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 3kwc_1_D DATA FIRST_RESID 4 DATA SEQUENCE QSYAAPPTPW SRDLAEPEIA PTAYVHSFSN LIGDVRIKDY VHIAPGTSIR DATA SEQUENCE ADEGTPFHIG SRTNIQDGVV IHGLQQGRVI GDDGQEYSVW IGDNVSITHM DATA SEQUENCE ALIHGPAYIG DGCFIGFRST VFNARVGAGC VVMMHVLIQD VEIPPGKYVP DATA SEQUENCE SGMVITTQQQ ADRLPNVEES DIHFAQHVVG INEALLSGYQ cAENIAcIAP DATA SEQUENCE IRNEL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.822 176.000 -0.297 0.000 1.003 4 Q CA 0.000 55.680 55.803 -0.205 0.000 1.022 4 Q CB 0.000 28.586 28.738 -0.253 0.000 1.108 5 S N -0.062 115.358 115.700 -0.467 0.000 2.509 5 S HA 0.780 5.250 4.470 0.000 0.000 0.297 5 S C -1.603 172.645 174.600 -0.587 0.000 1.118 5 S CA -0.317 57.677 58.200 -0.344 0.000 1.074 5 S CB 0.632 63.711 63.200 -0.202 0.000 1.038 5 S HN 0.329 nan 8.310 nan 0.000 0.498 6 Y N -0.023 120.252 120.300 -0.040 0.000 2.562 6 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 6 Y C 0.200 176.076 175.900 -0.040 0.000 1.045 6 Y CA -1.199 56.878 58.100 -0.038 0.000 1.028 6 Y CB 1.208 39.647 38.460 -0.035 0.000 1.297 6 Y HN 0.742 nan 8.280 nan 0.000 0.463 7 A N 1.334 124.227 122.820 0.121 0.000 2.386 7 A HA 0.651 4.971 4.320 0.000 0.000 0.248 7 A C 0.200 177.805 177.584 0.035 0.000 1.082 7 A CA -0.020 52.045 52.037 0.046 0.000 0.789 7 A CB -0.205 18.808 19.000 0.021 0.000 1.025 7 A HN 0.939 nan 8.150 nan 0.000 0.490 8 A N 2.859 125.677 122.820 -0.003 0.000 2.498 8 A HA 0.531 4.851 4.320 0.000 0.000 0.239 8 A C -1.934 175.627 177.584 -0.038 0.000 1.068 8 A CA -0.916 51.109 52.037 -0.020 0.000 0.766 8 A CB -0.534 18.444 19.000 -0.036 0.000 1.003 8 A HN 0.691 nan 8.150 nan 0.000 0.497 9 P HA 0.294 nan 4.420 nan 0.000 0.274 9 P C -2.795 174.422 177.300 -0.139 0.000 1.237 9 P CA -1.502 61.549 63.100 -0.081 0.000 0.793 9 P CB -0.031 31.622 31.700 -0.077 0.000 0.977 10 P HA 0.154 nan 4.420 nan 0.000 0.276 10 P C -0.352 176.774 177.300 -0.289 0.000 1.243 10 P CA 0.356 63.341 63.100 -0.192 0.000 0.768 10 P CB 0.321 31.942 31.700 -0.132 0.000 0.856 11 T N -0.220 114.062 114.554 -0.454 0.000 2.841 11 T HA 0.468 4.818 4.350 0.000 0.000 0.296 11 T C -2.317 172.010 174.700 -0.623 0.000 1.166 11 T CA -1.951 59.713 62.100 -0.726 0.000 1.007 11 T CB 1.033 68.985 68.868 -1.527 0.000 1.253 11 T HN -0.071 nan 8.240 nan 0.000 0.511 12 P HA 0.001 nan 4.420 nan 0.000 0.217 12 P C 0.816 178.095 177.300 -0.034 0.000 1.148 12 P CA 1.224 64.231 63.100 -0.155 0.000 0.828 12 P CB -0.151 31.586 31.700 0.062 0.000 0.783 13 W N -2.594 118.704 121.300 -0.003 0.000 3.114 13 W HA 0.487 5.148 4.660 0.000 0.000 0.279 13 W C 0.025 176.536 176.519 -0.013 0.000 1.277 13 W CA -0.094 57.247 57.345 -0.006 0.000 1.630 13 W CB -0.274 29.184 29.460 -0.002 0.000 1.087 13 W HN -0.223 nan 8.180 nan 0.000 0.637 14 S N 0.970 116.506 115.700 -0.275 0.000 2.689 14 S HA 0.428 4.898 4.470 0.000 0.000 0.274 14 S C -0.131 174.357 174.600 -0.186 0.000 1.176 14 S CA -0.752 57.362 58.200 -0.142 0.000 1.014 14 S CB 0.679 63.847 63.200 -0.053 0.000 1.071 14 S HN 0.244 nan 8.310 nan 0.000 0.478 15 R N 1.960 122.396 120.500 -0.106 0.000 2.596 15 R HA 0.169 4.509 4.340 0.000 0.000 0.369 15 R C 0.109 176.371 176.300 -0.064 0.000 1.042 15 R CA -0.001 56.041 56.100 -0.097 0.000 1.120 15 R CB 0.268 30.519 30.300 -0.081 0.000 1.353 15 R HN 0.597 nan 8.270 nan 0.000 0.564 16 D N 0.638 121.007 120.400 -0.052 0.000 2.333 16 D HA -0.063 4.577 4.640 0.000 0.000 0.208 16 D C 0.754 177.033 176.300 -0.035 0.000 0.984 16 D CA 0.054 54.032 54.000 -0.036 0.000 0.873 16 D CB -0.007 40.778 40.800 -0.025 0.000 0.935 16 D HN 0.137 nan 8.370 nan 0.000 0.521 17 L N -1.112 120.085 121.223 -0.044 0.000 3.634 17 L HA -0.187 4.153 4.340 0.000 0.000 0.423 17 L C 0.338 177.193 176.870 -0.026 0.000 1.253 17 L CA -0.065 54.753 54.840 -0.036 0.000 0.885 17 L CB -2.594 39.447 42.059 -0.031 0.000 1.789 17 L HN 0.213 nan 8.230 nan 0.000 0.904 18 A N 0.415 123.218 122.820 -0.029 0.000 2.445 18 A HA 0.526 4.846 4.320 0.000 0.000 0.242 18 A C 0.574 178.143 177.584 -0.026 0.000 1.075 18 A CA 0.347 52.368 52.037 -0.026 0.000 0.777 18 A CB 0.392 19.374 19.000 -0.030 0.000 1.013 18 A HN 0.489 nan 8.150 nan 0.000 0.493 19 E N 1.415 121.601 120.200 -0.024 0.000 2.277 19 E HA 0.447 4.797 4.350 0.000 0.000 0.266 19 E C -2.693 173.890 176.600 -0.030 0.000 0.901 19 E CA -2.065 54.320 56.400 -0.025 0.000 0.782 19 E CB 1.410 31.093 29.700 -0.028 0.000 1.228 19 E HN 0.423 nan 8.360 nan 0.000 0.424 20 P HA -0.044 nan 4.420 nan 0.000 0.266 20 P C -0.933 176.344 177.300 -0.038 0.000 1.195 20 P CA 0.325 63.404 63.100 -0.036 0.000 0.768 20 P CB 0.460 32.135 31.700 -0.041 0.000 0.838 21 E N 2.642 122.822 120.200 -0.033 0.000 2.055 21 E HA 0.306 4.656 4.350 0.000 0.000 0.274 21 E C -0.467 176.100 176.600 -0.054 0.000 0.949 21 E CA -0.381 55.997 56.400 -0.036 0.000 0.775 21 E CB 0.467 30.155 29.700 -0.020 0.000 1.097 21 E HN 0.383 nan 8.360 nan 0.000 0.404 22 I N 2.836 123.369 120.570 -0.061 0.000 2.355 22 I HA 0.286 4.456 4.170 0.000 0.000 0.288 22 I C 0.362 176.433 176.117 -0.076 0.000 0.999 22 I CA -0.803 60.453 61.300 -0.073 0.000 1.163 22 I CB 1.640 39.593 38.000 -0.078 0.000 1.316 22 I HN 0.452 nan 8.210 nan 0.000 0.454 23 A N 8.328 131.094 122.820 -0.091 0.000 2.546 23 A HA 0.216 4.536 4.320 0.000 0.000 0.243 23 A C -1.493 176.035 177.584 -0.094 0.000 1.063 23 A CA -0.764 51.209 52.037 -0.107 0.000 0.757 23 A CB -0.288 18.620 19.000 -0.153 0.000 0.991 23 A HN 0.587 nan 8.150 nan 0.000 0.503 24 P HA -0.165 nan 4.420 nan 0.000 0.218 24 P C 1.459 178.727 177.300 -0.053 0.000 1.146 24 P CA 2.048 65.113 63.100 -0.057 0.000 0.813 24 P CB -0.092 31.579 31.700 -0.048 0.000 0.778 25 T N -4.180 110.300 114.554 -0.124 0.000 3.113 25 T HA 0.316 4.666 4.350 0.000 0.000 0.256 25 T C 0.903 175.580 174.700 -0.037 0.000 1.131 25 T CA 0.015 62.033 62.100 -0.136 0.000 1.074 25 T CB -0.544 68.013 68.868 -0.518 0.000 0.944 25 T HN 0.034 nan 8.240 nan 0.000 0.516 26 A N 0.833 123.632 122.820 -0.035 0.000 2.304 26 A HA 0.592 4.912 4.320 0.000 0.000 0.271 26 A C -0.873 176.790 177.584 0.131 0.000 1.091 26 A CA -0.718 51.348 52.037 0.048 0.000 0.812 26 A CB 0.201 19.193 19.000 -0.014 0.000 1.056 26 A HN 0.570 nan 8.150 nan 0.000 0.489 27 Y N 1.499 121.843 120.300 0.072 0.000 2.326 27 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 27 Y C -0.872 175.064 175.900 0.060 0.000 0.962 27 Y CA -0.603 57.533 58.100 0.060 0.000 1.167 27 Y CB 1.600 40.114 38.460 0.091 0.000 1.148 27 Y HN 0.434 nan 8.280 nan 0.000 0.463 28 V N 6.069 125.648 119.914 -0.559 0.000 2.370 28 V HA 0.250 4.370 4.120 0.000 0.000 0.283 28 V C 0.122 175.832 176.094 -0.640 0.000 1.023 28 V CA -0.847 61.209 62.300 -0.407 0.000 0.857 28 V CB 0.693 32.376 31.823 -0.233 0.000 0.985 28 V HN 0.744 nan 8.190 nan 0.000 0.443 29 H N 2.510 121.370 119.070 -0.349 0.000 2.815 29 H HA 0.080 4.636 4.556 0.000 0.000 0.350 29 H C 1.190 176.443 175.328 -0.124 0.000 1.080 29 H CA 0.257 56.192 56.048 -0.188 0.000 1.433 29 H CB 1.212 30.941 29.762 -0.055 0.000 1.432 29 H HN 0.707 nan 8.280 nan 0.000 0.592 30 S N 2.563 118.283 115.700 0.033 0.000 