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 3b9v_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIGWVRRA PGKGEEWVAS DATA SEQUENCE IPTNGYTRYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARWGGXXM DATA SEQUENCE DYWGQGTLVT VS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.537 176.600 -0.105 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N 4.310 124.084 119.914 -0.232 0.000 2.572 2 V HA 0.168 4.285 4.120 -0.006 0.000 0.291 2 V C 0.113 176.052 176.094 -0.258 0.000 1.039 2 V CA 0.329 62.413 62.300 -0.359 0.000 1.055 2 V CB 1.178 32.345 31.823 -1.092 0.000 0.969 2 V HN 0.522 nan 8.190 nan 0.000 0.482 3 Q N 4.503 124.241 119.800 -0.104 0.000 2.397 3 Q HA 0.617 4.954 4.340 -0.006 0.000 0.275 3 Q C -1.310 174.683 176.000 -0.011 0.000 1.090 3 Q CA -0.643 55.121 55.803 -0.065 0.000 0.809 3 Q CB 3.061 31.770 28.738 -0.048 0.000 1.362 3 Q HN 0.603 nan 8.270 nan 0.000 0.431 4 L N 1.560 122.775 121.223 -0.013 0.000 2.342 4 L HA 0.516 4.852 4.340 -0.006 0.000 0.276 4 L C -0.637 176.231 176.870 -0.003 0.000 0.997 4 L CA -0.882 53.955 54.840 -0.005 0.000 0.838 4 L CB 1.918 43.970 42.059 -0.011 0.000 1.224 4 L HN 0.201 nan 8.230 nan 0.000 0.416 5 V N 3.031 122.937 119.914 -0.012 0.000 2.347 5 V HA 0.299 4.415 4.120 -0.006 0.000 0.280 5 V C 0.000 176.113 176.094 0.032 0.000 1.021 5 V CA -0.564 61.741 62.300 0.010 0.000 0.847 5 V CB 1.488 33.309 31.823 -0.004 0.000 0.990 5 V HN 0.698 nan 8.190 nan 0.000 0.444 6 E N 2.915 123.156 120.200 0.068 0.000 2.248 6 E HA 0.790 5.137 4.350 -0.006 0.000 0.272 6 E C -0.300 176.362 176.600 0.103 0.000 1.008 6 E CA -0.401 56.071 56.400 0.120 0.000 0.856 6 E CB 1.892 31.690 29.700 0.163 0.000 1.120 6 E HN 0.818 nan 8.360 nan 0.000 0.397 7 S N 0.020 115.794 115.700 0.123 0.000 2.615 7 S HA 0.874 5.340 4.470 -0.006 0.000 0.269 7 S C 0.016 174.659 174.600 0.072 0.000 1.161 7 S CA -0.534 57.716 58.200 0.083 0.000 0.817 7 S CB 1.551 64.792 63.200 0.068 0.000 1.131 7 S HN 1.049 nan 8.310 nan 0.000 0.467 8 G N -0.780 108.039 108.800 0.032 0.000 2.631 8 G HA2 0.509 4.466 3.960 -0.006 0.000 0.504 8 G HA3 0.509 4.466 3.960 -0.006 0.000 0.504 8 G C 0.432 175.316 174.900 -0.026 0.000 1.306 8 G CA 0.166 45.260 45.100 -0.010 0.000 0.897 8 G HN 2.880 nan 8.290 nan 0.000 0.520 9 G N -2.244 106.514 108.800 -0.070 0.000 2.603 9 G HA2 0.562 4.518 3.960 -0.006 0.000 0.686 9 G HA3 0.562 4.518 3.960 -0.006 0.000 0.686 9 G C 0.832 175.705 174.900 -0.045 0.000 1.286 9 G CA 0.820 45.880 45.100 -0.068 0.000 0.871 9 G HN 3.214 nan 8.290 nan 0.000 0.568 10 G N -1.655 107.126 108.800 -0.031 0.000 2.270 10 G HA2 0.553 4.509 3.960 -0.006 0.000 0.268 10 G HA3 0.553 4.509 3.960 -0.006 0.000 0.268 10 G C -1.253 173.637 174.900 -0.016 0.000 1.312 10 G CA 0.220 45.309 45.100 -0.018 0.000 1.050 10 G HN 2.241 nan 8.290 nan 0.000 0.474 11 L N 0.658 121.873 121.223 -0.012 0.000 2.322 11 L HA 0.884 5.221 4.340 -0.006 0.000 0.281 11 L C 0.308 177.170 176.870 -0.014 0.000 1.014 11 L CA -0.488 54.349 54.840 -0.006 0.000 0.815 11 L CB 1.695 43.755 42.059 0.002 0.000 1.247 11 L HN 1.744 nan 8.230 nan 0.000 0.421 12 V N 1.444 121.351 119.914 -0.011 0.000 3.130 12 V HA 0.630 4.746 4.120 -0.006 0.000 0.310 12 V C -0.602 175.491 176.094 -0.002 0.000 1.158 12 V CA -0.908 61.384 62.300 -0.013 0.000 1.029 12 V CB 1.711 33.517 31.823 -0.028 0.000 1.057 12 V HN 0.852 nan 8.190 nan 0.000 0.436 13 Q N 1.412 121.210 119.800 -0.002 0.000 2.306 13 Q HA 0.464 4.801 4.340 -0.006 0.000 0.241 13 Q C -2.501 173.503 176.000 0.007 0.000 0.948 13 Q CA -1.689 54.117 55.803 0.004 0.000 0.886 13 Q CB 1.042 29.781 28.738 0.001 0.000 1.227 13 Q HN 0.596 nan 8.270 nan 0.000 0.457 14 P HA -0.084 nan 4.420 nan 0.000 0.264 14 P C 0.392 177.700 177.300 0.013 0.000 1.183 