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 1yc8_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cAVSGSTYSP cTTGWVRQAP GXGLEWVSSI DATA SEQUENCE SSPGTIYYQD SVKGRFTISR DNAKNTVYLQ MNSLQREDTG MYYcQIQcXX DATA SEQUENCE RSIREYWGQG TQVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.927 176.094 -0.279 0.000 1.182 2 V CA 0.000 62.104 62.300 -0.327 0.000 1.235 2 V CB 0.000 31.411 31.823 -0.686 0.000 1.184 3 Q N 3.776 123.468 119.800 -0.181 0.000 2.372 3 Q HA 0.945 5.285 4.340 -0.001 0.000 0.273 3 Q C -1.665 174.284 176.000 -0.085 0.000 1.078 3 Q CA -0.666 55.069 55.803 -0.113 0.000 0.806 3 Q CB 2.663 31.361 28.738 -0.068 0.000 1.332 3 Q HN 0.694 nan 8.270 nan 0.000 0.435 4 L N 0.899 122.092 121.223 -0.052 0.000 2.341 4 L HA 0.719 5.059 4.340 -0.001 0.000 0.278 4 L C -0.337 176.533 176.870 -0.002 0.000 1.005 4 L CA -1.086 53.732 54.840 -0.037 0.000 0.818 4 L CB 2.236 44.270 42.059 -0.042 0.000 1.259 4 L HN 0.518 nan 8.230 nan 0.000 0.418 5 V N 2.584 122.500 119.914 0.004 0.000 2.277 5 V HA 0.303 4.422 4.120 -0.001 0.000 0.269 5 V C 0.108 176.241 176.094 0.065 0.000 1.036 5 V CA -0.719 61.601 62.300 0.033 0.000 0.821 5 V CB 0.504 32.346 31.823 0.032 0.000 1.052 5 V HN 0.702 nan 8.190 nan 0.000 0.462 6 E N 3.166 123.417 120.200 0.085 0.000 2.313 6 E HA 0.601 4.951 4.350 -0.001 0.000 0.276 6 E C -0.001 176.684 176.600 0.142 0.000 1.031 6 E CA -0.117 56.378 56.400 0.157 0.000 0.857 6 E CB 1.537 31.342 29.700 0.175 0.000 1.040 6 E HN 0.767 nan 8.360 nan 0.000 0.408 7 S N -0.007 115.796 115.700 0.172 0.000 2.615 7 S HA 0.672 5.142 4.470 -0.001 0.000 0.269 7 S C 0.461 175.108 174.600 0.079 0.000 1.161 7 S CA -0.380 57.882 58.200 0.104 0.000 0.817 7 S CB 1.643 64.895 63.200 0.088 0.000 1.131 7 S HN 0.806 nan 8.310 nan 0.000 0.467 8 G N -0.542 108.273 108.800 0.025 0.000 2.157 8 G HA2 0.070 4.029 3.960 -0.001 0.000 0.239 8 G HA3 0.070 4.029 3.960 -0.001 0.000 0.239 8 G C 0.638 175.494 174.900 -0.073 0.000 0.982 8 G CA 0.182 45.266 45.100 -0.026 0.000 0.650 8 G HN 1.477 nan 8.290 nan 0.000 0.527 9 G N -0.823 107.949 108.800 -0.047 0.000 2.621 9 G HA2 0.860 4.820 3.960 -0.001 0.000 0.271 9 G HA3 0.860 4.820 3.960 -0.001 0.000 0.271 9 G C 0.630 175.490 174.900 -0.067 0.000 1.236 9 G CA 0.731 45.787 45.100 -0.074 0.000 0.958 9 G HN 1.836 nan 8.290 nan 0.000 0.512 10 G N -1.977 106.783 108.800 -0.066 0.000 2.369 10 G HA2 0.423 4.383 3.960 -0.001 0.000 0.293 10 G HA3 0.423 4.383 3.960 -0.001 0.000 0.293 10 G C -0.815 174.054 174.900 -0.051 0.000 1.301 10 G CA -0.127 44.943 45.100 -0.050 0.000 0.913 10 G HN 1.054 nan 8.290 nan 0.000 0.540 11 S N -1.104 114.573 115.700 -0.038 0.000 2.509 11 S HA 0.935 5.404 4.470 -0.001 0.000 0.297 11 S C 0.282 174.859 174.600 -0.038 0.000 1.118 11 S CA 0.222 58.403 58.200 -0.031 0.000 1.074 11 S CB 1.174 64.364 63.200 -0.018 0.000 1.038 11 S HN 1.997 nan 8.310 nan 0.000 0.498 12 V N 0.865 120.758 119.914 -0.036 0.000 3.188 12 V HA 0.726 4.845 4.120 -0.001 0.000 0.305 12 V C -0.461 175.618 176.094 -0.025 0.000 1.232 12 V CA -1.104 61.174 62.300 -0.037 0.000 1.043 12 V CB 1.741 33.532 31.823 -0.054 0.000 1.068 12 V HN 0.596 nan 8.190 nan 0.000 0.439 13 Q N 1.238 121.024 119.800 -0.023 0.000 2.299 13 Q HA 0.698 5.037 4.340 -0.001 0.000 0.246 13 Q C 0.629 176.621 176.000 -0.013 0.000 0.935 13 Q CA -0.236 55.558 55.803 -0.015 0.000 0.887 13 Q CB 1.477 30.206 28.738 -0.014 0.000 1.223 13 Q HN 2.364 nan 8.270 nan 0.000 0.439 14 A N 0.718 123.534 122.820 -0.006 0.000 2.586 14 A HA 0.407 4.727 4.320 -0.001 0.000 0.231 14 A C 1.612 179.192 177.584 -0.005 0.000 1.055 14 A CA 0.779 52.816 52.037 -0.001 0.000 0.756 14 A CB -0.832 18.170 19.000 0.003 0.000 0.988 14 A HN 1.970 nan 8.150 nan 0.000 0.509 15 G N 0.903 109.702 108.800 -0.002 0.000 2.234 15 