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 2c9i_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYPSIKETMR VQLSMEGSVN YHAFKCTGKG EGKPYEGTQS LNITITEGGP DATA SEQUENCE LPFAFDILSH AFXXXIKVFA KYPKEIPDFF KQSLPGGFSW ERVSTYEDGG DATA SEQUENCE VLSATQETSL QGDCIICKVK VLGTNFPANG PVMQKKTCGW EPSTETVIPR DATA SEQUENCE DGGLLLRDTP ALMLADGGHL SCFMETTYKS KKEVKLPELH FHHLRMEKLN DATA SEQUENCE ISDDWKTVEQ HESVVASYSQ VPSKLGHN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 Y N 4.197 124.624 120.300 0.211 0.000 2.308 2 Y HA 0.516 5.067 4.550 0.002 0.000 0.329 2 Y C -1.934 174.014 175.900 0.080 0.000 1.111 2 Y CA -1.582 56.576 58.100 0.098 0.000 1.179 2 Y CB 0.606 39.086 38.460 0.034 0.000 1.201 2 Y HN 0.422 nan 8.280 nan 0.000 0.483 3 P HA -0.055 nan 4.420 nan 0.000 0.264 3 P C 0.495 177.854 177.300 0.098 0.000 1.193 3 P CA 0.862 64.025 63.100 0.105 0.000 0.763 3 P CB 0.930 32.672 31.700 0.070 0.000 0.810 4 S N 1.582 117.332 115.700 0.083 0.000 2.929 4 S HA -0.122 4.349 4.470 0.001 0.000 0.271 4 S C 0.310 174.952 174.600 0.070 0.000 1.295 4 S CA 0.469 58.708 58.200 0.065 0.000 1.277 4 S CB -1.213 62.013 63.200 0.043 0.000 1.557 4 S HN 0.358 nan 8.310 nan 0.000 0.666 5 I N 2.747 123.381 120.570 0.106 0.000 2.312 5 I HA 0.392 4.563 4.170 0.001 0.000 0.291 5 I C 0.589 176.833 176.117 0.213 0.000 1.031 5 I CA 0.065 61.417 61.300 0.087 0.000 1.293 5 I CB 0.986 38.982 38.000 -0.007 0.000 1.403 5 I HN 0.201 nan 8.210 nan 0.000 0.484 6 K N 4.769 125.268 120.400 0.165 0.000 2.139 6 K HA 0.322 4.642 4.320 0.001 0.000 0.243 6 K C 0.893 177.651 176.600 0.262 0.000 0.983 6 K CA -0.828 55.581 56.287 0.204 0.000 0.890 6 K CB 1.729 34.308 32.500 0.131 0.000 1.090 6 K HN 0.304 nan 8.250 nan 0.000 0.445 7 E N 0.374 120.723 120.200 0.248 0.000 2.160 7 E HA -0.146 4.205 4.350 0.001 0.000 0.195 7 E C 0.608 177.344 176.600 0.227 0.000 0.991 7 E CA 1.356 57.912 56.400 0.260 0.000 0.810 7 E CB 0.087 29.880 29.700 0.155 0.000 0.742 7 E HN 0.553 nan 8.360 nan 0.000 0.466 8 T N -0.201 114.462 114.554 0.183 0.000 2.928 8 T HA 0.558 4.909 4.350 0.001 0.000 0.296 8 T C -0.825 173.982 174.700 0.178 0.000 1.000 8 T CA -0.604 61.605 62.100 0.182 0.000 0.989 8 T CB 0.697 69.645 68.868 0.133 0.000 1.005 8 T HN -0.154 nan 8.240 nan 0.000 0.442 9 M N 3.440 123.186 119.600 0.244 0.000 2.530 9 M HA 0.569 5.050 4.480 0.001 0.000 0.307 9 M C -0.194 176.260 176.300 0.257 0.000 1.161 9 M CA -0.928 54.507 55.300 0.225 0.000 0.903 9 M CB 2.769 35.482 32.600 0.189 0.000 1.711 9 M HN 0.463 nan 8.290 nan 0.000 0.451 10 R N 0.470 121.078 120.500 0.181 0.000 2.532 10 R HA 0.771 5.112 4.340 0.001 0.000 0.272 10 R C -1.176 175.231 176.300 0.178 0.000 1.032 10 R CA -0.488 55.702 56.100 0.150 0.000 1.089 10 R CB 1.501 31.860 30.300 0.099 0.000 1.098 10 R HN 0.465 nan 8.270 nan 0.000 0.526 11 V N 1.458 121.461 119.914 0.148 0.000 2.656 11 V HA 0.347 4.468 4.120 0.001 0.000 0.307 11 V C -0.823 175.341 176.094 0.117 0.000 1.051 11 V CA -0.757 61.639 62.300 0.160 0.000 0.893 11 V CB 1.748 33.682 31.823 0.186 0.000 0.999 11 V HN 0.652 nan 8.190 nan 0.000 0.426 12 Q N 3.848 123.715 119.800 0.111 0.000 2.320 12 Q HA 0.689 5.030 4.340 0.001 0.000 0.268 12 Q C -1.888 174.174 176.000 0.103 0.000 1.023 12 Q CA -0.460 55.400 55.803 0.094 0.000 0.744 12 Q CB 2.112 30.892 28.738 0.070 0.000 1.246 12 Q HN 0.783 nan 8.270 nan 0.000 0.462 13 L N 2.937 124.237 121.223 0.129 0.000 2.362 13 L HA 0.704 5.045 4.340 0.001 0.000 0.271 13 L C -1.249 175.710 176.870 0.148 0.000 1.002 13 L CA -0.351 54.581 54.840 0.153 0.000 0.818 13 L CB 2.153 44.356 42.059 0.241 0.000 1.298 13 L HN 0.759 nan 8.230 nan 0.000 0.420 14 S N 5.044 120.808 115.700 0.108 0.000 2.557 14 S HA 0.699 5.170 4.470 0.001 0.000 0.291 14 S C -0.754 173.882 174.600 0.060 0.000 1.116 14 S CA -0.794 57.463 58.200 0.095 0.000 0.992 14 S CB 1.788 65.017 63.200 0.050 0.000 1.028 14 S HN 0.757 nan 8.310 nan 0.000 0.484 15 M N 3.073 122.724 119.600 0.086 0.000 2.393 15 M HA 0.541 5.022 4.480 0.001 0.000 0.299 15 M C -1.551 174.735 176.300 -0.024 0.000 1.103 15 M CA -0.257 55.051 55.300 0.013 0.000 0.910 15 M CB 1.991 34.598 32.600 0.013 0.000 1.659 15 M HN 1.024 nan 8.290 nan 0.000 0.445 16 E N 3.400 123.509 120.200 -0.152 0.000 2.383 16 E HA 0.917 5.268 4.350 0.001 0.000 0.275 16 E C -0.879 175.444 176.600 -0.462 0.000 0.918 16 E CA -0.974 55.247 56.400 -0.298 0.000 0.764 16 E CB 2.606 32.196 29.700 -0.185 0.000 1.252 16 E HN 0.897 nan 8.360 nan 0.000 0.449 17 G N 0.596 108.943 108.800 -0.756 0.000 2.336 17 G HA2 0.433 4.394 3.960 0.001 0.000 0.286 17 G HA3 0.433 4.394 3.960 0.001 0.000 0.286 17 G C -1.374 173.151 174.900 -0.625 0.000 1.269 17 G CA -0.254 44.485 45.100 -0.602 0.000 0.873 17 G HN 1.180 nan 8.290 nan 0.000 0.494 18 S N -1.716 113.872 115.700 -0.186 0.000 2.533 18 S HA 0.752 5.223 4.470 0.001 0.000 0.271 18 S C -1.440 173.228 174.600 0.113 0.000 1.143 18 S CA -0.658 57.601 58.200 0.098 0.000 0.891 18 S CB 1.923 65.139 63.200 0.027 0.000 1.105 18 S HN 1.509 nan 8.310 nan 0.000 0.468 19 V N 2.483 122.433 119.914 0.061 0.000 2.577 19 V HA 0.532 4.653 4.120 0.001 0.000 0.303 19 V C 0.149 176.135 176.094 -0.181 0.000 1.042 19 V CA -0.815 61.303 62.300 -0.303 0.000 0.872 19 V CB 1.129 32.254 31.823 -1.164 0.000 0.998 19 V HN 1.139 nan 8.190 nan 0.000 0.423 20 N N 4.560 123.162 118.700 -0.165 0.000 2.667 20 N HA -0.236 4.505 4.740 0.001 0.000 0.263 20 N C -0.039 175.478 175.510 0.011 0.000 1.038 20 N CA 1.024 53.973 53.050 -0.168 0.000 0.749 20 N CB -0.627 37.844 38.487 -0.027 0.000 0.892 20 N HN 0.987 nan 8.380 nan 0.000 0.546 21 Y N -4.237 116.120 120.300 0.096 0.000 4.897 21 Y HA -0.334 4.215 4.550 -0.001 0.000 0.263 21 Y C 0.687 176.673 175.900 0.142 0.000 0.945 21 Y CA 1.344 59.503 58.100 0.099 0.000 1.858 21 Y CB -1.440 37.072 38.460 0.086 0.000 1.296 21 Y HN 0.620 nan 8.280 nan 0.000 0.490 22 H N 1.141 120.340 119.070 0.215 0.000 2.541 22 H HA 0.735 5.291 4.556 0.001 0.000 0.316 22 H C -0.134 175.378 175.328 0.306 0.000 1.043 22 H CA 0.212 56.409 56.048 0.249 0.000 1.232 22 H CB 1.197 31.130 29.762 0.285 0.000 1.406 22 H HN 0.299 nan 8.280 nan 0.000 0.469 23 A N 5.272 128.046 122.820 -0.077 0.000 2.316 23 A HA 0.542 4.863 4.320 0.001 0.000 0.284 23 A C -0.921 176.748 177.584 0.141 0.000 1.115 23 A CA -0.338 51.703 52.037 0.008 0.000 0.812 23 A CB -0.002 18.953 19.000 -0.076 0.000 1.064 23 A HN 0.675 nan 8.150 nan 0.000 0.489 24 F N -0.928 119.073 119.950 0.084 0.000 2.713 24 F HA 0.792 5.320 4.527 0.001 0.000 0.311 24 F C -0.949 174.920 175.800 0.116 0.000 1.141 24 F CA -1.089 56.995 58.000 0.139 0.000 0.939 24 F CB 1.492 40.654 39.000 0.271 0.000 1.325 24 F HN 0.461 nan 8.300 nan 0.000 0.453 25 K N 1.448 122.017 120.400 0.282 0.000 2.469 25 K HA 0.762 5.083 4.320 0.001 0.000 0.254 25 K C -1.927 174.884 176.600 0.352 0.000 0.939 25 K CA -0.713 55.686 56.287 0.187 0.000 0.812 25 K CB 2.416 34.968 32.500 0.088 0.000 1.301 25 K HN 0.860 nan 8.250 nan 0.000 0.433 26 C N 0.957 120.464 119.300 0.346 0.000 2.797 26 C HA 0.666 5.126 4.460 0.001 0.000 0.306 26 C C -0.208 174.970 174.990 0.314 0.000 1.207 26 C CA -0.694 58.567 59.018 0.404 0.000 1.507 26 C CB 1.795 29.936 27.740 0.669 0.000 2.028 26 C HN 0.928 nan 8.230 nan 0.000 0.475 27 T N -0.488 114.229 114.554 0.270 0.000 2.907 27 T HA 0.869 5.220 4.350 0.001 0.000 0.292 27 T C -0.426 174.400 174.700 0.210 0.000 1.043 27 T CA -0.395 61.834 62.100 0.215 0.000 1.003 27 T CB 1.982 70.931 68.868 0.136 0.000 1.084 27 T HN 1.213 nan 8.240 nan 0.000 0.483 28 G N 1.120 110.037 108.800 0.196 0.000 2.662 28 G HA2 0.657 4.618 3.960 0.001 0.000 0.302 28 G HA3 0.657 4.618 3.960 0.001 0.000 0.302 28 G C -1.555 173.412 