14 P CA 1.174 64.285 63.100 0.018 0.000 0.763 14 P CB 0.359 32.070 31.700 0.019 0.000 0.807 15 G N 1.357 110.167 108.800 0.017 0.000 2.195 15 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.246 15 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.246 15 G C 0.640 175.541 174.900 0.002 0.000 0.984 15 G CA -0.078 45.028 45.100 0.011 0.000 0.633 15 G HN 0.894 nan 8.290 nan 0.000 0.525 16 G N -0.219 108.580 108.800 -0.002 0.000 2.563 16 G HA2 0.720 4.676 3.960 -0.006 0.000 0.283 16 G HA3 0.720 4.676 3.960 -0.006 0.000 0.283 16 G C 0.278 175.158 174.900 -0.033 0.000 1.309 16 G CA 0.864 45.953 45.100 -0.018 0.000 1.022 16 G HN 1.697 nan 8.290 nan 0.000 0.501 17 S N -1.596 114.070 115.700 -0.056 0.000 2.569 17 S HA 0.802 5.269 4.470 -0.006 0.000 0.280 17 S C -0.994 173.533 174.600 -0.122 0.000 1.111 17 S CA -0.802 57.342 58.200 -0.093 0.000 0.887 17 S CB 1.952 65.101 63.200 -0.085 0.000 1.095 17 S HN 0.547 nan 8.310 nan 0.000 0.476 18 L N 0.749 121.860 121.223 -0.187 0.000 2.465 18 L HA 0.647 4.984 4.340 -0.006 0.000 0.257 18 L C -0.566 176.152 176.870 -0.253 0.000 0.988 18 L CA -0.749 53.970 54.840 -0.201 0.000 0.827 18 L CB 2.581 44.503 42.059 -0.230 0.000 1.397 18 L HN 0.794 nan 8.230 nan 0.000 0.410 19 R N 2.232 122.612 120.500 -0.200 0.000 2.409 19 R HA 0.655 4.992 4.340 -0.006 0.000 0.313 19 R C -1.594 174.609 176.300 -0.162 0.000 0.953 19 R CA -0.545 55.440 56.100 -0.191 0.000 0.849 19 R CB 1.154 31.384 30.300 -0.117 0.000 1.171 19 R HN 0.554 nan 8.270 nan 0.000 0.458 20 L N 2.544 123.611 121.223 -0.260 0.000 2.343 20 L HA 0.497 4.833 4.340 -0.006 0.000 0.275 20 L C -0.120 176.796 176.870 0.076 0.000 1.056 20 L CA -0.668 54.075 54.840 -0.163 0.000 0.804 20 L CB 1.951 43.744 42.059 -0.443 0.000 1.203 20 L HN 0.634 nan 8.230 nan 0.000 0.440 21 S N 0.493 116.341 115.700 0.246 0.000 2.536 21 S HA 0.488 4.954 4.470 -0.006 0.000 0.298 21 S C -1.131 173.649 174.600 0.301 0.000 1.083 21 S CA -0.588 57.783 58.200 0.285 0.000 0.995 21 S CB 2.097 65.433 63.200 0.227 0.000 1.058 21 S HN 0.696 nan 8.310 nan 0.000 0.488 22 c N 2.991 121.672 118.600 0.135 0.000 2.442 22 c HA 0.783 5.350 4.570 -0.006 0.000 0.335 22 c C -0.021 173.997 174.090 -0.120 0.000 1.134 22 c CA -0.436 55.886 56.329 -0.010 0.000 1.344 22 c CB -0.986 41.395 42.510 -0.214 0.000 1.956 22 c HN 0.970 nan 8.230 nan 0.000 0.438 23 A N 5.013 127.780 122.820 -0.088 0.000 2.279 23 A HA 0.725 5.042 4.320 -0.006 0.000 0.306 23 A C 0.472 177.967 177.584 -0.148 0.000 1.300 23 A CA 0.127 52.091 52.037 -0.121 0.000 0.925 23 A CB 0.338 19.295 19.000 -0.073 0.000 1.152 23 A HN 1.686 nan 8.150 nan 0.000 0.544 24 A N 2.903 125.574 122.820 -0.248 0.000 2.388 24 A HA 0.654 4.971 4.320 -0.006 0.000 0.257 24 A C 0.633 177.992 177.584 -0.375 0.000 1.095 24 A CA 0.339 52.138 52.037 -0.395 0.000 0.791 24 A CB 0.090 18.562 19.000 -0.880 0.000 1.029 24 A HN 1.922 nan 8.150 nan 0.000 0.489 25 S N 0.628 116.168 115.700 -0.265 0.000 2.569 25 S HA 0.718 5.185 4.470 -0.006 0.000 0.280 25 S C 0.469 175.019 174.600 -0.083 0.000 1.111 25 S CA 0.197 58.279 58.200 -0.196 0.000 0.887 25 S CB 1.401 64.532 63.200 -0.114 0.000 1.095 25 S HN 2.599 nan 8.310 nan 0.000 0.476 26 G N 0.596 109.355 108.800 -0.068 0.000 2.176 26 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.253 26 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.253 26 G C -0.154 174.827 174.900 0.136 0.000 0.979 26 G CA 0.523 45.633 45.100 0.017 0.000 0.641 26 G HN 2.007 nan 8.290 nan 0.000 0.530 27 F N -1.857 118.015 119.950 -0.130 0.000 2.773 27 F HA 0.724 5.247 4.527 -0.006 0.000 0.314 27 F C -1.021 174.729 175.800 -0.084 0.000 1.160 27 F CA -1.537 56.399 58.000 -0.107 0.000 0.920 27 F CB 0.846 39.768 39.000 -0.130 0.000 1.323 27 F HN 