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 3h3p_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VIPLLTITNY APRFQGRITI TADRSTSTAY LELNSLRPED TAVYYcAREG DATA SEQUENCE TTGXXWLGKP IGAFAHWGQG TLVTVSS 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 0.000 175.898 176.000 -0.170 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N 2.901 122.595 119.914 -0.367 0.000 2.495 2 V HA 0.416 4.537 4.120 0.001 0.000 0.298 2 V C -0.406 175.548 176.094 -0.235 0.000 1.031 2 V CA -0.599 61.468 62.300 -0.388 0.000 0.871 2 V CB 2.059 33.469 31.823 -0.689 0.000 0.988 2 V HN 0.100 nan 8.190 nan 0.000 0.432 3 Q N 4.164 123.889 119.800 -0.124 0.000 2.293 3 Q HA 0.619 4.959 4.340 0.001 0.000 0.261 3 Q C -1.228 174.742 176.000 -0.050 0.000 0.960 3 Q CA -0.421 55.350 55.803 -0.054 0.000 0.882 3 Q CB 2.722 31.444 28.738 -0.026 0.000 1.275 3 Q HN 0.609 nan 8.270 nan 0.000 0.445 4 L N 2.635 123.848 121.223 -0.018 0.000 2.307 4 L HA 0.596 4.937 4.340 0.001 0.000 0.284 4 L C -0.058 176.815 176.870 0.006 0.000 1.023 4 L CA -1.151 53.675 54.840 -0.023 0.000 0.810 4 L CB 1.659 43.699 42.059 -0.032 0.000 1.231 4 L HN 0.308 nan 8.230 nan 0.000 0.423 5 V N 0.478 120.388 119.914 -0.008 0.000 2.540 5 V HA 0.551 4.671 4.120 0.001 0.000 0.302 5 V C -0.505 175.599 176.094 0.016 0.000 1.035 5 V CA -0.625 61.682 62.300 0.012 0.000 0.873 5 V CB 1.586 33.412 31.823 0.004 0.000 0.992 5 V HN 0.826 nan 8.190 nan 0.000 0.428 6 Q N 2.592 122.419 119.800 0.045 0.000 2.205 6 Q HA 0.562 4.903 4.340 0.001 0.000 0.249 6 Q C 0.406 176.439 176.000 0.054 0.000 0.948 6 Q CA -0.570 55.276 55.803 0.072 0.000 0.895 6 Q CB 1.950 30.759 28.738 0.118 0.000 1.249 6 Q HN 1.037 nan 8.270 nan 0.000 0.458 7 S N -0.111 115.624 115.700 0.060 0.000 2.587 7 S HA 0.349 4.820 4.470 0.001 0.000 0.260 7 S C 0.435 175.054 174.600 0.031 0.000 1.353 7 S CA -0.545 57.678 58.200 0.039 0.000 0.995 7 S CB 0.374 63.598 63.200 0.039 0.000 0.912 7 S HN 0.703 nan 8.310 nan 0.000 0.568 8 G N -0.729 108.082 108.800 0.018 0.000 2.522 8 G HA2 0.578 4.539 3.960 0.001 0.000 0.304 8 G HA3 0.578 4.539 3.960 0.001 0.000 0.304 8 G C 0.052 174.955 174.900 0.006 0.000 1.210 8 G CA -0.741 44.367 45.100 0.013 0.000 0.960 8 G HN 1.192 nan 8.290 nan 0.000 0.497 9 A N -0.327 122.497 122.820 0.007 0.000 2.603 9 A HA 0.347 4.667 4.320 0.001 0.000 0.235 9 A C 0.383 177.965 177.584 -0.003 0.000 1.035 9 A CA 0.834 52.873 52.037 0.005 0.000 0.755 9 A CB -0.010 18.995 19.000 0.008 0.000 0.954 9 A HN 0.645 nan 8.150 nan 0.000 0.511 10 E N 0.746 120.941 120.200 -0.008 0.000 2.314 10 E HA 0.555 4.905 4.350 0.001 0.000 0.272 10 E C -1.698 174.894 176.600 -0.015 0.000 0.884 10 E CA -0.673 55.715 56.400 -0.020 0.000 0.753 10 E CB 2.287 31.961 29.700 -0.043 0.000 1.213 10 E HN 0.420 nan 8.360 nan 0.000 0.432 11 V N 4.271 124.175 119.914 -0.015 0.000 2.378 11 V HA 0.427 4.548 4.120 0.001 0.000 0.288 11 V C -0.455 175.629 176.094 -0.017 0.000 1.016 11 V CA -0.770 61.525 62.300 -0.010 0.000 0.840 11 V CB 1.353 33.173 31.823 -0.005 0.000 0.994 11 V HN 0.479 nan 8.190 nan 0.000 0.431 12 K N 3.952 124.343 120.400 -0.016 0.000 2.340 12 K HA 0.658 4.979 4.320 0.001 0.000 0.244 12 K C -0.531 176.061 176.600 -0.013 0.000 0.973 12 K CA -0.843 55.431 56.287 -0.022 0.000 0.828 12 K CB 2.537 35.016 32.500 -0.036 0.000 1.226 12 K HN 0.483 nan 8.250 nan 0.000 0.437 13 R N 1.238 121.729 120.500 -0.015 0.000 2.536 13 R HA 0.390 4.730 4.340 0.001 0.000 0.279 13 R C -2.264 174.030 176.300 -0.010 0.000 1.001 13 R CA -1.950 54.144 56.100 -0.010 0.000 1.027 13 R CB 0.642 30.936 30.300 -0.010 0.000 1.096 13 R HN 0.280 nan 8.270 nan 0.000 0.502 14 P HA -0.047 nan 4.420 nan 0.000 0.265 14 P C 0.506 177.801 177.300 -0.008 0.000 1.187 14 P CA 0.947 64.046 63.100 -0.003 0.000 0.766 14 P CB 0.459 32.160 31.700 0.002 0.000 0.820 15 G N 1.082 109.876 108.800 -0.010 0.000 2.175 15 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 15 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 15 G C 0.399 175.286 174.900 -0.022 0.000 0.982 15 G CA 0.343 45.434 45.100 -0.014 0.000 0.641 15 G HN 0.812 nan 8.290 nan 0.000 0.527 16 S N -1.157 114.527 115.700 -0.027 0.000 2.718 16 S HA 0.851 5.321 4.470 0.001 0.000 0.292 