174.900 0.112 0.000 1.389 28 G CA -1.089 44.102 45.100 0.152 0.000 0.998 28 G HN 0.762 nan 8.290 nan 0.000 0.502 29 K N 1.014 121.457 120.400 0.071 0.000 2.471 29 K HA 0.721 5.042 4.320 0.001 0.000 0.252 29 K C -0.245 176.380 176.600 0.041 0.000 0.938 29 K CA -0.775 55.547 56.287 0.060 0.000 0.796 29 K CB 2.744 35.271 32.500 0.045 0.000 1.161 29 K HN 0.750 nan 8.250 nan 0.000 0.425 30 G N 1.929 110.756 108.800 0.045 0.000 2.721 30 G HA2 0.625 4.586 3.960 0.001 0.000 0.296 30 G HA3 0.625 4.586 3.960 0.001 0.000 0.296 30 G C -1.514 173.393 174.900 0.011 0.000 1.383 30 G CA -0.547 44.561 45.100 0.013 0.000 0.788 30 G HN 0.440 nan 8.290 nan 0.000 0.500 31 E N -1.909 118.265 120.200 -0.043 0.000 2.446 31 E HA 0.796 5.147 4.350 0.001 0.000 0.276 31 E C -0.095 176.386 176.600 -0.199 0.000 0.969 31 E CA -0.376 56.002 56.400 -0.036 0.000 0.800 31 E CB 2.268 31.972 29.700 0.006 0.000 1.341 31 E HN 1.166 nan 8.360 nan 0.000 0.460 32 G N 0.032 108.753 108.800 -0.131 0.000 2.451 32 G HA2 0.464 4.425 3.960 0.001 0.000 0.292 32 G HA3 0.464 4.425 3.960 0.001 0.000 0.292 32 G C -1.658 173.355 174.900 0.188 0.000 1.427 32 G CA -1.017 43.936 45.100 -0.246 0.000 0.792 32 G HN 0.148 nan 8.290 nan 0.000 0.498 33 K N 1.421 121.962 120.400 0.234 0.000 2.414 33 K HA 0.342 4.663 4.320 0.001 0.000 0.251 33 K C -2.183 174.650 176.600 0.389 0.000 1.037 33 K CA -1.854 54.614 56.287 0.302 0.000 0.980 33 K CB 2.347 34.969 32.500 0.204 0.000 1.280 33 K HN 0.062 nan 8.250 nan 0.000 0.451 34 P HA -0.150 nan 4.420 nan 0.000 0.216 34 P C 0.857 178.125 177.300 -0.053 0.000 1.153 34 P CA 1.394 64.487 63.100 -0.013 0.000 0.858 34 P CB 0.036 31.521 31.700 -0.359 0.000 0.789 35 Y N -0.489 119.891 120.300 0.135 0.000 2.395 35 Y HA -0.038 4.513 4.550 0.002 0.000 0.293 35 Y C 2.097 178.072 175.900 0.125 0.000 1.123 35 Y CA 0.901 59.079 58.100 0.129 0.000 1.227 35 Y CB -0.578 37.951 38.460 0.115 0.000 1.012 35 Y HN 0.058 nan 8.280 nan 0.000 0.552 36 E N -0.896 119.461 120.200 0.262 0.000 2.474 36 E HA 0.122 4.473 4.350 0.001 0.000 0.194 36 E C 1.509 178.199 176.600 0.150 0.000 1.041 36 E CA 0.441 56.952 56.400 0.185 0.000 0.874 36 E CB 0.189 29.988 29.700 0.164 0.000 0.914 36 E HN 0.469 nan 8.360 nan 0.000 0.498 37 G N 2.076 110.976 108.800 0.166 0.000 2.160 37 G HA2 -0.282 3.679 3.960 0.001 0.000 0.251 37 G HA3 -0.282 3.679 3.960 0.001 0.000 0.251 37 G C 0.277 175.239 174.900 0.103 0.000 1.008 37 G CA 0.815 45.993 45.100 0.130 0.000 0.724 37 G HN 0.312 nan 8.290 nan 0.000 0.514 38 T N -0.434 114.191 114.554 0.117 0.000 2.888 38 T HA 0.718 5.069 4.350 0.001 0.000 0.284 38 T C -0.296 174.325 174.700 -0.132 0.000 1.017 38 T CA 0.540 62.650 62.100 0.017 0.000 1.022 38 T CB 1.420 70.364 68.868 0.128 0.000 1.013 38 T HN 1.076 nan 8.240 nan 0.000 0.465 39 Q N 1.270 120.891 119.800 -0.299 0.000 2.472 39 Q HA 0.691 5.032 4.340 0.001 0.000 0.281 39 Q C -1.620 174.247 176.000 -0.221 0.000 0.997 39 Q CA -1.105 54.403 55.803 -0.492 0.000 0.828 39 Q CB 1.613 29.795 28.738 -0.927 0.000 1.443 39 Q HN 0.526 nan 8.270 nan 0.000 0.390 40 S N 0.899 116.503 115.700 -0.160 0.000 2.548 40 S HA 0.815 5.286 4.470 0.001 0.000 0.286 40 S C -1.967 172.599 174.600 -0.056 0.000 1.098 40 S CA -0.623 57.564 58.200 -0.022 0.000 0.930 40 S CB 1.620 64.844 63.200 0.040 0.000 1.070 40 S HN 0.573 nan 8.310 nan 0.000 0.480 41 L N 3.961 125.172 121.223 -0.020 0.000 2.470 41 L HA 0.590 4.931 4.340 0.001 0.000 0.268 41 L C -1.481 175.368 176.870 -0.035 0.000 0.964 41 L CA -0.340 54.492 54.840 -0.014 0.000 0.839 41 L CB 2.025 44.094 42.059 0.016 0.000 1.276 41 L HN 0.628 nan 8.230 nan 0.000 0.403 42 N N 6.170 124.852 118.700 -0.029 0.000 2.437 42 N HA 0.447 5.188 4.740 0.001 0.000 0.243 42 N C -0.820 174.659 175.510 -0.052 0.000 1.041 42 N CA 0.002 53.023 53.050 -0.048 0.000 0.940 42 N CB 1.189 39.657 38.487 -0.032 0.000 1.133 42 N HN 0.511 nan 8.380 nan 0.000 0.506 43 I N 1.350 121.854 120.570 -0.110 0.000 2.359 43 I HA 0.241 4.412 4.170 0.001 0.000 0.294 43 I C 0.242 176.324 176.117 -0.058 0.000 0.987 43 I CA -0.319 60.910 61.300 -0.117 0.000 1.225 43 I CB 1.360 39.166 38.000 -0.322 0.000 1.366 43 I HN 0.163 nan 8.210 nan 0.000 0.466 44 T N 6.607 121.181 114.554 0.035 0.000 2.812 44 T HA 0.535 4.886 4.350 0.001 0.000 0.282 44 T C -0.078 174.704 174.700 0.137 0.000 0.990 44 T CA -0.415 61.719 62.100 0.056 0.000 0.960 44 T CB 1.227 70.127 68.868 0.053 0.000 0.948 44 T HN 0.256 nan 8.240 nan 0.000 0.438 45 I N 3.675 124.325 120.570 0.133 0.000 2.308 45 I HA 0.141 4.312 4.170 0.001 0.000 0.293 45 I C 1.836 178.044 176.117 0.153 0.000 1.078 45 I CA -0.266 61.148 61.300 0.191 0.000 1.292 45 I CB 0.886 38.986 38.000 0.167 0.000 1.423 45 I HN 0.838 nan 8.210 nan 0.000 0.493 46 T N 1.457 116.113 114.554 0.171 0.000 3.010 46 T HA 0.208 4.559 4.350 0.001 0.000 0.252 46 T C 0.635 175.408 174.700 0.121 0.000 1.047 46 T CA 0.242 62.417 62.100 0.125 0.000 1.140 46 T CB 0.156 69.092 68.868 0.113 0.000 0.885 46 T HN 0.510 nan 8.240 nan 0.000 0.464 47 E N -0.231 120.065 120.200 0.159 0.000 2.343 47 E HA 0.534 4.885 4.350 0.001 0.000 0.270 47 E C 0.048 176.777 176.600 0.217 0.000 0.895 47 E CA -0.716 55.772 56.400 0.146 0.000 0.767 47 E CB 1.918 31.681 29.700 0.105 0.000 1.248 47 E HN 0.293 nan 8.360 nan 0.000 0.440 48 G N 1.310 110.223 108.800 0.187 0.000 2.141 48 G HA2 -0.159 3.802 3.960 0.001 0.000 0.231 48 G HA3 -0.159 3.802 3.960 0.001 0.000 0.231 48 G C 0.714 175.783 174.900 0.281 0.000 0.984 48 G CA 0.097 45.369 45.100 0.286 0.000 0.660 48 G HN 1.175 nan 8.290 nan 0.000 0.525 49 G N 0.407 109.305 108.800 0.163 0.000 2.582 49 G HA2 -0.062 3.899 3.960 0.001 0.000 0.300 49 G HA3 -0.062 3.899 3.960 0.001 0.000 0.300 49 G C -1.084 173.849 174.900 0.054 0.000 1.300 49 G CA 0.705 45.866 45.100 0.102 0.000 0.959 49 G HN 1.237 nan 8.290 nan 0.000 0.548 50 P HA 0.429 nan 4.420 nan 0.000 0.276 50 P C -0.205 176.949 177.300 -0.243 0.000 1.243 50 P CA -0.500 62.546 63.100 -0.090 0.000 0.768 50 P CB 0.847 32.504 31.700 -0.073 0.000 0.856 51 L N 7.424 128.400 121.223 -0.412 0.000 2.513 51 L HA 0.068 4.409 4.340 0.001 0.000 0.272 51 L C -0.888 175.538 176.870 -0.739 0.000 1.187 51 L CA -0.824 53.574 54.840 -0.736 0.000 0.895 51 L CB -0.371 41.026 42.059 -1.104 0.000 1.147 51 L HN 0.359 nan 8.230 nan 0.000 0.483 52 P HA -0.028 nan 4.420 nan 0.000 0.245 52 P C -0.399 176.736 177.300 -0.274 0.000 1.212 52 P CA 0.494 63.347 63.100 -0.411 0.000 0.774 52 P CB -0.089 31.400 31.700 -0.350 0.000 0.999 53 F N -1.599 118.138 119.950 -0.356 0.000 2.618 53 F HA 0.821 5.350 4.527 0.003 0.000 0.332 53 F C -0.214 175.377 175.800 -0.348 0.000 1.061 53 F CA -2.358 55.437 58.000 -0.341 0.000 0.974 53 F CB 0.323 39.093 39.000 -0.384 0.000 1.310 53 F HN -0.236 nan 8.300 nan 0.000 0.491 54 A N 1.608 124.380 122.820 -0.081 0.000 2.522 54 A HA 0.156 4.477 4.320 0.001 0.000 0.256 54 A C 0.620 178.195 177.584 -0.014 0.000 1.086 54 A CA -0.284 51.680 52.037 -0.122 0.000 0.763 54 A CB -0.785 18.167 19.000 -0.080 0.000 1.024 54 A HN 0.976 nan 8.150 nan 0.000 0.502 55 F N 2.207 122.008 119.950 -0.248 0.000 2.202 55 F HA -0.217 4.311 4.527 0.002 0.000 0.301 55 F C 1.560 177.462 175.800 0.169 0.000 1.082 55 F CA 2.276 60.234 58.000 -0.069 0.000 1.313 55 F CB 0.094 39.088 39.000 -0.010 0.000 1.024 55 F HN 0.702 nan 8.300 nan 0.000 0.495 56 D N 1.077 121.593 120.400 0.193 0.000 2.203 56 D HA -0.246 4.395 4.640 0.001 0.000 0.199 56 D C 2.186 178.742 176.300 0.428 0.000 0.997 56 D CA 2.003 56.164 54.000 0.269 0.000 0.863 56 D CB -0.578 40.267 40.800 0.074 0.000 0.928 56 D HN 0.628 nan 8.370 nan 0.000 0.458 57 I N -2.299 118.439 120.570 0.280 0.000 3.176 57 I HA -0.069 4.102 4.170 0.001 0.000 