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 1lk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KMTWTMKAAE EAEAVANINc SEHGRAFLDG IISEGSPKcE cNTcYTGPDc DATA SEQUENCE SEKIQGcSAD VASGDGLFLE EYWKQHKEAS AVLVSPWHRM SYFFNPVSNF DATA SEQUENCE ISFELEKTIK ELHEVVGNAA AKDRYIVFGV GVTQLIHGLV ISLSPNMTAT DATA SEQUENCE PDAPESKVVA HAPFYPVFRE QTKYFDKKGY VWAGNAANYV NVSNPEQYIE DATA SEQUENCE MVTSPNNPEG LLRHAVIKGC KSIYDMVYYW PHYTPIKYKA DEDILLFTMS DATA SEQUENCE KFTGHSGSRF GWALIKDESV YNNLLNYMTK NTEGTPRETQ LRSLKVLKEV DATA SEQUENCE VAMVKTQKGT MRDLNTFGFK KLRERWVNIT ALLDQSDRFS YQELPQSEYC DATA SEQUENCE NYFRRMRPPS PSYAWVKcEW EEDKDcYQTF QNGRINTQNG VGFEASSRYV DATA SEQUENCE RLSLIKTQDD FDQLMYYLKD MVKAK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.556 176.600 -0.073 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 M N 2.712 122.263 119.600 -0.081 0.000 2.181 2 M HA 0.433 4.912 4.480 -0.001 0.000 0.323 2 M C 0.708 176.948 176.300 -0.100 0.000 1.004 2 M CA -0.505 54.714 55.300 -0.134 0.000 0.941 2 M CB 2.129 34.650 32.600 -0.131 0.000 1.579 2 M HN 1.079 nan 8.290 nan 0.000 0.427 3 T N -1.061 113.411 114.554 -0.135 0.000 3.257 3 T HA 0.144 4.494 4.350 -0.001 0.000 0.176 3 T C 1.275 175.982 174.700 0.012 0.000 0.892 3 T CA -0.228 61.859 62.100 -0.021 0.000 1.147 3 T CB -0.307 68.605 68.868 0.073 0.000 1.840 3 T HN 0.813 nan 8.240 nan 0.000 0.375 4 W N 3.153 124.479 121.300 0.043 0.000 2.525 4 W HA 0.051 4.711 4.660 -0.001 0.000 0.259 4 W C 1.351 177.898 176.519 0.047 0.000 1.253 4 W CA 1.437 58.814 57.345 0.053 0.000 1.262 4 W CB -1.670 27.840 29.460 0.083 0.000 1.122 4 W HN 0.572 nan 8.180 nan 0.000 0.607 5 T N -1.953 112.320 114.554 -0.468 0.000 3.100 5 T HA -0.017 4.333 4.350 -0.001 0.000 0.253 5 T C 1.565 176.166 174.700 -0.166 0.000 1.118 5 T CA 0.715 62.574 62.100 -0.400 0.000 1.058 5 T CB -0.307 68.172 68.868 -0.648 0.000 0.953 5 T HN -0.002 nan 8.240 nan 0.000 0.515 6 M N 1.609 121.145 119.600 -0.107 0.000 2.117 6 M HA 0.049 4.528 4.480 -0.001 0.000 0.262 6 M C 1.981 178.268 176.300 -0.022 0.000 1.065 6 M CA 1.518 56.782 55.300 -0.060 0.000 1.114 6 M CB -0.353 32.225 32.600 -0.036 0.000 1.361 6 M HN -0.075 nan 8.290 nan 0.000 0.408 7 K N 0.074 120.482 120.400 0.014 0.000 2.057 7 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 7 K C 2.057 178.668 176.600 0.018 0.000 1.049 7 K CA 1.603 57.906 56.287 0.025 0.000 0.931 7 K CB -0.984 31.546 32.500 0.050 0.000 0.714 7 K HN 0.489 nan 8.250 nan 0.000 0.440 8 A N 1.265 124.097 122.820 0.021 0.000 1.930 8 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 8 A C 2.395 179.971 177.584 -0.013 0.000 1.175 8 A CA 1.898 53.943 52.037 0.012 0.000 0.627 8 A CB -0.497 18.516 19.000 0.021 0.000 0.815 8 A HN 0.296 nan 8.150 nan 0.000 0.443 9 A N -0.122 122.676 122.820 -0.036 0.000 1.898 9 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 9 A C 1.902 179.470 177.584 -0.027 0.000 1.181 9 A CA 1.625 53.636 52.037 -0.044 0.000 0.620 9 A CB -0.551 18.409 19.000 -0.067 0.000 0.819 9 A HN 0.616 nan 8.150 nan 0.000 0.442 10 E N -0.201 119.986 120.200 -0.021 0.000 2.058 10 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 10 E C 2.052 178.648 176.600 -0.007 0.000 0.997 10 E CA 1.588 57.980 56.400 -0.013 0.000 0.801 10 E CB -0.218 29.479 29.700 -0.007 0.000 0.746 10 E HN 0.731 nan 8.360 nan 0.000 0.450 11 E N 0.358 120.559 120.200 0.000 0.000 2.051 11 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 11 E C 2.110 178.714 176.600 0.006 0.000 0.991 11 E CA 0.946 57.350 56.400 0.007 0.000 0.799 11 E CB -0.155 29.554 29.700 0.015 0.000 0.748 11 E HN 0.239 nan 8.360 nan 0.000 0.449 12 A N 1.445 124.266 122.820 0.003 0.000 1.933 12 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 12 A C 1.913 179.497 177.584 -0.001 0.000 1.175 12 A CA 1.362 53.403 52.037 0.006 0.000 0.628 12 A CB -0.324 18.675 19.000 -0.002 0.000 0.814 12 A HN 0.165 nan 8.150 nan 0.000 0.444 13 E N -0.392 119.802 120.200 -0.010 0.000 2.158 13 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 13 E C 2.307 178.898 176.600 -0.015 0.000 0.982 13 E CA 0.681 57.072 56.400 -0.016 0.000 0.823 13 E CB -0.221 29.466 29.700 -0.021 0.000 0.766 13 E HN 0.615 nan 8.360 nan 0.000 0.468 14 A N 1.530 124.343 122.820 -0.011 0.000 1.902 14 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 14 A C 2.558 180.133 177.584 -0.015 0.000 1.181 14 A CA 1.718 53.748 52.037 -0.012 0.000 0.623 14 A CB -0.858 18.138 19.000 -0.006 0.000 0.818 14 A HN 0.234 nan 8.150 nan 0.000 0.443 15 V N -2.597 117.312 119.914 -0.009 0.000 2.453 15 V HA 0.032 4.151 4.120 -0.001 0.000 0.247 15 V C 2.454 178.527 176.094 -0.036 0.000 1.048 15 V CA 1.767 64.057 62.300 -0.015 0.000 1.049 15 V CB -1.305 30.522 31.823 0.008 0.000 0.672 15 V HN 0.499 nan 8.190 nan 0.000 0.457 16 A N 0.713 123.517 122.820 -0.026 0.000 2.067 16 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 16 A C 1.937 179.493 177.584 -0.047 0.000 1.158 16 A CA 1.721 53.736 52.037 -0.038 0.000 0.661 16 A CB -0.770 18.218 19.000 -0.019 0.000 0.801 16 A HN 0.614 nan 8.150 nan 0.000 0.452 17 N N -0.242 118.435 118.700 -0.038 0.000 2.412 17 N HA 0.134 4.874 4.740 -0.001 0.000 0.184 17 N C 0.214 175.698 175.510 -0.042 0.000 1.101 17 N CA 0.081 53.108 53.050 -0.038 0.000 0.881 17 N CB -0.105 38.364 38.487 -0.030 0.000 0.969 17 N HN 0.483 nan 8.380 nan 0.000 0.459 18 I N 1.729 122.271 120.570 -0.047 0.000 2.752 18 I HA -0.111 4.058 4.170 -0.001 0.000 0.289 18 I C 0.898 176.982 176.117 -0.055 0.000 1.197 18 I CA -0.036 61.236 61.300 -0.047 0.000 1.432 18 I CB 0.181 38.150 38.000 -0.052 0.000 1.359 18 I HN -0.049 nan 8.210 nan 0.000 0.571 19 N N 6.340 125.014 118.700 -0.044 0.000 2.405 19 N HA 0.097 4.836 4.740 -0.001 0.000 0.260 19 N C -0.448 175.034 175.510 -0.046 0.000 1.152 19 N CA -0.165 52.858 53.050 -0.045 0.000 0.948 19 N CB 0.582 39.049 38.487 -0.033 0.000 1.111 19 N HN 0.582 nan 8.380 nan 0.000 0.485 20 c N 2.563 121.125 118.600 -0.063 0.000 2.742 20 c HA 0.259 4.828 4.570 -0.001 0.000 0.283 20 c C 1.063 175.113 174.090 -0.066 0.000 1.451 20 c CA 0.044 56.338 56.329 -0.059 0.000 1.785 20 c CB -2.279 40.181 42.510 -0.084 0.000 2.664 20 c HN 0.946 nan 8.230 nan 0.000 0.544 21 S N 1.523 117.181 115.700 -0.069 0.000 3.330 21 S HA -0.256 4.213 4.470 -0.001 0.000 0.630 21 S C 0.143 174.623 174.600 -0.200 0.000 2.776 21 S CA 1.167 59.307 58.200 -0.100 0.000 3.494 21 S CB -0.579 62.601 63.200 -0.034 0.000 0.291 21 S HN 0.496 nan 8.310 nan 0.000 1.451 22 E N 1.188 121.150 120.200 -0.397 0.000 2.496 22 E HA 0.218 4.568 4.350 -0.001 0.000 0.200 22 E C 0.340 176.548 176.600 -0.652 0.000 1.016 22 E CA 0.015 56.128 56.400 -0.478 0.000 0.962 22 E CB -0.055 29.363 29.700 -0.469 0.000 1.071 22 E HN 0.673 nan 8.360 nan 0.000 0.457 23 H N -0.793 118.130 119.070 -0.246 0.000 2.785 23 H HA 0.444 5.000 4.556 -0.001 0.000 0.268 23 H C 0.753 175.964 175.328 -0.194 0.000 1.153 23 H CA 0.231 56.063 56.048 -0.361 0.000 1.111 23 H CB 1.575 30.855 29.762 -0.803 0.000 1.633 23 H HN 0.121 nan 8.280 nan 0.000 0.576 24 G N 0.816 109.577 108.800 -0.065 0.000 2.548 24 G HA2 0.491 4.451 3.960 -0.001 0.000 0.301 24 G HA3 0.491 4.451 3.960 -0.001 0.000 0.301 24 G C -1.368 173.462 174.900 -0.116 0.000 1.349 24 G CA -0.934 44.135 45.100 -0.053 0.000 0.792 24 G HN 0.170 nan 8.290 nan 0.000 0.481 25 R N -0.986 119.402 120.500 -0.186 0.000 2.690 25 R HA 0.823 5.162 4.340 -0.001 0.000 0.269 25 R C -1.463 174.549 176.300 -0.479 0.000 1.037 25 R CA -0.254 55.654 56.100 -0.320 0.000 0.877 25 R CB 1.021 31.085 30.300 -0.394 0.000 1.255 25 R HN 1.778 nan 8.270 nan 0.000 0.467 26 A N 1.645 124.180 122.820 -0.475 0.000 2.356 26 A HA 0.857 5.177 4.320 -0.001 0.000 0.323 26 A C -1.427 175.856 177.584 -0.503 0.000 1.119 26 A CA -0.627 51.158 52.037 -0.420 0.000 0.790 26 A CB 0.944 19.842 19.000 -0.170 0.000 1.273 26 A HN 0.435 nan 8.150 nan 0.000 0.452 27 F N 0.108 120.062 119.950 0.006 0.000 2.598 27 F HA 0.458 4.984 4.527 -0.001 0.000 0.327 27 F C 1.264 177.065 175.800 0.002 0.000 1.057 27 F CA -0.784 57.218 58.000 0.003 0.000 0.957 27 F CB 1.491 40.494 39.000 0.005 0.000 1.278 27 F HN 0.478 nan 8.300 nan 0.000 0.484 28 L N 0.676 122.029 121.223 0.217 0.000 2.079 28 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 28 L C 1.239 178.165 176.870 0.092 0.000 1.081 28 L CA 1.573 56.479 54.840 0.110 0.000 0.752 28 L CB -0.314 41.789 42.059 0.074 0.000 0.896 28 L HN 0.656 nan 8.230 nan 0.000 0.433 29 D N -0.829 119.634 120.400 0.105 0.000 2.427 29 D HA 0.089 4.728 4.640 -0.001 0.000 0.224 29 D C 0.816 177.172 176.300 0.094 0.000 1.157 29 D CA -0.165 53.877 54.000 0.071 0.000 0.828 29 D CB -0.404 40.417 40.800 0.035 0.000 0.974 29 D HN 0.046 nan 8.370 nan 0.000 0.498 30 G N 0.468 109.349 108.800 0.136 0.000 2.636 30 G HA2 0.303 4.262 3.960 -0.001 0.000 0.246 30 G HA3 0.303 4.262 3.960 -0.001 0.000 0.246 30 G C 0.291 175.237 174.900 0.076 0.000 1.216 30 G CA -0.707 44.470 45.100 0.129 0.000 0.854 30 G HN 0.314 nan 8.290 nan 0.000 0.572 31 I N 1.202 121.813 120.570 0.067 0.000 2.662 31 I HA -0.068 4.101 4.170 -0.001 0.000 0.285 31 I C 0.392 176.532 176.117 0.038 0.000 1.161 31 I CA -0.091 61.237 61.300 0.047 0.000 1.415 31 I CB 0.345 38.371 38.000 0.045 0.000 1.385 31 I HN 0.100 nan 8.210 nan 0.000 0.552 32 I N 5.771 126.360 120.570 0.032 0.000 2.529 32 I HA 0.094 4.264 4.170 -0.001 0.000 0.284 32 I C 0.524 176.654 176.117 0.021 0.000 1.082 32 I CA 0.514 61.830 61.300 0.025 0.000 1.406 32 I CB 1.051 39.065 38.000 0.023 0.000 1.405 32 I HN 0.506 nan 8.210 nan 0.000 0.548 33 S N 5.911 121.622 115.700 0.018 0.000 2.672 33 S HA 0.289 4.759 4.470 -0.001 0.000 0.291 33 S C -0.114 174.493 174.600 0.012 0.000 1.145 33 S CA -0.393 57.816 58.200 0.015 0.000 1.013 33 S CB 0.700 63.909 63.200 0.015 0.000 1.017 33 S HN 0.625 nan 8.310 nan 0.000 0.487 34 E N 2.683 122.890 120.200 0.011 0.000 2.440 34 E HA -0.233 4.116 4.350 -0.001 0.000 0.246 34 E C 0.852 177.458 176.600 0.009 0.000 1.165 34 E CA 1.288 57.694 56.400 0.009 0.000 0.726 34 E CB -1.647 28.058 29.700 0.008 0.000 1.271 34 E HN 1.617 nan 8.360 nan 0.000 0.397 35 G N -1.346 107.460 108.800 0.010 0.000 2.176 35 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 35 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 35 G C 0.241 175.147 174.900 0.011 0.000 0.979 35 G CA 0.498 45.604 45.100 0.010 0.000 0.641 35 G HN 0.432 nan 8.290 nan 0.000 0.530 36 S N 1.282 116.989 115.700 0.010 0.000 2.549 36 S HA 0.721 5.191 4.470 -0.001 0.000 0.280 36 S C -2.796 171.812 174.600 0.013 0.000 1.109 36 S CA -0.946 57.260 58.200 0.009 0.000 0.905 36 S CB 3.155 66.356 63.200 0.003 0.000 1.081 36 S HN 0.199 nan 8.310 nan 0.000 0.477 37 P HA 0.156 nan 4.420 nan 0.000 0.271 37 P C -0.871 176.434 177.300 0.009 0.000 1.216 37 P CA -0.241 62.873 63.100 0.024 0.000 0.771 37 P CB 0.272 31.996 31.700 0.039 0.000 0.864 38 K N 1.738 122.149 120.400 0.017 0.000 2.355 38 K HA 0.159 4.479 4.320 -0.001 0.000 0.270 38 K C 0.082 176.674 176.600 -0.014 0.000 1.003 38 K CA -0.304 55.988 56.287 0.008 0.000 0.957 38 K CB 0.224 32.737 32.500 0.022 0.000 0.939 38 K HN 0.483 nan 8.250 nan 0.000 0.482 39 c N 2.669 121.255 118.600 -0.023 0.000 2.648 39 c HA 0.039 4.608 4.570 -0.001 0.000 0.419 39 c C 0.407 174.483 174.090 -0.024 0.000 1.352 39 c CA -0.189 56.110 56.329 -0.051 0.000 1.816 39 c CB -0.920 41.570 42.510 -0.035 0.000 2.598 39 c HN 0.639 nan 8.230 nan 0.000 0.598 40 E N 1.910 122.079 120.200 -0.051 0.000 2.109 40 E HA 0.296 4.645 4.350 -0.001 0.000 0.278 40 E C -0.638 175.978 176.600 0.027 0.000 0.954 40 E CA -0.374 56.036 56.400 0.017 0.000 0.779 40 E CB 0.762 30.503 29.700 0.067 0.000 1.093 40 E HN 0.668 nan 8.360 nan 0.000 0.401 41 c N 3.271 121.911 118.600 0.066 0.000 2.405 41 c HA 0.279 4.849 4.570 -0.001 0.000 0.365 41 c C 0.747 174.915 174.090 0.130 0.000 1.233 41 c CA -1.203 55.184 56.329 0.097 0.000 2.230 41 c CB 0.017 42.610 42.510 0.138 0.000 2.443 41 c HN 0.707 nan 8.230 nan 0.000 0.556 42 N N 1.176 119.964 118.700 0.146 0.000 2.340 42 N HA 0.098 4.838 4.740 -0.001 0.000 0.236 42 N C 0.170 175.829 175.510 0.248 0.000 1.296 42 N CA 0.313 53.475 53.050 0.186 0.000 0.896 42 N CB 0.165 38.761 38.487 0.180 0.000 1.127 42 N HN 0.671 nan 8.380 nan 0.000 0.442 43 T N 0.587 115.266 114.554 0.209 0.000 2.923 43 T HA -0.044 4.305 4.350 -0.001 0.000 0.304 43 T C 0.817 175.599 174.700 0.137 0.000 1.044 43 T CA 0.072 62.268 62.100 0.160 0.000 1.141 43 T CB -0.341 68.612 68.868 0.141 0.000 1.023 43 T HN 0.664 nan 8.240 nan 0.000 0.533 44 c N 1.699 120.318 118.600 0.030 0.000 4.392 44 c HA -0.153 4.417 4.570 -0.001 0.000 0.280 44 c C 0.183 174.059 174.090 -0.358 0.000 1.381 44 c CA 0.304 56.550 56.329 -0.137 0.000 1.871 44 c CB -3.150 39.251 42.510 -0.183 0.000 1.323 44 c HN 0.888 nan 8.230 nan 0.000 0.772 45 Y N -0.994 119.284 120.300 -0.038 0.000 2.509 45 Y HA 0.706 5.255 4.550 -0.001 0.000 0.341 45 Y C 0.460 176.349 175.900 -0.019 0.000 1.038 45 Y CA 0.209 58.272 58.100 -0.062 0.000 1.089 45 Y CB 1.717 40.128 38.460 -0.081 0.000 1.241 45 Y HN 0.238 nan 8.280 nan 0.000 0.468 46 T N 0.072 114.707 114.554 0.135 0.000 2.671 46 T HA 0.679 5.029 4.350 -0.001 0.000 0.300 46 T C -0.729 174.017 174.700 0.077 0.000 1.238 46 T CA 0.111 62.259 62.100 0.081 0.000 1.020 46 T CB 1.213 70.101 68.868 0.032 0.000 1.503 46 T HN 1.408 nan 8.240 nan 0.000 0.497 47 G N 1.589 110.420 108.800 0.050 0.000 2.699 47 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.686 47 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.686 47 G C -2.019 172.904 174.900 0.038 0.000 1.301 47 G CA -0.155 44.969 45.100 0.041 0.000 0.816 47 G HN 0.625 nan 8.290 nan 0.000 0.595 48 P HA -0.036 nan 4.420 nan 0.000 0.219 48 P C 0.867 178.176 177.300 0.015 0.000 1.146 48 P CA 2.143 65.254 63.100 0.018 0.000 0.808 48 P CB -0.005 31.703 31.700 0.013 0.000 0.779 49 D N -2.653 117.760 120.400 0.022 0.000 2.440 49 D HA 0.042 4.681 4.640 -0.001 0.000 0.216 49 D C 0.192 176.514 176.300 0.036 0.000 1.150 49 D CA -0.809 53.201 54.000 0.016 0.000 0.832 49 D CB -1.302 39.505 40.800 0.012 0.000 0.992 49 D HN 0.025 nan 8.370 nan 0.000 0.502 50 c N 0.793 119.429 118.600 0.060 0.000 4.297 50 c HA -0.182 4.388 4.570 -0.001 0.000 0.290 50 c C 2.030 176.214 174.090 0.157 0.000 1.444 50 c CA 0.988 57.381 56.329 0.106 0.000 1.982 50 c CB -3.179 39.377 42.510 0.077 0.000 1.276 50 c HN 0.627 nan 8.230 nan 0.000 0.797 51 S N -1.364 114.420 115.700 0.141 0.000 2.548 51 S HA 0.111 4.581 4.470 -0.001 0.000 0.215 51 S C 0.132 174.846 174.600 0.191 0.000 0.976 51 S CA 0.192 58.499 58.200 0.179 0.000 0.908 51 S CB 0.077 63.344 63.200 0.112 0.000 0.781 51 S HN 0.779 nan 8.310 nan 0.000 0.519 52 E N 1.899 122.194 120.200 0.157 0.000 2.229 52 E HA 0.350 4.699 4.350 -0.001 0.000 0.283 52 E C -0.669 175.927 176.600 -0.007 0.000 1.030 52 E CA -0.530 55.914 56.400 0.072 0.000 0.836 52 E CB 0.841 30.561 29.700 0.035 0.000 1.068 52 E HN 0.128 nan 8.360 nan 0.000 0.401 53 K N 3.725 124.039 120.400 -0.143 0.000 2.234 53 K HA 0.208 4.527 4.320 -0.001 0.000 0.282 53 K C -0.729 175.708 176.600 -0.272 0.000 1.039 53 K CA -0.227 