0.015 nan 8.300 nan 0.000 0.457 28 N N 2.185 120.868 118.700 -0.030 0.000 2.426 28 N HA 0.301 5.038 4.740 -0.006 0.000 0.275 28 N C 0.979 176.478 175.510 -0.019 0.000 1.019 28 N CA -0.478 52.495 53.050 -0.128 0.000 0.941 28 N CB 1.628 40.094 38.487 -0.036 0.000 1.123 28 N HN 0.923 nan 8.380 nan 0.000 0.486 29 I N 1.300 121.772 120.570 -0.163 0.000 2.567 29 I HA -0.162 4.004 4.170 -0.006 0.000 0.257 29 I C 1.485 177.642 176.117 0.067 0.000 1.184 29 I CA 1.077 62.389 61.300 0.020 0.000 1.451 29 I CB -0.021 37.941 38.000 -0.062 0.000 1.089 29 I HN 0.334 nan 8.210 nan 0.000 0.441 30 K N 1.097 121.509 120.400 0.020 0.000 2.280 30 K HA -0.134 4.183 4.320 -0.006 0.000 0.202 30 K C 1.155 177.765 176.600 0.016 0.000 1.047 30 K CA 1.496 57.789 56.287 0.010 0.000 0.942 30 K CB -0.220 32.279 32.500 -0.001 0.000 0.739 30 K HN 0.455 nan 8.250 nan 0.000 0.457 31 D N 0.373 120.809 120.400 0.059 0.000 2.363 31 D HA -0.048 4.589 4.640 -0.006 0.000 0.220 31 D C 0.943 177.269 176.300 0.045 0.000 0.994 31 D CA 0.797 54.829 54.000 0.055 0.000 0.890 31 D CB 0.288 41.138 40.800 0.084 0.000 0.906 31 D HN 0.328 nan 8.370 nan 0.000 0.530 32 T N -3.456 111.133 114.554 0.058 0.000 2.787 32 T HA 0.432 4.779 4.350 -0.006 0.000 0.297 32 T C -0.773 173.943 174.700 0.028 0.000 1.221 32 T CA -0.921 61.219 62.100 0.066 0.000 1.006 32 T CB 1.117 70.042 68.868 0.096 0.000 1.328 32 T HN -0.178 nan 8.240 nan 0.000 0.509 33 Y N 0.198 120.586 120.300 0.147 0.000 2.304 33 Y HA 0.684 5.231 4.550 -0.006 0.000 0.328 33 Y C 0.373 176.432 175.900 0.265 0.000 1.123 33 Y CA -0.548 57.662 58.100 0.184 0.000 1.218 33 Y CB 1.017 39.580 38.460 0.170 0.000 1.207 33 Y HN 0.658 nan 8.280 nan 0.000 0.495 34 I N 1.927 122.729 120.570 0.387 0.000 2.730 34 I HA 0.846 5.013 4.170 -0.006 0.000 0.298 34 I C -0.184 176.108 176.117 0.292 0.000 1.089 34 I CA -0.175 61.294 61.300 0.281 0.000 1.041 34 I CB 1.904 39.987 38.000 0.140 0.000 1.235 34 I HN 0.735 nan 8.210 nan 0.000 0.423 35 G N 5.301 114.220 108.800 0.200 0.000 2.393 35 G HA2 0.258 4.215 3.960 -0.006 0.000 0.264 35 G HA3 0.258 4.215 3.960 -0.006 0.000 0.264 35 G C -2.355 172.555 174.900 0.016 0.000 1.221 35 G CA -0.575 44.692 45.100 0.278 0.000 0.912 35 G HN 0.530 nan 8.290 nan 0.000 0.483 36 W N 0.428 121.960 121.300 0.388 0.000 3.022 36 W HA 0.587 5.244 4.660 -0.004 0.000 0.335 36 W C -0.261 176.484 176.519 0.376 0.000 1.133 36 W CA -0.559 56.994 57.345 0.347 0.000 1.219 36 W CB 1.937 31.619 29.460 0.370 0.000 1.409 36 W HN 0.650 nan 8.180 nan 0.000 0.507 37 V N 0.769 120.992 119.914 0.515 0.000 2.960 37 V HA 0.837 4.954 4.120 -0.006 0.000 0.315 37 V C -0.601 175.718 176.094 0.375 0.000 1.087 37 V CA -1.204 61.353 62.300 0.427 0.000 0.982 37 V CB 2.163 34.154 31.823 0.280 0.000 1.039 37 V HN 0.668 nan 8.190 nan 0.000 0.437 38 R N 1.579 122.206 120.500 0.210 0.000 2.771 38 R HA 0.752 5.089 4.340 -0.006 0.000 0.274 38 R C -1.226 175.109 176.300 0.059 0.000 0.987 38 R CA -1.054 55.027 56.100 -0.030 0.000 0.908 38 R CB 2.355 32.312 30.300 -0.570 0.000 1.213 38 R HN 0.766 nan 8.270 nan 0.000 0.468 39 R N 1.240 121.790 120.500 0.083 0.000 2.422 39 R HA 0.465 4.802 4.340 -0.006 0.000 0.307 39 R C -0.953 175.366 176.300 0.031 0.000 1.004 39 R CA -0.621 55.527 56.100 0.080 0.000 0.882 39 R CB 2.181 32.574 30.300 0.156 0.000 1.164 39 R HN 0.772 nan 8.270 nan 0.000 0.489 40 A N 4.074 126.898 122.820 0.007 0.000 2.293 40 A HA 0.572 4.889 4.320 -0.006 0.000 0.302 40 A C -2.226 175.371 177.584 0.023 0.000 1.119 40 A CA -1.881 50.164 52.037 0.013 0.000 0.823 40 A CB 0.205 19.211 19.000 0.010 0.000 1.097 40 A HN 0.376 nan 8.150 nan 0.000 0.491 41 P HA 0.130 nan 4.420 nan 0.000 0.255 41 P C 0.998 178.308 177.300 0.017 0.000 1.161 41 P CA 2.232 65.347 63.100 