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 2fx9_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 0.000 175.912 176.000 -0.147 0.000 1.003 1 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 2 V N 2.732 122.471 119.914 -0.291 0.000 2.364 2 V HA 0.381 4.484 4.120 -0.027 0.000 0.272 2 V C -0.199 175.764 176.094 -0.218 0.000 1.036 2 V CA -0.109 61.958 62.300 -0.388 0.000 0.880 2 V CB 1.219 32.487 31.823 -0.926 0.000 0.991 2 V HN 0.800 nan 8.190 nan 0.000 0.460 3 Q N 5.178 124.908 119.800 -0.118 0.000 2.331 3 Q HA 0.678 5.002 4.340 -0.027 0.000 0.267 3 Q C -1.634 174.341 176.000 -0.042 0.000 1.006 3 Q CA -0.551 55.223 55.803 -0.048 0.000 0.818 3 Q CB 1.775 30.495 28.738 -0.029 0.000 1.276 3 Q HN 0.756 nan 8.270 nan 0.000 0.450 4 L N 4.052 125.267 121.223 -0.014 0.000 2.305 4 L HA 0.617 4.941 4.340 -0.027 0.000 0.284 4 L C -0.986 175.881 176.870 -0.005 0.000 1.013 4 L CA -1.147 53.677 54.840 -0.027 0.000 0.819 4 L CB 1.842 43.875 42.059 -0.043 0.000 1.227 4 L HN 0.435 nan 8.230 nan 0.000 0.417 5 V N 3.583 123.485 119.914 -0.020 0.000 2.378 5 V HA 0.323 4.427 4.120 -0.027 0.000 0.288 5 V C -0.091 176.003 176.094 0.001 0.000 1.016 5 V CA -0.522 61.776 62.300 -0.002 0.000 0.840 5 V CB 1.750 33.568 31.823 -0.009 0.000 0.994 5 V HN 0.759 nan 8.190 nan 0.000 0.431 6 Q N 2.074 121.893 119.800 0.031 0.000 2.205 6 Q HA 0.512 4.835 4.340 -0.027 0.000 0.249 6 Q C 0.369 176.400 176.000 0.052 0.000 0.948 6 Q CA -0.525 55.315 55.803 0.062 0.000 0.895 6 Q CB 1.773 30.576 28.738 0.108 0.000 1.249 6 Q HN 0.880 nan 8.270 nan 0.000 0.458 7 S N 0.046 115.785 115.700 0.064 0.000 2.596 7 S HA 0.329 4.783 4.470 -0.027 0.000 0.260 7 S C 0.555 175.172 174.600 0.027 0.000 1.336 7 S CA -0.564 57.661 58.200 0.042 0.000 0.993 7 S CB 0.361 63.591 63.200 0.049 0.000 0.923 7 S HN 0.709 nan 8.310 nan 0.000 0.567 8 G N -0.419 108.387 108.800 0.010 0.000 2.651 8 G HA2 0.511 4.455 3.960 -0.027 0.000 0.260 8 G HA3 0.511 4.455 3.960 -0.027 0.000 0.260 8 G C 0.235 175.127 174.900 -0.013 0.000 1.216 8 G CA -0.544 44.554 45.100 -0.003 0.000 0.913 8 G HN 1.209 nan 8.290 nan 0.000 0.535 9 A N -0.231 122.576 122.820 -0.023 0.000 2.555 9 A HA 0.437 4.740 4.320 -0.027 0.000 0.233 9 A C 0.397 177.960 177.584 -0.036 0.000 1.060 9 A CA 0.404 52.423 52.037 -0.031 0.000 0.759 9 A CB 0.159 19.133 19.000 -0.043 0.000 0.995 9 A HN 0.583 nan 8.150 nan 0.000 0.506 10 E N 0.207 120.383 120.200 -0.039 0.000 2.343 10 E HA 0.556 4.889 4.350 -0.027 0.000 0.270 10 E C -1.569 175.019 176.600 -0.019 0.000 0.895 10 E CA -0.691 55.687 56.400 -0.038 0.000 0.767 10 E CB 2.185 31.846 29.700 -0.065 0.000 1.248 10 E HN 0.322 nan 8.360 nan 0.000 0.440 11 V N 2.754 122.670 119.914 0.004 0.000 2.447 11 V HA 0.366 4.470 4.120 -0.027 0.000 0.292 11 V C -0.371 175.764 176.094 0.069 0.000 1.021 11 V CA -0.845 61.487 62.300 0.054 0.000 0.850 11 V CB 1.477 33.345 31.823 0.076 0.000 1.005 11 V HN 0.425 nan 8.190 nan 0.000 0.426 12 K N 3.435 123.880 120.400 0.074 0.000 2.395 12 K HA 0.659 4.963 4.320 -0.027 0.000 0.247 12 K C -0.638 176.001 176.600 0.066 0.000 0.973 12 K CA -0.928 55.389 56.287 0.049 0.000 0.828 12 K CB 2.609 35.112 32.500 0.005 0.000 1.272 12 K HN 0.430 nan 8.250 nan 0.000 0.439 13 R N 1.327 121.851 120.500 0.039 0.000 2.459 13 R HA 0.347 4.670 4.340 -0.027 0.000 0.281 13 R C -2.292 174.018 176.300 0.017 0.000 1.050 13 R CA -1.991 54.125 56.100 0.027 0.000 1.055 13 R CB 0.239 30.546 30.300 0.011 0.000 1.045 13 R HN 0.296 nan 8.270 nan 0.000 0.495 14 P HA -0.051 nan 4.420 nan 0.000 0.265 14 P C 0.725 178.027 177.300 0.003 0.000 1.187 14 P CA 1.047 64.154 63.100 0.012 0.000 0.766 14 P CB 0.483 32.188 31.700 0.008 0.000 0.820 15 G N 1.239 110.040 108.800 0.001 0.000 2.284 15 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.247 15 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.247 15 G C 0.585 175.478 174.900 -0.013 0.000 1.012 15 G CA 0.435 45.532 45.100 -0.005 0.000 0.618 15 G HN 0.811 nan 8.290 nan 0.000 0.521 16 S N -0.260 115.432 115.700 -0.013 0.000 2.640 16 S HA 0.755 5.209 4.470 -0.027 0.000 0.262 16 S C 0.305 174.883 174.600 -0.036 0.000 1.232 16 S CA 0.728 58.915 58.200 -0.022 0.000 0.988 16 S CB 1.700 64.890 63.200 -0.017 0.000 1.034 16 S HN 0.975 nan 8.310 nan 0.000 0.569 17 S N -0.684 114.987 115.700 -0.049 0.000 2.566 17 S HA 0.766 5.220 4.470 -0.027 0.000 0.298 17 S C -1.106 173.439 174.600 -0.092 0.000 1.083 17 S CA -0.690 57.466 58.200 -0.074 0.000 0.978 17 S CB 1.620 64.776 63.200 -0.074 0.000 1.073 17 S HN 0.890 nan 8.310 nan 0.000 0.491 18 V N 1.642 121.476 119.914 -0.134 0.000 2.925 18 V HA 0.770 4.874 4.120 -0.027 0.000 0.311 18 V C -1.258 174.718 176.094 -0.198 0.000 1.104 18 V CA -0.135 62.069 62.300 -0.160 0.000 0.954 18 V CB 2.427 34.128 31.823 -0.203 0.000 1.022 18 V HN 0.904 nan 8.190 nan 0.000 0.427 19 T N 5.063 119.517 114.554 -0.166 0.000 2.847 19 T HA 0.588 4.921 4.350 -0.027 0.000 0.291 19 T C -0.902 173.727 174.700 -0.119 0.000 0.998 19 T CA -0.267 61.742 62.100 -0.152 0.000 0.967 19 T CB 1.360 70.173 68.868 -0.092 0.000 0.954 19 T HN 0.566 nan 8.240 nan 0.000 0.441 20 V N 3.612 123.407 119.914 -0.198 0.000 2.483 20 V HA 0.725 4.829 4.120 -0.027 0.000 0.295 20 V C 0.360 176.486 176.094 0.053 0.000 1.035 20 V CA -0.824 61.403 62.300 -0.122 0.000 0.896 20 V CB 1.895 33.556 31.823 -0.270 0.000 0.986 20 V HN 1.008 nan 8.190 nan 0.000 0.447 21 S N 2.561 118.358 115.700 0.163 0.000 2.638 21 S HA 0.686 5.140 4.470 -0.027 0.000 0.298 21 S C -0.631 174.061 174.600 0.153 0.000 1.111 21 S CA -0.716 57.549 58.200 0.108 0.000 1.027 21 S CB 1.790 65.001 63.200 0.018 0.000 1.064 21 S HN 0.922 nan 8.310 nan 0.000 0.525 22 c N 2.386 120.978 118.600 -0.013 0.000 2.571 22 c HA 0.616 5.170 4.570 -0.027 0.000 0.343 22 c C -0.629 173.378 174.090 -0.139 0.000 1.082 22 c CA -0.563 55.730 56.329 -0.061 0.000 1.339 22 c CB -0.244 42.153 42.510 -0.187 0.000 1.893 22 c HN 1.091 nan 8.230 nan 0.000 0.445 23 K N 4.482 124.809 120.400 -0.121 0.000 2.234 23 K HA 0.736 5.040 4.320 -0.027 0.000 0.277 23 K C 0.056 176.587 176.600 -0.115 0.000 1.038 23 K CA -0.057 56.140 56.287 -0.150 0.000 0.888 23 K CB 1.125 33.549 32.500 -0.126 0.000 1.091 23 K HN 0.827 nan 8.250 nan 0.000 0.467 24 A N 2.779 125.522 122.820 -0.128 0.000 2.282 24 A HA 0.664 4.967 4.320 -0.027 0.000 0.319 24 A C -0.939 176.593 177.584 -0.088 0.000 1.121 24 A CA -0.476 51.523 52.037 -0.062 0.000 0.836 24 A CB 0.853 19.897 19.000 0.074 0.000 1.146 24 A HN 0.830 nan 8.150 nan 0.000 0.494 25 S N -0.732 114.931 115.700 -0.063 0.000 2.560 25 S HA 0.607 5.061 4.470 -0.027 0.000 0.283 25 S C -0.201 174.363 174.600 -0.060 0.000 1.141 25 S CA 0.053 58.217 58.200 -0.060 0.000 0.902 25 S CB 0.779 63.942 63.200 -0.061 0.000 1.104 25 S HN 2.658 nan 8.310 nan 