2.370 30 S HA -0.199 4.271 4.470 0.000 0.000 0.226 30 S C 0.894 175.567 174.600 0.122 0.000 1.033 30 S CA 0.909 59.136 58.200 0.045 0.000 1.011 30 S CB -0.131 63.110 63.200 0.068 0.000 0.852 30 S HN 0.454 nan 8.310 nan 0.000 0.457 31 F N 3.569 123.530 119.950 0.018 0.000 2.678 31 F HA 0.344 4.871 4.527 0.000 0.000 0.358 31 F C 0.462 176.261 175.800 -0.001 0.000 1.256 31 F CA -0.488 57.519 58.000 0.010 0.000 1.278 31 F CB -0.638 38.368 39.000 0.010 0.000 1.681 31 F HN 0.057 nan 8.300 nan 0.000 0.661 32 S N 2.433 118.039 115.700 -0.155 0.000 2.611 32 S HA 0.502 4.973 4.470 0.000 0.000 0.268 32 S C -1.616 172.918 174.600 -0.110 0.000 1.156 32 S CA -1.178 56.929 58.200 -0.155 0.000 0.817 32 S CB 1.693 64.852 63.200 -0.068 0.000 1.122 32 S HN 0.358 nan 8.310 nan 0.000 0.466 33 N N -0.351 118.306 118.700 -0.072 0.000 2.397 33 N HA 0.708 5.448 4.740 0.000 0.000 0.291 33 N C -2.210 173.324 175.510 0.039 0.000 1.065 33 N CA -0.402 52.655 53.050 0.012 0.000 0.884 33 N CB 1.304 39.786 38.487 -0.009 0.000 1.551 33 N HN 0.588 nan 8.380 nan 0.000 0.487 34 L N 3.833 125.105 121.223 0.082 0.000 2.381 34 L HA 0.629 4.969 4.340 0.000 0.000 0.274 34 L C -0.921 176.021 176.870 0.119 0.000 0.988 34 L CA -0.483 54.397 54.840 0.066 0.000 0.824 34 L CB 1.546 43.611 42.059 0.009 0.000 1.263 34 L HN 0.568 nan 8.230 nan 0.000 0.410 35 I N 2.566 123.189 120.570 0.087 0.000 2.499 35 I HA 0.730 4.900 4.170 0.000 0.000 0.288 35 I C 0.580 176.694 176.117 -0.006 0.000 1.048 35 I CA -0.378 60.969 61.300 0.078 0.000 1.062 35 I CB 1.806 39.846 38.000 0.067 0.000 1.238 35 I HN 0.718 nan 8.210 nan 0.000 0.426 36 G N 5.225 114.016 108.800 -0.015 0.000 2.568 36 G HA2 -0.220 3.740 3.960 0.000 0.000 0.222 36 G HA3 -0.220 3.740 3.960 0.000 0.000 0.222 36 G C -0.441 174.404 174.900 -0.092 0.000 1.321 36 G CA -0.492 44.566 45.100 -0.069 0.000 0.893 36 G HN 0.671 nan 8.290 nan 0.000 0.569 37 D N 0.899 121.221 120.400 -0.130 0.000 2.545 37 D HA 0.397 5.037 4.640 0.000 0.000 0.227 37 D C 0.449 176.696 176.300 -0.089 0.000 1.150 37 D CA 0.151 54.100 54.000 -0.086 0.000 1.046 37 D CB -0.218 40.544 40.800 -0.063 0.000 1.098 37 D HN 0.506 nan 8.370 nan 0.000 0.502 38 V N 4.257 124.141 119.914 -0.051 0.000 2.328 38 V HA 0.363 4.483 4.120 0.000 0.000 0.278 38 V C 0.557 176.655 176.094 0.006 0.000 1.021 38 V CA -0.807 61.501 62.300 0.012 0.000 0.838 38 V CB 1.268 33.111 31.823 0.033 0.000 0.999 38 V HN 0.174 nan 8.190 nan 0.000 0.447 39 R N 5.279 125.790 120.500 0.018 0.000 2.215 39 R HA 0.605 4.945 4.340 0.000 0.000 0.337 39 R C -0.885 175.320 176.300 -0.158 0.000 1.010 39 R CA -0.232 55.847 56.100 -0.036 0.000 0.871 39 R CB 1.057 31.381 30.300 0.040 0.000 1.134 39 R HN 0.627 nan 8.270 nan 0.000 0.477 40 I N 3.901 124.387 120.570 -0.139 0.000 2.330 40 I HA 0.249 4.419 4.170 0.000 0.000 0.289 40 I C 0.213 176.224 176.117 -0.176 0.000 1.001 40 I CA -0.807 60.391 61.300 -0.170 0.000 1.193 40 I CB 1.023 38.958 38.000 -0.109 0.000 1.345 40 I HN 0.264 nan 8.210 nan 0.000 0.461 41 K N 4.024 124.286 120.400 -0.229 0.000 2.362 41 K HA 0.323 4.643 4.320 0.000 0.000 0.245 41 K C -0.295 176.205 176.600 -0.166 0.000 1.040 41 K CA -0.738 55.434 56.287 -0.193 0.000 0.961 41 K CB 0.517 32.884 32.500 -0.222 0.000 1.252 41 K HN 0.404 nan 8.250 nan 0.000 0.503 42 D N 0.716 121.001 120.400 -0.190 0.000 2.443 42 D HA -0.042 4.598 4.640 0.000 0.000 0.239 42 D C -0.119 176.042 176.300 -0.232 0.000 1.136 42 D CA 0.632 54.407 54.000 -0.374 0.000 0.879 42 D CB 0.106 40.573 40.800 -0.555 0.000 1.195 42 D HN 0.368 nan 8.370 nan 0.000 0.443 43 Y N -1.779 118.524 120.300 0.005 0.000 3.589 43 Y HA -0.240 4.310 4.550 0.000 0.000 0.218 43 Y C 0.012 175.932 175.900 0.033 0.000 1.234 43 Y CA -0.066 58.047 58.100 0.022 0.000 1.576 43 Y CB -2.200 36.266 38.460 0.010 0.000 1.487 43 Y HN 0.076 nan 8.280 nan 0.000 0.616 44 V N 1.003 120.980 119.914 0.106 0.000 2.465 44 V HA 0.190 4.310 4.120 0.000 0.000 0.279 44 V C 0.585 176.791 176.094 0.187 0.000 1.045 44 V CA -0.617 61.739 62.300 0.095 0.000 0.938 44 V CB 1.446 33.266 31.823 -0.006 0.000 0.986 44 V HN 0.442 nan 8.190 nan 0.000 0.467 45 H N 5.815 124.939 119.070 0.090 0.000 2.541 45 H HA 0.546 5.102 4.556 0.000 0.000 0.316 45 H C -1.053 174.339 175.328 0.107 0.000 1.043 45 H CA -0.795 55.343 56.048 0.150 0.000 1.232 45 H CB 1.077 30.942 29.762 0.172 0.000 1.406 45 H HN 0.531 nan 8.280 nan 0.000 0.469 46 I N 4.922 125.457 120.570 -0.058 0.000 2.382 46 I HA 0.331 4.501 4.170 0.000 0.000 0.286 46 I C 0.194 176.219 176.117 -0.153 0.000 1.002 46 I CA -0.584 60.635 61.300 -0.134 0.000 1.135 46 I CB 1.514 39.473 38.000 -0.067 0.000 1.288 46 I HN 0.545 nan 8.210 nan 0.000 0.448 47 A N 8.193 130.846 122.820 -0.278 0.000 2.257 47 A HA 0.768 5.088 4.320 0.000 0.000 0.289 47 A C -2.544 174.911 177.584 -0.214 0.000 1.095 47 A CA -1.604 50.206 52.037 -0.378 0.000 0.836 47 A CB 0.004 18.800 19.000 -0.340 0.000 1.111 47 A HN 0.392 nan 8.150 nan 0.000 0.497 48 P HA 0.301 nan 4.420 nan 0.000 0.269 48 P C 0.847 178.186 177.300 0.065 0.000 1.209 48 P CA 1.752 64.866 63.100 0.025 0.000 0.776 48 P CB 0.666 32.407 31.700 0.069 0.000 0.876 49 G N 0.954 109.797 108.800 0.072 0.000 2.195 49 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 49 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 49 G C 0.266 175.114 174.900 -0.087 0.000 0.984 49 G CA 0.053 45.141 45.100 -0.020 0.000 0.633 49 G HN 0.614 nan 8.290 nan 0.000 0.525 50 T N 0.982 115.485 114.554 -0.085 0.000 2.869 50 T HA 0.530 4.880 4.350 0.000 0.000 0.295 50 T C 0.211 174.864 174.700 -0.079 0.000 0.987 50 T CA 0.861 62.917 62.100 -0.073 0.000 1.109 50 T CB 1.632 70.460 68.868 -0.067 0.000 0.932 50 T HN 0.658 nan 8.240 nan 0.000 0.518 51 S N 3.251 118.920 115.700 -0.053 0.000 2.640 51 S HA 0.590 5.060 4.470 0.000 0.000 0.320 51 S C -0.674 173.939 174.600 0.022 0.000 1.097 51 S CA -0.820 57.363 58.200 -0.029 0.000 1.092 51 S CB -0.042 63.130 63.200 -0.046 0.000 0.988 51 S HN 0.564 nan 8.310 nan 0.000 0.470 52 I N 4.873 125.479 120.570 0.059 0.000 2.355 52 I HA 0.517 4.687 4.170 0.000 0.000 0.288 52 I C 0.121 176.355 176.117 0.195 0.000 0.999 52 I CA -0.529 60.859 61.300 0.148 0.000 1.163 52 I CB 1.631 39.711 38.000 0.133 0.000 1.316 52 I HN 0.511 nan 8.210 nan 0.000 0.454 53 R N 5.427 126.119 120.500 0.321 0.000 2.545 53 R HA 0.582 4.922 4.340 0.000 0.000 0.289 53 R C -0.725 175.702 176.300 0.211 0.000 1.327 53 R CA -0.363 55.889 56.100 0.252 0.000 1.040 53 R CB 1.364 31.817 30.300 0.255 0.000 1.176 53 R HN 0.741 nan 8.270 nan 0.000 0.518 54 A N 3.694 126.412 122.820 -0.171 0.000 3.260 54 A HA 0.134 4.454 4.320 0.000 0.000 0.268 54 A C 0.119 177.570 177.584 -0.222 0.000 1.491 54 A CA -0.455 51.208 52.037 -0.623 0.000 1.181 54 A CB -0.171 18.199 19.000 -1.050 0.000 1.137 54 A HN 0.852 nan 8.150 nan 0.000 0.642 55 D N -1.331 119.060 120.400 -0.015 0.000 2.423 55 D HA 0.021 4.661 4.640 0.000 0.000 0.208 55 D C 0.958 177.450 176.300 0.319 0.000 1.068 55 D CA 0.625 54.699 54.000 0.123 0.000 0.860 55 D CB 0.185 41.076 40.800 0.152 0.000 0.992 55 D HN 0.530 nan 8.370 nan 0.000 0.504 56 E N 0.631 