0.025 0.000 0.768 41 P CB 0.141 31.858 31.700 0.027 0.000 0.746 42 G N 1.806 110.614 108.800 0.013 0.000 2.168 42 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.263 42 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.263 42 G C 0.268 175.168 174.900 -0.000 0.000 0.977 42 G CA 0.103 45.207 45.100 0.006 0.000 0.659 42 G HN 0.502 nan 8.290 nan 0.000 0.533 43 K N 0.155 120.555 120.400 0.000 0.000 2.258 43 K HA 0.661 4.977 4.320 -0.006 0.000 0.236 43 K C 1.005 177.597 176.600 -0.013 0.000 1.008 43 K CA -0.045 56.237 56.287 -0.007 0.000 0.869 43 K CB 1.338 33.835 32.500 -0.004 0.000 1.171 43 K HN 0.251 nan 8.250 nan 0.000 0.447 44 G N -0.060 108.725 108.800 -0.025 0.000 2.588 44 G HA2 0.043 4.000 3.960 -0.006 0.000 0.278 44 G HA3 0.043 4.000 3.960 -0.006 0.000 0.278 44 G C -0.542 174.341 174.900 -0.029 0.000 1.307 44 G CA -0.265 44.813 45.100 -0.038 0.000 1.016 44 G HN 0.622 nan 8.290 nan 0.000 0.503 45 E N -0.448 119.726 120.200 -0.043 0.000 2.415 45 E HA 0.072 4.419 4.350 -0.006 0.000 0.263 45 E C -0.381 176.230 176.600 0.019 0.000 0.995 45 E CA 0.216 56.612 56.400 -0.006 0.000 0.915 45 E CB 0.399 30.078 29.700 -0.035 0.000 0.951 45 E HN 0.431 nan 8.360 nan 0.000 0.449 46 E N 5.164 125.431 120.200 0.112 0.000 2.218 46 E HA 0.169 4.515 4.350 -0.006 0.000 0.263 46 E C -1.301 175.516 176.600 0.362 0.000 0.879 46 E CA -0.925 55.550 56.400 0.126 0.000 0.762 46 E CB 0.650 30.393 29.700 0.072 0.000 1.166 46 E HN 0.426 nan 8.360 nan 0.000 0.415 47 W N 4.056 125.418 121.300 0.104 0.000 2.266 47 W HA 0.155 4.812 4.660 -0.006 0.000 0.317 47 W C 0.664 177.279 176.519 0.161 0.000 1.310 47 W CA -0.697 56.756 57.345 0.179 0.000 1.207 47 W CB 0.825 30.372 29.460 0.147 0.000 1.199 47 W HN 0.419 nan 8.180 nan 0.000 0.544 48 V N 2.132 122.315 119.914 0.448 0.000 2.690 48 V HA 0.462 4.579 4.120 -0.006 0.000 0.240 48 V C 0.669 176.971 176.094 0.346 0.000 1.078 48 V CA 1.188 63.723 62.300 0.392 0.000 1.102 48 V CB -0.262 31.879 31.823 0.530 0.000 0.800 48 V HN 0.548 nan 8.190 nan 0.000 0.479 49 A N -0.252 122.768 122.820 0.333 0.000 2.605 49 A HA 0.760 5.077 4.320 -0.006 0.000 0.294 49 A C -0.688 176.957 177.584 0.102 0.000 1.062 49 A CA 0.250 52.365 52.037 0.131 0.000 0.682 49 A CB 1.672 20.798 19.000 0.210 0.000 1.278 49 A HN 0.499 nan 8.150 nan 0.000 0.410 50 S N 0.495 116.145 115.700 -0.083 0.000 2.607 50 S HA 0.890 5.357 4.470 -0.006 0.000 0.273 50 S C -0.514 174.128 174.600 0.070 0.000 1.148 50 S CA -0.133 58.082 58.200 0.024 0.000 0.833 50 S CB 1.381 64.454 63.200 -0.211 0.000 1.130 50 S HN 1.839 nan 8.310 nan 0.000 0.470 51 I N -0.459 120.234 120.570 0.206 0.000 3.784 51 I HA 0.644 4.811 4.170 -0.006 0.000 0.282 51 I C -2.587 173.620 176.117 0.151 0.000 1.135 51 I CA -2.321 59.087 61.300 0.179 0.000 1.237 51 I CB 2.274 40.359 38.000 0.141 0.000 1.324 51 I HN 0.610 nan 8.210 nan 0.000 0.437 52 P HA 0.178 nan 4.420 nan 0.000 0.518 52 P C 0.616 177.919 177.300 0.006 0.000 1.141 52 P CA 0.234 63.344 63.100 0.016 0.000 2.301 52 P CB 1.071 32.785 31.700 0.025 0.000 1.242 53 T N 1.272 115.813 114.554 -0.022 0.000 2.737 53 T HA -0.157 4.189 4.350 -0.006 0.000 0.269 53 T C 1.229 175.930 174.700 0.001 0.000 1.040 53 T CA 2.287 64.377 62.100 -0.015 0.000 1.142 53 T CB -0.614 68.233 68.868 -0.035 0.000 0.861 53 T HN 0.249 nan 8.240 nan 0.000 0.456 54 N N -0.770 117.935 118.700 0.008 0.000 2.143 54 N HA 0.286 5.022 4.740 -0.006 0.000 0.222 54 N C 1.094 176.652 175.510 0.079 0.000 1.264 54 N CA 0.621 53.696 53.050 0.040 0.000 0.897 54 N CB 0.101 38.609 38.487 0.035 0.000 1.092 54 N HN 0.355 nan 8.380 nan 0.000 0.516 55 G N -0.269 108.580 108.800 0.081 0.000 2.159 55 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.256 55 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.256 