16 S C 0.076 174.645 174.600 -0.052 0.000 1.125 16 S CA 0.368 58.545 58.200 -0.038 0.000 1.013 16 S CB 2.203 65.381 63.200 -0.037 0.000 1.192 16 S HN 1.002 nan 8.310 nan 0.000 0.535 17 S N -0.998 114.662 115.700 -0.066 0.000 2.566 17 S HA 0.741 5.212 4.470 0.001 0.000 0.298 17 S C -1.428 173.104 174.600 -0.114 0.000 1.083 17 S CA -0.627 57.519 58.200 -0.091 0.000 0.978 17 S CB 1.408 64.556 63.200 -0.087 0.000 1.073 17 S HN 0.839 nan 8.310 nan 0.000 0.491 18 V N 3.294 123.112 119.914 -0.161 0.000 2.789 18 V HA 0.837 4.958 4.120 0.001 0.000 0.311 18 V C -0.687 175.267 176.094 -0.234 0.000 1.073 18 V CA -0.289 61.894 62.300 -0.194 0.000 0.921 18 V CB 2.174 33.847 31.823 -0.249 0.000 1.009 18 V HN 1.037 nan 8.190 nan 0.000 0.426 19 T N 3.519 117.957 114.554 -0.195 0.000 2.840 19 T HA 0.755 5.106 4.350 0.001 0.000 0.287 19 T C -1.029 173.575 174.700 -0.160 0.000 0.991 19 T CA -0.568 61.420 62.100 -0.188 0.000 0.964 19 T CB 1.305 70.103 68.868 -0.116 0.000 0.954 19 T HN 0.521 nan 8.240 nan 0.000 0.438 20 V N 4.125 123.885 119.914 -0.257 0.000 2.513 20 V HA 0.711 4.832 4.120 0.001 0.000 0.299 20 V C 0.522 176.597 176.094 -0.032 0.000 1.035 20 V CA -0.813 61.373 62.300 -0.190 0.000 0.889 20 V CB 1.820 33.438 31.823 -0.342 0.000 0.988 20 V HN 1.166 nan 8.190 nan 0.000 0.440 21 S N 3.103 118.860 115.700 0.095 0.000 2.565 21 S HA 0.604 5.075 4.470 0.001 0.000 0.290 21 S C -0.548 174.133 174.600 0.135 0.000 1.150 21 S CA -0.679 57.549 58.200 0.047 0.000 1.058 21 S CB 1.550 64.758 63.200 0.014 0.000 1.032 21 S HN 0.908 nan 8.310 nan 0.000 0.510 22 c N 3.713 122.342 118.600 0.048 0.000 2.383 22 c HA 0.639 5.209 4.570 0.001 0.000 0.330 22 c C -0.437 173.578 174.090 -0.125 0.000 1.168 22 c CA -0.595 55.727 56.329 -0.010 0.000 1.374 22 c CB -0.140 42.296 42.510 -0.124 0.000 2.014 22 c HN 1.090 nan 8.230 nan 0.000 0.439 23 K N 4.489 124.823 120.400 -0.110 0.000 2.183 23 K HA 0.740 5.060 4.320 0.001 0.000 0.274 23 K C -0.312 176.218 176.600 -0.115 0.000 1.009 23 K CA -0.135 56.065 56.287 -0.144 0.000 0.888 23 K CB 1.303 33.735 32.500 -0.114 0.000 1.078 23 K HN 0.845 nan 8.250 nan 0.000 0.459 24 A N 2.529 125.261 122.820 -0.146 0.000 2.304 24 A HA 0.477 4.798 4.320 0.001 0.000 0.323 24 A C -0.849 176.679 177.584 -0.093 0.000 1.195 24 A CA -0.573 51.414 52.037 -0.083 0.000 0.826 24 A CB 1.333 20.356 19.000 0.039 0.000 1.184 24 A HN 0.647 nan 8.150 nan 0.000 0.496 25 S N 1.878 117.535 115.700 -0.072 0.000 2.536 25 S HA 0.813 5.283 4.470 0.001 0.000 0.287 25 S C -0.118 174.442 174.600 -0.067 0.000 1.101 25 S CA 0.535 58.696 58.200 -0.064 0.000 0.950 25 S CB 1.092 64.258 63.200 -0.056 0.000 1.056 25 S HN 2.802 nan 8.310 nan 0.000 0.481 26 G N 1.895 110.663 108.800 -0.053 0.000 2.690 26 G HA2 0.423 4.384 3.960 0.001 0.000 0.686 26 G HA3 0.423 4.384 3.960 0.001 0.000 0.686 26 G C 0.779 175.644 174.900 -0.058 0.000 1.277 26 G CA -0.002 45.062 45.100 -0.061 0.000 0.799 26 G HN 2.410 nan 8.290 nan 0.000 0.613 27 G N -0.300 108.468 108.800 -0.054 0.000 2.582 27 G HA2 0.384 4.344 3.960 0.001 0.000 0.300 27 G HA3 0.384 4.344 3.960 0.001 0.000 0.300 27 G C 0.720 175.635 174.900 0.025 0.000 1.300 27 G CA 1.649 46.724 45.100 -0.042 0.000 0.959 27 G HN 2.861 nan 8.290 nan 0.000 0.548 28 S N -1.849 113.897 115.700 0.076 0.000 2.536 28 S HA 0.788 5.259 4.470 0.001 0.000 0.298 28 S C 0.151 174.912 174.600 0.269 0.000 1.083 28 S CA 0.471 58.776 58.200 0.175 0.000 0.995 28 S CB 1.733 65.054 63.200 0.202 0.000 1.058 28 S HN 1.619 nan 8.310 nan 0.000 0.488 29 F N 1.670 121.676 119.950 0.093 0.000 2.383 29 F HA 0.141 4.668 4.527 -0.000 0.000 0.287 29 F C 2.206 178.059 175.800 0.089 0.000 1.069 29 F CA 1.352 59.398 58.000 0.076 0.000 1.402 29 F CB -0.103 38.910 39.000 0.023 0.000 1.116 29 F HN 0.475 nan 8.300 nan 0.000 0.549 30 S N -0.461 115.221 115.700 -0.030 0.000 2.402 30 S HA -0.136 4.335 4.470 0.001 0.000 0.229 30 S C 1.573 176.025 174.600 -0.247 0.000 1.021 30 S CA 1.747 59.838 58.200 -0.182 0.000 0.974 30 S CB -0.671 62.523 63.200 -0.010 0.000 0.800 30 S HN 0.581 nan 8.310 nan 0.000 0.484 31 T N -1.069 113.337 114.554 -0.247 0.000 3.248 31 T HA 0.406 4.757 4.350 0.001 0.000 0.271 31 T C -0.438 173.859 174.700 -0.672 