55.802 56.287 -0.430 0.000 0.928 53 K CB 0.435 32.677 32.500 -0.429 0.000 1.039 53 K HN 0.419 nan 8.250 nan 0.000 0.470 54 I N 4.781 125.180 120.570 -0.286 0.000 2.471 54 I HA 0.014 4.184 4.170 -0.001 0.000 0.286 54 I C 0.518 176.551 176.117 -0.140 0.000 1.079 54 I CA -0.432 60.773 61.300 -0.159 0.000 1.398 54 I CB 0.973 38.902 38.000 -0.118 0.000 1.403 54 I HN 0.696 nan 8.210 nan 0.000 0.530 55 Q N 5.505 125.252 119.800 -0.089 0.000 2.306 55 Q HA 0.455 4.794 4.340 -0.001 0.000 0.241 55 Q C 0.720 176.703 176.000 -0.030 0.000 0.948 55 Q CA 0.099 55.864 55.803 -0.064 0.000 0.886 55 Q CB 1.470 30.180 28.738 -0.047 0.000 1.227 55 Q HN 0.867 nan 8.270 nan 0.000 0.457 56 G N 1.134 109.936 108.800 0.003 0.000 2.249 56 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.273 56 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.273 56 G C -0.059 174.849 174.900 0.013 0.000 1.036 56 G CA 0.176 45.291 45.100 0.024 0.000 0.824 56 G HN 0.921 nan 8.290 nan 0.000 0.504 57 c N 1.182 119.801 118.600 0.031 0.000 2.295 57 c HA 0.756 5.325 4.570 -0.001 0.000 0.331 57 c C 1.155 175.286 174.090 0.069 0.000 1.280 57 c CA -0.063 56.277 56.329 0.018 0.000 1.746 57 c CB 0.360 42.855 42.510 -0.024 0.000 2.328 57 c HN 0.592 nan 8.230 nan 0.000 0.521 58 S N 3.837 119.533 115.700 -0.008 0.000 2.576 58 S HA 0.489 4.959 4.470 -0.001 0.000 0.276 58 S C 0.383 175.035 174.600 0.087 0.000 1.339 58 S CA -0.252 57.914 58.200 -0.057 0.000 1.039 58 S CB 0.927 64.069 63.200 -0.096 0.000 0.902 58 S HN 1.119 nan 8.310 nan 0.000 0.516 59 A N 1.760 124.676 122.820 0.161 0.000 2.407 59 A HA 0.380 4.699 4.320 -0.001 0.000 0.248 59 A C 0.024 177.683 177.584 0.125 0.000 1.082 59 A CA -0.273 51.890 52.037 0.209 0.000 0.785 59 A CB 0.151 19.328 19.000 0.294 0.000 1.020 59 A HN 0.714 nan 8.150 nan 0.000 0.489 60 D N 1.556 122.034 120.400 0.130 0.000 2.420 60 D HA 0.352 4.991 4.640 -0.001 0.000 0.255 60 D C -0.268 176.116 176.300 0.140 0.000 1.185 60 D CA -0.212 53.860 54.000 0.119 0.000 0.904 60 D CB 1.182 42.048 40.800 0.110 0.000 1.102 60 D HN 0.475 nan 8.370 nan 0.000 0.534 61 V N 1.919 121.917 119.914 0.141 0.000 2.854 61 V HA 0.610 4.729 4.120 -0.001 0.000 0.366 61 V C 1.210 177.408 176.094 0.174 0.000 1.322 61 V CA 0.232 62.631 62.300 0.165 0.000 1.243 61 V CB 0.178 32.102 31.823 0.167 0.000 1.337 61 V HN 0.344 nan 8.190 nan 0.000 0.585 62 A N 0.502 123.420 122.820 0.165 0.000 1.855 62 A HA 0.204 4.523 4.320 -0.001 0.000 0.213 62 A C 1.541 179.244 177.584 0.199 0.000 1.195 62 A CA 1.277 53.419 52.037 0.175 0.000 0.610 62 A CB -0.390 18.706 19.000 0.160 0.000 0.837 62 A HN 0.583 nan 8.150 nan 0.000 0.444 63 S N -0.195 115.618 115.700 0.189 0.000 2.565 63 S HA 0.439 4.909 4.470 -0.001 0.000 0.276 63 S C 0.640 175.401 174.600 0.269 0.000 1.326 63 S CA -0.004 58.318 58.200 0.204 0.000 1.045 63 S CB 1.286 64.582 63.200 0.161 0.000 0.918 63 S HN 0.584 nan 8.310 nan 0.000 0.505 64 G N 1.701 110.694 108.800 0.321 0.000 3.343 64 G HA2 0.228 4.188 3.960 -0.001 0.000 0.264 64 G HA3 0.228 4.188 3.960 -0.001 0.000 0.264 64 G C -0.656 174.392 174.900 0.245 0.000 0.884 64 G CA -0.309 45.022 45.100 0.386 0.000 1.916 64 G HN 0.563 nan 8.290 nan 0.000 0.618 65 D N 1.634 122.160 120.400 0.210 0.000 2.443 65 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 65 D C 1.248 177.667 176.300 0.198 0.000 1.097 65 D CA -0.670 53.434 54.000 0.173 0.000 0.865 65 D CB 1.012 41.902 40.800 0.151 0.000 1.034 65 D HN 0.156 nan 8.370 nan 0.000 0.511 66 G N 3.687 112.616 108.800 0.215 0.000 3.266 66 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.238 66 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.238 66 G C 1.250 176.272 174.900 0.203 0.000 1.076 66 G CA -0.105 45.185 45.100 0.317 0.000 1.804 66 G HN 0.618 nan 8.290 nan 0.000 0.600 67 L N 0.096 121.446 121.223 0.211 0.000 2.549 67 L HA -0.004 4.335 4.340 -0.001 0.000 0.229 67 L C 2.392 179.359 176.870 0.160 0.000 1.158 67 L CA 0.264 55.188 54.840 0.141 0.000 0.842 67 L CB -0.424 41.726 42.059 0.152 0.000 0.952 67 L HN 0.590 nan 8.230 nan 0.000 0.452 68 F N -0.809 119.168 119.950 0.046 0.000 2.408 68 F HA -0.096 4.431 4.527 -0.001 0.000 0.300 68 F C 1.558 177.415 175.800 0.095 0.000 1.090 68 F CA 0.936 58.964 58.000 0.048 0.000 1.427 68 F CB -0.806 38.188 39.000 -0.009 0.000 1.070 68 F HN -0.043 nan 8.300 nan 0.000 0.549 69 L N 0.223 121.138 121.223 -0.514 0.000 2.607 69 L HA 0.122 4.462 4.340 -0.001 0.000 0.228 69 L C 2.330 179.105 176.870 -0.158 0.000 1.123 69 L CA 0.276 54.810 54.840 -0.511 0.000 0.890 69 L CB -0.515 41.109 42.059 -0.725 0.000 1.103 69 L HN 0.254 nan 8.230 nan 0.000 0.468 70 E N 1.208 121.387 120.200 -0.034 0.000 2.110 70 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 70 E C 1.925 178.541 176.600 0.027 0.000 0.988 70 E CA 1.402 57.835 56.400 0.055 0.000 0.804 70 E CB 0.174 29.915 29.700 0.069 0.000 0.745 70 E HN 0.511 nan 8.360 nan 0.000 0.458 71 E N -0.470 119.742 120.200 0.020 0.000 2.085 71 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 71 E C 1.935 178.434 176.600 -0.169 0.000 0.994 71 E CA 1.287 57.699 56.400 0.020 0.000 0.801 71 E CB -0.293 29.527 29.700 0.200 0.000 0.743 71 E HN 0.404 nan 8.360 nan 0.000 0.453 72 Y N -0.333 119.558 120.300 -0.681 0.000 2.114 72 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 72 Y C 1.721 177.225 175.900 -0.661 0.000 1.143 72 Y CA 2.225 59.653 58.100 -1.120 0.000 1.135 72 Y CB -0.599 36.787 38.460 -1.791 0.000 0.980 72 Y HN 0.125 nan 8.280 nan 0.000 0.499 73 W N 0.746 121.960 121.300 -0.144 0.000 2.392 73 W HA -0.094 4.566 4.660 -0.001 0.000 0.279 73 W C 2.152 178.612 176.519 -0.098 0.000 1.225 73 W CA 1.111 58.400 57.345 -0.093 0.000 1.233 73 W CB -0.153 29.299 29.460 -0.014 0.000 1.122 73 W HN -0.080 nan 8.180 nan 0.000 0.561 74 K N 0.303 120.729 120.400 0.043 0.000 2.515 74 K HA -0.124 4.196 4.320 -0.001 0.000 0.196 74 K C 1.420 177.962 176.600 -0.097 0.000 1.038 74 K CA 0.855 57.139 56.287 -0.005 0.000 0.967 74 K CB -0.135 32.357 32.500 -0.013 0.000 0.780 74 K HN 0.346 nan 8.250 nan 0.000 0.483 75 Q N -0.784 118.889 119.800 -0.212 0.000 2.282 75 Q HA 0.063 4.403 4.340 -0.001 0.000 0.206 75 Q C 0.116 175.780 176.000 -0.560 0.000 0.878 75 Q CA 0.267 55.859 55.803 -0.351 0.000 0.944 75 Q CB 0.687 29.157 28.738 -0.446 0.000 1.100 75 Q HN 0.388 nan 8.270 nan 0.000 0.509 76 H N -0.495 118.391 119.070 -0.307 0.000 2.562 76 H HA 0.239 4.794 4.556 -0.001 0.000 0.249 76 H C 0.551 175.869 175.328 -0.017 0.000 1.195 76 H CA -0.177 55.753 56.048 -0.196 0.000 0.938 76 H CB 0.684 30.279 29.762 -0.278 0.000 1.891 76 H HN 0.112 nan 8.280 nan 0.000 0.595 77 K N 1.039 121.451 120.400 0.020 0.000 1.991 77 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 77 K C 1.890 178.503 176.600 0.021 0.000 1.049 77 K CA 1.414 57.722 56.287 0.035 0.000 0.932 77 K CB 0.240 32.735 32.500 -0.008 0.000 0.717 77 K HN 0.342 nan 8.250 nan 0.000 0.441 78 E N 0.669 120.861 120.200 -0.013 0.000 2.085 78 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 78 E C 1.947 178.548 176.600 0.002 0.000 0.994 78 E CA 1.163 57.552 56.400 -0.018 0.000 0.801 78 E CB -0.041 29.637 29.700 -0.036 0.000 0.743 78 E HN 0.344 nan 8.360 nan 0.000 0.453 79 A N 0.390 123.228 122.820 0.030 0.000 2.014 79 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 79 A C 2.089 179.709 177.584 0.060 0.000 1.163 79 A CA 1.618 53.687 52.037 0.053 0.000 0.652 79 A CB -0.097 18.963 19.000 0.101 0.000 0.808 79 A HN 0.364 nan 8.150 nan 0.000 0.449 80 S N -1.457 114.294 115.700 0.085 0.000 2.603 80 S HA 0.623 5.093 4.470 -0.001 0.000 0.232 80 S C 0.740 175.316 174.600 -0.041 0.000 1.016 80 S CA 0.216 58.436 58.200 0.034 0.000 0.976 80 S CB -0.258 63.011 63.200 0.116 0.000 0.921 80 S HN 0.738 nan 8.310 nan 0.000 0.516 81 A N 1.428 124.234 122.820 -0.023 0.000 2.406 81 A HA 0.663 4.983 4.320 -0.001 0.000 0.243 81 A C -0.092 177.441 177.584 -0.085 0.000 1.082 81 A CA -0.353 51.651 52.037 -0.054 0.000 0.786 81 A CB 0.602 19.579 19.000 -0.038 0.000 1.029 81 A HN 0.850 nan 8.150 nan 0.000 0.495 82 V N 3.328 123.178 119.914 -0.106 0.000 2.808 82 V HA 0.485 4.605 4.120 -0.001 0.000 0.308 82 V C -1.303 174.716 176.094 -0.124 0.000 1.099 82 V CA -0.879 61.344 62.300 -0.127 0.000 0.920 82 V CB 1.785 33.508 31.823 -0.167 0.000 1.014 82 V HN 0.915 nan 8.190 nan 0.000 0.425 83 L N 7.917 129.065 121.223 -0.125 0.000 2.255 83 L HA 0.570 4.910 4.340 -0.001 0.000 0.289 83 L C -0.628 176.166 176.870 -0.127 0.000 1.046 83 L CA 0.101 54.873 54.840 -0.114 0.000 0.816 83 L CB 1.335 43.314 42.059 -0.133 0.000 1.197 83 L HN 0.547 nan 8.230 nan 0.000 0.427 84 V N 5.279 125.118 119.914 -0.125 0.000 2.348 84 V HA 0.245 4.364 4.120 -0.001 0.000 0.270 84 V C 0.888 176.926 176.094 -0.092 0.000 1.037 84 V CA -0.513 61.679 62.300 -0.179 0.000 0.872 84 V CB 0.985 32.694 31.823 -0.189 0.000 1.002 84 V HN 0.943 nan 8.190 nan 0.000 0.464 85 S N 6.901 122.509 115.700 -0.154 0.000 2.584 85 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 85 S C -1.100 173.375 174.600 -0.208 0.000 1.346 85 S CA -0.771 57.294 58.200 -0.226 0.000 1.018 85 S CB 0.767 63.360 63.200 -1.011 0.000 0.899 85 S HN 0.643 nan 8.310 nan 0.000 0.542 86 P HA 0.099 nan 4.420 nan 0.000 0.242 86 P C 0.358 177.745 177.300 0.145 0.000 1.197 86 P CA 0.549 63.693 63.100 0.073 0.000 0.765 86 P CB -0.392 31.386 31.700 0.131 0.000 0.936 87 W N -1.524 119.760 121.300 -0.026 0.000 2.862 87 W HA 0.341 5.001 4.660 -0.001 0.000 0.376 87 W C 0.221 176.730 176.519 -0.017 0.000 1.028 87 W CA -0.740 56.578 57.345 -0.044 0.000 1.757 87 W CB -1.449 27.963 29.460 -0.081 0.000 1.128 87 W HN -0.151 nan 8.180 nan 0.000 0.566 88 H N 3.334 122.123 119.070 -0.467 0.000 3.107 88 H HA 0.110 4.666 4.556 -0.001 0.000 0.301 88 H C 1.011 176.234 175.328 -0.175 0.000 0.981 88 H CA 0.613 56.446 56.048 -0.358 0.000 1.443 88 H CB 0.527 30.105 29.762 -0.307 0.000 1.479 88 H HN 0.177 nan 8.280 nan 0.000 0.564 89 R N 4.521 124.606 120.500 -0.692 0.000 2.879 89 R HA -0.254 4.085 4.340 -0.001 0.000 0.241 89 R C 0.697 176.829 176.300 -0.281 0.000 0.845 89 R CA 0.849 56.643 56.100 -0.511 0.000 0.599 89 R CB -1.065 28.820 30.300 -0.692 0.000 1.213 89 R HN 0.841 nan 8.270 nan 0.000 0.510 90 M N -0.378 119.117 119.600 -0.174 0.000 2.254 90 M HA -0.077 4.403 4.480 -0.001 0.000 0.265 90 M C 1.360 177.535 176.300 -0.208 0.000 1.066 90 M CA 0.945 56.158 55.300 -0.146 0.000 1.123 90 M CB 0.087 32.650 32.600 -0.061 0.000 1.388 90 M HN 0.361 nan 8.290 nan 0.000 0.425 91 S N -0.647 114.953 115.700 -0.168 0.000 2.573 91 S HA -0.027 4.442 4.470 -0.001 0.000 0.277 91 S C 0.739 175.167 174.600 -0.287 0.000 1.346 91 S CA -0.248 57.861 58.200 -0.151 0.000 1.034 91 S CB 0.423 63.621 63.200 -0.004 0.000 0.879 91 S HN 0.305 nan 8.310 nan 0.000 0.528 92 Y N 1.829 121.900 120.300 -0.382 0.000 2.403 92 Y HA 0.045 4.595 4.550 -0.001 0.000 0.291 92 Y C 0.321 175.876 175.900 -0.576 0.000 1.143 92 Y CA 0.862 58.574 58.100 -0.646 0.000 1.257 92 Y CB 0.077 37.828 38.460 -1.181 0.000 0.984 92 Y HN 0.470 nan 8.280 nan 0.000 0.550 93 F N -2.325 117.760 119.950 0.224 0.000 2.579 93 F HA 0.411 4.937 4.527 -0.001 0.000 0.324 93 F C -0.324 175.476 175.800 -0.000 0.000 1.058 93 F CA -1.974 56.147 58.000 0.202 0.000 0.944 93 F CB 0.515 39.620 39.000 0.176 0.000 1.245 93 F HN -0.390 nan 8.300 nan 0.000 0.477 94 F N 0.732 120.890 119.950 0.348 0.000 2.368 94 F HA 0.312 4.839 4.527 -0.001 0.000 0.308 94 F C 0.496 176.393 175.800 0.162 0.000 1.198 94 F CA -0.267 57.856 58.000 0.206 0.000 1.130 94 F CB 0.542 39.650 39.000 0.181 0.000 1.300 94 F HN 0.337 nan 8.300 nan 0.000 0.537 95 N N 1.650 120.539 118.700 0.313 0.000 2.549 95 N HA 0.314 5.054 4.740 -0.001 0.000 0.281 95 N C -2.760 172.820 175.510 0.116 0.000 1.084 95 N CA -1.502 51.649 53.050 0.168 0.000 0.862 95 N CB 0.785 39.346 38.487 0.123 0.000 1.333 95 N HN 0.297 nan 8.380 nan 0.000 0.523 96 P HA 0.177 nan 4.420 nan 0.000 0.274 96 P C 0.027 177.394 177.300 0.111 0.000 1.256 96 P CA -0.520 62.619 63.100 0.064 0.000 0.795 96 P CB 0.447 32.159 31.700 0.020 0.000 1.038 97 V N -1.238 118.713 119.914 0.062 0.000 2.788 97 V HA 0.281 4.401 4.120 -0.001 0.000 0.307 97 V C 0.581 176.715 176.094 0.068 0.000 1.069 97 V CA 0.497 62.839 62.300 0.069 0.000 1.173 97 V CB 0.067 31.837 31.823 -0.089 0.000 0.925 97 V HN 0.828 nan 8.190 nan 0.000 0.492 98 S N 1.447 117.208 115.700 0.102 0.000 2.801 98 S HA 0.272 4.741 4.470 -0.001 0.000 0.236 98 S C 0.242 174.850 174.600 0.013 0.000 0.852 98 S CA -0.100 58.130 58.200 0.051 0.000 1.089 98 S CB -0.815 62.404 63.200 0.032 0.000 1.376 98 S HN 1.137 nan 8.310 nan 0.000 0.470 99 N N 1.306 119.950 118.700 -0.093 0.000 2.725 99 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 99 N C -0.440 175.054 175.510 -0.027 0.000 1.103 99 N CA 1.185 54.121 53.050 -0.191 0.000 0.707 99 N CB -1.824 36.617 38.487 -0.077 0.000 1.043 99 N HN 0.768 nan 8.380 nan 0.000 0.553 100 F N -3.009 117.141 119.950 0.335 0.000 2.953 100 F HA -0.241 4.285 4.527 -0.001 0.000 0.292 100 F C 0.509 176.574 175.800 0.441 0.000 0.747 100 F CA 0.364 58.645 58.000 0.468 0.000 1.222 100 F CB -2.009 37.183 39.000 0.319 0.000 1.457 100 F HN 0.187 nan 8.300 nan 0.000 0.383 101 I N 0.031 120.714 120.570 0.188 0.000 2.382 101 I HA 0.252 4.421 4.170 -0.001 0.000 0.286 101 I C 0.554 176.345 176.117 -0.542 0.000 1.002 101 I CA -0.756 60.428 61.300 -0.194 0.000 1.135 101 I CB 1.712 39.451 38.000 -0.435 0.000 1.288 101 I HN 0.058 nan 8.210 nan 0.000 0.448 102 S N 5.317 120.748 115.700 -0.449 0.000 2.515 102 S HA 0.001 4.471 4.470 -0.001 0.000 0.285 102 S C 1.016 175.534 174.600 -0.137 0.000 1.265 102 S CA -0.048 57.806 58.200 -0.576 0.000 1.079 102 S CB 0.165 63.374 63.200 0.015 0.000 0.877 102 S HN 0.522 nan 8.310 nan 0.000 0.493 103 F N 4.975 124.758 119.950 -0.279 0.000 2.095 103 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 103 F C 2.118 177.891 175.800 -0.044 0.000 1.104 103 F CA 1.913 59.841 58.000 -0.120 0.000 1.232 103 F CB -0.164 38.784 39.000 -0.087 0.000 0.987 103 F HN 0.666 nan 8.300 nan 0.000 0.475 104 E N 0.202 120.566 120.200 0.274 0.000 2.150 104 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 104 E C 2.210 178.820 176.600 0.016 0.000 0.985 104 E CA 0.964 57.456 56.400 0.154 0.000 0.814 104 E CB -0.703 29.103 29.700 0.177 0.000 0.752 104 E HN 0.418 nan 8.360 nan 0.000 0.466 105 L N 1.648 122.899 121.223 0.046 0.000 2.093 105 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 105 L C 2.250 179.145 176.870 0.041 0.000 1.085 105 L CA 1.819 56.669 54.840 0.017 0.000 0.755 105 L CB -0.483 41.605 42.059 0.047 0.000 0.904 105 L HN 0.065 nan 8.230 nan 0.000 0.435 106 E N -0.335 119.929 120.200 0.107 0.000 2.058 106 E HA -0.320 4.029 4.350 -0.001 0.000 0.194 106 E C 2.268 178.777 176.600 -0.151 0.000 0.997 106 E CA 1.591 57.995 56.400 0.007 0.000 0.801 106 E CB -0.161 29.462 29.700 -0.129 0.000 0.746 106 E HN 0.517 nan 8.360 nan 0.000 0.450 107 K N -0.369 119.879 120.400 -0.252 0.000 2.063 107 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 107 K C 2.035 178.547 176.600 -0.147 0.000 1.048 107 K CA 1.891 58.029 56.287 -0.249 0.000 0.928 107 K CB -0.108 32.204 32.500 -0.314 0.000 0.713 107 K HN 0.091 nan 8.250 nan 0.000 0.442 108 T N 1.316 115.795 114.554 -0.125 0.000 2.821 108 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 108 T C 1.797 176.396 174.700 -0.168 0.000 1.046 108 T CA 1.258 63.289 62.100 -0.116 0.000 1.139 108 T CB -0.095 68.712 68.868 -0.101 0.000 0.871 108 T HN 0.191 nan 8.240 nan 0.000 0.454 109 I N 0.697 121.120 120.570 -0.244 0.000 2.226 109 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 109 I C 2.529 178.518 176.117 -0.214 0.000 1.100 109 I CA 1.334 62.397 61.300 -0.395 0.000 1.374 109 I CB -0.228 37.387 38.000 -0.640 0.000 1.057 109 I HN 0.176 nan 8.210 nan 0.000 0.413 110 K N 0.329 120.664 120.400 -0.109 0.000 2.097 110 K HA -0.231 4.088 4.320 -0.001 0.000 0.205 110 K C 2.059 178.644 176.600 -0.025 0.000 1.050 110 K CA 1.421 57.697 56.287 -0.018 0.000 0.938 110 K CB -0.169 32.298 32.500 -0.055 0.000 0.718 110 K HN 0.338 nan 8.250 nan 0.000 0.442 111 E N 1.144 121.307 120.200 -0.061 0.000 2.077 111 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 111 E C 2.069 178.647 176.600 -0.036 0.000 0.989 111 E CA 0.753 57.130 56.400 -0.038 0.000 0.800 111 E CB 0.004 29.681 29.700 -0.038 0.000 0.746 111 E HN 0.111 nan 8.360 nan 0.000 0.452 112 L N 1.195 122.366 121.223 -0.087 0.000 2.012 112 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 112 L C 2.247 179.054 176.870 -0.106 0.000 1.073 112 L CA 1.999 56.778 54.840 -0.102 0.000 0.748 112 L CB -0.672 41.275 42.059 -0.186 0.000 0.891 112 L HN 0.269 nan 8.230 nan 0.000 0.431 113 H N -0.451 118.583 119.070 -0.059 0.000 2.387 113 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 113 H C 2.158 177.431 175.328 -0.093 0.000 1.090 113 H CA 1.641 57.609 56.048 -0.134 0.000 1.332 113 H CB -0.017 29.657 29.762 -0.146 0.000 1.386 113 H HN 0.608 nan 8.280 nan 0.000 0.516 114 E N 0.983 121.220 120.200 0.062 0.000 2.047 114 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 114 E C 2.236 178.854 176.600 0.031 0.000 0.987 114 E CA 1.582 58.001 56.400 0.032 0.000 0.799 114 E CB 0.162 29.872 29.700 0.017 0.000 0.752 114 E HN 0.298 nan 8.360 nan 0.000 0.449 115 V N -1.487 118.448 119.914 0.036 0.000 2.871 115 V HA -0.053 4.067 4.120 -0.001 0.000 0.256 115 V C 2.095 178.261 176.094 0.121 0.000 1.082 115 V CA 0.925 63.266 62.300 0.067 0.000 1.105 115 V CB 0.176 32.043 31.823 0.074 0.000 0.713 115 V HN 0.108 nan 8.190 nan 0.000 0.473 116 V N 1.355 121.303 119.914 0.056 0.000 2.649 116 V HA 0.349 4.468 4.120 -0.001 0.000 0.248 116 V C 2.164 178.243 176.094 -0.026 0.000 1.054 116 V CA 1.530 63.819 62.300 -0.018 0.000 1.073 116 V CB -0.708 31.007 31.823 -0.181 0.000 0.699 116 V HN 0.951 nan 8.190 nan 0.000 0.463 117 G N 1.951 110.731 108.800 -0.033 0.000 2.147 117 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 117 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 117 G C 0.500 175.349 174.900 -0.085 0.000 1.005 117 G CA 0.572 45.655 45.100 -0.029 0.000 0.713 117 G HN 0.668 nan 8.290 nan 0.000 0.515 118 N N 0.021 118.609 118.700 -0.187 0.000 2.353 118 N HA 0.526 5.266 4.740 -0.001 0.000 0.185 118 N C 0.596 176.099 175.510 -0.011 0.000 1.098 118 N CA 1.037 53.941 53.050 -0.243 0.000 0.872 118 N CB 0.362 38.431 38.487 -0.697 0.000 0.970 118 N HN 1.517 nan 8.380 nan 0.000 0.467 119 A N -0.578 122.194 122.820 -0.079 0.000 2.574 119 A HA 0.768 5.088 4.320 -0.001 0.000 0.297 119 A C -1.297 176.237 177.584 -0.083 0.000 1.062 119 A CA -0.531 51.444 52.037 -0.103 0.000 0.686 119 A CB 1.107 19.841 19.000 -0.443 0.000 1.285 119 A HN 0.257 nan 8.150 nan 0.000 0.403 120 A N 1.141 123.935 122.820 -0.043 0.000 3.015 120 A HA 0.565 4.884 4.320 -0.001 0.000 0.293 120 A C 1.007 178.557 177.584 -0.057 0.000 1.572 120 A CA 0.414 52.430 52.037 -0.034 0.000 1.274 120 A CB -0.848 18.140 19.000 -0.019 0.000 1.156 120 A HN 1.986 nan 8.150 nan 0.000 0.562 121 A N 1.467 124.247 122.820 -0.067 0.000 2.178 121 A HA 0.200 4.519 4.320 -0.001 0.000 0.211 121 A C 1.216 178.764 177.584 -0.060 0.000 1.157 121 A CA 0.383 52.383 52.037 -0.060 0.000 0.780 121 A CB -0.199 18.781 19.000 -0.033 0.000 0.828 121 A HN 0.626 nan 8.150 nan 0.000 0.476 122 K N 0.907 121.272 120.400 -0.058 0.000 2.401 122 K HA 0.152 4.471 4.320 -0.001 0.000 0.278 122 K C -0.293 176.242 176.600 -0.107 0.000 1.018 122 K CA 0.684 56.927 56.287 -0.074 0.000 0.981 122 K CB 0.155 32.621 32.500 -0.057 0.000 0.933 122 K HN 0.253 nan 8.250 nan 0.000 0.477 123 D N 0.795 121.105 120.400 -0.150 0.000 2.792 123 D HA -0.172 4.468 4.640 -0.001 0.000 0.192 123 D C -0.522 175.593 176.300 -0.309 0.000 1.007 123 D CA 0.996 54.869 54.000 -0.213 0.000 1.020 123 D CB -0.438 40.261 40.800 -0.168 0.000 1.089 123 D HN 0.548 nan 8.370 nan 0.000 0.438 124 R N 0.216 120.573 120.500 -0.239 0.000 2.459 124 R HA 0.398 4.737 4.340 -0.001 0.000 0.281 124 R C 0.141 176.243 176.300 -0.330 0.000 1.050 124 R CA -0.341 55.616 56.100 -0.238 0.000 1.055 124 R CB 0.151 30.406 30.300 -0.074 0.000 1.045 124 R HN 0.057 nan 8.270 nan 0.000 0.495 125 Y N 1.521 121.686 120.300 -0.225 0.000 2.336 125 Y HA 0.284 4.833 4.550 -0.001 0.000 0.331 125 Y C 0.926 176.708 175.900 -0.196 0.000 1.211 125 Y CA 0.114 57.940 58.100 -0.456 0.000 1.346 125 Y CB 0.649 38.539 38.460 -0.949 0.000 1.271 125 Y HN 0.282 nan 8.280 nan 0.000 0.538 126 I N 2.926 123.506 120.570 0.018 0.000 2.509 126 I HA 0.467 4.636 4.170 -0.001 0.000 0.293 126 I C -1.149 175.091 176.117 0.204 0.000 1.020 126 I CA -0.990 60.405 61.300 0.158 0.000 1.088 126 I CB 1.801 39.870 38.000 0.115 0.000 1.267 126 I HN 0.195 nan 8.210 nan 0.000 0.430 127 V N 5.512 125.600 119.914 0.291 0.000 2.680 127 V HA 0.483 4.602 4.120 -0.001 0.000 0.309 127 V C -0.602 175.721 176.094 0.383 0.000 1.052 127 V CA -0.618 61.826 62.300 0.241 0.000 0.908 127 V CB 2.054 34.030 31.823 0.257 0.000 1.001 127 V HN 0.330 nan 8.190 nan 0.000 0.431 128 F N 1.828 121.915 119.950 0.229 0.000 2.432 128 F HA 0.870 5.396 4.527 -0.001 0.000 0.329 128 F C 0.823 176.687 175.800 0.105 0.000 1.076 128 F CA -1.286 56.790 58.000 0.126 0.000 1.018 128 F CB 1.778 40.923 39.000 0.242 0.000 1.201 128 F HN 0.595 nan 8.300 nan 0.000 0.489 129 G N 0.082 108.988 108.800 0.177 0.000 2.642 129 G HA2 0.507 4.466 3.960 -0.001 0.000 0.293 129 G HA3 0.507 4.466 3.960 -0.001 0.000 0.293 129 G C -1.669 173.300 174.900 0.115 0.000 1.341 129 G CA -0.746 44.450 45.100 0.161 0.000 0.916 129 G HN 0.368 nan 8.290 nan 0.000 0.474 130 V N 1.925 121.931 119.914 0.153 0.000 2.149 130 V HA 0.502 4.621 4.120 -0.001 0.000 0.245 130 V C 1.194 177.360 176.094 0.120 0.000 1.349 130 V CA 0.931 63.320 62.300 0.148 0.000 1.289 130 V CB -0.910 30.996 31.823 0.138 0.000 1.401 130 V HN 1.727 nan 8.190 nan 0.000 0.501 131 G N 2.729 111.584 108.800 0.092 0.000 2.758 131 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 131 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 131 G C 0.321 175.251 174.900 0.049 0.000 1.389 131 G CA -0.492 44.648 45.100 0.067 0.000 0.845 131 G HN 0.309 nan 8.290 nan 0.000 0.572 132 V N 1.006 120.936 119.914 0.025 0.000 2.594 132 V HA -0.171 3.949 4.120 -0.001 0.000 0.253 132 V C 3.101 179.255 176.094 0.101 0.000 1.069 132 V CA 3.031 65.353 62.300 0.036 0.000 1.082 132 V CB -0.933 30.890 31.823 0.000 0.000 0.680 132 V HN 0.991 nan 8.190 nan 0.000 0.469 133 T N -0.603 114.026 114.554 0.125 0.000 2.653 133 T HA -0.363 3.986 4.350 -0.001 0.000 0.268 133 T C 1.874 176.668 174.700 0.156 0.000 1.035 133 T CA 2.239 64.430 62.100 0.151 0.000 1.154 133 T CB -0.237 68.709 68.868 0.131 0.000 0.862 133 T HN 0.580 nan 8.240 nan 0.000 0.441 134 Q N 0.129 120.021 119.800 0.154 0.000 2.079 134 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 134 Q C 2.272 178.363 176.000 0.151 0.000 0.974 134 Q CA 1.074 56.994 55.803 0.195 0.000 0.840 134 Q CB -0.217 28.644 28.738 0.204 0.000 0.898 134 Q HN 0.509 nan 8.270 nan 0.000 0.430 135 L N 0.251 121.537 121.223 0.104 0.000 2.217 135 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 135 L C 2.232 179.084 176.870 -0.029 0.000 1.107 135 L CA 0.442 55.306 54.840 0.040 0.000 0.783 135 L CB -0.275 41.821 42.059 0.062 0.000 0.919 135 L HN 0.292 nan 8.230 nan 0.000 0.442 136 I N -0.730 119.859 120.570 0.032 0.000 2.142 136 I HA -0.368 3.801 4.170 -0.001 0.000 0.240 136 I C 2.681 178.760 176.117 -0.064 0.000 1.078 136 I CA 1.565 62.876 61.300 0.019 0.000 1.343 136 I CB -0.550 37.539 38.000 0.148 0.000 1.046 136 I HN 0.338 nan 8.210 nan 0.000 0.405 137 H N 0.795 119.771 119.070 -0.156 0.000 2.353 137 H HA -0.146 4.409 4.556 -0.001 0.000 0.300 137 H C 2.236 177.198 175.328 -0.610 0.000 1.090 137 H CA 1.415 57.282 56.048 -0.301 0.000 1.327 137 H CB -0.013 29.597 29.762 -0.253 0.000 1.383 137 H HN 0.375 nan 8.280 nan 0.000 0.508 138 G N 0.860 109.076 108.800 -0.973 0.000 2.418 138 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 138 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 138 G C 1.861 176.353 174.900 -0.681 0.000 1.158 138 G CA 0.698 44.901 45.100 -1.495 0.000 0.771 138 G HN 0.327 nan 8.290 nan 0.000 0.545 139 L N 0.103 121.088 121.223 -0.397 0.000 2.109 139 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 139 L C 2.967 179.675 176.870 -0.271 0.000 1.086 139 L CA 0.166 54.858 54.840 -0.246 0.000 0.760 139 L CB -0.313 41.659 42.059 -0.145 0.000 0.910 139 L HN 0.075 nan 8.230 nan 0.000 0.437 140 V N 0.262 119.971 119.914 -0.342 0.000 2.295 140 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 140 V C 2.310 178.172 176.094 -0.386 0.000 1.049 140 V CA 1.921 63.989 62.300 -0.386 0.000 1.024 140 V CB -0.307 31.218 31.823 -0.497 0.000 0.648 140 V HN 0.318 nan 8.190 nan 0.000 0.447 141 I N -0.132 120.162 120.570 -0.460 0.000 2.226 141 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 141 I C 2.531 178.559 176.117 -0.148 0.000 1.100 141 I CA 1.607 62.758 61.300 -0.248 0.000 1.374 141 I CB -0.407 37.407 38.000 -0.310 0.000 1.057 141 I HN 0.247 nan 8.210 nan 0.000 0.413 142 S N 0.667 116.256 115.700 -0.185 0.000 2.399 142 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 142 S C 1.808 176.361 174.600 -0.078 0.000 1.022 142 S CA 1.113 59.248 58.200 -0.108 0.000 0.983 142 S CB -0.177 62.959 63.200 -0.107 0.000 0.803 142 S HN 0.367 nan 8.310 nan 0.000 0.480 143 L N 1.421 122.588 121.223 -0.094 0.000 2.592 143 L HA 0.171 4.510 4.340 -0.001 0.000 0.227 143 L C 0.772 177.614 176.870 -0.047 0.000 1.127 143 L CA -0.161 54.639 54.840 -0.066 0.000 0.884 143 L CB -0.086 41.926 42.059 -0.078 0.000 1.065 143 L HN 0.219 nan 8.230 nan 0.000 0.457 144 S N -0.826 114.856 115.700 -0.030 0.000 2.651 144 S HA 0.597 5.067 4.470 -0.001 0.000 0.291 144 S C -2.519 172.089 174.600 0.013 0.000 1.141 144 S CA -1.547 56.661 58.200 0.013 0.000 1.027 144 S CB 1.162 64.427 63.200 0.108 0.000 1.043 144 S HN -0.152 nan 8.310 nan 0.000 0.530 145 P HA 0.142 nan 4.420 nan 0.000 0.268 145 P C -0.812 176.491 177.300 0.005 0.000 1.208 145 P CA -0.279 62.819 63.100 -0.002 0.000 0.777 145 P CB 0.125 31.817 31.700 -0.013 0.000 0.875 146 N N 2.645 121.344 118.700 -0.002 0.000 2.469 146 N HA 0.068 4.807 4.740 -0.001 0.000 0.239 146 N C 0.902 176.407 175.510 -0.007 0.000 1.053 146 N CA -0.164 52.885 53.050 -0.001 0.000 0.937 146 N CB 0.025 38.510 38.487 -0.003 0.000 1.163 146 N HN 0.134 nan 8.380 nan 0.000 0.509 147 M N 1.832 121.426 119.600 -0.011 0.000 2.460 147 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 147 M C 1.190 177.481 176.300 -0.015 0.000 1.071 147 M CA 0.831 56.120 55.300 -0.018 0.000 1.096 147 M CB -1.186 31.397 32.600 -0.028 0.000 1.408 147 M HN 0.445 nan 8.290 nan 0.000 0.463 148 T N 0.935 115.482 114.554 -0.011 0.000 2.812 148 T HA 0.038 4.387 4.350 -0.001 0.000 0.264 148 T C 1.967 176.662 174.700 -0.010 0.000 1.042 148 T CA 1.459 63.553 62.100 -0.010 0.000 1.140 148 T CB -0.123 68.741 68.868 -0.007 0.000 0.870 148 T HN 0.471 nan 8.240 nan 0.000 0.445 149 A N 1.573 124.387 122.820 -0.009 0.000 1.930 149 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 149 A C 1.661 179.239 177.584 -0.010 0.000 1.175 149 A CA 1.450 53.481 52.037 -0.009 0.000 0.627 149 A CB -0.425 18.570 19.000 -0.009 0.000 0.815 149 A HN 0.544 nan 8.150 nan 0.000 0.443 150 T N -3.695 110.851 114.554 -0.012 0.000 3.226 150 T HA 0.504 4.854 4.350 -0.001 0.000 0.378 150 T C -2.385 172.306 174.700 -0.016 0.000 1.380 150 T CA -1.435 60.657 62.100 -0.013 0.000 1.396 150 T CB 1.479 70.339 68.868 -0.014 0.000 1.044 150 T HN 0.035 nan 8.240 nan 0.000 0.586 151 P HA 0.029 nan 4.420 nan 0.000 0.225 151 P C 0.532 177.821 177.300 -0.020 0.000 1.148 151 P CA 0.877 63.967 63.100 -0.018 0.000 0.779 151 P CB 0.141 31.832 31.700 -0.015 0.000 0.780 152 D N -1.365 119.024 120.400 -0.018 0.000 2.369 152 D HA 0.179 4.818 4.640 -0.001 0.000 0.211 152 D C 0.751 177.037 176.300 -0.022 0.000 1.077 152 D CA -0.070 53.919 54.000 -0.019 0.000 0.842 152 D CB -0.150 40.641 40.800 -0.015 0.000 0.947 152 D HN 0.051 nan 8.370 nan 0.000 0.509 153 A N 2.383 125.189 122.820 -0.023 0.000 2.462 153 A HA 0.381 4.701 4.320 -0.001 0.000 0.243 153 A C -2.078 175.484 177.584 -0.036 0.000 1.076 153 A CA -0.812 51.208 52.037 -0.027 0.000 0.773 153 A CB -0.075 18.910 19.000 -0.025 0.000 1.010 153 A HN -0.078 nan 8.150 nan 0.000 0.493 154 P HA 0.169 nan 4.420 nan 0.000 0.271 154 P C -0.401 176.854 177.300 -0.074 0.000 1.216 154 P CA -0.059 63.005 63.100 -0.060 0.000 0.771 154 P CB 0.520 32.181 31.700 -0.066 0.000 0.864 155 E N 0.979 121.130 120.200 -0.082 0.000 2.383 155 E HA 0.150 4.500 4.350 -0.001 0.000 0.264 155 E C 0.115 176.645 176.600 -0.117 0.000 1.050 155 E CA -0.152 56.201 56.400 -0.078 0.000 0.896 155 E CB 0.437 30.091 29.700 -0.077 0.000 0.982 155 E HN 0.395 nan 8.360 nan 0.000 0.424 156 S N 1.990 117.644 115.700 -0.076 0.000 2.562 156 S HA 0.063 4.533 4.470 -0.001 0.000 0.281 156 S C -0.100 174.383 174.600 -0.195 0.000 1.333 156 S CA -0.074 58.043 58.200 -0.139 0.000 1.052 156 S CB 0.475 63.640 63.200 -0.058 0.000 0.884 156 S HN 0.267 nan 8.310 nan 0.000 0.506 157 K N 2.127 122.269 120.400 -0.429 0.000 2.316 157 K HA 0.398 4.717 4.320 -0.001 0.000 0.267 157 K C -1.107 175.278 176.600 -0.358 0.000 1.025 157 K CA -0.378 55.607 56.287 -0.503 0.000 0.896 157 K CB 1.165 33.068 32.500 -0.996 0.000 1.124 157 K HN 0.294 nan 8.250 nan 0.000 0.451 158 V N 4.720 124.498 119.914 -0.227 0.000 2.461 158 V HA 0.323 4.443 4.120 -0.001 0.000 0.275 158 V C 0.138 175.923 176.094 -0.515 0.000 1.047 158 V CA -0.572 61.604 62.300 -0.205 0.000 0.955 158 V CB 0.800 32.638 31.823 0.025 0.000 0.988 158 V HN 0.560 nan 8.190 nan 0.000 0.471 159 V N 1.846 121.487 119.914 -0.454 0.000 3.181 159 V HA 1.098 5.217 4.120 -0.001 0.000 0.308 159 V C -0.462 175.377 176.094 -0.425 0.000 1.214 159 V CA -0.793 61.128 62.300 -0.632 0.000 1.053 159 V CB 1.922 33.564 31.823 -0.303 0.000 1.069 159 V HN 1.231 nan 8.190 nan 0.000 0.441 160 A N 0.185 122.754 122.820 -0.418 0.000 2.574 160 A HA 0.665 4.984 4.320 -0.001 0.000 0.297 160 A C -1.081 176.486 177.584 -0.028 0.000 1.062 160 A CA -0.567 51.298 52.037 -0.287 0.000 0.686 160 A CB 1.398 20.117 19.000 -0.468 0.000 1.285 160 A HN 1.379 nan 8.150 nan 0.000 0.403 161 H N 2.046 121.158 119.070 0.071 0.000 2.819 161 H HA 0.499 5.054 4.556 -0.001 0.000 0.303 161 H C 0.348 175.914 175.328 0.397 0.000 1.058 161 H CA 0.740 56.894 56.048 0.177 0.000 1.471 161 H CB 0.944 30.757 29.762 0.084 0.000 1.480 161 H HN 0.856 nan 8.280 nan 0.000 0.517 162 A N 7.920 130.768 122.820 0.046 0.000 2.388 162 A HA 0.320 4.640 4.320 -0.001 0.000 0.257 162 A C -2.178 175.379 177.584 -0.044 0.000 1.095 162 A CA -1.347 50.774 52.037 0.141 0.000 0.791 162 A CB 0.100 19.144 19.000 0.074 0.000 1.029 162 A HN 0.633 nan 8.150 nan 0.000 0.489 163 P HA 0.556 nan 4.420 nan 0.000 0.282 163 P C -1.088 176.235 177.300 0.038 0.000 1.249 163 P CA 0.078 63.111 63.100 -0.112 0.000 0.806 163 P CB 0.779 32.286 31.700 -0.321 0.000 0.984 164 F N -0.267 119.782 119.950 0.166 0.000 2.664 164 F HA 0.472 4.999 4.527 -0.001 0.000 0.317 164 F C -0.849 175.050 175.800 0.165 0.000 1.108 164 F CA -1.948 56.179 58.000 0.212 0.000 0.957 164 F CB 0.224 39.435 39.000 0.352 0.000 1.365 164 F HN 0.130 nan 8.300 nan 0.000 0.475 165 Y N 4.088 124.447 120.300 0.099 0.000 2.745 165 Y HA 0.242 4.792 4.550 -0.001 0.000 0.335 165 Y C -1.867 173.835 175.900 -0.331 0.000 1.212 165 Y CA -2.515 55.381 58.100 -0.341 0.000 1.535 165 Y CB 0.412 38.383 38.460 -0.814 0.000 1.220 165 Y HN 0.390 nan 8.280 nan 0.000 0.531 166 P HA -0.205 nan 4.420 nan 0.000 0.218 166 P C 1.765 178.734 177.300 -0.552 0.000 1.148 166 P CA 1.480 64.256 63.100 -0.539 0.000 0.822 166 P CB 0.248 31.540 31.700 -0.680 0.000 0.784 167 V N -1.276 118.044 119.914 -0.989 0.000 2.469 167 V HA -0.258 3.862 4.120 -0.001 0.000 0.251 167 V C 2.050 177.860 176.094 -0.474 0.000 1.064 167 V CA 1.706 63.499 62.300 -0.845 0.000 1.066 167 V CB -1.383 29.706 31.823 -1.223 0.000 0.667 167 V HN -0.008 nan 8.190 nan 0.000 0.461 168 F N 0.478 120.197 119.950 -0.385 0.000 2.095 168 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 168 F C 2.548 177.993 175.800 -0.591 0.000 1.104 168 F CA 1.913 59.755 58.000 -0.264 0.000 1.232 168 F CB -1.001 37.941 39.000 -0.098 0.000 0.987 168 F HN 0.074 nan 8.300 nan 0.000 0.475 169 R N 0.688 120.792 120.500 -0.660 0.000 2.066 169 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 169 R C 2.067 177.933 176.300 -0.724 0.000 1.131 169 R CA 1.708 56.980 56.100 -1.380 0.000 0.955 169 R CB -0.278 29.477 30.300 -0.909 0.000 0.851 169 R HN 0.319 nan 8.270 nan 0.000 0.432 170 E N 0.240 120.175 120.200 -0.440 0.000 2.058 170 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 170 E C 2.108 178.577 176.600 -0.219 0.000 0.997 170 E CA 1.473 57.690 56.400 -0.305 0.000 0.801 170 E CB -0.087 29.433 29.700 -0.300 0.000 0.746 170 E HN 0.451 nan 8.360 nan 0.000 0.450 171 Q N 0.265 119.950 119.800 -0.192 0.000 2.083 171 Q HA -0.129 4.210 4.340 -0.001 0.000 0.198 171 Q C 2.011 178.064 176.000 0.089 0.000 0.969 171 Q CA 1.701 57.473 55.803 -0.051 0.000 0.838 171 Q CB 0.113 28.874 28.738 0.038 0.000 0.900 171 Q HN 0.187 nan 8.270 nan 0.000 0.436 172 T N 1.048 115.627 114.554 0.041 0.000 2.746 172 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 172 T C 1.624 176.468 174.700 0.241 0.000 1.039 172 T CA 1.372 63.593 62.100 0.202 0.000 1.142 172 T CB -0.057 68.959 68.868 0.246 0.000 0.866 172 T HN 0.277 nan 8.240 nan 0.000 0.444 173 K N -0.032 120.399 120.400 0.052 0.000 2.097 173 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 173 K C 2.129 178.759 176.600 0.050 0.000 1.050 173 K CA 1.086 57.412 56.287 0.065 0.000 0.938 173 K CB -0.269 32.199 32.500 -0.053 0.000 0.718 173 K HN 0.399 nan 8.250 nan 0.000 0.442 174 Y N 0.789 121.006 120.300 -0.139 0.000 2.145 174 Y HA -0.144 4.406 4.550 -0.001 0.000 0.286 174 Y C 0.421 176.183 175.900 -0.230 0.000 1.145 174 Y CA 1.182 59.126 58.100 -0.259 0.000 1.148 174 Y CB -0.045 38.132 38.460 -0.472 0.000 0.981 174 Y HN -0.174 nan 8.280 nan 0.000 0.507 175 F N 2.109 122.045 119.950 -0.024 0.000 2.567 175 F HA 0.149 4.676 4.527 -0.001 0.000 0.352 175 F C 0.271 176.099 175.800 0.048 0.000 1.229 175 F CA -0.638 57.312 58.000 -0.082 0.000 1.228 175 F CB -0.300 38.590 39.000 -0.183 0.000 1.568 175 F HN -0.022 nan 8.300 nan 0.000 0.634 176 D N 3.030 123.460 120.400 0.050 0.000 2.801 176 D HA -0.011 4.628 4.640 -0.001 0.000 0.232 176 D C 0.428 176.666 176.300 -0.103 0.000 1.128 176 D CA 0.000 53.992 54.000 -0.013 0.000 1.003 176 D CB -0.122 40.651 40.800 -0.046 0.000 1.110 176 D HN 0.312 nan 8.370 nan 0.000 0.477 177 K N 1.177 121.497 120.400 -0.134 0.000 2.202 177 K HA 0.134 4.453 4.320 -0.001 0.000 0.264 177 K C 0.110 176.454 176.600 -0.426 0.000 1.010 177 K CA -0.541 55.648 56.287 -0.163 0.000 0.940 177 K CB 0.729 33.294 32.500 0.109 0.000 0.983 177 K HN -0.010 nan 8.250 nan 0.000 0.475 178 K N 1.176 121.453 120.400 -0.206 0.000 2.401 178 K HA 0.113 4.432 4.320 -0.001 0.000 0.278 178 K C 0.644 177.137 176.600 -0.178 0.000 1.018 178 K CA 0.794 56.969 56.287 -0.186 0.000 0.981 178 K CB 0.771 33.217 32.500 -0.089 0.000 0.933 178 K HN 0.939 nan 8.250 nan 0.000 0.477 179 G N 1.539 110.243 108.800 -0.159 0.000 2.284 179 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.201 179 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.201 179 G C -0.739 174.177 174.900 0.027 0.000 0.998 179 G CA 0.155 45.231 45.100 -0.040 0.000 0.651 179 G HN 0.675 nan 8.290 nan 0.000 0.489 180 Y N -1.883 118.407 120.300 -0.016 0.000 2.670 180 Y HA 0.843 5.392 4.550 -0.001 0.000 0.334 180 Y C -1.040 174.862 175.900 0.003 0.000 1.185 180 Y CA -1.356 56.727 58.100 -0.028 0.000 1.053 180 Y CB 1.487 39.941 38.460 -0.010 0.000 1.298 180 Y HN 0.828 nan 8.280 nan 0.000 0.459 181 V N 1.875 121.918 119.914 0.214 0.000 2.969 181 V HA 0.306 4.425 4.120 -0.001 0.000 0.304 181 V C -1.540 174.696 176.094 0.236 0.000 1.192 181 V CA -0.920 61.486 62.300 0.176 0.000 0.962 181 V CB 2.002 33.845 31.823 0.034 0.000 1.045 181 V HN 1.038 nan 8.190 nan 0.000 0.428 182 W N 6.546 127.921 121.300 0.125 0.000 2.251 182 W HA 0.480 5.140 4.660 -0.001 0.000 0.327 182 W C 0.175 176.725 176.519 0.052 0.000 1.361 182 W CA 0.337 57.729 57.345 0.078 0.000 1.234 182 W CB 1.593 31.108 29.460 0.092 0.000 1.212 182 W HN 0.791 nan 8.180 nan 0.000 0.557 183 A N 5.229 127.577 122.820 -0.787 0.000 2.508 183 A HA 0.492 4.812 4.320 -0.001 0.000 0.250 183 A C 0.705 177.988 177.584 -0.503 0.000 1.208 183 A CA 0.697 52.440 52.037 -0.490 0.000 0.960 183 A CB -0.323 18.438 19.000 -0.399 0.000 1.099 183 A HN 1.367 nan 8.150 nan 0.000 0.542 184 G N 0.599 108.627 108.800 -1.287 0.000 2.484 184 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.225 184 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.225 184 G C -0.265 174.508 174.900 -0.212 0.000 1.250 184 G CA -0.164 44.680 45.100 -0.427 0.000 0.926 184 G HN 0.778 nan 8.290 nan 0.000 0.581 185 N N 1.912 120.672 118.700 0.101 0.000 2.438 185 N HA 0.453 5.192 4.740 -0.001 0.000 0.267 185 N C 1.543 177.096 175.510 0.072 0.000 1.222 185 N CA 1.199 54.318 53.050 0.115 0.000 0.930 185 N CB 1.053 39.592 38.487 0.087 0.000 1.083 185 N HN 1.317 nan 8.380 nan 0.000 0.476 186 A N 4.391 127.248 122.820 0.061 0.000 1.978 186 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 186 A C 2.103 179.744 177.584 0.096 0.000 1.170 186 A CA 1.795 53.904 52.037 0.119 0.000 0.636 186 A CB -0.855 18.187 19.000 0.071 0.000 0.810 186 A HN 0.790 nan 8.150 nan 0.000 0.448 187 A N 0.633 123.480 122.820 0.045 0.000 1.986 187 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 187 A C 1.695 179.226 177.584 -0.088 0.000 1.171 187 A CA 1.798 53.851 52.037 0.025 0.000 0.640 187 A CB -0.612 18.355 19.000 -0.056 0.000 0.811 187 A HN 0.580 nan 8.150 nan 0.000 0.451 188 N N -1.540 117.018 118.700 -0.236 0.000 2.550 188 N HA -0.045 4.695 4.740 -0.001 0.000 0.186 188 N C -0.066 175.059 175.510 -0.642 0.000 1.110 188 N CA 0.890 53.656 53.050 -0.474 0.000 0.912 188 N CB -0.209 37.853 38.487 -0.709 0.000 0.968 188 N HN 0.690 nan 8.380 nan 0.000 0.448 189 Y N -0.818 119.399 120.300 -0.139 0.000 2.682 189 Y HA 0.169 4.718 4.550 -0.001 0.000 0.251 189 Y C 1.721 177.467 175.900 -0.256 0.000 1.172 189 Y CA -0.545 57.404 58.100 -0.253 0.000 1.186 189 Y CB -0.157 38.001 38.460 -0.503 0.000 1.216 189 Y HN -0.156 nan 8.280 nan 0.000 0.540 190 V N -1.991 117.889 119.914 -0.057 0.000 2.720 190 V HA -0.191 3.929 4.120 -0.001 0.000 0.256 190 V C 1.049 177.111 176.094 -0.054 0.000 1.082 190 V CA 1.948 64.217 62.300 -0.051 0.000 1.101 190 V CB -0.161 31.649 31.823 -0.021 0.000 0.693 190 V HN 0.351 nan 8.190 nan 0.000 0.479 191 N N 0.948 119.619 118.700 -0.048 0.000 2.214 191 N HA 0.208 4.948 4.740 -0.001 0.000 0.214 191 N C 0.436 175.932 175.510 -0.024 0.000 1.132 191 N CA 0.570 53.600 53.050 -0.032 0.000 0.856 191 N CB 0.824 39.296 38.487 -0.024 0.000 1.020 191 N HN 0.661 nan 8.380 nan 0.000 0.509 192 V N -0.054 119.836 119.914 -0.041 0.000 2.872 192 V HA 0.074 4.194 4.120 -0.001 0.000 0.307 192 V C 1.496 177.592 176.094 0.004 0.000 1.072 192 V CA -0.089 62.206 62.300 -0.008 0.000 1.148 192 V CB 0.858 32.657 31.823 -0.041 0.000 0.954 192 V HN 0.232 nan 8.190 nan 0.000 0.490 193 S N 1.422 117.143 115.700 0.035 0.000 2.527 193 S HA -0.013 4.457 4.470 -0.001 0.000 0.222 193 S C 0.742 175.367 174.600 0.042 0.000 0.985 193 S CA 0.353 58.571 58.200 0.030 0.000 0.921 193 S CB -0.725 62.492 63.200 0.030 0.000 0.772 193 S HN 1.129 nan 8.310 nan 0.000 0.529 194 N N 0.579 119.325 118.700 0.076 0.000 2.757 194 N HA 0.301 5.041 4.740 -0.001 0.000 0.296 194 N C -2.351 173.258 175.510 0.165 0.000 1.874 194 N CA -2.050 51.059 53.050 0.097 0.000 0.885 194 N CB 0.684 39.230 38.487 0.097 0.000 1.242 194 N HN 0.151 nan 8.380 nan 0.000 0.488 195 P HA -0.190 nan 4.420 nan 0.000 0.221 195 P C 1.025 178.418 177.300 0.155 0.000 1.145 195 P CA 1.257 64.411 63.100 0.090 0.000 0.795 195 P CB 0.369 32.065 31.700 -0.006 0.000 0.775 196 E N 0.950 121.207 120.200 0.095 0.000 2.401 196 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 196 E C 1.334 177.960 176.600 0.043 0.000 1.023 196 E CA 0.979 57.413 56.400 0.057 0.000 0.859 196 E CB -0.793 28.924 29.700 0.028 0.000 0.780 196 E HN 0.418 nan 8.360 nan 0.000 0.523 197 Q N -0.386 119.451 119.800 0.062 0.000 2.360 197 Q HA 0.115 4.455 4.340 -0.001 0.000 0.202 197 Q C -0.493 175.339 176.000 -0.279 0.000 0.915 197 Q CA 0.029 55.771 55.803 -0.101 0.000 0.943 197 Q CB 0.191 28.828 28.738 -0.169 0.000 1.064 197 Q HN 0.260 nan 8.270 nan 0.000 0.511 198 Y N 0.073 120.301 120.300 -0.119 0.000 2.387 198 Y HA 0.400 4.949 4.550 -0.001 0.000 0.336 198 Y C -0.055 175.762 175.900 -0.139 0.000 1.067 198 Y CA -0.898 57.102 58.100 -0.168 0.000 1.114 198 Y CB 1.246 39.590 38.460 -0.193 0.000 1.208 198 Y HN -0.081 nan 8.280 nan 0.000 0.458 199 I N 2.967 123.503 120.570 -0.057 0.000 2.354 199 I HA 0.232 4.402 4.170 -0.001 0.000 0.286 199 I C -0.451 175.597 176.117 -0.115 0.000 1.007 199 I CA -0.468 60.781 61.300 -0.085 0.000 1.167 199 I CB 1.215 39.141 38.000 -0.123 0.000 1.320 199 I HN 0.585 nan 8.210 nan 0.000 0.458 200 E N 7.527 127.660 120.200 -0.112 0.000 2.133 200 E HA 0.346 4.695 4.350 -0.001 0.000 0.274 200 E C -0.818 175.628 176.600 -0.257 0.000 0.930 200 E CA -0.897 55.404 56.400 -0.165 0.000 0.770 200 E CB 0.964 30.593 29.700 -0.119 0.000 1.104 200 E HN 0.401 nan 8.360 nan 0.000 0.403 201 M N 4.234 123.619 119.600 -0.358 0.000 2.143 201 M HA 0.199 4.679 4.480 -0.001 0.000 0.348 201 M C -0.789 175.262 176.300 -0.415 0.000 1.375 201 M CA -0.483 54.495 55.300 -0.536 0.000 1.124 201 M CB 0.629 32.576 32.600 -1.088 0.000 1.669 201 M HN 0.249 nan 8.290 nan 0.000 0.469 202 V N 4.012 123.647 119.914 -0.466 0.000 2.370 202 V HA 0.417 4.537 4.120 -0.001 0.000 0.283 202 V C 0.262 176.163 176.094 -0.322 0.000 1.023 202 V CA -0.536 61.467 62.300 -0.496 0.000 0.857 202 V CB 1.652 32.806 31.823 -1.116 0.000 0.985 202 V HN 0.817 nan 8.190 nan 0.000 0.443 203 T N 3.500 117.999 114.554 -0.092 0.000 2.758 203 T HA 0.525 4.875 4.350 -0.001 0.000 0.285 203 T C -0.180 174.499 174.700 -0.035 0.000 0.981 203 T CA -0.396 61.723 62.100 0.031 0.000 0.965 203 T CB 1.269 70.266 68.868 0.215 0.000 0.927 203 T HN 0.637 nan 8.240 nan 0.000 0.448 204 S N 4.211 119.885 115.700 -0.044 0.000 2.750 204 S HA 0.507 4.977 4.470 -0.001 0.000 0.276 204 S C -2.934 171.630 174.600 -0.059 0.000 1.165 204 S CA -1.380 56.770 58.200 -0.083 0.000 1.047 204 S CB 0.901 64.010 63.200 -0.152 0.000 1.056 204 S HN 0.254 nan 8.310 nan 0.000 0.481 205 P HA 0.141 nan 4.420 nan 0.000 0.267 205 P C -0.466 176.824 177.300 -0.017 0.000 1.200 205 P CA -0.156 62.956 63.100 0.020 0.000 0.772 205 P CB 0.324 32.059 31.700 0.060 0.000 0.855 206 N N 2.236 120.893 118.700 -0.072 0.000 2.482 206 N HA 0.053 4.793 4.740 -0.001 0.000 0.260 206 N C -0.284 175.098 175.510 -0.213 0.000 1.236 206 N CA -0.061 52.940 53.050 -0.082 0.000 0.938 206 N CB 0.064 38.506 38.487 -0.074 0.000 1.128 206 N HN 0.233 nan 8.380 nan 0.000 0.448 207 N N 2.527 121.123 118.700 -0.175 0.000 2.457 207 N HA 0.370 5.110 4.740 -0.001 0.000 0.250 207 N C -2.279 173.046 175.510 -0.310 0.000 0.982 207 N CA -2.075 50.797 53.050 -0.297 0.000 0.941 207 N CB 1.584 39.967 38.487 -0.174 0.000 1.120 207 N HN 0.434 nan 8.380 nan 0.000 0.505 208 P HA 0.075 nan 4.420 nan 0.000 0.251 208 P C 0.564 177.557 177.300 -0.511 0.000 1.198 208 P CA 0.360 62.982 63.100 -0.796 0.000 0.847 208 P CB 0.592 31.394 31.700 -1.496 0.000 1.082 209 E N 1.183 121.079 120.200 -0.507 0.000 2.371 209 E HA 0.025 4.375 4.350 -0.001 0.000 0.194 209 E C 1.282 177.801 176.600 -0.135 0.000 1.012 209 E CA 1.295 57.567 56.400 -0.214 0.000 0.860 209 E CB -1.179 28.439 29.700 -0.137 0.000 0.811 209 E HN 0.219 nan 8.360 nan 0.000 0.502 210 G N 1.152 109.843 108.800 -0.182 0.000 2.141 210 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.242 210 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.242 210 G C 0.017 174.875 174.900 -0.069 0.000 0.982 210 G CA 0.330 45.340 45.100 -0.150 0.000 0.662 210 G HN 0.250 nan 8.290 nan 0.000 0.527 211 L N 0.579 121.771 121.223 -0.051 0.000 2.357 211 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 211 L C 1.356 178.216 176.870 -0.017 0.000 1.080 211 L CA -1.091 53.744 54.840 -0.009 0.000 0.803 211 L CB 0.959 43.024 42.059 0.010 0.000 1.174 211 L HN 0.033 nan 8.230 nan 0.000 0.443 212 L N 2.594 123.819 121.223 0.004 0.000 2.439 212 L HA 0.352 4.692 4.340 -0.001 0.000 0.269 212 L C 0.143 176.986 176.870 -0.045 0.000 1.179 212 L CA -0.022 54.797 54.840 -0.035 0.000 0.828 212 L CB 0.232 42.286 42.059 -0.010 0.000 1.106 212 L HN 0.639 nan 8.230 nan 0.000 0.467 213 R N 0.953 121.374 120.500 -0.132 0.000 2.799 213 R HA 0.587 4.927 4.340 -0.001 0.000 0.270 213 R C -1.245 174.861 176.300 -0.323 0.000 1.010 213 R CA -1.045 54.973 56.100 -0.138 0.000 0.916 213 R CB 2.369 32.591 30.300 -0.130 0.000 1.228 213 R HN 0.591 nan 8.270 nan 0.000 0.469 214 H N -0.516 118.560 119.070 0.008 0.000 2.894 214 H HA 0.420 4.975 4.556 -0.001 0.000 0.368 214 H C -0.544 174.758 175.328 -0.043 0.000 1.181 214 H CA -0.861 55.236 56.048 0.082 0.000 1.146 214 H CB 2.132 31.948 29.762 