55 G C -0.386 174.594 174.900 0.133 0.000 0.977 55 G CA 0.246 45.405 45.100 0.098 0.000 0.652 55 G HN 0.529 nan 8.290 nan 0.000 0.531 56 Y N 2.796 123.114 120.300 0.030 0.000 2.620 56 Y HA 0.409 4.956 4.550 -0.005 0.000 0.330 56 Y C 1.168 177.109 175.900 0.069 0.000 1.186 56 Y CA 1.043 59.177 58.100 0.056 0.000 1.467 56 Y CB 0.638 39.135 38.460 0.062 0.000 1.262 56 Y HN 0.431 nan 8.280 nan 0.000 0.550 57 T N 5.023 119.421 114.554 -0.260 0.000 2.908 57 T HA 0.783 5.130 4.350 -0.006 0.000 0.290 57 T C -0.877 173.608 174.700 -0.358 0.000 1.034 57 T CA -1.260 60.712 62.100 -0.213 0.000 1.010 57 T CB 1.935 70.719 68.868 -0.139 0.000 1.068 57 T HN 0.683 nan 8.240 nan 0.000 0.481 58 R N 0.818 121.104 120.500 -0.357 0.000 2.673 58 R HA 0.596 4.932 4.340 -0.006 0.000 0.281 58 R C -1.681 174.352 176.300 -0.444 0.000 0.991 58 R CA -0.885 55.062 56.100 -0.256 0.000 0.896 58 R CB 1.976 32.205 30.300 -0.120 0.000 1.201 58 R HN 0.673 nan 8.270 nan 0.000 0.457 59 Y N -0.024 120.290 120.300 0.023 0.000 2.512 59 Y HA 0.514 5.061 4.550 -0.006 0.000 0.348 59 Y C 0.185 176.104 175.900 0.031 0.000 0.990 59 Y CA -1.034 57.096 58.100 0.050 0.000 1.033 59 Y CB 2.125 40.607 38.460 0.037 0.000 1.259 59 Y HN 0.734 nan 8.280 nan 0.000 0.461 60 A N 1.307 124.250 122.820 0.206 0.000 2.462 60 A HA 0.095 4.411 4.320 -0.006 0.000 0.243 60 A C 0.752 178.377 177.584 0.069 0.000 1.076 60 A CA -0.173 51.932 52.037 0.113 0.000 0.773 60 A CB 0.105 19.166 19.000 0.101 0.000 1.010 60 A HN 0.902 nan 8.150 nan 0.000 0.493 61 D N 1.225 121.644 120.400 0.031 0.000 2.158 61 D HA -0.165 4.472 4.640 -0.006 0.000 0.197 61 D C 2.305 178.582 176.300 -0.039 0.000 0.995 61 D CA 2.126 56.126 54.000 -0.001 0.000 0.846 61 D CB -0.179 40.618 40.800 -0.005 0.000 0.941 61 D HN 0.696 nan 8.370 nan 0.000 0.456 62 S N -0.290 115.381 115.700 -0.049 0.000 2.474 62 S HA -0.110 4.356 4.470 -0.006 0.000 0.235 62 S C 1.840 176.330 174.600 -0.183 0.000 0.997 62 S CA 1.158 59.306 58.200 -0.088 0.000 0.949 62 S CB -0.208 62.953 63.200 -0.066 0.000 0.766 62 S HN 0.243 nan 8.310 nan 0.000 0.517 63 V N -1.895 117.878 119.914 -0.236 0.000 3.477 63 V HA 0.412 4.529 4.120 -0.006 0.000 0.297 63 V C 0.444 176.358 176.094 -0.299 0.000 1.433 63 V CA -0.348 61.666 62.300 -0.477 0.000 1.052 63 V CB -0.865 30.427 31.823 -0.885 0.000 0.895 63 V HN 0.420 nan 8.190 nan 0.000 0.438 64 K N 1.824 122.116 120.400 -0.180 0.000 2.511 64 K HA 0.369 4.685 4.320 -0.006 0.000 0.280 64 K C 1.232 177.712 176.600 -0.200 0.000 1.008 64 K CA 1.410 57.568 56.287 -0.216 0.000 1.050 64 K CB 0.086 32.520 32.500 -0.111 0.000 0.889 64 K HN 0.996 nan 8.250 nan 0.000 0.484 65 G N 3.712 112.366 108.800 -0.243 0.000 2.225 65 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.254 65 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.254 65 G C 0.953 175.805 174.900 -0.080 0.000 0.988 65 G CA 0.452 45.467 45.100 -0.142 0.000 0.625 65 G HN 0.702 nan 8.290 nan 0.000 0.527 66 R N -1.422 119.049 120.500 -0.049 0.000 2.225 66 R HA 0.382 4.718 4.340 -0.006 0.000 0.194 66 R C 0.147 176.628 176.300 0.300 0.000 0.949 66 R CA 0.185 56.343 56.100 0.098 0.000 1.088 66 R CB 0.374 30.737 30.300 0.105 0.000 1.106 66 R HN 0.245 nan 8.270 nan 0.000 0.566 67 F N 1.059 120.946 119.950 -0.105 0.000 2.422 67 F HA 0.411 4.935 4.527 -0.005 0.000 0.333 67 F C 0.151 175.916 175.800 -0.059 0.000 1.095 67 F CA -0.923 57.054 58.000 -0.039 0.000 1.038 67 F CB 1.983 41.028 39.000 0.074 0.000 1.156 67 F HN -0.288 nan 8.300 nan 0.000 0.483 68 T N 4.474 119.158 114.554 0.217 0.000 2.881 68 T HA 0.476 4.822 4.350 -0.006 0.000 0.291 68 T C -0.644 174.239 174.700 0.304 0.000 0.990 68 T CA -0.405 61.850 62.100 0.257 0.000 0.976 68 T CB 1.483 70.419 