120.933 120.200 0.170 0.000 2.587 56 E HA 0.316 4.666 4.350 0.000 0.000 0.260 56 E C 0.937 177.494 176.600 -0.071 0.000 0.928 56 E CA -0.002 56.440 56.400 0.070 0.000 1.084 56 E CB -0.246 29.389 29.700 -0.108 0.000 2.100 56 E HN 0.161 nan 8.360 nan 0.000 0.551 57 G N 0.625 109.349 108.800 -0.127 0.000 2.380 57 G HA2 0.292 4.252 3.960 0.000 0.000 0.242 57 G HA3 0.292 4.252 3.960 0.000 0.000 0.242 57 G C -0.450 174.458 174.900 0.014 0.000 1.298 57 G CA 0.436 45.529 45.100 -0.011 0.000 0.878 57 G HN 0.091 nan 8.290 nan 0.000 0.542 58 T N 3.030 117.602 114.554 0.030 0.000 2.957 58 T HA 0.625 4.975 4.350 0.000 0.000 0.336 58 T C -2.849 171.876 174.700 0.041 0.000 1.462 58 T CA -0.896 61.171 62.100 -0.055 0.000 1.073 58 T CB 2.265 71.069 68.868 -0.106 0.000 1.319 58 T HN 0.409 nan 8.240 nan 0.000 0.485 59 P HA 0.650 nan 4.420 nan 0.000 0.281 59 P C -1.252 176.333 177.300 0.473 0.000 1.281 59 P CA -0.637 62.527 63.100 0.107 0.000 0.811 59 P CB 0.525 32.303 31.700 0.130 0.000 1.154 60 F N -0.772 119.317 119.950 0.231 0.000 2.480 60 F HA 0.413 4.940 4.527 0.000 0.000 0.329 60 F C 0.615 176.499 175.800 0.140 0.000 1.091 60 F CA -0.959 57.150 58.000 0.182 0.000 0.972 60 F CB 0.458 39.488 39.000 0.051 0.000 1.150 60 F HN 0.402 nan 8.300 nan 0.000 0.467 61 H N 2.716 121.796 119.070 0.017 0.000 2.505 61 H HA 0.718 5.274 4.556 0.000 0.000 0.338 61 H C -1.396 173.663 175.328 -0.448 0.000 1.057 61 H CA -0.478 55.354 56.048 -0.360 0.000 1.202 61 H CB 1.105 30.294 29.762 -0.955 0.000 1.466 61 H HN 0.541 nan 8.280 nan 0.000 0.499 62 I N 5.489 125.641 120.570 -0.697 0.000 2.411 62 I HA 0.337 4.507 4.170 0.000 0.000 0.284 62 I C 0.917 176.623 176.117 -0.685 0.000 1.012 62 I CA -0.737 60.241 61.300 -0.536 0.000 1.119 62 I CB 1.646 39.481 38.000 -0.275 0.000 1.261 62 I HN 0.770 nan 8.210 nan 0.000 0.448 63 G N 3.740 112.196 108.800 -0.573 0.000 2.611 63 G HA2 0.280 4.240 3.960 0.000 0.000 0.273 63 G HA3 0.280 4.240 3.960 0.000 0.000 0.273 63 G C 0.170 174.955 174.900 -0.192 0.000 1.305 63 G CA -0.375 44.504 45.100 -0.369 0.000 1.010 63 G HN 0.657 nan 8.290 nan 0.000 0.509 64 S N -1.500 114.150 115.700 -0.083 0.000 2.580 64 S HA 0.323 4.793 4.470 0.000 0.000 0.274 64 S C 0.779 175.407 174.600 0.046 0.000 1.329 64 S CA -0.116 58.081 58.200 -0.005 0.000 1.036 64 S CB 0.955 64.182 63.200 0.045 0.000 0.919 64 S HN 0.774 nan 8.310 nan 0.000 0.515 65 R N -0.643 119.924 120.500 0.111 0.000 3.863 65 R HA -0.128 4.212 4.340 0.000 0.000 0.313 65 R C -0.517 175.815 176.300 0.052 0.000 1.202 65 R CA 1.132 57.295 56.100 0.105 0.000 0.852 65 R CB -2.768 27.580 30.300 0.081 0.000 1.292 65 R HN 0.769 nan 8.270 nan 0.000 0.519 66 T N 1.359 115.927 114.554 0.022 0.000 2.882 66 T HA 0.340 4.690 4.350 0.000 0.000 0.287 66 T C 0.216 174.927 174.700 0.018 0.000 0.992 66 T CA -0.641 61.454 62.100 -0.007 0.000 1.076 66 T CB 1.074 69.900 68.868 -0.070 0.000 0.961 66 T HN 0.391 nan 8.240 nan 0.000 0.490 67 N N 1.868 120.576 118.700 0.014 0.000 2.361 67 N HA 0.534 5.274 4.740 0.000 0.000 0.302 67 N C -1.229 174.253 175.510 -0.048 0.000 1.074 67 N CA -0.880 52.187 53.050 0.028 0.000 0.850 67 N CB 1.019 39.559 38.487 0.088 0.000 1.228 67 N HN 0.242 nan 8.380 nan 0.000 0.491 68 I N 1.378 121.903 120.570 -0.076 0.000 2.390 68 I HA 0.256 4.426 4.170 0.000 0.000 0.283 68 I C 0.121 176.149 176.117 -0.149 0.000 1.016 68 I CA -0.396 60.838 61.300 -0.110 0.000 1.151 68 I CB 0.591 38.533 38.000 -0.096 0.000 1.293 68 I HN 0.695 nan 8.210 nan 0.000 0.458 69 Q N 3.127 122.833 119.800 -0.157 0.000 2.162 69 Q HA 0.284 4.624 4.340 0.000 0.000 0.197 69 Q C -0.632 175.317 176.000 -0.084 0.000 1.013 69 Q CA -0.872 54.826 55.803 -0.175 0.000 1.040 69 Q CB 0.907 29.425 28.738 -0.366 0.000 1.114 69 Q HN 0.449 nan 8.270 nan 0.000 0.547 70 D N 0.026 120.452 120.400 0.043 0.000 2.493 70 D HA 0.245 4.885 4.640 0.000 0.000 0.240 70 D C 0.668 176.990 176.300 0.037 0.000 1.142 70 D CA 1.301 55.334 54.000 0.055 0.000 0.872 70 D CB 0.183 41.040 40.800 0.096 0.000 1.173 70 D HN 0.779 nan 8.370 nan 0.000 0.467 71 G N 1.041 109.843 108.800 0.004 0.000 2.153 71 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 71 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 71 G C 0.367 175.256 174.900 -0.018 0.000 0.994 71 G CA 0.030 45.127 45.100 -0.005 0.000 0.698 71 G HN 0.500 nan 8.290 nan 0.000 0.521 72 V N -0.146 119.750 119.914 -0.030 0.000 2.811 72 V HA 0.472 4.592 4.120 0.000 0.000 0.302 72 V C 0.848 176.920 176.094 -0.037 0.000 1.063 72 V CA -0.180 62.097 62.300 -0.038 0.000 1.088 72 V CB 1.767 33.555 31.823 -0.058 0.000 0.982 72 V HN 0.270 nan 8.190 nan 0.000 0.485 73 V N 5.781 125.677 119.914 -0.031 0.000 2.588 73 V HA 0.539 4.659 4.120 0.000 0.000 0.304 73 V C -0.358 175.723 176.094 -0.022 0.000 1.042 73 V CA -0.422 61.867 62.300 -0.019 0.000 0.877 73 V CB 1.855 33.668 31.823 -0.016 0.000 0.996 73 V HN 0.641 nan 8.190 nan 0.000 0.425 74 I N 4.735 125.299 120.570 -0.009 0.000 2.466 74 I HA 0.595 4.765 4.170 0.000 0.000 0.289 74 I C -0.480 175.665 176.117 0.047 0.000 1.026 74 I CA -0.388 60.858 61.300 -0.089 0.000 1.078 74 I CB 1.727 39.621 38.000 -0.178 0.000 1.249 74 I HN 0.696 nan 8.210 nan 0.000 0.429 75 H N 3.332 122.242 119.070 -0.266 0.000 2.933 75 H HA 0.720 5.276 4.556 0.000 0.000 0.310 75 H C -1.390 173.644 175.328 -0.490 0.000 1.351 75 H CA -0.648 55.309 56.048 -0.151 0.000 1.137 75 H CB 2.862 32.544 29.762 -0.135 0.000 1.853 75 H HN 0.733 nan 8.280 nan 0.000 0.539 76 G N 1.240 109.611 108.800 -0.715 0.000 2.742 76 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 76 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 76 G C -1.274 173.513 174.900 -0.189 0.000 1.436 76 G CA -0.730 44.131 45.100 -0.398 0.000 0.928 76 G HN 0.476 nan 8.290 nan 0.000 0.520 77 L N 1.867 123.168 121.223 0.129 0.000 2.485 77 L HA 0.071 4.411 4.340 0.000 0.000 0.275 77 L C 2.056 178.897 176.870 -0.048 0.000 1.207 77 L CA -0.466 54.441 54.840 0.112 0.000 0.855 77 L CB 1.248 43.423 42.059 0.194 0.000 1.114 77 L HN 0.635 nan 8.230 nan 0.000 0.485 78 Q N 1.559 121.250 119.800 -0.181 0.000 2.061 78 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 78 Q C 0.209 176.089 176.000 -0.201 0.000 0.984 78 Q CA 1.470 57.063 55.803 -0.350 0.000 0.846 78 Q CB 0.343 28.657 28.738 -0.708 0.000 0.902 78 Q HN 0.555 nan 8.270 nan 0.000 0.421 79 Q N -0.629 119.094 119.800 -0.129 0.000 2.222 79 Q HA 0.504 4.845 4.340 0.000 0.000 0.252 79 Q C -0.388 175.603 176.000 -0.014 0.000 0.926 79 Q CA 0.239 56.004 55.803 -0.063 0.000 0.899 79 Q CB 1.731 30.436 28.738 -0.056 0.000 1.250 79 Q HN 0.440 nan 8.270 nan 0.000 0.441 80 G N 2.246 111.045 108.800 -0.002 0.000 3.367 80 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 80 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 80 G C -0.997 173.928 174.900 0.041 0.000 1.146 80 G CA -0.885 44.225 45.100 0.016 0.000 0.913 80 G HN 0.333 nan 8.290 nan 0.000 0.554 81 R N 0.254 120.779 120.500 0.042 0.000 2.837 81 R HA 0.845 5.185 4.340 0.000 0.000 0.271 81 R C 0.261 176.608 176.300 0.078 0.000 0.993 81 R CA -0.450 55.695 56.100 0.075 0.000 0.931 81 