0.091 0.000 1.839 214 H HN 0.732 nan 8.280 nan 0.000 0.557 215 A N 1.009 123.903 122.820 0.123 0.000 2.531 215 A HA 0.132 4.452 4.320 -0.001 0.000 0.236 215 A C 1.438 179.031 177.584 0.015 0.000 1.062 215 A CA 0.260 52.294 52.037 -0.004 0.000 0.760 215 A CB -0.100 18.920 19.000 0.035 0.000 0.995 215 A HN 0.561 nan 8.150 nan 0.000 0.501 216 V N 1.146 121.052 119.914 -0.014 0.000 3.354 216 V HA 0.238 4.358 4.120 -0.001 0.000 0.258 216 V C 0.740 176.829 176.094 -0.009 0.000 1.159 216 V CA 0.712 63.011 62.300 -0.002 0.000 1.125 216 V CB -0.711 31.130 31.823 0.031 0.000 0.774 216 V HN 0.566 nan 8.190 nan 0.000 0.464 217 I N 2.856 123.411 120.570 -0.026 0.000 2.276 217 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 217 I C -0.058 176.039 176.117 -0.034 0.000 1.109 217 I CA -0.453 60.811 61.300 -0.061 0.000 1.229 217 I CB 0.514 38.437 38.000 -0.128 0.000 1.452 217 I HN 0.024 nan 8.210 nan 0.000 0.497 218 K N 4.736 125.121 120.400 -0.025 0.000 2.416 218 K HA 0.228 4.547 4.320 -0.001 0.000 0.283 218 K C 1.065 177.660 176.600 -0.009 0.000 1.037 218 K CA 0.323 56.603 56.287 -0.011 0.000 0.995 218 K CB 0.619 33.109 32.500 -0.016 0.000 0.938 218 K HN 0.915 nan 8.250 nan 0.000 0.475 219 G N 1.347 110.149 108.800 0.004 0.000 2.176 219 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.232 219 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.232 219 G C 0.592 175.503 174.900 0.019 0.000 0.986 219 G CA 0.052 45.157 45.100 0.008 0.000 0.643 219 G HN 0.796 nan 8.290 nan 0.000 0.522 220 C N -0.315 118.997 119.300 0.021 0.000 2.560 220 C HA 0.773 5.232 4.460 -0.001 0.000 0.334 220 C C 0.891 175.899 174.990 0.029 0.000 1.404 220 C CA -1.106 57.933 59.018 0.036 0.000 2.410 220 C CB 0.512 28.272 27.740 0.033 0.000 2.268 220 C HN 0.433 nan 8.230 nan 0.000 0.673 221 K N 1.681 122.093 120.400 0.020 0.000 2.262 221 K HA 0.441 4.761 4.320 -0.001 0.000 0.282 221 K C 0.070 176.669 176.600 -0.001 0.000 1.066 221 K CA 0.353 56.644 56.287 0.007 0.000 0.901 221 K CB 1.107 33.598 32.500 -0.014 0.000 1.089 221 K HN 0.937 nan 8.250 nan 0.000 0.476 222 S N 2.790 118.510 115.700 0.033 0.000 2.568 222 S HA 0.611 5.081 4.470 -0.001 0.000 0.302 222 S C -0.193 174.436 174.600 0.047 0.000 1.082 222 S CA -0.956 57.260 58.200 0.026 0.000 1.009 222 S CB 1.206 64.496 63.200 0.150 0.000 1.069 222 S HN 0.440 nan 8.310 nan 0.000 0.500 223 I N 2.191 122.728 120.570 -0.055 0.000 2.410 223 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 223 I C -1.470 174.600 176.117 -0.079 0.000 1.009 223 I CA -0.641 60.635 61.300 -0.041 0.000 1.111 223 I CB 1.287 39.209 38.000 -0.130 0.000 1.262 223 I HN 0.651 nan 8.210 nan 0.000 0.443 224 Y N 4.309 124.531 120.300 -0.130 0.000 2.385 224 Y HA 0.207 4.756 4.550 -0.001 0.000 0.341 224 Y C 0.269 176.053 175.900 -0.193 0.000 0.965 224 Y CA -0.668 57.339 58.100 -0.154 0.000 1.180 224 Y CB 0.625 38.987 38.460 -0.163 0.000 1.139 224 Y HN 0.409 nan 8.280 nan 0.000 0.502 225 D N 5.032 125.384 120.400 -0.079 0.000 2.411 225 D HA 0.158 4.797 4.640 -0.001 0.000 0.225 225 D C 0.019 176.246 176.300 -0.123 0.000 1.156 225 D CA -0.078 53.881 54.000 -0.069 0.000 0.874 225 D CB 0.669 41.548 40.800 0.131 0.000 1.034 225 D HN 0.565 nan 8.370 nan 0.000 0.502 226 M N 4.002 123.397 119.600 -0.342 0.000 2.655 226 M HA 0.017 4.496 4.480 -0.001 0.000 0.311 226 M C 1.664 177.795 176.300 -0.281 0.000 1.229 226 M CA -0.215 54.850 55.300 -0.392 0.000 0.972 226 M CB 0.728 32.903 32.600 -0.709 0.000 1.366 226 M HN 0.269 nan 8.290 nan 0.000 0.500 227 V N -2.250 117.555 119.914 -0.181 0.000 2.720 227 V HA -0.194 3.925 4.120 -0.001 0.000 0.256 227 V C 1.226 177.320 176.094 -0.001 0.000 1.082 227 V CA 1.548 63.785 62.300 -0.104 0.000 1.101 227 V CB -1.239 30.405 31.823 -0.298 0.000 0.693 227 V HN 0.491 nan 8.190 nan 0.000 0.479 228 Y N -1.538 118.854 120.300 0.153 0.000 2.468 228 Y HA 0.366 4.916 4.550 -0.001 0.000 0.268 228 Y C 1.066 177.206 175.900 0.401 0.000 1.177 228 Y CA -0.691 57.519 58.100 0.183 0.000 1.265 228 Y CB -0.169 38.202 38.460 -0.148 0.000 1.103 228 Y HN 0.296 nan 8.280 nan 0.000 0.522 229 Y N 0.716 121.105 120.300 0.149 0.000 2.667 229 Y HA 0.238 4.788 4.550 -0.001 0.000 0.340 229 Y C -1.222 174.424 175.900 -0.424 0.000 1.303 229 Y CA -1.417 56.639 58.100 -0.074 0.000 1.769 229 Y CB -0.872 37.504 38.460 -0.140 0.000 1.804 229 Y HN 0.063 nan 8.280 nan 0.000 0.451 230 W N 3.782 125.112 121.300 0.050 0.000 3.083 230 W HA 0.364 5.024 4.660 -0.001 0.000 0.333 230 W C -1.782 174.598 176.519 -0.233 0.000 1.217 230 W CA -2.129 55.101 57.345 -0.192 0.000 1.170 230 W CB 0.874 30.292 29.460 -0.070 0.000 1.437 230 W HN 0.045 nan 8.180 nan 0.000 0.557 231 P HA -0.245 nan 4.420 nan 0.000 0.219 231 P C 1.322 178.648 177.300 0.044 0.000 1.146 231 P CA 1.851 64.842 63.100 -0.180 0.000 0.808 231 P CB 0.121 31.532 31.700 -0.481 0.000 0.779 232 H N -2.085 117.004 119.070 0.033 0.000 2.390 232 H HA -0.144 4.411 4.556 -0.001 0.000 0.298 232 H C 1.202 176.414 175.328 -0.194 0.000 1.106 232 H CA 1.449 57.407 56.048 -0.149 0.000 1.297 232 H CB -0.859 28.501 29.762 -0.670 0.000 1.375 232 H HN 0.360 nan 8.280 nan 0.000 0.509 233 Y N -0.832 119.674 120.300 0.344 0.000 2.444 233 Y HA 0.307 4.856 4.550 -0.001 0.000 0.252 233 Y C 0.974 176.940 175.900 0.110 0.000 1.091 233 Y CA 0.186 58.407 58.100 0.200 0.000 1.276 233 Y CB 1.012 39.621 38.460 0.248 0.000 1.170 233 Y HN -0.009 nan 8.280 nan 0.000 0.517 234 T N 0.683 115.370 114.554 0.221 0.000 2.893 234 T HA 0.307 4.656 4.350 -0.001 0.000 0.337 234 T C -3.192 171.519 174.700 0.018 0.000 1.587 234 T CA -1.761 60.413 62.100 0.123 0.000 1.066 234 T CB 1.431 70.409 68.868 0.184 0.000 1.414 234 T HN -0.327 nan 8.240 nan 0.000 0.488 235 P HA 0.266 nan 4.420 nan 0.000 0.268 235 P C -0.426 176.806 177.300 -0.113 0.000 1.205 235 P CA -0.411 62.661 63.100 -0.047 0.000 0.771 235 P CB 0.260 31.962 31.700 0.003 0.000 0.858 236 I N 3.997 124.440 120.570 -0.211 0.000 2.269 236 I HA 0.124 4.294 4.170 -0.001 0.000 0.293 236 I C 1.558 177.602 176.117 -0.122 0.000 1.106 236 I CA -0.022 61.077 61.300 -0.336 0.000 1.248 236 I CB -0.200 37.548 38.000 -0.420 0.000 1.444 236 I HN 0.340 nan 8.210 nan 0.000 0.497 237 K N 5.471 125.824 120.400 -0.079 0.000 2.305 237 K HA 0.028 4.347 4.320 -0.001 0.000 0.199 237 K C -0.491 176.213 176.600 0.174 0.000 1.047 237 K CA 0.946 57.265 56.287 0.053 0.000 0.976 237 K CB 0.232 32.792 32.500 0.100 0.000 0.765 237 K HN 0.616 nan 8.250 nan 0.000 0.474 238 Y N -1.972 118.448 120.300 0.199 0.000 2.702 238 Y HA 0.350 4.900 4.550 -0.001 0.000 0.336 238 Y C -1.424 174.573 175.900 0.162 0.000 1.203 238 Y CA -1.790 56.394 58.100 0.141 0.000 1.072 238 Y CB 0.610 39.132 38.460 0.104 0.000 1.327 238 Y HN -0.382 nan 8.280 nan 0.000 0.456 239 K N 1.822 122.406 120.400 0.307 0.000 2.349 239 K HA 0.613 4.932 4.320 -0.001 0.000 0.288 239 K C -0.005 176.778 176.600 0.304 0.000 1.058 239 K CA -0.059 56.359 56.287 0.219 0.000 0.953 239 K CB 1.000 33.565 32.500 0.109 0.000 0.997 239 K HN 0.815 nan 8.250 nan 0.000 0.477 240 A N 3.062 126.047 122.820 0.276 0.000 2.498 240 A HA 0.008 4.327 4.320 -0.001 0.000 0.239 240 A C 0.311 177.924 177.584 0.049 0.000 1.068 240 A CA 0.107 52.242 52.037 0.163 0.000 0.766 240 A CB 0.089 19.138 19.000 0.080 0.000 1.003 240 A HN 0.893 nan 8.150 nan 0.000 0.497 241 D N 0.824 121.201 120.400 -0.039 0.000 2.651 241 D HA 0.069 4.708 4.640 -0.001 0.000 0.280 241 D C -0.069 176.153 176.300 -0.131 0.000 1.496 241 D CA -0.345 53.615 54.000 -0.068 0.000 0.792 241 D CB -0.234 40.537 40.800 -0.049 0.000 1.144 241 D HN 0.419 nan 8.370 nan 0.000 0.470 242 E N 0.843 120.903 120.200 -0.233 0.000 2.428 242 E HA 0.021 4.370 4.350 -0.001 0.000 0.257 242 E C 0.430 176.942 176.600 -0.147 0.000 1.197 242 E CA 0.049 56.265 56.400 -0.305 0.000 0.974 242 E CB 0.840 30.105 29.700 -0.726 0.000 0.976 242 E HN 0.030 nan 8.360 nan 0.000 0.463 243 D N 0.150 120.492 120.400 -0.096 0.000 2.224 243 D HA 0.044 4.683 4.640 -0.001 0.000 0.205 243 D C 0.206 176.515 176.300 0.015 0.000 0.965 243 D CA 0.994 54.981 54.000 -0.022 0.000 0.852 243 D CB 0.222 41.021 40.800 -0.002 0.000 0.947 243 D HN 0.238 nan 8.370 nan 0.000 0.494 244 I N 1.069 121.649 120.570 0.018 0.000 2.497 244 I HA 0.235 4.404 4.170 -0.001 0.000 0.284 244 I C -1.059 175.081 176.117 0.038 0.000 1.060 244 I CA -0.412 60.916 61.300 0.047 0.000 1.071 244 I CB 1.992 40.020 38.000 0.047 0.000 1.216 244 I HN -0.332 nan 8.210 nan 0.000 0.442 245 L N 6.891 128.132 121.223 0.030 0.000 2.362 245 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 245 L C -0.850 175.951 176.870 -0.114 0.000 0.998 245 L CA -0.645 54.160 54.840 -0.059 0.000 0.820 245 L CB 2.215 44.278 42.059 0.008 0.000 1.270 245 L HN 0.409 nan 8.230 nan 0.000 0.415 246 L N 3.081 124.108 121.223 -0.326 0.000 2.329 246 L HA 0.617 4.956 4.340 -0.001 0.000 0.279 246 L C -1.048 175.430 176.870 -0.653 0.000 1.014 246 L CA -0.289 54.367 54.840 -0.306 0.000 0.814 246 L CB 1.659 43.619 42.059 -0.165 0.000 1.257 246 L HN 0.367 nan 8.230 nan 0.000 0.424 247 F N 0.197 119.887 119.950 -0.434 0.000 2.613 247 F HA 0.676 5.203 4.527 -0.001 0.000 0.314 247 F C 0.219 175.517 175.800 -0.836 0.000 1.075 247 F CA -0.591 57.070 58.000 -0.565 0.000 0.945 247 F CB 2.515 41.118 39.000 -0.661 0.000 1.310 247 F HN 0.248 nan 8.300 nan 0.000 0.467 248 T N 1.311 115.671 114.554 -0.324 0.000 2.900 248 T HA 0.319 4.668 4.350 -0.001 0.000 0.303 248 T C 0.542 175.232 174.700 -0.017 0.000 1.142 248 T CA -0.651 61.298 62.100 -0.251 0.000 1.007 248 T CB 1.239 70.048 68.868 -0.098 0.000 1.156 248 T HN 0.511 nan 8.240 nan 0.000 0.490 249 M N 1.815 121.519 119.600 0.172 0.000 2.296 249 M HA 0.008 4.488 4.480 -0.001 0.000 0.265 249 M C 2.350 178.748 176.300 0.163 0.000 1.064 249 M CA 1.067 56.526 55.300 0.266 0.000 1.109 249 M CB -1.471 31.323 32.600 0.323 0.000 1.396 249 M HN 0.630 nan 8.290 nan 0.000 0.430 250 S N 0.856 116.626 115.700 0.115 0.000 2.365 250 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 250 S C 1.864 176.520 174.600 0.094 0.000 1.039 250 S CA 1.285 59.534 58.200 0.083 0.000 1.033 250 S CB -0.086 63.145 63.200 0.052 0.000 0.887 250 S HN 0.388 nan 8.310 nan 0.000 0.447 251 K N -0.328 120.131 120.400 0.099 0.000 2.352 251 K HA 0.281 4.601 4.320 -0.001 0.000 0.194 251 K C 1.460 178.295 176.600 0.392 0.000 1.038 251 K CA 0.135 56.545 56.287 0.206 0.000 1.023 251 K CB -0.227 32.229 32.500 -0.074 0.000 0.840 251 K HN 0.380 nan 8.250 nan 0.000 0.519 252 F N 2.183 122.137 119.950 0.005 0.000 2.164 252 F HA -0.089 4.438 4.527 -0.001 0.000 0.287 252 F C 2.092 177.872 175.800 -0.033 0.000 1.086 252 F CA 1.755 59.598 58.000 -0.261 0.000 1.249 252 F CB -0.432 37.970 39.000 -0.996 0.000 1.059 252 F HN 0.023 nan 8.300 nan 0.000 0.490 253 T N -3.150 111.287 114.554 -0.195 0.000 3.022 253 T HA 0.369 4.718 4.350 -0.001 0.000 0.250 253 T C 1.604 176.275 174.700 -0.049 0.000 1.060 253 T CA 0.541 62.570 62.100 -0.119 0.000 1.013 253 T CB 0.012 68.936 68.868 0.092 0.000 0.982 253 T HN 0.718 nan 8.240 nan 0.000 0.508 254 G N 1.324 110.074 108.800 -0.083 0.000 2.176 254 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 254 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 254 G C -0.047 174.711 174.900 -0.236 0.000 0.979 254 G CA 0.103 45.117 45.100 -0.144 0.000 0.641 254 G HN 0.704 nan 8.290 nan 0.000 0.530 255 H N 1.349 120.371 119.070 -0.080 0.000 2.966 255 H HA 0.470 5.025 4.556 -0.001 0.000 0.217 255 H C 1.831 177.145 175.328 -0.025 0.000 1.906 255 H CA 0.537 56.524 56.048 -0.102 0.000 1.351 255 H CB 0.392 30.043 29.762 -0.186 0.000 1.722 255 H HN 0.266 nan 8.280 nan 0.000 0.562 256 S N 0.491 116.216 115.700 0.043 0.000 2.368 256 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 256 S C 2.536 177.171 174.600 0.058 0.000 1.029 256 S CA 1.072 59.310 58.200 0.062 0.000 0.988 256 S CB -0.142 63.093 63.200 0.057 0.000 0.838 256 S HN 0.807 nan 8.310 nan 0.000 0.462 257 G N 0.938 109.754 108.800 0.027 0.000 2.498 257 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.219 257 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.219 257 G C 1.378 176.290 174.900 0.020 0.000 1.119 257 G CA 0.820 45.924 45.100 0.007 0.000 0.766 257 G HN 0.508 nan 8.290 nan 0.000 0.552 258 S N 0.284 116.013 115.700 0.048 0.000 2.453 258 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 258 S C 0.901 175.566 174.600 0.110 0.000 1.005 258 S CA -0.008 58.221 58.200 0.048 0.000 0.949 258 S CB 0.002 63.221 63.200 0.031 0.000 0.774 258 S HN 0.405 nan 8.310 nan 0.000 0.510 259 R N -0.025 120.552 120.500 0.128 0.000 3.079 259 R HA -0.162 4.177 4.340 -0.001 0.000 0.254 259 R C -1.084 175.362 176.300 0.244 0.000 0.900 259 R CA 0.425 56.614 56.100 0.149 0.000 0.641 259 R CB -2.662 27.709 30.300 0.118 0.000 1.307 259 R HN 0.417 nan 8.270 nan 0.000 0.477 260 F N -0.273 119.724 119.950 0.079 0.000 2.612 260 F HA 0.617 5.144 4.527 -0.001 0.000 0.332 260 F C 0.286 176.183 175.800 0.161 0.000 1.167 260 F CA -0.156 57.908 58.000 0.106 0.000 0.970 260 F CB 1.696 40.730 39.000 0.056 0.000 1.234 260 F HN 0.305 nan 8.300 nan 0.000 0.453 261 G N 3.470 112.039 108.800 -0.386 0.000 2.630 261 G HA2 0.630 4.590 3.960 -0.001 0.000 0.296 261 G HA3 0.630 4.590 3.960 -0.001 0.000 0.296 261 G C -2.295 172.485 174.900 -0.200 0.000 1.285 261 G CA -0.818 44.111 45.100 -0.284 0.000 0.958 261 G HN 0.765 nan 8.290 nan 0.000 0.479 262 W N -1.013 120.258 121.300 -0.047 0.000 3.031 262 W HA 0.822 5.482 4.660 -0.001 0.000 0.337 262 W C -0.519 176.135 176.519 0.224 0.000 1.187 262 W CA -1.632 55.790 57.345 0.129 0.000 1.166 262 W CB 1.652 31.267 29.460 0.257 0.000 1.437 262 W HN 0.811 nan 8.180 nan 0.000 0.551 263 A N 3.052 126.141 122.820 0.447 0.000 2.343 263 A HA 0.792 5.112 4.320 -0.001 0.000 0.316 263 A C -1.419 176.394 177.584 0.383 0.000 1.104 263 A CA -0.985 51.240 52.037 0.314 0.000 0.768 263 A CB 0.871 19.993 19.000 0.204 0.000 1.213 263 A HN 0.775 nan 8.150 nan 0.000 0.456 264 L N 3.404 124.832 121.223 0.342 0.000 2.257 264 L HA 0.504 4.844 4.340 -0.001 0.000 0.290 264 L C -0.760 176.210 176.870 0.166 0.000 1.044 264 L CA -0.030 54.966 54.840 0.260 0.000 0.810 264 L CB 0.787 42.988 42.059 0.237 0.000 1.193 264 L HN 0.572 nan 8.230 nan 0.000 0.425 265 I N 3.505 124.172 120.570 0.162 0.000 2.436 265 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 265 I C 0.782 177.004 176.117 0.176 0.000 1.010 265 I CA -0.446 60.952 61.300 0.164 0.000 1.098 265 I CB 2.508 40.641 38.000 0.222 0.000 1.266 265 I HN 0.613 nan 8.210 nan 0.000 0.434 266 K N 3.153 123.625 120.400 0.120 0.000 2.098 266 K HA -0.050 4.270 4.320 -0.001 0.000 0.203 266 K C 0.565 177.283 176.600 0.198 0.000 1.051 266 K CA 0.864 57.213 56.287 0.103 0.000 0.957 266 K CB 0.227 32.750 32.500 0.038 0.000 0.738 266 K HN 0.589 nan 8.250 nan 0.000 0.447 267 D N 1.316 121.811 120.400 0.158 0.000 2.312 267 D HA -0.033 4.607 4.640 -0.001 0.000 0.252 267 D C 0.472 176.831 176.300 0.098 0.000 1.150 267 D CA 0.186 54.265 54.000 0.131 0.000 0.870 267 D CB 1.650 42.490 40.800 0.067 0.000 1.153 267 D HN 0.216 nan 8.370 nan 0.000 0.457 268 E N 2.049 