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 2gyi_1_B DATA FIRST_RESID 2 DATA SEQUENCE YQPTPEDRFT FGLWTVGWQG RDPFGDATRP ALDPVETVQR LAELGAHGVT DATA SEQUENCE FHDDDLIPFG SSDTERESHI KRFRQALDAT GMTVPMATTN LFTHPVFKDG DATA SEQUENCE GFTANDRDVR RYALRKTIRN IDLAVELGAK TYVAWGGREG AESGAAKDVR DATA SEQUENCE VALDRMKEAF DLLGEYVTSQ GYDTRFAIEP KPNEPRGDIL LPTVGHALAF DATA SEQUENCE IERLERPELY GVNPEVGHEQ MAGLNFPHGI AQALWAGKLF HIDLNGQSGI DATA SEQUENCE KYDQDLRFGA GDLRAAFWLV DLLESAGYEG PRHFDFKPPR TEDIDGVWAS DATA SEQUENCE AAGCMRNYLI LKERAAAFRA DPEVQEALRA SRLDELAQPT AADGVQELLA DATA SEQUENCE DRTAFEDFDV DAAAARGMAF ERLDQLAMDH LLGAR 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.962 175.900 0.103 0.000 1.272 2 Y CA 0.000 58.159 58.100 0.098 0.000 1.940 2 Y CB 0.000 38.509 38.460 0.081 0.000 1.050 3 Q N 4.040 123.952 119.800 0.187 0.000 2.322 3 Q HA 0.379 4.716 4.340 -0.004 0.000 0.256 3 Q C -2.553 173.563 176.000 0.194 0.000 0.960 3 Q CA -2.566 53.328 55.803 0.152 0.000 0.934 3 Q CB 1.074 29.868 28.738 0.094 0.000 1.200 3 Q HN 0.117 nan 8.270 nan 0.000 0.435 4 P HA 0.035 nan 4.420 nan 0.000 0.264 4 P C -0.596 176.844 177.300 0.233 0.000 1.193 4 P CA 0.071 63.363 63.100 0.321 0.000 0.763 4 P CB 0.502 32.396 31.700 0.323 0.000 0.810 5 T N -0.344 114.337 114.554 0.211 0.000 2.932 5 T HA 0.449 4.796 4.350 -0.004 0.000 0.289 5 T C -1.783 173.005 174.700 0.147 0.000 1.039 5 T CA -2.235 59.950 62.100 0.141 0.000 1.024 5 T CB 1.711 70.631 68.868 0.087 0.000 1.090 5 T HN 0.118 nan 8.240 nan 0.000 0.496 6 P HA -0.087 nan 4.420 nan 0.000 0.220 6 P C 0.894 178.277 177.300 0.138 0.000 1.144 6 P CA 1.003 64.213 63.100 0.182 0.000 0.800 6 P CB 0.207 31.991 31.700 0.140 0.000 0.772 7 E N 0.053 120.279 120.200 0.044 0.000 2.268 7 E HA -0.115 4.232 4.350 -0.004 0.000 0.195 7 E C 1.483 177.988 176.600 -0.157 0.000 0.995 7 E CA 0.760 57.137 56.400 -0.038 0.000 0.836 7 E CB -0.762 28.923 29.700 -0.024 0.000 0.763 7 E HN 0.268 nan 8.360 nan 0.000 0.491 8 D N 0.017 120.299 120.400 -0.197 0.000 2.378 8 D HA -0.034 4.603 4.640 -0.004 0.000 0.227 8 D C 0.158 175.985 176.300 -0.788 0.000 1.012 8 D CA 0.266 53.968 54.000 -0.497 0.000 0.905 8 D CB 0.093 40.532 40.800 -0.601 0.000 0.895 8 D HN 0.096 nan 8.370 nan 0.000 0.532 9 R N -0.880 119.294 120.500 -0.542 0.000 3.758 9 R HA -0.196 4.141 4.340 -0.004 0.000 0.299 9 R C -0.525 175.559 176.300 -0.361 0.000 1.182 9 R CA 0.135 55.878 56.100 -0.595 0.000 0.809 9 R CB -2.234 27.690 30.300 -0.627 0.000 1.249 9 R HN 0.074 nan 8.270 nan 0.000 0.497 10 F N 0.774 120.676 119.950 -0.080 0.000 2.495 10 F HA 0.241 4.765 4.527 -0.004 0.000 0.365 10 F C 1.542 177.391 175.800 0.082 0.000 1.090 10 F CA 0.425 58.389 58.000 -0.060 0.000 1.235 10 F CB 0.909 39.986 39.000 0.129 0.000 1.119 10 F HN 0.036 nan 8.300 nan 0.000 0.562 11 T N 0.071 114.716 114.554 0.151 0.000 2.896 11 T HA 0.812 5.160 4.350 -0.004 0.000 0.297 11 T C -1.127 173.654 174.700 0.135 0.000 1.108 11 T CA -0.851 61.422 62.100 0.289 0.000 1.004 11 T CB 1.707 70.744 68.868 0.281 0.000 1.159 11 T HN 0.191 nan 8.240 nan 0.000 0.499 12 F N -0.453 119.703 119.950 0.342 0.000 2.613 12 F HA 0.724 5.248 4.527 -0.005 0.000 0.314 12 F C 0.837 176.706 175.800 0.116 0.000 1.075 12 F CA -0.803 57.325 58.000 0.213 0.000 0.945 12 F CB 2.125 41.263 39.000 0.230 0.000 1.310 12 F HN 1.045 nan 8.300 nan 0.000 0.467 13 G N 1.431 110.167 108.800 -0.106 0.000 2.444 13 G HA2 0.402 4.359 3.960 -0.004 0.000 0.268 13 G HA3 0.402 4.359 3.960 -0.004 0.000 0.268 13 G C 0.721 175.395 174.900 -0.377 0.000 1.203 13 G CA -0.553 44.048 45.100 -0.831 0.000 0.835 13 G HN 0.762 nan 8.290 nan 0.000 