0.000 1.005 31 T CA -0.496 61.362 62.100 -0.405 0.000 0.902 31 T CB -0.361 68.255 68.868 -0.421 0.000 1.102 31 T HN 0.152 nan 8.240 nan 0.000 0.548 32 Y N 1.063 121.269 120.300 -0.156 0.000 2.409 32 Y HA 0.666 5.218 4.550 0.004 0.000 0.343 32 Y C 0.387 176.192 175.900 -0.158 0.000 0.973 32 Y CA -1.551 56.478 58.100 -0.118 0.000 1.064 32 Y CB 1.688 40.099 38.460 -0.080 0.000 1.207 32 Y HN 0.284 nan 8.280 nan 0.000 0.452 33 A N 3.874 126.718 122.820 0.041 0.000 2.409 33 A HA 0.526 4.847 4.320 0.001 0.000 0.262 33 A C -1.030 176.501 177.584 -0.089 0.000 1.113 33 A CA -0.323 51.701 52.037 -0.023 0.000 0.790 33 A CB 0.145 19.169 19.000 0.040 0.000 1.046 33 A HN 0.793 nan 8.150 nan 0.000 0.496 34 L N 2.690 123.820 121.223 -0.155 0.000 2.325 34 L HA 0.623 4.964 4.340 0.001 0.000 0.281 34 L C -0.212 176.459 176.870 -0.333 0.000 1.004 34 L CA 0.073 54.737 54.840 -0.293 0.000 0.823 34 L CB 1.871 43.764 42.059 -0.276 0.000 1.236 34 L HN 0.637 nan 8.230 nan 0.000 0.415 35 S N 2.883 118.251 115.700 -0.554 0.000 2.621 35 S HA 0.573 5.044 4.470 0.001 0.000 0.302 35 S C -1.573 172.666 174.600 -0.602 0.000 1.093 35 S CA -0.359 57.595 58.200 -0.410 0.000 1.017 35 S CB 1.133 64.219 63.200 -0.190 0.000 1.077 35 S HN 0.561 nan 8.310 nan 0.000 0.517 36 W N 1.282 122.419 121.300 -0.273 0.000 2.429 36 W HA 0.626 5.288 4.660 0.004 0.000 0.314 36 W C -1.016 175.408 176.519 -0.158 0.000 1.062 36 W CA -0.531 56.705 57.345 -0.182 0.000 1.211 36 W CB 1.139 30.511 29.460 -0.148 0.000 1.305 36 W HN 0.234 nan 8.180 nan 0.000 0.476 37 V N 4.951 125.016 119.914 0.252 0.000 2.483 37 V HA 0.520 4.640 4.120 0.001 0.000 0.297 37 V C -0.012 176.306 176.094 0.374 0.000 1.027 37 V CA -1.218 61.269 62.300 0.313 0.000 0.855 37 V CB 1.275 33.362 31.823 0.440 0.000 0.995 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 R N 3.598 124.205 120.500 0.178 0.000 2.856 38 R HA 0.843 5.183 4.340 0.001 0.000 0.258 38 R C -0.803 175.530 176.300 0.054 0.000 1.066 38 R CA -0.901 55.175 56.100 -0.040 0.000 1.045 38 R CB 2.004 31.951 30.300 -0.589 0.000 1.178 38 R HN 0.620 nan 8.270 nan 0.000 0.499 39 Q N 1.357 121.145 119.800 -0.020 0.000 2.374 39 Q HA 0.406 4.746 4.340 0.001 0.000 0.250 39 Q C -1.499 174.495 176.000 -0.009 0.000 0.918 39 Q CA -0.509 55.329 55.803 0.058 0.000 0.778 39 Q CB 2.045 30.894 28.738 0.185 0.000 1.328 39 Q HN 0.866 nan 8.270 nan 0.000 0.445 40 A N 4.533 127.350 122.820 -0.005 0.000 2.406 40 A HA 0.521 4.842 4.320 0.001 0.000 0.243 40 A C -2.305 175.292 177.584 0.022 0.000 1.082 40 A CA -0.902 51.137 52.037 0.002 0.000 0.786 40 A CB -0.204 18.808 19.000 0.020 0.000 1.029 40 A HN 0.583 nan 8.150 nan 0.000 0.495 41 P HA 0.304 nan 4.420 nan 0.000 0.271 41 P C 0.985 178.300 177.300 0.025 0.000 1.216 41 P CA 1.433 64.548 63.100 0.025 0.000 0.771 41 P CB 0.748 32.462 31.700 0.023 0.000 0.864 42 G N 2.057 110.872 108.800 0.025 0.000 2.257 42 G HA2 -0.289 3.671 3.960 0.001 0.000 0.267 42 G HA3 -0.289 3.671 3.960 0.001 0.000 0.267 42 G C 0.423 175.337 174.900 0.023 0.000 0.984 42 G CA 0.122 45.235 45.100 0.022 0.000 0.626 42 G HN 0.586 nan 8.290 nan 0.000 0.540 43 R N -0.179 120.338 120.500 0.028 0.000 2.981 43 R HA 0.647 4.988 4.340 0.001 0.000 0.228 43 R C 0.848 177.171 176.300 0.038 0.000 1.421 43 R CA -0.349 55.770 56.100 0.032 0.000 1.073 43 R CB 0.563 30.884 30.300 0.036 0.000 1.568 43 R HN 0.263 nan 8.270 nan 0.000 0.514 44 G N 0.106 108.933 108.800 0.045 0.000 2.552 44 G HA2 0.485 4.446 3.960 0.001 0.000 0.318 44 G HA3 0.485 4.446 3.960 0.001 0.000 0.318 44 G C -0.509 174.438 174.900 0.078 0.000 1.240 44 G CA -0.927 44.204 45.100 0.051 0.000 1.002 44 G HN 0.220 nan 8.290 nan 0.000 0.493 45 L N 0.102 121.380 121.223 0.090 0.000 2.426 45 L HA 0.548 4.888 4.340 0.001 0.000 0.271 45 L C 0.756 177.739 176.870 0.190 0.000 1.169 45 L CA -0.168 54.761 54.840 0.148 0.000 0.836 45 L CB 0.669 42.826 42.059 0.162 0.000 1.112 45 L HN 0.722 nan 8.230 nan 0.000 0.465 46 E N 2.859 123.198 120.200 0.232 0.000 2.244 46 E HA 0.191 4.542 4.350 0.001 0.000 0.260 46 E C -1.548 175.263 176.600 0.352 0.000 0.884 46 E CA -0.716 55.852 56.400 0.281 0.000 0.777 46 E CB 1.322 31.172 29.700 0.250 0.000 1.197 46 E HN 0.577 nan 8.360 nan 0.000 