN 0.756 nan 8.360 nan 0.000 0.412 68 L N 4.647 125.957 121.223 0.144 0.000 2.295 68 L HA 0.508 4.853 4.340 0.009 0.000 0.285 68 L C -0.549 176.395 176.870 0.124 0.000 1.035 68 L CA -0.774 54.159 54.840 0.155 0.000 0.806 68 L CB 1.407 43.556 42.059 0.151 0.000 1.214 68 L HN 0.419 nan 8.230 nan 0.000 0.426 69 V N 3.521 123.526 119.914 0.152 0.000 2.483 69 V HA 0.780 4.905 4.120 0.009 0.000 0.297 69 V C -0.293 175.865 176.094 0.107 0.000 1.027 69 V CA -0.373 61.995 62.300 0.114 0.000 0.855 69 V CB 1.764 33.662 31.823 0.126 0.000 0.995 69 V HN 0.891 nan 8.190 nan 0.000 0.424 70 A N 7.620 130.485 122.820 0.074 0.000 2.318 70 A HA 0.966 5.292 4.320 0.009 0.000 0.324 70 A C -0.285 177.332 177.584 0.055 0.000 1.170 70 A CA -0.817 51.262 52.037 0.070 0.000 0.810 70 A CB 0.924 19.956 19.000 0.053 0.000 1.198 70 A HN 1.022 nan 8.150 nan 0.000 0.484 71 R N 2.163 122.697 120.500 0.057 0.000 2.574 71 R HA 0.623 4.968 4.340 0.009 0.000 0.288 71 R C -1.506 174.806 176.300 0.020 0.000 1.004 71 R CA -0.846 55.276 56.100 0.035 0.000 0.895 71 R CB 1.195 31.518 30.300 0.038 0.000 1.191 71 R HN 0.468 nan 8.270 nan 0.000 0.444 72 L N 3.165 124.381 121.223 -0.012 0.000 2.477 72 L HA 0.135 4.481 4.340 0.009 0.000 0.272 72 L C 0.394 177.236 176.870 -0.047 0.000 1.157 72 L CA 0.542 55.348 54.840 -0.056 0.000 0.889 72 L CB 0.594 42.564 42.059 -0.147 0.000 1.158 72 L HN 0.700 nan 8.230 nan 0.000 0.473 73 K N 3.476 123.857 120.400 -0.031 0.000 2.313 73 K HA 0.180 4.506 4.320 0.009 0.000 0.197 73 K C -0.209 176.372 176.600 -0.032 0.000 1.061 73 K CA 0.563 56.838 56.287 -0.020 0.000 0.980 73 K CB 0.348 32.849 32.500 0.001 0.000 0.888 73 K HN 0.858 nan 8.250 nan 0.000 0.502 74 E N -0.981 119.192 120.200 -0.045 0.000 2.401 74 E HA 0.408 4.764 4.350 0.009 0.000 0.280 74 E C -1.328 175.238 176.600 -0.057 0.000 1.039 74 E CA -0.876 55.498 56.400 -0.043 0.000 0.814 74 E CB 1.680 31.368 29.700 -0.020 0.000 1.275 74 E HN -0.268 nan 8.360 nan 0.000 0.448 75 V N 1.449 121.335 119.914 -0.046 0.000 2.709 75 V HA 0.643 4.769 4.120 0.009 0.000 0.308 75 V C 0.400 176.493 176.094 -0.002 0.000 1.062 75 V CA 0.113 62.395 62.300 -0.030 0.000 0.901 75 V CB 1.492 33.299 31.823 -0.028 0.000 1.003 75 V HN 0.934 nan 8.190 nan 0.000 0.425 76 G N 2.516 111.320 108.800 0.006 0.000 3.223 76 G HA2 0.221 4.187 3.960 0.009 0.000 0.198 76 G HA3 0.221 4.187 3.960 0.009 0.000 0.198 76 G C 0.809 175.719 174.900 0.016 0.000 1.980 76 G CA 0.484 45.588 45.100 0.008 0.000 0.828 76 G HN 0.619 nan 8.290 nan 0.000 0.680 77 R N -1.303 119.207 120.500 0.015 0.000 2.098 77 R HA 0.121 4.467 4.340 0.009 0.000 0.203 77 R C 2.361 178.675 176.300 0.022 0.000 1.166 77 R CA 1.581 57.692 56.100 