R CB 1.982 32.316 30.300 0.056 0.000 1.206 81 R HN 1.462 nan 8.270 nan 0.000 0.474 82 V N -1.101 118.894 119.914 0.135 0.000 2.815 82 V HA 0.596 4.716 4.120 0.000 0.000 0.314 82 V C 0.003 176.178 176.094 0.135 0.000 1.064 82 V CA -1.023 61.354 62.300 0.129 0.000 0.952 82 V CB 2.015 33.963 31.823 0.208 0.000 1.020 82 V HN 0.455 nan 8.190 nan 0.000 0.439 83 I N 3.722 124.312 120.570 0.033 0.000 2.301 83 I HA 0.464 4.634 4.170 0.000 0.000 0.292 83 I C 1.155 177.203 176.117 -0.114 0.000 1.046 83 I CA 0.463 61.750 61.300 -0.021 0.000 1.282 83 I CB 0.361 38.308 38.000 -0.089 0.000 1.409 83 I HN 0.989 nan 8.210 nan 0.000 0.484 84 G N 4.609 113.323 108.800 -0.143 0.000 2.616 84 G HA2 0.121 4.081 3.960 0.000 0.000 0.268 84 G HA3 0.121 4.081 3.960 0.000 0.000 0.268 84 G C 0.533 174.882 174.900 -0.917 0.000 1.213 84 G CA -0.319 44.185 45.100 -0.994 0.000 0.926 84 G HN 0.596 nan 8.290 nan 0.000 0.523 85 D N -0.244 119.317 120.400 -1.397 0.000 2.264 85 D HA -0.086 4.554 4.640 0.000 0.000 0.208 85 D C 1.762 177.930 176.300 -0.221 0.000 0.966 85 D CA 1.175 54.877 54.000 -0.496 0.000 0.864 85 D CB 0.063 40.754 40.800 -0.181 0.000 0.933 85 D HN 0.550 nan 8.370 nan 0.000 0.499 86 D N -0.640 119.652 120.400 -0.180 0.000 2.336 86 D HA 0.073 4.713 4.640 0.000 0.000 0.229 86 D C 1.543 177.843 176.300 0.001 0.000 1.061 86 D CA 0.642 54.650 54.000 0.013 0.000 0.875 86 D CB -0.412 40.484 40.800 0.161 0.000 0.904 86 D HN 0.179 nan 8.370 nan 0.000 0.525 87 G N -0.267 108.496 108.800 -0.062 0.000 2.168 87 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 87 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 87 G C 0.112 175.003 174.900 -0.016 0.000 0.977 87 G CA 0.158 45.232 45.100 -0.044 0.000 0.659 87 G HN 0.410 nan 8.290 nan 0.000 0.533 88 Q N 0.183 120.000 119.800 0.029 0.000 2.205 88 Q HA 0.491 4.831 4.340 0.000 0.000 0.249 88 Q C 0.125 176.106 176.000 -0.032 0.000 0.948 88 Q CA -0.449 55.345 55.803 -0.015 0.000 0.895 88 Q CB 1.094 29.809 28.738 -0.038 0.000 1.249 88 Q HN 0.602 nan 8.270 nan 0.000 0.458 89 E N 1.104 121.220 120.200 -0.141 0.000 2.229 89 E HA 0.298 4.648 4.350 0.000 0.000 0.283 89 E C -1.065 175.403 176.600 -0.221 0.000 1.030 89 E CA -0.027 56.325 56.400 -0.079 0.000 0.836 89 E CB 0.663 30.331 29.700 -0.054 0.000 1.068 89 E HN 0.325 nan 8.360 nan 0.000 0.401 90 Y N 0.295 120.683 120.300 0.147 0.000 2.536 90 Y HA 0.116 4.666 4.550 0.000 0.000 0.347 90 Y C 1.189 177.211 175.900 0.203 0.000 1.000 90 Y CA -0.618 57.615 58.100 0.222 0.000 1.051 90 Y CB 1.882 40.549 38.460 0.346 0.000 1.259 90 Y HN 0.490 nan 8.280 nan 0.000 0.468 91 S N 0.461 116.402 115.700 0.401 0.000 2.357 91 S HA 0.062 4.532 4.470 0.000 0.000 0.221 91 S C 0.084 174.836 174.600 0.253 0.000 1.031 91 S CA 0.823 59.213 58.200 0.316 0.000 0.982 91 S CB -0.022 63.419 63.200 0.402 0.000 0.853 91 S HN 0.334 nan 8.310 nan 0.000 0.458 92 V N 1.916 122.004 119.914 0.289 0.000 2.525 92 V HA 0.415 4.535 4.120 0.000 0.000 0.299 92 V C -1.199 174.998 176.094 0.171 0.000 1.034 92 V CA -0.801 61.527 62.300 0.047 0.000 0.863 92 V CB 1.664 33.194 31.823 -0.488 0.000 0.999 92 V HN 0.571 nan 8.190 nan 0.000 0.423 93 W N 7.412 128.665 121.300 -0.079 0.000 2.411 93 W HA 0.706 5.366 4.660 0.000 0.000 0.317 93 W C -1.776 174.570 176.519 -0.288 0.000 1.030 93 W CA -0.926 56.274 57.345 -0.241 0.000 1.239 93 W CB 1.602 30.861 29.460 -0.335 0.000 1.304 93 W HN 0.444 nan 8.180 nan 0.000 0.437 94 I N 6.330 126.610 120.570 -0.483 0.000 2.389 94 I HA 0.326 4.496 4.170 0.000 0.000 0.288 94 I C 1.124 176.921 176.117 -0.533 0.000 0.999 94 I CA -0.407 60.660 61.300 -0.389 0.000 1.129 94 I CB 1.398 39.241 38.000 -0.261 0.000 1.288 94 I HN 0.471 nan 8.210 nan 0.000 0.444 95 G N 4.550 113.148 108.800 -0.336 0.000 2.529 95 G HA2 0.106 4.066 3.960 0.000 0.000 0.277 95 G HA3 0.106 4.066 3.960 0.000 0.000 0.277 95 G C -0.320 174.521 174.900 -0.098 0.000 1.383 95 G CA -0.410 44.598 45.100 -0.155 0.000 1.050 95 G HN 0.510 nan 8.290 nan 0.000 0.526 96 D N 0.158 120.560 120.400 0.003 0.000 2.339 96 D HA 0.136 4.776 4.640 0.000 0.000 0.245 96 D C 0.479 176.793 176.300 0.022 0.000 1.115 96 D CA -0.054 53.954 54.000 0.012 0.000 0.917 96 D CB 0.457 41.291 40.800 0.056 0.000 1.192 96 D HN 0.422 nan 8.370 nan 0.000 0.428 97 N N -0.566 118.147 118.700 0.023 0.000 2.727 97 N HA -0.159 4.581 4.740 0.000 0.000 0.249 97 N C -0.943 174.587 175.510 0.034 0.000 1.048 97 N CA 0.276 53.346 53.050 0.034 0.000 0.714 97 N CB -1.031 37.485 38.487 0.048 0.000 0.959 97 N HN 0.108 nan 8.380 nan 0.000 0.544 98 V N 0.629 120.548 119.914 0.008 0.000 2.547 98 V HA 0.331 4.451 4.120 0.000 0.000 0.299 98 V C 0.530 176.617 176.094 -0.012 0.000 1.040 98 V CA -0.477 61.825 62.300 0.003 0.000 0.913 98 V CB 2.150 33.952 31.823 -0.035 0.000 0.992 98 V HN 0.167 nan 8.190 nan 0.000 0.449 99 S N 5.483 121.175 115.700 -0.013 0.000 2.448 99 S HA 0.523 4.993 4.470 0.000 0.000 0.320 99 S C -0.323 174.159 174.600 -0.198 0.000 1.071 99 S CA -0.406 57.749 58.200 -0.075 0.000 1.113 99 S CB 0.416 63.611 63.200 -0.008 0.000 0.972 99 S HN 0.437 nan 8.310 nan 0.000 0.465 100 I N 4.803 125.274 120.570 -0.164 0.000 2.282 100 I HA 0.182 4.353 4.170 0.000 0.000 0.290 100 I C 1.294 177.297 176.117 -0.191 0.000 1.090 100 I CA -0.230 60.964 61.300 -0.177 0.000 1.231 100 I CB -0.296 37.627 38.000 -0.129 0.000 1.434 100 I HN 0.568 nan 8.210 nan 0.000 0.487 101 T N 3.083 117.499 114.554 -0.231 0.000 2.814 101 T HA 0.305 4.655 4.350 0.000 0.000 0.284 101 T C 0.560 175.180 174.700 -0.132 0.000 0.998 101 T CA -0.536 61.437 62.100 -0.213 0.000 0.935 101 T CB 0.551 69.370 68.868 -0.082 0.000 1.167 101 T HN 0.437 nan 8.240 nan 0.000 0.545 102 H N 1.059 120.143 119.070 0.023 0.000 3.125 102 H HA 0.020 4.576 4.556 0.000 0.000 0.310 102 H C 1.024 176.336 175.328 -0.026 0.000 0.980 102 H CA 0.908 56.909 56.048 -0.078 0.000 1.422 102 H CB -0.264 29.346 29.762 -0.253 0.000 1.432 102 H HN 0.749 nan 8.280 nan 0.000 0.577 103 M N -1.061 118.580 119.600 0.068 0.000 2.943 103 M HA -0.237 4.243 4.480 0.000 0.000 0.198 103 M C 0.456 176.766 176.300 0.016 0.000 0.606 103 M CA 0.881 56.200 55.300 0.031 0.000 0.744 103 M CB -1.380 31.238 32.600 0.030 0.000 2.671 103 M HN 0.666 nan 8.290 nan 0.000 0.342 104 A N 1.200 124.025 122.820 0.009 0.000 2.445 104 A HA 0.562 4.882 4.320 0.000 0.000 0.242 104 A C -0.273 177.299 177.584 -0.020 0.000 1.075 104 A CA -0.093 51.939 52.037 -0.009 0.000 0.777 104 A CB 0.412 19.388 19.000 -0.041 0.000 1.013 104 A HN 0.451 nan 8.150 nan 0.000 0.493 105 L N 3.456 124.671 121.223 -0.013 0.000 2.343 105 L HA 0.546 4.886 4.340 0.000 0.000 0.278 105 L C -1.137 175.739 176.870 0.010 0.000 0.996 105 L CA -0.304 54.533 54.840 -0.005 0.000 0.831 105 L CB 1.300 43.358 42.059 -0.002 0.000 1.232 105 L HN 0.512 nan 8.230 nan 0.000 0.413 106 I N 5.247 125.807 120.570 -0.016 0.000 2.354 106 I HA 0.345 4.515 4.170 0.000 0.000 0.286 106 I C -0.524 175.576 176.117 -0.029 0.000 1.007 106 I CA -0.348 60.937 61.300 -0.025 0.000 1.167 106 I CB 0.844 38.782 38.000 -0.103 0.000 1.320 106 I HN 0.605 nan 8.210 nan 0.000 0.458 107 H N 4.998 124.077 