0.543 14 L N 0.641 121.900 121.223 0.059 0.000 2.127 14 L HA -0.085 4.253 4.340 -0.004 0.000 0.211 14 L C 2.380 179.404 176.870 0.257 0.000 1.089 14 L CA 1.395 56.392 54.840 0.263 0.000 0.757 14 L CB -0.279 42.019 42.059 0.399 0.000 0.899 14 L HN 0.939 nan 8.230 nan 0.000 0.434 15 W N -0.162 121.315 121.300 0.295 0.000 3.180 15 W HA 0.053 4.710 4.660 -0.005 0.000 0.254 15 W C 2.053 178.676 176.519 0.174 0.000 1.318 15 W CA 0.615 58.107 57.345 0.246 0.000 1.608 15 W CB -1.124 28.513 29.460 0.295 0.000 1.124 15 W HN 0.016 nan 8.180 nan 0.000 0.694 16 T N -0.743 113.623 114.554 -0.314 0.000 2.896 16 T HA -0.160 4.188 4.350 -0.004 0.000 0.238 16 T C 1.934 176.479 174.700 -0.257 0.000 1.045 16 T CA 1.935 63.827 62.100 -0.346 0.000 1.248 16 T CB -1.209 67.443 68.868 -0.361 0.000 0.955 16 T HN 0.255 nan 8.240 nan 0.000 0.416 17 V N 0.838 120.631 119.914 -0.202 0.000 2.453 17 V HA 0.102 4.220 4.120 -0.004 0.000 0.252 17 V C 2.670 178.659 176.094 -0.175 0.000 1.068 17 V CA 1.874 64.006 62.300 -0.281 0.000 1.070 17 V CB -1.867 29.737 31.823 -0.364 0.000 0.664 17 V HN 0.655 nan 8.190 nan 0.000 0.461 18 G N -1.184 107.612 108.800 -0.005 0.000 2.744 18 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.211 18 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.211 18 G C 0.375 175.356 174.900 0.136 0.000 1.143 18 G CA -0.044 45.105 45.100 0.081 0.000 0.788 18 G HN 0.719 nan 8.290 nan 0.000 0.534 19 W N 1.751 123.032 121.300 -0.032 0.000 2.308 19 W HA 0.266 4.922 4.660 -0.006 0.000 0.324 19 W C 1.078 177.579 176.519 -0.030 0.000 1.387 19 W CA -0.462 56.883 57.345 -0.000 0.000 1.250 19 W CB 0.625 30.070 29.460 -0.024 0.000 1.257 19 W HN 0.134 nan 8.180 nan 0.000 0.554 20 Q N 4.143 123.669 119.800 -0.456 0.000 2.451 20 Q HA 0.142 4.479 4.340 -0.004 0.000 0.206 20 Q C 1.570 177.090 176.000 -0.801 0.000 0.947 20 Q CA 0.806 56.315 55.803 -0.489 0.000 0.937 20 Q CB 0.314 28.892 28.738 -0.266 0.000 1.025 20 Q HN 1.011 nan 8.270 nan 0.000 0.511 21 G N 1.140 108.919 108.800 -1.701 0.000 2.184 21 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.206 21 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.206 21 G C -0.026 174.444 174.900 -0.717 0.000 0.995 21 G CA -0.629 43.597 45.100 -1.456 0.000 0.651 21 G HN 0.133 nan 8.290 nan 0.000 0.511 22 R N 1.345 121.597 120.500 -0.414 0.000 2.442 22 R HA 0.480 4.818 4.340 -0.004 0.000 0.291 22 R C -0.095 176.355 176.300 0.251 0.000 1.069 22 R CA 0.886 56.972 56.100 -0.023 0.000 1.022 22 R CB 0.538 30.849 30.300 0.020 0.000 0.976 22 R HN 0.594 nan 8.270 nan 0.000 0.443 23 D N 2.074 122.584 120.400 0.183 0.000 2.610 23 D HA 0.256 4.893 4.640 -0.004 0.000 0.271 23 D C -2.228 174.118 176.300 0.077 0.000 1.174 23 D CA -1.945 52.183 54.000 0.214 0.000 0.949 23 D CB 0.680 41.645 40.800 0.275 0.000 1.430 23 D HN 0.025 nan 8.370 nan 0.000 0.467 24 P HA -0.026 nan 4.420 nan 0.000 0.219 24 P C 0.203 177.214 177.300 -0.482 0.000 1.144 24 P CA 1.189 64.170 63.100 -0.198 0.000 0.806 24 P CB -0.031 31.566 31.700 -0.172 0.000 0.771 25 F N -2.002 117.942 119.950 -0.010 0.000 2.683 25 F HA 0.463 4.990 4.527 0.000 0.000 0.306 25 F C 1.226 177.020 175.800 -0.010 0.000 1.102 25 F CA -0.088 57.903 58.000 -0.016 0.000 1.244 25 F CB 0.792 39.771 39.000 -0.034 0.000 1.029 25 F HN -0.193 nan 8.300 nan 0.000 0.545 26 G N -0.903 107.950 108.800 0.089 0.000 2.677 26 G HA2 0.411 4.368 3.960 -0.004 0.000 0.291 26 G HA3 0.411 4.368 3.960 -0.004 0.000 0.291 26 G C -1.689 173.215 174.900 0.008 0.000 1.435 26 G CA -0.611 44.521 45.100 0.053 0.000 0.826 26 G HN -0.230 nan 8.290 nan 0.000 0.491 27 D N -0.158 120.234 120.400 -0.014 0.000 2.478 27 D HA 0.584 5.221 4.640 -0.004 0.000 0.269 27 D C 0.977 177.225 176.300 -0.087 0.000 1.232 27 D CA 0.277 54.252 54.000 -0.042 0.000 1.059 27 D CB 1.137 41.916 40.800 -0.034 0.000 1.104 27 D HN 0.611 nan 8.370 nan 0.000 0.566 28 A N -0.497 122.260 122.820 -0.106 0.000 2.498 28 A HA 0.314 4.632 4.320 -0.004 0.000 0.239 28 A C 1.063 178.554 177.584 -0.155 0.000 1.068 28 A CA 0.375 52.311 52.037 -0.168 0.000 0.766 28 A CB -0.048 18.872 19.000 -0.134 0.000 1.003 28 A HN 0.603 nan 8.150 nan 0.000 0.497 29 T N -0.296 114.131 114.554 -0.211 0.000 2.971 29 T HA 0.296 4.644 4.350 -0.004 0.000 0.252 29 T C 0.724 175.341 174.700 -0.139 0.000 1.022 29 T CA 0.060 62.067 62.100 -0.154 0.000 0.980 29 T CB 0.083 68.859 68.868 -0.153 0.000 1.044 29 T HN 0.648 nan 8.240 nan 0.000 0.501 30 R N 1.254 121.650 120.500 -0.173 0.000 2.854 30 R HA 0.589 4.927 4.340 -0.004 0.000 0.271 30 R C -3.049 173.187 176.300 -0.107 0.000 0.994 30 R CA -2.360 53.661 56.100 -0.132 0.000 0.945 30 R CB 1.486 31.690 30.300 -0.159 0.000 1.194 30 R HN 0.098 nan 8.270 nan 0.000 0.476 31 P HA 0.065 nan 4.420 nan 0.000 0.272 31 P C -1.016 176.268 177.300 -0.027 0.000 1.240 31 P CA -0.299 62.780 63.100 -0.035 0.000 0.791 31 P CB 0.526 32.221 31.700 -0.009 0.000 0.978 32 A N 1.612 124.431 122.820 -0.001 0.000 2.488 32 A HA 0.278 4.595 4.320 -0.004 0.000 0.249 32 A C -0.340 177.276 177.584 0.053 0.000 1.083 32 A CA -0.009 52.044 52.037 0.028 0.000 0.768 32 A CB -0.734 18.292 19.000 0.043 0.000 1.017 32 A HN 0.532 nan 8.150 nan 0.000 0.496 33 L N 2.483 123.749 121.223 0.073 0.000 2.276 33 L HA 0.363 4.701 4.340 -0.004 0.000 0.286 33 L C -0.010 176.940 176.870 0.134 0.000 1.061 33 L CA -0.279 54.627 54.840 0.110 0.000 0.807 33 L CB 1.157 43.284 42.059 0.113 0.000 1.177 33 L HN 0.776 nan 8.230 nan 0.000 0.429 34 D N 6.111 126.592 120.400 0.135 0.000 2.383 34 D HA 0.182 4.820 4.640 -0.004 0.000 0.252 34 D C -1.805 174.598 176.300 0.173 0.000 1.166 34 D CA -1.288 52.797 54.000 0.141 0.000 0.879 34 D CB 1.442 42.311 40.800 0.115 0.000 1.164 34 D HN 0.398 nan 8.370 nan 0.000 0.462 35 P HA -0.160 nan 4.420 nan 0.000 0.222 35 P C 1.058 178.521 177.300 0.273 0.000 1.142 35 P CA 0.527 63.779 63.100 0.252 0.000 0.788 35 P CB 0.264 32.102 31.700 0.232 0.000 0.767 36 V N -0.345 119.689 119.914 0.200 0.000 2.346 36 V HA -0.149 3.968 4.120 -0.004 0.000 0.244 36 V C 2.444 178.592 176.094 0.090 0.000 1.037 36 V CA 1.507 63.888 62.300 0.134 0.000 1.029 36 V CB -0.891 30.988 31.823 0.093 0.000 0.663 36 V HN 0.124 nan 8.190 nan 0.000 0.454 37 E N 0.489 120.749 120.200 0.100 0.000 2.110 37 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 37 E C 2.253 178.899 176.600 0.078 0.000 0.988 37 E CA 1.855 58.299 56.400 0.073 0.000 0.804 37 E CB -0.138 29.628 29.700 0.109 0.000 0.745 37 E HN 0.630 nan 8.360 nan 0.000 0.458 38 T N 0.472 115.140 114.554 0.189 0.000 2.746 38 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 38 T C 2.064 176.835 174.700 0.118 0.000 1.039 38 T CA 1.264 63.524 62.100 0.267 0.000 1.142 38 T CB -0.218 68.845 68.868 0.326 0.000 0.866 38 T HN 0.004 nan 8.240 nan 0.000 0.444 39 V N 1.547 121.522 119.914 0.102 0.000 2.358 39 V HA -0.164 3.953 4.120 -0.004 0.000 0.246 39 V C 2.789 178.856 176.094 -0.045 0.000 1.047 39 V CA 1.471 63.795 62.300 0.039 0.000 1.035 39 V CB -0.572 31.246 31.823 -0.008 0.000 0.658 39 V HN 0.462 nan 8.190 nan 0.000 0.452 40 Q N -0.351 119.407 119.800 -0.069 0.000 2.016 40 Q HA -0.147 4.191 4.340 -0.004 0.000 0.200 40 Q C 2.541 178.421 176.000 -0.200 0.000 0.978 40 Q CA 1.185 56.921 55.803 -0.111 0.000 0.833 40 Q CB -0.358 28.325 28.738 -0.092 0.000 0.895 40 Q HN 0.484 nan 8.270 nan 0.000 0.427 41 R N 0.649 120.944 120.500 -0.342 0.000 2.105 41 R HA -0.090 4.247 4.340 -0.004 0.000 0.239 41 R C 2.381 178.345 176.300 -0.560 0.000 1.135 41 R CA 0.898 56.606 56.100 -0.654 0.000 0.967 41 R CB -0.578 28.884 30.300 -1.398 0.000 0.861 41 R HN 0.309 nan 8.270 nan 0.000 0.442 42 L N -0.246 120.762 121.223 -0.358 0.000 2.056 42 L HA -0.111 4.227 4.340 -0.004 0.000 0.207 42 L C 2.621 179.443 176.870 -0.080 0.000 1.078 42 L CA 1.191 55.928 54.840 -0.171 0.000 0.749 42 L CB -0.578 41.471 42.059 -0.016 0.000 0.901 42 L HN 0.162 nan 8.230 nan 0.000 0.433 43 A N -0.124 122.651 122.820 -0.076 0.000 1.930 43 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 43 A C 2.068 179.624 177.584 -0.048 0.000 1.175 43 A CA 1.524 53.539 52.037 -0.037 0.000 0.627 43 A CB -0.319 18.650 19.000 -0.051 0.000 0.815 43 A HN 0.320 nan 8.150 nan 0.000 0.443 44 E N -0.570 119.568 120.200 -0.103 0.000 2.208 44 E HA -0.046 4.301 4.350 -0.004 0.000 0.193 44 E C 1.471 178.027 176.600 -0.074 0.000 0.988 44 E CA 0.414 56.756 56.400 -0.095 0.000 0.828 44 E CB -0.169 29.445 29.700 -0.143 0.000 0.763 44 E HN 0.418 nan 8.360 nan 0.000 0.478 45 L N -0.961 120.210 121.223 -0.087 0.000 2.465 45 L HA 0.145 4.482 4.340 -0.004 0.000 0.224 45 L C 1.474 178.372 176.870 0.047 0.000 1.145 45 L CA 1.428 56.250 54.840 -0.031 0.000 0.834 45 L CB -0.471 41.559 42.059 -0.049 0.000 0.944 45 L HN 0.293 nan 8.230 nan 0.000 0.451 46 G N -1.808 107.032 108.800 0.068 0.000 2.134 46 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.209 46 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.209 46 G C 0.482 175.518 174.900 0.227 0.000 0.993 46 G CA 0.038 45.217 45.100 0.131 0.000 0.669 46 G HN 0.640 nan 8.290 nan 0.000 0.519 47 A N -0.741 122.222 122.820 0.240 0.000 2.332 47 A HA 0.698 5.015 4.320 -0.004 0.000 0.258 47 A C 0.829 178.595 177.584 0.304 0.000 1.087 47 A CA 0.997 53.265 52.037 0.386 0.000 0.802 47 A CB 0.499 19.772 19.000 0.456 0.000 1.042 47 A HN 1.067 nan 8.150 nan 0.000 0.489 48 H N -0.000 119.208 119.070 0.231 0.000 2.465 48 H HA 0.388 4.942 4.556 -0.004 0.000 0.289 48 H C 0.818 176.219 175.328 0.121 0.000 1.022 48 H CA 1.432 57.554 56.048 0.124 0.000 1.340 48 H CB 0.285 30.079 29.762 0.053 0.000 1.437 48 H HN 0.889 nan 8.280 nan 0.000 0.539 49 G N -0.741 108.200 108.800 0.234 0.000 2.548 49 G HA2 0.452 4.409 3.960 -0.004 0.000 0.301 49 G HA3 0.452 4.409 3.960 -0.004 0.000 0.301 49 G C -1.554 173.524 174.900 0.296 0.000 1.349 49 G CA -0.284 44.918 45.100 0.171 0.000 0.792 49 G HN 0.493 nan 8.290 nan 0.000 0.481 50 V N -2.398 117.686 119.914 0.282 0.000 3.040 50 V HA 0.986 5.104 4.120 -0.004 0.000 0.312 50 V C 0.047 176.371 176.094 0.384 0.000 1.115 50 V CA -0.044 62.472 62.300 0.361 0.000 0.998 50 V CB 1.279 33.328 31.823 0.378 0.000 1.042 50 V HN 1.610 nan 8.190 nan 0.000 0.433 51 T N -0.521 114.275 114.554 0.402 0.000 2.864 51 T HA 0.962 5.309 4.350 -0.004 0.000 0.289 51 T C -0.925 174.166 174.700 0.651 0.000 1.082 51 T CA -0.534 61.815 62.100 0.415 0.000 1.009 51 T CB 2.139 71.115 68.868 0.179 0.000 1.234 51 T HN 2.117 nan 8.240 nan 0.000 0.526 52 F N -1.670 118.516 119.950 0.393 0.000 2.688 52 F HA 0.661 5.186 4.527 -0.004 0.000 0.308 52 F C -1.518 174.378 175.800 0.161 0.000 1.117 52 F CA -1.361 56.896 58.000 0.427 0.000 0.976 52 F CB 0.329 39.449 39.000 0.200 0.000 1.291 52 F HN 0.742 nan 8.300 nan 0.000 0.439 53 H N 2.217 121.436 119.070 0.249 0.000 2.548 53 H HA 0.238 4.791 4.556 -0.004 0.000 0.331 53 H C 0.647 176.122 175.328 0.244 0.000 1.093 53 H CA 0.351 56.410 