0.275 57 I C 1.645 177.904 176.117 0.236 0.000 1.298 57 I CA 0.740 62.268 61.300 0.380 0.000 1.445 57 I CB -0.171 37.906 38.000 0.129 0.000 1.075 57 I HN -0.101 nan 8.210 nan 0.000 0.482 58 L N -0.306 120.944 121.223 0.045 0.000 2.556 58 L HA 0.174 4.515 4.340 0.001 0.000 0.226 58 L C 2.413 179.304 176.870 0.034 0.000 1.089 58 L CA 0.072 54.898 54.840 -0.023 0.000 0.864 58 L CB -0.229 41.769 42.059 -0.102 0.000 1.067 58 L HN 0.114 nan 8.230 nan 0.000 0.477 59 S N -0.227 115.480 115.700 0.012 0.000 2.374 59 S HA -0.230 4.241 4.470 0.001 0.000 0.227 59 S C 1.774 176.386 174.600 0.020 0.000 1.037 59 S CA 1.659 59.908 58.200 0.083 0.000 1.024 59 S CB -0.328 62.890 63.200 0.030 0.000 0.861 59 S HN 0.547 nan 8.310 nan 0.000 0.456 60 H N 0.631 119.681 119.070 -0.034 0.000 2.423 60 H HA 0.112 4.669 4.556 0.001 0.000 0.297 60 H C 2.222 177.537 175.328 -0.022 0.000 1.075 60 H CA 1.035 57.008 56.048 -0.126 0.000 1.342 60 H CB -0.111 29.490 29.762 -0.269 0.000 1.395 60 H HN 0.433 nan 8.280 nan 0.000 0.530 61 A N 0.423 123.349 122.820 0.177 0.000 2.067 61 A HA 0.040 4.361 4.320 0.001 0.000 0.217 61 A C 0.640 178.331 177.584 0.178 0.000 1.156 61 A CA 0.268 52.467 52.037 0.270 0.000 0.683 61 A CB -0.329 18.741 19.000 0.116 0.000 0.808 61 A HN 0.155 nan 8.150 nan 0.000 0.455 67 K N 1.729 122.121 120.400 -0.015 0.000 2.555 67 K HA 0.100 4.421 4.320 0.001 0.000 0.193 67 K C 1.677 178.072 176.600 -0.342 0.000 1.032 67 K CA 0.540 56.569 56.287 -0.430 0.000 1.004 67 K CB 0.282 31.960 32.500 -1.370 0.000 0.804 67 K HN 0.469 nan 8.250 nan 0.000 0.496 68 V N 0.546 120.376 119.914 -0.141 0.000 2.490 68 V HA -0.174 3.947 4.120 0.001 0.000 0.250 68 V C 0.994 176.841 176.094 -0.413 0.000 1.061 68 V CA 1.279 63.412 62.300 -0.279 0.000 1.064 68 V CB -0.579 30.999 31.823 -0.408 0.000 0.670 68 V HN 0.127 nan 8.190 nan 0.000 0.461 69 F N 1.097 121.023 119.950 -0.040 0.000 2.605 69 F HA 0.610 5.138 4.527 0.001 0.000 0.352 69 F C 0.425 176.184 175.800 -0.069 0.000 1.236 69 F CA 0.088 58.061 58.000 -0.044 0.000 1.267 69 F CB -0.157 38.826 39.000 -0.028 0.000 1.632 69 F HN 0.031 nan 8.300 nan 0.000 0.639 70 A N 2.180 125.036 122.820 0.059 0.000 2.427 70 A HA 0.516 4.837 4.320 0.001 0.000 0.298 70 A C -0.725 176.929 177.584 0.117 0.000 1.036 70 A CA -1.051 50.997 52.037 0.019 0.000 0.701 70 A CB 1.157 20.129 19.000 -0.046 0.000 1.250 70 A HN 0.413 nan 8.150 nan 0.000 0.412 71 K N 2.341 122.764 120.400 0.039 0.000 2.292 71 K HA 0.375 4.696 4.320 0.001 0.000 0.290 71 K C -1.601 175.015 176.600 0.026 0.000 1.083 71 K CA 0.208 56.546 56.287 0.085 0.000 0.918 71 K CB 0.005 32.541 32.500 0.060 0.000 1.089 71 K HN 0.621 nan 8.250 nan 0.000 0.473 72 Y N 4.948 125.283 120.300 0.059 0.000 2.360 72 Y HA 0.309 4.860 4.550 0.001 0.000 0.337 72 Y C -1.657 174.278 175.900 0.057 0.000 1.039 72 Y CA -2.033 56.092 58.100 0.042 0.000 1.109 72 Y CB 1.171 39.663 38.460 0.052 0.000 1.201 72 Y HN 0.627 nan 8.280 nan 0.000 0.458 73 P HA 0.061 nan 4.420 nan 0.000 0.277 73 P C 0.424 177.801 177.300 0.128 0.000 1.240 73 P CA -0.486 62.668 63.100 0.090 0.000 0.798 73 P CB 1.310 33.018 31.700 0.013 0.000 0.979 74 K N 2.209 122.668 120.400 0.098 0.000 2.103 74 K HA -0.168 4.153 4.320 0.001 0.000 0.207 74 K C 1.374 178.017 176.600 0.072 0.000 1.048 74 K CA 1.670 58.005 56.287 0.080 0.000 0.930 74 K CB -0.075 32.452 32.500 0.046 0.000 0.716 74 K HN 0.534 nan 8.250 nan 0.000 0.444 75 E N 0.579 120.821 120.200 0.070 0.000 2.268 75 E HA -0.113 4.238 4.350 0.001 0.000 0.195 75 E C 0.771 177.411 176.600 0.067 0.000 0.995 75 E CA 0.588 57.038 56.400 0.084 0.000 0.836 75 E CB -0.230 29.550 29.700 0.133 0.000 0.763 75 E HN 0.355 nan 8.360 nan 0.000 0.491 76 I N 3.047 123.624 120.570 0.013 0.000 2.330 76 I HA 0.232 4.403 4.170 0.001 0.000 0.289 76 I C -2.408 173.733 176.117 0.039 0.000 1.001 76 I CA -2.691 58.575 61.300 -0.057 0.000 1.193 76 I CB 1.448 39.246 38.000 -0.337 0.000 1.345 76 I HN -0.295 nan 8.210 nan 0.000 0.461 77 P HA -0.054 nan 4.420 nan 0.000 0.264 77 P C -0.652 176.507 177.300 -0.235 0.000 1.193 77 P CA 0.020 63.110 63.100 -0.016 0.000 0.763 77 P CB 0.432 32.128 31.700 -0.006 0.000 0.810 78 D N 3.143 123.298 120.400 -0.408 0.000 2.441 78 D HA 0.039 4.679 4.640 0.001 0.000 0.221 78 D C 0.736 176.569 176.300 -0.779 0.000 1.156 78 D CA -0.432 52.972 54.000 -0.993 0.000 0.896 78 D CB -0.201 39.948 40.800 -1.085 0.000 1.028 78 D HN 0.210 nan 8.370 nan 0.000 0.509 79 F N 3.605 123.021 119.950 -0.889 0.000 2.126 79 F HA -0.209 4.319 4.527 0.002 0.000 0.299 79 F C 1.138 176.380 175.800 -0.931 0.000 1.096 79 F CA 1.620 59.080 58.000 -0.899 0.000 1.255 79 F CB -0.109 38.232 39.000 -1.098 0.000 0.997 79 F HN 0.305 nan 8.300 nan 0.000 0.479 80 F N 0.234 119.890 119.950 -0.491 0.000 2.234 80 F HA 0.013 4.541 4.527 0.001 0.000 0.296 80 F C 2.262 177.741 175.800 -0.535 0.000 1.089 80 F CA 0.917 58.552 58.000 -0.608 0.000 1.343 80 F CB -0.755 38.014 39.000 -0.385 0.000 1.040 80 F HN -0.231 nan 8.300 nan 0.000 0.498 81 K N 0.268 120.392 120.400 -0.461 0.000 2.155 81 K HA -0.129 4.191 4.320 0.001 0.000 0.203 81 K C 2.005 178.308 176.600 -0.496 0.000 1.052 81 K CA 1.014 56.983 56.287 -0.530 0.000 0.948 81 K CB -0.241 31.760 32.500 -0.831 0.000 0.728 81 K HN 0.376 nan 8.250 nan 0.000 0.448 82 Q N 0.010 119.440 119.800 -0.616 0.000 2.119 82 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 82 Q C 1.888 177.689 176.000 -0.331 0.000 0.972 82 Q CA 1.371 56.940 55.803 -0.390 0.000 0.847 82 Q CB 0.146 28.642 28.738 -0.402 0.000 0.903 82 Q HN 0.158 nan 8.270 nan 0.000 0.433 83 S N 0.652 116.069 115.700 -0.472 0.000 2.496 83 S HA 0.040 4.511 4.470 0.001 0.000 0.224 83 S C 1.732 176.350 174.600 0.030 0.000 0.996 83 S CA 0.043 58.044 58.200 -0.332 0.000 0.927 83 S CB 0.070 62.862 63.200 -0.679 0.000 0.774 83 S HN 0.297 nan 8.310 nan 0.000 0.524 84 L N 1.964 123.224 121.223 0.062 0.000 1.989 84 L HA -0.094 4.247 4.340 0.001 0.000 0.211 84 L C -0.963 175.946 176.870 0.065 0.000 1.071 84 L CA 1.808 56.743 54.840 0.158 0.000 0.749 84 L CB -1.428 40.678 42.059 0.079 0.000 0.890 84 L HN 0.213 nan 8.230 nan 0.000 0.431 85 P HA -0.134 nan 4.420 nan 0.000 0.215 85 P C 1.356 178.664 177.300 0.014 0.000 1.157 85 P CA 1.742 64.851 63.100 0.014 0.000 0.868 85 P CB -0.236 31.469 31.700 0.007 0.000 0.788 86 G N -1.776 107.031 108.800 0.011 0.000 2.511 86 G HA2 0.330 4.291 3.960 0.001 0.000 0.217 86 G HA3 0.330 4.291 3.960 0.001 0.000 0.217 86 G C 0.601 175.518 174.900 0.029 0.000 1.133 86 G CA 0.545 45.652 45.100 0.013 0.000 0.792 86 G HN 0.635 nan 8.290 nan 0.000 0.539 87 G N -1.054 107.783 108.800 0.061 0.000 2.629 87 G HA2 0.384 4.345 3.960 0.001 0.000 0.686 87 G HA3 0.384 4.345 3.960 0.001 0.000 0.686 87 G C -0.493 174.518 174.900 0.185 0.000 1.232 87 G CA -0.369 44.767 45.100 0.060 0.000 0.803 87 G HN 1.344 nan 8.290 nan 0.000 0.638 88 F N -1.450 118.533 119.950 0.054 0.000 2.745 88 F HA 0.922 5.449 4.527 0.001 0.000 0.316 88 F C -0.259 175.626 175.800 0.141 0.000 1.155 88 F CA -0.806 57.266 58.000 0.120 0.000 0.937 88 F CB 1.310 40.424 39.000 0.191 0.000 1.361 88 F HN 0.875 nan 8.300 nan 0.000 0.472 89 S N 0.923 116.851 115.700 0.381 0.000 2.546 89 S HA 0.615 5.086 4.470 0.001 0.000 0.274 89 S C -1.891 172.913 174.600 0.340 0.000 1.121 89 S CA -0.712 57.576 58.200 0.147 0.000 0.887 89 S CB 1.796 65.005 63.200 0.014 0.000 1.094 89 S HN 0.927 nan 8.310 nan 0.000 0.474 90 W N 1.201 122.536 121.300 0.058 0.000 2.950 90 W HA 0.783 5.443 4.660 0.000 0.000 0.340 90 W C -1.257 175.167 176.519 -0.159 0.000 1.139 90 W CA -0.696 56.548 57.345 -0.167 0.000 1.188 90 W CB 0.770 29.947 29.460 -0.470 0.000 1.426 90 W HN 0.557 nan 8.180 nan 0.000 0.531 