119.070 0.016 0.000 2.646 107 H HA 0.451 5.008 4.556 0.000 0.000 0.328 107 H C 0.137 175.583 175.328 0.197 0.000 0.998 107 H CA -0.312 55.770 56.048 0.057 0.000 1.225 107 H CB 2.031 31.758 29.762 -0.058 0.000 1.457 107 H HN 0.772 nan 8.280 nan 0.000 0.505 108 G N 4.805 113.580 108.800 -0.042 0.000 2.491 108 G HA2 0.118 4.078 3.960 0.000 0.000 0.238 108 G HA3 0.118 4.078 3.960 0.000 0.000 0.238 108 G C -2.600 172.500 174.900 0.334 0.000 1.277 108 G CA -0.905 44.258 45.100 0.106 0.000 0.851 108 G HN 0.409 nan 8.290 nan 0.000 0.573 109 P HA 0.417 nan 4.420 nan 0.000 0.276 109 P C -0.500 176.876 177.300 0.125 0.000 1.243 109 P CA 0.030 63.208 63.100 0.130 0.000 0.768 109 P CB 1.426 33.172 31.700 0.078 0.000 0.856 110 A N 3.655 126.557 122.820 0.136 0.000 2.488 110 A HA 0.573 4.893 4.320 0.000 0.000 0.295 110 A C -2.074 175.632 177.584 0.205 0.000 1.045 110 A CA -0.534 51.588 52.037 0.141 0.000 0.703 110 A CB 1.060 20.120 19.000 0.101 0.000 1.271 110 A HN 0.448 nan 8.150 nan 0.000 0.400 111 Y N 2.055 122.411 120.300 0.094 0.000 2.364 111 Y HA 0.761 5.311 4.550 0.000 0.000 0.340 111 Y C -0.981 174.995 175.900 0.125 0.000 0.975 111 Y CA -0.958 57.226 58.100 0.140 0.000 1.089 111 Y CB 1.428 39.932 38.460 0.075 0.000 1.192 111 Y HN 0.559 nan 8.280 nan 0.000 0.454 112 I N 6.222 126.735 120.570 -0.095 0.000 2.468 112 I HA 0.428 4.598 4.170 0.000 0.000 0.284 112 I C 0.503 176.551 176.117 -0.116 0.000 1.038 112 I CA -0.728 60.564 61.300 -0.013 0.000 1.083 112 I CB 1.651 39.636 38.000 -0.025 0.000 1.223 112 I HN 0.833 nan 8.210 nan 0.000 0.443 113 G N 3.723 112.582 108.800 0.099 0.000 2.634 113 G HA2 0.161 4.121 3.960 0.000 0.000 0.255 113 G HA3 0.161 4.121 3.960 0.000 0.000 0.255 113 G C -0.332 174.638 174.900 0.116 0.000 1.205 113 G CA -0.444 44.764 45.100 0.179 0.000 0.884 113 G HN 0.524 nan 8.290 nan 0.000 0.549 114 D N -0.508 119.977 120.400 0.142 0.000 2.506 114 D HA 0.326 4.966 4.640 0.000 0.000 0.234 114 D C 1.453 177.812 176.300 0.098 0.000 1.143 114 D CA 1.681 55.745 54.000 0.107 0.000 0.871 114 D CB 0.747 41.619 40.800 0.119 0.000 1.190 114 D HN 0.905 nan 8.370 nan 0.000 0.459 115 G N 1.071 109.920 108.800 0.082 0.000 2.162 115 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 115 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 115 G C 0.511 175.481 174.900 0.116 0.000 0.976 115 G CA 0.289 45.445 45.100 0.093 0.000 0.655 115 G HN 0.654 nan 8.290 nan 0.000 0.533 116 C N -0.212 119.153 119.300 0.109 0.000 2.652 116 C HA 0.602 5.062 4.460 0.000 0.000 0.412 116 C C 0.494 175.587 174.990 0.172 0.000 1.294 116 C CA -0.175 58.924 59.018 0.135 0.000 2.127 116 C CB 0.057 27.855 27.740 0.097 0.000 2.691 116 C HN 0.481 nan 8.230 nan 0.000 0.615 117 F N 4.143 124.129 119.950 0.060 0.000 2.449 117 F HA 0.629 5.156 4.527 -0.000 0.000 0.342 117 F C -0.615 175.222 175.800 0.061 0.000 1.127 117 F CA -0.724 57.312 58.000 0.060 0.000 0.975 117 F CB 0.401 39.465 39.000 0.106 0.000 1.146 117 F HN 0.320 nan 8.300 nan 0.000 0.444 118 I N 6.316 126.613 120.570 -0.456 0.000 2.354 118 I HA 0.310 4.480 4.170 0.000 0.000 0.286 118 I C 0.868 176.649 176.117 -0.559 0.000 1.007 118 I CA -0.352 60.746 61.300 -0.337 0.000 1.167 118 I CB 0.542 38.438 38.000 -0.173 0.000 1.320 118 I HN 0.730 nan 8.210 nan 0.000 0.458 119 G N 5.824 114.428 108.800 -0.327 0.000 2.653 119 G HA2 0.297 4.257 3.960 0.000 0.000 0.265 119 G HA3 0.297 4.257 3.960 0.000 0.000 0.265 119 G C -0.141 174.803 174.900 0.075 0.000 1.237 119 G CA -0.617 44.380 45.100 -0.172 0.000 0.946 119 G HN 0.459 nan 8.290 nan 0.000 0.522 120 F N -0.203 119.818 119.950 0.119 0.000 2.578 120 F HA 0.146 4.673 4.527 0.000 0.000 0.381 120 F C 1.667 177.552 175.800 0.142 0.000 1.069 120 F CA -0.028 58.065 58.000 0.155 0.000 1.231 120 F CB 0.397 39.546 39.000 0.249 0.000 1.086 120 F HN 0.558 nan 8.300 nan 0.000 0.564 121 R N 1.158 121.798 120.500 0.234 0.000 3.875 121 R HA -0.187 4.153 4.340 0.000 0.000 0.321 121 R C -0.776 175.536 176.300 0.019 0.000 1.196 121 R CA 0.385 56.517 56.100 0.054 0.000 0.868 121 R CB -1.378 28.855 30.300 -0.112 0.000 1.333 121 R HN 0.594 nan 8.270 nan 0.000 0.522 122 S N -0.601 115.133 115.700 0.056 0.000 2.608 122 S HA 0.516 4.986 4.470 0.000 0.000 0.291 122 S C -0.047 174.564 174.600 0.018 0.000 1.146 122 S CA -0.436 57.787 58.200 0.037 0.000 1.043 122 S CB 2.180 65.405 63.200 0.042 0.000 1.037 122 S HN 0.187 nan 8.310 nan 0.000 0.520 123 T N 1.904 116.475 114.554 0.027 0.000 2.841 123 T HA 0.544 4.894 4.350 0.000 0.000 0.283 123 T C -0.905 173.839 174.700 0.072 0.000 1.000 123 T CA -0.487 61.638 62.100 0.041 0.000 0.977 123 T CB 1.267 70.157 68.868 0.037 0.000 0.979 123 T HN 0.325 nan 8.240 nan 0.000 0.446 124 V N 4.380 124.350 119.914 0.093 0.000 2.409 124 V HA 0.685 4.805 4.120 0.000 0.000 0.291 124 V C -1.141 175.095 176.094 0.237 0.000 1.020 124 V CA -0.813 61.562 62.300 0.126 0.000 0.848 124 V CB 1.177 33.050 31.823 0.083 0.000 0.990 124 V HN 0.822 nan 8.190 nan 0.000 0.430 125 F N 5.174 125.153 119.950 0.048 0.000 2.573 125 F HA 0.549 5.076 4.527 0.000 0.000 0.316 125 F C 0.150 175.982 175.800 0.053 0.000 1.148 125 F CA -1.253 56.786 58.000 0.066 0.000 0.940 125 F CB 1.427 40.444 39.000 0.028 0.000 1.214 125 F HN 0.628 nan 8.300 nan 0.000 0.448 126 N N 3.393 121.932 118.700 -0.268 0.000 2.714 126 N HA -0.108 4.632 4.740 0.000 0.000 0.253 126 N C -1.679 173.725 175.510 -0.177 0.000 1.024 126 N CA 1.166 53.990 53.050 -0.377 0.000 0.726 126 N CB -0.902 37.104 38.487 -0.802 0.000 0.908 126 N HN 1.079 nan 8.380 nan 0.000 0.542 127 A N 0.506 123.302 122.820 -0.040 0.000 2.587 127 A HA 0.773 5.093 4.320 0.000 0.000 0.293 127 A C -0.594 177.030 177.584 0.065 0.000 1.087 127 A CA -0.706 51.333 52.037 0.003 0.000 0.692 127 A CB 1.478 20.491 19.000 0.022 0.000 1.291 127 A HN 0.398 nan 8.150 nan 0.000 0.407 128 R N 1.078 121.614 120.500 0.060 0.000 2.393 128 R HA 0.639 4.979 4.340 0.000 0.000 0.315 128 R C -1.914 174.455 176.300 0.116 0.000 0.952 128 R CA -0.311 55.854 56.100 0.108 0.000 0.842 128 R CB 1.448 31.750 30.300 0.002 0.000 1.163 128 R HN 0.476 nan 8.270 nan 0.000 0.450 129 V N 4.496 124.526 119.914 0.193 0.000 2.334 129 V HA 0.402 4.522 4.120 0.000 0.000 0.281 129 V C 0.882 177.103 176.094 0.213 0.000 1.016 129 V CA -0.709 61.686 62.300 0.158 0.000 0.832 129 V CB 1.255 33.153 31.823 0.125 0.000 0.999 129 V HN 0.974 nan 8.190 nan 0.000 0.439 130 G N 3.524 112.413 108.800 0.149 0.000 2.614 130 G HA2 0.424 4.384 3.960 0.000 0.000 0.239 130 G HA3 0.424 4.384 3.960 0.000 0.000 0.239 130 G C 0.501 175.499 174.900 0.163 0.000 1.240 130 G CA 0.169 45.359 45.100 0.150 0.000 0.842 130 G HN 1.170 nan 8.290 nan 0.000 0.584 131 A N -0.098 122.825 122.820 0.171 0.000 2.565 131 A HA 0.506 4.826 4.320 0.000 0.000 0.237 131 A C 1.693 179.348 177.584 0.118 0.000 1.053 131 A CA 1.285 53.411 52.037 0.149 0.000 0.755 131 A CB -0.378 18.707 19.000 0.141 0.000 0.980 131 A HN 2.667 nan 8.150 nan 0.000 0.506 132 G N 0.715 109.586 108.800 0.118 0.000 2.143 132 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 132 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 