0.017 0.000 1.090 77 R CB -0.079 30.227 30.300 0.010 0.000 0.992 77 R HN 0.502 nan 8.270 nan 0.000 0.477 78 T N -1.641 112.924 114.554 0.019 0.000 3.003 78 T HA 0.199 4.554 4.350 0.009 0.000 0.261 78 T C 0.681 175.395 174.700 0.023 0.000 1.003 78 T CA 0.049 62.160 62.100 0.020 0.000 0.917 78 T CB 0.323 69.199 68.868 0.013 0.000 1.084 78 T HN 0.238 nan 8.240 nan 0.000 0.522 82 V N 3.470 123.443 119.914 0.098 0.000 2.495 82 V HA 0.409 4.535 4.120 0.009 0.000 0.298 82 V C -0.146 176.044 176.094 0.160 0.000 1.031 82 V CA -0.671 61.692 62.300 0.106 0.000 0.871 82 V CB 1.673 33.562 31.823 0.111 0.000 0.988 82 V HN 0.705 nan 8.190 nan 0.000 0.432 83 E N 3.420 123.687 120.200 0.112 0.000 2.197 83 E HA 0.614 4.969 4.350 0.009 0.000 0.281 83 E C -1.621 175.062 176.600 0.139 0.000 0.995 83 E CA -0.403 56.063 56.400 0.111 0.000 0.808 83 E CB 1.855 31.592 29.700 0.062 0.000 1.093 83 E HN 0.488 nan 8.360 nan 0.000 0.394 84 V N 4.433 124.453 119.914 0.177 0.000 2.540 84 V HA 0.368 4.494 4.120 0.009 0.000 0.302 84 V C -0.241 175.913 176.094 0.100 0.000 1.035 84 V CA -0.700 61.694 62.300 0.158 0.000 0.873 84 V CB 1.696 33.638 31.823 0.199 0.000 0.992 84 V HN 0.764 nan 8.190 nan 0.000 0.428 88 V N 0.300 120.114 119.914 -0.166 0.000 2.398 88 V HA 0.712 4.838 4.120 0.009 0.000 0.286 88 V C -0.494 175.495 176.094 -0.174 0.000 1.026 88 V CA -0.506 61.646 62.300 -0.247 0.000 0.868 88 V CB 1.620 33.143 31.823 -0.499 0.000 0.982 88 V HN 0.551 nan 8.190 nan 0.000 0.443 89 E N 7.119 127.290 120.200 -0.048 0.000 2.063 89 E HA 0.467 4.823 4.350 0.009 0.000 0.265 89 E C -2.572 174.036 176.600 0.014 0.000 0.919 89 E CA -1.748 54.646 56.400 -0.010 0.000 0.756 89 E CB 1.386 31.080 29.700 -0.011 0.000 1.120 89 E HN 0.696 nan 8.360 nan 0.000 0.414 90 P HA -0.119 nan 4.420 nan 0.000 0.268 90 P C 0.573 177.904 177.300 0.051 0.000 1.208 90 P CA 0.012 63.156 63.100 0.073 0.000 0.777 90 P CB 0.822 32.590 31.700 0.113 0.000 0.875 91 V N -0.176 119.769 119.914 0.053 0.000 2.922 91 V HA 0.186 4.311 4.120 0.009 0.000 0.242 91 V C 0.514 176.631 176.094 0.039 0.000 1.094 91 V CA 0.683 63.007 62.300 0.040 0.000 1.106 91 V CB -0.712 31.137 31.823 0.042 0.000 0.799 91 V HN 0.226 nan 8.190 nan 0.000 0.474 92 K N 2.363 122.792 120.400 0.047 0.000 2.368 92 K HA 0.205 4.530 4.320 0.009 0.000 0.282 92 K C 0.130 176.754 176.600 0.039 0.000 1.035 92 K CA 0.000 56.312 56.287 0.042 0.000 0.973 92 K CB 0.850 33.377 32.500 0.046 0.000 0.957 92 K HN 0.460 nan 8.250 nan 0.000 0.474 93 E N 1.354 121.573 120.200 0.031 0.000 2.481 93 E HA -0.040 4.316 4.350 0.009 0.000 0.263 93 E C 0.955 177.574 176.600 0.032 0.000 0.992 93 E CA 1.798 58.215 56.400 0.028 0.000 0.938 93 E CB 0.338 