91 E N 1.925 122.229 120.200 0.173 0.000 2.317 91 E HA 0.556 4.907 4.350 0.001 0.000 0.270 91 E C -1.354 175.372 176.600 0.209 0.000 0.885 91 E CA -1.136 55.337 56.400 0.120 0.000 0.760 91 E CB 3.728 33.428 29.700 0.000 0.000 1.227 91 E HN 0.419 nan 8.360 nan 0.000 0.434 92 R N 1.416 122.042 120.500 0.209 0.000 2.626 92 R HA 0.461 4.802 4.340 0.001 0.000 0.274 92 R C -1.866 174.488 176.300 0.090 0.000 1.031 92 R CA -0.532 55.654 56.100 0.145 0.000 0.898 92 R CB 1.785 32.206 30.300 0.203 0.000 1.222 92 R HN 0.309 nan 8.270 nan 0.000 0.455 93 V N 2.418 122.357 119.914 0.042 0.000 2.417 93 V HA 0.433 4.554 4.120 0.001 0.000 0.291 93 V C -0.430 175.681 176.094 0.028 0.000 1.024 93 V CA -0.700 61.624 62.300 0.041 0.000 0.861 93 V CB 1.747 33.583 31.823 0.022 0.000 0.985 93 V HN 0.729 nan 8.190 nan 0.000 0.436 94 S N 2.882 118.617 115.700 0.059 0.000 2.498 94 S HA 0.490 4.961 4.470 0.001 0.000 0.324 94 S C 0.086 174.711 174.600 0.042 0.000 1.071 94 S CA -0.436 57.775 58.200 0.018 0.000 1.113 94 S CB 1.189 64.428 63.200 0.065 0.000 0.976 94 S HN 0.793 nan 8.310 nan 0.000 0.462 95 T N 4.074 118.617 114.554 -0.018 0.000 2.801 95 T HA 0.374 4.725 4.350 0.001 0.000 0.306 95 T C -0.594 174.074 174.700 -0.053 0.000 1.020 95 T CA -0.240 61.875 62.100 0.025 0.000 0.948 95 T CB -0.015 68.903 68.868 0.083 0.000 0.962 95 T HN 0.406 nan 8.240 nan 0.000 0.465 96 Y N 1.948 122.223 120.300 -0.042 0.000 2.304 96 Y HA 0.158 4.708 4.550 0.000 0.000 0.327 96 Y C 1.973 177.838 175.900 -0.058 0.000 1.209 96 Y CA -0.723 57.357 58.100 -0.033 0.000 1.299 96 Y CB 0.876 39.324 38.460 -0.020 0.000 1.249 96 Y HN 0.706 nan 8.280 nan 0.000 0.519 97 E N -0.263 119.984 120.200 0.079 0.000 2.338 97 E HA -0.188 4.163 4.350 0.001 0.000 0.197 97 E C 0.215 176.841 176.600 0.042 0.000 1.007 97 E CA 1.430 57.845 56.400 0.024 0.000 0.849 97 E CB -0.132 29.556 29.700 -0.020 0.000 0.774 97 E HN 0.776 nan 8.360 nan 0.000 0.506 98 D N -0.671 119.766 120.400 0.061 0.000 2.369 98 D HA 0.147 4.788 4.640 0.001 0.000 0.211 98 D C 1.311 177.606 176.300 -0.008 0.000 1.077 98 D CA 0.476 54.494 54.000 0.029 0.000 0.842 98 D CB 0.810 41.632 40.800 0.037 0.000 0.947 98 D HN 0.325 nan 8.370 nan 0.000 0.509 99 G N -0.659 108.123 108.800 -0.031 0.000 2.380 99 G HA2 -0.100 3.861 3.960 0.001 0.000 0.197 99 G HA3 -0.100 3.861 3.960 0.001 0.000 0.197 99 G C 0.713 175.473 174.900 -0.232 0.000 1.001 99 G CA -0.213 44.834 45.100 -0.088 0.000 0.668 99 G HN 0.672 nan 8.290 nan 0.000 0.483 100 G N 0.062 108.600 108.800 -0.437 0.000 2.380 100 G HA2 0.528 4.489 3.960 0.001 0.000 0.242 100 G HA3 0.528 4.489 3.960 0.001 0.000 0.242 100 G C -0.317 174.160 174.900 -0.705 0.000 1.298 100 G CA 0.664 45.015 45.100 -1.249 0.000 0.878 100 G HN 1.064 nan 8.290 nan 0.000 0.542 101 V N 4.552 124.077 119.914 -0.648 0.000 2.525 101 V HA 0.342 4.463 4.120 0.001 0.000 0.299 101 V C -0.460 175.662 176.094 0.048 0.000 1.034 101 V CA -0.916 61.298 62.300 -0.144 0.000 0.863 101 V CB 1.691 33.466 31.823 -0.080 0.000 0.999 101 V HN 0.652 nan 8.190 nan 0.000 0.423 102 L N 4.709 126.070 121.223 0.229 0.000 2.319 102 L HA 0.657 4.997 4.340 0.001 0.000 0.281 102 L C -0.168 176.804 176.870 0.171 0.000 1.005 102 L CA 0.336 55.346 54.840 0.282 0.000 0.828 102 L CB 1.738 44.060 42.059 0.438 0.000 1.227 102 L HN 0.669 nan 8.230 nan 0.000 0.415 103 S N 3.819 119.587 115.700 0.112 0.000 2.489 103 S HA 0.893 5.364 4.470 0.001 0.000 0.291 103 S C -0.196 174.440 174.600 0.060 0.000 1.151 103 S CA -0.522 57.721 58.200 0.073 0.000 1.082 103 S CB 1.745 64.965 63.200 0.033 0.000 1.019 103 S HN 0.807 nan 8.310 nan 0.000 0.492 104 A N 1.926 124.784 122.820 0.064 0.000 2.486 104 A HA 0.803 5.123 4.320 0.001 0.000 0.300 104 A C -0.470 177.044 177.584 -0.116 0.000 1.048 104 A CA -0.674 51.368 52.037 0.008 0.000 0.696 104 A CB 1.910 20.990 19.000 0.132 0.000 1.278 104 A HN 0.602 nan 8.150 nan 0.000 0.405 105 T N 0.822 115.212 114.554 -0.272 0.000 2.893 105 T HA 0.666 5.017 4.350 0.001 0.000 0.291 105 T C -1.242 173.079 174.700 -0.631 0.000 1.028 105 T CA -0.366 61.493 62.100 -0.401 0.000 0.995 105 T CB 1.369 70.098 68.868 -0.233 0.000 1.051 105 T HN 0.770 nan 8.240 nan 0.000 0.470 106 Q N 2.585 121.874 119.800 -0.851 0.000 2.340 106 Q HA 0.356 4.697 4.340 0.001 0.000 0.276 106 Q C -1.746 173.899 176.000 -0.591 0.000 1.048 106 Q CA -0.553 54.715 55.803 -0.891 0.000 0.832 106 Q CB 2.487 30.225 28.738 -1.667 0.000 1.373 106 Q HN 0.856 nan 8.270 nan 0.000 0.409 107 E N 1.369 121.337 120.200 -0.387 0.000 2.187 107 E HA 0.533 4.884 4.350 0.001 0.000 0.268 107 E C -1.375 175.055 176.600 -0.284 0.000 0.896 107 E CA -0.350 55.880 56.400 -0.283 0.000 0.766 107 E CB 1.692 31.279 29.700 -0.189 0.000 1.142 107 E HN 0.492 nan 8.360 nan 0.000 0.408 108 T N 2.378 116.696 114.554 -0.393 0.000 2.812 108 T HA 0.445 4.796 4.350 0.001 0.000 0.282 108 T C -0.811 173.698 174.700 -0.319 0.000 0.990 108 T CA -0.682 61.156 62.100 -0.437 0.000 0.960 108 T CB 1.278 69.607 68.868 -0.898 0.000 0.948 108 T HN 0.495 nan 8.240 nan 0.000 0.438 109 S N 2.603 118.204 115.700 -0.165 0.000 2.627 109 S HA 0.851 5.322 4.470 0.001 0.000 0.283 109 S C -1.517 173.059 174.600 -0.040 0.000 1.127 109 S CA -0.989 57.159 58.200 -0.086 0.000 0.863 109 S CB 1.702 64.866 63.200 -0.061 0.000 1.121 109 S HN 0.487 nan 8.310 nan 0.000 0.479 110 L N 0.809 122.023 121.223 -0.014 0.000 2.362 110 L HA 0.608 4.949 4.340 0.001 0.000 0.275 110 L C -1.136 175.739 176.870 0.010 0.000 0.998 110 L CA -0.191 54.652 54.840 0.005 0.000 0.820 110 L CB 1.670 43.737 42.059 0.012 0.000 1.270 110 L HN 0.908 nan 8.230 nan 0.000 0.415 111 Q N 4.233 124.044 119.800 0.017 0.000 2.490 111 Q HA 0.569 4.910 4.340 0.001 0.000 0.255 111 Q C 0.404 176.420 176.000 0.027 0.000 0.997 111 Q CA 0.029 55.843 55.803 0.019 0.000 0.709 111 Q CB 1.620 30.368 28.738 0.016 0.000 1.255 111 Q HN 1.058 nan 8.270 nan 0.000 0.486 112 G N 3.028 111.845 108.800 0.027 0.000 2.609 112 G HA2 -0.363 3.597 3.960 0.001 0.000 0.288 112 G HA3 -0.363 3.597 3.960 0.001 0.000 0.288 112 G C 0.300 175.224 174.900 0.040 0.000 1.211 112 G CA 0.485 45.604 45.100 0.032 0.000 0.963 112 G HN 0.732 nan 8.290 nan 0.000 0.541 113 D N 0.133 120.562 120.400 0.048 0.000 2.395 113 D HA 0.266 4.907 4.640 0.001 0.000 0.213 113 D C 0.633 176.976 176.300 0.072 0.000 1.110 113 D CA 0.620 54.656 54.000 0.061 0.000 0.835 113 D CB -0.306 40.534 40.800 0.067 0.000 0.965 113 D HN 0.648 nan 8.370 nan 0.000 0.505 114 C N 1.788 121.125 119.300 0.062 0.000 2.255 114 C HA 0.546 5.007 4.460 0.001 0.000 0.326 114 C C 0.246 175.275 174.990 0.065 0.000 1.258 114 C CA -0.892 58.168 59.018 0.071 0.000 1.676 114 C CB -1.169 26.606 27.740 0.058 0.000 2.314 114 C HN 0.215 nan 8.230 nan 0.000 0.509 115 I N 7.825 128.449 120.570 0.090 0.000 2.322 115 I HA 0.227 4.398 4.170 0.001 0.000 0.292 115 I C 0.365 176.528 176.117 0.076 0.000 1.060 115 I CA 0.104 61.450 61.300 0.077 0.000 1.309 115 I CB 0.471 38.536 38.000 0.109 0.000 1.415 115 I HN 0.635 nan 8.210 nan 0.000 0.492 116 I N 6.154 126.745 120.570 0.035 0.000 2.359 116 I HA 0.480 4.651 4.170 0.001 0.000 0.294 116 I C -0.696 175.422 176.117 0.002 0.000 0.987 116 I CA 0.184 61.500 61.300 0.028 0.000 1.225 116 I CB 1.118 39.126 38.000 0.014 0.000 1.366 116 I HN 0.464 nan 8.210 nan 0.000 0.466 117 C N 5.769 125.085 119.300 0.028 0.000 2.369 117 C HA 0.578 5.039 4.460 0.001 0.000 0.322 117 C C -0.193 174.789 174.990 -0.013 0.000 1.258 117 C CA -0.785 58.238 59.018 0.008 0.000 1.487 117 C CB 0.807 28.601 27.740 0.091 0.000 2.165 117 C HN 0.757 nan 8.230 nan 0.000 0.483 118 K N 2.585 122.937 120.400 -0.080 0.000 2.483 118 K HA 0.662 4.983 4.320 0.001 0.000 0.256 118 K