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 2p42_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.051 176.000 0.084 0.000 1.003 1 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 V N 2.550 122.528 119.914 0.106 0.000 2.530 2 V HA 0.247 4.368 4.120 0.002 0.000 0.282 2 V C 0.005 176.151 176.094 0.087 0.000 1.048 2 V CA -0.044 62.330 62.300 0.124 0.000 0.997 2 V CB 1.433 33.350 31.823 0.157 0.000 0.987 2 V HN 0.610 nan 8.190 nan 0.000 0.477 3 Q N 3.422 123.271 119.800 0.080 0.000 2.330 3 Q HA 0.549 4.891 4.340 0.002 0.000 0.269 3 Q C -1.392 174.637 176.000 0.048 0.000 1.022 3 Q CA -0.492 55.347 55.803 0.060 0.000 0.796 3 Q CB 1.730 30.501 28.738 0.055 0.000 1.271 3 Q HN 0.599 nan 8.270 nan 0.000 0.450 4 L N 4.053 125.289 121.223 0.022 0.000 2.282 4 L HA 0.347 4.688 4.340 0.002 0.000 0.287 4 L C -0.883 175.995 176.870 0.014 0.000 1.075 4 L CA -0.137 54.696 54.840 -0.012 0.000 0.839 4 L CB 1.132 43.143 42.059 -0.079 0.000 1.219 4 L HN 0.455 nan 8.230 nan 0.000 0.434 5 V N 4.164 124.093 119.914 0.025 0.000 2.372 5 V HA 0.201 4.322 4.120 0.002 0.000 0.261 5 V C 0.482 176.611 176.094 0.058 0.000 1.055 5 V CA -0.601 61.726 62.300 0.045 0.000 0.930 5 V CB 0.479 32.331 31.823 0.047 0.000 1.031 5 V HN 0.666 nan 8.190 nan 0.000 0.479 6 E N 3.245 123.495 120.200 0.083 0.000 2.242 6 E HA 0.677 5.028 4.350 0.002 0.000 0.275 6 E C -0.171 176.502 176.600 0.121 0.000 1.002 6 E CA -0.349 56.136 56.400 0.141 0.000 0.841 6 E CB 1.729 31.539 29.700 0.184 0.000 1.109 6 E HN 0.790 nan 8.360 nan 0.000 0.394 7 S N 0.507 116.287 115.700 0.134 0.000 2.685 7 S HA 0.888 5.360 4.470 0.002 0.000 0.282 7 S C 0.312 174.943 174.600 0.052 0.000 1.159 7 S CA -0.403 57.846 58.200 0.082 0.000 0.833 7 S CB 1.667 64.912 63.200 0.076 0.000 1.151 7 S HN 0.927 nan 8.310 nan 0.000 0.485 8 G N -0.185 108.621 108.800 0.010 0.000 2.527 8 G HA2 0.368 4.329 3.960 0.002 0.000 0.227 8 G HA3 0.368 4.329 3.960 0.002 0.000 0.227 8 G C 0.825 175.680 174.900 -0.076 0.000 1.291 8 G CA 0.401 45.476 45.100 -0.042 0.000 0.904 8 G HN 2.752 nan 8.290 nan 0.000 0.577 9 G N -1.672 107.040 108.800 -0.147 0.000 2.645 9 G HA2 0.431 4.392 3.960 0.002 0.000 0.246 9 G HA3 0.431 4.392 3.960 0.002 0.000 0.246 9 G C 1.158 175.988 174.900 -0.116 0.000 1.322 9 G CA 1.418 46.413 45.100 -0.176 0.000 0.898 9 G HN 3.347 nan 8.290 nan 0.000 0.573 10 G N -2.272 106.472 108.800 -0.093 0.000 2.416 10 G HA2 0.389 4.350 3.960 0.002 0.000 0.203 10 G HA3 0.389 4.350 3.960 0.002 0.000 0.203 10 G C -0.418 174.449 174.900 -0.054 0.000 1.227 10 G CA 0.307 45.373 45.100 -0.056 0.000 1.041 10 G HN 2.284 nan 8.290 nan 0.000 0.546 11 L N 0.240 121.439 121.223 -0.039 0.000 2.292 11 L HA 0.881 5.222 4.340 0.002 0.000 0.284 11 L C 0.256 177.104 176.870 -0.038 0.000 1.065 11 L CA -0.316 54.506 54.840 -0.029 0.000 0.806 11 L CB 1.355 43.404 42.059 -0.018 0.000 1.175 11 L HN 1.562 nan 8.230 nan 0.000 0.431 12 V N 4.264 124.157 119.914 -0.035 0.000 3.178 12 V HA 0.471 4.593 4.120 0.002 0.000 0.302 12 V C -0.974 175.107 176.094 -0.022 0.000 1.262 12 V CA -0.657 61.621 62.300 -0.036 0.000 1.030 12 V CB 2.573 34.361 31.823 -0.057 0.000 1.074 12 V HN 0.902 nan 8.190 nan 0.000 0.438 13 Q N 2.532 122.320 119.800 -0.019 0.000 2.340 13 Q HA 0.698 5.039 4.340 0.002 0.000 0.249 13 Q C 0.279 176.275 176.000 -0.007 0.000 0.957 13 Q CA 0.491 56.287 55.803 -0.010 0.000 0.882 13 Q CB 1.191 29.923 28.738 -0.010 0.000 1.235 13 Q HN 1.122 nan 8.270 nan 0.000 0.439 14 A N 1.300 124.121 122.820 0.001 0.000 2.565 14 A HA 0.378 4.699 4.320 0.002 0.000 0.237 14 A C 1.287 178.873 177.584 0.003 0.000 1.053 14 A CA 0.750 52.791 52.037 0.007 0.000 0.755 14 A CB -0.796 18.211 19.000 0.010 0.000 0.980 14 A HN 1.081 nan 8.150 nan 0.000 0.506 15 G N 1.294 110.098 108.800 0.007 0.000 2.241 15 G HA2 -0.023 3.938 3.960 0.002 0.000 0.244 15 G HA3 -0.023 3.938 3.960 0.002 0.000 0.244 15 G C 0.997 175.894 174.900 -0.005 0.000 0.998 15 G CA 0.613 45.714 45.100 0.002 0.000 0.621 15 G HN 1.943 nan 8.290 nan 0.000 0.519 16 G N -0.501 108.292 108.800 -0.013 0.000 2.525 16 G HA2 0.664 4.626 3.960 0.002 0.000 0.287 16 G HA3 0.664 4.626 3.960 0.002 0.000 0.287 16 G C -0.092 174.783 174.900 -0.043 0.000 1.350 16 G CA 0.664 45.748 45.100 -0.028 0.000 1.039 16 G HN 1.064 nan 8.290 nan 0.000 0.513 17 S N -1.434 114.227 115.700 -0.065 0.000 2.570 17 S HA 0.751 5.222 4.470 0.002 0.000 0.286 17 S C -0.895 173.626 174.600 -0.132 0.000 1.099 17 S CA -0.474 57.667 58.200 -0.099 0.000 0.913 17 S CB 1.793 64.942 63.200 -0.086 0.000 1.085 17 S HN 0.477 nan 8.310 nan 0.000 0.480 18 L N 1.124 122.230 121.223 -0.195 0.000 2.469 18 L HA 0.624 4.966 4.340 0.002 0.000 0.256 18 L C -0.713 175.997 176.870 -0.267 0.000 1.006 18 L CA -0.697 54.012 54.840 -0.218 0.000 0.832 18 L CB 2.330 44.232 42.059 -0.262 0.000 1.421 18 L HN 0.482 nan 8.230 nan 0.000 0.410 19 R N 1.553 121.914 120.500 -0.231 0.000 2.740 19 R HA 0.745 5.087 4.340 0.002 0.000 0.282 19 R C -1.742 174.399 176.300 -0.265 0.000 0.969 19 R CA -0.656 55.298 56.100 -0.245 0.000 0.918 19 R CB 2.042 32.257 30.300 -0.143 0.000 1.175 19 R HN 0.536 nan 8.270 nan 0.000 0.464 20 L N 1.345 122.350 121.223 -0.364 0.000 2.342 20 L HA 0.511 4.852 4.340 0.002 0.000 0.271 20 L C -0.442 176.370 176.870 -0.096 0.000 1.008 20 L CA -0.571 54.045 54.840 -0.373 0.000 0.818 20 L CB 2.367 43.866 42.059 -0.935 0.000 1.296 20 L HN 0.623 nan 8.230 nan 0.000 0.427 21 S N 0.561 116.361 115.700 0.167 0.000 2.569 21 S HA 0.627 5.098 4.470 0.002 0.000 0.280 21 S C -1.535 173.259 174.600 0.322 0.000 1.111 21 S CA -0.615 57.772 58.200 0.311 0.000 0.887 21 S CB 2.211 65.601 63.200 0.316 0.000 1.095 21 S HN 0.700 nan 8.310 nan 0.000 0.476 22 c N 2.191 120.861 118.600 0.117 0.000 2.752 22 c HA 0.832 5.403 4.570 0.002 0.000 0.360 22 c C -1.017 173.011 174.090 -0.103 0.000 1.081 22 c CA -0.187 56.146 56.329 0.006 0.000 1.272 22 c CB -0.264 42.155 42.510 -0.152 0.000 1.754 22 c HN 1.060 nan 8.230 nan 0.000 0.483 23 A N 4.485 127.283 122.820 -0.037 0.000 2.319 23 A HA 0.867 5.188 4.320 0.002 0.000 0.310 23 A C -0.026 177.565 177.584 0.011 0.000 1.152 23 A CA 0.166 52.193 52.037 -0.016 0.000 0.783 23 A CB 1.058 20.075 19.000 0.028 0.000 1.184 23 A HN 2.092 nan 8.150 nan 0.000 0.474 24 A N 2.307 125.149 122.820 0.036 0.000 2.363 24 A HA 0.672 4.993 4.320 0.002 0.000 0.270 24 A C 0.592 178.240 177.584 0.107 0.000 1.121 24 A CA 0.302 52.394 52.037 0.091 0.000 0.800 24 A CB 0.011 19.131 19.000 0.201 0.000 1.052 24 A HN 1.846 nan 8.150 nan 0.000 0.493 25 S N 0.890 116.651 115.700 0.101 0.000 2.568 25 S HA 0.774 5.245 4.470 0.002 0.000 0.293 25 S C 0.578 175.241 174.600 0.105 0.000 1.089 25 S CA -0.008 58.243 58.200 0.086 0.000 0.945 25 S CB 1.580 64.816 63.200 0.059 0.000 1.077 25 S HN 2.510 nan 8.310 nan 0.000 0.485 26 G N -0.010 108.841 108.800 0.084 0.000 2.194 26 G HA2 -0.232 3.729 3.960 0.002 0.000 0.236 26 G HA3 -0.232 3.729 3.960 0.002 0.000 0.236 26 G C -0.400 174.575 174.900 0.125 0.000 0.987 26 G CA 0.131 45.280 45.100 0.083 0.000 0.635 26 G HN 1.051 nan 8.290 nan 0.000 0.520 27 Y N 1.375 121.658 120.300 -0.029 0.000 2.328 27 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 27 Y C 1.062 176.840 175.900 -0.204 0.000 1.008 27 Y CA -0.550 57.489 58.100 -0.101 0.000 1.129 27 Y CB 1.574 39.929 38.460 -0.174 0.000 1.185 27 Y HN 0.293 nan 8.280 nan 0.000 0.476 28 A N 5.192 127.553 122.820 -0.764 0.000 2.238 28 A HA 0.144 4.465 4.320 0.002 0.000 0.208 28 A C -0.580 176.288 177.584 -1.193 0.000 1.177 28 A CA 0.665 52.165 52.037 -0.894 0.000 0.804 28 A CB -0.530 17.880 19.000 -0.984 0.000 0.823 28 A HN 0.711 nan 8.150 nan 0.000 0.482 29 Y N -1.809 117.902 120.300 -0.981 0.000 2.914 29 Y