0.000 0.454 26 G N 0.423 109.194 108.800 -0.049 0.000 2.580 26 G HA2 0.479 4.422 3.960 -0.027 0.000 0.204 26 G HA3 0.479 4.422 3.960 -0.027 0.000 0.204 26 G C 0.552 175.410 174.900 -0.070 0.000 1.107 26 G CA 0.015 45.081 45.100 -0.058 0.000 0.881 26 G HN 2.401 nan 8.290 nan 0.000 0.497 27 G N -1.286 107.497 108.800 -0.029 0.000 2.343 27 G HA2 0.716 4.660 3.960 -0.027 0.000 0.289 27 G HA3 0.716 4.660 3.960 -0.027 0.000 0.289 27 G C -0.134 174.808 174.900 0.070 0.000 1.295 27 G CA 0.507 45.602 45.100 -0.010 0.000 0.869 27 G HN 2.008 nan 8.290 nan 0.000 0.522 28 S N -0.956 114.830 115.700 0.144 0.000 2.585 28 S HA 0.665 5.119 4.470 -0.027 0.000 0.277 28 S C 0.653 175.432 174.600 0.298 0.000 1.241 28 S CA -0.153 58.172 58.200 0.209 0.000 1.041 28 S CB 1.741 65.072 63.200 0.218 0.000 0.987 28 S HN 1.186 nan 8.310 nan 0.000 0.512 29 F N 2.514 122.512 119.950 0.080 0.000 2.243 29 F HA 0.149 4.660 4.527 -0.028 0.000 0.287 29 F C 2.452 178.288 175.800 0.060 0.000 1.067 29 F CA 1.245 59.283 58.000 0.063 0.000 1.304 29 F CB -0.876 38.138 39.000 0.022 0.000 1.087 29 F HN 0.641 nan 8.300 nan 0.000 0.513 30 S N -0.286 115.417 115.700 0.006 0.000 2.365 30 S HA -0.221 4.233 4.470 -0.027 0.000 0.225 30 S C 1.754 176.227 174.600 -0.212 0.000 1.039 30 S CA 2.031 60.144 58.200 -0.146 0.000 1.033 30 S CB -1.110 62.081 63.200 -0.015 0.000 0.887 30 S HN 0.604 nan 8.310 nan 0.000 0.447 31 T N -1.113 113.301 114.554 -0.233 0.000 3.324 31 T HA 0.244 4.578 4.350 -0.027 0.000 0.250 31 T C -0.446 173.815 174.700 -0.732 0.000 1.059 31 T CA -0.115 61.724 62.100 -0.436 0.000 0.951 31 T CB -0.477 68.093 68.868 -0.495 0.000 1.030 31 T HN 0.186 nan 8.240 nan 0.000 0.576 32 Y N 0.905 121.135 120.300 -0.117 0.000 2.406 32 Y HA 0.630 5.164 4.550 -0.027 0.000 0.340 32 Y C 0.250 176.075 175.900 -0.125 0.000 0.975 32 Y CA -2.015 56.031 58.100 -0.090 0.000 1.056 32 Y CB 1.506 39.933 38.460 -0.055 0.000 1.210 32 Y HN 0.230 nan 8.280 nan 0.000 0.448 33 A N 4.283 127.156 122.820 0.087 0.000 2.520 33 A HA 0.431 4.734 4.320 -0.027 0.000 0.245 33 A C -0.758 176.821 177.584 -0.008 0.000 1.072 33 A CA -0.082 51.976 52.037 0.036 0.000 0.761 33 A CB -0.091 18.965 19.000 0.094 0.000 1.004 33 A HN 0.807 nan 8.150 nan 0.000 0.499 34 L N 3.057 124.228 121.223 -0.087 0.000 2.372 34 L HA 0.557 4.880 4.340 -0.027 0.000 0.274 34 L C -0.286 176.439 176.870 -0.242 0.000 0.988 34 L CA -0.107 54.603 54.840 -0.217 0.000 0.833 34 L CB 1.705 43.626 42.059 -0.230 0.000 1.236 34 L HN 0.718 nan 8.230 nan 0.000 0.410 35 S N 2.797 118.236 115.700 -0.436 0.000 2.704 35 S HA 0.600 5.054 4.470 -0.027 0.000 0.305 35 S C -1.637 172.622 174.600 -0.569 0.000 1.107 35 S CA -0.369 57.627 58.200 -0.340 0.000 0.993 35 S CB 1.353 64.480 63.200 -0.121 0.000 1.110 35 S HN 0.567 nan 8.310 nan 0.000 0.534 36 W N 1.123 122.239 121.300 -0.307 0.000 2.471 36 W HA 0.629 5.273 4.660 -0.027 0.000 0.318 36 W C -1.092 175.298 176.519 -0.216 0.000 1.034 36 W CA -0.501 56.710 57.345 -0.223 0.000 1.224 36 W CB 1.212 30.575 29.460 -0.162 0.000 1.335 36 W HN 0.261 nan 8.180 nan 0.000 0.452 37 V N 4.586 124.605 119.914 0.176 0.000 2.628 37 V HA 0.644 4.747 4.120 -0.027 0.000 0.306 37 V C -0.050 176.209 176.094 0.275 0.000 1.045 37 V CA -1.244 61.208 62.300 0.253 0.000 0.905 37 V CB 1.760 33.828 31.823 0.409 0.000 0.997 37 V HN 0.581 nan 8.190 nan 0.000 0.436 38 R N 3.018 123.588 120.500 0.117 0.000 2.854 38 R HA 0.832 5.155 4.340 -0.027 0.000 0.271 38 R C -1.176 175.147 176.300 0.039 0.000 0.994 38 R CA -0.933 55.104 56.100 -0.106 0.000 0.945 38 R CB 2.310 32.217 30.300 -0.654 0.000 1.194 38 R HN 0.647 nan 8.270 nan 0.000 0.476 39 Q N 1.604 121.406 119.800 0.003 0.000 2.309 39 Q HA 0.469 4.792 4.340 -0.027 0.000 0.254 39 Q C -1.522 174.497 176.000 0.032 0.000 0.938 39 Q CA -0.528 55.324 55.803 0.082 0.000 0.789 39 Q CB 2.255 31.117 28.738 0.205 0.000 1.313 39 Q HN 0.863 nan 8.270 nan 0.000 0.438 40 A N 4.614 127.458 122.820 0.040 0.000 2.332 40 A HA 0.559 4.862 4.320 -0.027 0.000 0.258 40 A C -2.320 175.305 177.584 0.069 0.000 1.087 40 A CA -1.207 50.862 52.037 0.053 0.000 0.802 40 A CB -0.121 18.919 19.000 0.067 0.000 1.042 40 A HN 0.595 nan 8.150 nan 0.000 0.489 41 P HA 0.146 nan 4.420 nan 0.000 0.258 41 P C 0.936 178.281 177.300 0.075 0.000 1.172 41 P CA 2.159 65.306 63.100 0.078 0.000 0.762 41 P CB 0.244 32.000 31.700 0.094 0.000 0.764 42 G N 2.104 110.945 108.800 0.069 0.000 2.187 42 G HA2 -0.259 3.685 3.960 -0.027 0.000 0.261 42 G HA3 -0.259 3.685 3.960 -0.027 0.000 0.261 42 G C 0.359 175.295 174.900 0.059 0.000 1.000 42 G CA -0.080 45.058 45.100 0.062 0.000 0.718 42 G HN 0.480 nan 8.290 nan 0.000 0.519 43 R N -0.355 120.183 120.500 0.064 0.000 3.055 43 R HA 0.780 5.103 4.340 -0.027 0.000 0.231 43 R C 0.889 177.229 176.300 0.066 0.000 1.443 43 R CA -0.174 55.964 56.100 0.063 0.000 1.063 43 R CB -0.356 29.985 30.300 0.068 0.000 1.514 43 R HN 0.403 nan 8.270 nan 0.000 0.510 44 G N 0.001 108.843 108.800 0.071 0.000 2.522 44 G HA2 0.500 4.443 3.960 -0.027 0.000 0.304 44 G HA3 0.500 4.443 3.960 -0.027 0.000 0.304 44 G C -0.312 174.651 174.900 0.105 0.000 1.210 44 G CA -0.783 44.363 45.100 0.077 0.000 0.960 44 G HN 0.218 nan 8.290 nan 0.000 0.497 45 L N -0.084 121.211 121.223 0.121 0.000 2.397 45 L HA 0.371 4.695 4.340 -0.027 0.000 0.271 45 L C 0.445 177.443 176.870 0.213 0.000 1.148 45 L CA -0.017 54.931 54.840 0.179 0.000 0.825 45 L CB 1.029 43.209 42.059 0.203 0.000 1.117 45 L HN 0.538 nan 8.230 nan 0.000 0.456 46 E N 2.130 122.476 120.200 0.244 0.000 2.241 46 E HA 0.140 4.474 4.350 -0.027 0.000 0.263 46 E C -1.641 175.167 176.600 0.347 0.000 0.882 46 E CA -0.776 55.793 56.400 0.281 0.000 0.769 46 E CB 1.257 31.101 29.700 0.239 0.000 1.185 46 E HN 0.479 nan 8.360 nan 0.000 0.415 47 W N 6.766 128.219 121.300 0.256 0.000 2.304 47 W HA 0.183 4.827 4.660 -0.027 0.000 0.313 47 W C 0.180 176.875 176.519 0.293 0.000 1.323 47 W CA 0.008 57.518 57.345 0.276 0.000 1.223 47 W CB 0.720 30.351 29.460 0.285 0.000 1.237 47 W HN 0.713 nan 8.180 nan 0.000 0.535 48 M N 4.500 123.776 119.600 -0.539 0.000 2.691 48 M HA 0.359 4.823 4.480 -0.027 0.000 0.261 48 M C 1.002 176.769 176.300 -0.889 0.000 1.227 48 M CA 1.033 56.008 55.300 -0.540 0.000 1.197 48 M CB 0.215 32.464 32.600 -0.585 0.000 1.294 48 M HN 0.554 nan 8.290 nan 0.000 0.508 49 G N -0.864 107.060 108.800 -1.459 0.000 2.313 49 G HA2 0.481 4.425 3.960 -0.027 0.000 0.296 49 G HA3 0.481 4.425 3.960 -0.027 0.000 0.296 49 G C -1.617 173.099 174.900 -0.307 0.000 1.356 49 G CA -0.354 44.153 45.100 -0.987 0.000 0.833 49 G HN 0.379 nan 8.290 nan 0.000 0.552 50 G N -2.159 106.702 108.800 0.103 0.000 2.645 50 G HA2 0.916 4.860 3.960 -0.027 0.000 0.292 50 G HA3 0.916 4.860 3.960 -0.027 0.000 0.292 50 G C -1.229 173.729 174.900 0.097 0.000 1.415 