122.283 120.200 0.057 0.000 2.160 268 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 268 E C 1.558 178.097 176.600 -0.102 0.000 0.991 268 E CA 1.321 57.586 56.400 -0.225 0.000 0.810 268 E CB 0.238 29.877 29.700 -0.102 0.000 0.742 268 E HN 0.557 nan 8.360 nan 0.000 0.466 269 S N -0.536 115.145 115.700 -0.031 0.000 2.383 269 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 269 S C 2.059 176.642 174.600 -0.028 0.000 1.026 269 S CA 1.119 59.300 58.200 -0.030 0.000 0.981 269 S CB -0.336 62.856 63.200 -0.014 0.000 0.818 269 S HN 0.142 nan 8.310 nan 0.000 0.472 270 V N 0.918 120.833 119.914 0.001 0.000 2.379 270 V HA -0.099 4.021 4.120 -0.001 0.000 0.245 270 V C 2.275 178.385 176.094 0.027 0.000 1.044 270 V CA 1.845 64.151 62.300 0.011 0.000 1.036 270 V CB -1.114 30.729 31.823 0.033 0.000 0.664 270 V HN 0.609 nan 8.190 nan 0.000 0.453 271 Y N 2.198 122.425 120.300 -0.122 0.000 2.081 271 Y HA -0.275 4.274 4.550 -0.001 0.000 0.280 271 Y C 2.476 178.297 175.900 -0.132 0.000 1.163 271 Y CA 2.098 60.107 58.100 -0.152 0.000 1.135 271 Y CB -0.575 37.645 38.460 -0.400 0.000 0.970 271 Y HN 0.280 nan 8.280 nan 0.000 0.498 272 N N 0.630 119.160 118.700 -0.283 0.000 2.166 272 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 272 N C 1.403 176.795 175.510 -0.197 0.000 1.019 272 N CA 1.396 54.249 53.050 -0.329 0.000 0.856 272 N CB -0.567 37.809 38.487 -0.187 0.000 0.993 272 N HN 0.465 nan 8.380 nan 0.000 0.426 273 N N 0.802 119.435 118.700 -0.112 0.000 2.188 273 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 273 N C 1.708 177.196 175.510 -0.037 0.000 1.018 273 N CA 0.356 53.370 53.050 -0.061 0.000 0.858 273 N CB -0.326 38.134 38.487 -0.045 0.000 0.989 273 N HN 0.181 nan 8.380 nan 0.000 0.426 274 L N 0.989 122.180 121.223 -0.053 0.000 2.109 274 L HA 0.091 4.430 4.340 -0.001 0.000 0.207 274 L C 1.975 178.862 176.870 0.028 0.000 1.086 274 L CA 0.968 55.809 54.840 0.003 0.000 0.760 274 L CB -0.470 41.600 42.059 0.019 0.000 0.910 274 L HN 0.076 nan 8.230 nan 0.000 0.437 275 L N -0.377 120.777 121.223 -0.114 0.000 2.042 275 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 275 L C 2.365 179.232 176.870 -0.004 0.000 1.076 275 L CA 1.643 56.419 54.840 -0.106 0.000 0.749 275 L CB -0.763 41.104 42.059 -0.320 0.000 0.893 275 L HN 0.408 nan 8.230 nan 0.000 0.432 276 N N -0.253 118.433 118.700 -0.025 0.000 2.120 276 N HA -0.283 4.456 4.740 -0.001 0.000 0.188 276 N C 1.865 177.406 175.510 0.052 0.000 1.024 276 N CA 1.442 54.498 53.050 0.011 0.000 0.852 276 N CB -0.341 38.142 38.487 -0.007 0.000 1.003 276 N HN 0.320 nan 8.380 nan 0.000 0.424 277 Y N 0.360 120.638 120.300 -0.036 0.000 2.165 277 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 277 Y C 2.119 178.024 175.900 0.008 0.000 1.155 277 Y CA 1.764 59.844 58.100 -0.034 0.000 1.164 277 Y CB -0.181 38.237 38.460 -0.070 0.000 0.978 277 Y HN 0.077 nan 8.280 nan 0.000 0.513 278 M N -0.706 118.980 119.600 0.144 0.000 2.213 278 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 278 M C 2.029 178.364 176.300 0.057 0.000 1.062 278 M CA 1.833 57.201 55.300 0.112 0.000 1.105 278 M CB -1.458 31.270 32.600 0.213 0.000 1.385 278 M HN 0.237 nan 8.290 nan 0.000 0.417 279 T N 0.483 115.099 114.554 0.104 0.000 2.812 279 T HA -0.074 4.276 4.350 -0.001 0.000 0.264 279 T C 1.933 176.629 174.700 -0.006 0.000 1.042 279 T CA 0.938 63.120 62.100 0.136 0.000 1.140 279 T CB 0.075 69.048 68.868 0.175 0.000 0.870 279 T HN 0.236 nan 8.240 nan 0.000 0.445 280 K N 1.257 121.608 120.400 -0.082 0.000 2.217 280 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 280 K C 2.050 178.533 176.600 -0.196 0.000 1.051 280 K CA 0.776 56.986 56.287 -0.130 0.000 0.952 280 K CB -0.317 32.089 32.500 -0.156 0.000 0.736 280 K HN 0.446 nan 8.250 nan 0.000 0.453 281 N N 0.056 118.570 118.700 -0.311 0.000 2.278 281 N HA -0.095 4.645 4.740 -0.001 0.000 0.181 281 N C 0.889 176.321 175.510 -0.130 0.000 1.023 281 N CA 1.542 54.415 53.050 -0.294 0.000 0.862 281 N CB 0.521 38.696 38.487 -0.519 0.000 1.003 281 N HN 0.178 nan 8.380 nan 0.000 0.431 282 T N -3.389 111.101 114.554 -0.106 0.000 3.186 282 T HA 0.208 4.557 4.350 -0.001 0.000 0.292 282 T C -0.505 174.119 174.700 -0.127 0.000 0.915 282 T CA -0.317 61.740 62.100 -0.071 0.000 0.902 282 T CB 0.452 69.305 68.868 -0.026 0.000 1.192 282 T HN 0.064 nan 8.240 nan 0.000 0.563 283 E N 1.268 121.367 120.200 -0.168 0.000 2.340 283 E HA -0.130 4.219 4.350 -0.001 0.000 0.240 283 E C 0.880 176.992 176.600 -0.813 0.000 1.154 283 E CA 1.044 57.190 56.400 -0.423 0.000 0.717 283 E CB -2.100 27.382 29.700 -0.362 0.000 1.250 283 E HN 1.447 nan 8.360 nan 0.000 0.386 284 G N -0.615 107.995 108.800 -0.318 0.000 2.681 284 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 284 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 284 G C 0.037 174.950 174.900 0.022 0.000 1.353 284 G CA 0.258 45.311 45.100 -0.080 0.000 0.872 284 G HN 0.893 nan 8.290 nan 0.000 0.557 285 T N -0.790 113.878 114.554 0.190 0.000 2.895 285 T HA 0.711 5.060 4.350 -0.001 0.000 0.283 285 T C -2.617 172.197 174.700 0.190 0.000 1.014 285 T CA -1.329 60.913 62.100 0.237 0.000 1.037 285 T CB 2.113 71.234 68.868 0.422 0.000 1.006 285 T HN 0.519 nan 8.240 nan 0.000 0.468 286 P HA 0.205 nan 4.420 nan 0.000 0.266 286 P C 0.794 178.151 177.300 0.095 0.000 1.195 286 P CA -0.500 62.640 63.100 0.068 0.000 0.768 286 P CB 0.530 32.256 31.700 0.044 0.000 0.838 287 R N 2.541 123.071 120.500 0.050 0.000 2.115 287 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 287 R C 1.516 177.871 176.300 0.092 0.000 1.111 287 R CA 1.413 57.568 56.100 0.092 0.000 0.976 287 R CB -0.697 29.597 30.300 -0.010 0.000 0.870 287 R HN 0.547 nan 8.270 nan 0.000 0.445 288 E N -0.297 119.920 120.200 0.030 0.000 2.110 288 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 288 E C 1.847 178.390 176.600 -0.094 0.000 0.988 288 E CA 1.625 58.000 56.400 -0.042 0.000 0.804 288 E CB -0.329 29.336 29.700 -0.058 0.000 0.745 288 E HN 0.217 nan 8.360 nan 0.000 0.458 289 T N 0.794 115.305 114.554 -0.072 0.000 2.821 289 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 289 T C 1.696 176.208 174.700 -0.313 0.000 1.046 289 T CA 1.127 63.138 62.100 -0.148 0.000 1.139 289 T CB -0.149 68.702 68.868 -0.028 0.000 0.871 289 T HN 0.202 nan 8.240 nan 0.000 0.454 290 Q N 0.146 119.831 119.800 -0.192 0.000 2.167 290 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 290 Q C 2.320 178.205 176.000 -0.191 0.000 0.970 290 Q CA 0.871 56.520 55.803 -0.256 0.000 0.855 290 Q CB -0.277 28.546 28.738 0.141 0.000 0.911 290 Q HN 0.351 nan 8.270 nan 0.000 0.438 291 L N 0.706 121.870 121.223 -0.099 0.000 2.044 291 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 291 L C 2.360 179.095 176.870 -0.226 0.000 1.075 291 L CA 1.740 56.504 54.840 -0.126 0.000 0.747 291 L CB -0.370 41.568 42.059 -0.201 0.000 0.903 291 L HN -0.034 nan 8.230 nan 0.000 0.435 292 R N -0.855 119.484 120.500 -0.269 0.000 2.081 292 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 292 R C 2.196 178.253 176.300 -0.405 0.000 1.131 292 R CA 1.635 57.540 56.100 -0.324 0.000 0.960 292 R CB -0.279 29.827 30.300 -0.323 0.000 0.856 292 R HN 0.452 nan 8.270 nan 0.000 0.436 293 S N 0.782 116.198 115.700 -0.472 0.000 2.399 293 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 293 S C 1.632 175.997 174.600 -0.393 0.000 1.022 293 S CA 1.026 58.911 58.200 -0.525 0.000 0.983 293 S CB -0.253 62.437 63.200 -0.850 0.000 0.803 293 S HN 0.297 nan 8.310 nan 0.000 0.480 294 L N 1.954 122.985 121.223 -0.320 0.000 2.017 294 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 294 L C 2.007 178.777 176.870 -0.166 0.000 1.073 294 L CA 1.799 56.518 54.840 -0.202 0.000 0.745 294 L CB -0.420 41.566 42.059 -0.122 0.000 0.894 294 L HN -0.012 nan 8.230 nan 0.000 0.432 295 K N -0.671 119.616 120.400 -0.187 0.000 2.148 295 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 295 K C 2.097 178.602 176.600 -0.159 0.000 1.050 295 K CA 1.378 57.575 56.287 -0.149 0.000 0.942 295 K CB -0.553 31.850 32.500 -0.162 0.000 0.724 295 K HN 0.305 nan 8.250 nan 0.000 0.446 296 V N 1.828 121.572 119.914 -0.283 0.000 2.270 296 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 296 V C 2.416 178.443 176.094 -0.112 0.000 1.043 296 V CA 1.428 63.510 62.300 -0.364 0.000 1.014 296 V CB -0.391 30.990 31.823 -0.736 0.000 0.645 296 V HN 0.191 nan 8.190 nan 0.000 0.447 297 L N -0.564 120.583 121.223 -0.127 0.000 2.141 297 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 297 L C 2.663 179.533 176.870 0.000 0.000 1.094 297 L CA 1.060 55.884 54.840 -0.027 0.000 0.763 297 L CB -0.617 41.396 42.059 -0.077 0.000 0.908 297 L HN 0.264 nan 8.230 nan 0.000 0.437 298 K N 0.260 120.646 120.400 -0.023 0.000 2.097 298 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 298 K C 1.971 178.598 176.600 0.044 0.000 1.049 298 K CA 1.330 57.618 56.287 0.002 0.000 0.933 298 K CB -0.128 32.367 32.500 -0.008 0.000 0.717 298 K HN 0.208 nan 8.250 nan 0.000 0.442 299 E N 1.044 121.289 120.200 0.075 0.000 2.072 299 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 299 E C 1.923 178.594 176.600 0.119 0.000 0.985 299 E CA 0.952 57.427 56.400 0.126 0.000 0.801 299 E CB -0.172 29.659 29.700 0.217 0.000 0.750 299 E HN -0.042 nan 8.360 nan 0.000 0.452 300 V N -0.039 119.959 119.914 0.141 0.000 2.282 300 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 300 V C 2.420 178.568 176.094 0.090 0.000 1.057 300 V CA 1.766 64.122 62.300 0.094 0.000 1.032 300 V CB -0.533 31.357 31.823 0.111 0.000 0.645 300 V HN 0.214 nan 8.190 nan 0.000 0.447 301 V N 0.078 120.040 119.914 0.080 0.000 2.343 301 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 301 V C 2.672 178.806 176.094 0.067 0.000 1.051 301 V CA 1.927 64.267 62.300 0.066 0.000 1.036 301 V CB -1.063 30.781 31.823 0.035 0.000 0.654 301 V HN 0.570 nan 8.190 nan 0.000 0.451 302 A N -0.503 122.356 122.820 0.064 0.000 1.933 302 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 302 A C 2.195 179.825 177.584 0.077 0.000 1.175 302 A CA 1.909 53.984 52.037 0.064 0.000 0.628 302 A CB -0.419 18.619 19.000 0.063 0.000 0.814 302 A HN 0.417 nan 8.150 nan 0.000 0.444 303 M N -0.534 119.122 119.600 0.093 0.000 2.229 303 M HA -0.049 4.431 4.480 -0.001 0.000 0.264 303 M C 2.114 178.483 176.300 0.116 0.000 1.063 303 M CA 1.022 56.389 55.300 0.112 0.000 1.114 303 M CB -1.169 31.509 32.600 0.130 0.000 1.387 303 M HN 0.242 nan 8.290 nan 0.000 0.420 304 V N 0.073 120.058 119.914 0.118 0.000 2.379 304 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 304 V C 2.361 178.511 176.094 0.094 0.000 1.044 304 V CA 1.472 63.859 62.300 0.145 0.000 1.036 304 V CB -0.581 31.351 31.823 0.182 0.000 0.664 304 V HN 0.302 nan 8.190 nan 0.000 0.453 305 K N 0.714 121.158 120.400 0.073 0.000 2.057 305 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 305 K C 2.102 178.727 176.600 0.043 0.000 1.049 305 K CA 1.979 58.296 56.287 0.050 0.000 0.931 305 K CB -0.506 32.020 32.500 0.043 0.000 0.714 305 K HN 0.698 nan 8.250 nan 0.000 0.440 306 T N -3.152 111.433 114.554 0.051 0.000 2.985 306 T HA 0.147 4.496 4.350 -0.001 0.000 0.254 306 T C 0.819 175.551 174.700 0.052 0.000 1.021 306 T CA -0.228 61.899 62.100 0.044 0.000 0.957 306 T CB 0.395 69.287 68.868 0.041 0.000 1.047 306 T HN -0.115 nan 8.240 nan 0.000 0.511 307 Q N 0.715 120.558 119.800 0.072 0.000 2.063 307 Q HA 0.333 4.673 4.340 -0.001 0.000 0.245 307 Q C -0.357 175.708 176.000 0.108 0.000 0.828 307 Q CA -0.173 55.681 55.803 0.086 0.000 1.089 307 Q CB 1.078 29.877 28.738 0.102 0.000 1.232 307 Q HN 0.554 nan 8.270 nan 0.000 0.445 308 K N 0.278 120.732 120.400 0.090 0.000 2.527 308 K HA 0.129 4.448 4.320 -0.001 0.000 0.278 308 K C 0.971 177.638 176.600 0.111 0.000 0.981 308 K CA 1.506 57.851 56.287 0.096 0.000 1.009 308 K CB 0.112 32.611 32.500 -0.002 0.000 0.895 308 K HN 0.399 nan 8.250 nan 0.000 0.493 309 G N 2.156 111.073 108.800 0.196 0.000 2.168 309 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.263 309 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.263 309 G C 0.109 175.113 174.900 0.175 0.000 0.977 309 G CA 0.815 46.047 45.100 0.220 0.000 0.659 309 G HN 0.903 nan 8.290 nan 0.000 0.533 310 T N -3.841 110.819 114.554 0.176 0.000 2.927 310 T HA 0.710 5.060 4.350 -0.001 0.000 0.286 310 T C 1.501 176.320 174.700 0.199 0.000 1.040 310 T CA -0.307 61.882 62.100 0.148 0.000 1.010 310 T CB 1.275 70.211 68.868 0.113 0.000 1.177 310 T HN -0.092 nan 8.240 nan 0.000 0.546 311 M N 0.097 119.808 119.600 0.186 0.000 2.557 311 M HA 0.103 4.582 4.480 -0.001 0.000 0.259 311 M C 2.013 178.518 176.300 0.342 0.000 1.086 311 M CA 0.909 56.377 55.300 0.279 0.000 1.096 311 M CB -1.152 31.588 32.600 0.233 0.000 1.424 311 M HN 0.674 nan 8.290 nan 0.000 0.488 312 R N 0.040 120.689 120.500 0.249 0.000 2.193 312 R HA -0.036 4.303 4.340 -0.001 0.000 0.213 312 R C 0.317 176.827 176.300 0.351 0.000 1.055 312 R CA 0.270 56.535 56.100 0.274 0.000 0.995 312 R CB -0.034 30.362 30.300 0.160 0.000 0.893 312 R HN 0.233 nan 8.270 nan 0.000 0.459 313 D N 0.812 121.383 120.400 0.285 0.000 2.316 313 D HA -0.034 4.606 4.640 -0.001 0.000 0.245 313 D C 0.994 177.370 176.300 0.127 0.000 1.171 313 D CA -0.252 53.877 54.000 0.214 0.000 0.856 313 D CB 1.218 42.163 40.800 0.242 0.000 1.090 313 D HN -0.159 nan 8.370 nan 0.000 0.476 314 L N 5.164 126.256 121.223 -0.218 0.000 2.051 314 L HA -0.219 4.121 4.340 -0.001 0.000 0.214 314 L C 1.476 178.255 176.870 -0.152 0.000 1.076 314 L CA 1.815 56.221 54.840 -0.723 0.000 0.758 314 L CB -0.648 40.837 42.059 -0.957 0.000 0.890 314 L HN 0.488 nan 8.230 nan 0.000 0.433 315 N N -1.277 117.403 118.700 -0.033 0.000 2.223 315 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 315 N C 1.611 177.347 175.510 0.377 0.000 1.016 315 N CA 1.885 54.940 53.050 0.008 0.000 0.863 315 N CB -0.348 37.961 38.487 -0.295 0.000 0.983 315 N HN 0.472 nan 8.380 nan 0.000 0.429 316 T N 0.881 115.710 114.554 0.458 0.000 2.851 316 T HA -0.023 4.326 4.350 -0.001 0.000 0.262 316 T C 1.620 176.550 174.700 0.382 0.000 1.043 316 T CA 0.223 62.661 62.100 0.563 0.000 1.140 316 T CB -0.382 68.768 68.868 0.471 0.000 0.872 316 T HN 0.147 nan 8.240 nan 0.000 0.446 317 F N 2.368 122.413 119.950 0.159 0.000 2.065 317 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 317 F C 2.375 178.219 175.800 0.074 0.000 1.112 317 F CA 1.721 59.768 58.000 0.078 0.000 1.212 317 F CB -0.859 38.158 39.000 0.027 0.000 0.975 317 F HN 0.174 nan 8.300 nan 0.000 0.476 318 G N -0.544 108.492 108.800 0.393 0.000 2.421 318 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.216 318 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.216 318 G C 1.615 176.694 174.900 0.298 0.000 1.171 318 G CA 0.771 46.099 45.100 0.380 0.000 0.775 318 G HN 0.480 nan 8.290 nan 0.000 0.543 319 F N 2.001 122.102 119.950 0.251 0.000 2.095 319 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 319 F C 2.594 178.384 175.800 -0.017 0.000 1.104 319 F CA 1.926 59.998 58.000 0.121 0.000 1.232 319 F CB -0.255 38.871 39.000 0.211 0.000 0.987 319 F HN 0.046 nan 8.300 nan 0.000 0.475 320 K N 0.269 