56.048 0.019 0.000 1.367 53 H CB 1.036 30.762 29.762 -0.060 0.000 1.455 53 H HN 0.682 nan 8.280 nan 0.000 0.519 54 D N 1.646 122.212 120.400 0.276 0.000 2.157 54 D HA -0.261 4.376 4.640 -0.004 0.000 0.191 54 D C 0.666 177.116 176.300 0.250 0.000 1.004 54 D CA 1.628 55.828 54.000 0.333 0.000 0.854 54 D CB -0.128 40.806 40.800 0.224 0.000 0.936 54 D HN 0.532 nan 8.370 nan 0.000 0.446 55 D N 0.144 120.662 120.400 0.196 0.000 2.363 55 D HA -0.055 4.583 4.640 -0.004 0.000 0.220 55 D C 1.254 177.631 176.300 0.129 0.000 0.994 55 D CA 0.515 54.599 54.000 0.140 0.000 0.890 55 D CB -0.096 40.759 40.800 0.091 0.000 0.906 55 D HN 0.328 nan 8.370 nan 0.000 0.530 56 D N 0.167 120.694 120.400 0.212 0.000 2.103 56 D HA -0.087 4.551 4.640 -0.004 0.000 0.199 56 D C 2.106 178.475 176.300 0.115 0.000 0.978 56 D CA 0.296 54.434 54.000 0.230 0.000 0.829 56 D CB -0.072 40.982 40.800 0.423 0.000 0.981 56 D HN 0.170 nan 8.370 nan 0.000 0.464 57 L N 0.232 121.491 121.223 0.061 0.000 2.034 57 L HA 0.101 4.439 4.340 -0.004 0.000 0.203 57 L C 0.456 177.220 176.870 -0.177 0.000 1.074 57 L CA 1.314 56.059 54.840 -0.158 0.000 0.748 57 L CB 0.019 41.834 42.059 -0.407 0.000 0.905 57 L HN -0.150 nan 8.230 nan 0.000 0.439 58 I N 0.607 121.093 120.570 -0.141 0.000 2.382 58 I HA 0.316 4.483 4.170 -0.004 0.000 0.285 58 I C -2.303 173.733 176.117 -0.136 0.000 1.007 58 I CA -1.924 59.221 61.300 -0.257 0.000 1.142 58 I CB 1.268 39.207 38.000 -0.101 0.000 1.289 58 I HN 0.007 nan 8.210 nan 0.000 0.453 59 P HA -0.019 nan 4.420 nan 0.000 0.267 59 P C -0.231 177.084 177.300 0.025 0.000 1.205 59 P CA -0.222 62.858 63.100 -0.032 0.000 0.765 59 P CB 0.226 31.897 31.700 -0.048 0.000 0.828 60 F N 3.604 123.557 119.950 0.004 0.000 2.568 60 F HA 0.091 4.616 4.527 -0.004 0.000 0.394 60 F C 1.585 177.404 175.800 0.032 0.000 1.032 60 F CA 2.012 60.033 58.000 0.035 0.000 1.242 60 F CB -0.439 38.609 39.000 0.080 0.000 0.966 60 F HN 0.719 nan 8.300 nan 0.000 0.560 61 G N 3.386 111.574 108.800 -1.020 0.000 2.153 61 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.252 61 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.252 61 G C 0.336 175.066 174.900 -0.283 0.000 0.994 61 G CA 0.260 44.935 45.100 -0.708 0.000 0.698 61 G HN 0.876 nan 8.290 nan 0.000 0.521 62 S N 0.515 116.097 115.700 -0.198 0.000 2.562 62 S HA 0.521 4.988 4.470 -0.004 0.000 0.281 62 S C 1.231 175.794 174.600 -0.062 0.000 1.333 62 S CA 0.200 58.349 58.200 -0.086 0.000 1.052 62 S CB 1.071 64.239 63.200 -0.053 0.000 0.884 62 S HN 1.373 nan 8.310 nan 0.000 0.506 63 S N 2.069 117.753 115.700 -0.027 0.000 2.633 63 S HA 0.148 4.615 4.470 -0.004 0.000 0.257 63 S C 0.564 175.170 174.600 0.010 0.000 1.265 63 S CA -0.509 57.684 58.200 -0.013 0.000 0.980 63 S CB 0.174 63.373 63.200 -0.002 0.000 1.017 63 S HN 0.675 nan 8.310 nan 0.000 0.577 64 D N 0.437 120.847 120.400 0.016 0.000 2.224 64 D HA -0.056 4.581 4.640 -0.004 0.000 0.205 64 D C 2.031 178.354 176.300 0.039 0.000 0.965 64 D CA 1.560 55.578 54.000 0.030 0.000 0.852 64 D CB -0.709 40.108 40.800 0.028 0.000 0.947 64 D HN 0.716 nan 8.370 nan 0.000 0.494 65 T N 0.685 115.259 114.554 0.034 0.000 2.643 65 T HA -0.228 4.119 4.350 -0.004 0.000 0.264 65 T C 1.893 176.624 174.700 0.053 0.000 1.045 65 T CA 1.885 64.007 62.100 0.036 0.000 1.155 65 T CB -0.007 68.876 68.868 0.025 0.000 0.863 65 T HN 0.049 nan 8.240 nan 0.000 0.420 66 E N 0.133 120.372 120.200 0.065 0.000 2.152 66 E HA -0.048 4.300 4.350 -0.004 0.000 0.192 66 E C 2.399 179.131 176.600 0.220 0.000 0.983 66 E CA 0.756 57.226 56.400 0.117 0.000 0.818 66 E CB -0.271 29.504 29.700 0.126 0.000 0.758 66 E HN 