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.260 15 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.260 15 G C 1.136 176.027 174.900 -0.015 0.000 0.987 15 G CA 0.771 45.867 45.100 -0.005 0.000 0.625 15 G HN 2.098 nan 8.290 nan 0.000 0.532 16 G N -0.282 108.504 108.800 -0.023 0.000 2.683 16 G HA2 0.545 4.504 3.960 -0.001 0.000 0.260 16 G HA3 0.545 4.504 3.960 -0.001 0.000 0.260 16 G C 0.225 175.093 174.900 -0.054 0.000 1.238 16 G CA 1.112 46.189 45.100 -0.038 0.000 0.934 16 G HN 1.384 nan 8.290 nan 0.000 0.534 17 S N -1.375 114.280 115.700 -0.075 0.000 2.600 17 S HA 0.794 5.264 4.470 -0.001 0.000 0.300 17 S C -0.954 173.560 174.600 -0.143 0.000 1.087 17 S CA -0.789 57.347 58.200 -0.107 0.000 0.965 17 S CB 1.225 64.370 63.200 -0.091 0.000 1.089 17 S HN 0.585 nan 8.310 nan 0.000 0.496 18 L N 2.421 123.521 121.223 -0.205 0.000 2.592 18 L HA 0.528 4.867 4.340 -0.001 0.000 0.258 18 L C -1.087 175.610 176.870 -0.288 0.000 0.926 18 L CA -0.523 54.178 54.840 -0.233 0.000 0.885 18 L CB 2.200 44.100 42.059 -0.265 0.000 1.380 18 L HN 0.833 nan 8.230 nan 0.000 0.415 19 R N 4.454 124.816 120.500 -0.230 0.000 2.393 19 R HA 0.702 5.042 4.340 -0.001 0.000 0.315 19 R C -1.680 174.506 176.300 -0.189 0.000 0.952 19 R CA -0.523 55.446 56.100 -0.218 0.000 0.842 19 R CB 1.272 31.479 30.300 -0.154 0.000 1.163 19 R HN 0.592 nan 8.270 nan 0.000 0.450 20 L N 1.905 122.968 121.223 -0.267 0.000 2.400 20 L HA 0.543 4.883 4.340 -0.001 0.000 0.264 20 L C -0.164 176.742 176.870 0.060 0.000 1.061 20 L CA -0.907 53.812 54.840 -0.203 0.000 0.799 20 L CB 2.072 43.802 42.059 -0.549 0.000 1.240 20 L HN 0.648 nan 8.230 nan 0.000 0.461 21 S N -0.105 115.744 115.700 0.249 0.000 2.619 21 S HA 0.273 4.742 4.470 -0.001 0.000 0.280 21 S C -1.289 173.538 174.600 0.378 0.000 1.150 21 S CA -0.498 57.911 58.200 0.349 0.000 0.978 21 S CB 1.704 65.097 63.200 0.322 0.000 1.041 21 S HN 0.636 nan 8.310 nan 0.000 0.485 22 c N 4.516 123.294 118.600 0.297 0.000 2.301 22 c HA 0.792 5.362 4.570 -0.001 0.000 0.313 22 c C 0.525 174.598 174.090 -0.028 0.000 1.121 22 c CA -0.425 55.953 56.329 0.082 0.000 1.507 22 c CB -1.808 40.604 42.510 -0.163 0.000 1.975 22 c HN 0.941 nan 8.230 nan 0.000 0.425 23 A N 5.212 128.027 122.820 -0.008 0.000 2.331 23 A HA 0.715 5.035 4.320 -0.001 0.000 0.283 23 A C -0.461 177.098 177.584 -0.043 0.000 1.142 23 A CA -0.220 51.800 52.037 -0.028 0.000 0.812 23 A CB 0.711 19.716 19.000 0.009 0.000 1.074 23 A HN 0.800 nan 8.150 nan 0.000 0.497 24 V N 2.402 122.283 119.914 -0.054 0.000 2.555 24 V HA 0.694 4.814 4.120 -0.001 0.000 0.302 24 V C 0.121 176.184 176.094 -0.053 0.000 1.038 24 V CA -0.089 62.173 62.300 -0.063 0.000 0.887 24 V CB 1.877 33.655 31.823 -0.074 0.000 0.991 24 V HN 1.162 nan 8.190 nan 0.000 0.434 25 S N 1.877 117.540 115.700 -0.062 0.000 2.541 25 S HA 0.756 5.226 4.470 -0.001 0.000 0.280 25 S C 0.438 174.993 174.600 -0.075 0.000 1.112 25 S CA -0.007 58.160 58.200 -0.055 0.000 0.925 25 S CB 1.811 64.987 63.200 -0.040 0.000 1.067 25 S HN 2.226 nan 8.310 nan 0.000 0.479 26 G N 0.464 109.227 108.800 -0.063 0.000 2.143 26 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.248 26 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.248 26 G C 0.407 175.257 174.900 -0.083 0.000 0.991 26 G CA 0.112 45.170 45.100 -0.071 0.000 0.689 26 G HN 1.797 nan 8.290 nan 0.000 0.522 27 S N 0.069 115.726 115.700 -0.072 0.000 2.507 27 S HA 0.549 5.019 4.470 -0.001 0.000 0.299 27 S C 1.335 175.913 174.600 -0.036 0.000 1.214 27 S CA 1.314 59.478 58.200 -0.061 0.000 1.137 27 S CB 0.380 63.554 63.200 -0.042 0.000 1.009 27 S HN 1.134 nan 8.310 nan 0.000 0.512 28 T N 1.756 116.291 114.554 -0.031 0.000 3.118 28 T HA 0.350 4.699 4.350 -0.001 0.000 0.260 28 T C 0.538 175.238 174.700 0.000 0.000 1.139 28 T CA 1.589 63.681 62.100 -0.014 0.000 1.085 