50 G CA 0.522 45.731 45.100 0.182 0.000 0.785 50 G HN 1.909 nan 8.290 nan 0.000 0.483 51 V N -0.758 119.191 119.914 0.058 0.000 3.680 51 V HA 0.828 4.932 4.120 -0.027 0.000 0.312 51 V C -2.373 173.693 176.094 -0.047 0.000 1.541 51 V CA -0.893 61.410 62.300 0.005 0.000 0.938 51 V CB 1.635 33.480 31.823 0.036 0.000 1.087 51 V HN 0.582 nan 8.190 nan 0.000 0.480 52 P HA 0.283 nan 4.420 nan 0.000 0.330 52 P C 1.169 178.417 177.300 -0.087 0.000 0.964 52 P CA 0.383 63.357 63.100 -0.210 0.000 1.508 52 P CB 0.410 31.761 31.700 -0.583 0.000 1.013 53 L N -0.133 121.028 121.223 -0.104 0.000 2.030 53 L HA -0.157 4.167 4.340 -0.027 0.000 0.222 53 L C 1.164 178.019 176.870 -0.024 0.000 1.082 53 L CA 2.275 57.084 54.840 -0.051 0.000 0.785 53 L CB -1.098 40.917 42.059 -0.073 0.000 0.895 53 L HN -0.075 nan 8.230 nan 0.000 0.439 54 L N -0.700 120.504 121.223 -0.031 0.000 3.289 54 L HA 0.172 4.495 4.340 -0.027 0.000 0.291 54 L C 0.419 177.284 176.870 -0.008 0.000 1.279 54 L CA 0.423 55.255 54.840 -0.014 0.000 1.025 54 L CB -0.133 41.915 42.059 -0.018 0.000 1.413 54 L HN 0.399 nan 8.230 nan 0.000 0.593 55 T N -2.084 112.466 114.554 -0.007 0.000 3.760 55 T HA -0.275 4.058 4.350 -0.027 0.000 0.366 55 T C 0.224 174.916 174.700 -0.013 0.000 0.761 55 T CA 0.589 62.692 62.100 0.006 0.000 1.887 55 T CB -2.667 66.221 68.868 0.034 0.000 1.811 55 T HN 0.275 nan 8.240 nan 0.000 0.749 56 I N 2.624 123.175 120.570 -0.031 0.000 2.389 56 I HA 0.220 4.374 4.170 -0.027 0.000 0.295 56 I C 1.464 177.542 176.117 -0.065 0.000 1.117 56 I CA -0.141 61.134 61.300 -0.041 0.000 1.317 56 I CB 0.231 38.210 38.000 -0.036 0.000 1.431 56 I HN 0.554 nan 8.210 nan 0.000 0.521 57 T N 2.162 116.642 114.554 -0.122 0.000 2.918 57 T HA 0.385 4.719 4.350 -0.027 0.000 0.283 57 T C -0.185 174.344 174.700 -0.285 0.000 1.001 57 T CA -0.884 61.062 62.100 -0.258 0.000 1.041 57 T CB 1.947 70.518 68.868 -0.495 0.000 1.028 57 T HN 0.483 nan 8.240 nan 0.000 0.511 58 N N 0.780 119.306 118.700 -0.289 0.000 2.558 58 N HA 0.302 5.026 4.740 -0.027 0.000 0.285 58 N C -2.194 173.329 175.510 0.022 0.000 1.112 58 N CA -0.649 52.373 53.050 -0.047 0.000 0.857 58 N CB 0.594 39.197 38.487 0.194 0.000 1.376 58 N HN 0.617 nan 8.380 nan 0.000 0.526 59 Y N 1.075 121.493 120.300 0.198 0.000 2.420 59 Y HA 0.696 5.230 4.550 -0.027 0.000 0.334 59 Y C 0.688 176.728 175.900 0.233 0.000 1.094 59 Y CA -1.375 56.805 58.100 0.133 0.000 1.126 59 Y CB 1.544 40.066 38.460 0.104 0.000 1.217 59 Y HN 0.551 nan 8.280 nan 0.000 0.462 60 A N 4.473 127.533 122.820 0.399 0.000 2.409 60 A HA 0.336 4.640 4.320 -0.027 0.000 0.267 60 A C -1.703 176.062 177.584 0.300 0.000 1.127 60 A CA -1.299 51.004 52.037 0.444 0.000 0.795 60 A CB 0.058 19.350 19.000 0.486 0.000 1.061 60 A HN 0.663 nan 8.150 nan 0.000 0.502 61 P HA -0.245 nan 4.420 nan 0.000 0.219 61 P C 1.614 178.923 177.300 0.016 0.000 1.153 61 P CA 1.456 64.625 63.100 0.116 0.000 0.865 61 P CB 0.071 31.826 31.700 0.092 0.000 0.788 62 R N -1.494 118.953 120.500 -0.088 0.000 2.200 62 R HA -0.111 4.213 4.340 -0.027 0.000 0.234 62 R C 1.037 177.035 176.300 -0.504 0.000 1.127 62 R CA 1.272 57.162 56.100 -0.349 0.000 0.989 62 R CB -0.360 29.601 30.300 -0.565 0.000 0.869 62 R HN 0.224 nan 8.270 nan 0.000 0.459 63 F N -0.499 119.458 119.950 0.012 0.000 2.706 63 F HA 0.186 4.696 4.527 -0.029 0.000 0.308 63 F C 0.438 176.175 175.800 -0.105 0.000 1.095 63 F CA -0.604 57.367 58.000 -0.048 0.000 1.244 63 F CB -0.064 38.893 39.000 -0.072 0.000 1.063 63 F HN -0.100 nan 8.300 nan 0.000 0.582 64 Q N 1.303 121.148 119.800 0.075 0.000 2.262 64 Q HA 0.348 4.671 4.340 -0.027 0.000 0.298 64 Q C 1.143 177.129 176.000 -0.024 0.000 1.083 64 Q CA 1.248 57.058 55.803 0.011 0.000 0.962 64 Q CB 0.257 29.042 28.738 0.078 0.000 1.104 64 Q HN 0.583 nan 8.270 nan 0.000 0.376 65 G N 4.422 113.173 108.800 -0.081 0.000 2.284 65 G HA2 -0.250 3.693 3.960 -0.027 0.000 0.216 65 G HA3 -0.250 3.693 3.960 -0.027 0.000 0.216 65 G C 0.938 175.796 174.900 -0.069 0.000 1.009 65 G CA 0.226 45.292 45.100 -0.056 0.000 0.625 65 G HN 0.584 nan 8.290 nan 0.000 0.501 66 R N -0.384 120.078 120.500 -0.064 0.000 2.307 66 R HA 0.479 4.803 4.340 -0.027 0.000 0.200 66 R C 0.708 176.935 176.300 -0.122 0.000 0.893 66 R CA 0.203 56.273 56.100 -0.051 0.000 1.042 66 R CB 0.918 31.239 30.300 0.035 0.000 1.059 66 R HN 0.464 nan 8.270 nan 0.000 0.530 67 I N 1.061 121.496 120.570 -0.225 0.000 2.474 67 I HA 0.261 4.414 4.170 -0.027 0.000 0.294 67 I C -1.163 174.634 176.117 -0.533 0.000 1.005 67 I CA -0.324 60.759 61.300 -0.362 0.000 1.113 67 I CB 2.281 40.050 38.000 -0.385 0.000 1.289 67 I HN -0.122 nan 8.210 nan 0.000 0.436 68 T N 7.840 122.212 114.554 -0.303 0.000 2.937 68 T HA 0.525 4.859 4.350 -0.027 0.000 0.297 68 T C -0.538 174.194 174.700 0.052 0.000 0.991 68 T CA -0.287 61.752 62.100 -0.101 0.000 0.990 68 T CB 1.059 69.892 68.868 -0.058 0.000 0.991 68 T HN 0.294 nan 8.240 nan 0.000 0.440 69 I N 3.871 124.624 120.570 0.306 0.000 2.389 69 I HA 0.475 4.628 4.170 -0.027 0.000 0.288 69 I C 0.707 176.972 176.117 0.246 0.000 0.999 69 I CA -0.665 60.793 61.300 0.262 0.000 1.129 69 I CB 1.869 40.074 38.000 0.340 0.000 1.288 69 I HN 0.678 nan 8.210 nan 0.000 0.444 70 T N 2.475 117.189 114.554 0.267 0.000 2.927 70 T HA 0.920 5.254 4.350 -0.027 0.000 0.286 70 T C -0.591 174.320 174.700 0.351 0.000 1.040 70 T CA -0.987 61.271 62.100 0.263 0.000 1.010 70 T CB 2.406 71.400 68.868 0.211 0.000 1.177 70 T HN 0.713 nan 8.240 nan 0.000 0.546 71 A N 1.000 124.014 122.820 0.323 0.000 2.480 71 A HA 0.582 4.886 4.320 -0.027 0.000 0.289 71 A C -1.575 176.235 177.584 0.376 0.000 1.044 71 A CA -0.767 51.501 52.037 0.385 0.000 0.761 71 A CB 1.478 20.638 19.000 0.267 0.000 1.289 71 A HN 0.889 nan 8.150 nan 0.000 0.401 72 D N 1.861 122.495 120.400 0.390 0.000 2.443 72 D HA 0.370 4.994 4.640 -0.027 0.000 0.221 72 D C 1.116 177.534 176.300 0.197 0.000 1.097 72 D CA -0.421 53.733 54.000 0.257 0.000 0.865 72 D CB 0.736 41.669 40.800 0.220 0.000 1.034 72 D HN 0.458 nan 8.370 nan 0.000 0.511 73 R N 1.557 122.221 120.500 0.273 0.000 2.159 73 R HA -0.114 4.210 4.340 -0.027 0.000 0.237 73 R C 1.984 178.319 176.300 0.059 0.000 1.131 73 R CA 1.371 57.634 56.100 0.272 0.000 0.982 73 R CB -0.137 30.313 30.300 0.250 0.000 0.868 73 R HN 0.516 nan 8.270 nan 0.000 0.453 74 S N -0.173 115.548 115.700 0.034 0.000 2.423 74 S HA -0.096 4.357 4.470 -0.027 0.000 0.231 74 S C 1.761 176.326 174.600 -0.059 0.000 1.014 74 S CA 1.330 59.529 58.200 -0.002 0.000 0.965 74 S CB -0.051 63.158 63.200 0.016 0.000 0.785 74 S HN 0.411 nan 8.310 nan 0.000 0.495 75 T N -2.932 111.554 114.554 -0.113 0.000 3.145 75 T HA 0.398 4.731 4.350 -0.027 0.000 0.281 75 T C 0.367 174.852 174.700 -0.359 0.000 1.003 75 T CA 0.225 62.228 62.100 -0.162 0.000 0.901 75 T CB -0.262 68.560 68.868 -0.077 0.000 1.112 75 T HN 0.205 nan 8.240 nan 0.000 0.535 76 S N 1.191 116.488 115.700 -0.671 0.000 3.549 76 S HA -0.136 4.318 4.470 -0.027 0.000 0.366 76 S C 0.107 174.001 174.600 -1.177 0.000 1.012 76 S CA 0.926 58.232 58.200 -1.491 0.000 1.141 76 S CB -1.912 60.832 63.200 -0.760 0.000 0.910 76 S HN 0.841 nan 8.310 nan 0.000 0.471 77 T N 1.398 115.495 114.554 -0.761 0.000 2.841 77 T HA 0.707 5.041 4.350 -0.027 0.000 0.285 77 T C 0.025 174.624 174.700 -0.167 0.000 0.991 77 T CA 0.064 61.931 62.100 -0.390 0.000 0.966 77 T CB 1.855 70.514 68.868 -0.348 0.000 0.962 77 T HN 0.516 nan 8.240 nan 0.000 0.438 78 A N 3.034 125.793 122.820 -0.101 0.000 2.320 78 A HA 0.889 5.192 4.320 -0.027 0.000 0.334 78 A C -1.496 176.037 177.584 -0.086 0.000 1.147 78 A CA -0.648 51.446 52.037 0.095 0.000 0.820 78 A CB 0.740 19.863 19.000 0.206 0.000 1.218 78 A HN 0.814 nan 8.150 nan 0.000 0.482 79 Y N -0.287 120.231 120.300 0.363 0.000 2.570 79 Y HA 0.643 5.176 4.550 -0.028 0.000 0.345 79 Y C -0.512 175.416 175.900 0.047 0.000 1.014 79 Y CA -0.898 57.343 58.100 0.236 0.000 1.063 79 Y CB 2.229 40.738 38.460 0.082 0.000 1.272 79 Y HN 0.604 nan 8.280 nan 0.000 0.477 80 L N 2.238 123.315 121.223 -0.244 0.000 2.406 80 L HA 0.539 4.862 4.340 -0.027 0.000 0.272 80 L C -0.965 175.640 176.870 -0.441 0.000 0.980 80 L CA -0.428 53.988 54.840 -0.707 0.000 0.831 80 L CB 1.649 42.594 42.059 -1.856 0.000 1.253 80 L HN 0.761 nan 8.230 nan 0.000 0.406 81 E N 5.137 125.156 120.200 -0.302 0.000 2.227 81 E HA 0.798 5.132 4.350 -0.027 0.000 0.268 81 E C -1.834 174.612 176.600 -0.257 0.000 0.907 81 E CA -0.656 55.600 56.400 -0.239 0.000 0.786 81 E CB 1.576 31.184 29.700 -0.152 0.000 1.191 81 E HN 0.742 nan 8.360 nan 0.000 0.411 82 L N 2.530 123.751 121.223 -0.005 0.000 2.653 82 L HA 0.551 4.875 4.340 -0.027 0.000 0.257 82 L C -1.162 175.725 176.870 0.028 0.000 0.969 82 L CA -0.796 54.051 54.840 0.011 0.000 0.869 82 L CB 2.421 44.478 42.059 -0.003 0.000 1.439 82 L HN 0.601 nan 8.230 nan 0.000 0.414 83 R N 1.140 121.669 120.500 0.049 0.000 2.740 83 R HA 0.432 4.755 4.340 -0.027 0.000 0.273 83 R C -2.270 174.071 176.300 0.068 0.000 0.998 83 R CA -1.595 54.535 56.100 0.050 0.000 0.900 83 R CB 1.342 31.672 30.300 0.050 0.000 1.223 83 R HN 0.158 nan 8.270 nan 0.000 0.466 84 P HA -0.270 nan 4.420 nan 0.000 0.217 84 P C 0.672 178.027 177.300 0.091 0.000 1.148 84 P CA 1.280 64.425 63.100 0.075 0.000 0.834 84 P CB 0.299 32.030 31.700 0.052 0.000 0.783 85 E N -0.556 119.694 120.200 0.084 0.000 2.333 85 E HA -0.177 4.157 4.350 -0.027 0.000 0.198 85 E C 0.742 177.418 176.600 0.128 0.000 1.007 85 E CA 0.729 57.185 56.400 0.094 0.000 0.845 85 E CB -0.316 29.431 29.700 0.079 0.000 0.766 85 E HN 0.216 nan 8.360 nan 0.000 0.507 86 D N 0.285 120.772 120.400 0.146 0.000 2.340 86 D HA -0.009 4.615 4.640 -0.027 0.000 0.220 86 D C -0.192 176.253 176.300 0.242 0.000 1.039 86 D CA 0.307 54.432 54.000 0.208 0.000 0.866 86 D CB 0.292 41.206 40.800 0.191 0.000 0.913 86 D HN -0.008 nan 8.370 nan 0.000 0.523 87 T N 1.520 116.182 114.554 0.180 0.000 2.817 87 T HA 0.421 4.755 4.350 -0.027 0.000 0.295 87 T C 0.180 174.984 174.700 0.173 0.000 0.958 87 T CA 0.102 62.313 62.100 0.185 0.000 1.157 87 T CB 0.666 69.633 68.868 0.165 0.000 0.898 87 T HN 0.160 nan 8.240 nan 0.000 0.536 88 A N 3.318 126.267 122.820 0.216 0.000 2.522 88 A HA 0.572 4.876 4.320 -0.027 0.000 0.291 88 A C -1.177 176.476 177.584 0.115 0.000 1.039 88 A CA -0.773 51.316 52.037 0.086 0.000 0.643 88 A CB 0.748 19.679 19.000 -0.116 0.000 1.310 88 A HN 0.536 nan 8.150 nan 0.000 0.436 89 V N 1.336 121.238 119.914 -0.021 0.000 2.432 89 V HA 0.425 4.529 4.120 -0.027 0.000 0.275 89 V C -1.126 174.862 176.094 -0.177 0.000 1.043 89 V CA 0.059 62.315 62.300 -0.072 0.000 0.925 89 V CB 0.517 32.227 31.823 -0.189 0.000 0.985 89 V HN 0.632 nan 8.190 nan 0.000 0.466 90 Y N 4.805 125.026 120.300 -0.132 0.000 2.328 90 Y HA 0.583 5.115 4.550 -0.029 0.000 0.337 90 Y C -0.258 175.676 175.900 0.056 0.000 1.008 90 Y CA -0.758 57.363 58.100 0.035 0.000 1.129 90 Y CB 1.064 39.555 38.460 0.053 0.000 1.185 90 Y HN 0.523 nan 8.280 nan 0.000 0.476 91 Y N 1.628 122.155 120.300 0.379 0.000 2.468 91 Y HA 0.565 5.099 4.550 -0.027 0.000 0.342 91 Y C 0.051 175.958 175.900 0.011 0.000 1.021 91 Y CA -1.289 56.974 58.100 0.272 0.000 1.079 91 Y CB 1.378 40.078 38.460 0.401 0.000 1.226 91 Y HN 0.662 nan 8.280 nan 0.000 0.460 92 c N 0.738 119.218 118.600 -0.198 0.000 2.376 92 c HA 1.007 5.561 4.570 -0.027 0.000 0.335 92 c C -0.093 173.620 174.090 -0.628 0.000 1.229 92 c CA -0.881 54.927 56.329 -0.867 0.000 1.867 92 c CB 0.143 41.847 42.510 -1.344 0.000 2.319 92 c HN 0.983 nan 8.230 nan 0.000 0.515 93 A N 3.102 125.387 122.820 -0.893 0.000 2.455 93 A HA 0.854 5.158 4.320 -0.027 0.000 0.300 93 A C -0.719 176.390 177.584 -0.792 0.000 1.040 93 A CA -0.533 50.870 52.037 -1.058 0.000 0.697 93 A CB 1.283 19.072 19.000 -2.020 0.000 1.265 93 A HN 0.984 nan 8.150 nan 0.000 0.407 94 R N 1.525 121.765 120.500 -0.434 0.000 2.589 94 R HA 0.365 4.689 4.340 -0.027 0.000 0.293 94 R C -0.139 176.147 176.300 -0.023 0.000 0.963 94 R CA -0.354 55.640 56.100 -0.178 0.000 0.905 94 R CB 1.210 31.485 30.300 -0.041 0.000 1.144 94 R HN 1.000 nan 8.270 nan 0.000 0.459 95 E N 1.878 122.131 120.200 0.089 0.000 2.418 95 E HA 0.188 4.522 4.350 -0.027 0.000 0.261 95 E C 0.073 176.698 176.600 0.042 0.000 1.070 95 E CA -0.489 55.994 56.400 0.139 0.000 0.931 95 E CB 0.596 30.401 29.700 0.173 0.000 0.954 95 E HN 0.659 nan 8.360 nan 0.000 0.439 96 G N 0.878 109.658 108.800 -0.035 0.000 2.563 96 G HA2 0.448 4.392 3.960 -0.027 0.000 0.283 96 G HA3 0.448 4.392 3.960 -0.027 0.000 0.283 96 G C -0.545 174.338 174.900 -0.029 0.000 1.309 96 G CA -0.101 44.948 45.100 -0.085 0.000 1.022 96 G HN 0.708 nan 8.290 nan 0.000 0.501 97 T N -3.255 111.287 114.554 -0.021 0.000 2.893 97 T HA 0.554 4.887 4.350 -0.027 0.000 0.291 97 T C 0.045 174.753 174.700 0.014 0.000 1.028 97 T CA -0.559 61.539 62.100 -0.004 0.000 0.995 97 T CB 1.454 70.290 68.868 -0.053 0.000 1.051 97 T HN 0.433 nan 8.240 nan 0.000 0.470 98 T N 1.826 116.398 114.554 0.030 0.000 2.939 98 T HA 0.358 4.692 4.350 -0.027 0.000 0.319 98 T C 1.599 176.309 174.700 0.017 0.000 1.082 98 T CA 1.234 63.347 62.100 0.021 0.000 1.133 98 T CB -0.332 68.552 68.868 0.027 0.000 1.019 98 T HN 1.564 nan 8.240 nan 0.000 0.548 99 G N 2.623 111.429 108.800 0.011 0.000 2.439 99 G HA2 -0.285 3.658 3.960 -0.027 0.000 0.305 99 G HA3 -0.285 3.658 3.960 -0.027 0.000 0.305 99 G C 0.257 175.164 174.900 0.011 0.000 0.966 99 G CA -0.021 45.085 45.100 0.009 0.000 0.890 99 G HN 0.806 nan 8.290 nan 0.000 0.513 100 F N -0.646 119.275 119.950 -0.048 0.000 2.440 100 F HA 0.167 4.677 4.527 -0.027 0.000 0.379 100 F C 1.723 177.510 