HA 0.531 5.082 4.550 0.001 0.000 0.315 29 Y C 0.435 176.124 175.900 -0.353 0.000 1.345 29 Y CA -1.146 56.578 58.100 -0.627 0.000 1.121 29 Y CB 0.452 38.534 38.460 -0.631 0.000 1.363 29 Y HN -0.169 nan 8.280 nan 0.000 0.566 30 T N 0.830 115.419 114.554 0.059 0.000 2.767 30 T HA 0.319 4.670 4.350 0.002 0.000 0.284 30 T C -1.304 173.493 174.700 0.162 0.000 0.973 30 T CA -0.568 61.588 62.100 0.093 0.000 0.996 30 T CB -0.169 68.743 68.868 0.073 0.000 0.927 30 T HN 0.183 nan 8.240 nan 0.000 0.456 31 Y N 2.793 123.240 120.300 0.246 0.000 2.537 31 Y HA 0.174 4.724 4.550 0.000 0.000 0.339 31 Y C 1.558 177.497 175.900 0.065 0.000 1.066 31 Y CA -0.794 57.375 58.100 0.116 0.000 1.357 31 Y CB -0.262 38.200 38.460 0.004 0.000 1.175 31 Y HN 0.622 nan 8.280 nan 0.000 0.525 32 I N 2.025 122.719 120.570 0.206 0.000 2.202 32 I HA -0.257 3.914 4.170 0.002 0.000 0.242 32 I C 0.337 176.468 176.117 0.022 0.000 1.091 32 I CA 1.284 62.638 61.300 0.089 0.000 1.368 32 I CB -0.104 37.950 38.000 0.090 0.000 1.058 32 I HN 0.476 nan 8.210 nan 0.000 0.410 36 W N -0.333 120.824 121.300 -0.239 0.000 2.739 36 W HA 0.758 5.421 4.660 0.004 0.000 0.331 36 W C -1.008 175.364 176.519 -0.246 0.000 1.049 36 W CA -0.602 56.710 57.345 -0.054 0.000 1.234 36 W CB 2.045 31.550 29.460 0.075 0.000 1.404 36 W HN 0.368 nan 8.180 nan 0.000 0.477 37 F N 2.188 122.324 119.950 0.311 0.000 2.618 37 F HA 0.716 5.245 4.527 0.004 0.000 0.332 37 F C 0.317 176.246 175.800 0.214 0.000 1.061 37 F CA -1.418 56.731 58.000 0.248 0.000 0.974 37 F CB 1.814 40.995 39.000 0.301 0.000 1.310 37 F HN 0.226 nan 8.300 nan 0.000 0.491 38 R N 0.818 121.442 120.500 0.206 0.000 2.739 38 R HA 0.671 5.012 4.340 0.002 0.000 0.271 38 R C -1.951 174.375 176.300 0.042 0.000 1.010 38 R CA -1.057 54.986 56.100 -0.094 0.000 0.897 38 R CB 2.383 32.224 30.300 -0.764 0.000 1.236 38 R HN 0.717 nan 8.270 nan 0.000 0.466 39 Q N 1.603 121.436 119.800 0.055 0.000 2.263 39 Q HA 0.560 4.901 4.340 0.002 0.000 0.266 39 Q C -1.514 174.509 176.000 0.038 0.000 1.002 39 Q CA -0.586 55.258 55.803 0.069 0.000 0.790 39 Q CB 2.455 31.270 28.738 0.128 0.000 1.272 39 Q HN 0.845 nan 8.270 nan 0.000 0.435 40 A N 4.305 127.137 122.820 0.021 0.000 2.271 40 A HA 0.694 5.015 4.320 0.002 0.000 0.288 40 A C -2.380 175.222 177.584 0.029 0.000 1.094 40 A CA -1.372 50.682 52.037 0.028 0.000 0.828 40 A CB -0.012 19.003 19.000 0.025 0.000 1.091 40 A HN 0.585 nan 8.150 nan 0.000 0.493 41 P HA 0.254 nan 4.420 nan 0.000 0.263 41 P C 0.930 178.239 177.300 0.015 0.000 1.195 41 P CA 1.859 64.973 63.100 0.023 0.000 0.762 41 P CB 0.512 32.225 31.700 0.023 0.000 0.799 42 G N 1.725 110.530 108.800 0.008 0.000 2.199 42 G HA2 -0.210 3.751 3.960 0.002 0.000 0.254 42 G HA3 -0.210 3.751 3.960 0.002 0.000 0.254 42 G C 0.205 175.105 174.900 -0.000 0.000 0.982 42 G CA -0.019 45.082 45.100 0.002 0.000 0.632 42 G HN 0.524 nan 8.290 nan 0.000 0.529 43 K N 0.611 121.012 120.400 0.002 0.000 2.238 43 K HA 0.533 4.854 4.320 0.002 0.000 0.239 43 K C 0.162 176.759 176.600 -0.005 0.000 0.987 43 K CA -0.765 55.522 56.287 0.001 0.000 0.857 43 K CB 1.387 33.891 32.500 0.007 0.000 1.154 43 K HN 0.361 nan 8.250 nan 0.000 0.439 44 E N 1.493 121.689 120.200 -0.006 0.000 2.373 44 E HA 0.082 4.433 4.350 0.002 0.000 0.263 44 E C 0.040 176.638 176.600 -0.003 0.000 1.073 44 E CA -0.353 56.038 56.400 -0.015 0.000 0.894 44 E CB 1.088 30.781 29.700 -0.011 0.000 1.008 44 E HN 0.237 nan 8.360 nan 0.000 0.420 45 R N 1.982 122.468 120.500 -0.023 0.000 2.570 45 R HA -0.040 4.301 4.340 0.002 0.000 0.277 45 R C -0.197 176.162 176.300 0.099 0.000 1.039 45 R CA 0.510 56.619 56.100 0.015 0.000 1.065 45 R CB 0.473 30.712 30.300 -0.102 0.000 0.964 45 R HN 0.553 nan 8.270 nan 0.000 0.428 46 E N 2.732 123.032 120.200 0.166 0.000 2.248 46 E HA 0.317 4.668 4.350 0.002 0.000 0.267 46 E C -0.915 175.809 176.600 0.207 