28 T CB -0.823 68.040 68.868 -0.008 0.000 0.934 28 T HN 0.847 nan 8.240 nan 0.000 0.518 29 Y N -0.654 119.651 120.300 0.007 0.000 2.665 29 Y HA 0.708 5.258 4.550 -0.001 0.000 0.336 29 Y C 0.950 176.850 175.900 0.001 0.000 1.085 29 Y CA -1.624 56.481 58.100 0.008 0.000 1.096 29 Y CB 0.407 38.879 38.460 0.020 0.000 1.301 29 Y HN 0.247 nan 8.280 nan 0.000 0.493 30 S N 2.388 118.087 115.700 -0.002 0.000 2.740 30 S HA 0.108 4.578 4.470 -0.001 0.000 0.257 30 S C -2.438 172.157 174.600 -0.009 0.000 1.436 30 S CA 0.148 58.344 58.200 -0.007 0.000 1.000 30 S CB -0.535 62.660 63.200 -0.010 0.000 0.855 30 S HN 0.778 nan 8.310 nan 0.000 0.525 31 P HA 0.139 nan 4.420 nan 0.000 0.264 31 P C -0.712 176.577 177.300 -0.018 0.000 1.193 31 P CA -0.021 63.071 63.100 -0.013 0.000 0.763 31 P CB -0.100 31.593 31.700 -0.010 0.000 0.810 32 c N 2.525 121.112 118.600 -0.022 0.000 2.358 32 c HA 0.469 5.039 4.570 -0.001 0.000 0.354 32 c C 0.874 174.940 174.090 -0.039 0.000 1.183 32 c CA -0.165 56.145 56.329 -0.032 0.000 2.150 32 c CB 1.106 43.598 42.510 -0.031 0.000 2.361 32 c HN 0.514 nan 8.230 nan 0.000 0.535 33 T N 2.099 116.621 114.554 -0.053 0.000 2.837 33 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 33 T C -0.174 174.485 174.700 -0.070 0.000 0.984 33 T CA 0.068 62.138 62.100 -0.050 0.000 1.049 33 T CB 0.841 69.674 68.868 -0.059 0.000 0.947 33 T HN 0.761 nan 8.240 nan 0.000 0.472 34 T N 2.216 116.741 114.554 -0.048 0.000 2.879 34 T HA 0.691 5.041 4.350 -0.001 0.000 0.290 34 T C 0.319 175.000 174.700 -0.031 0.000 0.993 34 T CA -0.787 61.258 62.100 -0.091 0.000 0.975 34 T CB 1.763 70.573 68.868 -0.097 0.000 0.981 34 T HN 0.757 nan 8.240 nan 0.000 0.439 35 G N 0.978 109.729 108.800 -0.081 0.000 3.211 35 G HA2 0.741 4.701 3.960 -0.001 0.000 0.262 35 G HA3 0.741 4.701 3.960 -0.001 0.000 0.262 35 G C -2.162 172.676 174.900 -0.103 0.000 1.352 35 G CA -0.924 44.233 45.100 0.095 0.000 1.004 35 G HN 0.612 nan 8.290 nan 0.000 0.559 36 W N 0.044 121.448 121.300 0.174 0.000 2.968 36 W HA 0.518 5.178 4.660 -0.001 0.000 0.337 36 W C -0.371 176.256 176.519 0.182 0.000 1.060 36 W CA -0.743 56.723 57.345 0.202 0.000 1.240 36 W CB 1.916 31.503 29.460 0.212 0.000 1.370 36 W HN 0.425 nan 8.180 nan 0.000 0.459 37 V N 1.675 121.855 119.914 0.445 0.000 2.513 37 V HA 0.838 4.957 4.120 -0.001 0.000 0.299 37 V C -0.303 175.922 176.094 0.219 0.000 1.035 37 V CA -1.308 61.182 62.300 0.317 0.000 0.889 37 V CB 1.609 33.651 31.823 0.365 0.000 0.988 37 V HN 0.619 nan 8.190 nan 0.000 0.440 38 R N 2.998 123.482 120.500 -0.027 0.000 2.534 38 R HA 0.637 4.976 4.340 -0.001 0.000 0.301 38 R C -0.848 175.403 176.300 -0.083 0.000 0.961 38 R CA -0.717 55.212 56.100 -0.285 0.000 0.871 38 R CB 2.169 31.841 30.300 -1.045 0.000 1.170 38 R HN 0.832 nan 8.270 nan 0.000 0.446 39 Q N 2.771 122.596 119.800 0.042 0.000 2.368 39 Q HA 0.479 4.818 4.340 -0.001 0.000 0.256 39 Q C -1.239 174.785 176.000 0.040 0.000 0.980 39 Q CA -0.473 55.369 55.803 0.065 0.000 0.887 39 Q CB 1.646 30.482 28.738 0.163 0.000 1.221 39 Q HN 0.795 nan 8.270 nan 0.000 0.458 40 A N 5.028 127.859 122.820 0.019 0.000 2.312 40 A HA 0.637 4.956 4.320 -0.001 0.000 0.328 40 A C -2.327 175.275 177.584 0.030 0.000 1.158 40 A CA -1.607 50.449 52.037 0.031 0.000 0.821 40 A CB 0.391 19.407 19.000 0.027 0.000 1.170 40 A HN 0.684 nan 8.150 nan 0.000 0.490 41 P HA 0.349 nan 4.420 nan 0.000 0.256 41 P C 0.381 177.693 177.300 0.020 0.000 1.173 41 P CA 1.307 64.423 63.100 0.027 0.000 0.768 41 P CB 0.385 32.102 31.700 0.029 0.000 0.758 45 L N 2.239 123.458 121.223 -0.007 0.000 2.309 45 L HA 0.669 5.009 4.340 -0.001 0.000 0.282 45 L C -0.446 176.449 176.870 0.041 0.000 1.036 45 L CA -0.646 54.191 54.840 -0.003 0.000 0.806 45 L CB 1.726 43.759 42.059 -0.042 0.000 1.220 45 L HN 0.731 nan 8.230 nan 0.000 