132 G C 0.378 175.353 174.900 0.125 0.000 0.981 132 G CA 0.119 45.286 45.100 0.113 0.000 0.665 132 G HN 1.127 nan 8.290 nan 0.000 0.528 133 C N 0.360 119.739 119.300 0.132 0.000 2.644 133 C HA 0.509 4.969 4.460 0.000 0.000 0.417 133 C C 1.083 176.184 174.990 0.186 0.000 1.304 133 C CA -0.223 58.879 59.018 0.140 0.000 2.035 133 C CB 0.876 28.686 27.740 0.117 0.000 2.673 133 C HN 0.420 nan 8.230 nan 0.000 0.602 134 V N 5.145 125.183 119.914 0.207 0.000 2.304 134 V HA 0.283 4.403 4.120 0.000 0.000 0.278 134 V C -0.098 176.090 176.094 0.157 0.000 1.018 134 V CA -0.255 62.215 62.300 0.283 0.000 0.814 134 V CB 1.092 33.098 31.823 0.305 0.000 1.021 134 V HN 0.698 nan 8.190 nan 0.000 0.440 135 V N 6.196 126.233 119.914 0.204 0.000 2.370 135 V HA 0.435 4.555 4.120 0.000 0.000 0.279 135 V C 0.486 176.664 176.094 0.140 0.000 1.029 135 V CA -0.425 61.911 62.300 0.060 0.000 0.870 135 V CB 1.436 33.287 31.823 0.046 0.000 0.984 135 V HN 0.685 nan 8.190 nan 0.000 0.451 136 M N 4.057 123.643 119.600 -0.024 0.000 2.151 136 M HA 0.537 5.017 4.480 0.000 0.000 0.198 136 M C 0.027 176.354 176.300 0.043 0.000 1.058 136 M CA -0.284 55.036 55.300 0.033 0.000 1.503 136 M CB 0.104 32.636 32.600 -0.114 0.000 1.077 136 M HN 0.357 nan 8.290 nan 0.000 0.755 137 M N 0.447 120.061 119.600 0.023 0.000 2.314 137 M HA 0.266 4.746 4.480 0.000 0.000 0.342 137 M C 0.039 176.470 176.300 0.219 0.000 1.171 137 M CA -0.026 55.345 55.300 0.119 0.000 1.098 137 M CB -0.413 32.222 32.600 0.059 0.000 1.559 137 M HN 0.587 nan 8.290 nan 0.000 0.459 138 H N -1.103 118.008 119.070 0.068 0.000 2.756 138 H HA -0.078 4.478 4.556 0.000 0.000 0.315 138 H C -1.033 174.313 175.328 0.030 0.000 1.210 138 H CA -0.294 55.787 56.048 0.055 0.000 1.150 138 H CB -1.308 28.487 29.762 0.055 0.000 1.463 138 H HN 0.414 nan 8.280 nan 0.000 0.427 139 V N 1.746 121.726 119.914 0.111 0.000 2.483 139 V HA 0.303 4.423 4.120 0.000 0.000 0.295 139 V C 0.211 176.332 176.094 0.046 0.000 1.035 139 V CA -0.751 61.585 62.300 0.060 0.000 0.896 139 V CB 1.987 33.829 31.823 0.031 0.000 0.986 139 V HN 0.170 nan 8.190 nan 0.000 0.447 140 L N 6.691 127.939 121.223 0.042 0.000 2.296 140 L HA 0.655 4.995 4.340 0.000 0.000 0.286 140 L C -0.636 176.263 176.870 0.047 0.000 1.023 140 L CA 0.202 55.070 54.840 0.046 0.000 0.812 140 L CB 1.053 43.139 42.059 0.045 0.000 1.223 140 L HN 0.533 nan 8.230 nan 0.000 0.421 141 I N 5.057 125.663 120.570 0.060 0.000 2.436 141 I HA 0.508 4.678 4.170 0.000 0.000 0.289 141 I C -0.607 175.554 176.117 0.074 0.000 1.010 141 I CA -0.330 61.002 61.300 0.054 0.000 1.098 141 I CB 1.717 39.746 38.000 0.048 0.000 1.266 141 I HN 0.617 nan 8.210 nan 0.000 0.434 142 Q N 5.185 125.010 119.800 0.041 0.000 2.295 142 Q HA 0.235 4.575 4.340 0.000 0.000 0.268 142 Q C -1.329 174.637 176.000 -0.056 0.000 1.010 142 Q CA -0.533 55.275 55.803 0.008 0.000 0.856 142 Q CB 1.662 30.441 28.738 0.067 0.000 1.349 142 Q HN 0.656 nan 8.270 nan 0.000 0.412 143 D N 0.421 120.738 120.400 -0.137 0.000 2.870 143 D HA -0.166 4.474 4.640 0.000 0.000 0.228 143 D C -0.452 175.806 176.300 -0.070 0.000 1.147 143 D CA 1.428 55.351 54.000 -0.128 0.000 0.757 143 D CB -1.720 39.013 40.800 -0.112 0.000 1.091 143 D HN 0.400 nan 8.370 nan 0.000 0.429 144 V N -3.780 116.105 119.914 -0.048 0.000 3.182 144 V HA 0.722 4.842 4.120 0.000 0.000 0.308 144 V C -0.463 175.622 176.094 -0.016 0.000 1.240 144 V CA -1.020 61.264 62.300 -0.026 0.000 1.063 144 V CB 2.888 34.705 31.823 -0.011 0.000 1.076 144 V HN 0.014 nan 8.190 nan 0.000 0.446 145 E N 1.460 121.653 120.200 -0.012 0.000 2.155 145 E HA 0.507 4.857 4.350 0.000 0.000 0.264 145 E C -1.335 175.269 176.600 0.007 0.000 0.886 145 E CA -0.853 55.544 56.400 -0.005 0.000 0.752 145 E CB 1.523 31.210 29.700 -0.023 0.000 1.133 145 E HN 0.687 nan 8.360 nan 0.000 0.414 146 I N 6.137 126.722 120.570 0.024 0.000 2.325 146 I HA 0.271 4.441 4.170 0.000 0.000 0.291 146 I C -2.077 174.062 176.117 0.036 0.000 1.019 146 I CA -2.760 58.560 61.300 0.033 0.000 1.302 146 I CB 0.293 38.321 38.000 0.047 0.000 1.401 146 I HN 0.401 nan 8.210 nan 0.000 0.485 147 P HA 0.167 nan 4.420 nan 0.000 0.271 147 P C -2.481 174.848 177.300 0.048 0.000 1.233 147 P CA -0.907 62.211 63.100 0.029 0.000 0.789 147 P CB -0.384 31.330 31.700 0.023 0.000 0.951 148 P HA 0.071 nan 4.420 nan 0.000 0.268 148 P C 0.731 178.070 177.300 0.065 0.000 1.208 148 P CA 0.954 64.094 63.100 0.066 0.000 0.777 148 P CB 0.038 31.773 31.700 0.059 0.000 0.875 149 G N -0.099 108.749 108.800 0.079 0.000 2.198 149 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 149 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 149 G C -0.002 174.950 174.900 0.087 0.000 1.025 149 G CA -0.055 45.091 45.100 0.077 0.000 0.769 149 G HN 0.449 nan 8.290 nan 0.000 0.507 150 K N -0.768 119.690 120.400 0.098 0.000 2.098 150 K HA 0.607 4.927 4.320 0.000 0.000 0.258 150 K C -0.512 176.187 176.600 0.164 0.000 0.973 150 K CA -1.080 55.274 56.287 0.112 0.000 0.898 150 K CB 1.516 34.065 32.500 0.082 0.000 1.057 150 K HN 0.286 nan 8.250 nan 0.000 0.447 151 Y N 0.462 120.782 120.300 0.033 0.000 2.377 151 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 151 Y C -0.920 175.000 175.900 0.033 0.000 1.011 151 Y CA -0.824 57.296 58.100 0.034 0.000 1.093 151 Y CB 1.292 39.756 38.460 0.008 0.000 1.201 151 Y HN 0.176 nan 8.280 nan 0.000 0.455 152 V N 8.567 128.153 119.914 -0.547 0.000 2.376 152 V HA 0.387 4.507 4.120 0.000 0.000 0.287 152 V C -2.298 173.411 176.094 -0.641 0.000 1.015 152 V CA -2.102 59.959 62.300 -0.398 0.000 0.834 152 V CB 1.132 32.850 31.823 -0.175 0.000 1.001 152 V HN 0.724 nan 8.190 nan 0.000 0.428 153 P HA 0.167 nan 4.420 nan 0.000 0.270 153 P C 0.030 177.256 177.300 -0.124 0.000 1.223 153 P CA -0.003 62.968 63.100 -0.216 0.000 0.785 153 P CB 0.446 32.155 31.700 0.014 0.000 0.923 154 S N 0.616 116.274 115.700 -0.070 0.000 2.549 154 S HA 0.360 4.830 4.470 0.000 0.000 0.286 154 S C 1.480 176.078 174.600 -0.002 0.000 1.314 154 S CA 1.049 59.228 58.200 -0.034 0.000 1.062 154 S CB -0.465 62.709 63.200 -0.044 0.000 0.865 154 S HN 0.908 nan 8.310 nan 0.000 0.498 155 G N 2.383 111.205 108.800 0.038 0.000 2.195 155 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 155 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 155 G C 0.133 175.060 174.900 0.045 0.000 0.984 155 G CA -0.205 44.931 45.100 0.060 0.000 0.633 155 G HN 0.576 nan 8.290 nan 0.000 0.525 156 M N 0.958 120.572 119.600 0.024 0.000 2.239 156 M HA 0.359 4.839 4.480 0.000 0.000 0.348 156 M C 0.317 176.633 176.300 0.026 0.000 1.239 156 M CA 0.429 55.739 55.300 0.017 0.000 1.114 156 M CB 1.276 33.876 32.600 0.000 0.000 1.641 156 M HN -0.057 nan 8.290 nan 0.000 0.453 157 V N 6.429 126.358 119.914 0.026 0.000 2.239 157 V HA 0.313 4.433 4.120 0.000 0.000 0.267 157 V C -0.046 176.062 176.094 0.024 0.000 1.056 157 V CA -0.308 62.009 62.300 0.028 0.000 0.830 157 V CB 0.005 31.846 31.823 0.029 0.000 1.090 157 V HN 0.650 nan 8.190 nan 0.000 0.459 158 I N 4.502 125.086 120.570 0.023 0.000 2.301 158 I HA 0.263 4.433 4.170 0.000 0.000 0.292 158 I C 1.233 177.361 