0.562 nan 8.360 nan 0.000 0.467 67 R N 0.448 121.034 120.500 0.144 0.000 2.094 67 R HA -0.210 4.128 4.340 -0.004 0.000 0.239 67 R C 1.831 178.213 176.300 0.137 0.000 1.137 67 R CA 1.967 58.144 56.100 0.129 0.000 0.943 67 R CB -0.159 30.182 30.300 0.068 0.000 0.850 67 R HN 0.164 nan 8.270 nan 0.000 0.433 68 E N 0.251 120.507 120.200 0.094 0.000 2.051 68 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 68 E C 1.970 178.607 176.600 0.062 0.000 0.991 68 E CA 1.376 57.820 56.400 0.074 0.000 0.799 68 E CB -0.657 29.074 29.700 0.051 0.000 0.748 68 E HN 0.299 nan 8.360 nan 0.000 0.449 69 S N -0.015 115.706 115.700 0.036 0.000 2.387 69 S HA -0.210 4.257 4.470 -0.004 0.000 0.230 69 S C 1.832 176.372 174.600 -0.100 0.000 1.035 69 S CA 1.529 59.706 58.200 -0.039 0.000 1.014 69 S CB -0.176 62.976 63.200 -0.079 0.000 0.836 69 S HN 0.360 nan 8.310 nan 0.000 0.466 70 H N 0.487 119.576 119.070 0.032 0.000 2.299 70 H HA 0.130 4.684 4.556 -0.004 0.000 0.302 70 H C 2.096 177.450 175.328 0.043 0.000 1.078 70 H CA 1.967 58.032 56.048 0.028 0.000 1.323 70 H CB -0.218 29.544 29.762 0.001 0.000 1.381 70 H HN 0.343 nan 8.280 nan 0.000 0.498 71 I N 0.498 121.166 120.570 0.164 0.000 2.226 71 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 71 I C 2.486 178.705 176.117 0.169 0.000 1.100 71 I CA 1.345 62.731 61.300 0.143 0.000 1.374 71 I CB -0.175 37.892 38.000 0.111 0.000 1.057 71 I HN 0.207 nan 8.210 nan 0.000 0.413 72 K N 1.559 122.023 120.400 0.106 0.000 2.001 72 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 72 K C 2.351 178.993 176.600 0.070 0.000 1.048 72 K CA 1.650 57.980 56.287 0.073 0.000 0.932 72 K CB -0.063 32.461 32.500 0.041 0.000 0.715 72 K HN 0.274 nan 8.250 nan 0.000 0.437 73 R N -0.305 120.230 120.500 0.059 0.000 2.159 73 R HA -0.157 4.181 4.340 -0.004 0.000 0.237 73 R C 2.111 178.479 176.300 0.113 0.000 1.131 73 R CA 1.633 57.767 56.100 0.055 0.000 0.982 73 R CB -0.860 29.454 30.300 0.023 0.000 0.868 73 R HN 0.209 nan 8.270 nan 0.000 0.453 74 F N 1.566 121.511 119.950 -0.008 0.000 2.128 74 F HA 0.100 4.625 4.527 -0.004 0.000 0.295 74 F C 2.467 178.256 175.800 -0.018 0.000 1.100 74 F CA 1.023 59.014 58.000 -0.015 0.000 1.260 74 F CB -0.180 38.792 39.000 -0.046 0.000 1.009 74 F HN -0.139 nan 8.300 nan 0.000 0.476 75 R N 0.243 120.745 120.500 0.004 0.000 2.120 75 R HA -0.171 4.167 4.340 -0.004 0.000 0.234 75 R C 2.148 178.382 176.300 -0.110 0.000 1.123 75 R CA 1.814 57.853 56.100 -0.102 0.000 0.975 75 R CB -0.236 30.077 30.300 0.022 0.000 0.866 75 R HN 0.490 nan 8.270 nan 0.000 0.446 76 Q N -0.716 119.049 119.800 -0.058 0.000 2.079 76 Q HA -0.068 4.269 4.340 -0.004 0.000 0.200 76 Q C 2.103 178.050 176.000 -0.087 0.000 0.974 76 Q CA 1.488 57.258 55.803 -0.055 0.000 0.840 76 Q CB -0.080 28.642 28.738 -0.027 0.000 0.898 76 Q HN 0.331 nan 8.270 nan 0.000 0.430 77 A N 0.946 123.701 122.820 -0.108 0.000 1.933 77 A HA -0.142 4.175 4.320 -0.004 0.000 0.218 77 A C 2.074 179.550 177.584 -0.180 0.000 1.175 77 A CA 1.037 53.003 52.037 -0.119 0.000 0.628 77 A CB -0.605 18.340 19.000 -0.092 0.000 0.814 77 A HN 0.257 nan 8.150 nan 0.000 0.444 78 L N -0.568 120.478 121.223 -0.296 0.000 2.005 78 L HA -0.192 4.146 4.340 -0.004 0.000 0.207 78 L C 2.272 179.044 176.870 -0.163 0.000 1.072 78 L CA 1.499 56.173 54.840 -0.276 0.000 0.744 78 L CB -0.806 41.029 42.059 -0.374 0.000 0.895 78 L HN 0.283 nan 8.230 nan 0.000 0.433 79 D N 0.472 120.793 120.400 -0.132 0.000 2.126 79 D HA -0.255 4.383 4.640 -0.004 0.000 0.190 79 D C 2.163 178.420 176.300 -0.072 0.000 1.001 79 D CA 1.877 55.826 54.000 -0.084 0.000 0.841 79 D CB -0.193 40.570 40.800 -0.062 0.000 0.949 79 D HN 0.362 nan 8.370 nan 0.000 0.446 80 A N 0.187 122.964 122.820 -0.071 0.000 1.972 80 A HA -0.148 4.170 4.320 -0.004 0.000 0.219 80 A C 2.280 179.829 177.584 -0.059 0.000 1.169 80 A CA 2.531 54.534 52.037 -0.058 0.000 0.635 80 A CB -0.712 18.257 19.000 -0.053 0.000 0.810 80 A HN 0.437 nan 8.150 nan 0.000 0.446 81 T N -4.947 109.563 114.554 -0.073 0.000 3.054 81 T HA 0.378 4.725 4.350 -0.004 0.000 0.259 81 T C 1.578 176.237 174.700 -0.068 0.000 1.092 81 T CA 1.148 63.206 62.100 -0.070 0.000 1.121 81 T CB -0.020 68.800 68.868 -0.080 0.000 0.912 81 T HN 1.654 nan 8.240 nan 0.000 0.489 82 G N 1.436 110.189 108.800 -0.078 0.000 2.179 82 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.260 82 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.260 82 G C 0.149 174.979 174.900 -0.117 0.000 0.977 82 G CA 0.196 45.247 45.100 -0.082 0.000 0.641 82 G HN 0.459 nan 8.290 nan 0.000 0.533 83 M N 1.281 120.808 119.600 -0.121 0.000 2.248 83 M HA 0.372 4.849 4.480 -0.004 0.000 0.337 83 M C 0.733 176.943 176.300 -0.150 0.000 1.121 83 M CA 0.791 56.010 55.300 -0.136 0.000 1.155 83 M CB 0.396 32.942 32.600 -0.090 0.000 1.514 83 M HN 0.155 nan 8.290 nan 0.000 0.452 84 T N 1.740 116.192 114.554 -0.170 0.000 2.932 84 T HA 0.602 4.950 4.350 -0.004 0.000 0.289 84 T C -0.520 174.201 174.700 0.034 0.000 1.039 84 T CA -0.598 61.441 62.100 -0.101 0.000 1.024 84 T CB 1.983 70.741 68.868 -0.185 0.000 1.090 84 T HN 0.412 nan 8.240 nan 0.000 0.496 85 V N 4.320 124.298 119.914 0.107 0.000 2.266 85 V HA 0.252 4.369 4.120 -0.004 0.000 0.271 85 V C -1.845 174.358 176.094 0.181 0.000 1.032 85 V CA -1.518 60.913 62.300 0.218 0.000 0.806 85 V CB 1.206 33.239 31.823 0.350 0.000 1.052 85 V HN 0.695 nan 8.190 nan 0.000 0.449 86 P HA 0.033 nan 4.420 nan 0.000 0.222 86 P C 0.296 177.652 177.300 0.094 0.000 1.153 86 P CA 0.918 64.096 63.100 0.130 0.000 0.798 86 P CB 0.367 32.153 31.700 0.144 0.000 0.796 87 M N -1.008 118.633 119.600 0.068 0.000 2.520 87 M HA 0.661 5.138 4.480 -0.004 0.000 0.283 87 M C -2.022 174.210 176.300 -0.113 0.000 1.237 87 M CA -1.009 54.251 55.300 -0.067 0.000 0.885 87 M CB 2.191 34.655 32.600 -0.227 0.000 1.727 87 M HN -0.152 nan 8.290 nan 0.000 0.468 88 A N 1.688 124.332 122.820 -0.294 0.000 2.564 88 A HA 0.952 5.270 4.320 -0.004 0.000 0.288 88 A C -0.995 176.091 177.584 -0.830 0.000 1.164 88 A CA -0.362 51.305 52.037 -0.616 0.000 0.712 88 A CB 1.940 20.451 19.000 -0.815 0.000 1.303 88 A HN 0.882 nan 8.150 nan 0.000 0.418 89 T N -1.131 112.914 114.554 -0.849 0.000 2.693 89 T HA 0.629 4.977 4.350 -0.004 0.000 0.304 89 T C -1.393 173.110 174.700 -0.328 0.000 1.471 89 T CA 0.118 61.721 62.100 -0.830 0.000 0.993 89 T CB 1.394 69.886 68.868 -0.627 0.000 1.554 89 T HN 0.977 nan 8.240 nan 0.000 0.496 90 T N 3.017 117.516 114.554 -0.090 0.000 2.823 90 T HA 0.458 4.806 4.350 -0.004 0.000 0.279 90 T C -0.267 174.490 174.700 0.096 0.000 0.998 90 T CA -0.699 61.440 62.100 0.064 0.000 0.994 90 T CB 1.019 69.939 68.868 0.085 0.000 0.960 90 T HN 0.497 nan 8.240 nan 0.000 0.448 91 N N 3.184 121.898 118.700 0.023 0.000 2.482 91 N HA 0.146 4.883 4.740 -0.004 0.000 0.242 91 N C -0.313 174.968 175.510 -0.382 0.000 1.100 91 N CA -0.274 52.595 53.050 -0.302 0.000 0.946 91 N CB -0.110 38.090 38.487 -0.478 0.000 1.227 91 N HN 0.572 nan 8.380 nan 0.000 0.508 92 L N 4.167 125.166 121.223 -0.373 0.000 3.034 92 L HA 0.248 4.586 4.340 -0.004 0.000 0.245 92 L C 0.198 176.763 176.870 -0.509 0.000 1.295 92 L CA -0.150 54.181 54.840 -0.849 0.000 1.068 92 L CB -0.390 41.121 42.059 -0.915 0.000 1.426 92 L HN 0.468 nan 8.230 nan 0.000 0.531 