0.416 47 W N 3.984 125.427 121.300 0.240 0.000 2.303 47 W HA 0.413 5.073 4.660 0.000 0.000 0.318 47 W C 0.912 177.597 176.519 0.276 0.000 1.362 47 W CA 0.074 57.574 57.345 0.258 0.000 1.234 47 W CB 0.755 30.368 29.460 0.255 0.000 1.248 47 W HN 0.731 nan 8.180 nan 0.000 0.546 48 M N 4.642 123.938 119.600 -0.506 0.000 2.730 48 M HA 0.387 4.868 4.480 0.001 0.000 0.258 48 M C 1.007 176.848 176.300 -0.765 0.000 1.279 48 M CA 0.863 55.857 55.300 -0.509 0.000 1.183 48 M CB 0.281 32.505 32.600 -0.628 0.000 1.291 48 M HN 0.533 nan 8.290 nan 0.000 0.518 49 G N -0.608 107.378 108.800 -1.358 0.000 2.324 49 G HA2 0.478 4.439 3.960 0.001 0.000 0.293 49 G HA3 0.478 4.439 3.960 0.001 0.000 0.293 49 G C -1.639 173.030 174.900 -0.386 0.000 1.297 49 G CA -0.334 44.215 45.100 -0.918 0.000 0.853 49 G HN 0.398 nan 8.290 nan 0.000 0.535 50 G N -2.228 106.607 108.800 0.059 0.000 2.608 50 G HA2 0.794 4.755 3.960 0.001 0.000 0.291 50 G HA3 0.794 4.755 3.960 0.001 0.000 0.291 50 G C -1.811 173.153 174.900 0.105 0.000 1.425 50 G CA 0.284 45.465 45.100 0.136 0.000 0.787 50 G HN 1.868 nan 8.290 nan 0.000 0.484 51 V N -0.327 119.623 119.914 0.060 0.000 3.007 51 V HA 0.746 4.867 4.120 0.001 0.000 0.311 51 V C -1.193 174.879 176.094 -0.036 0.000 1.120 51 V CA -1.003 61.309 62.300 0.021 0.000 0.980 51 V CB 1.952 33.813 31.823 0.063 0.000 1.033 51 V HN 0.687 nan 8.190 nan 0.000 0.429 52 I N 7.384 127.922 120.570 -0.053 0.000 2.307 52 I HA 0.401 4.572 4.170 0.001 0.000 0.289 52 I C -1.676 174.368 176.117 -0.121 0.000 1.021 52 I CA -1.807 59.430 61.300 -0.106 0.000 1.224 52 I CB 2.000 39.947 38.000 -0.088 0.000 1.376 52 I HN 0.512 nan 8.210 nan 0.000 0.470 53 P HA -0.162 nan 4.420 nan 0.000 0.216 53 P C 0.500 177.759 177.300 -0.068 0.000 1.150 53 P CA 0.727 63.734 63.100 -0.154 0.000 0.837 53 P CB 0.149 31.598 31.700 -0.419 0.000 0.786 54 L N 1.104 122.267 121.223 -0.101 0.000 2.597 54 L HA 0.002 4.343 4.340 0.001 0.000 0.271 54 L C 0.750 177.597 176.870 -0.038 0.000 1.157 54 L CA 0.654 55.461 54.840 -0.054 0.000 0.928 54 L CB -1.280 40.734 42.059 -0.075 0.000 1.216 54 L HN 0.030 nan 8.230 nan 0.000 0.481 55 L N 2.729 123.945 121.223 -0.012 0.000 5.044 55 L HA -0.292 4.049 4.340 0.001 0.000 0.412 55 L C 0.732 177.601 176.870 -0.001 0.000 0.971 55 L CA 0.362 55.198 54.840 -0.006 0.000 1.411 55 L CB -2.707 39.342 42.059 -0.016 0.000 1.884 55 L HN 0.853 nan 8.230 nan 0.000 0.631 56 T N 0.353 114.909 114.554 0.003 0.000 3.433 56 T HA -0.199 4.151 4.350 0.001 0.000 0.412 56 T C 0.355 175.049 174.700 -0.009 0.000 0.768 56 T CA 1.066 63.174 62.100 0.013 0.000 2.077 56 T CB -1.439 67.453 68.868 0.040 0.000 1.700 56 T HN 0.423 nan 8.240 nan 0.000 0.666 57 I N 2.587 123.140 120.570 -0.028 0.000 2.347 57 I HA 0.204 4.375 4.170 0.001 0.000 0.294 57 I C 1.441 177.521 176.117 -0.063 0.000 1.090 57 I CA -0.508 60.767 61.300 -0.042 0.000 1.314 57 I CB 0.417 38.394 38.000 -0.038 0.000 1.423 57 I HN 0.410 nan 8.210 nan 0.000 0.503 58 T N 2.168 116.652 114.554 -0.118 0.000 2.927 58 T HA 0.470 4.821 4.350 0.001 0.000 0.281 58 T C -0.231 174.297 174.700 -0.287 0.000 0.998 58 T CA -0.877 61.073 62.100 -0.251 0.000 1.019 58 T CB 2.020 70.603 68.868 -0.475 0.000 1.061 58 T HN 0.506 nan 8.240 nan 0.000 0.518 59 N N -0.019 118.464 118.700 -0.361 0.000 2.537 59 N HA 0.274 5.014 4.740 0.001 0.000 0.281 59 N C -2.298 173.170 175.510 -0.070 0.000 1.097 59 N CA -0.632 52.352 53.050 -0.110 0.000 0.964 59 N CB 0.987 39.561 38.487 0.144 0.000 1.588 59 N HN 0.818 nan 8.380 nan 0.000 0.511 60 Y N 1.247 121.653 120.300 0.175 0.000 2.376 60 Y HA 0.679 5.230 4.550 0.001 0.000 0.340 60 Y C 0.616 176.642 175.900 0.210 0.000 0.965 60 Y CA -1.626 56.538 58.100 0.108 0.000 1.078 60 Y CB 2.051 40.564 38.460 0.089 0.000 1.193 60 Y HN 0.631 nan 8.280 nan 0.000 0.452 61 A N 4.837 127.880 122.820 0.371 0.000 2.546 61 A HA 0.110 4.431 4.320 0.001 0.000 0.243 61 A C -1.777 176.000 177.584 0.321 0.000 1.063 61 A CA -0.955 51.351 52.037 0.448 0.000 0.757 61 A CB -0.041 19.258 19.000 0.498 0.000 0.991 61 A HN 0.640 nan 8.150 nan 0.000 0.503 62 P HA -0.256 nan 4.420 nan 0.000 0.216 62 P C 1.455 178.773 177.300 0.030 0.000 1.154 62 P CA 1.923 65.101 63.100 0.129 0.000 0.865 