175.800 -0.022 0.000 1.061 100 F CA -0.141 57.770 58.000 -0.148 0.000 1.026 100 F CB 0.158 38.955 39.000 -0.339 0.000 0.967 100 F HN 0.225 nan 8.300 nan 0.000 0.547 101 A N 3.300 126.099 122.820 -0.035 0.000 2.063 101 A HA 0.069 4.372 4.320 -0.027 0.000 0.211 101 A C 0.450 177.872 177.584 -0.269 0.000 1.177 101 A CA 0.239 52.152 52.037 -0.208 0.000 0.759 101 A CB 0.084 18.777 19.000 -0.511 0.000 0.857 101 A HN 0.633 nan 8.150 nan 0.000 0.468 102 H N -1.912 117.202 119.070 0.073 0.000 2.466 102 H HA 0.440 4.979 4.556 -0.028 0.000 0.338 102 H C -1.663 173.623 175.328 -0.070 0.000 1.091 102 H CA -0.754 55.333 56.048 0.065 0.000 1.207 102 H CB 0.668 30.410 29.762 -0.033 0.000 1.466 102 H HN 0.417 nan 8.280 nan 0.000 0.493 103 W N 0.759 122.094 121.300 0.058 0.000 2.915 103 W HA 0.497 5.140 4.660 -0.028 0.000 0.337 103 W C 0.669 177.215 176.519 0.046 0.000 1.102 103 W CA -0.797 56.552 57.345 0.008 0.000 1.224 103 W CB 1.390 30.823 29.460 -0.044 0.000 1.416 103 W HN 0.735 nan 8.180 nan 0.000 0.503 104 G N 1.243 110.198 108.800 0.259 0.000 2.611 104 G HA2 0.208 4.152 3.960 -0.027 0.000 0.273 104 G HA3 0.208 4.152 3.960 -0.027 0.000 0.273 104 G C 0.729 175.814 174.900 0.308 0.000 1.305 104 G CA -0.294 44.925 45.100 0.197 0.000 1.010 104 G HN 0.533 nan 8.290 nan 0.000 0.509 105 Q N -0.481 119.440 119.800 0.202 0.000 2.378 105 Q HA 0.235 4.558 4.340 -0.027 0.000 0.205 105 Q C 0.866 176.969 176.000 0.172 0.000 0.954 105 Q CA 1.054 56.972 55.803 0.191 0.000 0.901 105 Q CB -0.239 28.559 28.738 0.101 0.000 0.981 105 Q HN 1.816 nan 8.270 nan 0.000 0.483 106 G N 0.087 108.940 108.800 0.089 0.000 2.675 106 G HA2 -0.114 3.830 3.960 -0.027 0.000 0.686 106 G HA3 -0.114 3.830 3.960 -0.027 0.000 0.686 106 G C -0.965 173.873 174.900 -0.104 0.000 1.215 106 G CA -0.287 44.657 45.100 -0.260 0.000 0.777 106 G HN 0.173 nan 8.290 nan 0.000 0.638 107 T N 1.727 116.233 114.554 -0.079 0.000 2.906 107 T HA 0.479 4.812 4.350 -0.027 0.000 0.302 107 T C -0.013 174.703 174.700 0.026 0.000 1.002 107 T CA -0.431 61.673 62.100 0.006 0.000 0.988 107 T CB 1.416 70.322 68.868 0.063 0.000 0.972 107 T HN 1.166 nan 8.240 nan 0.000 0.447 108 L N 5.802 127.025 121.223 -0.000 0.000 2.369 108 L HA 0.516 4.840 4.340 -0.027 0.000 0.279 108 L C -0.730 176.161 176.870 0.034 0.000 1.108 108 L CA 0.173 55.028 54.840 0.025 0.000 0.852 108 L CB 0.243 42.295 42.059 -0.012 0.000 1.169 108 L HN 0.401 nan 8.230 nan 0.000 0.452 109 V N 4.966 124.937 119.914 0.095 0.000 2.357 109 V HA 0.441 4.545 4.120 -0.027 0.000 0.284 109 V C 0.181 176.327 176.094 0.086 0.000 1.018 109 V CA -0.446 61.872 62.300 0.031 0.000 0.841 109 V CB 1.592 33.352 31.823 -0.106 0.000 0.991 109 V HN 0.863 nan 8.190 nan 0.000 0.437 110 T N 4.712 119.302 114.554 0.061 0.000 2.795 110 T HA 0.553 4.886 4.350 -0.027 0.000 0.282 110 T C -0.302 174.481 174.700 0.139 0.000 0.980 110 T CA -0.376 61.791 62.100 0.112 0.000 1.012 110 T CB 1.609 70.522 68.868 0.075 0.000 0.936 110 T HN 0.320 nan 8.240 nan 0.000 0.457 111 V N 3.202 123.212 119.914 0.160 0.000 2.325 111 V HA 0.712 4.816 4.120 -0.027 0.000 0.280 111 V C -0.053 176.131 176.094 0.151 0.000 1.016 111 V CA -0.431 61.949 62.300 0.133 0.000 0.818 111 V CB 0.958 32.838 31.823 0.096 0.000 1.019 111 V HN 0.956 nan 8.190 nan 0.000 0.434 112 S N 2.955 118.754 115.700 0.166 0.000 2.596 112 S HA 0.491 4.944 4.470 -0.027 0.000 0.270 112 S C 0.601 175.195 174.600 -0.010 0.000 1.155 112 S CA -0.024 58.228 58.200 0.087 0.000 0.827 112 S CB 2.380 65.677 63.200 0.162 0.000 1.130 112 S HN 0.437 nan 8.310 nan 0.000 0.467 113 S N 1.046 116.681 115.700 -0.109 0.000 2.503 113 S HA 0.398 4.852 4.470 -0.027 0.000 0.217 113 S C 0.947 175.406 174.600 -0.234 0.000 0.999 113 S CA 0.305 58.431 58.200 -0.123 0.000 0.914 113 S CB -0.165 62.977 63.200 -0.097 0.000 0.782 113 S HN 1.009 nan 8.310 nan 0.000 0.520 114 A N 1.866 124.407 122.820 -0.465 0.000 2.492 114 A HA 0.425 4.728 4.320 -0.027 0.000 0.236 114 A C 0.444 177.662 177.584 -0.609 0.000 1.078 114 A CA 0.070 51.689 52.037 -0.696 0.000 0.773 114 A CB 0.143 18.390 19.000 -1.254 0.000 1.023 114 A HN 0.293 nan 8.150 nan 0.000 0.504 115 S N -0.144 115.355 115.700 -0.334 0.000 2.608 115 S HA 0.462 4.916 4.470 -0.027 0.000 0.291 115 S C 0.203 174.891 174.600 0.147 0.000 1.146 115 S CA -0.491 57.675 58.200 -0.057 0.000 1.043 115 S CB 1.303 64.493 63.200 -0.018 0.000 1.037 115 S HN 0.764 nan 8.310 nan 0.000 0.520 116 T N 3.316 118.051 114.554 0.301 0.000 2.866 116 T HA 0.118 4.452 4.350 -0.027 0.000 0.293 116 T C 0.020 174.892 174.700 0.287 0.000 1.005 116 T CA 0.644 62.979 62.100 0.393 0.000 1.162 116 T CB -0.238 68.783 68.868 0.254 0.000 0.968 116 T HN 0.463 nan 8.240 nan 0.000 0.530 117 K N 2.000 122.608 120.400 0.347 0.000 2.535 117 K HA 0.534 4.838 4.320 -0.027 0.000 0.251 117 K C -0.015 176.703 176.600 0.197 0.000 0.942 117 K CA -0.749 55.672 56.287 0.224 0.000 0.798 117 K CB 1.637 34.234 32.500 0.162 0.000 1.267 117 K HN 0.705 nan 8.250 nan 0.000 0.434 118 G N 3.666 112.551 108.800 0.142 0.000 2.476 118 G HA2 0.368 4.312 3.960 -0.027 0.000 0.269 118 G HA3 0.368 4.312 3.960 -0.027 0.000 0.269 118 G C -2.410 172.481 174.900 -0.015 0.000 1.195 118 G CA -1.031 44.105 45.100 0.059 0.000 0.843 118 G HN 0.439 nan 8.290 nan 0.000 0.545 119 P HA 0.254 nan 4.420 nan 0.000 0.276 119 P C -0.373 176.859 177.300 -0.113 0.000 1.252 119 P CA -0.391 62.686 63.100 -0.039 0.000 0.802 119 P CB 1.453 33.103 31.700 -0.084 0.000 1.035 120 S N -0.207 115.392 115.700 -0.167 0.000 2.541 120 S HA 0.421 4.875 4.470 -0.027 0.000 0.283 120 S C -0.213 174.031 174.600 -0.594 0.000 1.196 120 S CA -0.583 57.377 58.200 -0.400 0.000 1.062 120 S CB 0.793 63.711 63.200 -0.469 0.000 1.009 120 S HN 0.203 nan 8.310 nan 0.000 0.502 121 V N 4.078 123.606 119.914 -0.643 0.000 2.409 121 V HA 0.527 4.630 4.120 -0.027 0.000 0.291 121 V C -1.231 174.561 176.094 -0.503 0.000 1.020 121 V CA -0.596 61.425 62.300 -0.465 0.000 0.848 121 V CB 0.572 32.249 31.823 -0.243 0.000 0.990 121 V HN 0.719 nan 8.190 nan 0.000 0.430 122 F N 6.110 126.077 119.950 0.028 0.000 2.508 122 F HA 0.655 5.155 4.527 -0.045 0.000 0.325 122 F C -2.112 173.719 175.800 0.051 0.000 1.090 122 F CA -2.937 55.085 58.000 0.036 0.000 0.945 122 F CB 1.981 41.005 39.000 0.039 0.000 1.156 122 F HN 0.275 nan 8.300 nan 0.000 0.463 123 P HA 0.249 nan 4.420 nan 0.000 0.278 123 P C -0.873 176.530 177.300 0.172 0.000 1.238 123 P CA -0.217 62.994 63.100 0.186 0.000 0.794 123 P CB 1.582 33.374 31.700 0.153 0.000 0.955 124 L N 2.133 123.457 121.223 0.169 0.000 2.371 124 L HA 0.388 4.712 4.340 -0.027 0.000 0.262 124 L C 0.787 177.721 176.870 0.107 0.000 1.054 124 L CA -0.864 54.053 54.840 0.129 0.000 0.924 124 L CB 0.649 42.792 42.059 0.140 0.000 1.295 124 L HN 0.389 nan 8.230 nan 