30.051 29.700 0.021 0.000 0.933 93 E HN 0.692 nan 8.360 nan 0.000 0.453 94 G N 3.931 112.750 108.800 0.032 0.000 2.850 94 G HA2 -0.266 3.700 3.960 0.009 0.000 0.207 94 G HA3 -0.266 3.700 3.960 0.009 0.000 0.207 94 G C -0.197 174.731 174.900 0.046 0.000 1.302 94 G CA 0.039 45.160 45.100 0.035 0.000 0.832 94 G HN 0.613 nan 8.290 nan 0.000 0.543 95 E N 1.395 121.629 120.200 0.057 0.000 2.436 95 E HA 0.443 4.799 4.350 0.009 0.000 0.262 95 E C -0.019 176.636 176.600 0.091 0.000 1.063 95 E CA 0.375 56.824 56.400 0.081 0.000 0.944 95 E CB 0.700 30.458 29.700 0.097 0.000 0.950 95 E HN 0.323 nan 8.360 nan 0.000 0.444 96 E N 0.096 120.372 120.200 0.126 0.000 2.320 96 E HA 0.461 4.816 4.350 0.009 0.000 0.264 96 E C -1.224 175.501 176.600 0.210 0.000 0.923 96 E CA -0.993 55.487 56.400 0.133 0.000 0.796 96 E CB 1.890 31.662 29.700 0.119 0.000 1.262 96 E HN 0.517 nan 8.360 nan 0.000 0.428 97 A N 2.020 124.943 122.820 0.172 0.000 2.425 97 A HA 0.428 4.754 4.320 0.009 0.000 0.249 97 A C -0.895 176.942 177.584 0.421 0.000 1.084 97 A CA 0.051 52.213 52.037 0.209 0.000 0.781 97 A CB -0.256 18.810 19.000 0.110 0.000 1.019 97 A HN 0.511 nan 8.150 nan 0.000 0.490 98 Y N -0.141 120.372 120.300 0.354 0.000 2.553 98 Y HA 0.627 5.183 4.550 0.010 0.000 0.347 98 Y C -0.938 174.975 175.900 0.021 0.000 1.019 98 Y CA -1.821 56.423 58.100 0.239 0.000 1.032 98 Y CB 0.991 39.506 38.460 0.092 0.000 1.284 98 Y HN 0.523 nan 8.280 nan 0.000 0.466 99 L N 3.248 124.283 121.223 -0.313 0.000 2.361 99 L HA 0.580 4.926 4.340 0.009 0.000 0.278 99 L C 0.659 177.383 176.870 -0.243 0.000 1.113 99 L CA 0.644 54.982 54.840 -0.837 0.000 0.849 99 L CB 0.711 42.156 42.059 -1.023 0.000 1.155 99 L HN 1.001 nan 8.230 nan 0.000 0.452 100 A N 4.473 127.157 122.820 -0.227 0.000 1.956 100 A HA 0.750 5.076 4.320 0.009 0.000 0.212 100 A C 0.762 178.292 177.584 -0.091 0.000 1.188 100 A CA 0.790 52.814 52.037 -0.021 0.000 0.675 100 A CB -0.124 18.880 19.000 0.006 0.000 0.845 100 A HN 0.903 nan 8.150 nan 0.000 0.455 101 A N -1.281 121.416 122.820 -0.205 0.000 2.612 101 A HA 0.758 5.083 4.320 0.009 0.000 0.293 101 A C -0.622 176.798 177.584 -0.273 0.000 1.075 101 A CA -0.483 51.390 52.037 -0.274 0.000 0.680 101 A CB 1.050 19.828 19.000 -0.370 0.000 1.279 101 A HN 0.477 nan 8.150 nan 0.000 0.411 102 R N -0.057 120.279 120.500 -0.274 0.000 2.643 102 R HA 0.643 4.988 4.340 0.009 0.000 0.269 102 R C -0.543 175.646 176.300 -0.185 0.000 1.037 102 R CA 0.221 56.212 56.100 -0.182 0.000 0.894 102 R CB 2.078 32.284 30.300 -0.157 0.000 1.238 102 R HN 1.826 nan 8.270 nan 0.000 0.459 103 G N 0.319 109.058 108.800 -0.101 0.000 2.677 103 G HA2 0.565 4.531 3.960 0.009 0.000 0.291 103 G HA3 0.565 