176.117 0.019 0.000 1.046 158 I CA 0.201 61.512 61.300 0.018 0.000 1.282 158 I CB 1.408 39.417 38.000 0.016 0.000 1.409 158 I HN 0.666 nan 8.210 nan 0.000 0.484 159 T N -0.484 114.078 114.554 0.013 0.000 3.058 159 T HA 0.129 4.479 4.350 0.000 0.000 0.278 159 T C 0.462 175.160 174.700 -0.002 0.000 0.974 159 T CA -0.099 62.006 62.100 0.008 0.000 0.893 159 T CB 0.190 69.067 68.868 0.014 0.000 1.138 159 T HN 0.547 nan 8.240 nan 0.000 0.529 160 T N -0.798 113.755 114.554 -0.000 0.000 2.876 160 T HA 0.512 4.862 4.350 0.000 0.000 0.289 160 T C 0.710 175.407 174.700 -0.004 0.000 1.014 160 T CA -0.621 61.477 62.100 -0.004 0.000 0.986 160 T CB 2.469 71.336 68.868 -0.002 0.000 1.021 160 T HN -0.128 nan 8.240 nan 0.000 0.458 161 Q N 1.174 120.969 119.800 -0.008 0.000 2.135 161 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 161 Q C 2.111 178.110 176.000 -0.002 0.000 0.981 161 Q CA 1.988 57.787 55.803 -0.007 0.000 0.856 161 Q CB -0.581 28.150 28.738 -0.011 0.000 0.902 161 Q HN 0.852 nan 8.270 nan 0.000 0.425 162 Q N -0.336 119.463 119.800 -0.001 0.000 2.152 162 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 162 Q C 2.110 178.113 176.000 0.005 0.000 0.985 162 Q CA 2.048 57.852 55.803 0.001 0.000 0.863 162 Q CB -0.116 28.622 28.738 0.001 0.000 0.904 162 Q HN 0.536 nan 8.270 nan 0.000 0.422 163 Q N -0.439 119.365 119.800 0.006 0.000 2.046 163 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 163 Q C 2.172 178.179 176.000 0.012 0.000 0.975 163 Q CA 1.198 57.007 55.803 0.009 0.000 0.836 163 Q CB -0.252 28.491 28.738 0.010 0.000 0.896 163 Q HN 0.446 nan 8.270 nan 0.000 0.428 164 A N 1.405 124.231 122.820 0.010 0.000 2.019 164 A HA -0.191 4.129 4.320 0.000 0.000 0.219 164 A C 1.340 178.932 177.584 0.014 0.000 1.164 164 A CA 1.614 53.659 52.037 0.012 0.000 0.644 164 A CB -0.250 18.755 19.000 0.008 0.000 0.805 164 A HN 0.214 nan 8.150 nan 0.000 0.449 165 D N -0.843 119.563 120.400 0.010 0.000 2.355 165 D HA 0.011 4.651 4.640 0.000 0.000 0.218 165 D C 0.812 177.121 176.300 0.014 0.000 1.004 165 D CA 0.429 54.435 54.000 0.011 0.000 0.880 165 D CB 0.063 40.867 40.800 0.005 0.000 0.911 165 D HN 0.168 nan 8.370 nan 0.000 0.528 166 R N 0.482 120.992 120.500 0.017 0.000 2.767 166 R HA 0.305 4.645 4.340 0.000 0.000 0.377 166 R C -0.144 176.173 176.300 0.030 0.000 1.151 166 R CA -0.268 55.844 56.100 0.020 0.000 1.046 166 R CB 0.311 30.622 30.300 0.017 0.000 1.404 166 R HN 0.137 nan 8.270 nan 0.000 0.580 167 L N 2.673 123.918 121.223 0.036 0.000 2.334 167 L HA 0.430 4.770 4.340 0.000 0.000 0.277 167 L C -1.720 175.189 176.870 0.065 0.000 1.075 167 L CA -1.863 53.010 54.840 0.055 0.000 0.804 167 L CB 1.137 43.229 42.059 0.054 0.000 1.174 167 L HN -0.112 nan 8.230 nan 0.000 0.438 168 P HA 0.105 nan 4.420 nan 0.000 0.274 168 P C -1.155 176.196 177.300 0.085 0.000 1.237 168 P CA -0.578 62.568 63.100 0.076 0.000 0.793 168 P CB 0.581 32.329 31.700 0.080 0.000 0.977 169 N N 0.098 118.826 118.700 0.046 0.000 2.508 169 N HA 0.115 4.855 4.740 0.000 0.000 0.264 169 N C 0.184 175.712 175.510 0.031 0.000 1.216 169 N CA -0.270 52.806 53.050 0.043 0.000 0.943 169 N CB 0.340 38.838 38.487 0.017 0.000 1.113 169 N HN 0.271 nan 8.380 nan 0.000 0.447 170 V N -0.811 119.135 119.914 0.054 0.000 3.032 170 V HA 0.102 4.222 4.120 0.000 0.000 0.307 170 V C 0.673 176.732 176.094 -0.059 0.000 1.097 170 V CA -0.125 62.188 62.300 0.021 0.000 1.191 170 V CB 0.434 32.300 31.823 0.072 0.000 0.964 170 V HN 0.464 nan 8.190 nan 0.000 0.494 171 E N 2.064 122.188 120.200 -0.127 0.000 2.254 171 E HA 0.225 4.575 4.350 0.000 0.000 0.261 171 E C 0.782 177.300 176.600 -0.137 0.000 1.051 171 E CA -0.405 55.913 56.400 -0.136 0.000 0.902 171 E CB 1.489 31.081 29.700 -0.180 0.000 1.168 171 E HN 0.897 nan 8.360 nan 0.000 0.423 172 E N 0.823 120.928 120.200 -0.159 0.000 2.085 172 E HA -0.211 4.139 4.350 0.000 0.000 0.194 172 E C 1.738 178.116 176.600 -0.370 0.000 0.994 172 E CA 1.796 58.035 56.400 -0.269 0.000 0.801 172 E CB 0.105 29.658 29.700 -0.246 0.000 0.743 172 E HN 0.498 nan 8.360 nan 0.000 0.453 173 S N 0.806 116.378 115.700 -0.214 0.000 2.383 173 S HA -0.198 4.272 4.470 0.000 0.000 0.229 173 S C 1.522 176.088 174.600 -0.057 0.000 1.030 173 S CA 1.423 59.556 58.200 -0.112 0.000 1.002 173 S CB -0.313 62.838 63.200 -0.081 0.000 0.829 173 S HN 0.260 nan 8.310 nan 0.000 0.467 174 D N 1.987 122.336 120.400 -0.085 0.000 2.117 174 D HA -0.015 4.625 4.640 0.000 0.000 0.197 174 D C 2.002 178.358 176.300 0.093 0.000 0.987 174 D CA 1.273 55.278 54.000 0.008 0.000 0.829 174 D CB -0.361 40.446 40.800 0.010 0.000 0.961 174 D HN 0.471 nan 8.370 nan 0.000 0.460 175 I N 0.494 121.062 120.570 -0.003 0.000 2.226 175 I HA -0.249 3.921 4.170 0.000 0.000 0.245 175 I C 2.272 178.450 176.117 0.103 0.000 1.100 175 I CA 1.153 62.465 61.300 0.019 0.000 1.374 175 I CB -0.416 37.548 38.000 -0.060 0.000 1.057 175 I HN 0.097 nan 8.210 nan 0.000 0.413 176 H N -0.269 118.846 119.070 0.074 0.000 2.326 176 H HA -0.213 4.343 4.556 0.000 0.000 0.301 176 H C 2.147 177.537 175.328 0.103 0.000 1.081 176 H CA 1.577 57.668 56.048 0.070 0.000 1.334 176 H CB -0.141 29.647 29.762 0.043 0.000 1.385 176 H HN 0.260 nan 8.280 nan 0.000 0.504 177 F N 1.919 121.917 119.950 0.080 0.000 2.065 177 F HA -0.296 4.232 4.527 0.000 0.000 0.298 177 F C 2.504 178.306 175.800 0.004 0.000 1.112 177 F CA 1.390 59.386 58.000 -0.007 0.000 1.212 177 F CB -0.631 38.290 39.000 -0.132 0.000 0.975 177 F HN 0.100 nan 8.300 nan 0.000 0.476 178 A N -0.324 122.428 122.820 -0.113 0.000 1.883 178 A HA -0.268 4.052 4.320 0.000 0.000 0.217 178 A C 2.119 179.685 177.584 -0.030 0.000 1.186 178 A CA 1.917 53.875 52.037 -0.132 0.000 0.624 178 A CB -1.028 18.022 19.000 0.083 0.000 0.822 178 A HN 0.550 nan 8.150 nan 0.000 0.444 179 Q N -0.881 118.949 119.800 0.050 0.000 2.245 179 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 179 Q C 1.825 177.857 176.000 0.054 0.000 0.955 179 Q CA 1.783 57.624 55.803 0.064 0.000 0.870 179 Q CB -0.663 28.133 28.738 0.097 0.000 0.945 179 Q HN 0.843 nan 8.270 nan 0.000 0.461 180 H N -0.766 118.281 119.070 -0.039 0.000 2.353 180 H HA -0.070 4.486 4.556 0.000 0.000 0.300 180 H C 1.611 176.903 175.328 -0.061 0.000 1.090 180 H CA 1.759 57.779 56.048 -0.047 0.000 1.327 180 H CB 0.407 30.148 29.762 -0.036 0.000 1.383 180 H HN 0.187 nan 8.280 nan 0.000 0.508 181 V N 0.622 120.463 119.914 -0.120 0.000 2.332 181 V HA -0.235 3.885 4.120 0.000 0.000 0.248 181 V C 2.900 178.952 176.094 -0.071 0.000 1.055 181 V CA 1.412 63.645 62.300 -0.112 0.000 1.038 181 V CB -0.651 31.132 31.823 -0.066 0.000 0.651 181 V HN 0.238 nan 8.190 nan 0.000 0.450 182 V N 1.012 120.903 119.914 -0.039 0.000 2.287 182 V HA -0.210 3.910 4.120 0.000 0.000 0.248 182 V C 2.657 178.720 176.094 -0.053 0.000 1.053 182 V CA 2.339 64.629 62.300 -0.016 0.000 1.027 182 V CB -1.424 30.405 31.823 0.009 0.000 0.646 182 V HN 0.615 nan 8.190 nan 0.000 0.447 183 G N -0.151 108.593 108.800 -0.094 0.000 2.418 183 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 183 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 183 G C 1.514 176.316 