0.000 0.441 125 A N 5.072 127.944 122.820 0.087 0.000 2.524 125 A HA 0.356 4.660 4.320 -0.027 0.000 0.250 125 A C -1.945 175.667 177.584 0.046 0.000 1.078 125 A CA -0.836 51.245 52.037 0.072 0.000 0.761 125 A CB -0.517 18.521 19.000 0.064 0.000 1.012 125 A HN 0.406 nan 8.150 nan 0.000 0.500 126 P HA 0.003 nan 4.420 nan 0.000 0.264 126 P C 0.209 177.518 177.300 0.015 0.000 1.183 126 P CA 0.159 63.264 63.100 0.009 0.000 0.763 126 P CB 0.604 32.303 31.700 -0.003 0.000 0.807 127 S N 2.167 117.871 115.700 0.007 0.000 2.560 127 S HA 0.035 4.489 4.470 -0.027 0.000 0.284 127 S C 1.360 175.966 174.600 0.011 0.000 1.327 127 S CA -0.215 57.990 58.200 0.009 0.000 1.055 127 S CB -0.137 63.065 63.200 0.003 0.000 0.868 127 S HN 0.414 nan 8.310 nan 0.000 0.506 128 S N 3.631 119.338 115.700 0.012 0.000 2.528 128 S HA 0.074 4.528 4.470 -0.027 0.000 0.219 128 S C 1.542 176.147 174.600 0.010 0.000 0.985 128 S CA -0.008 58.200 58.200 0.013 0.000 0.914 128 S CB 0.024 63.233 63.200 0.014 0.000 0.776 128 S HN 0.645 nan 8.310 nan 0.000 0.526 129 K N 1.335 121.739 120.400 0.007 0.000 2.439 129 K HA 0.183 4.486 4.320 -0.027 0.000 0.197 129 K C 0.956 177.559 176.600 0.004 0.000 1.041 129 K CA 0.262 56.552 56.287 0.005 0.000 0.970 129 K CB -0.032 32.470 32.500 0.003 0.000 0.773 129 K HN 0.268 nan 8.250 nan 0.000 0.479 134 S N 0.445 116.151 115.700 0.010 0.000 2.566 134 S HA 0.630 5.083 4.470 -0.027 0.000 0.273 134 S C -0.278 174.326 174.600 0.006 0.000 1.157 134 S CA -0.095 58.111 58.200 0.010 0.000 0.938 134 S CB 1.975 65.181 63.200 0.010 0.000 1.087 134 S HN 1.194 nan 8.310 nan 0.000 0.474 135 G N 1.526 110.330 108.800 0.006 0.000 3.383 135 G HA2 0.468 4.412 3.960 -0.027 0.000 0.685 135 G HA3 0.468 4.412 3.960 -0.027 0.000 0.685 135 G C 0.364 175.265 174.900 0.001 0.000 1.104 135 G CA -0.136 44.966 45.100 0.003 0.000 0.957 135 G HN 1.927 nan 8.290 nan 0.000 0.461 136 G N 0.639 109.439 108.800 0.000 0.000 2.482 136 G HA2 0.402 4.346 3.960 -0.027 0.000 0.214 136 G HA3 0.402 4.346 3.960 -0.027 0.000 0.214 136 G C 0.117 175.013 174.900 -0.007 0.000 1.271 136 G CA 0.384 45.482 45.100 -0.003 0.000 0.944 136 G HN 1.983 nan 8.290 nan 0.000 0.568 137 T N 0.566 115.113 114.554 -0.012 0.000 2.945 137 T HA 0.811 5.144 4.350 -0.027 0.000 0.286 137 T C 0.391 175.074 174.700 -0.029 0.000 1.025 137 T CA 0.596 62.683 62.100 -0.023 0.000 1.039 137 T CB 1.641 70.493 68.868 -0.026 0.000 1.068 137 T HN 1.910 nan 8.240 nan 0.000 0.497 138 A N 0.999 123.789 122.820 -0.048 0.000 2.401 138 A HA 0.893 5.197 4.320 -0.027 0.000 0.310 138 A C -0.728 176.798 177.584 -0.097 0.000 1.075 138 A CA -0.902 51.100 52.037 -0.057 0.000 0.746 138 A CB 1.271 20.241 19.000 -0.051 0.000 1.277 138 A HN 1.085 nan 8.150 nan 0.000 0.425 139 A N 1.141 123.912 122.820 -0.083 0.000 2.355 139 A HA 0.803 5.107 4.320 -0.027 0.000 0.317 139 A C -0.768 176.755 177.584 -0.100 0.000 1.094 139 A CA -0.444 51.531 52.037 -0.104 0.000 0.764 139 A CB 0.726 19.697 19.000 -0.048 0.000 1.230 139 A HN 2.017 nan 8.150 nan 0.000 0.448 140 L N -0.277 120.851 121.223 -0.159 0.000 2.403 140 L HA 1.102 5.425 4.340 -0.027 0.000 0.253 140 L C 0.047 176.889 176.870 -0.046 0.000 1.045 140 L CA -0.041 54.747 54.840 -0.087 0.000 0.845 140 L CB 1.445 43.433 42.059 -0.120 0.000 1.447 140 L HN 1.302 nan 8.230 nan 0.000 0.411 141 G N -1.389 107.507 108.800 0.160 0.000 2.570 141 G HA2 0.582 4.525 3.960 -0.027 0.000 0.310 141 G HA3 0.582 4.525 3.960 -0.027 0.000 0.310 141 G C -2.002 173.160 174.900 0.438 0.000 1.266 141 G CA -0.315 45.014 45.100 0.382 0.000 0.825 141 G HN 0.819 nan 8.290 nan 0.000 0.483 142 c N -0.510 118.324 118.600 0.391 0.000 2.686 142 c HA 0.678 5.232 4.570 -0.027 0.000 0.318 142 c C -0.737 173.469 174.090 0.194 0.000 1.160 142 c CA -0.571 55.887 56.329 0.215 0.000 1.396 142 c CB 0.797 43.335 42.510 0.048 0.000 1.924 142 c HN 0.792 nan 8.230 nan 0.000 0.471 143 L N 4.659 125.995 121.223 0.187 0.000 2.265 143 L HA 0.696 5.020 4.340 -0.027 0.000 0.289 143 L C -0.589 176.369 176.870 0.147 0.000 1.033 143 L CA 0.180 55.143 54.840 0.204 0.000 0.814 143 L CB 1.094 43.318 42.059 0.275 0.000 1.203 143 L HN 0.510 nan 8.230 nan 0.000 0.423 144 V N 5.883 125.871 119.914 0.125 0.000 2.294 144 V HA 0.444 4.547 4.120 -0.027 0.000 0.272 144 V C 0.098 176.302 176.094 0.184 0.000 1.027 144 V CA -0.617 61.722 62.300 0.064 0.000 0.823 144 V CB 0.662 32.489 31.823 0.007 0.000 1.030 144 V HN 0.779 nan 8.190 nan 0.000 0.457 145 K N 2.907 123.400 120.400 0.155 0.000 2.267 145 K HA 0.460 4.764 4.320 -0.027 0.000 0.246 145 K C -0.692 176.024 176.600 0.193 0.000 0.954 145 K CA -0.564 55.854 56.287 0.218 0.000 0.824 145 K CB 1.201 33.869 32.500 0.280 0.000 1.167 145 K HN 0.613 nan 8.250 nan 0.000 0.431 146 D N 2.253 122.745 120.400 0.154 0.000 2.956 146 D HA -0.225 4.398 4.640 -0.027 0.000 0.240 146 D C -1.206 175.172 176.300 0.130 0.000 1.141 146 D CA 1.276 55.330 54.000 0.090 0.000 0.820 146 D CB -1.358 39.494 40.800 0.086 0.000 0.988 146 D HN 0.501 nan 8.370 nan 0.000 0.417 147 Y N -1.254 119.078 120.300 0.054 0.000 2.602 147 Y HA 0.822 5.362 4.550 -0.016 0.000 0.342 147 Y C -1.022 175.012 175.900 0.224 0.000 1.029 147 Y CA -1.835 56.250 58.100 -0.024 0.000 1.080 147 Y CB 1.681 39.946 38.460 -0.324 0.000 1.284 147 Y HN -0.007 nan 8.280 nan 0.000 0.485 148 F N 3.192 123.246 119.950 0.173 0.000 2.669 148 F HA 0.631 5.148 4.527 -0.017 0.000 0.315 148 F C -3.162 172.885 175.800 0.413 0.000 1.109 148 F CA -1.852 56.317 58.000 0.283 0.000 1.028 148 F CB 2.179 41.258 39.000 0.130 0.000 1.287 148 F HN 0.471 nan 8.300 nan 0.000 0.452 149 P HA 0.266 nan 4.420 nan 0.000 0.321 149 P C -0.943 176.329 177.300 -0.048 0.000 1.304 149 P CA -0.206 62.407 63.100 -0.812 0.000 0.759 149 P CB 1.209 32.263 31.700 -1.078 0.000 1.385 150 E N 0.200 120.230 120.200 -0.284 0.000 2.374 150 E HA 0.265 4.599 4.350 -0.027 0.000 0.260 150 E C -1.752 174.800 176.600 -0.080 0.000 1.101 150 E CA -1.028 55.261 56.400 -0.184 0.000 0.907 150 E CB -0.002 29.445 29.700 -0.422 0.000 1.014 150 E HN 0.417 nan 8.360 nan 0.000 0.427 151 P HA 0.416 nan 4.420 nan 0.000 0.293 151 P C -1.133 176.202 177.300 0.058 0.000 1.305 151 P CA -0.619 62.486 63.100 0.010 0.000 0.874 151 P CB 1.769 33.447 31.700 -0.036 0.000 1.288 152 V N -0.579 119.315 119.914 -0.034 0.000 2.925 152 V HA 0.638 4.742 4.120 -0.027 0.000 0.311 152 V C -0.798 175.229 176.094 -0.110 0.000 1.104 152 V CA -0.354 61.862 62.300 -0.141 0.000 0.954 152 V CB 2.171 33.651 31.823 -0.570 0.000 1.022 152 V HN 0.967 nan 8.190 nan 0.000 0.427 153 T N 2.871 117.364 114.554 -0.102 0.000 2.887 153 T HA 0.880 5.214 4.350 -0.027 0.000 0.288 153 T C -0.865 173.777 174.700 -0.097 0.000 1.021 153 T CA -0.541 61.513 62.100 -0.076 0.000 1.000 153 T CB 1.700 70.533 68.868 -0.058 0.000 1.034 