C -1.088 175.412 176.600 -0.167 0.000 0.961 118 K CA -0.274 55.956 56.287 -0.094 0.000 0.873 118 K CB 1.672 34.116 32.500 -0.093 0.000 1.107 118 K HN 0.519 nan 8.250 nan 0.000 0.432 119 V N 2.576 122.400 119.914 -0.151 0.000 2.513 119 V HA 0.445 4.566 4.120 0.001 0.000 0.299 119 V C -0.338 175.641 176.094 -0.192 0.000 1.035 119 V CA -1.006 61.161 62.300 -0.222 0.000 0.889 119 V CB 1.642 33.348 31.823 -0.194 0.000 0.988 119 V HN 0.624 nan 8.190 nan 0.000 0.440 120 K N 2.605 122.874 120.400 -0.217 0.000 2.324 120 K HA 0.824 5.145 4.320 0.001 0.000 0.253 120 K C -1.597 174.914 176.600 -0.147 0.000 0.932 120 K CA -0.708 55.473 56.287 -0.177 0.000 0.799 120 K CB 2.638 35.042 32.500 -0.160 0.000 1.154 120 K HN 0.445 nan 8.250 nan 0.000 0.425 121 V N 4.115 123.953 119.914 -0.126 0.000 2.709 121 V HA 0.481 4.602 4.120 0.001 0.000 0.308 121 V C -1.070 174.998 176.094 -0.044 0.000 1.062 121 V CA -0.861 61.412 62.300 -0.046 0.000 0.901 121 V CB 1.972 33.825 31.823 0.050 0.000 1.003 121 V HN 0.639 nan 8.190 nan 0.000 0.425 122 L N 3.933 125.156 121.223 -0.000 0.000 2.491 122 L HA 0.821 5.162 4.340 0.001 0.000 0.267 122 L C -0.000 176.896 176.870 0.044 0.000 0.971 122 L CA -0.152 54.688 54.840 -0.000 0.000 0.857 122 L CB 1.597 43.642 42.059 -0.022 0.000 1.226 122 L HN 0.797 nan 8.230 nan 0.000 0.408 123 G N 1.549 110.379 108.800 0.049 0.000 2.461 123 G HA2 0.676 4.637 3.960 0.001 0.000 0.323 123 G HA3 0.676 4.637 3.960 0.001 0.000 0.323 123 G C -0.652 174.321 174.900 0.121 0.000 1.229 123 G CA -0.186 45.010 45.100 0.159 0.000 0.941 123 G HN 0.498 nan 8.290 nan 0.000 0.477 124 T N -1.064 113.576 114.554 0.142 0.000 2.841 124 T HA 0.505 4.855 4.350 0.001 0.000 0.296 124 T C 0.344 175.019 174.700 -0.041 0.000 1.166 124 T CA -0.617 61.492 62.100 0.015 0.000 1.007 124 T CB 1.574 70.397 68.868 -0.074 0.000 1.253 124 T HN 0.580 nan 8.240 nan 0.000 0.511 125 N N -1.308 117.355 118.700 -0.061 0.000 2.800 125 N HA -0.141 4.600 4.740 0.001 0.000 0.250 125 N C -1.016 174.408 175.510 -0.142 0.000 1.078 125 N CA 0.696 53.688 53.050 -0.096 0.000 0.804 125 N CB -1.907 36.505 38.487 -0.125 0.000 1.135 125 N HN 0.603 nan 8.380 nan 0.000 0.565 126 F N 0.977 120.875 119.950 -0.087 0.000 2.504 126 F HA 0.250 4.779 4.527 0.003 0.000 0.369 126 F C -1.412 174.355 175.800 -0.054 0.000 1.082 126 F CA -1.812 56.130 58.000 -0.096 0.000 1.216 126 F CB 0.318 39.224 39.000 -0.155 0.000 1.108 126 F HN -0.155 nan 8.300 nan 0.000 0.554 127 P HA -0.017 nan 4.420 nan 0.000 0.261 127 P C 0.173 177.520 177.300 0.078 0.000 1.183 127 P CA 0.261 63.401 63.100 0.067 0.000 0.761 127 P CB 0.815 32.541 31.700 0.043 0.000 0.785 128 A N 4.201 127.063 122.820 0.072 0.000 1.986 128 A HA -0.230 4.091 4.320 0.001 0.000 0.220 128 A C 1.229 178.837 177.584 0.040 0.000 1.171 128 A CA 1.856 53.932 52.037 0.066 0.000 0.640 128 A CB -0.972 18.068 19.000 0.067 0.000 0.811 128 A HN 0.657 nan 8.150 nan 0.000 0.451 129 N N -1.054 117.665 118.700 0.032 0.000 2.234 129 N HA 0.330 5.071 4.740 0.001 0.000 0.227 129 N C 0.574 176.092 175.510 0.014 0.000 1.151 129 N CA 0.180 53.240 53.050 0.018 0.000 0.865 129 N CB 0.784 39.279 38.487 0.015 0.000 1.066 129 N HN 0.413 nan 8.380 nan 0.000 0.515 130 G N 1.178 109.991 108.800 0.023 0.000 2.580 130 G HA2 0.153 4.114 3.960 0.001 0.000 0.278 130 G HA3 0.153 4.114 3.960 0.001 0.000 0.278 130 G C -1.287 173.613 174.900 -0.000 0.000 1.212 130 G CA -0.983 44.129 45.100 0.019 0.000 0.939 130 G HN -0.092 nan 8.290 nan 0.000 0.513 131 P HA -0.094 nan 4.420 nan 0.000 0.218 131 P C 1.929 179.195 177.300 -0.055 0.000 1.149 131 P CA 0.574 63.654 63.100 -0.034 0.000 0.817 131 P CB 0.138 31.816 31.700 -0.038 0.000 0.785 132 V N 0.090 119.970 119.914 -0.056 0.000 2.270 132 V HA -0.196 3.925 4.120 0.001 0.000 0.245 132 V C 2.618 178.652 176.094 -0.100 0.000 1.043 132 V CA 1.774 64.008 62.300 -0.109 0.000 1.014 132 V CB -1.080 30.636 31.823 -0.179 0.000 0.645 132 V HN 0.027 nan 8.190 nan 0.000 0.447 133 M N -0.640 118.922 119.600 -0.063 0.000 2.476 133 M HA -0.019 4.462 4.480 0.001 0.000 0.262 133 M C 1.762 178.033 176.300 -0.048 0.000 1.079 133 M CA 1.189 56.464 55.300 -0.042 0.000 1.104 133 M CB -0.853 31.748 32.600 0.001 0.000 1.409 133 M HN 0.340 nan 8.290 nan 0.000 0.467 134 Q N 0.349 120.119 119.800 -0.050 0.000 2.247 134 Q HA 0.136 4.477 4.340 0.001 0.000 0.204 134 Q C -0.167 175.785 176.000 -0.079 0.000 0.872 134 Q CA 0.001 55.770 55.803 -0.055 0.000 0.951 134 Q CB 0.315 29.032 28.738 -0.035 0.000 1.099 134 Q HN 0.425 nan 8.270 nan 0.000 0.501 135 K N 0.918 121.256 120.400 -0.103 0.000 3.419 135 K HA -0.191 4.130 4.320 0.001 0.000 0.272 135 K C -0.170 176.380 176.600 -0.085 0.000 0.973 135 K CA 0.513 56.722 56.287 -0.129 0.000 0.749 135 K CB -0.902 31.476 32.500 -0.203 0.000 1.403 135 K HN 0.124 nan 8.250 nan 0.000 0.456 136 K N 0.640 120.998 120.400 -0.069 0.000 2.758 136 K HA 0.037 4.358 4.320 0.001 0.000 0.208 136 K C 0.198 176.760 176.600 -0.064 0.000 1.091 136 K CA 0.072 56.327 56.287 -0.054 0.000 1.059 136 K CB 0.933 33.405 32.500 -0.046 0.000 0.801 136 K HN 0.425 nan 8.250 nan 0.000 0.470 137 T N -2.882 111.630 114.554 -0.071 0.000 2.929 137 T HA 0.284 4.635 4.350 0.001 0.000 0.284 137 T C 0.534 175.198 174.700 -0.060 0.000 1.014 137 T CA -0.696 61.345 62.100 -0.099 0.000 1.051 137 T CB 1.482 70.263 68.868 -0.145 0.000 1.028 137 T HN 0.135 nan 8.240 nan 0.000 0.485 138 C N 1.938 121.188 119.300 -0.084 0.000 2.859 138 C HA 0.813 5.274 4.460 0.001 0.000 0.256 138 C C 1.274 176.251 174.990 -0.021 0.000 1.660 138 C CA -0.181 58.817 59.018 -0.033 0.000 1.755 138 C CB -1.340 26.375 27.740 -0.042 0.000 3.127 138 C HN 1.521 nan 8.230 nan 0.000 0.494 139 G N 0.340 109.108 108.800 -0.054 0.000 2.699 139 G HA2 -0.107 3.854 3.960 0.001 0.000 0.686 139 G HA3 -0.107 3.854 3.960 0.001 0.000 0.686 139 G C -0.902 173.959 174.900 -0.064 0.000 1.301 139 G CA -0.923 44.178 45.100 0.002 0.000 0.816 139 G HN 0.376 nan 8.290 nan 0.000 0.595 140 W N 0.946 122.303 121.300 0.096 0.000 2.313 140 W HA 0.583 5.243 4.660 0.000 0.000 0.328 140 W C 0.982 177.572 176.519 0.119 0.000 1.197 140 W CA -0.506 56.907 57.345 0.114 0.000 1.235 140 W CB 0.737 30.251 29.460 0.089 0.000 1.158 140 W HN 0.544 nan 8.180 nan 0.000 0.578 141 E N 3.039 123.473 120.200 0.391 0.000 2.392 141 E HA 0.131 4.482 4.350 0.001 0.000 0.256 141 E C -1.842 174.909 176.600 0.251 0.000 1.145 141 E CA -1.325 55.239 56.400 0.274 0.000 0.929 141 E CB -0.276 29.560 29.700 0.228 0.000 0.998 141 E HN 0.083 nan 8.360 nan 0.000 0.442 142 P HA 0.012 nan 4.420 nan 0.000 0.272 142 P C -0.591 176.789 177.300 0.133 0.000 1.230 142 P CA -0.024 63.162 63.100 0.144 0.000 0.788 142 P CB 0.750 32.517 31.700 0.112 0.000 0.949 143 S N -0.255 115.515 115.700 0.118 0.000 2.638 143 S HA 0.632 5.103 4.470 0.001 0.000 0.274 143 S C -0.896 173.759 174.600 0.091 0.000 1.157 143 S CA -0.664 57.593 58.200 0.094 0.000 0.826 143 S CB 1.246 64.491 63.200 0.075 0.000 1.139 143 S HN 0.328 nan 8.310 nan 0.000 0.474 144 T N 1.349 115.942 114.554 0.064 0.000 2.786 144 T HA 0.533 4.884 4.350 0.001 0.000 0.283 144 T C -0.861 173.849 174.700 0.016 0.000 0.992 144 T CA -0.406 61.706 62.100 0.020 0.000 0.954 144 T CB 1.255 70.125 68.868 0.003 0.000 0.934 144 T HN 0.695 nan 8.240 nan 0.000 0.440 145 E N 1.896 122.098 120.200 0.002 0.000 2.204 145 E HA 0.441 4.792 4.350 0.001 0.000 0.276 145 E C -0.674 175.915 176.600 -0.019 0.000 0.974 145 E CA -0.612 55.773 56.400 -0.026 0.000 0.815 145 E CB 0.889 30.540 29.700 -0.081 0.000 1.119 145 E HN 0.433 nan 8.360 nan 0.000 0.393 146 T N 2.793 117.311 114.554 -0.061 0.000 2.744 146 T HA 0.274 4.625 4.350 0.001 0.000 0.291 146 T C -0.626 173.861 