0.000 0.877 46 E CA -1.024 55.471 56.400 0.159 0.000 0.759 46 E CB 1.547 31.285 29.700 0.064 0.000 1.182 46 E HN 0.787 nan 8.360 nan 0.000 0.418 47 G N 2.009 110.883 108.800 0.123 0.000 2.378 47 G HA2 0.267 4.228 3.960 0.002 0.000 0.255 47 G HA3 0.267 4.228 3.960 0.002 0.000 0.255 47 G C 0.454 175.223 174.900 -0.219 0.000 1.270 47 G CA -0.368 44.534 45.100 -0.330 0.000 0.876 47 G HN 0.386 nan 8.290 nan 0.000 0.521 48 V N 2.230 122.006 119.914 -0.231 0.000 2.627 48 V HA 0.530 4.651 4.120 0.002 0.000 0.239 48 V C 1.332 177.459 176.094 0.054 0.000 1.077 48 V CA 1.648 63.962 62.300 0.023 0.000 1.103 48 V CB -0.360 31.613 31.823 0.249 0.000 0.802 48 V HN 1.046 nan 8.190 nan 0.000 0.482 49 A N -1.100 121.704 122.820 -0.026 0.000 2.604 49 A HA 0.919 5.240 4.320 0.002 0.000 0.295 49 A C -0.902 176.603 177.584 -0.132 0.000 1.067 49 A CA 0.189 52.174 52.037 -0.086 0.000 0.683 49 A CB 1.563 20.623 19.000 0.100 0.000 1.281 49 A HN 0.785 nan 8.150 nan 0.000 0.407 53 S N -1.431 114.181 115.700 -0.147 0.000 2.515 53 S HA 0.175 4.646 4.470 0.002 0.000 0.231 53 S C 1.710 176.293 174.600 -0.028 0.000 0.987 53 S CA 0.622 58.796 58.200 -0.043 0.000 0.936 53 S CB -0.458 62.743 63.200 0.000 0.000 0.766 53 S HN 0.784 nan 8.310 nan 0.000 0.528 54 G N 0.345 109.116 108.800 -0.049 0.000 3.233 54 G HA2 0.447 4.408 3.960 0.002 0.000 0.227 54 G HA3 0.447 4.408 3.960 0.002 0.000 0.227 54 G C 1.024 175.914 174.900 -0.016 0.000 1.175 54 G CA -0.097 44.989 45.100 -0.023 0.000 0.781 54 G HN 1.197 nan 8.290 nan 0.000 0.542 55 G N -1.416 107.370 108.800 -0.022 0.000 2.148 55 G HA2 0.023 3.985 3.960 0.002 0.000 0.254 55 G HA3 0.023 3.985 3.960 0.002 0.000 0.254 55 G C 0.655 175.551 174.900 -0.007 0.000 0.981 55 G CA 0.340 45.441 45.100 0.001 0.000 0.670 55 G HN 1.126 nan 8.290 nan 0.000 0.528 56 G N -2.358 106.419 108.800 -0.038 0.000 3.075 56 G HA2 0.673 4.634 3.960 0.002 0.000 0.253 56 G HA3 0.673 4.634 3.960 0.002 0.000 0.253 56 G C 1.218 176.091 174.900 -0.046 0.000 1.353 56 G CA 0.651 45.737 45.100 -0.022 0.000 1.051 56 G HN 1.826 nan 8.290 nan 0.000 0.553 57 G N -1.113 107.691 108.800 0.007 0.000 2.225 57 G HA2 -0.204 3.758 3.960 0.002 0.000 0.267 57 G HA3 -0.204 3.758 3.960 0.002 0.000 0.267 57 G C 0.447 175.407 174.900 0.101 0.000 1.024 57 G CA 0.720 45.864 45.100 0.074 0.000 0.784 57 G HN 1.038 nan 8.290 nan 0.000 0.507 58 T N 0.438 115.012 114.554 0.034 0.000 2.888 58 T HA 0.534 4.885 4.350 0.002 0.000 0.301 58 T C 0.460 175.107 174.700 -0.087 0.000 1.001 58 T CA 0.304 62.383 62.100 -0.036 0.000 1.147 58 T CB 1.398 70.257 68.868 -0.016 0.000 0.931 58 T HN 0.399 nan 8.240 nan 0.000 0.541 59 L N 2.822 123.904 121.223 -0.235 0.000 2.409 59 L HA 0.606 4.947 4.340 0.002 0.000 0.262 59 L C -1.293 175.329 176.870 -0.414 0.000 0.992 59 L CA -1.138 53.581 54.840 -0.202 0.000 0.817 59 L CB 1.910 43.897 42.059 -0.121 0.000 1.350 59 L HN 0.611 nan 8.230 nan 0.000 0.411 60 Y N 0.394 120.696 120.300 0.004 0.000 2.512 60 Y HA 0.663 5.215 4.550 0.003 0.000 0.348 60 Y C 0.407 176.283 175.900 -0.040 0.000 0.990 60 Y CA -0.870 57.225 58.100 -0.008 0.000 1.033 60 Y CB 2.038 40.497 38.460 -0.000 0.000 1.259 60 Y HN 0.603 nan 8.280 nan 0.000 0.461 61 A N 1.091 123.974 122.820 0.104 0.000 2.498 61 A HA 0.018 4.340 4.320 0.002 0.000 0.239 61 A C 1.102 178.694 177.584 0.013 0.000 1.068 61 A CA 0.379 52.431 52.037 0.026 0.000 0.766 61 A CB -0.059 18.934 19.000 -0.012 0.000 1.003 61 A HN 1.023 nan 8.150 nan 0.000 0.497 62 D N 1.326 121.724 120.400 -0.004 0.000 2.158 62 D HA -0.200 4.441 4.640 0.002 0.000 0.197 62 D C 2.039 178.301 176.300 -0.064 0.000 0.995 62 D CA 2.336 56.323 54.000 -0.022 0.000 0.846 62 D CB 0.092 40.882 40.800 -0.017 0.000 0.941 62 D HN 0.627 nan 8.370 nan 0.000 0.456 63 S N -0.850 114.800 115.700 -0.083 0.000 2.515 63 S HA -0.085 4.387 4.470 0.002 0.000 0.231 63 