68.868 0.113 0.000 0.970 68 T HN 0.486 nan 8.240 nan 0.000 0.438 69 I N 3.615 124.449 120.570 0.441 0.000 2.385 69 I HA 0.680 4.846 4.170 -0.006 0.000 0.294 69 I C -0.051 176.222 176.117 0.260 0.000 0.988 69 I CA 0.021 61.502 61.300 0.301 0.000 1.265 69 I CB 0.826 38.977 38.000 0.252 0.000 1.388 69 I HN 0.809 nan 8.210 nan 0.000 0.480 70 S N 5.738 121.608 115.700 0.283 0.000 2.638 70 S HA 0.943 5.409 4.470 -0.006 0.000 0.274 70 S C -1.037 173.745 174.600 0.303 0.000 1.157 70 S CA -0.702 57.655 58.200 0.262 0.000 0.826 70 S CB 1.831 65.172 63.200 0.234 0.000 1.139 70 S HN 0.924 nan 8.310 nan 0.000 0.474 71 A N 0.430 123.399 122.820 0.247 0.000 2.515 71 A HA 0.750 5.066 4.320 -0.006 0.000 0.298 71 A C -1.820 175.886 177.584 0.204 0.000 1.059 71 A CA -0.504 51.645 52.037 0.187 0.000 0.698 71 A CB 1.774 20.836 19.000 0.103 0.000 1.289 71 A HN 0.789 nan 8.150 nan 0.000 0.404 72 D N 1.945 122.461 120.400 0.194 0.000 2.464 72 D HA 0.311 4.948 4.640 -0.006 0.000 0.243 72 D C 1.419 177.758 176.300 0.065 0.000 1.104 72 D CA 0.422 54.521 54.000 0.165 0.000 0.883 72 D CB 1.255 42.216 40.800 0.268 0.000 1.050 72 D HN 0.553 nan 8.370 nan 0.000 0.524 73 T N -0.073 114.505 114.554 0.041 0.000 2.833 73 T HA -0.205 4.141 4.350 -0.006 0.000 0.269 73 T C 1.866 176.563 174.700 -0.005 0.000 1.054 73 T CA 1.518 63.621 62.100 0.004 0.000 1.135 73 T CB -0.225 68.647 68.868 0.007 0.000 0.869 73 T HN 0.281 nan 8.240 nan 0.000 0.466 74 S N 1.639 117.347 115.700 0.013 0.000 2.423 74 S HA -0.017 4.449 4.470 -0.006 0.000 0.231 74 S C 1.842 176.443 174.600 0.001 0.000 1.014 74 S CA 0.601 58.805 58.200 0.006 0.000 0.965 74 S CB -0.416 62.794 63.200 0.016 0.000 0.785 74 S HN 0.634 nan 8.310 nan 0.000 0.495 75 K N 0.482 120.890 120.400 0.013 0.000 2.358 75 K HA 0.244 4.561 4.320 -0.006 0.000 0.197 75 K C 0.137 176.705 176.600 -0.053 0.000 1.025 75 K CA 0.108 56.397 56.287 0.003 0.000 1.104 75 K CB 0.003 32.542 32.500 0.064 0.000 0.855 75 K HN 0.316 nan 8.250 nan 0.000 0.531 76 N N 1.731 120.383 118.700 -0.079 0.000 2.727 76 N HA -0.141 4.595 4.740 -0.006 0.000 0.249 76 N C -1.660 173.734 175.510 -0.193 0.000 1.048 76 N CA 1.027 53.984 53.050 -0.155 0.000 0.714 76 N CB -0.934 37.434 38.487 -0.198 0.000 0.959 76 N HN 0.077 nan 8.380 nan 0.000 0.544 77 T N -0.533 113.918 114.554 -0.171 0.000 2.912 77 T HA 0.810 5.156 4.350 -0.006 0.000 0.299 77 T C -0.317 174.143 174.700 -0.400 0.000 1.052 77 T CA -0.001 61.926 62.100 -0.288 0.000 0.996 77 T CB 1.861 70.553 68.868 -0.293 0.000 1.070 77 T HN 0.372 nan 8.240 nan 0.000 0.465 78 A N 2.209 124.788 122.820 -0.402 0.000 2.322 78 A HA 0.936 5.253 4.320 -0.006 0.000 0.327 78 A C -1.723 175.669 177.584 -0.319 0.000 1.134 78 A CA -0.652 51.237 52.037 -0.247 0.000 0.831 78 A CB 0.856 19.861 19.000 0.008 0.000 1.288 78 A HN 0.785 nan 8.150 nan 0.000 0.472 79 Y N -0.880 119.653 120.300 0.388 0.000 2.524 79 Y HA 0.616 5.164 4.550 -0.004 0.000 0.347 79 Y C -0.721 175.201 175.900 0.036 0.000 1.005 79 Y CA -0.800 57.443 58.100 0.239 0.000 1.025 79 Y CB 2.170 40.682 38.460 0.087 0.000 1.275 79 Y HN 0.556 nan 8.280 nan 0.000 0.460 80 L N 2.802 123.869 121.223 -0.261 0.000 2.372 80 L HA 0.550 4.887 4.340 -0.006 0.000 0.273 80 L C -0.818 175.833 176.870 -0.365 0.000 0.989 80 L CA -0.555 54.018 54.840 -0.445 0.000 0.841 80 L CB 1.383 42.789 42.059 -1.088 0.000 1.225 80 L HN 0.697 nan 8.230 nan 0.000 0.414 81 Q N 3.952 123.624 119.800 -0.213 0.000 2.227 81 Q HA 0.858 5.194 4.340 -0.006 0.000 0.245 81 Q C -1.742 174.046 176.000 -0.353 0.000 0.926 81 Q CA -0.084 55.584 55.803 -0.225 0.000 0.895 81 Q CB 1.418 30.092 28.738 -0.106 0.000 1.230 81 Q HN 0.718 nan 8.270 nan 0.000 0.450 82 L N 1.982 123.253 121.223 0.080 0.000 2.672 82 L HA 0.535 4.872 4.340 -0.006 0.000 0.256 82 L C -1.018 175.902 176.870 0.082 0.000 0.946 82 L CA -0.637 54.271 54.840 0.112 0.000 0.889 82 L CB 2.340 44.437 42.059 0.063 0.000 1.441 82 L HN 0.631 nan 8.230 nan 0.000 0.418 83 R N 0.348 120.907 120.500 0.098 0.000 2.803 83 R HA 0.658 4.994 4.340 -0.006 0.000 0.276 83 R C 0.677 177.020 176.300 0.073 0.000 0.978 83 R CA -0.182 55.958 56.100 0.067 0.000 0.939 83 R CB 1.839 32.170 30.300 0.051 0.000 1.179 83 R HN 0.769 nan 8.270 nan 0.000 0.472 84 A N 1.469 124.321 122.820 0.053 0.000 1.948 84 A HA -0.223 4.093 4.320 -0.006 0.000 0.220 84 A C 1.426 179.049 177.584 0.064 0.000 1.177 84 A CA 1.766 53.834 52.037 0.053 0.000 0.636 84 A CB -0.359 18.663 19.000 0.037 0.000 0.815 84 A HN 0.795 nan 8.150 nan 0.000 0.449 85 E N 0.485 120.720 120.200 0.059 0.000 2.409 85 E HA -0.098 4.249 4.350 -0.006 0.000 0.198 85 E C 0.905 177.561 176.600 0.093 0.000 1.024 85 E CA 0.993 57.428 56.400 0.058 0.000 0.861 85 E CB -0.123 29.598 29.700 0.036 0.000 0.788 85 E HN 0.580 nan 8.360 nan 0.000 0.521 86 D N 0.007 120.492 120.400 0.140 0.000 2.355 86 D HA -0.022 4.615 4.640 -0.006 0.000 0.218 86 D C -0.034 176.442 176.300 0.293 0.000 1.004 86 D CA 0.414 54.567 54.000 0.255 0.000 0.880 86 D CB -0.009 40.991 40.800 0.333 0.000 0.911 86 D HN 0.039 nan 8.370 nan 0.000 0.528 87 T N 1.529 116.194 114.554 0.184 0.000 2.831 87 T HA 0.385 4.731 4.350 -0.006 0.000 0.291 87 T C 0.234 175.024 174.700 0.150 0.000 0.981 87 T CA 0.128 62.329 62.100 0.168 0.000 1.174 87 T CB 0.745 69.673 68.868 0.100 0.000 0.929 87 T HN 0.161 nan 8.240 nan 0.000 0.532 88 A N 3.095 126.024 122.820 0.182 0.000 2.522 88 A HA 0.567 4.883 4.320 -0.006 0.000 0.291 88 A C -1.027 176.602 177.584 0.076 0.000 1.039 88 A CA -0.858 51.207 52.037 0.046 0.000 0.643 88 A CB 0.766 19.663 19.000 -0.173 0.000 1.310 88 A HN 0.564 nan 8.150 nan 0.000 0.436 89 V N 1.271 121.183 119.914 -0.004 0.000 2.461 89 V HA 0.380 4.496 4.120 -0.006 0.000 0.275 89 V C -0.884 175.080 176.094 -0.217 0.000 1.047 89 V CA 0.144 62.397 62.300 -0.079 0.000 0.955 89 V CB 0.235 31.978 31.823 -0.133 0.000 0.988 89 V HN 0.640 nan 8.190 nan 0.000 0.471 90 Y N 4.330 124.525 120.300 -0.176 0.000 2.330 90 Y HA 0.597 5.145 4.550 -0.004 0.000 0.336 90 Y C -0.323 175.536 175.900 -0.068 0.000 1.036 90 Y CA -0.541 57.582 58.100 0.038 0.000 1.125 90 Y CB 1.350 39.881 38.460 0.119 0.000 1.194 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 Y N 1.480 122.036 120.300 0.426 0.000 2.376 91 Y HA 0.412 4.959 4.550 -0.005 0.000 0.340 91 Y C 0.068 176.029 175.900 0.102 0.000 0.965 91 Y CA -1.095 57.159 58.100 0.256 0.000 1.078 91 Y CB 1.320 39.849 38.460 0.115 0.000 1.193 91 Y HN 0.641 nan 8.280 nan 0.000 0.452 92 c N 3.089 121.686 118.600 -0.005 0.000 2.605 92 c HA 0.865 5.431 4.570 -0.006 0.000 0.404 92 c C 0.248 174.187 174.090 -0.251 0.000 1.284 92 c CA -0.002 55.998 56.329 -0.548 0.000 2.199 92 c CB -1.186 41.025 42.510 -0.499 0.000 2.647 92 c HN 0.908 nan 8.230 nan 0.000 0.604 93 A N 5.037 127.621 122.820 -0.393 0.000 2.587 93 A HA 0.918 5.234 4.320 -0.006 0.000 0.293 93 A C -1.009 176.260 177.584 -0.525 0.000 1.087 93 A CA -0.845 50.912 52.037 -0.467 0.000 0.692 93 A CB 1.237 19.742 19.000 -0.824 0.000 1.291 93 A HN 1.022 nan 8.150 nan 0.000 0.407 94 R N 0.166 120.351 120.500 -0.524 0.000 2.750 94 R HA 0.683 5.019 4.340 -0.006 0.000 0.281 94 R C -1.699 174.339 176.300 -0.437 0.000 0.972 94 R CA -0.644 55.270 56.100 -0.310 0.000 0.912 94 R CB 1.538 31.710 30.300 -0.212 0.000 1.187 94 R HN 0.656 nan 8.270 nan 0.000 0.464 95 W N 2.673 123.943 121.300 -0.049 0.000 2.394 95 W HA 0.393 5.049 4.660 -0.007 0.000 0.312 95 W C -0.273 176.269 176.519 0.038 0.000 0.981 95 W CA -1.122 56.193 57.345 -0.049 0.000 1.519 95 W CB 2.114 