0.429 46 E N 2.262 122.500 120.200 0.063 0.000 2.321 46 E HA 0.157 4.507 4.350 -0.001 0.000 0.278 46 E C -1.656 175.044 176.600 0.167 0.000 0.902 46 E CA -0.954 55.514 56.400 0.113 0.000 0.758 46 E CB 1.405 31.144 29.700 0.065 0.000 1.213 46 E HN 0.500 nan 8.360 nan 0.000 0.426 47 W N 5.225 126.575 121.300 0.084 0.000 2.446 47 W HA 0.288 4.948 4.660 -0.000 0.000 0.316 47 W C -0.440 176.160 176.519 0.136 0.000 1.376 47 W CA -0.137 57.278 57.345 0.118 0.000 1.300 47 W CB 1.016 30.530 29.460 0.090 0.000 1.351 47 W HN 0.442 nan 8.180 nan 0.000 0.530 48 V N 4.354 123.948 119.914 -0.532 0.000 2.492 48 V HA 0.074 4.193 4.120 -0.001 0.000 0.241 48 V C 0.785 176.344 176.094 -0.892 0.000 1.041 48 V CA 1.352 63.347 62.300 -0.510 0.000 1.057 48 V CB -0.223 31.605 31.823 0.009 0.000 0.711 48 V HN 0.623 nan 8.190 nan 0.000 0.468 49 S N -1.765 113.483 115.700 -0.753 0.000 2.595 49 S HA 0.654 5.124 4.470 -0.001 0.000 0.270 49 S C -1.344 173.369 174.600 0.189 0.000 1.145 49 S CA -0.246 57.728 58.200 -0.377 0.000 0.825 49 S CB 1.989 65.178 63.200 -0.018 0.000 1.107 49 S HN 0.271 nan 8.310 nan 0.000 0.461 50 S N 1.314 117.195 115.700 0.301 0.000 2.565 50 S HA 0.674 5.143 4.470 -0.001 0.000 0.269 50 S C -1.741 172.938 174.600 0.131 0.000 1.153 50 S CA -0.670 57.719 58.200 0.315 0.000 0.835 50 S CB 1.578 65.051 63.200 0.455 0.000 1.122 50 S HN 0.880 nan 8.310 nan 0.000 0.462 51 I N 2.200 122.827 120.570 0.095 0.000 2.531 51 I HA 0.266 4.436 4.170 -0.001 0.000 0.283 51 I C 0.919 177.054 176.117 0.029 0.000 1.083 51 I CA -0.391 60.938 61.300 0.048 0.000 1.071 51 I CB 1.474 39.507 38.000 0.054 0.000 1.210 51 I HN 0.808 nan 8.210 nan 0.000 0.450 52 S N 4.518 120.226 115.700 0.014 0.000 2.469 52 S HA 0.012 4.482 4.470 -0.001 0.000 0.238 52 S C 1.245 175.840 174.600 -0.009 0.000 0.998 52 S CA 1.312 59.508 58.200 -0.006 0.000 0.957 52 S CB -0.069 63.122 63.200 -0.016 0.000 0.764 52 S HN 1.421 nan 8.310 nan 0.000 0.514 53 S N 1.072 116.772 115.700 -0.000 0.000 1.210 53 S HA -0.078 4.392 4.470 -0.001 0.000 0.253 53 S C -0.697 173.905 174.600 0.003 0.000 0.572 53 S CA 0.349 58.548 58.200 -0.002 0.000 0.963 53 S CB -2.252 nan 63.200 nan 0.000 0.874 53 S HN 0.517 nan 8.310 nan 0.000 0.487 54 P HA 0.292 nan 4.420 nan 0.000 0.223 54 P C 1.329 178.636 177.300 0.012 0.000 1.144 54 P CA 2.421 65.523 63.100 0.004 0.000 0.783 54 P CB -0.127 31.573 31.700 0.000 0.000 0.771 55 G N -3.208 105.601 108.800 0.015 0.000 2.205 55 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.180 55 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.180 55 G C 0.253 175.170 174.900 0.028 0.000 1.004 55 G CA -0.197 44.918 45.100 0.025 0.000 0.670 55 G HN 0.256 nan 8.290 nan 0.000 0.496 56 T N 1.772 116.338 114.554 0.020 0.000 2.870 56 T HA 0.552 4.901 4.350 -0.001 0.000 0.300 56 T C 0.527 175.238 174.700 0.019 0.000 0.989 56 T CA 0.522 62.635 62.100 0.021 0.000 1.139 56 T CB 1.313 70.188 68.868 0.011 0.000 0.920 56 T HN 0.321 nan 8.240 nan 0.000 0.537 57 I N 1.985 122.566 120.570 0.018 0.000 2.603 57 I HA 0.677 4.847 4.170 -0.001 0.000 0.300 57 I C -0.041 176.054 176.117 -0.037 0.000 1.017 57 I CA -1.043 60.235 61.300 -0.036 0.000 1.098 57 I CB 1.342 39.310 38.000 -0.055 0.000 1.279 57 I HN 0.768 nan 8.210 nan 0.000 0.437 58 Y N 3.881 124.129 120.300 -0.086 0.000 2.553 58 Y HA 0.803 5.353 4.550 -0.001 0.000 0.347 58 Y C -2.008 173.849 175.900 -0.072 0.000 1.019 58 Y CA -1.151 57.028 58.100 0.132 0.000 1.032 58 Y CB 1.711 40.403 38.460 0.386 0.000 1.284 58 Y HN 0.557 nan 8.280 nan 0.000 0.466 59 Y N 0.595 121.070 120.300 0.292 0.000 2.534 59 Y HA 0.517 5.067 4.550 -0.001 0.000 0.345 59 Y C -0.088 175.693 175.900 -0.198 0.000 1.031 59 Y CA -1.454 56.585 58.100 -0.101 0.000 1.022 59 Y CB 2.518 40.950 38.460 -0.048 0.000 1.292 59 Y HN 0.840 nan 8.280 