S C 1.762 176.230 174.600 -0.220 0.000 0.987 63 S CA 0.817 58.946 58.200 -0.118 0.000 0.936 63 S CB 0.111 63.254 63.200 -0.096 0.000 0.766 63 S HN 0.309 nan 8.310 nan 0.000 0.528 64 V N -2.876 116.860 119.914 -0.296 0.000 3.477 64 V HA 0.413 4.535 4.120 0.002 0.000 0.297 64 V C 0.142 176.012 176.094 -0.374 0.000 1.433 64 V CA -0.793 61.173 62.300 -0.557 0.000 1.052 64 V CB -0.639 30.571 31.823 -1.022 0.000 0.895 64 V HN 0.155 nan 8.190 nan 0.000 0.438 65 K N 1.814 122.072 120.400 -0.237 0.000 2.484 65 K HA 0.407 4.729 4.320 0.002 0.000 0.280 65 K C 1.360 177.830 176.600 -0.217 0.000 1.013 65 K CA 1.051 57.189 56.287 -0.248 0.000 1.029 65 K CB 0.443 32.868 32.500 -0.124 0.000 0.902 65 K HN 0.667 nan 8.250 nan 0.000 0.481 66 G N 2.707 111.361 108.800 -0.243 0.000 2.253 66 G HA2 -0.331 3.630 3.960 0.002 0.000 0.251 66 G HA3 -0.331 3.630 3.960 0.002 0.000 0.251 66 G C 0.967 175.808 174.900 -0.098 0.000 0.998 66 G CA 0.385 45.398 45.100 -0.145 0.000 0.621 66 G HN 0.673 nan 8.290 nan 0.000 0.524 67 R N -1.325 119.124 120.500 -0.085 0.000 2.191 67 R HA 0.381 4.722 4.340 0.002 0.000 0.196 67 R C 0.274 176.742 176.300 0.281 0.000 0.991 67 R CA 0.295 56.437 56.100 0.069 0.000 1.075 67 R CB 0.289 30.627 30.300 0.063 0.000 1.040 67 R HN 0.260 nan 8.270 nan 0.000 0.526 68 F N 0.895 120.755 119.950 -0.151 0.000 2.425 68 F HA 0.406 4.934 4.527 0.002 0.000 0.331 68 F C 0.177 175.909 175.800 -0.114 0.000 1.085 68 F CA -1.034 56.910 58.000 -0.093 0.000 1.028 68 F CB 1.901 40.904 39.000 0.006 0.000 1.177 68 F HN -0.287 nan 8.300 nan 0.000 0.487 69 T N 4.005 118.667 114.554 0.181 0.000 2.881 69 T HA 0.467 4.819 4.350 0.002 0.000 0.291 69 T C -0.554 174.312 174.700 0.276 0.000 0.990 69 T CA -0.393 61.844 62.100 0.229 0.000 0.976 69 T CB 1.507 70.437 68.868 0.102 0.000 0.970 69 T HN 0.494 nan 8.240 nan 0.000 0.438 70 I N 3.366 124.174 120.570 0.397 0.000 2.488 70 I HA 0.698 4.869 4.170 0.002 0.000 0.299 70 I C -0.119 176.141 176.117 0.238 0.000 0.984 70 I CA -0.005 61.461 61.300 0.275 0.000 1.250 70 I CB 0.913 39.042 38.000 0.215 0.000 1.389 70 I HN 0.794 nan 8.210 nan 0.000 0.488 71 S N 6.587 122.452 115.700 0.274 0.000 2.579 71 S HA 0.703 5.174 4.470 0.002 0.000 0.272 71 S C -0.899 173.912 174.600 0.351 0.000 1.141 71 S CA -1.037 57.321 58.200 0.263 0.000 0.843 71 S CB 2.085 65.411 63.200 0.211 0.000 1.122 71 S HN 0.734 nan 8.310 nan 0.000 0.468 72 R N 0.201 120.861 120.500 0.266 0.000 2.771 72 R HA 0.484 4.826 4.340 0.002 0.000 0.274 72 R C -1.660 174.787 176.300 0.245 0.000 0.987 72 R CA -0.916 55.331 56.100 0.244 0.000 0.908 72 R CB 1.236 31.604 30.300 0.113 0.000 1.213 72 R HN 0.656 nan 8.270 nan 0.000 0.468 73 D N 2.414 122.972 120.400 0.263 0.000 2.383 73 D HA 0.040 4.682 4.640 0.002 0.000 0.252 73 D C -0.206 176.158 176.300 0.106 0.000 1.166 73 D CA 0.303 54.409 54.000 0.176 0.000 0.879 73 D CB 0.889 41.799 40.800 0.184 0.000 1.164 73 D HN 0.090 nan 8.370 nan 0.000 0.462 74 K N 0.635 121.081 120.400 0.077 0.000 2.472 74 K HA 0.149 4.471 4.320 0.002 0.000 0.280 74 K C 1.172 177.798 176.600 0.045 0.000 1.028 74 K CA 0.524 56.841 56.287 0.051 0.000 1.045 74 K CB 0.439 32.962 32.500 0.038 0.000 0.902 74 K HN 0.727 nan 8.250 nan 0.000 0.478 75 G N 2.064 110.887 108.800 0.038 0.000 2.162 75 G HA2 -0.280 3.682 3.960 0.002 0.000 0.260 75 G HA3 -0.280 3.682 3.960 0.002 0.000 0.260 75 G C -0.046 174.881 174.900 0.045 0.000 0.976 75 G CA 0.801 45.922 45.100 0.034 0.000 0.655 75 G HN 0.499 nan 8.290 nan 0.000 0.533 76 K N -0.170 120.265 120.400 0.058 0.000 2.400 76 K HA 0.638 4.960 4.320 0.002 0.000 0.246 76 K C 0.043 176.693 176.600 0.083 0.000 0.995 76 K CA -1.185 55.141 56.287 0.066 0.000 0.840 76 K CB 0.559 33.099 32.500 0.067 0.000 1.293 76 K HN -0.096 nan 8.250 nan 0.000 0.445 77 N N 1.411 120.170 118.700 0.098 0.000 3.052 77 N HA 0.097 4.838 4.740 