62 P CB -0.027 31.732 31.700 0.099 0.000 0.789 63 R N -1.276 119.178 120.500 -0.077 0.000 2.328 63 R HA -0.018 4.322 4.340 0.001 0.000 0.207 63 R C 1.038 177.021 176.300 -0.528 0.000 1.056 63 R CA 1.262 57.172 56.100 -0.316 0.000 1.016 63 R CB -1.044 28.986 30.300 -0.449 0.000 0.872 63 R HN 0.210 nan 8.270 nan 0.000 0.471 64 F N 0.335 120.294 119.950 0.015 0.000 2.682 64 F HA 0.220 4.747 4.527 0.001 0.000 0.308 64 F C 0.647 176.398 175.800 -0.082 0.000 1.093 64 F CA -0.933 57.040 58.000 -0.044 0.000 1.244 64 F CB 0.272 39.224 39.000 -0.080 0.000 1.052 64 F HN 0.007 nan 8.300 nan 0.000 0.573 65 Q N 1.008 120.860 119.800 0.087 0.000 2.286 65 Q HA 0.350 4.690 4.340 0.001 0.000 0.290 65 Q C 1.194 177.203 176.000 0.015 0.000 1.049 65 Q CA 1.389 57.228 55.803 0.060 0.000 0.923 65 Q CB 0.638 29.439 28.738 0.105 0.000 1.183 65 Q HN 0.530 nan 8.270 nan 0.000 0.383 66 G N 4.021 112.811 108.800 -0.017 0.000 2.258 66 G HA2 -0.308 3.653 3.960 0.001 0.000 0.233 66 G HA3 -0.308 3.653 3.960 0.001 0.000 0.233 66 G C 0.893 175.769 174.900 -0.040 0.000 1.006 66 G CA 0.379 45.468 45.100 -0.018 0.000 0.620 66 G HN 0.623 nan 8.290 nan 0.000 0.511 67 R N -0.472 120.001 120.500 -0.044 0.000 2.307 67 R HA 0.526 4.866 4.340 0.001 0.000 0.200 67 R C 0.968 177.199 176.300 -0.115 0.000 0.893 67 R CA 0.330 56.403 56.100 -0.046 0.000 1.042 67 R CB 0.892 31.205 30.300 0.022 0.000 1.059 67 R HN 0.490 nan 8.270 nan 0.000 0.530 68 I N 0.768 121.211 120.570 -0.212 0.000 2.562 68 I HA 0.313 4.484 4.170 0.001 0.000 0.301 68 I C -1.177 174.645 176.117 -0.492 0.000 1.003 68 I CA -0.382 60.695 61.300 -0.371 0.000 1.127 68 I CB 2.253 39.972 38.000 -0.468 0.000 1.304 68 I HN -0.095 nan 8.210 nan 0.000 0.446 69 T N 7.551 121.892 114.554 -0.355 0.000 2.991 69 T HA 0.532 4.882 4.350 0.001 0.000 0.303 69 T C -0.617 174.056 174.700 -0.045 0.000 1.015 69 T CA -0.321 61.677 62.100 -0.170 0.000 1.007 69 T CB 1.280 70.103 68.868 -0.074 0.000 1.034 69 T HN 0.310 nan 8.240 nan 0.000 0.446 70 I N 3.450 124.148 120.570 0.213 0.000 2.433 70 I HA 0.596 4.767 4.170 0.001 0.000 0.292 70 I C 0.348 176.608 176.117 0.238 0.000 1.001 70 I CA -0.710 60.736 61.300 0.244 0.000 1.119 70 I CB 2.031 40.255 38.000 0.373 0.000 1.289 70 I HN 0.721 nan 8.210 nan 0.000 0.438 71 T N 2.238 116.942 114.554 0.249 0.000 2.896 71 T HA 0.895 5.245 4.350 0.001 0.000 0.297 71 T C -0.816 174.089 174.700 0.341 0.000 1.108 71 T CA -0.905 61.342 62.100 0.246 0.000 1.004 71 T CB 2.305 71.283 68.868 0.184 0.000 1.159 71 T HN 0.710 nan 8.240 nan 0.000 0.499 72 A N 1.137 124.136 122.820 0.299 0.000 2.449 72 A HA 0.724 5.044 4.320 0.001 0.000 0.302 72 A C -1.433 176.354 177.584 0.338 0.000 1.048 72 A CA -0.693 51.556 52.037 0.353 0.000 0.708 72 A CB 1.749 20.916 19.000 0.277 0.000 1.274 72 A HN 0.862 nan 8.150 nan 0.000 0.410 73 D N 1.286 121.892 120.400 0.343 0.000 2.471 73 D HA 0.369 5.010 4.640 0.001 0.000 0.245 73 D C 0.749 177.132 176.300 0.138 0.000 1.116 73 D CA -0.379 53.755 54.000 0.223 0.000 0.853 73 D CB 1.331 42.271 40.800 0.234 0.000 1.123 73 D HN 0.535 nan 8.370 nan 0.000 0.540 74 R N 0.824 121.439 120.500 0.191 0.000 2.148 74 R HA -0.057 4.283 4.340 0.001 0.000 0.223 74 R C 2.085 178.410 176.300 0.043 0.000 1.088 74 R CA 1.138 57.367 56.100 0.215 0.000 0.985 74 R CB 0.206 30.637 30.300 0.219 0.000 0.880 74 R HN 0.383 nan 8.270 nan 0.000 0.451 75 S N -0.810 114.898 115.700 0.014 0.000 2.489 75 S HA -0.061 4.410 4.470 0.001 0.000 0.228 75 S C 1.587 176.144 174.600 -0.072 0.000 0.995 75 S CA 1.069 59.261 58.200 -0.015 0.000 0.934 75 S CB 0.132 63.336 63.200 0.006 0.000 0.771 75 S HN 0.349 nan 8.310 nan 0.000 0.522 76 T N -2.792 111.685 114.554 -0.129 0.000 3.084 76 T HA 0.369 4.720 4.350 0.001 0.000 0.270 76 T C 0.466 174.950 174.700 -0.360 0.000 1.008 76 T CA 0.239 62.237 62.100 -0.170 0.000 0.900 76 T CB -0.247 68.572 68.868 -0.082 0.000 1.084 76 T HN 0.193 nan 8.240 nan 0.000 0.538 77 S N 1.105 116.404 115.700 -0.670 0.000 3.581 77 S HA -0.142 4.329 4.470 0.001 0.000 0.354 77 S C 0.160 174.038 174.600 -1.203 0.000 1.059 77 S CA 0.979 58.293 58.200 -1.477 0.000 1.060 77 S CB -1.982 60.773 63.200 -0.741 0.000 0.908 77 S HN 0.835 nan 8.310 nan 0.000 0.475 78 T N 