120.417 120.400 -0.420 0.000 2.097 320 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 320 K C 2.214 178.524 176.600 -0.483 0.000 1.049 320 K CA 1.708 57.631 56.287 -0.608 0.000 0.933 320 K CB -0.331 31.970 32.500 -0.331 0.000 0.717 320 K HN 0.299 nan 8.250 nan 0.000 0.442 321 K N 1.350 121.513 120.400 -0.394 0.000 2.057 321 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 321 K C 2.089 178.495 176.600 -0.323 0.000 1.050 321 K CA 0.870 56.950 56.287 -0.346 0.000 0.935 321 K CB 0.035 32.352 32.500 -0.305 0.000 0.715 321 K HN 0.031 nan 8.250 nan 0.000 0.439 322 L N 0.352 121.388 121.223 -0.311 0.000 2.109 322 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 322 L C 2.610 179.330 176.870 -0.250 0.000 1.086 322 L CA 0.763 55.400 54.840 -0.337 0.000 0.760 322 L CB -0.396 41.465 42.059 -0.329 0.000 0.910 322 L HN 0.171 nan 8.230 nan 0.000 0.437 323 R N 1.133 121.436 120.500 -0.328 0.000 2.083 323 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 323 R C 1.993 178.192 176.300 -0.168 0.000 1.137 323 R CA 1.742 57.677 56.100 -0.275 0.000 0.951 323 R CB -0.431 29.471 30.300 -0.664 0.000 0.851 323 R HN 0.385 nan 8.270 nan 0.000 0.434 324 E N -0.248 119.805 120.200 -0.246 0.000 2.085 324 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 324 E C 2.186 178.684 176.600 -0.169 0.000 0.994 324 E CA 1.416 57.707 56.400 -0.182 0.000 0.801 324 E CB -0.137 29.443 29.700 -0.200 0.000 0.743 324 E HN 0.362 nan 8.360 nan 0.000 0.453 325 R N 0.182 120.496 120.500 -0.310 0.000 2.081 325 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 325 R C 2.221 178.492 176.300 -0.048 0.000 1.131 325 R CA 1.284 57.090 56.100 -0.490 0.000 0.960 325 R CB -0.365 29.377 30.300 -0.929 0.000 0.856 325 R HN 0.421 nan 8.270 nan 0.000 0.436 326 W N 1.107 122.293 121.300 -0.190 0.000 2.358 326 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 326 W C 1.616 178.078 176.519 -0.094 0.000 1.208 326 W CA 1.147 58.423 57.345 -0.115 0.000 1.274 326 W CB 0.021 29.422 29.460 -0.099 0.000 1.138 326 W HN -0.107 nan 8.180 nan 0.000 0.515 327 V N 1.629 121.526 119.914 -0.028 0.000 2.287 327 V HA -0.378 3.742 4.120 -0.001 0.000 0.248 327 V C 1.979 177.992 176.094 -0.134 0.000 1.053 327 V CA 2.435 64.666 62.300 -0.115 0.000 1.027 327 V CB -1.058 30.741 31.823 -0.040 0.000 0.646 327 V HN 0.158 nan 8.190 nan 0.000 0.447 328 N N -0.303 118.377 118.700 -0.032 0.000 2.142 328 N HA -0.061 4.678 4.740 -0.001 0.000 0.186 328 N C 1.714 177.211 175.510 -0.023 0.000 1.023 328 N CA 1.357 54.426 53.050 0.031 0.000 0.852 328 N CB -0.291 38.321 38.487 0.209 0.000 0.998 328 N HN 0.497 nan 8.380 nan 0.000 0.424 329 I N 0.605 121.163 120.570 -0.020 0.000 2.353 329 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 329 I C 1.841 177.747 176.117 -0.352 0.000 1.119 329 I CA 1.215 62.441 61.300 -0.124 0.000 1.417 329 I CB -0.279 37.719 38.000 -0.003 0.000 1.078 329 I HN 0.271 nan 8.210 nan 0.000 0.421 330 T N -0.900 113.257 114.554 -0.662 0.000 2.777 330 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 330 T C 1.996 176.518 174.700 -0.296 0.000 1.040 330 T CA 0.878 62.476 62.100 -0.837 0.000 1.141 330 T CB -0.680 67.429 68.868 -1.265 0.000 0.868 330 T HN 0.351 nan 8.240 nan 0.000 0.444 331 A N 1.458 124.148 122.820 -0.217 0.000 1.940 331 A HA 0.085 4.405 4.320 -0.001 0.000 0.219 331 A C 2.324 179.878 177.584 -0.051 0.000 1.176 331 A CA 1.630 53.614 52.037 -0.088 0.000 0.631 331 A CB -0.886 18.073 19.000 -0.068 0.000 0.814 331 A HN 0.471 nan 8.150 nan 0.000 0.446 332 L N -0.344 120.839 121.223 -0.066 0.000 2.044 332 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 332 L C 2.217 179.092 176.870 0.009 0.000 1.075 332 L CA 1.581 56.399 54.840 -0.036 0.000 0.747 332 L CB -0.556 41.467 42.059 -0.060 0.000 0.903 332 L HN 0.383 nan 8.230 nan 0.000 0.435 333 L N -0.500 120.738 121.223 0.025 0.000 2.191 333 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 333 L C 1.804 178.766 176.870 0.154 0.000 1.103 333 L CA 0.853 55.777 54.840 0.139 0.000 0.769 333 L CB -0.740 41.454 42.059 0.226 0.000 0.908 333 L HN 0.272 nan 8.230 nan 0.000 0.438 334 D N -0.241 120.236 120.400 0.129 0.000 2.312 334 D HA -0.136 4.503 4.640 -0.001 0.000 0.211 334 D C 2.002 178.334 176.300 0.054 0.000 0.964 334 D CA 0.753 54.816 54.000 0.104 0.000 0.877 334 D CB 0.005 40.862 40.800 0.095 0.000 0.924 334 D HN 0.410 nan 8.370 nan 0.000 0.515 335 Q N -0.287 119.537 119.800 0.040 0.000 2.482 335 Q HA 0.041 4.380 4.340 -0.001 0.000 0.209 335 Q C 0.444 176.457 176.000 0.022 0.000 0.961 335 Q CA 0.205 56.022 55.803 0.023 0.000 0.945 335 Q CB 0.353 29.098 28.738 0.011 0.000 1.012 335 Q HN 0.051 nan 8.270 nan 0.000 0.515 336 S N -1.245 114.469 115.700 0.024 0.000 2.596 336 S HA 0.236 4.706 4.470 -0.001 0.000 0.270 336 S C -1.201 173.397 174.600 -0.005 0.000 1.155 336 S CA -0.813 57.393 58.200 0.010 0.000 0.827 336 S CB 1.625 64.813 63.200 -0.020 0.000 1.130 336 S HN -0.062 nan 8.310 nan 0.000 0.467 337 D N 0.458 120.862 120.400 0.008 0.000 2.368 337 D HA 0.311 4.950 4.640 -0.001 0.000 0.218 337 D C 1.493 177.736 176.300 -0.096 0.000 1.112 337 D CA -0.088 53.913 54.000 0.001 0.000 0.834 337 D CB 0.150 40.986 40.800 0.061 0.000 0.953 337 D HN 0.483 nan 8.370 nan 0.000 0.505 338 R N -0.229 120.045 120.500 -0.376 0.000 2.090 338 R HA 0.026 4.365 4.340 -0.001 0.000 0.228 338 R C -0.314 175.318 176.300 -1.114 0.000 1.110 338 R CA 0.944 56.329 56.100 -1.191 0.000 0.973 338 R CB 0.213 29.385 30.300 -1.880 0.000 0.869 338 R HN -0.022 nan 8.270 nan 0.000 0.440 339 F N -0.431 119.371 119.950 -0.247 0.000 2.556 339 F HA 0.322 4.849 4.527 -0.001 0.000 0.314 339 F C -0.213 175.538 175.800 -0.082 0.000 1.106 339 F CA -1.054 56.858 58.000 -0.147 0.000 0.911 339 F CB 2.070 41.031 39.000 -0.065 0.000 1.190 339 F HN -0.120 nan 8.300 nan 0.000 0.448 340 S N 1.488 117.241 115.700 0.089 0.000 2.607 340 S HA 0.870 5.340 4.470 -0.001 0.000 0.303 340 S C -1.262 173.365 174.600 0.045 0.000 1.086 340 S CA -0.693 57.480 58.200 -0.046 0.000 0.995 340 S CB 1.846 64.976 63.200 -0.116 0.000 1.084 340 S HN 0.577 nan 8.310 nan 0.000 0.507 341 Y N -0.987 119.379 120.300 0.109 0.000 2.630 341 Y HA 0.607 5.157 4.550 -0.001 0.000 0.337 341 Y C 0.107 176.169 175.900 0.270 0.000 1.051 341 Y CA -1.516 56.698 58.100 0.190 0.000 1.121 341 Y CB 0.477 39.045 38.460 0.179 0.000 1.299 341 Y HN 0.756 nan 8.280 nan 0.000 0.498 342 Q N 0.911 121.062 119.800 0.585 0.000 2.386 342 Q HA -0.003 4.336 4.340 -0.001 0.000 0.282 342 Q C -0.793 175.471 176.000 0.440 0.000 1.050 342 Q CA -0.011 56.073 55.803 0.468 0.000 0.918 342 Q CB 1.076 30.086 28.738 0.453 0.000 1.266 342 Q HN 0.939 nan 8.270 nan 0.000 0.423 343 E N 3.020 123.390 120.200 0.284 0.000 2.152 343 E HA 0.380 4.730 4.350 -0.001 0.000 0.285 343 E C -1.041 175.698 176.600 0.230 0.000 1.043 343 E CA -0.295 56.251 56.400 0.243 0.000 0.839 343 E CB 0.500 30.294 29.700 0.156 0.000 1.069 343 E HN 0.543 nan 8.360 nan 0.000 0.399 344 L N 5.475 126.856 121.223 0.262 0.000 2.354 344 L HA 0.512 4.851 4.340 -0.001 0.000 0.269 344 L C -2.189 174.789 176.870 0.180 0.000 1.005 344 L CA -2.675 52.279 54.840 0.189 0.000 0.819 344 L CB 1.766 43.918 42.059 0.156 0.000 1.311 344 L HN 0.510 nan 8.230 nan 0.000 0.423 345 P HA 0.033 nan 4.420 nan 0.000 0.263 345 P C -0.145 177.242 177.300 0.145 0.000 1.195 345 P CA -0.215 62.964 63.100 0.131 0.000 0.762 345 P CB 0.543 32.310 31.700 0.112 0.000 0.799 346 Q N 0.785 120.674 119.800 0.148 0.000 2.311 346 Q HA 0.019 4.358 4.340 -0.001 0.000 0.203 346 Q C 0.382 176.465 176.000 0.137 0.000 0.954 346 Q CA 1.136 57.035 55.803 0.159 0.000 0.885 346 Q CB 0.171 29.001 28.738 0.153 0.000 0.963 346 Q HN 0.407 nan 8.270 nan 0.000 0.471 347 S N 0.122 115.893 115.700 0.119 0.000 2.689 347 S HA 0.325 4.794 4.470 -0.001 0.000 0.274 347 S C -1.575 173.091 174.600 0.109 0.000 1.176 347 S CA -0.534 57.731 58.200 0.108 0.000 1.014 347 S CB 0.828 64.088 63.200 0.100 0.000 1.071 347 S HN 0.073 nan 8.310 nan 0.000 0.478 348 E N 2.378 122.641 120.200 0.106 0.000 2.343 348 E HA 0.263 4.613 4.350 -0.001 0.000 0.270 348 E C -1.681 175.000 176.600 0.135 0.000 0.895 348 E CA -0.897 55.578 56.400 0.126 0.000 0.767 348 E CB 1.868 31.636 29.700 0.113 0.000 1.248 348 E HN 0.628 nan 8.360 nan 0.000 0.440 349 Y N 1.241 121.576 120.300 0.058 0.000 2.442 349 Y HA 0.134 4.683 4.550 -0.001 0.000 0.330 349 Y C -0.520 175.412 175.900 0.052 0.000 1.129 349 Y CA -0.306 57.826 58.100 0.053 0.000 1.365 349 Y CB 0.660 39.152 38.460 0.053 0.000 1.233 349 Y HN 0.489 nan 8.280 nan 0.000 0.529 350 C N 8.071 127.038 119.300 -0.556 0.000 2.298 350 C HA 0.350 4.809 4.460 -0.001 0.000 0.323 350 C C 0.802 175.471 174.990 -0.534 0.000 1.284 350 C CA -0.916 57.889 59.018 -0.354 0.000 1.577 350 C CB -0.341 27.309 27.740 -0.149 0.000 2.249 350 C HN 0.991 nan 8.230 nan 0.000 0.497 351 N N 2.333 120.921 118.700 -0.187 0.000 2.459 351 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 351 N C 0.944 176.396 175.510 -0.096 0.000 1.046 351 N CA 0.999 54.022 53.050 -0.044 0.000 0.904 351 N CB -0.244 38.295 38.487 0.086 0.000 0.964 351 N HN 0.921 nan 8.380 nan 0.000 0.444 352 Y N 0.095 120.218 120.300 -0.295 0.000 2.177 352 Y HA 0.034 4.584 4.550 -0.001 0.000 0.291 352 Y C 1.537 177.222 175.900 -0.358 0.000 1.117 352 Y CA 1.191 59.065 58.100 -0.376 0.000 1.114 352 Y CB -0.413 37.696 38.460 -0.585 0.000 1.017 352 Y HN -0.169 nan 8.280 nan 0.000 0.505 353 F N 0.659 120.480 119.950 -0.214 0.000 2.407 353 F HA 0.098 4.625 4.527 -0.001 0.000 0.299 353 F C 0.925 176.553 175.800 -0.285 0.000 1.097 353 F CA 1.209 59.040 58.000 -0.283 0.000 1.422 353 F CB -0.355 38.515 39.000 -0.216 0.000 1.067 353 F HN -0.037 nan 8.300 nan 0.000 0.539 354 R N 0.699 121.074 120.500 -0.207 0.000 3.423 354 R HA -0.207 4.133 4.340 -0.001 0.000 0.271 354 R C -0.254 175.954 176.300 -0.153 0.000 1.093 354 R CA 0.716 56.695 56.100 -0.202 0.000 0.730 354 R CB -2.086 28.200 30.300 -0.024 0.000 1.190 354 R HN 0.531 nan 8.270 nan 0.000 0.437 355 R N -2.083 118.189 120.500 -0.381 0.000 2.752 355 R HA 0.420 4.760 4.340 -0.001 0.000 0.277 355 R C -0.820 175.387 176.300 -0.156 0.000 1.024 355 R CA -1.271 54.766 56.100 -0.106 0.000 0.866 355 R CB 0.538 30.826 30.300 -0.021 0.000 1.278 355 R HN -0.119 nan 8.270 nan 0.000 0.473 356 M N 1.837 121.461 119.600 0.040 0.000 2.243 356 M HA 0.330 4.810 4.480 -0.001 0.000 0.341 356 M C -0.054 176.240 176.300 -0.010 0.000 1.130 356 M CA 0.251 55.583 55.300 0.054 0.000 1.162 356 M CB 0.342 33.005 32.600 0.105 0.000 1.497 356 M HN 0.710 nan 8.290 nan 0.000 0.456 357 R N 2.026 122.521 120.500 -0.009 0.000 2.740 357 R HA 0.804 5.143 4.340 -0.001 0.000 0.273 357 R C -3.066 173.275 176.300 0.069 0.000 0.998 357 R CA -1.571 54.516 56.100 -0.022 0.000 0.900 357 R CB 1.319 31.483 30.300 -0.227 0.000 1.223 357 R HN 0.321 nan 8.270 nan 0.000 0.466 358 P HA 0.357 nan 4.420 nan 0.000 0.280 358 P C -2.618 174.812 177.300 0.217 0.000 1.272 358 P CA -2.024 61.189 63.100 0.188 0.000 0.819 358 P CB 0.563 32.386 31.700 0.206 0.000 1.122 359 P HA 0.105 nan 4.420 nan 0.000 0.274 359 P C -0.285 176.995 177.300 -0.033 0.000 1.231 359 P CA 0.016 63.137 63.100 0.035 0.000 0.790 359 P CB 0.254 31.909 31.700 -0.075 0.000 0.951 360 S N -0.170 115.462 115.700 -0.114 0.000 2.606 360 S HA 0.309 4.778 4.470 -0.001 0.000 0.156 360 S C -2.622 171.875 174.600 -0.172 0.000 1.308 360 S CA -1.201 56.929 58.200 -0.116 0.000 1.228 360 S CB 0.111 63.397 63.200 0.144 0.000 1.568 360 S HN 0.260 nan 8.310 nan 0.000 0.397 361 P HA 0.171 nan 4.420 nan 0.000 0.272 361 P C 0.889 178.066 177.300 -0.206 0.000 1.230 361 P CA -0.119 62.791 63.100 -0.317 0.000 0.788 361 P CB 1.286 32.637 31.700 -0.582 0.000 0.949 362 S N 0.919 116.484 115.700 -0.225 0.000 2.423 362 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 362 S C 0.041 174.195 174.600 -0.744 0.000 1.014 362 S CA 0.913 58.816 58.200 -0.496 0.000 0.965 362 S CB -0.573 62.082 63.200 -0.908 0.000 0.785 362 S HN 0.437 nan 8.310 nan 0.000 0.495 363 Y N -0.500 119.740 120.300 -0.100 0.000 2.581 363 Y HA 0.687 5.236 4.550 -0.001 0.000 0.345 363 Y C -0.125 175.845 175.900 0.116 0.000 1.036 363 Y CA -1.228 56.874 58.100 0.002 0.000 1.042 363 Y CB 1.514 39.945 38.460 -0.047 0.000 1.289 363 Y HN 0.013 nan 8.280 nan 0.000 0.471 364 A N 2.186 125.253 122.820 0.413 0.000 2.249 364 A HA 0.313 4.633 4.320 -0.001 0.000 0.314 364 A C -1.362 176.464 177.584 0.403 0.000 1.290 364 A CA -0.522 51.806 52.037 0.483 0.000 0.893 364 A CB 0.212 19.440 19.000 0.381 0.000 1.165 364 A HN 0.863 nan 8.150 nan 0.000 0.530 365 W N 5.482 126.899 121.300 0.196 0.000 2.317 365 W HA 0.507 5.167 4.660 -0.001 0.000 0.327 365 W C -1.747 174.886 176.519 0.190 0.000 1.036 365 W CA -0.429 56.969 57.345 0.089 0.000 1.419 365 W CB 1.037 30.512 29.460 0.025 0.000 1.253 365 W HN 0.414 nan 8.180 nan 0.000 0.392 366 V N 6.600 126.464 119.914 -0.084 0.000 2.483 366 V HA 0.303 4.423 4.120 -0.001 0.000 0.295 366 V C -0.017 175.880 176.094 -0.328 0.000 1.035 366 V CA -0.806 61.420 62.300 -0.123 0.000 0.896 366 V CB 1.794 33.541 31.823 -0.125 0.000 0.986 366 V HN 0.359 nan 8.190 nan 0.000 0.447 367 K N 2.881 123.113 120.400 -0.280 0.000 2.206 367 K HA 0.451 4.771 4.320 -0.001 0.000 0.264 367 K C -0.998 175.506 176.600 -0.160 0.000 0.967 367 K CA -0.520 55.452 56.287 -0.525 0.000 0.844 367 K CB 1.203 33.291 32.500 -0.687 0.000 1.099 367 K HN 0.754 nan 8.250 nan 0.000 0.441 368 c N 4.396 122.912 118.600 -0.139 0.000 2.540 368 c HA 0.129 4.698 4.570 -0.001 0.000 0.377 368 c C 1.342 175.355 174.090 -0.130 0.000 1.274 368 c CA -0.492 55.825 56.329 -0.019 0.000 1.718 368 c CB -0.437 42.096 42.510 0.039 0.000 2.391 368 c HN 0.833 nan 8.230 nan 0.000 0.565 369 E N 1.481 121.577 120.200 -0.173 0.000 2.442 369 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 369 E C 0.136 176.795 176.600 0.099 0.000 1.030 369 E CA 0.469 56.827 56.400 -0.070 0.000 0.869 369 E CB 0.228 29.887 29.700 -0.069 0.000 0.857 369 E HN 0.680 nan 8.360 nan 0.000 0.505 370 W N 1.431 122.639 121.300 -0.153 0.000 2.316 370 W HA 0.149 4.808 4.660 -0.001 0.000 0.311 370 W C 1.619 178.086 176.519 -0.087 0.000 1.217 370 W CA -1.247 56.022 57.345 -0.127 0.000 1.199 370 W CB 0.784 30.152 29.460 -0.153 0.000 1.202 370 W HN 0.003 nan 8.180 nan 0.000 0.528 371 E N 1.717 121.999 120.200 0.137 0.000 2.118 371 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 371 E C 1.429 178.077 176.600 0.080 0.000 0.992 371 E CA 1.945 58.385 56.400 0.068 0.000 0.804 371 E CB 0.237 29.950 29.700 0.021 0.000 0.741 371 E HN 0.449 nan 8.360 nan 0.000 0.458 372 E N 0.283 120.546 120.200 0.105 0.000 2.209 372 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 372 E C 0.683 177.359 176.600 0.127 0.000 0.993 372 E CA 1.384 57.846 56.400 0.105 0.000 0.819 372 E CB -0.040 29.732 29.700 0.120 0.000 0.745 372 E HN 0.288 nan 8.360 nan 0.000 0.477 373 D N -0.513 119.978 120.400 0.151 0.000 2.388 373 D HA 0.025 4.664 4.640 -0.001 0.000 0.221 373 D C 1.098 177.442 176.300 0.073 0.000 1.133 373 D CA -0.006 54.052 54.000 0.097 0.000 0.831 373 D CB 0.149 40.975 40.800 