4.531 3.960 0.009 0.000 0.291 103 G C -1.488 173.313 174.900 -0.165 0.000 1.435 103 G CA -0.544 44.443 45.100 -0.189 0.000 0.826 103 G HN 0.685 nan 8.290 nan 0.000 0.491 104 G N -1.100 107.472 108.800 -0.379 0.000 2.452 104 G HA2 0.720 4.685 3.960 0.009 0.000 0.324 104 G HA3 0.720 4.685 3.960 0.009 0.000 0.324 104 G C -1.498 173.058 174.900 -0.574 0.000 1.214 104 G CA -0.619 44.328 45.100 -0.255 0.000 0.947 104 G HN 0.413 nan 8.290 nan 0.000 0.478 105 F N 0.370 120.326 119.950 0.011 0.000 2.576 105 F HA 0.549 5.082 4.527 0.010 0.000 0.313 105 F C -0.140 175.693 175.800 0.055 0.000 1.078 105 F CA -0.949 57.066 58.000 0.025 0.000 0.921 105 F CB 2.884 41.901 39.000 0.029 0.000 1.232 105 F HN 0.276 nan 8.300 nan 0.000 0.459 106 V N 4.644 124.706 119.914 0.246 0.000 2.409 106 V HA 0.476 4.601 4.120 0.009 0.000 0.291 106 V C -0.559 175.633 176.094 0.164 0.000 1.020 106 V CA -0.642 61.765 62.300 0.178 0.000 0.848 106 V CB 1.531 33.454 31.823 0.166 0.000 0.990 106 V HN 0.467 nan 8.190 nan 0.000 0.430 107 L N 5.099 126.387 121.223 0.108 0.000 2.333 107 L HA 0.719 5.064 4.340 0.009 0.000 0.269 107 L C -0.484 176.409 176.870 0.038 0.000 1.010 107 L CA -0.725 54.156 54.840 0.069 0.000 0.818 107 L CB 2.220 44.291 42.059 0.020 0.000 1.306 107 L HN 0.343 nan 8.230 nan 0.000 0.430 108 V N 1.194 121.123 119.914 0.026 0.000 2.487 108 V HA 0.614 4.739 4.120 0.009 0.000 0.298 108 V C 0.307 176.398 176.094 -0.005 0.000 1.028 108 V CA -0.829 61.482 62.300 0.017 0.000 0.860 108 V CB 1.785 33.625 31.823 0.028 0.000 0.991 108 V HN 0.915 nan 8.190 nan 0.000 0.427 109 A N 4.536 127.351 122.820 -0.007 0.000 2.354 109 A HA 0.810 5.135 4.320 0.009 0.000 0.269 109 A C -0.160 177.420 177.584 -0.007 0.000 1.109 109 A CA -0.230 51.795 52.037 -0.020 0.000 0.800 109 A CB 0.906 19.896 19.000 -0.016 0.000 1.045 109 A HN 1.554 nan 8.150 nan 0.000 0.489 110 V N 0.184 120.093 119.914 -0.009 0.000 2.962 110 V HA 0.728 4.854 4.120 0.009 0.000 0.313 110 V C -0.561 175.534 176.094 0.002 0.000 1.099 110 V CA -0.865 61.436 62.300 0.003 0.000 0.971 110 V CB 1.838 33.669 31.823 0.013 0.000 1.028 110 V HN 0.956 nan 8.190 nan 0.000 0.430 111 D N 1.012 121.415 120.400 0.005 0.000 2.447 111 D HA 0.230 4.876 4.640 0.009 0.000 0.265 111 D C 0.818 177.124 176.300 0.009 0.000 1.250 111 D CA -0.244 53.758 54.000 0.004 0.000 1.046 111 D CB 0.705 41.507 40.800 0.004 0.000 1.095 111 D HN 0.630 nan 8.370 nan 0.000 0.555 112 E N -1.018 119.187 120.200 0.009 0.000 2.265 112 E HA -0.125 4.231 4.350 0.009 0.000 0.196 112 E C 1.736 178.345 176.600 0.014 0.000 0.996 112 E CA 1.043 57.450 56.400 0.012 0.000 0.832 112 E CB 0.005 29.711 29.700 0.010 0.000 0.756 112 E HN 0.390 nan 8.360 