1.408 115.516 114.554 -0.743 0.000 2.824 78 T HA 0.720 5.070 4.350 0.001 0.000 0.282 78 T C 0.038 174.592 174.700 -0.244 0.000 0.993 78 T CA 0.085 61.935 62.100 -0.415 0.000 0.967 78 T CB 1.862 70.501 68.868 -0.382 0.000 0.960 78 T HN 0.496 nan 8.240 nan 0.000 0.441 79 A N 2.888 125.612 122.820 -0.161 0.000 2.320 79 A HA 0.863 5.183 4.320 0.001 0.000 0.334 79 A C -1.583 175.945 177.584 -0.094 0.000 1.147 79 A CA -0.704 51.362 52.037 0.048 0.000 0.820 79 A CB 0.802 19.921 19.000 0.198 0.000 1.218 79 A HN 0.829 nan 8.150 nan 0.000 0.482 80 Y N 0.222 120.716 120.300 0.324 0.000 2.442 80 Y HA 0.536 5.087 4.550 0.002 0.000 0.344 80 Y C -0.427 175.456 175.900 -0.028 0.000 0.976 80 Y CA -0.716 57.480 58.100 0.159 0.000 1.040 80 Y CB 2.178 40.663 38.460 0.042 0.000 1.228 80 Y HN 0.640 nan 8.280 nan 0.000 0.451 81 L N 3.504 124.499 121.223 -0.381 0.000 2.313 81 L HA 0.556 4.897 4.340 0.001 0.000 0.283 81 L C -0.718 175.849 176.870 -0.505 0.000 1.013 81 L CA -0.407 53.962 54.840 -0.784 0.000 0.816 81 L CB 1.443 42.363 42.059 -1.898 0.000 1.236 81 L HN 0.698 nan 8.230 nan 0.000 0.419 82 E N 4.709 124.696 120.200 -0.355 0.000 2.165 82 E HA 0.418 4.769 4.350 0.001 0.000 0.266 82 E C -1.895 174.526 176.600 -0.298 0.000 0.889 82 E CA -0.802 55.430 56.400 -0.280 0.000 0.756 82 E CB 1.663 31.255 29.700 -0.181 0.000 1.131 82 E HN 0.660 nan 8.360 nan 0.000 0.411 83 L N 5.316 126.360 121.223 -0.299 0.000 2.349 83 L HA 0.407 4.748 4.340 0.001 0.000 0.278 83 L C -0.999 175.772 176.870 -0.164 0.000 0.996 83 L CA -0.355 54.340 54.840 -0.242 0.000 0.825 83 L CB 1.236 43.121 42.059 -0.291 0.000 1.243 83 L HN 0.575 nan 8.230 nan 0.000 0.412 84 N N 0.900 119.534 118.700 -0.109 0.000 2.906 84 N HA 0.543 5.283 4.740 0.001 0.000 0.327 84 N C -0.428 175.057 175.510 -0.041 0.000 1.344 84 N CA -0.355 52.649 53.050 -0.078 0.000 0.823 84 N CB 0.866 39.309 38.487 -0.074 0.000 1.351 84 N HN 0.373 nan 8.380 nan 0.000 0.604 85 S N -1.300 114.380 115.700 -0.033 0.000 3.559 85 S HA -0.149 4.322 4.470 0.001 0.000 0.369 85 S C -0.236 174.362 174.600 -0.003 0.000 0.987 85 S CA 0.109 58.300 58.200 -0.016 0.000 1.187 85 S CB -2.001 61.193 63.200 -0.009 0.000 0.914 85 S HN 0.457 nan 8.310 nan 0.000 0.480 86 L N 0.651 121.868 121.223 -0.011 0.000 2.439 86 L HA 0.419 4.759 4.340 0.001 0.000 0.269 86 L C 0.983 177.861 176.870 0.014 0.000 1.179 86 L CA 0.317 55.159 54.840 0.004 0.000 0.828 86 L CB 0.455 42.505 42.059 -0.014 0.000 1.106 86 L HN 0.304 nan 8.230 nan 0.000 0.467 87 R N 2.135 122.653 120.500 0.031 0.000 2.867 87 R HA 0.322 4.662 4.340 0.001 0.000 0.268 87 R C -1.876 174.448 176.300 0.039 0.000 1.014 87 R CA -1.550 54.568 56.100 0.029 0.000 0.946 87 R CB 1.507 31.824 30.300 0.029 0.000 1.208 87 R HN 0.217 nan 8.270 nan 0.000 0.477 88 P HA -0.236 nan 4.420 nan 0.000 0.217 88 P C 0.656 177.984 177.300 0.047 0.000 1.148 88 P CA 1.239 64.360 63.100 0.036 0.000 0.828 88 P CB 0.214 31.930 31.700 0.026 0.000 0.783 89 E N -0.089 120.140 120.200 0.047 0.000 2.331 89 E HA -0.214 4.136 4.350 0.001 0.000 0.199 89 E C 0.891 177.541 176.600 0.084 0.000 1.008 89 E CA 1.069 57.503 56.400 0.057 0.000 0.843 89 E CB -0.564 29.166 29.700 0.050 0.000 0.761 89 E HN 0.196 nan 8.360 nan 0.000 0.507 90 D N 0.381 120.842 120.400 0.102 0.000 2.349 90 D HA -0.015 4.626 4.640 0.001 0.000 0.215 90 D C -0.097 176.309 176.300 0.175 0.000 1.016 90 D CA 0.358 54.455 54.000 0.160 0.000 0.870 90 D CB 0.105 41.003 40.800 0.163 0.000 0.917 90 D HN 0.051 nan 8.370 nan 0.000 0.524 91 T N 1.601 116.222 114.554 0.112 0.000 2.831 91 T HA 0.350 4.700 4.350 0.001 0.000 0.291 91 T C 0.228 174.971 174.700 0.071 0.000 0.981 91 T CA 0.231 62.390 62.100 0.099 0.000 1.174 91 T CB 0.535 69.439 68.868 0.060 0.000 0.929 91 T HN 0.176 nan 8.240 nan 0.000 0.532 92 A N 3.350 126.219 122.820 0.080 0.000 2.490 92 A HA 0.581 4.901 4.320 0.001 0.000 0.292 92 A C -1.188 176.372 177.584 -0.041 0.000 1.047 92 A CA -0.778 51.226 52.037 -0.054 0.000 0.632 92 A CB 0.766 19.614 19.000 -0.253 0.000 1.323 92 A HN 0.549 nan 8.150 nan 0.000 0.448 93 V N 1.052 120.902 119.914 -0.107 0.000 2.407 93 V HA 0.475 4.596 4.120 0.001 0.000 0.278 93 V C -1.133 174.833 176.094 -0.212 0.000 1.037 93 V CA 