174.700 -0.355 0.000 0.957 146 T CA -0.578 61.416 62.100 -0.177 0.000 1.002 146 T CB 0.852 69.677 68.868 -0.072 0.000 0.919 146 T HN 0.177 nan 8.240 nan 0.000 0.468 147 V N 6.037 125.599 119.914 -0.587 0.000 2.348 147 V HA 0.410 4.530 4.120 0.001 0.000 0.270 147 V C 0.010 175.801 176.094 -0.504 0.000 1.037 147 V CA -0.609 61.309 62.300 -0.637 0.000 0.872 147 V CB 0.272 31.470 31.823 -1.042 0.000 1.002 147 V HN 0.771 nan 8.190 nan 0.000 0.464 148 I N 7.878 128.243 120.570 -0.340 0.000 2.389 148 I HA 0.417 4.588 4.170 0.001 0.000 0.288 148 I C -2.309 173.677 176.117 -0.219 0.000 0.999 148 I CA -2.203 58.950 61.300 -0.245 0.000 1.129 148 I CB 2.432 40.322 38.000 -0.182 0.000 1.288 148 I HN 0.391 nan 8.210 nan 0.000 0.444 149 P HA 0.218 nan 4.420 nan 0.000 0.276 149 P C -0.893 176.336 177.300 -0.117 0.000 1.230 149 P CA -0.406 62.600 63.100 -0.156 0.000 0.776 149 P CB 1.073 32.714 31.700 -0.099 0.000 0.888 150 R N 3.461 123.894 120.500 -0.111 0.000 2.542 150 R HA 0.095 4.436 4.340 0.001 0.000 0.284 150 R C -0.772 175.498 176.300 -0.051 0.000 1.167 150 R CA -0.395 55.660 56.100 -0.074 0.000 1.000 150 R CB 0.862 31.118 30.300 -0.075 0.000 1.229 150 R HN 0.670 nan 8.270 nan 0.000 0.416 151 D N 3.637 124.018 120.400 -0.032 0.000 3.126 151 D HA -0.238 4.403 4.640 0.001 0.000 0.197 151 D C 0.627 176.928 176.300 0.002 0.000 1.254 151 D CA 1.641 55.634 54.000 -0.013 0.000 0.785 151 D CB -0.834 39.961 40.800 -0.008 0.000 0.861 151 D HN 0.995 nan 8.370 nan 0.000 0.392 152 G N 0.447 109.252 108.800 0.009 0.000 2.245 152 G HA2 -0.167 3.794 3.960 0.001 0.000 0.264 152 G HA3 -0.167 3.794 3.960 0.001 0.000 0.264 152 G C 0.616 175.566 174.900 0.084 0.000 0.985 152 G CA 0.755 45.882 45.100 0.045 0.000 0.625 152 G HN 1.367 nan 8.290 nan 0.000 0.536 153 G N -1.411 107.393 108.800 0.007 0.000 3.247 153 G HA2 0.757 4.718 3.960 0.001 0.000 0.226 153 G HA3 0.757 4.718 3.960 0.001 0.000 0.226 153 G C -1.585 173.121 174.900 -0.324 0.000 1.220 153 G CA -0.578 44.472 45.100 -0.083 0.000 0.875 153 G HN 0.703 nan 8.290 nan 0.000 0.606 154 L N -0.421 120.573 121.223 -0.381 0.000 2.370 154 L HA 0.705 5.046 4.340 0.001 0.000 0.266 154 L C -1.150 175.665 176.870 -0.092 0.000 1.002 154 L CA -0.754 53.867 54.840 -0.367 0.000 0.818 154 L CB 2.003 43.642 42.059 -0.700 0.000 1.325 154 L HN 0.467 nan 8.230 nan 0.000 0.418 155 L N 3.468 124.625 121.223 -0.110 0.000 2.325 155 L HA 0.704 5.044 4.340 0.001 0.000 0.281 155 L C -1.591 175.230 176.870 -0.081 0.000 1.004 155 L CA -0.249 54.559 54.840 -0.053 0.000 0.823 155 L CB 1.381 43.394 42.059 -0.076 0.000 1.236 155 L HN 0.409 nan 8.230 nan 0.000 0.415 156 L N 5.676 126.890 121.223 -0.014 0.000 2.333 156 L HA 0.639 4.980 4.340 0.001 0.000 0.280 156 L C -0.266 176.557 176.870 -0.079 0.000 1.004 156 L CA -0.127 54.672 54.840 -0.070 0.000 0.820 156 L CB 1.732 43.793 42.059 0.004 0.000 1.247 156 L HN 0.576 nan 8.230 nan 0.000 0.416 157 R N 1.616 122.056 120.500 -0.100 0.000 2.621 157 R HA 0.677 5.018 4.340 0.001 0.000 0.292 157 R C -1.491 174.777 176.300 -0.052 0.000 0.969 157 R CA -0.851 55.205 56.100 -0.074 0.000 0.887 157 R CB 2.188 32.444 30.300 -0.073 0.000 1.180 157 R HN 0.472 nan 8.270 nan 0.000 0.450 158 D N -0.163 120.217 120.400 -0.033 0.000 2.602 158 D HA 0.186 4.826 4.640 0.001 0.000 0.236 158 D C -1.294 175.041 176.300 0.059 0.000 1.209 158 D CA -0.236 53.754 54.000 -0.017 0.000 0.831 158 D CB 2.595 43.333 40.800 -0.103 0.000 1.478 158 D HN 0.345 nan 8.370 nan 0.000 0.438 159 T N 2.057 116.651 114.554 0.067 0.000 3.401 159 T HA 0.455 4.806 4.350 0.001 0.000 0.341 159 T C -2.637 172.062 174.700 -0.001 0.000 1.674 159 T CA -1.348 60.786 62.100 0.055 0.000 1.600 159 T CB 0.301 69.253 68.868 0.141 0.000 0.974 159 T HN 0.171 nan 8.240 nan 0.000 0.672 160 P HA 0.465 nan 4.420 nan 0.000 0.271 160 P C -0.911 176.576 177.300 0.312 0.000 1.218 160 P CA -0.366 62.815 63.100 0.134 0.000 0.780 160 P CB 0.922 32.616 31.700 -0.010 0.000 0.901 161 A N 3.245 126.282 122.820 0.361 0.000 2.303 161 A HA 0.506 4.827 4.320 0.001 0.000 0.320 161 A C -0.807 176.983 177.584 0.342 0.000 1.192 161 A CA -0.697 51.508 52.037 0.281 0.000 0.821 161 A CB 0.446 19.488 19.000 0.069 0.000 1.188 161 A HN 0.536 nan 8.150 nan 0.000 0.492 162 L N 3.698 124.943 121.223 0.036 0.000 2.264 162 L HA 0.532 4.873 4.340 0.001 0.000 0.289 162 L C 0.024 176.800 176.870 -0.157 0.000 1.044 162 L CA -0.223 54.365 54.840 -0.420 0.000 0.807 162 L CB 0.647 42.111 42.059 -0.992 0.000 1.192 162 L HN 0.773 nan 8.230 nan 0.000 0.425 163 M N 5.656 125.166 119.600 -0.150 0.000 2.245 163 M HA 0.267 4.748 4.480 0.001 0.000 0.344 163 M C -0.650 175.518 176.300 -0.221 0.000 1.170 163 M CA 0.498 55.660 55.300 -0.230 0.000 1.135 163 M CB 0.500 33.013 32.600 -0.145 0.000 1.574 163 M HN 0.503 nan 8.290 nan 0.000 0.452 164 L N 1.108 122.189 121.223 -0.237 0.000 2.319 164 L HA 0.534 4.875 4.340 0.001 0.000 0.267 164 L C 1.028 177.826 176.870 -0.120 0.000 1.011 164 L CA -0.698 54.050 54.840 -0.152 0.000 0.818 164 L CB 1.616 43.601 42.059 -0.123 0.000 1.316 164 L HN 0.861 nan 8.230 nan 0.000 0.432 165 A N 0.588 123.360 122.820 -0.080 0.000 1.972 165 A HA -0.187 4.134 4.320 0.001 0.000 0.219 165 A C 1.521 179.073 177.584 -0.053 0.000 1.169 165 A CA 1.756 53.759 52.037 -0.057 0.000 0.635 165 A CB -0.599 18.378 19.000 -0.039 0.000 0.810 165 A HN 0.937 nan 8.150 nan 0.000 0.446 166 D N -2.032 118.335 120.400 -0.056 0.000 2.378 166 D HA 0.233 4.874 4.640 0.001 0.000 0.227 166 D C 1.199 177.467 176.300 -0.053 0.000 1.012 166 D CA 1.083 55.056 54.000 -0.045 0.000 0.905 166 D CB -0.585 40.194 40.800 -0.035 0.000 0.895 166 D HN 0.803 nan 8.370 nan 0.000 0.532 167 G N -1.216 107.534 108.800 -0.083 0.000 2.194 167 G HA2 -0.157 3.804 3.960 0.001 0.000 0.236 167 G HA3 -0.157 3.804 3.960 0.001 0.000 0.236 167 G C 0.647 175.460 174.900 -0.145 0.000 0.987 167 G CA 0.140 45.182 45.100 -0.097 0.000 0.635 167 G HN 0.815 nan 8.290 nan 0.000 0.520 168 G N -1.042 107.672 108.800 -0.144 0.000 2.543 168 G HA2 0.634 4.595 3.960 0.001 0.000 0.267 168 G HA3 0.634 4.595 3.960 0.001 0.000 0.267 168 G C -0.638 174.067 174.900 -0.324 0.000 1.406 168 G CA -0.416 44.608 45.100 -0.127 0.000 1.048 168 G HN 0.524 nan 8.290 nan 0.000 0.548 169 H N -2.109 116.953 119.070 -0.013 0.000 2.768 169 H HA 0.547 5.104 4.556 0.001 0.000 0.371 169 H C -1.173 174.145 175.328 -0.018 0.000 1.151 169 H CA -0.528 55.509 56.048 -0.019 0.000 1.165 169 H CB 2.404 32.164 29.762 -0.004 0.000 1.722 169 H HN 0.383 nan 8.280 nan 0.000 0.543 170 L N 2.567 123.845 121.223 0.092 0.000 2.319 170 L HA 0.494 4.834 4.340 0.001 0.000 0.281 170 L C -0.499 176.429 176.870 0.096 0.000 1.005 170 L CA -0.321 54.567 54.840 0.080 0.000 0.828 170 L CB 0.972 43.073 42.059 0.070 0.000 1.227 170 L HN 0.742 nan 8.230 nan 0.000 0.415 171 S N 3.715 119.445 115.700 0.051 0.000 2.617 171 S HA 0.805 5.276 4.470 0.001 0.000 0.283 171 S C -0.104 174.413 174.600 -0.137 0.000 1.189 171 S CA -0.508 57.677 58.200 -0.025 0.000 1.036 171 S CB 1.316 64.440 63.200 -0.127 0.000 1.014 171 S HN 0.940 nan 8.310 nan 0.000 0.522 172 C N 0.922 120.082 119.300 -0.233 0.000 2.994 172 C HA 0.836 5.297 4.460 0.001 0.000 0.304 172 C C -0.973 173.766 174.990 -0.418 0.000 1.273 172 C CA -1.399 57.354 59.018 -0.441 0.000 1.537 172 C CB -0.219 27.005 27.740 -0.860 0.000 2.001 172 C HN 0.819 nan 8.230 nan 0.000 0.471 173 F N 2.113 121.969 119.950 -0.156 0.000 2.408 173 F HA 0.649 5.176 4.527 0.000 0.000 0.344 173 F C 0.694 176.397 175.800 -0.162 0.000 1.112 173 F CA -0.543 57.382 58.000 -0.126 0.000 1.096 173 F CB 1.437 40.387 39.000 -0.083 0.000 1.129 173 F HN 0.378 nan 8.300 nan 0.000 0.486 174 M N 3.509 