153 T HN 0.660 nan 8.240 nan 0.000 0.467 163 S N -0.405 115.314 115.700 0.032 0.000 3.521 163 S HA -0.166 4.288 4.470 -0.027 0.000 0.328 163 S C 1.265 175.880 174.600 0.026 0.000 1.165 163 S CA 1.833 60.040 58.200 0.010 0.000 0.941 163 S CB -1.360 61.843 63.200 0.004 0.000 0.951 163 S HN 1.186 nan 8.310 nan 0.000 0.539 164 G N -0.618 108.216 108.800 0.056 0.000 2.175 164 G HA2 -0.108 3.836 3.960 -0.027 0.000 0.244 164 G HA3 -0.108 3.836 3.960 -0.027 0.000 0.244 164 G C 0.831 175.770 174.900 0.065 0.000 0.982 164 G CA 0.903 46.039 45.100 0.060 0.000 0.641 164 G HN 1.631 nan 8.290 nan 0.000 0.527 165 A N -0.816 122.046 122.820 0.070 0.000 1.968 165 A HA 0.548 4.851 4.320 -0.027 0.000 0.217 165 A C 1.264 178.892 177.584 0.073 0.000 1.169 165 A CA 1.676 53.748 52.037 0.058 0.000 0.638 165 A CB 0.026 19.054 19.000 0.047 0.000 0.812 165 A HN 1.354 nan 8.150 nan 0.000 0.446 166 L N 0.969 122.265 121.223 0.122 0.000 2.265 166 L HA 0.479 4.803 4.340 -0.027 0.000 0.289 166 L C 0.845 177.774 176.870 0.098 0.000 1.033 166 L CA 0.969 55.880 54.840 0.119 0.000 0.814 166 L CB 1.369 43.544 42.059 0.192 0.000 1.203 166 L HN 0.276 nan 8.230 nan 0.000 0.423 167 T N -1.335 113.236 114.554 0.029 0.000 2.966 167 T HA 0.242 4.576 4.350 -0.027 0.000 0.254 167 T C 0.706 175.364 174.700 -0.071 0.000 0.961 167 T CA 0.034 62.134 62.100 -0.001 0.000 0.915 167 T CB -0.086 68.785 68.868 0.006 0.000 1.186 167 T HN 0.436 nan 8.240 nan 0.000 0.505 168 S N 1.531 117.187 115.700 -0.073 0.000 2.548 168 S HA 0.584 5.038 4.470 -0.027 0.000 0.277 168 S C 0.994 175.492 174.600 -0.169 0.000 1.315 168 S CA 0.312 58.449 58.200 -0.105 0.000 1.050 168 S CB 0.267 63.427 63.200 -0.066 0.000 0.918 168 S HN 1.149 nan 8.310 nan 0.000 0.497 172 H N 2.086 121.072 119.070 -0.140 0.000 2.823 172 H HA 0.557 5.096 4.556 -0.028 0.000 0.332 172 H C -0.687 174.494 175.328 -0.244 0.000 0.980 172 H CA -0.362 55.528 56.048 -0.264 0.000 1.286 172 H CB 2.324 31.840 29.762 -0.411 0.000 1.541 172 H HN 0.587 nan 8.280 nan 0.000 0.521 173 T N 5.199 119.695 114.554 -0.096 0.000 2.788 173 T HA 0.298 4.632 4.350 -0.027 0.000 0.296 173 T C 0.316 174.957 174.700 -0.098 0.000 1.009 173 T CA -0.517 61.590 62.100 0.012 0.000 0.949 173 T CB 0.054 68.969 68.868 0.078 0.000 0.946 173 T HN 0.169 nan 8.240 nan 0.000 0.453 174 F N 3.381 123.408 119.950 0.129 0.000 2.410 174 F HA 0.367 4.878 4.527 -0.026 0.000 0.334 174 F C -1.652 174.205 175.800 0.096 0.000 1.134 174 F CA -2.289 55.770 58.000 0.099 0.000 1.227 174 F CB -0.042 39.011 39.000 0.087 0.000 1.194 174 F HN 0.320 nan 8.300 nan 0.000 0.571 175 P HA 0.118 nan 4.420 nan 0.000 0.264 175 P C -0.910 176.514 177.300 0.206 0.000 1.193 175 P CA -0.120 63.091 63.100 0.186 0.000 0.763 175 P CB 0.442 32.237 31.700 0.157 0.000 0.810 176 A N 3.373 126.305 122.820 0.187 0.000 2.445 176 A HA 0.307 4.610 4.320 -0.027 0.000 0.242 176 A C -0.044 177.672 177.584 0.220 0.000 1.075 176 A CA -0.128 52.044 52.037 0.225 0.000 0.777 176 A CB 0.159 19.294 19.000 0.224 0.000 1.013 176 A HN 0.455 nan 8.150 nan 0.000 0.493 177 V N 4.037 124.081 119.914 0.216 0.000 2.459 177 V HA 0.533 4.637 4.120 -0.027 0.000 0.295 177 V C -0.682 175.503 176.094 0.152 0.000 1.029 177 V CA -0.867 61.532 62.300 0.166 0.000 0.874 177 V CB 1.430 33.312 31.823 0.098 0.000 0.985 177 V HN 0.918 nan 8.190 nan 0.000 0.438 178 L N 7.407 128.687 121.223 0.096 0.000 2.295 178 L HA 0.468 4.792 4.340 -0.027 0.000 0.288 178 L C 0.297 177.096 176.870 -0.118 0.000 1.079 178 L CA 0.440 55.191 54.840 -0.148 0.000 0.830 178 L CB 0.763 42.731 42.059 -0.151 0.000 1.200 178 L HN 0.796 nan 8.230 nan 0.000 0.438 179 Q N 2.461 122.175 119.800 -0.143 0.000 2.368 179 Q HA 0.394 4.718 4.340 -0.027 0.000 0.237 179 Q C 0.677 176.615 176.000 -0.104 0.000 0.987 179 Q CA -0.251 55.498 55.803 -0.089 0.000 0.896 179 Q CB 0.584 29.281 28.738 -0.068 0.000 1.241 179 Q HN 0.828 nan 8.270 nan 0.000 0.485 183 G N 1.473 110.167 108.800 -0.177 0.000 2.175 183 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.244 183 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.244 183 G C -0.142 174.577 174.900 -0.302 0.000 0.982 183 G CA 0.323 45.277 45.100 -0.243 0.000 0.641 183 G HN 0.721 nan 8.290 nan 0.000 0.527 184 L N -0.272 120.797 121.223 -0.256 0.000 2.334 184 L HA 0.722 5.046 4.340 -0.027 0.000 0.272 184 L C 0.380 177.026 176.870 -0.373 0.000 1.020 184 L CA -1.547 53.153 54.840 -0.233 0.000 0.812 184 L CB 1.040 43.037 42.059 -0.103 0.000 1.264 184 L HN 0.054 nan 8.230 nan 0.000 0.439 185 Y N 0.171 120.271 120.300 -0.332 0.000 2.354 185 Y HA 0.527 5.072 4.550 -0.007 0.000 0.322 185 Y C 0.496 176.152 175.900 -0.407 0.000 1.253 185 Y CA -0.134 57.674 58.100 -0.487 0.000 1.272 185 Y CB 1.866 39.774 38.460 -0.920 0.000 1.255 185 Y HN 0.473 nan 8.280 nan 0.000 0.500 186 S N 1.869 117.618 115.700 0.081 0.000 2.537 186 S HA 0.835 5.289 4.470 -0.027 0.000 0.270 186 S C -1.945 172.815 174.600 0.267 0.000 1.142 186 S CA -0.596 57.732 58.200 0.213 0.000 0.870 186 S CB 0.743 64.023 63.200 0.133 0.000 1.112 186 S HN 0.667 nan 8.310 nan 0.000 0.466 187 L N 0.646 122.040 121.223 0.286 0.000 2.940 187 L HA 0.946 5.270 4.340 -0.027 0.000 0.270 187 L C -0.980 176.027 176.870 0.228 0.000 1.030 187 L CA -0.597 54.395 54.840 0.253 0.000 0.928 187 L CB 1.241 43.471 42.059 0.285 0.000 1.506 187 L HN 0.653 nan 8.230 nan 0.000 0.405 188 S N -0.456 115.398 115.700 0.258 0.000 2.570 188 S HA 0.895 5.349 4.470 -0.027 0.000 0.286 188 S C -0.761 174.075 174.600 0.393 0.000 1.099 188 S CA -0.244 58.117 58.200 0.269 0.000 0.913 188 S CB 1.618 64.939 63.200 0.201 0.000 1.085 188 S HN 1.227 nan 8.310 nan 0.000 0.480 189 S N 0.950 116.874 115.700 0.373 0.000 2.561 189 S HA 0.723 5.177 4.470 -0.027 0.000 0.303 189 S C -0.510 174.398 174.600 0.514 0.000 1.110 189 S CA -0.467 58.003 58.200 0.449 0.000 1.034 189 S CB 0.426 63.893 63.200 0.445 0.000 1.010 189 S HN 1.563 nan 8.310 nan 0.000 0.482 190 V N 2.443 122.577 119.914 0.367 0.000 3.046 190 V HA 1.016 5.120 4.120 -0.027 0.000 0.316 190 V C -0.619 175.380 176.094 -0.158 0.000 1.104 190 V CA -0.728 61.667 62.300 0.158 0.000 1.006 190 V CB 1.543 33.511 31.823 0.242 0.000 1.058 190 V HN 0.751 nan 8.190 nan 0.000 0.440 191 V N 1.775 121.465 119.914 -0.374 0.000 2.891 191 V HA 0.731 4.834 4.120 -0.027 0.000 0.304 191 V C -0.259 175.607 176.094 -0.380 0.000 1.171 191 V CA 0.487 62.479 62.300 -0.513 0.000 0.943 191 V CB 2.671 33.897 31.823 -0.994 0.000 1.037 191 V HN 1.452 nan 8.190 nan 0.000 0.427 192 T N 3.701 118.096 114.554 -0.265 0.000 2.795 192 T HA 0.826 5.160 4.350 -0.027 0.000 0.282 192 T C -0.389 174.186 174.700 -0.209 0.000 0.980 192 T CA -0.257 61.727 62.100 -0.193 0.000 1.012 192 T CB 1.364 70.176 68.868 -0.094 0.000 0.936 192 T HN 1.544 nan 8.240 nan 0.000 