0.021 62.257 62.300 -0.107 0.000 0.900 93 V CB 0.726 32.462 31.823 -0.144 0.000 0.983 93 V HN 0.651 nan 8.190 nan 0.000 0.459 94 Y N 4.291 124.520 120.300 -0.119 0.000 2.341 94 Y HA 0.598 5.148 4.550 0.001 0.000 0.337 94 Y C -0.405 175.526 175.900 0.052 0.000 1.014 94 Y CA -0.568 57.556 58.100 0.039 0.000 1.111 94 Y CB 1.454 39.934 38.460 0.033 0.000 1.194 94 Y HN 0.521 nan 8.280 nan 0.000 0.462 95 Y N 1.775 122.345 120.300 0.449 0.000 2.409 95 Y HA 0.495 5.046 4.550 0.002 0.000 0.343 95 Y C 0.066 175.999 175.900 0.055 0.000 0.973 95 Y CA -1.284 57.016 58.100 0.335 0.000 1.064 95 Y CB 1.362 40.099 38.460 0.462 0.000 1.207 95 Y HN 0.734 nan 8.280 nan 0.000 0.452 96 c N 1.089 119.580 118.600 -0.181 0.000 2.405 96 c HA 0.980 5.551 4.570 0.001 0.000 0.365 96 c C 0.022 173.719 174.090 -0.655 0.000 1.233 96 c CA -0.676 55.112 56.329 -0.902 0.000 2.230 96 c CB -0.025 41.785 42.510 -1.166 0.000 2.443 96 c HN 0.979 nan 8.230 nan 0.000 0.556 97 A N 2.895 125.171 122.820 -0.907 0.000 2.437 97 A HA 0.819 5.139 4.320 0.001 0.000 0.293 97 A C -0.548 176.479 177.584 -0.927 0.000 1.038 97 A CA -0.552 50.794 52.037 -1.151 0.000 0.708 97 A CB 1.116 19.032 19.000 -1.807 0.000 1.251 97 A HN 1.193 nan 8.150 nan 0.000 0.409 98 R N 1.910 122.068 120.500 -0.570 0.000 2.711 98 R HA 0.634 4.975 4.340 0.001 0.000 0.284 98 R C -0.270 175.974 176.300 -0.093 0.000 0.968 98 R CA -0.388 55.537 56.100 -0.291 0.000 0.924 98 R CB 0.933 31.149 30.300 -0.139 0.000 1.162 98 R HN 0.709 nan 8.270 nan 0.000 0.465 99 E N 0.931 121.143 120.200 0.020 0.000 2.459 99 E HA 0.133 4.483 4.350 0.001 0.000 0.264 99 E C -0.150 176.506 176.600 0.093 0.000 1.055 99 E CA 0.968 57.452 56.400 0.141 0.000 0.957 99 E CB 0.477 30.299 29.700 0.203 0.000 0.952 99 E HN 0.746 nan 8.360 nan 0.000 0.448 100 G N 1.091 109.918 108.800 0.045 0.000 2.535 100 G HA2 0.485 4.445 3.960 0.001 0.000 0.303 100 G HA3 0.485 4.445 3.960 0.001 0.000 0.303 100 G C -0.714 174.193 174.900 0.012 0.000 1.237 100 G CA -0.009 45.066 45.100 -0.042 0.000 0.986 100 G HN 0.574 nan 8.290 nan 0.000 0.494 101 T N -3.099 111.454 114.554 -0.001 0.000 2.883 101 T HA 0.669 5.020 4.350 0.001 0.000 0.296 101 T C -0.083 174.630 174.700 0.023 0.000 1.117 101 T CA -0.407 61.706 62.100 0.021 0.000 1.006 101 T CB 1.521 70.371 68.868 -0.031 0.000 1.191 101 T HN 0.895 nan 8.240 nan 0.000 0.508 102 T N -1.047 113.529 114.554 0.036 0.000 2.875 102 T HA 0.715 5.066 4.350 0.001 0.000 0.284 102 T C 0.840 175.554 174.700 0.023 0.000 0.995 102 T CA 0.156 62.271 62.100 0.025 0.000 1.060 102 T CB 0.481 69.365 68.868 0.027 0.000 0.967 102 T HN 2.173 nan 8.240 nan 0.000 0.476 107 L N 2.025 123.260 121.223 0.021 0.000 2.688 107 L HA 0.721 5.061 4.340 0.001 0.000 0.234 107 L C 0.894 177.856 176.870 0.153 0.000 1.192 107 L CA 0.908 55.818 54.840 0.117 0.000 0.984 107 L CB -0.661 41.459 42.059 0.101 0.000 1.232 107 L HN 1.029 nan 8.230 nan 0.000 0.465 108 G N -0.953 107.908 108.800 0.102 0.000 2.580 108 G HA2 0.375 4.335 3.960 0.001 0.000 0.278 108 G HA3 0.375 4.335 3.960 0.001 0.000 0.278 108 G C 0.233 175.232 174.900 0.164 0.000 1.212 108 G CA -0.648 44.514 45.100 0.102 0.000 0.939 108 G HN 0.409 nan 8.290 nan 0.000 0.513 109 K N 1.394 121.864 120.400 0.116 0.000 2.491 109 K HA 0.029 4.349 4.320 0.001 0.000 0.279 109 K C -1.910 174.784 176.600 0.156 0.000 1.026 109 K CA -0.789 55.568 56.287 0.117 0.000 1.070 109 K CB 0.446 32.983 32.500 0.062 0.000 0.887 109 K HN 0.184 nan 8.250 nan 0.000 0.481 110 P HA -0.033 nan 4.420 nan 0.000 0.271 110 P C 0.362 177.728 177.300 0.110 0.000 1.218 110 P CA 0.273 63.510 63.100 0.228 0.000 0.780 110 P CB 0.373 32.211 31.700 0.230 0.000 0.901 111 I N -1.957 118.666 120.570 0.088 0.000 4.018 111 I HA 0.316 4.486 4.170 0.001 0.000 0.337 111 I C 1.305 177.437 176.117 0.025 0.000 1.327 111 I CA 0.390 61.714 61.300 0.040 0.000 1.100 111 I CB -0.284 37.726 38.000 0.017 0.000 1.025 111 I HN 0.527 nan 8.210 nan 0.000 0.396 112 G N 2.077 110.913 108.800 0.060 0.000 2.990 112 G HA2 -0.355 3.606 3.960 0.001 0.000 0.225 112 G HA3 -0.355 3.606 3.960 0.001 0.000 0.225 112 G C 0.655 175.583 174.900 0.047 0.000 1.304 112 G CA 0.140 45.270 45.100 0.049 0.000 0.816 112 G HN 0.938 nan 