123.133 119.600 0.039 0.000 2.311 174 M HA 0.333 4.814 4.480 0.001 0.000 0.325 174 M C -1.019 175.247 176.300 -0.056 0.000 1.061 174 M CA -0.429 54.822 55.300 -0.081 0.000 0.957 174 M CB 2.055 34.516 32.600 -0.231 0.000 1.646 174 M HN 0.553 nan 8.290 nan 0.000 0.434 175 E N 2.601 122.769 120.200 -0.053 0.000 2.220 175 E HA 0.369 4.720 4.350 0.001 0.000 0.256 175 E C -1.167 175.403 176.600 -0.050 0.000 0.881 175 E CA -0.384 55.985 56.400 -0.053 0.000 0.766 175 E CB 2.125 31.798 29.700 -0.045 0.000 1.187 175 E HN 0.500 nan 8.360 nan 0.000 0.419 176 T N 1.692 116.208 114.554 -0.063 0.000 2.792 176 T HA 0.372 4.723 4.350 0.001 0.000 0.280 176 T C 0.040 174.698 174.700 -0.071 0.000 0.990 176 T CA -0.799 61.247 62.100 -0.090 0.000 0.960 176 T CB 1.400 70.160 68.868 -0.180 0.000 0.939 176 T HN 0.428 nan 8.240 nan 0.000 0.439 177 T N 0.745 115.239 114.554 -0.099 0.000 2.859 177 T HA 0.708 5.059 4.350 0.001 0.000 0.281 177 T C -1.135 173.492 174.700 -0.122 0.000 1.005 177 T CA -0.721 61.355 62.100 -0.040 0.000 1.025 177 T CB 0.681 69.547 68.868 -0.002 0.000 0.977 177 T HN 0.457 nan 8.240 nan 0.000 0.458 178 Y N 0.780 121.126 120.300 0.076 0.000 2.409 178 Y HA 0.665 5.217 4.550 0.002 0.000 0.343 178 Y C 0.288 176.289 175.900 0.169 0.000 0.973 178 Y CA -1.007 57.201 58.100 0.180 0.000 1.064 178 Y CB 2.355 40.839 38.460 0.039 0.000 1.207 178 Y HN 0.697 nan 8.280 nan 0.000 0.452 179 K N 2.329 123.008 120.400 0.465 0.000 2.565 179 K HA 0.469 4.790 4.320 0.001 0.000 0.249 179 K C -1.233 175.614 176.600 0.412 0.000 0.958 179 K CA -0.474 56.032 56.287 0.365 0.000 0.806 179 K CB 1.246 33.870 32.500 0.206 0.000 1.194 179 K HN 0.776 nan 8.250 nan 0.000 0.434 180 S N 2.686 118.601 115.700 0.359 0.000 2.585 180 S HA 0.264 4.734 4.470 0.001 0.000 0.277 180 S C 0.823 175.498 174.600 0.125 0.000 1.241 180 S CA -0.657 57.663 58.200 0.199 0.000 1.041 180 S CB 1.941 65.105 63.200 -0.061 0.000 0.987 180 S HN 0.645 nan 8.310 nan 0.000 0.512 181 K N 1.169 121.628 120.400 0.098 0.000 2.097 181 K HA 0.061 4.382 4.320 0.001 0.000 0.206 181 K C 0.369 176.987 176.600 0.030 0.000 1.049 181 K CA 1.254 57.575 56.287 0.056 0.000 0.933 181 K CB -0.008 32.517 32.500 0.042 0.000 0.717 181 K HN 0.580 nan 8.250 nan 0.000 0.442 182 K N 0.362 120.768 120.400 0.009 0.000 2.221 182 K HA 0.187 4.508 4.320 0.001 0.000 0.243 182 K C -0.803 175.782 176.600 -0.025 0.000 0.968 182 K CA -0.892 55.390 56.287 -0.009 0.000 0.846 182 K CB 1.745 34.233 32.500 -0.019 0.000 1.141 182 K HN -0.200 nan 8.250 nan 0.000 0.434 183 E N 1.323 121.514 120.200 -0.016 0.000 2.376 183 E HA 0.126 4.477 4.350 0.001 0.000 0.266 183 E C -1.240 175.334 176.600 -0.043 0.000 1.009 183 E CA 0.031 56.423 56.400 -0.013 0.000 0.902 183 E CB 0.693 30.392 29.700 -0.002 0.000 0.972 183 E HN 0.219 nan 8.360 nan 0.000 0.439 184 V N 4.667 124.552 119.914 -0.048 0.000 3.040 184 V HA 0.295 4.416 4.120 0.001 0.000 0.312 184 V C -0.314 175.763 176.094 -0.028 0.000 1.115 184 V CA -1.071 61.172 62.300 -0.096 0.000 0.998 184 V CB 2.274 33.928 31.823 -0.282 0.000 1.042 184 V HN 0.547 nan 8.190 nan 0.000 0.433 185 K N 2.895 123.276 120.400 -0.032 0.000 2.310 185 K HA 0.302 4.623 4.320 0.001 0.000 0.290 185 K C -0.903 175.707 176.600 0.017 0.000 1.077 185 K CA -0.409 55.878 56.287 0.000 0.000 0.922 185 K CB 0.490 32.994 32.500 0.006 0.000 1.057 185 K HN 0.347 nan 8.250 nan 0.000 0.479 186 L N 7.145 128.391 121.223 0.037 0.000 2.426 186 L HA 0.231 4.572 4.340 0.001 0.000 0.271 186 L C -1.670 175.213 176.870 0.021 0.000 1.169 186 L CA -1.321 53.542 54.840 0.038 0.000 0.836 186 L CB 0.220 42.287 42.059 0.013 0.000 1.112 186 L HN 0.543 nan 8.230 nan 0.000 0.465 187 P HA 0.230 nan 4.420 nan 0.000 0.278 187 P C -0.812 176.538 177.300 0.083 0.000 1.266 187 P CA -0.709 62.425 63.100 0.057 0.000 0.807 187 P CB 0.840 32.598 31.700 0.097 0.000 1.094 188 E N -0.329 119.955 120.200 0.141 0.000 2.342 188 E HA 0.269 4.620 4.350 0.001 0.000 0.257 188 E C 0.018 176.740 176.600 0.204 0.000 1.150 188 E CA -1.025 55.464 56.400 0.148 0.000 0.926 188 E CB 0.371 30.181 29.700 0.183 0.000 1.074 188 E HN 0.344 nan 8.360 nan 0.000 0.449 189 L N 2.232 123.504 121.223 0.082 0.000 2.540 189 L HA 0.025 4.366 4.340 0.001 0.000 0.276 189 L C -0.288 176.589 176.870 0.011 0.000 1.212 189 L CA 0.629 55.432 54.840 -0.062 0.000 0.893 189 L CB -0.195 41.774 42.059 -0.150 0.000 1.138 189 L HN 0.668 nan 8.230 nan 0.000 0.491 190 H N 1.839 120.695 119.070 -0.355 0.000 2.984 190 H HA 0.638 5.195 4.556 0.002 0.000 0.277 190 H C -1.685 173.182 175.328 -0.767 0.000 1.502 190 H CA -1.148 54.629 56.048 -0.452 0.000 1.195 190 H CB 0.691 30.285 29.762 -0.280 0.000 1.866 190 H HN 0.298 nan 8.280 nan 0.000 0.594 191 F N -0.677 119.267 119.950 -0.011 0.000 2.563 191 F HA 0.440 4.967 4.527 0.001 0.000 0.316 191 F C -0.182 175.576 175.800 -0.070 0.000 1.076 191 F CA -0.669 57.230 58.000 -0.167 0.000 0.921 191 F CB 2.111 40.971 39.000 -0.232 0.000 1.209 191 F HN 0.462 nan 8.300 nan 0.000 0.462 192 H N 1.426 120.409 119.070 -0.145 0.000 2.459 192 H HA 0.331 4.888 4.556 0.002 0.000 0.332 192 H C -0.881 174.275 175.328 -0.286 0.000 1.094 192 H CA -0.860 55.084 56.048 -0.173 0.000 1.224 192 H CB 1.201 30.895 29.762 -0.115 0.000 1.449 192 H HN 0.492 nan 8.280 nan 0.000 0.484 193 H N 4.602 123.730 119.070 0.097 0.000 2.581 193 H HA 0.164 4.721 4.556 0.002 0.000 0.308 193 H C -0.422 174.919 175.328 0.021 0.000 1.040 193 H CA -0.623 55.456 56.048 0.051 0.000 1.231 193 H CB 1.075 30.853 29.762 0.027 0.000 1.396 193 H HN 0.286 nan 8.280 nan 0.000 0.467 194 L N 2.451 123.745 121.223 0.118 0.000 2.331 194 L HA 0.534 4.875 4.340 0.001 0.000 0.275 194 L C 0.501 177.420 176.870 0.082 0.000 1.022 194 L CA -0.600 54.281 54.840 0.068 0.000 0.812 194 L CB 1.932 44.019 42.059 0.047 0.000 1.257 194 L HN 0.477 nan 8.230 nan 0.000 0.435 195 R N 3.031 123.568 120.500 0.061 0.000 2.518 195 R HA 0.512 4.852 4.340 0.001 0.000 0.296 195 R C -1.372 174.966 176.300 0.063 0.000 1.080 195 R CA -0.364 55.785 56.100 0.083 0.000 0.922 195 R CB 1.824 32.181 30.300 0.093 0.000 1.184 195 R HN 0.772 nan 8.270 nan 0.000 0.445 196 M N 3.922 123.575 119.600 0.088 0.000 2.181 196 M HA 0.397 4.878 4.480 0.001 0.000 0.323 196 M C -1.419 174.965 176.300 0.141 0.000 1.004 196 M CA -0.207 55.137 55.300 0.074 0.000 0.941 196 M CB 1.525 34.145 32.600 0.033 0.000 1.579 196 M HN 0.564 nan 8.290 nan 0.000 0.427 197 E N 3.760 124.049 120.200 0.147 0.000 2.272 197 E HA 0.357 4.708 4.350 0.001 0.000 0.269 197 E C -1.398 175.292 176.600 0.150 0.000 0.877 197 E CA -0.909 55.589 56.400 0.162 0.000 0.755 197 E CB 2.371 32.163 29.700 0.154 0.000 1.192 197 E HN 0.547 nan 8.360 nan 0.000 0.422 198 K N 3.266 123.750 120.400 0.141 0.000 2.273 198 K HA 0.221 4.542 4.320 0.001 0.000 0.287 198 K C 0.671 177.289 176.600 0.031 0.000 1.089 198 K CA -0.041 56.303 56.287 0.096 0.000 0.909 198 K CB 0.763 33.333 32.500 0.117 0.000 1.123 198 K HN 0.419 nan 8.250 nan 0.000 0.473 199 L N 1.443 122.670 121.223 0.007 0.000 2.162 199 L HA -0.003 4.338 4.340 0.001 0.000 0.205 199 L C 0.642 177.468 176.870 -0.072 0.000 1.086 199 L CA 0.757 55.580 54.840 -0.027 0.000 0.778 199 L CB -0.057 41.983 42.059 -0.032 0.000 0.928 199 L HN 0.600 nan 8.230 nan 0.000 0.446 200 N N -0.445 118.190 118.700 -0.108 0.000 2.264 200 N HA 0.502 5.243 4.740 0.001 0.000 0.288 200 N C -1.391 173.964 175.510 -0.258 0.000 1.094 200 N CA -0.357 52.596 53.050 -0.162 0.000 0.817 200 N CB 3.123 41.525 38.487 -0.142 0.000 1.604 200 N HN -0.117 nan 8.380 nan 0.000 0.473 201 I N 1.402 121.768 120.570 -0.340 0.000 2.447 201 I HA 0.177 4.348 4.170 0.001 0.000 0.287 201 I C 0.657 176.466 176.117 -0.513 0.000 1.023 