nan 0.000 0.459 60 Q N 1.820 121.410 119.800 -0.350 0.000 2.352 60 Q HA 0.076 4.415 4.340 -0.001 0.000 0.260 60 Q C 0.438 176.411 176.000 -0.045 0.000 0.976 60 Q CA 0.441 56.134 55.803 -0.183 0.000 0.881 60 Q CB 0.693 29.267 28.738 -0.274 0.000 1.235 60 Q HN 0.663 nan 8.270 nan 0.000 0.419 61 D N 1.273 121.688 120.400 0.026 0.000 2.178 61 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 61 D C 1.029 177.283 176.300 -0.076 0.000 0.980 61 D CA 1.632 55.632 54.000 -0.001 0.000 0.842 61 D CB 0.039 40.857 40.800 0.030 0.000 0.948 61 D HN 0.699 nan 8.370 nan 0.000 0.472 62 S N 0.165 115.806 115.700 -0.099 0.000 2.595 62 S HA -0.031 4.439 4.470 -0.001 0.000 0.235 62 S C 1.658 176.090 174.600 -0.279 0.000 0.974 62 S CA 0.654 58.769 58.200 -0.142 0.000 0.942 62 S CB -0.081 63.056 63.200 -0.105 0.000 0.766 62 S HN 0.245 nan 8.310 nan 0.000 0.536 63 V N -4.155 115.539 119.914 -0.367 0.000 3.392 63 V HA 0.420 4.539 4.120 -0.001 0.000 0.285 63 V C -0.028 175.763 176.094 -0.505 0.000 1.582 63 V CA -0.756 61.137 62.300 -0.677 0.000 1.034 63 V CB -0.549 30.534 31.823 -1.233 0.000 0.846 63 V HN 0.157 nan 8.190 nan 0.000 0.431 64 K N 2.031 122.239 120.400 -0.320 0.000 2.484 64 K HA 0.453 4.773 4.320 -0.001 0.000 0.280 64 K C 1.324 177.765 176.600 -0.265 0.000 1.013 64 K CA 1.138 57.229 56.287 -0.327 0.000 1.029 64 K CB 0.526 32.945 32.500 -0.135 0.000 0.902 64 K HN 0.728 nan 8.250 nan 0.000 0.481 65 G N 2.825 111.451 108.800 -0.291 0.000 2.284 65 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.230 65 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.230 65 G C 1.013 175.846 174.900 -0.111 0.000 1.021 65 G CA 0.096 45.099 45.100 -0.162 0.000 0.619 65 G HN 0.639 nan 8.290 nan 0.000 0.510 66 R N -0.647 119.788 120.500 -0.108 0.000 2.195 66 R HA 0.409 4.748 4.340 -0.001 0.000 0.197 66 R C 0.666 177.159 176.300 0.322 0.000 0.990 66 R CA 0.216 56.357 56.100 0.068 0.000 1.048 66 R CB 0.275 30.617 30.300 0.069 0.000 0.997 66 R HN 0.389 nan 8.270 nan 0.000 0.502 67 F N 0.390 120.205 119.950 -0.226 0.000 2.470 67 F HA 0.392 4.918 4.527 -0.000 0.000 0.329 67 F C 0.061 175.730 175.800 -0.219 0.000 1.072 67 F CA -0.991 56.902 58.000 -0.179 0.000 0.989 67 F CB 2.357 41.301 39.000 -0.093 0.000 1.193 67 F HN -0.249 nan 8.300 nan 0.000 0.481 68 T N 3.281 117.934 114.554 0.166 0.000 3.011 68 T HA 0.343 4.693 4.350 -0.001 0.000 0.303 68 T C -1.010 173.850 174.700 0.267 0.000 0.997 68 T CA -0.420 61.820 62.100 0.233 0.000 1.007 68 T CB 1.722 70.654 68.868 0.108 0.000 1.017 68 T HN 0.430 nan 8.240 nan 0.000 0.443 69 I N 3.890 124.689 120.570 0.381 0.000 2.354 69 I HA 0.659 4.828 4.170 -0.001 0.000 0.292 69 I C 0.026 176.266 176.117 0.204 0.000 0.989 69 I CA -0.034 61.410 61.300 0.241 0.000 1.188 69 I CB 0.757 38.872 38.000 0.192 0.000 1.342 69 I HN 0.789 nan 8.210 nan 0.000 0.457 70 S N 7.344 123.167 115.700 0.205 0.000 2.704 70 S HA 0.742 5.212 4.470 -0.001 0.000 0.296 70 S C -0.733 173.968 174.600 0.169 0.000 1.138 70 S CA -0.912 57.403 58.200 0.192 0.000 0.875 70 S CB 2.284 65.616 63.200 0.220 0.000 1.151 70 S HN 0.799 nan 8.310 nan 0.000 0.500 71 R N -0.135 120.448 120.500 0.138 0.000 2.668 71 R HA 0.481 4.821 4.340 -0.001 0.000 0.272 71 R C -2.449 173.906 176.300 0.091 0.000 1.019 71 R CA -0.350 55.786 56.100 0.060 0.000 0.894 71 R CB 1.837 32.154 30.300 0.029 0.000 1.228 71 R HN 0.739 nan 8.270 nan 0.000 0.460 72 D N 2.450 122.887 120.400 0.061 0.000 2.438 72 D HA 0.229 4.869 4.640 -0.001 0.000 0.257 72 D C 0.124 176.447 176.300 0.038 0.000 1.148 72 D CA -0.388 53.669 54.000 0.095 0.000 0.902 72 D CB 0.886 41.795 40.800 0.183 0.000 1.062 72 D HN 0.533 nan 8.370 nan 0.000 0.518 73 N N 2.217 120.935 118.700 0.030 0.000 2.094 73 N HA -0.235 4.505 4.740 -0.001 0.000 0.191 73 N C 1.622 177.141 175.510 0.016 