0.002 0.000 0.302 77 N C -1.087 174.453 175.510 0.050 0.000 1.332 77 N CA -0.003 53.127 53.050 0.133 0.000 1.129 77 N CB -0.038 38.585 38.487 0.227 0.000 1.436 77 N HN 0.650 nan 8.380 nan 0.000 0.536 78 T N -3.264 111.288 114.554 -0.002 0.000 2.887 78 T HA 0.688 5.039 4.350 0.002 0.000 0.288 78 T C -0.307 174.239 174.700 -0.256 0.000 1.021 78 T CA -0.878 61.135 62.100 -0.144 0.000 1.000 78 T CB 2.364 71.180 68.868 -0.087 0.000 1.034 78 T HN -0.112 nan 8.240 nan 0.000 0.467 79 V N 2.459 122.090 119.914 -0.473 0.000 3.012 79 V HA 0.745 4.867 4.120 0.002 0.000 0.307 79 V C -2.176 173.716 176.094 -0.335 0.000 1.166 79 V CA -0.911 61.215 62.300 -0.290 0.000 0.974 79 V CB 2.008 33.756 31.823 -0.125 0.000 1.040 79 V HN 1.001 nan 8.190 nan 0.000 0.428 80 Y N 5.030 125.568 120.300 0.396 0.000 2.545 80 Y HA 0.813 5.365 4.550 0.003 0.000 0.348 80 Y C -0.696 175.280 175.900 0.126 0.000 1.002 80 Y CA -1.008 57.256 58.100 0.272 0.000 1.039 80 Y CB 2.150 40.677 38.460 0.111 0.000 1.271 80 Y HN 0.565 nan 8.280 nan 0.000 0.467 81 L N 2.547 123.702 121.223 -0.113 0.000 2.404 81 L HA 0.535 4.877 4.340 0.002 0.000 0.272 81 L C -0.670 176.005 176.870 -0.324 0.000 0.980 81 L CA -0.492 54.137 54.840 -0.352 0.000 0.836 81 L CB 1.519 42.994 42.059 -0.974 0.000 1.238 81 L HN 0.759 nan 8.230 nan 0.000 0.408 85 S N -0.175 115.545 115.700 0.033 0.000 3.559 85 S HA -0.218 4.253 4.470 0.002 0.000 0.369 85 S C 0.472 175.114 174.600 0.070 0.000 0.987 85 S CA 0.154 58.377 58.200 0.039 0.000 1.187 85 S CB -1.452 61.767 63.200 0.032 0.000 0.914 85 S HN 0.336 nan 8.310 nan 0.000 0.480 86 L N 0.609 121.872 121.223 0.066 0.000 2.485 86 L HA 0.198 4.539 4.340 0.002 0.000 0.275 86 L C 0.753 177.664 176.870 0.068 0.000 1.207 86 L CA 0.640 55.537 54.840 0.095 0.000 0.855 86 L CB 0.404 42.487 42.059 0.040 0.000 1.114 86 L HN 0.242 nan 8.230 nan 0.000 0.485 87 K N 3.385 123.834 120.400 0.082 0.000 2.328 87 K HA 0.351 4.672 4.320 0.002 0.000 0.246 87 K C -1.850 174.785 176.600 0.059 0.000 0.955 87 K CA -1.600 54.718 56.287 0.053 0.000 0.817 87 K CB 1.557 34.080 32.500 0.039 0.000 1.208 87 K HN 0.134 nan 8.250 nan 0.000 0.432 88 P HA -0.260 nan 4.420 nan 0.000 0.217 88 P C 0.585 177.918 177.300 0.055 0.000 1.148 88 P CA 1.307 64.433 63.100 0.043 0.000 0.828 88 P CB 0.171 31.888 31.700 0.029 0.000 0.783 89 E N -0.735 119.496 120.200 0.050 0.000 2.472 89 E HA -0.147 4.204 4.350 0.002 0.000 0.200 89 E C 0.585 177.236 176.600 0.085 0.000 1.046 89 E CA 0.872 57.303 56.400 0.052 0.000 0.871 89 E CB -0.811 28.907 29.700 0.030 0.000 0.806 89 E HN 0.326 nan 8.360 nan 0.000 0.533 90 D N 1.536 122.013 120.400 0.129 0.000 2.349 90 D HA -0.001 4.640 4.640 0.002 0.000 0.215 90 D C 0.016 176.484 176.300 0.280 0.000 1.016 90 D CA 0.362 54.505 54.000 0.239 0.000 0.870 90 D CB 0.077 41.068 40.800 0.318 0.000 0.917 90 D HN 0.042 nan 8.370 nan 0.000 0.524 91 T N 1.513 116.173 114.554 0.176 0.000 2.871 91 T HA 0.383 4.734 4.350 0.002 0.000 0.296 91 T C 0.260 175.061 174.700 0.169 0.000 0.998 91 T CA 0.152 62.351 62.100 0.164 0.000 1.162 91 T CB 0.811 69.735 68.868 0.093 0.000 0.947 91 T HN 0.178 nan 8.240 nan 0.000 0.536 92 A N 3.087 126.036 122.820 0.215 0.000 2.522 92 A HA 0.578 4.899 4.320 0.002 0.000 0.291 92 A C -0.300 177.375 177.584 0.153 0.000 1.039 92 A CA -1.059 51.043 52.037 0.109 0.000 0.643 92 A CB 0.641 19.595 19.000 -0.076 0.000 1.310 92 A HN 0.567 nan 8.150 nan 0.000 0.436 93 T N 1.581 116.163 114.554 0.047 0.000 2.794 93 T HA 0.527 4.878 4.350 0.002 0.000 0.296 93 T C -1.001 173.636 174.700 -0.104 0.000 0.949 93 T CA 0.786 62.873 62.100 -0.021 0.000 1.101 93 T CB -0.219 68.581 68.868 -0.114 0.000 0.905 93 T HN 0.327 nan 8.240 nan 0.000 0.516 94 Y N 2.010 122.230 120.300 -0.134 0.000 2.342 94 Y HA 0.480 5.031 4.550 0.002 0.000 0.334 94 Y C -0.378 175.514 175.900 -0.013 0.000 1.067 94 Y