201 I CA -0.637 60.321 61.300 -0.570 0.000 1.083 201 I CB 1.802 39.314 38.000 -0.814 0.000 1.245 201 I HN 0.452 nan 8.210 nan 0.000 0.434 202 S N 2.139 117.551 115.700 -0.480 0.000 2.579 202 S HA 0.033 4.504 4.470 0.001 0.000 0.275 202 S C 0.704 175.075 174.600 -0.383 0.000 1.345 202 S CA -0.349 57.647 58.200 -0.340 0.000 1.031 202 S CB 1.260 64.317 63.200 -0.237 0.000 0.892 202 S HN 0.719 nan 8.310 nan 0.000 0.529 203 D N 0.598 120.854 120.400 -0.240 0.000 2.218 203 D HA -0.118 4.522 4.640 0.001 0.000 0.204 203 D C 1.122 177.345 176.300 -0.129 0.000 0.976 203 D CA 1.594 55.482 54.000 -0.187 0.000 0.853 203 D CB -0.053 40.679 40.800 -0.114 0.000 0.939 203 D HN 0.788 nan 8.370 nan 0.000 0.481 204 D N -2.167 118.177 120.400 -0.092 0.000 2.363 204 D HA -0.067 4.573 4.640 0.001 0.000 0.214 204 D C 0.058 176.423 176.300 0.109 0.000 1.093 204 D CA -0.422 53.583 54.000 0.008 0.000 0.837 204 D CB -1.129 39.674 40.800 0.004 0.000 0.948 204 D HN 0.360 nan 8.370 nan 0.000 0.507 205 W N 1.469 122.705 121.300 -0.105 0.000 5.121 205 W HA -0.272 4.390 4.660 0.003 0.000 0.372 205 W C 1.277 177.714 176.519 -0.138 0.000 1.394 205 W CA 0.815 58.075 57.345 -0.143 0.000 0.885 205 W CB -1.551 27.824 29.460 -0.141 0.000 2.520 205 W HN 0.304 nan 8.180 nan 0.000 1.455 206 K N -1.725 118.703 120.400 0.046 0.000 2.370 206 K HA 0.272 4.593 4.320 0.001 0.000 0.194 206 K C 0.546 177.128 176.600 -0.031 0.000 1.070 206 K CA 0.830 57.134 56.287 0.029 0.000 0.998 206 K CB 0.579 33.092 32.500 0.021 0.000 0.911 206 K HN -0.025 nan 8.250 nan 0.000 0.533 207 T N 1.259 115.743 114.554 -0.116 0.000 2.886 207 T HA 0.445 4.796 4.350 0.001 0.000 0.292 207 T C -1.754 172.778 174.700 -0.280 0.000 1.012 207 T CA -0.749 61.256 62.100 -0.160 0.000 0.982 207 T CB 2.212 71.005 68.868 -0.124 0.000 1.018 207 T HN 0.048 nan 8.240 nan 0.000 0.451 208 V N 2.387 122.120 119.914 -0.301 0.000 2.733 208 V HA 0.573 4.694 4.120 0.001 0.000 0.306 208 V C -1.146 174.805 176.094 -0.238 0.000 1.084 208 V CA -0.731 61.346 62.300 -0.371 0.000 0.905 208 V CB 1.879 33.307 31.823 -0.657 0.000 1.010 208 V HN 0.967 nan 8.190 nan 0.000 0.424 209 E N 5.094 125.188 120.200 -0.176 0.000 2.146 209 E HA 0.436 4.787 4.350 0.001 0.000 0.282 209 E C -0.823 175.751 176.600 -0.043 0.000 0.989 209 E CA -0.422 55.919 56.400 -0.098 0.000 0.799 209 E CB 1.332 30.981 29.700 -0.084 0.000 1.088 209 E HN 0.791 nan 8.360 nan 0.000 0.397 210 Q N 3.474 123.270 119.800 -0.006 0.000 2.340 210 Q HA 0.242 4.583 4.340 0.001 0.000 0.268 210 Q C -1.678 174.375 176.000 0.088 0.000 1.031 210 Q CA -0.839 55.000 55.803 0.060 0.000 0.804 210 Q CB 1.459 30.245 28.738 0.080 0.000 1.286 210 Q HN 0.651 nan 8.270 nan 0.000 0.448 211 H N 1.763 120.838 119.070 0.008 0.000 2.622 211 H HA 0.539 5.096 4.556 0.002 0.000 0.363 211 H C -1.688 173.647 175.328 0.012 0.000 1.151 211 H CA -0.437 55.606 56.048 -0.009 0.000 1.184 211 H CB 1.831 31.584 29.762 -0.014 0.000 1.643 211 H HN 0.657 nan 8.280 nan 0.000 0.531 212 E N 2.746 122.483 120.200 -0.772 0.000 2.308 212 E HA 0.448 4.799 4.350 0.001 0.000 0.275 212 E C -1.513 174.760 176.600 -0.545 0.000 0.890 212 E CA -0.786 55.330 56.400 -0.475 0.000 0.754 212 E CB 1.591 31.177 29.700 -0.190 0.000 1.207 212 E HN 0.612 nan 8.360 nan 0.000 0.426 213 S N 2.025 117.574 115.700 -0.251 0.000 2.502 213 S HA 0.576 5.047 4.470 0.001 0.000 0.304 213 S C -1.162 173.416 174.600 -0.036 0.000 1.097 213 S CA -0.660 57.483 58.200 -0.095 0.000 1.045 213 S CB 1.699 64.915 63.200 0.027 0.000 1.019 213 S HN 0.339 nan 8.310 nan 0.000 0.481 214 V N 3.165 123.060 119.914 -0.033 0.000 2.638 214 V HA 0.579 4.700 4.120 0.001 0.000 0.306 214 V C -0.812 175.239 176.094 -0.072 0.000 1.052 214 V CA -0.687 61.572 62.300 -0.070 0.000 0.885 214 V CB 1.928 33.658 31.823 -0.155 0.000 0.999 214 V HN 0.673 nan 8.190 nan 0.000 0.424 215 V N 3.509 123.393 119.914 -0.050 0.000 2.444 215 V HA 0.785 4.906 4.120 0.001 0.000 0.294 215 V C 0.313 176.360 176.094 -0.078 0.000 1.022 215 V CA -0.565 61.712 62.300 -0.037 0.000 0.850 215 V CB 1.742 33.594 31.823 0.049 0.000 0.992 215 V HN 1.010 nan 8.190 nan 0.000 0.426 216 A N 3.672 126.327 122.820 -0.274 0.000 2.301 216 A HA 0.906 5.227 4.320 0.001 0.000 0.312 216 A C 0.005 177.479 177.584 -0.183 0.000 1.182 216 A CA -0.258 51.566 52.037 -0.355 0.000 0.826 216 A CB 1.340 19.633 19.000 -1.177 0.000 1.134 216 A HN 0.949 nan 8.150 nan 0.000 0.501 217 S N 0.860 116.560 115.700 0.000 0.000 2.565 217 S HA 0.549 5.020 4.470 0.001 0.000 0.274 217 S C -1.070 173.644 174.600 0.190 0.000 1.144 217 S CA -0.608 57.622 58.200 0.051 0.000 0.849 217 S CB 0.358 63.669 63.200 0.185 0.000 1.103 217 S HN 0.552 nan 8.310 nan 0.000 0.455 218 Y N 1.282 121.727 120.300 0.241 0.000 2.258 218 Y HA 0.315 4.866 4.550 0.001 0.000 0.345 218 Y C 1.477 177.590 175.900 0.354 0.000 1.303 218 Y CA 0.316 58.602 58.100 0.311 0.000 1.537 218 Y CB 0.443 39.016 38.460 0.189 0.000 1.383 218 Y HN 0.634 nan 8.280 nan 0.000 0.606 219 S N 0.648 116.685 115.700 0.561 0.000 2.560 219 S HA -0.054 4.417 4.470 0.001 0.000 0.284 219 S C 0.744 175.457 174.600 0.189 0.000 1.327 219 S CA -0.662 57.702 58.200 0.273 0.000 1.055 219 S CB 0.637 63.965 63.200 0.213 0.000 0.868 219 S HN 0.629 nan 8.310 nan 0.000 0.506 220 Q N 2.238 122.100 119.800 0.104 0.000 2.435 220 Q HA 0.080 4.421 4.340 0.001 0.000 0.207 220 Q C 0.151 176.181 176.000 0.051 0.000 0.956 220 Q CA 0.342 56.187 55.803 0.070 0.000 0.917 220 Q CB -0.031 28.723 28.738 0.027 0.000 0.997 220 Q HN 0.575 nan 8.270 nan 0.000 0.497 221 V N 3.820 123.762 119.914 0.046 0.000 2.470 221 V HA 0.102 4.223 4.120 0.001 0.000 0.276 221 V C -1.897 174.223 176.094 0.043 0.000 1.040 221 V CA -1.186 61.135 62.300 0.034 0.000 1.008 221 V CB 0.205 32.043 31.823 0.024 0.000 0.990 221 V HN 0.123 nan 8.190 nan 0.000 0.477 222 P HA 0.140 nan 4.420 nan 0.000 0.267 222 P C -0.352 176.964 177.300 0.026 0.000 1.200 222 P CA 0.208 63.324 63.100 0.026 0.000 0.772 222 P CB 0.517 32.227 31.700 0.016 0.000 0.855 223 S N 1.401 117.112 115.700 0.019 0.000 2.509 223 S HA 0.245 4.716 4.470 0.001 0.000 0.297 223 S C 0.866 175.460 174.600 -0.010 0.000 1.118 223 S CA -0.695 57.514 58.200 0.017 0.000 1.074 223 S CB 0.593 63.806 63.200 0.022 0.000 1.038 223 S HN 0.206 nan 8.310 nan 0.000 0.498 224 K N 2.994 123.389 120.400 -0.009 0.000 2.314 224 K HA 0.165 4.485 4.320 0.001 0.000 0.198 224 K C 0.698 177.260 176.600 -0.062 0.000 1.045 224 K CA 0.578 56.851 56.287 -0.024 0.000 0.988 224 K CB -0.134 32.362 32.500 -0.008 0.000 0.783 224 K HN 0.466 nan 8.250 nan 0.000 0.484 225 L N -0.257 120.903 121.223 -0.105 0.000 2.640 225 L HA 0.214 4.555 4.340 0.001 0.000 0.230 225 L C 0.893 177.512 176.870 -0.418 0.000 1.123 225 L CA 0.522 55.219 54.840 -0.239 0.000 0.900 225 L CB 0.197 42.114 42.059 -0.237 0.000 1.146 225 L HN 0.352 nan 8.230 nan 0.000 0.484 226 G N -0.853 107.787 108.800 -0.267 0.000 2.147 226 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 226 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 226 G C 0.194 174.961 174.900 -0.223 0.000 1.005 226 G CA 0.130 45.101 45.100 -0.215 0.000 0.713 226 G HN 0.492 nan 8.290 nan 0.000 0.515 227 H N -0.070 118.972 119.070 -0.047 0.000 2.505 227 H HA 0.478 5.035 4.556 0.002 0.000 0.351 227 H C 1.094 176.350 175.328 -0.120 0.000 1.151 227 H CA -0.198 55.806 56.048 -0.074 0.000 1.339 227 H CB 0.622 30.355 29.762 -0.049 0.000 1.483 227 H HN 0.416 nan 8.280 nan 0.000 0.558 228 N N 0.000 118.647 118.700 -0.089 0.000 1.763 228 N HA 0.000 4.741 4.740 0.001 0.000 0.220 228 N CA 0.000 52.832 53.050 -0.364 0.000 0.885 228 N CB 0.000 37.865 38.487 -1.037 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667