8.290 nan 0.000 0.528 113 A N 0.627 123.416 122.820 -0.051 0.000 2.366 113 A HA 0.599 4.920 4.320 0.001 0.000 0.249 113 A C -0.096 177.521 177.584 0.054 0.000 1.084 113 A CA 0.120 52.047 52.037 -0.183 0.000 0.794 113 A CB 0.033 18.938 19.000 -0.160 0.000 1.034 113 A HN 0.764 nan 8.150 nan 0.000 0.491 114 F N 1.153 121.090 119.950 -0.021 0.000 2.377 114 F HA 0.444 4.970 4.527 -0.001 0.000 0.360 114 F C 1.242 177.034 175.800 -0.013 0.000 1.147 114 F CA -0.774 57.173 58.000 -0.089 0.000 1.170 114 F CB -0.066 38.799 39.000 -0.224 0.000 1.339 114 F HN 0.629 nan 8.300 nan 0.000 0.552 115 A N 2.511 125.334 122.820 0.005 0.000 2.021 115 A HA -0.002 4.319 4.320 0.001 0.000 0.216 115 A C 0.526 177.954 177.584 -0.259 0.000 1.163 115 A CA 0.799 52.701 52.037 -0.225 0.000 0.676 115 A CB -0.314 18.352 19.000 -0.558 0.000 0.818 115 A HN 0.592 nan 8.150 nan 0.000 0.453 116 H N -2.116 117.004 119.070 0.084 0.000 2.658 116 H HA 0.364 4.920 4.556 -0.001 0.000 0.337 116 H C -1.712 173.581 175.328 -0.058 0.000 1.009 116 H CA -0.908 55.179 56.048 0.066 0.000 1.231 116 H CB 0.509 30.251 29.762 -0.033 0.000 1.508 116 H HN 0.417 nan 8.280 nan 0.000 0.517 117 W N 1.247 122.602 121.300 0.091 0.000 2.627 117 W HA 0.532 5.191 4.660 -0.002 0.000 0.339 117 W C 0.859 177.420 176.519 0.070 0.000 1.058 117 W CA -0.622 56.753 57.345 0.050 0.000 1.223 117 W CB 1.374 30.850 29.460 0.026 0.000 1.389 117 W HN 0.679 nan 8.180 nan 0.000 0.541 118 G N 1.069 110.031 108.800 0.269 0.000 2.621 118 G HA2 0.206 4.167 3.960 0.001 0.000 0.271 118 G HA3 0.206 4.167 3.960 0.001 0.000 0.271 118 G C 0.604 175.705 174.900 0.335 0.000 1.236 118 G CA -0.375 44.851 45.100 0.209 0.000 0.958 118 G HN 0.528 nan 8.290 nan 0.000 0.512 119 Q N -0.379 119.549 119.800 0.213 0.000 2.432 119 Q HA 0.265 4.606 4.340 0.001 0.000 0.205 119 Q C 0.786 176.869 176.000 0.138 0.000 0.945 119 Q CA 1.022 56.942 55.803 0.195 0.000 0.924 119 Q CB -0.091 28.712 28.738 0.109 0.000 1.016 119 Q HN 1.785 nan 8.270 nan 0.000 0.503 120 G N 0.117 108.929 108.800 0.020 0.000 2.650 120 G HA2 -0.099 3.861 3.960 0.001 0.000 0.686 120 G HA3 -0.099 3.861 3.960 0.001 0.000 0.686 120 G C -0.961 173.859 174.900 -0.132 0.000 1.205 120 G CA -0.331 44.544 45.100 -0.375 0.000 0.781 120 G HN 0.173 nan 8.290 nan 0.000 0.648 121 T N 1.569 116.062 114.554 -0.101 0.000 2.985 121 T HA 0.469 4.819 4.350 0.001 0.000 0.315 121 T C -0.001 174.727 174.700 0.046 0.000 1.001 121 T CA -0.468 61.637 62.100 0.009 0.000 1.016 121 T CB 1.479 70.384 68.868 0.062 0.000 0.993 121 T HN 1.110 nan 8.240 nan 0.000 0.454 122 L N 5.343 126.579 121.223 0.022 0.000 2.500 122 L HA 0.426 4.767 4.340 0.001 0.000 0.272 122 L C -0.625 176.289 176.870 0.074 0.000 1.149 122 L CA 0.308 55.178 54.840 0.051 0.000 0.897 122 L CB 0.210 42.284 42.059 0.024 0.000 1.178 122 L HN 0.429 nan 8.230 nan 0.000 0.473 123 V N 4.635 124.633 119.914 0.141 0.000 2.384 123 V HA 0.431 4.551 4.120 0.001 0.000 0.287 123 V C 0.178 176.329 176.094 0.095 0.000 1.020 123 V CA -0.540 61.812 62.300 0.087 0.000 0.850 123 V CB 1.488 33.330 31.823 0.032 0.000 0.987 123 V HN 0.828 nan 8.190 nan 0.000 0.436 124 T N 4.606 119.188 114.554 0.047 0.000 2.767 124 T HA 0.546 4.897 4.350 0.001 0.000 0.284 124 T C -0.250 174.467 174.700 0.029 0.000 0.973 124 T CA -0.369 61.756 62.100 0.042 0.000 0.996 124 T CB 1.567 70.452 68.868 0.028 0.000 0.927 124 T HN 0.338 nan 8.240 nan 0.000 0.456 125 V N 4.220 124.155 119.914 0.035 0.000 2.357 125 V HA 0.733 4.854 4.120 0.001 0.000 0.284 125 V C -0.030 176.076 176.094 0.020 0.000 1.018 125 V CA -0.547 61.767 62.300 0.023 0.000 0.841 125 V CB 0.877 32.718 31.823 0.030 0.000 0.991 125 V HN 1.120 nan 8.190 nan 0.000 0.437 126 S N 3.169 118.877 115.700 0.012 0.000 2.588 126 S HA 0.868 5.339 4.470 0.001 0.000 0.269 126 S C -0.619 173.984 174.600 0.006 0.000 1.157 126 S CA -0.545 57.661 58.200 0.011 0.000 0.824 126 S CB 2.195 65.402 63.200 0.011 0.000 1.126 126 S HN 0.838 nan 8.310 nan 0.000 0.464 127 S N 0.000 115.703 115.700 0.006 0.000 2.498 127 S HA 0.000 4.471 4.470 0.001 0.000 0.327 127 S CA 0.000 58.202 58.200 0.003 0.000 1.107 127 S CB 0.000 63.202 63.200 0.003 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517