174.900 -0.164 0.000 1.158 183 G CA 0.824 45.851 45.100 -0.122 0.000 0.771 183 G HN 0.372 nan 8.290 nan 0.000 0.545 184 I N 1.559 121.983 120.570 -0.244 0.000 2.163 184 I HA -0.169 4.001 4.170 0.000 0.000 0.243 184 I C 2.384 178.440 176.117 -0.103 0.000 1.085 184 I CA 1.180 62.359 61.300 -0.201 0.000 1.347 184 I CB -0.876 36.992 38.000 -0.220 0.000 1.044 184 I HN 0.218 nan 8.210 nan 0.000 0.408 185 N N 0.684 119.353 118.700 -0.052 0.000 2.188 185 N HA -0.178 4.562 4.740 0.000 0.000 0.184 185 N C 1.662 177.133 175.510 -0.065 0.000 1.018 185 N CA 1.043 54.092 53.050 -0.001 0.000 0.858 185 N CB -0.082 38.479 38.487 0.123 0.000 0.989 185 N HN 0.501 nan 8.380 nan 0.000 0.426 186 E N 1.023 121.189 120.200 -0.056 0.000 2.118 186 E HA -0.134 4.216 4.350 0.000 0.000 0.195 186 E C 1.964 178.498 176.600 -0.109 0.000 0.992 186 E CA 1.072 57.429 56.400 -0.072 0.000 0.804 186 E CB -0.041 29.599 29.700 -0.100 0.000 0.741 186 E HN 0.344 nan 8.360 nan 0.000 0.458 187 A N 0.969 123.715 122.820 -0.123 0.000 1.929 187 A HA -0.107 4.213 4.320 0.000 0.000 0.216 187 A C 2.166 179.646 177.584 -0.173 0.000 1.176 187 A CA 0.793 52.750 52.037 -0.133 0.000 0.628 187 A CB -0.481 18.447 19.000 -0.120 0.000 0.816 187 A HN 0.109 nan 8.150 nan 0.000 0.444 188 L N -0.702 120.404 121.223 -0.195 0.000 2.017 188 L HA -0.178 4.162 4.340 0.000 0.000 0.208 188 L C 2.642 179.336 176.870 -0.293 0.000 1.073 188 L CA 1.567 56.248 54.840 -0.266 0.000 0.745 188 L CB -0.567 41.377 42.059 -0.191 0.000 0.894 188 L HN 0.576 nan 8.230 nan 0.000 0.432 189 L N -0.970 120.074 121.223 -0.298 0.000 2.012 189 L HA -0.259 4.081 4.340 0.000 0.000 0.210 189 L C 2.792 179.599 176.870 -0.105 0.000 1.073 189 L CA 1.937 56.684 54.840 -0.155 0.000 0.748 189 L CB -0.272 41.777 42.059 -0.018 0.000 0.891 189 L HN 0.229 nan 8.230 nan 0.000 0.431 190 S N -0.245 115.396 115.700 -0.098 0.000 2.368 190 S HA -0.146 4.324 4.470 0.000 0.000 0.225 190 S C 1.989 176.506 174.600 -0.138 0.000 1.030 190 S CA 1.381 59.532 58.200 -0.082 0.000 0.999 190 S CB -0.867 62.285 63.200 -0.080 0.000 0.844 190 S HN 0.709 nan 8.310 nan 0.000 0.459 191 G N -0.451 108.220 108.800 -0.216 0.000 2.446 191 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 191 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 191 G C 1.179 175.876 174.900 -0.338 0.000 1.168 191 G CA 1.033 45.961 45.100 -0.287 0.000 0.771 191 G HN 0.593 nan 8.290 nan 0.000 0.551 192 Y N 0.904 120.984 120.300 -0.367 0.000 2.224 192 Y HA -0.081 4.469 4.550 0.000 0.000 0.289 192 Y C 3.169 178.769 175.900 -0.501 0.000 1.146 192 Y CA 1.472 59.213 58.100 -0.599 0.000 1.182 192 Y CB -0.346 37.355 38.460 -1.265 0.000 0.983 192 Y HN 0.282 nan 8.280 nan 0.000 0.524 193 Q N -1.588 118.085 119.800 -0.212 0.000 2.079 193 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 193 Q C 2.550 178.541 176.000 -0.016 0.000 0.974 193 Q CA 1.466 57.252 55.803 -0.027 0.000 0.840 193 Q CB -0.648 28.116 28.738 0.044 0.000 0.898 193 Q HN 0.566 nan 8.270 nan 0.000 0.430 194 c N 0.741 119.310 118.600 -0.053 0.000 2.401 194 c HA -0.170 4.400 4.570 0.000 0.000 0.276 194 c C 2.820 176.891 174.090 -0.032 0.000 1.233 194 c CA 1.220 57.523 56.329 -0.044 0.000 1.753 194 c CB -0.992 41.477 42.510 -0.069 0.000 2.029 194 c HN 0.594 nan 8.230 nan 0.000 0.478 195 A N -0.339 122.455 122.820 -0.044 0.000 2.015 195 A HA -0.117 4.203 4.320 0.000 0.000 0.219 195 A C 1.989 179.586 177.584 0.020 0.000 1.163 195 A CA 1.628 53.656 52.037 -0.015 0.000 0.646 195 A CB -0.551 18.444 19.000 -0.008 0.000 0.806 195 A HN 0.832 nan 8.150 nan 0.000 0.448 196 E N -0.396 119.826 120.200 0.037 0.000 2.479 196 E HA 0.014 4.364 4.350 0.000 0.000 0.193 196 E C -0.162 176.461 176.600 0.038 0.000 1.049 196 E CA -0.269 56.165 56.400 0.056 0.000 0.870 196 E CB 0.100 29.861 29.700 0.101 0.000 0.944 196 E HN 0.428 nan 8.360 nan 0.000 0.492 197 N N 1.384 120.098 118.700 0.023 0.000 2.443 197 N HA 0.062 4.802 4.740 0.000 0.000 0.269 197 N C 0.472 175.987 175.510 0.009 0.000 0.985 197 N CA -0.178 52.882 53.050 0.017 0.000 0.921 197 N CB 1.346 39.842 38.487 0.014 0.000 1.195 197 N HN -0.052 nan 8.380 nan 0.000 0.492 198 I N 4.460 125.035 120.570 0.009 0.000 2.264 198 I HA -0.191 3.979 4.170 0.000 0.000 0.248 198 I C 2.051 178.168 176.117 0.001 0.000 1.111 198 I CA 1.497 62.800 61.300 0.005 0.000 1.382 198 I CB -0.271 37.732 38.000 0.006 0.000 1.060 198 I HN 0.710 nan 8.210 nan 0.000 0.418 199 A N -1.214 121.607 122.820 0.002 0.000 1.972 199 A HA -0.257 4.063 4.320 0.000 0.000 0.219 199 A C 2.533 180.114 177.584 -0.004 0.000 1.169 199 A CA 1.755 53.792 52.037 -0.001 0.000 0.635 199 A CB -1.424 17.577 19.000 0.001 0.000 0.810 199 A HN 0.617 nan 8.150 nan 0.000 0.446 200 c N -1.670 116.926 118.600 -0.006 0.000 2.522 200 c HA 0.161 4.731 4.570 0.000 0.000 0.280 200 c C 2.354 176.434 174.090 -0.017 0.000 1.303 200 c CA 1.039 57.360 56.329 -0.013 0.000 1.709 200 c CB -0.862 41.639 42.510 -0.015 0.000 2.071 200 c HN 0.581 nan 8.230 nan 0.000 0.492 201 I N 1.278 121.839 120.570 -0.014 0.000 2.584 201 I HA 0.179 4.349 4.170 0.000 0.000 0.255 201 I C 2.472 178.581 176.117 -0.012 0.000 1.145 201 I CA 1.378 62.668 61.300 -0.017 0.000 1.462 201 I CB -0.543 37.449 38.000 -0.013 0.000 1.102 201 I HN 0.312 nan 8.210 nan 0.000 0.433 202 A N 1.653 124.468 122.820 -0.008 0.000 1.884 202 A HA -0.177 4.143 4.320 0.000 0.000 0.219 202 A C 0.067 177.646 177.584 -0.008 0.000 1.197 202 A CA 2.446 54.479 52.037 -0.006 0.000 0.637 202 A CB -2.335 16.663 19.000 -0.004 0.000 0.827 202 A HN 0.360 nan 8.150 nan 0.000 0.450 203 P HA -0.098 nan 4.420 nan 0.000 0.217 203 P C 1.339 178.630 177.300 -0.014 0.000 1.150 203 P CA 0.948 64.041 63.100 -0.011 0.000 0.832 203 P CB -0.139 31.554 31.700 -0.011 0.000 0.787 204 I N -1.017 119.543 120.570 -0.018 0.000 2.252 204 I HA -0.202 3.968 4.170 0.000 0.000 0.245 204 I C 2.623 178.729 176.117 -0.018 0.000 1.102 204 I CA 1.100 62.387 61.300 -0.021 0.000 1.385 204 I CB -0.351 37.631 38.000 -0.030 0.000 1.064 204 I HN -0.160 nan 8.210 nan 0.000 0.414 205 R N 1.756 122.247 120.500 -0.015 0.000 2.081 205 R HA -0.133 4.207 4.340 0.000 0.000 0.235 205 R C 1.862 178.157 176.300 -0.009 0.000 1.131 205 R CA 1.702 57.796 56.100 -0.011 0.000 0.960 205 R CB -0.604 29.691 30.300 -0.008 0.000 0.856 205 R HN 0.324 nan 8.270 nan 0.000 0.436 206 N N 0.698 119.393 118.700 -0.008 0.000 2.459 206 N HA -0.105 4.635 4.740 0.000 0.000 0.181 206 N C 0.830 176.335 175.510 -0.008 0.000 1.046 206 N CA 0.899 53.945 53.050 -0.007 0.000 0.904 206 N CB 0.067 38.550 38.487 -0.006 0.000 0.964 206 N HN 0.493 nan 8.380 nan 0.000 0.444 207 E N 0.392 120.586 120.200 -0.010 0.000 2.427 207 E HA 0.024 4.374 4.350 0.000 0.000 0.196 207 E C 0.777 177.371 176.600 -0.009 0.000 1.028 207 E CA -0.028 56.366 56.400 -0.010 0.000 0.864 207 E CB 0.476 30.168 29.700 -0.012 0.000 0.813 207 E HN 0.282 nan 8.360 nan 0.000 0.514 208 L N 0.000 121.218 121.223 -0.009 0.000 2.949 208 L HA 0.000 4.340 4.340 0.000 0.000 0.249 208 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 208 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502