CA -1.039 57.099 58.100 0.063 0.000 1.128 94 Y CB 1.067 39.600 38.460 0.123 0.000 1.200 94 Y HN 0.578 nan 8.280 nan 0.000 0.464 95 Y N 1.347 121.949 120.300 0.504 0.000 2.376 95 Y HA 0.401 4.953 4.550 0.003 0.000 0.340 95 Y C -0.036 175.994 175.900 0.217 0.000 0.965 95 Y CA -0.994 57.343 58.100 0.395 0.000 1.078 95 Y CB 1.445 40.177 38.460 0.455 0.000 1.193 95 Y HN 0.639 nan 8.280 nan 0.000 0.452 96 c N 3.298 121.859 118.600 -0.066 0.000 2.601 96 c HA 0.868 5.439 4.570 0.002 0.000 0.409 96 c C 0.200 174.005 174.090 -0.475 0.000 1.293 96 c CA -0.111 55.795 56.329 -0.705 0.000 2.101 96 c CB -1.233 40.778 42.510 -0.832 0.000 2.639 96 c HN 0.879 nan 8.230 nan 0.000 0.592 97 A N 3.813 126.206 122.820 -0.713 0.000 2.515 97 A HA 0.928 5.249 4.320 0.002 0.000 0.298 97 A C -0.882 176.314 177.584 -0.647 0.000 1.059 97 A CA -0.017 51.414 52.037 -1.010 0.000 0.698 97 A CB 1.387 19.274 19.000 -1.855 0.000 1.289 97 A HN 1.921 nan 8.150 nan 0.000 0.404 98 A N -0.212 122.264 122.820 -0.574 0.000 2.435 98 A HA 0.810 5.131 4.320 0.002 0.000 0.304 98 A C 0.637 177.900 177.584 -0.535 0.000 1.064 98 A CA 0.049 51.720 52.037 -0.609 0.000 0.727 98 A CB 1.079 19.269 19.000 -1.350 0.000 1.284 98 A HN 2.773 nan 8.150 nan 0.000 0.415 99 G N 0.181 108.792 108.800 -0.315 0.000 2.159 99 G HA2 0.161 4.122 3.960 0.002 0.000 0.227 99 G HA3 0.161 4.122 3.960 0.002 0.000 0.227 99 G C 0.765 175.458 174.900 -0.344 0.000 0.986 99 G CA 0.549 45.552 45.100 -0.162 0.000 0.651 99 G HN 1.877 nan 8.290 nan 0.000 0.523 100 G N -1.042 107.203 108.800 -0.925 0.000 2.940 100 G HA2 0.646 4.607 3.960 0.002 0.000 0.164 100 G HA3 0.646 4.607 3.960 0.002 0.000 0.164 100 G C -0.894 173.600 174.900 -0.676 0.000 1.326 100 G CA -0.521 43.841 45.100 -1.230 0.000 1.020 100 G HN 1.003 nan 8.290 nan 0.000 0.586 101 Y N 0.603 120.447 120.300 -0.759 0.000 2.361 101 Y HA 0.403 4.954 4.550 0.002 0.000 0.328 101 Y C 0.520 176.106 175.900 -0.524 0.000 1.044 101 Y CA -0.532 57.261 58.100 -0.511 0.000 1.085 101 Y CB 0.661 38.977 38.460 -0.241 0.000 1.194 101 Y HN 0.994 nan 8.280 nan 0.000 0.438 102 E N 2.531 121.831 120.200 -1.499 0.000 3.303 102 E HA -0.334 4.017 4.350 0.002 0.000 0.309 102 E C -0.410 175.989 176.600 -0.335 0.000 1.470 102 E CA 1.562 57.345 56.400 -1.029 0.000 1.869 102 E CB -0.913 28.212 29.700 -0.959 0.000 1.914 102 E HN 0.731 nan 8.360 nan 0.000 0.498 103 L N 1.049 122.171 121.223 -0.169 0.000 2.791 103 L HA 0.189 4.530 4.340 0.002 0.000 0.239 103 L C 0.381 177.398 176.870 0.245 0.000 1.203 103 L CA -0.121 54.708 54.840 -0.019 0.000 1.002 103 L CB -0.089 41.905 42.059 -0.108 0.000 1.295 103 L HN 0.111 nan 8.230 nan 0.000 0.504 104 R N 1.160 121.832 120.500 0.287 0.000 2.235 104 R HA 0.055 4.396 4.340 0.002 0.000 0.338 104 R C 0.466 177.001 176.300 0.392 0.000 1.087 104 R CA -0.227 56.037 56.100 0.274 0.000 0.948 104 R CB 0.753 31.155 30.300 0.171 0.000 1.099 104 R HN 0.166 nan 8.270 nan 0.000 0.483 105 D N 2.938 123.538 120.400 0.333 0.000 2.178 105 D HA -0.190 4.451 4.640 0.002 0.000 0.202 105 D C 1.213 177.631 176.300 0.196 0.000 0.974 105 D CA 1.040 55.106 54.000 0.110 0.000 0.841 105 D CB 0.084 40.800 40.800 -0.141 0.000 0.953 105 D HN 0.303 nan 8.370 nan 0.000 0.478 106 R N -0.063 120.516 120.500 0.131 0.000 2.193 106 R HA -0.062 4.279 4.340 0.002 0.000 0.229 106 R C 2.137 178.503 176.300 0.109 0.000 1.110 106 R CA 1.657 57.811 56.100 0.090 0.000 0.988 106 R CB -0.492 29.836 30.300 0.048 0.000 0.871 106 R HN 0.497 nan 8.270 nan 0.000 0.458 107 T N -2.929 111.698 114.554 0.120 0.000 3.088 107 T HA -0.026 4.326 4.350 0.002 0.000 0.259 107 T C 0.388 175.028 174.700 -0.099 0.000 1.122 107 T CA 0.303 62.402 62.100 -0.002 0.000 1.095 107 T CB -0.058 68.778 68.868 -0.053 0.000 0.930 107 T HN -0.009 nan 8.240 nan 0.000 0.508 108 Y N 0.715 121.001 120.300 -0.023 0.000 2.320 108 Y HA 