nan 0.000 0.491 113 R N -1.632 118.875 120.500 0.012 0.000 2.299 113 R HA 0.167 4.513 4.340 0.009 0.000 0.197 113 R C 1.152 177.462 176.300 0.016 0.000 0.971 113 R CA 0.592 56.700 56.100 0.013 0.000 1.030 113 R CB 0.350 30.657 30.300 0.010 0.000 0.932 113 R HN 0.227 nan 8.270 nan 0.000 0.477 114 G N 1.718 110.529 108.800 0.017 0.000 2.141 114 G HA2 -0.322 3.643 3.960 0.009 0.000 0.242 114 G HA3 -0.322 3.643 3.960 0.009 0.000 0.242 114 G C 0.019 174.930 174.900 0.019 0.000 0.982 114 G CA 0.027 45.139 45.100 0.021 0.000 0.662 114 G HN 0.343 nan 8.290 nan 0.000 0.527 115 R N 0.762 121.270 120.500 0.014 0.000 2.404 115 R HA 0.529 4.875 4.340 0.009 0.000 0.291 115 R C -2.369 173.937 176.300 0.011 0.000 1.025 115 R CA -2.061 54.046 56.100 0.013 0.000 0.991 115 R CB 0.903 31.209 30.300 0.010 0.000 1.053 115 R HN 0.000 nan 8.270 nan 0.000 0.479 116 P HA -0.093 nan 4.420 nan 0.000 0.261 116 P C -1.253 176.051 177.300 0.006 0.000 1.173 116 P CA 0.620 63.726 63.100 0.010 0.000 0.760 116 P CB 0.864 32.571 31.700 0.011 0.000 0.783 117 S N 3.974 119.677 115.700 0.004 0.000 2.526 117 S HA 0.616 5.092 4.470 0.009 0.000 0.293 117 S C -2.741 171.861 174.600 0.002 0.000 1.092 117 S CA -2.287 55.913 58.200 0.001 0.000 0.980 117 S CB 0.702 63.901 63.200 -0.003 0.000 1.048 117 S HN 0.092 nan 8.310 nan 0.000 0.483 118 P HA 0.121 nan 4.420 nan 0.000 0.266 118 P C -0.920 176.382 177.300 0.003 0.000 1.195 118 P CA -0.245 62.858 63.100 0.006 0.000 0.768 118 P CB 0.417 32.118 31.700 0.002 0.000 0.838 119 V N 1.074 121.000 119.914 0.020 0.000 2.815 119 V HA 0.709 4.835 4.120 0.009 0.000 0.314 119 V C -2.619 173.491 176.094 0.027 0.000 1.064 119 V CA -3.073 59.239 62.300 0.020 0.000 0.952 119 V CB 1.203 33.084 31.823 0.096 0.000 1.020 119 V HN 0.297 nan 8.190 nan 0.000 0.439 120 P HA 0.271 nan 4.420 nan 0.000 0.268 120 P C -2.580 174.811 177.300 0.152 0.000 1.208 120 P CA -0.651 62.423 63.100 -0.043 0.000 0.777 120 P CB -0.206 31.365 31.700 -0.215 0.000 0.875 121 P HA 0.070 nan 4.420 nan 0.000 0.274 121 P C -0.660 176.761 177.300 0.202 0.000 1.246 121 P CA -0.159 63.023 63.100 0.136 0.000 0.795 121 P CB 0.363 32.103 31.700 0.065 0.000 1.006 122 L N -0.765 120.522 121.223 0.106 0.000 2.416 122 L HA 0.637 4.982 4.340 0.009 0.000 0.262 122 L C 0.215 177.119 176.870 0.056 0.000 1.093 122 L CA -0.586 54.294 54.840 0.067 0.000 0.801 122 L CB -0.205 41.811 42.059 -0.071 0.000 1.191 122 L HN 0.649 nan 8.230 nan 0.000 0.459 123 E N 0.000 120.229 120.200 0.049 0.000 2.725 123 E HA 0.000 4.356 4.350 0.009 0.000 0.291 123 E CA 0.000 56.420 56.400 0.033 0.000 0.976 123 E CB 0.000 29.723 29.700 0.039 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440