0.457 193 V N -0.695 119.097 119.914 -0.202 0.000 3.130 193 V HA 0.827 4.930 4.120 -0.027 0.000 0.310 193 V C -3.253 172.802 176.094 -0.066 0.000 1.158 193 V CA -3.335 58.880 62.300 -0.141 0.000 1.029 193 V CB 1.557 33.250 31.823 -0.218 0.000 1.057 193 V HN 0.621 nan 8.190 nan 0.000 0.436 194 P HA 0.243 nan 4.420 nan 0.000 0.271 194 P C 0.847 178.157 177.300 0.016 0.000 1.216 194 P CA 0.359 63.462 63.100 0.005 0.000 0.776 194 P CB 0.990 32.703 31.700 0.021 0.000 0.881 195 S N 0.858 116.563 115.700 0.008 0.000 2.423 195 S HA -0.146 4.307 4.470 -0.027 0.000 0.231 195 S C 1.766 176.386 174.600 0.033 0.000 1.014 195 S CA 1.244 59.454 58.200 0.017 0.000 0.965 195 S CB -1.236 61.968 63.200 0.008 0.000 0.785 195 S HN 0.525 nan 8.310 nan 0.000 0.495 196 S N 1.498 117.216 115.700 0.030 0.000 2.447 196 S HA -0.007 4.447 4.470 -0.027 0.000 0.233 196 S C 1.740 176.367 174.600 0.045 0.000 1.006 196 S CA 1.012 59.230 58.200 0.031 0.000 0.957 196 S CB -0.663 62.551 63.200 0.022 0.000 0.773 196 S HN 0.504 nan 8.310 nan 0.000 0.507 197 S N 0.394 116.134 115.700 0.067 0.000 2.593 197 S HA 0.294 4.747 4.470 -0.027 0.000 0.217 197 S C 1.479 176.166 174.600 0.146 0.000 0.966 197 S CA -0.179 58.081 58.200 0.099 0.000 0.914 197 S CB -0.603 62.682 63.200 0.142 0.000 0.776 197 S HN 0.582 nan 8.310 nan 0.000 0.523 198 L N 0.629 121.931 121.223 0.132 0.000 2.093 198 L HA 0.066 4.390 4.340 -0.027 0.000 0.208 198 L C 2.569 179.499 176.870 0.101 0.000 1.085 198 L CA 1.243 56.174 54.840 0.152 0.000 0.755 198 L CB -0.690 41.428 42.059 0.098 0.000 0.904 198 L HN 0.476 nan 8.230 nan 0.000 0.435 199 G N -0.936 107.902 108.800 0.063 0.000 2.920 199 G HA2 0.022 3.966 3.960 -0.027 0.000 0.208 199 G HA3 0.022 3.966 3.960 -0.027 0.000 0.208 199 G C 0.603 175.516 174.900 0.023 0.000 1.159 199 G CA 0.719 45.843 45.100 0.040 0.000 0.784 199 G HN 0.410 nan 8.290 nan 0.000 0.535 206 Y N 3.994 124.366 120.300 0.120 0.000 2.328 206 Y HA 0.744 5.277 4.550 -0.027 0.000 0.336 206 Y C 0.247 176.297 175.900 0.250 0.000 0.960 206 Y CA -1.010 57.219 58.100 0.216 0.000 1.134 206 Y CB 1.442 40.037 38.460 0.226 0.000 1.166 206 Y HN 0.530 nan 8.280 nan 0.000 0.464 207 I N 3.689 124.480 120.570 0.369 0.000 2.533 207 I HA 0.394 4.548 4.170 -0.027 0.000 0.290 207 I C -0.747 175.286 176.117 -0.140 0.000 1.056 207 I CA -0.972 60.401 61.300 0.120 0.000 1.057 207 I CB 1.603 39.626 38.000 0.038 0.000 1.240 207 I HN 0.643 nan 8.210 nan 0.000 0.423 208 c N 2.684 120.969 118.600 -0.525 0.000 2.273 208 c HA 0.587 5.141 4.570 -0.027 0.000 0.328 208 c C -0.211 173.564 174.090 -0.524 0.000 1.275 208 c CA -0.863 54.833 56.329 -1.057 0.000 1.704 208 c CB -0.751 40.876 42.510 -1.471 0.000 2.326 208 c HN 0.779 nan 8.230 nan 0.000 0.517 209 N N 2.412 120.855 118.700 -0.429 0.000 2.426 209 N HA 0.536 5.260 4.740 -0.027 0.000 0.257 209 N C -0.749 174.619 175.510 -0.236 0.000 1.002 209 N CA -0.408 52.493 53.050 -0.248 0.000 0.942 209 N CB 1.505 39.894 38.487 -0.163 0.000 1.112 209 N HN 0.656 nan 8.380 nan 0.000 0.499 210 V N 2.127 121.922 119.914 -0.199 0.000 2.398 210 V HA 0.417 4.520 4.120 -0.027 0.000 0.286 210 V C -0.176 175.841 176.094 -0.129 0.000 1.026 210 V CA -0.803 61.391 62.300 -0.178 0.000 0.868 210 V CB 1.287 32.996 31.823 -0.190 0.000 0.982 210 V HN 0.682 nan 8.190 nan 0.000 0.443 211 N N 2.327 120.960 118.700 -0.112 0.000 2.296 211 N HA 0.365 5.089 4.740 -0.027 0.000 0.294 211 N C -1.366 174.122 175.510 -0.036 0.000 1.033 211 N CA -0.427 52.580 53.050 -0.071 0.000 0.839 211 N CB 1.807 40.252 38.487 -0.070 0.000 1.395 211 N HN 0.908 nan 8.380 nan 0.000 0.479 212 H N 2.814 121.806 119.070 -0.131 0.000 2.917 212 H HA 0.109 4.653 4.556 -0.021 0.000 0.279 212 H C 0.263 175.548 175.328 -0.071 0.000 1.211 212 H CA -0.345 55.627 56.048 -0.127 0.000 1.534 212 H CB 1.122 30.804 29.762 -0.134 0.000 1.581 212 H HN 0.457 nan 8.280 nan 0.000 0.510 213 K N 3.996 124.244 120.400 -0.255 0.000 2.057 213 K HA -0.011 4.293 4.320 -0.027 0.000 0.207 213 K C -1.140 175.288 176.600 -0.285 0.000 1.049 213 K CA 1.126 57.286 56.287 -0.212 0.000 0.931 213 K CB -0.751 31.657 32.500 -0.154 0.000 0.714 213 K HN 0.432 nan 8.250 nan 0.000 0.440 214 P HA -0.152 nan 4.420 nan 0.000 0.218 214 P C 0.403 177.580 177.300 -0.205 0.000 1.146 214 P CA 1.734 64.613 63.100 -0.368 0.000 0.820 214 P CB 0.018 31.421 31.700 -0.494 0.000 0.778 215 S N -3.764 111.819 115.700 -0.195 0.000 2.730 215 S HA 0.187 4.640 4.470 -0.027 0.000 0.244 215 S C 0.408 175.020 174.600 0.021 0.000 1.022 215 S CA -0.430 57.794 58.200 0.041 0.000 1.014 215 S CB -1.205 62.151 63.200 0.260 0.000 0.963 215 S HN 0.075 nan 8.310 nan 0.000 0.540 216 N N 1.106 119.781 118.700 -0.041 0.000 2.721 216 N HA -0.128 4.596 4.740 -0.027 0.000 0.249 216 N C -1.015 174.494 175.510 -0.002 0.000 1.072 216 N CA 0.917 53.950 53.050 -0.027 0.000 0.710 216 N CB -1.252 37.225 38.487 -0.017 0.000 0.993 216 N HN 0.470 nan 8.380 nan 0.000 0.547 217 T N 0.770 115.337 114.554 0.022 0.000 2.867 217 T HA 0.488 4.822 4.350 -0.027 0.000 0.282 217 T C 0.025 174.723 174.700 -0.003 0.000 1.000 217 T CA -0.309 61.807 62.100 0.027 0.000 1.042 217 T CB 1.993 70.903 68.868 0.069 0.000 0.973 217 T HN 0.028 nan 8.240 nan 0.000 0.465 218 K N 1.957 122.343 120.400 -0.024 0.000 2.535 218 K HA 0.645 4.949 4.320 -0.027 0.000 0.250 218 K C -1.631 174.935 176.600 -0.057 0.000 0.948 218 K CA -0.723 55.537 56.287 -0.045 0.000 0.796 218 K CB 2.552 35.027 32.500 -0.042 0.000 1.216 218 K HN 0.291 nan 8.250 nan 0.000 0.432 219 V N 2.275 122.140 119.914 -0.081 0.000 2.709 219 V HA 0.333 4.437 4.120 -0.027 0.000 0.308 219 V C -1.161 174.868 176.094 -0.108 0.000 1.062 219 V CA -0.882 61.364 62.300 -0.090 0.000 0.901 219 V CB 2.230 33.988 31.823 -0.108 0.000 1.003 219 V HN 0.707 nan 8.190 nan 0.000 0.425 220 D N 3.780 124.125 120.400 -0.090 0.000 2.471 220 D HA 0.383 5.007 4.640 -0.027 0.000 0.245 220 D C -0.588 175.665 176.300 -0.079 0.000 1.116 220 D CA -0.384 53.559 54.000 -0.095 0.000 0.853 220 D CB 2.514 43.274 40.800 -0.066 0.000 1.123 220 D HN 0.467 nan 8.370 nan 0.000 0.540 221 K N 2.121 122.463 120.400 -0.098 0.000 2.376 221 K HA 0.299 4.603 4.320 -0.027 0.000 0.257 221 K C -0.252 176.339 176.600 -0.015 0.000 0.939 221 K CA -0.757 55.498 56.287 -0.053 0.000 0.809 221 K CB 2.201 34.664 32.500 -0.061 0.000 1.121 221 K HN 0.122 nan 8.250 nan 0.000 0.425 226 E N 4.200 124.490 120.200 0.151 0.000 2.456 226 E HA 0.781 5.115 4.350 -0.027 0.000 0.276 226 E C -3.067 173.591 176.600 0.097 0.000 0.981 226 E CA -2.102 54.378 56.400 0.133 0.000 0.814 226 E CB 2.120 31.886 29.700 0.111 0.000 1.382 226 E HN 0.375 nan 8.360 nan 0.000 0.459 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.136 63.100 0.059 0.000 0.800 227 P CB 0.000 31.732 31.700 0.053 0.000 0.726