31.502 29.460 -0.120 0.000 1.304 95 W HN 1.077 nan 8.180 nan 0.000 0.412 96 G N 0.932 109.810 108.800 0.130 0.000 4.530 96 G HA2 0.243 4.199 3.960 -0.006 0.000 0.284 96 G HA3 0.243 4.199 3.960 -0.006 0.000 0.284 96 G C 0.363 175.295 174.900 0.053 0.000 1.008 96 G CA -0.269 44.883 45.100 0.085 0.000 0.770 96 G HN 0.466 nan 8.290 nan 0.000 0.424 101 D N 2.605 122.846 120.400 -0.264 0.000 2.346 101 D HA 0.104 4.740 4.640 -0.006 0.000 0.206 101 D C -0.536 175.247 176.300 -0.861 0.000 1.001 101 D CA 0.959 54.703 54.000 -0.428 0.000 0.871 101 D CB 0.117 40.701 40.800 -0.361 0.000 0.943 101 D HN 0.482 nan 8.370 nan 0.000 0.518 102 Y N -1.052 119.013 120.300 -0.392 0.000 2.544 102 Y HA 0.485 5.031 4.550 -0.006 0.000 0.342 102 Y C -1.136 174.574 175.900 -0.317 0.000 1.062 102 Y CA -1.609 56.181 58.100 -0.517 0.000 1.023 102 Y CB 1.512 39.719 38.460 -0.421 0.000 1.308 102 Y HN -0.008 nan 8.280 nan 0.000 0.457 103 W N 0.095 121.342 121.300 -0.089 0.000 3.075 103 W HA 0.879 5.535 4.660 -0.007 0.000 0.334 103 W C -0.501 176.007 176.519 -0.018 0.000 1.243 103 W CA -1.791 55.477 57.345 -0.128 0.000 1.170 103 W CB 0.533 29.877 29.460 -0.192 0.000 1.452 103 W HN 0.748 nan 8.180 nan 0.000 0.572 104 G N 0.046 109.017 108.800 0.284 0.000 2.543 104 G HA2 0.300 4.257 3.960 -0.006 0.000 0.290 104 G HA3 0.300 4.257 3.960 -0.006 0.000 0.290 104 G C -0.007 175.133 174.900 0.401 0.000 1.310 104 G CA -0.713 44.530 45.100 0.238 0.000 1.025 104 G HN 0.719 nan 8.290 nan 0.000 0.502 105 Q N -0.774 119.195 119.800 0.282 0.000 2.389 105 Q HA 0.281 4.617 4.340 -0.006 0.000 0.204 105 Q C 1.160 177.333 176.000 0.288 0.000 0.944 105 Q CA 0.647 56.628 55.803 0.296 0.000 0.908 105 Q CB 0.251 29.089 28.738 0.167 0.000 1.002 105 Q HN 0.991 nan 8.270 nan 0.000 0.493 106 G N 0.248 109.135 108.800 0.145 0.000 2.619 106 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.686 106 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.686 106 G C -0.847 173.992 174.900 -0.102 0.000 1.256 106 G CA -0.380 44.567 45.100 -0.254 0.000 0.826 106 G HN 0.018 nan 8.290 nan 0.000 0.619 107 T N -0.064 114.422 114.554 -0.114 0.000 3.032 107 T HA 0.533 4.880 4.350 -0.006 0.000 0.312 107 T C -0.404 174.305 174.700 0.015 0.000 1.078 107 T CA -0.266 61.827 62.100 -0.010 0.000 1.028 107 T CB 1.164 70.058 68.868 0.043 0.000 1.091 107 T HN 1.631 nan 8.240 nan 0.000 0.457 108 L N 6.125 127.360 121.223 0.021 0.000 2.410 108 L HA 0.646 4.983 4.340 -0.006 0.000 0.273 108 L C -0.876 176.036 176.870 0.070 0.000 1.152 108 L CA 0.358 55.231 54.840 0.057 0.000 0.855 108 L CB 0.665 42.748 42.059 0.041 0.000 1.129 108 L HN 0.450 nan 8.230 nan 0.000 0.463 109 V N 4.713 124.707 119.914 0.133 0.000 2.407 109 V HA 0.477 4.594 4.120 -0.006 0.000 0.291 109 V C -0.157 176.000 176.094 0.106 0.000 1.018 109 V CA -0.452 61.895 62.300 0.078 0.000 0.842 109 V CB 1.753 33.581 31.823 0.008 0.000 0.996 109 V HN 0.888 nan 8.190 nan 0.000 0.426 110 T N 4.540 119.127 114.554 0.055 0.000 2.792 110 T HA 0.548 4.895 4.350 -0.006 0.000 0.280 110 T C -0.454 174.270 174.700 0.041 0.000 0.990 110 T CA -0.398 61.736 62.100 0.055 0.000 0.960 110 T CB 1.631 70.522 68.868 0.039 0.000 0.939 110 T HN 0.301 nan 8.240 nan 0.000 0.439 111 V N 3.128 123.074 119.914 0.052 0.000 2.304 111 V HA 0.682 4.798 4.120 -0.006 0.000 0.278 111 V C 0.077 176.192 176.094 0.036 0.000 1.018 111 V CA -0.382 61.943 62.300 0.042 0.000 0.814 111 V CB 1.040 32.899 31.823 0.059 0.000 1.021 111 V HN 0.908 nan 8.190 nan 0.000 0.440 112 S N 0.000 115.715 115.700 0.025 0.000 2.498 112 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 112 S CA 0.000 58.213 58.200 0.021 0.000 1.107 112 S CB 0.000 63.212 63.200 0.020 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517