0.044 0.000 0.962 373 D HN 0.091 nan 8.370 nan 0.000 0.502 374 K N 0.800 121.238 120.400 0.065 0.000 2.144 374 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 374 K C 0.553 177.189 176.600 0.060 0.000 1.047 374 K CA 1.111 57.427 56.287 0.048 0.000 0.927 374 K CB 0.179 32.706 32.500 0.045 0.000 0.716 374 K HN -0.082 nan 8.250 nan 0.000 0.454 375 D N 0.475 120.922 120.400 0.079 0.000 2.517 375 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 375 D C 0.542 176.923 176.300 0.135 0.000 1.158 375 D CA -0.160 53.904 54.000 0.107 0.000 0.992 375 D CB 0.094 40.958 40.800 0.105 0.000 1.058 375 D HN 0.211 nan 8.370 nan 0.000 0.516 376 c N 3.470 122.153 118.600 0.138 0.000 2.425 376 c HA -0.169 4.400 4.570 -0.001 0.000 0.277 376 c C 2.177 176.427 174.090 0.267 0.000 1.280 376 c CA 0.439 56.884 56.329 0.193 0.000 1.744 376 c CB -1.290 41.286 42.510 0.110 0.000 1.989 376 c HN 0.778 nan 8.230 nan 0.000 0.491 377 Y N 1.401 121.766 120.300 0.109 0.000 2.145 377 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 377 Y C 2.544 178.521 175.900 0.129 0.000 1.145 377 Y CA 2.526 60.689 58.100 0.106 0.000 1.148 377 Y CB -0.651 37.850 38.460 0.069 0.000 0.981 377 Y HN 0.356 nan 8.280 nan 0.000 0.507 378 Q N -0.116 119.775 119.800 0.151 0.000 2.167 378 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 378 Q C 2.060 178.058 176.000 -0.004 0.000 0.970 378 Q CA 2.357 58.184 55.803 0.040 0.000 0.855 378 Q CB -0.620 28.180 28.738 0.103 0.000 0.911 378 Q HN 0.488 nan 8.270 nan 0.000 0.438 379 T N -0.034 114.552 114.554 0.053 0.000 2.720 379 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 379 T C 1.209 175.837 174.700 -0.119 0.000 1.037 379 T CA 1.501 63.600 62.100 -0.002 0.000 1.144 379 T CB -0.409 68.493 68.868 0.058 0.000 0.864 379 T HN 0.257 nan 8.240 nan 0.000 0.444 380 F N 1.363 121.228 119.950 -0.142 0.000 2.259 380 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 380 F C 2.772 178.423 175.800 -0.248 0.000 1.088 380 F CA 0.694 58.574 58.000 -0.200 0.000 1.358 380 F CB -0.277 38.592 39.000 -0.219 0.000 1.040 380 F HN 0.023 nan 8.300 nan 0.000 0.505 381 Q N 0.168 119.864 119.800 -0.173 0.000 2.119 381 Q HA -0.152 4.188 4.340 -0.001 0.000 0.201 381 Q C 1.823 177.725 176.000 -0.162 0.000 0.972 381 Q CA 1.059 56.734 55.803 -0.213 0.000 0.847 381 Q CB -0.666 27.920 28.738 -0.253 0.000 0.903 381 Q HN 0.400 nan 8.270 nan 0.000 0.433 382 N N 0.118 118.738 118.700 -0.135 0.000 2.223 382 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 382 N C 1.589 177.008 175.510 -0.153 0.000 1.016 382 N CA 1.321 54.302 53.050 -0.116 0.000 0.863 382 N CB -0.402 38.038 38.487 -0.079 0.000 0.983 382 N HN 0.321 nan 8.380 nan 0.000 0.429 383 G N -0.083 108.596 108.800 -0.202 0.000 3.088 383 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.212 383 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.212 383 G C 0.065 174.757 174.900 -0.346 0.000 1.173 383 G CA -0.241 44.721 45.100 -0.231 0.000 0.779 383 G HN 0.039 nan 8.290 nan 0.000 0.540 384 R N -1.285 118.988 120.500 -0.379 0.000 3.644 384 R HA -0.134 4.206 4.340 -0.001 0.000 0.308 384 R C -0.410 175.622 176.300 -0.448 0.000 1.161 384 R CA 0.496 56.250 56.100 -0.576 0.000 0.819 384 R CB -2.973 26.554 30.300 -1.289 0.000 1.363 384 R HN 0.494 nan 8.270 nan 0.000 0.479 385 I N 0.870 121.329 120.570 -0.185 0.000 2.447 385 I HA 0.229 4.398 4.170 -0.001 0.000 0.287 385 I C 0.237 176.352 176.117 -0.003 0.000 1.023 385 I CA -0.942 60.357 61.300 -0.003 0.000 1.083 385 I CB 2.038 40.141 38.000 0.172 0.000 1.245 385 I HN -0.093 nan 8.210 nan 0.000 0.434 386 N N 4.506 123.213 118.700 0.011 0.000 2.455 386 N HA 0.501 5.240 4.740 -0.001 0.000 0.280 386 N C -0.440 175.109 175.510 0.065 0.000 1.055 386 N CA -0.056 53.002 53.050 0.013 0.000 0.961 386 N CB 1.022 39.542 38.487 0.055 0.000 1.121 386 N HN 0.735 nan 8.380 nan 0.000 0.476 387 T N -0.036 114.568 114.554 0.083 0.000 2.742 387 T HA 0.409 4.758 4.350 -0.001 0.000 0.282 387 T C -0.577 174.286 174.700 0.272 0.000 1.025 387 T CA -0.914 61.255 62.100 0.116 0.000 1.020 387 T CB 0.880 69.720 68.868 -0.047 0.000 1.317 387 T HN 0.396 nan 8.240 nan 0.000 0.538 388 Q N 1.631 121.572 119.800 0.235 0.000 2.303 388 Q HA 0.318 4.658 4.340 -0.001 0.000 0.257 388 Q C -0.498 175.704 176.000 0.336 0.000 0.941 388 Q CA -0.799 55.177 55.803 0.288 0.000 0.931 388 Q CB 1.221 30.161 28.738 0.337 0.000 1.215 388 Q HN 0.548 nan 8.270 nan 0.000 0.437 389 N N 1.244 120.083 118.700 0.232 0.000 2.454 389 N HA -0.018 4.722 4.740 -0.001 0.000 0.260 389 N C 0.937 176.647 175.510 0.333 0.000 1.218 389 N CA 0.374 53.529 53.050 0.175 0.000 0.904 389 N CB 1.272 39.641 38.487 -0.198 0.000 1.065 389 N HN 0.803 nan 8.380 nan 0.000 0.462 390 G N 2.486 111.463 108.800 0.295 0.000 2.448 390 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.219 390 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.219 390 G C 1.511 176.658 174.900 0.412 0.000 1.127 390 G CA 0.612 45.968 45.100 0.427 0.000 0.766 390 G HN 0.496 nan 8.290 nan 0.000 0.552 391 V N 1.532 121.578 119.914 0.220 0.000 2.392 391 V HA -0.131 3.989 4.120 -0.001 0.000 0.249 391 V C 3.086 179.215 176.094 0.059 0.000 1.059 391 V CA 1.961 64.332 62.300 0.119 0.000 1.051 391 V CB -0.965 30.889 31.823 0.050 0.000 0.658 391 V HN 0.435 nan 8.190 nan 0.000 0.455 392 G N -1.008 107.806 108.800 0.023 0.000 2.448 392 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 392 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 392 G C 1.234 175.921 174.900 -0.354 0.000 1.127 392 G CA 0.463 45.450 45.100 -0.187 0.000 0.766 392 G HN 0.537 nan 8.290 nan 0.000 0.552 393 F N 0.309 120.125 119.950 -0.223 0.000 2.797 393 F HA 0.260 4.787 4.527 -0.001 0.000 0.302 393 F C 1.147 176.585 175.800 -0.603 0.000 1.130 393 F CA 0.318 58.042 58.000 -0.459 0.000 1.387 393 F CB 0.150 38.959 39.000 -0.318 0.000 1.107 393 F HN 0.185 nan 8.300 nan 0.000 0.577 394 E N -0.678 119.428 120.200 -0.158 0.000 2.596 394 E HA -0.172 4.177 4.350 -0.001 0.000 0.272 394 E C 0.106 176.714 176.600 0.013 0.000 1.039 394 E CA 0.208 56.560 56.400 -0.080 0.000 0.804 394 E CB -1.595 28.043 29.700 -0.103 0.000 1.373 394 E HN 0.338 nan 8.360 nan 0.000 0.404 395 A N 0.874 123.759 122.820 0.108 0.000 2.269 395 A HA 0.739 5.058 4.320 -0.001 0.000 0.327 395 A C 0.698 178.384 177.584 0.171 0.000 1.112 395 A CA 0.111 52.224 52.037 0.126 0.000 0.865 395 A CB 1.011 20.126 19.000 0.192 0.000 1.227 395 A HN 0.332 nan 8.150 nan 0.000 0.498 396 S N -0.162 115.680 115.700 0.237 0.000 2.617 396 S HA 0.194 4.664 4.470 -0.001 0.000 0.259 396 S C 1.249 175.972 174.600 0.205 0.000 1.301 396 S CA 0.256 58.584 58.200 0.213 0.000 0.984 396 S CB 0.482 63.812 63.200 0.217 0.000 0.954 396 S HN 1.684 nan 8.310 nan 0.000 0.572 397 S N 0.177 115.955 115.700 0.130 0.000 2.507 397 S HA -0.067 4.403 4.470 -0.001 0.000 0.235 397 S C 1.418 176.061 174.600 0.072 0.000 0.988 397 S CA 0.308 58.571 58.200 0.105 0.000 0.944 397 S CB -0.570 62.681 63.200 0.084 0.000 0.762 397 S HN 0.734 nan 8.310 nan 0.000 0.526 398 R N -0.362 120.151 120.500 0.021 0.000 2.323 398 R HA 0.190 4.530 4.340 -0.001 0.000 0.198 398 R C -0.539 175.536 176.300 -0.375 0.000 0.988 398 R CA 0.357 56.366 56.100 -0.152 0.000 1.041 398 R CB -0.127 30.024 30.300 -0.249 0.000 0.926 398 R HN 0.495 nan 8.270 nan 0.000 0.476 399 Y N -0.920 119.247 120.300 -0.223 0.000 2.446 399 Y HA 0.466 5.016 4.550 -0.001 0.000 0.338 399 Y C 0.005 175.643 175.900 -0.436 0.000 1.055 399 Y CA -0.909 56.866 58.100 -0.542 0.000 1.101 399 Y CB 2.014 39.869 38.460 -1.009 0.000 1.221 399 Y HN -0.355 nan 8.280 nan 0.000 0.460 400 V N 3.323 122.995 119.914 -0.404 0.000 2.925 400 V HA 0.513 4.632 4.120 -0.001 0.000 0.311 400 V C -1.118 174.851 176.094 -0.209 0.000 1.104 400 V CA -1.047 61.095 62.300 -0.264 0.000 0.954 400 V CB 2.459 34.013 31.823 -0.449 0.000 1.022 400 V HN 0.749 nan 8.190 nan 0.000 0.427 401 R N 4.236 124.745 120.500 0.016 0.000 2.338 401 R HA 0.689 5.028 4.340 -0.001 0.000 0.317 401 R C -1.599 174.734 176.300 0.055 0.000 0.968 401 R CA -0.560 55.601 56.100 0.102 0.000 0.849 401 R CB 1.098 31.382 30.300 -0.026 0.000 1.128 401 R HN 0.651 nan 8.270 nan 0.000 0.448 402 L N 2.748 124.039 121.223 0.113 0.000 2.313 402 L HA 0.331 4.671 4.340 -0.001 0.000 0.283 402 L C 0.199 177.258 176.870 0.315 0.000 1.013 402 L CA -0.698 54.226 54.840 0.139 0.000 0.816 402 L CB 1.854 43.958 42.059 0.074 0.000 1.236 402 L HN 0.564 nan 8.230 nan 0.000 0.419 403 S N 3.189 119.083 115.700 0.323 0.000 2.505 403 S HA 0.368 4.837 4.470 -0.001 0.000 0.276 403 S C 0.681 175.396 174.600 0.192 0.000 1.274 403 S CA -0.497 57.908 58.200 0.341 0.000 1.053 403 S CB 0.393 63.785 63.200 0.319 0.000 0.919 403 S HN 0.593 nan 8.310 nan 0.000 0.490 404 L N 5.789 127.044 121.223 0.055 0.000 2.769 404 L HA 0.319 4.658 4.340 -0.001 0.000 0.240 404 L C 1.020 177.804 176.870 -0.144 0.000 1.163 404 L CA 0.085 54.940 54.840 0.025 0.000 0.962 404 L CB -0.185 41.873 42.059 -0.003 0.000 1.258 404 L HN 0.764 nan 8.230 nan 0.000 0.513 405 I N -4.384 116.115 120.570 -0.120 0.000 3.974 405 I HA 0.236 4.406 4.170 -0.001 0.000 0.334 405 I C 0.791 177.004 176.117 0.160 0.000 1.437 405 I CA -0.335 60.864 61.300 -0.168 0.000 1.113 405 I CB 0.027 37.949 38.000 -0.131 0.000 1.063 405 I HN 0.014 nan 8.210 nan 0.000 0.400 406 K N 1.622 122.117 120.400 0.158 0.000 2.868 406 K HA 0.354 4.674 4.320 -0.001 0.000 0.304 406 K C 0.677 177.405 176.600 0.212 0.000 1.007 406 K CA -0.034 56.375 56.287 0.204 0.000 1.123 406 K CB 0.179 32.794 32.500 0.191 0.000 1.408 406 K HN 0.248 nan 8.250 nan 0.000 0.522 407 T N -1.472 113.200 114.554 0.196 0.000 2.766 407 T HA -0.039 4.310 4.350 -0.001 0.000 0.295 407 T C 1.181 176.000 174.700 0.198 0.000 1.024 407 T CA -0.376 61.833 62.100 0.183 0.000 1.018 407 T CB 1.094 70.058 68.868 0.160 0.000 1.002 407 T HN 0.499 nan 8.240 nan 0.000 0.532 408 Q N 0.453 120.356 119.800 0.171 0.000 2.096 408 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 408 Q C 1.678 177.812 176.000 0.224 0.000 0.982 408 Q CA 2.209 58.126 55.803 0.191 0.000 0.850 408 Q CB -0.687 28.129 28.738 0.130 0.000 0.901 408 Q HN 0.783 nan 8.270 nan 0.000 0.422 409 D N 0.405 120.925 120.400 0.201 0.000 2.123 409 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 409 D C 1.322 177.749 176.300 0.212 0.000 0.992 409 D CA 1.463 55.600 54.000 0.229 0.000 0.833 409 D CB -0.267 40.702 40.800 0.282 0.000 0.954 409 D HN 0.432 nan 8.370 nan 0.000 0.455 410 D N -0.386 120.143 120.400 0.216 0.000 2.144 410 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 410 D C 1.922 178.348 176.300 0.210 0.000 0.978 410 D CA 0.383 54.504 54.000 0.202 0.000 0.833 410 D CB -0.270 40.653 40.800 0.206 0.000 0.961 410 D HN 0.179 nan 8.370 nan 0.000 0.470 411 F N 2.306 122.313 119.950 0.096 0.000 2.146 411 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 411 F C 1.767 177.610 175.800 0.071 0.000 1.096 411 F CA 1.225 59.269 58.000 0.075 0.000 1.275 411 F CB -0.055 38.977 39.000 0.053 0.000 1.008 411 F HN -0.222 nan 8.300 nan 0.000 0.480 412 D N -0.003 120.430 120.400 0.055 0.000 2.117 412 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 412 D C 2.208 178.461 176.300 -0.078 0.000 0.987 412 D CA 1.438 55.411 54.000 -0.045 0.000 0.829 412 D CB -0.550 40.288 40.800 0.064 0.000 0.961 412 D HN 0.458 nan 8.370 nan 0.000 0.460 413 Q N -0.114 119.673 119.800 -0.022 0.000 2.124 413 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 413 Q C 2.234 178.244 176.000 0.017 0.000 0.977 413 Q CA 0.634 56.414 55.803 -0.038 0.000 0.850 413 Q CB -0.121 28.646 28.738 0.047 0.000 0.901 413 Q HN 0.215 nan 8.270 nan 0.000 0.429 414 L N -0.057 121.168 121.223 0.004 0.000 2.017 414 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 414 L C 2.054 178.871 176.870 -0.088 0.000 1.073 414 L CA 1.748 56.597 54.840 0.014 0.000 0.745 414 L CB -0.366 41.680 42.059 -0.021 0.000 0.894 414 L HN 0.186 nan 8.230 nan 0.000 0.432 415 M N -1.369 118.064 119.600 -0.279 0.000 2.117 415 M HA -0.226 4.253 4.480 -0.001 0.000 0.262 415 M C 2.413 178.622 176.300 -0.151 0.000 1.065 415 M CA 1.757 56.886 55.300 -0.284 0.000 1.114 415 M CB -1.431 30.907 32.600 -0.437 0.000 1.361 415 M HN 0.445 nan 8.290 nan 0.000 0.408 416 Y N 0.257 120.406 120.300 -0.250 0.000 2.097 416 Y HA -0.299 4.251 4.550 -0.001 0.000 0.282 416 Y C 2.192 177.942 175.900 -0.250 0.000 1.152 416 Y CA 1.972 59.902 58.100 -0.283 0.000 1.136 416 Y CB -0.704 37.507 38.460 -0.415 0.000 0.975 416 Y HN 0.156 nan 8.280 nan 0.000 0.498 417 Y N -1.492 118.827 120.300 0.031 0.000 2.314 417 Y HA -0.190 4.360 4.550 -0.001 0.000 0.293 417 Y C 2.233 178.042 175.900 -0.151 0.000 1.129 417 Y CA 0.512 58.577 58.100 -0.058 0.000 1.201 417 Y CB -0.226 38.242 38.460 0.013 0.000 0.999 417 Y HN 0.214 nan 8.280 nan 0.000 0.541 418 L N 0.584 121.802 121.223 -0.008 0.000 2.093 418 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 418 L C 2.226 179.037 176.870 -0.097 0.000 1.085 418 L CA 1.644 56.429 54.840 -0.091 0.000 0.755 418 L CB -0.623 41.380 42.059 -0.094 0.000 0.904 418 L HN -0.025 nan 8.230 nan 0.000 0.435 419 K N -0.016 120.302 120.400 -0.137 0.000 2.059 419 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 419 K C 1.724 178.252 176.600 -0.121 0.000 1.050 419 K CA 2.031 58.232 56.287 -0.143 0.000 0.927 419 K CB -0.502 31.865 32.500 -0.222 0.000 0.714 419 K HN 0.457 nan 8.250 nan 0.000 0.447 420 D N 0.026 120.337 120.400 -0.148 0.000 2.178 420 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 420 D C 1.962 178.227 176.300 -0.059 0.000 0.974 420 D CA 0.986 54.924 54.000 -0.104 0.000 0.841 420 D CB -0.118 40.618 40.800 -0.108 0.000 0.953 420 D HN 0.254 nan 8.370 nan 0.000 0.478 421 M N 0.059 119.627 119.600 -0.053 0.000 2.200 421 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 421 M C 2.238 178.543 176.300 0.009 0.000 1.066 421 M CA 0.644 55.928 55.300 -0.027 0.000 1.127 421 M CB 0.138 32.710 32.600 -0.047 0.000 1.379 421 M HN -0.144 nan 8.290 nan 0.000 0.420 422 V N 0.458 120.405 119.914 0.056 0.000 2.427 422 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 422 V C 2.080 178.162 176.094 -0.020 0.000 1.051 422 V CA 1.415 63.739 62.300 0.039 0.000 1.048 422 V CB -0.604 31.258 31.823 0.064 0.000 0.666 422 V HN 0.375 nan 8.190 nan 0.000 0.456 423 K N 0.601 120.992 120.400 -0.017 0.000 2.487 423 K HA 0.252 4.572 4.320 -0.001 0.000 0.192 423 K C 0.872 177.484 176.600 0.020 0.000 1.027 423 K CA 0.473 56.757 56.287 -0.005 0.000 1.054 423 K CB -0.280 32.207 32.500 -0.022 0.000 0.824 423 K HN 0.449 nan 8.250 nan 0.000 0.510 424 A N 1.959 124.794 122.820 0.024 0.000 2.406 424 A HA 0.341 4.660 4.320 -0.001 0.000 0.243 424 A C 0.383 178.106 177.584 0.231 0.000 1.082 424 A CA 0.384 52.472 52.037 0.087 0.000 0.786 424 A CB 0.394 19.428 19.000 0.057 0.000 1.029 424 A HN 0.139 nan 8.150 nan 0.000 0.495 425 K N 0.000 120.510 120.400 0.183 0.000 2.780 425 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 425 K CA 0.000 56.347 56.287 0.100 0.000 0.838 425 K CB 0.000 32.512 32.500 0.020 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543