0.000 1.023 73 N CA 1.439 54.497 53.050 0.014 0.000 0.857 73 N CB 0.010 38.506 38.487 0.016 0.000 1.013 73 N HN 0.513 nan 8.380 nan 0.000 0.426 74 A N 1.391 124.227 122.820 0.027 0.000 1.986 74 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 74 A C 2.040 179.640 177.584 0.026 0.000 1.171 74 A CA 1.553 53.606 52.037 0.026 0.000 0.640 74 A CB -0.244 18.776 19.000 0.034 0.000 0.811 74 A HN 0.322 nan 8.150 nan 0.000 0.451 75 K N -2.020 118.401 120.400 0.034 0.000 2.354 75 K HA 0.053 4.372 4.320 -0.001 0.000 0.194 75 K C 0.567 177.168 176.600 0.003 0.000 1.038 75 K CA 0.493 56.800 56.287 0.033 0.000 1.052 75 K CB 0.152 32.697 32.500 0.075 0.000 0.861 75 K HN 0.396 nan 8.250 nan 0.000 0.535 76 N N 1.448 120.140 118.700 -0.012 0.000 2.725 76 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 76 N C -1.119 174.350 175.510 -0.068 0.000 1.103 76 N CA 1.096 54.126 53.050 -0.034 0.000 0.707 76 N CB -1.536 36.934 38.487 -0.028 0.000 1.043 76 N HN 0.273 nan 8.380 nan 0.000 0.553 77 T N 0.021 114.509 114.554 -0.110 0.000 2.841 77 T HA 0.639 4.988 4.350 -0.001 0.000 0.283 77 T C -0.132 174.310 174.700 -0.430 0.000 1.000 77 T CA -0.326 61.627 62.100 -0.245 0.000 0.977 77 T CB 1.962 70.672 68.868 -0.263 0.000 0.979 77 T HN 0.243 nan 8.240 nan 0.000 0.446 78 V N 3.495 123.174 119.914 -0.391 0.000 2.495 78 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 78 V C -1.244 174.694 176.094 -0.260 0.000 1.031 78 V CA -0.967 61.177 62.300 -0.259 0.000 0.871 78 V CB 0.949 32.781 31.823 0.016 0.000 0.988 78 V HN 0.784 nan 8.190 nan 0.000 0.432 79 Y N 4.170 124.587 120.300 0.194 0.000 2.457 79 Y HA 0.750 5.299 4.550 -0.001 0.000 0.333 79 Y C -0.245 175.667 175.900 0.020 0.000 1.119 79 Y CA -1.342 56.824 58.100 0.110 0.000 1.143 79 Y CB 1.675 40.157 38.460 0.036 0.000 1.230 79 Y HN 0.475 nan 8.280 nan 0.000 0.469 80 L N 3.057 124.243 121.223 -0.061 0.000 2.377 80 L HA 0.449 4.789 4.340 -0.001 0.000 0.270 80 L C -0.965 175.711 176.870 -0.323 0.000 0.991 80 L CA -0.842 53.806 54.840 -0.321 0.000 0.851 80 L CB 1.238 42.722 42.059 -0.959 0.000 1.218 80 L HN 0.668 nan 8.230 nan 0.000 0.420 81 Q N 5.087 124.770 119.800 -0.196 0.000 2.322 81 Q HA 0.536 4.876 4.340 -0.001 0.000 0.256 81 Q C -1.347 174.423 176.000 -0.384 0.000 0.960 81 Q CA 0.381 56.046 55.803 -0.230 0.000 0.934 81 Q CB 0.896 29.571 28.738 -0.105 0.000 1.200 81 Q HN 0.661 nan 8.270 nan 0.000 0.435 82 M N 4.264 123.526 119.600 -0.564 0.000 2.072 82 M HA 0.413 4.893 4.480 -0.001 0.000 0.331 82 M C -0.756 175.338 176.300 -0.344 0.000 1.004 82 M CA -0.201 54.585 55.300 -0.857 0.000 0.952 82 M CB 1.239 33.022 32.600 -1.362 0.000 1.511 82 M HN 0.559 nan 8.290 nan 0.000 0.422 83 N N 0.502 119.147 118.700 -0.091 0.000 2.466 83 N HA 0.416 5.155 4.740 -0.001 0.000 0.294 83 N C -0.334 175.213 175.510 0.061 0.000 1.129 83 N CA -0.732 52.308 53.050 -0.018 0.000 0.931 83 N CB 1.401 39.885 38.487 -0.004 0.000 1.193 83 N HN 0.637 nan 8.380 nan 0.000 0.500 84 S N 0.275 115.988 115.700 0.021 0.000 3.631 84 S HA -0.159 4.310 4.470 -0.001 0.000 0.366 84 S C 0.023 174.660 174.600 0.062 0.000 0.993 84 S CA 0.046 58.265 58.200 0.032 0.000 1.167 84 S CB -1.520 61.698 63.200 0.030 0.000 0.909 84 S HN 0.422 nan 8.310 nan 0.000 0.478 85 L N 0.864 122.116 121.223 0.049 0.000 2.534 85 L HA 0.297 4.637 4.340 -0.001 0.000 0.271 85 L C 1.044 177.945 176.870 0.051 0.000 1.178 85 L CA 0.615 55.496 54.840 0.069 0.000 0.907 85 L CB -0.154 41.909 42.059 0.006 0.000 1.164 85 L HN 0.637 nan 8.230 nan 0.000 0.482 86 Q N 3.258 123.098 119.800 0.067 0.000 2.194 86 Q HA 0.340 4.680 4.340 -0.001 0.000 0.245 86 Q C 0.994 177.024 176.000 0.049 0.000 0.993 86 Q CA -0.385 55.444 55.803 0.043 0.000 0.930 86 Q CB 0.558 29.315 28.738 0.032 0.000 1.238 86 Q HN 0.675 nan 8.270 nan 0.000 0.486 87 R N -0.116 120.406 120.500 0.036 0.000 2.127 87 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 87 R C 2.569 178.901 176.300 0.053 0.000 1.134 87 R CA 1.863 57.986 56.100 0.039 0.000 0.975 87 R CB -0.452 29.865 30.300 0.028 0.000 0.865 87 R HN 0.966 nan 8.270 nan 0.000 0.447 88 E N 1.421 121.650 120.200 0.049 0.000 2.219 88 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 88 E C 1.302 177.955 176.600 0.089 0.000 0.998 88 E CA 1.724 58.156 56.400 0.052 0.000 0.818 88 E CB -0.464 29.255 29.700 0.031 0.000 0.741 88 E HN 0.413 nan 8.360 nan 0.000 0.477 89 D N 0.277 120.753 120.400 0.127 0.000 2.349 89 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 89 D C 0.166 176.626 176.300 0.266 0.000 1.029 89 D CA 0.516 54.655 54.000 0.231 0.000 0.879 89 D CB -0.025 40.945 40.800 0.282 0.000 0.906 89 D HN 0.329 nan 8.370 nan 0.000 0.528 90 T N 0.804 115.460 114.554 0.169 0.000 2.916 90 T HA 0.456 4.806 4.350 -0.001 0.000 0.303 90 T C 0.684 175.500 174.700 0.193 0.000 1.025 90 T CA 0.020 62.217 62.100 0.161 0.000 1.142 90 T CB 1.510 70.433 68.868 0.092 0.000 0.947 90 T HN 0.244 nan 8.240 nan 0.000 0.544 91 G N 1.723 110.670 108.800 0.244 0.000 2.321 91 G HA2 0.382 4.341 3.960 -0.001 0.000 0.298 91 G HA3 0.382 4.341 3.960 -0.001 0.000 0.298 91 G C -1.567 173.477 174.900 0.241 0.000 1.385 91 G CA -1.120 44.088 45.100 0.180 0.000 0.856 91 G HN 0.711 nan 8.290 nan 0.000 0.584 92 M N 0.733 120.404 119.600 0.119 0.000 2.146 92 M HA 0.714 5.194 4.480 -0.001 0.000 0.357 92 M C -1.582 174.746 176.300 0.046 0.000 1.261 92 M CA -0.845 54.487 55.300 0.053 0.000 1.106 92 M CB 0.284 32.836 32.600 -0.081 0.000 1.612 92 M HN 0.375 nan 8.290 nan 0.000 0.470 93 Y N 5.650 125.932 120.300 -0.030 0.000 2.353 93 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 93 Y C -1.213 174.806 175.900 0.198 0.000 0.972 93 Y CA -0.310 57.904 58.100 0.191 0.000 1.157 93 Y CB 0.426 39.029 38.460 0.240 0.000 1.157 93 Y HN 0.563 nan 8.280 nan 0.000 0.495 94 Y N 1.643 122.178 120.300 0.391 0.000 2.457 94 Y HA 0.581 5.131 4.550 -0.000 0.000 0.333 94 Y C 0.263 176.270 175.900 0.179 0.000 1.119 94 Y CA -1.659 56.623 58.100 0.302 0.000 1.143 94 Y CB 1.169 39.801 38.460 0.287 0.000 1.230 94 Y HN 0.638 nan 8.280 nan 0.000 0.469 95 c N 1.131 119.700 118.600 -0.052 0.000 2.411 95 c HA 0.778 5.347 4.570 -0.001 0.000 0.330 95 c C -0.567 173.359 174.090 -0.273 0.000 1.224 95 c CA -0.826 55.102 56.329 -0.668 0.000 1.770 95 c CB 0.907 42.516 42.510 -1.501 0.000 2.297 95 c HN 0.923 nan 8.230 nan 0.000 0.507 96 Q N 1.772 121.338 119.800 -0.391 0.000 2.348 96 Q HA 0.836 5.176 4.340 -0.001 0.000 0.271 96 Q C -0.784 174.948 176.000 -0.448 0.000 1.067 96 Q CA -0.601 54.819 55.803 -0.638 0.000 0.839 96 Q CB 2.096 30.206 28.738 -1.046 0.000 1.354 96 Q HN 1.114 nan 8.270 nan 0.000 0.447 97 I N -0.912 119.414 120.570 -0.407 0.000 2.769 97 I HA 0.653 4.823 4.170 -0.001 0.000 0.298 97 I C -1.369 174.617 176.117 -0.218 0.000 1.128 97 I CA -0.693 60.473 61.300 -0.223 0.000 1.031 97 I CB 1.429 39.371 38.000 -0.096 0.000 1.235 97 I HN 0.842 nan 8.210 nan 0.000 0.423 98 Q N 2.078 121.780 119.800 -0.164 0.000 2.331 98 Q HA 0.788 5.128 4.340 -0.001 0.000 0.272 98 Q C -1.374 174.572 176.000 -0.089 0.000 1.062 98 Q CA -0.516 55.184 55.803 -0.171 0.000 0.806 98 Q CB 2.535 31.161 28.738 -0.188 0.000 1.312 98 Q HN 1.034 nan 8.270 nan 0.000 0.431 103 S N -0.122 115.554 115.700 -0.041 0.000 2.537 103 S HA 0.763 5.233 4.470 -0.001 0.000 0.275 103 S C 1.288 175.841 174.600 -0.077 0.000 1.272 103 S CA 0.238 58.408 58.200 -0.051 0.000 1.050 103 S CB 0.738 nan 63.200 nan 0.000 0.961 103 S HN 1.774 nan 8.310 nan 0.000 0.496 104 I N 2.303 122.819 120.570 -0.089 0.000 3.858 104 I HA 0.329 4.499 4.170 -0.001 0.000 0.325 104 I C 0.986 176.999 176.117 -0.174 0.000 1.403 104 I CA -0.545 60.686 61.300 -0.114 0.000 1.169 104 I CB -1.413 36.534 38.000 -0.090 0.000 1.077 104 I HN 0.587 nan 8.210 nan 0.000 0.403 105 R N 0.838 121.208 120.500 -0.216 0.000 2.570 105 R HA 0.453 4.792 4.340 -0.001 0.000 0.277 105 R C 0.061 176.023 176.300 -0.564 0.000 1.039 105 R CA -0.066 55.789 56.100 -0.408 0.000 1.065 105 R CB 0.199 30.252 30.300 -0.411 0.000 0.964 105 R HN 0.861 nan 8.270 nan 0.000 0.428 106 E N 1.389 121.167 120.200 -0.703 0.000 2.255 106 E HA 0.345 4.694 4.350 -0.001 0.000 0.256 106 E C -1.394 174.780 176.600 -0.710 0.000 0.887 106 E CA -0.420 55.611 56.400 -0.615 0.000 0.782 106 E CB 0.788 30.295 29.700 -0.321 0.000 1.214 106 E HN 0.664 nan 8.360 nan 0.000 0.417 107 Y N 2.283 122.324 120.300 -0.431 0.000 2.509 107 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 107 Y C -0.480 175.031 175.900 -0.648 0.000 1.038 107 Y CA -0.945 56.943 58.100 -0.353 0.000 1.089 107 Y CB 1.321 39.671 38.460 -0.183 0.000 1.241 107 Y HN 0.439 nan 8.280 nan 0.000 0.468 108 W N -0.323 121.060 121.300 0.139 0.000 2.902 108 W HA 0.714 5.374 4.660 -0.001 0.000 0.346 108 W C 0.170 176.738 176.519 0.082 0.000 1.139 108 W CA -1.030 56.358 57.345 0.073 0.000 1.139 108 W CB 1.108 30.595 29.460 0.046 0.000 1.439 108 W HN 0.669 nan 8.180 nan 0.000 0.558 109 G N -0.048 108.992 108.800 0.400 0.000 2.568 109 G HA2 0.359 4.318 3.960 -0.001 0.000 0.293 109 G HA3 0.359 4.318 3.960 -0.001 0.000 0.293 109 G C -0.137 174.947 174.900 0.307 0.000 1.347 109 G CA -0.388 44.861 45.100 0.249 0.000 1.039 109 G HN 0.429 nan 8.290 nan 0.000 0.523 110 Q N -0.657 119.252 119.800 0.181 0.000 2.425 110 Q HA 0.368 4.708 4.340 -0.001 0.000 0.204 110 Q C 1.120 177.137 176.000 0.028 0.000 0.933 110 Q CA 0.532 56.417 55.803 0.137 0.000 0.939 110 Q CB 0.113 28.897 28.738 0.077 0.000 1.044 110 Q HN 1.250 nan 8.270 nan 0.000 0.513 111 G N -0.224 108.551 108.800 -0.041 0.000 2.733 111 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 111 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 111 G C -0.632 174.177 174.900 -0.151 0.000 1.373 111 G CA -0.257 44.584 45.100 -0.431 0.000 0.838 111 G HN 0.169 nan 8.290 nan 0.000 0.588 112 T N 0.304 114.820 114.554 -0.063 0.000 2.991 112 T HA 0.537 4.886 4.350 -0.001 0.000 0.303 112 T C -0.060 174.662 174.700 0.036 0.000 1.015 112 T CA -0.160 61.950 62.100 0.018 0.000 1.007 112 T CB 1.536 70.455 68.868 0.085 0.000 1.034 112 T HN 0.979 nan 8.240 nan 0.000 0.446 113 Q N 2.876 122.681 119.800 0.010 0.000 2.352 113 Q HA 0.514 4.854 4.340 -0.001 0.000 0.260 113 Q C -1.200 174.812 176.000 0.021 0.000 0.976 113 Q CA 0.066 55.891 55.803 0.036 0.000 0.881 113 Q CB 0.750 29.497 28.738 0.016 0.000 1.235 113 Q HN 0.511 nan 8.270 nan 0.000 0.419 114 V N 4.113 124.061 119.914 0.056 0.000 2.488 114 V HA 0.428 4.548 4.120 -0.001 0.000 0.293 114 V C -0.926 175.190 176.094 0.036 0.000 1.027 114 V CA -0.729 61.556 62.300 -0.025 0.000 0.862 114 V CB 2.018 33.718 31.823 -0.205 0.000 1.008 114 V HN 0.897 nan 8.190 nan 0.000 0.428 115 T N 4.211 118.769 114.554 0.006 0.000 2.792 115 T HA 0.677 5.027 4.350 -0.001 0.000 0.280 115 T C -0.400 174.304 174.700 0.007 0.000 0.990 115 T CA -0.550 61.562 62.100 0.020 0.000 0.960 115 T CB 1.761 70.638 68.868 0.014 0.000 0.939 115 T HN 0.318 nan 8.240 nan 0.000 0.439 116 V N 2.778 122.705 119.914 0.021 0.000 2.495 116 V HA 0.582 4.701 4.120 -0.001 0.000 0.298 116 V C 0.126 176.229 176.094 0.014 0.000 1.031 116 V CA -0.755 61.553 62.300 0.012 0.000 0.871 116 V CB 1.781 33.618 31.823 0.022 0.000 0.988 116 V HN 0.970 nan 8.190 nan 0.000 0.432 117 S N 0.000 115.704 115.700 0.006 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 117 S CA 0.000 58.204 58.200 0.006 0.000 1.107 117 S CB 0.000 63.201 63.200 0.002 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517