0.613 5.164 4.550 0.002 0.000 0.334 108 Y C 1.454 177.307 175.900 -0.079 0.000 1.055 108 Y CA -0.469 57.517 58.100 -0.190 0.000 1.143 108 Y CB 1.714 39.841 38.460 -0.554 0.000 1.193 108 Y HN 0.103 nan 8.280 nan 0.000 0.477 109 G N 1.669 110.437 108.800 -0.052 0.000 2.944 109 G HA2 0.059 4.020 3.960 0.002 0.000 0.220 109 G HA3 0.059 4.020 3.960 0.002 0.000 0.220 109 G C 0.048 174.944 174.900 -0.006 0.000 1.100 109 G CA -0.034 45.087 45.100 0.036 0.000 0.780 109 G HN 0.388 nan 8.290 nan 0.000 0.539 110 Q N -0.145 119.491 119.800 -0.273 0.000 2.331 110 Q HA 0.425 4.767 4.340 0.002 0.000 0.267 110 Q C -1.761 173.946 176.000 -0.488 0.000 1.006 110 Q CA -0.446 55.200 55.803 -0.263 0.000 0.818 110 Q CB 2.317 30.834 28.738 -0.368 0.000 1.276 110 Q HN 0.327 nan 8.270 nan 0.000 0.450 111 W N 0.356 121.578 121.300 -0.130 0.000 2.819 111 W HA 0.589 5.248 4.660 -0.001 0.000 0.337 111 W C 0.610 177.104 176.519 -0.041 0.000 1.077 111 W CA -0.728 56.547 57.345 -0.117 0.000 1.226 111 W CB 1.693 31.061 29.460 -0.154 0.000 1.419 111 W HN 0.708 nan 8.180 nan 0.000 0.502 112 G N 1.224 110.151 108.800 0.211 0.000 2.634 112 G HA2 0.134 4.095 3.960 0.002 0.000 0.255 112 G HA3 0.134 4.095 3.960 0.002 0.000 0.255 112 G C 0.447 175.538 174.900 0.318 0.000 1.205 112 G CA -0.306 44.907 45.100 0.190 0.000 0.884 112 G HN 0.461 nan 8.290 nan 0.000 0.549 113 Q N -0.333 119.598 119.800 0.217 0.000 2.378 113 Q HA 0.182 4.523 4.340 0.002 0.000 0.205 113 Q C 1.281 177.408 176.000 0.211 0.000 0.954 113 Q CA 0.902 56.833 55.803 0.213 0.000 0.901 113 Q CB -0.123 28.689 28.738 0.123 0.000 0.981 113 Q HN 1.279 nan 8.270 nan 0.000 0.483 114 G N 0.232 109.077 108.800 0.074 0.000 2.911 114 G HA2 -0.091 3.871 3.960 0.002 0.000 0.686 114 G HA3 -0.091 3.871 3.960 0.002 0.000 0.686 114 G C -0.824 173.987 174.900 -0.148 0.000 1.136 114 G CA -0.501 44.375 45.100 -0.373 0.000 0.764 114 G HN 0.010 nan 8.290 nan 0.000 0.626 115 T N 1.961 116.449 114.554 -0.109 0.000 2.841 115 T HA 0.530 4.882 4.350 0.002 0.000 0.285 115 T C 0.110 174.820 174.700 0.017 0.000 0.991 115 T CA -0.437 61.663 62.100 0.000 0.000 0.966 115 T CB 1.760 70.665 68.868 0.062 0.000 0.962 115 T HN 0.857 nan 8.240 nan 0.000 0.438 116 Q N 2.585 122.393 119.800 0.013 0.000 2.313 116 Q HA 0.407 4.748 4.340 0.002 0.000 0.266 116 Q C -1.086 174.933 176.000 0.032 0.000 0.989 116 Q CA -0.002 55.825 55.803 0.039 0.000 0.890 116 Q CB 0.482 29.234 28.738 0.023 0.000 1.200 116 Q HN 0.473 nan 8.270 nan 0.000 0.396 117 V N 4.580 124.543 119.914 0.081 0.000 2.409 117 V HA 0.491 4.612 4.120 0.002 0.000 0.291 117 V C -0.575 175.550 176.094 0.052 0.000 1.020 117 V CA -0.605 61.691 62.300 -0.007 0.000 0.848 117 V CB 1.999 33.717 31.823 -0.176 0.000 0.990 117 V HN 0.887 nan 8.190 nan 0.000 0.430 118 T N 4.499 119.060 114.554 0.013 0.000 2.815 118 T HA 0.494 4.846 4.350 0.002 0.000 0.289 118 T C -0.466 174.241 174.700 0.012 0.000 1.000 118 T CA -0.375 61.741 62.100 0.026 0.000 0.958 118 T CB 1.506 70.384 68.868 0.017 0.000 0.944 118 T HN 0.303 nan 8.240 nan 0.000 0.442 119 V N 4.231 124.161 119.914 0.028 0.000 2.328 119 V HA 0.473 4.594 4.120 0.002 0.000 0.278 119 V C 0.524 176.629 176.094 0.019 0.000 1.021 119 V CA -0.820 61.491 62.300 0.020 0.000 0.838 119 V CB 0.945 32.790 31.823 0.037 0.000 0.999 119 V HN 1.035 nan 8.190 nan 0.000 0.447 120 S N 4.024 119.730 115.700 0.009 0.000 2.654 120 S HA 0.870 5.341 4.470 0.002 0.000 0.283 120 S C 0.019 174.624 174.600 0.008 0.000 1.180 120 S CA -0.543 57.662 58.200 0.009 0.000 1.021 120 S CB 1.872 65.074 63.200 0.004 0.000 1.018 120 S HN 0.805 nan 8.310 nan 0.000 0.532 121 S N 0.000 115.705 115.700 0.008 0.000 2.498 121 S HA 0.000 4.471 4.470 0.002 0.000 0.327 121 S CA 0.000 58.204 58.200 0.006 0.000 1.107 121 S CB 0.000 63.205 63.200 0.008 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517