93 F N -5.369 114.447 119.950 -0.225 0.000 2.835 93 F HA 0.223 4.748 4.527 -0.004 0.000 0.341 93 F C 1.693 177.508 175.800 0.025 0.000 0.940 93 F CA -0.209 57.711 58.000 -0.133 0.000 1.125 93 F CB -0.233 38.623 39.000 -0.239 0.000 0.974 93 F HN -0.248 nan 8.300 nan 0.000 0.601 94 T N -0.781 113.610 114.554 -0.272 0.000 2.894 94 T HA -0.038 4.309 4.350 -0.004 0.000 0.258 94 T C 0.412 175.060 174.700 -0.085 0.000 1.043 94 T CA 1.178 63.192 62.100 -0.144 0.000 1.141 94 T CB -0.545 68.153 68.868 -0.283 0.000 0.873 94 T HN 0.322 nan 8.240 nan 0.000 0.449 95 H N 1.966 120.931 119.070 -0.175 0.000 2.815 95 H HA 0.116 4.669 4.556 -0.004 0.000 0.350 95 H C -1.776 173.431 175.328 -0.202 0.000 1.080 95 H CA -1.427 54.440 56.048 -0.301 0.000 1.433 95 H CB 1.008 30.405 29.762 -0.608 0.000 1.432 95 H HN -0.107 nan 8.280 nan 0.000 0.592 96 P HA -0.199 nan 4.420 nan 0.000 0.220 96 P C 1.406 178.668 177.300 -0.064 0.000 1.144 96 P CA 0.765 63.752 63.100 -0.189 0.000 0.800 96 P CB 0.188 31.743 31.700 -0.242 0.000 0.772 97 V N -1.652 118.274 119.914 0.020 0.000 2.759 97 V HA -0.137 3.980 4.120 -0.004 0.000 0.256 97 V C 0.995 176.965 176.094 -0.208 0.000 1.080 97 V CA 1.455 63.655 62.300 -0.167 0.000 1.101 97 V CB -0.920 30.678 31.823 -0.375 0.000 0.698 97 V HN -0.044 nan 8.190 nan 0.000 0.477 98 F N 1.185 121.148 119.950 0.022 0.000 2.798 98 F HA 0.253 4.777 4.527 -0.005 0.000 0.291 98 F C 1.861 177.643 175.800 -0.030 0.000 1.174 98 F CA -0.275 57.719 58.000 -0.009 0.000 1.392 98 F CB -0.570 38.410 39.000 -0.034 0.000 0.966 98 F HN 0.271 nan 8.300 nan 0.000 0.509 99 K N -0.762 119.693 120.400 0.092 0.000 2.147 99 K HA -0.182 4.135 4.320 -0.004 0.000 0.205 99 K C 0.668 177.286 176.600 0.029 0.000 1.049 99 K CA 1.864 58.175 56.287 0.041 0.000 0.936 99 K CB -0.120 32.383 32.500 0.006 0.000 0.722 99 K HN 0.141 nan 8.250 nan 0.000 0.446 100 D N 0.561 120.985 120.400 0.040 0.000 2.525 100 D HA 0.225 4.862 4.640 -0.004 0.000 0.229 100 D C -0.090 176.223 176.300 0.021 0.000 1.202 100 D CA 0.591 54.603 54.000 0.020 0.000 0.828 100 D CB 0.579 41.388 40.800 0.015 0.000 1.008 100 D HN 0.498 nan 8.370 nan 0.000 0.493 101 G N -1.861 106.959 108.800 0.033 0.000 2.434 101 G HA2 0.225 4.182 3.960 -0.004 0.000 0.671 101 G HA3 0.225 4.182 3.960 -0.004 0.000 0.671 101 G C 0.430 175.383 174.900 0.088 0.000 1.280 101 G CA -0.378 44.716 45.100 -0.010 0.000 0.975 101 G HN 0.359 nan 8.290 nan 0.000 0.510 102 G N -1.729 107.024 108.800 -0.079 0.000 2.446 102 G HA2 0.474 4.432 3.960 -0.004 0.000 0.200 102 G HA3 0.474 4.432 3.960 -0.004 0.000 0.200 102 G C 1.240 176.190 174.900 0.083 0.000 1.707 102 G CA 1.067 46.081 45.100 -0.143 0.000 0.697 102 G HN 0.544 nan 8.290 nan 0.000 0.675 103 F N 2.284 122.140 119.950 -0.157 0.000 2.325 103 F HA 0.117 4.642 4.527 -0.004 0.000 0.299 103 F C 2.678 178.421 175.800 -0.094 0.000 1.090 103 F CA 1.321 59.232 58.000 -0.149 0.000 1.392 103 F CB -0.696 38.155 39.000 -0.248 0.000 1.053 103 F HN 0.272 nan 8.300 nan 0.000 0.521 104 T N -2.148 112.463 114.554 0.095 0.000 3.248 104 T HA 0.626 4.973 4.350 -0.004 0.000 0.271 104 T C 0.512 175.232 174.700 0.034 0.000 1.005 104 T CA -0.188 61.938 62.100 0.044 0.000 0.902 104 T CB -0.674 68.195 68.868 0.001 0.000 1.102 104 T HN 0.107 nan 8.240 nan 0.000 0.548 105 A N 1.727 124.585 122.820 0.063 0.000 2.546 105 A HA 0.291 4.608 4.320 -0.004 0.000 0.243 105 A C 1.432 179.044 177.584 0.047 0.000 1.063 105 A CA -0.387 51.689 52.037 0.065 0.000 0.757 105 A CB -0.016 19.053 19.000 0.115 0.000 0.991 105 A HN 0.416 nan 8.150 nan 0.000 0.503 106 N N 1.093 119.811 118.700 0.030 0.000 2.149 106 N HA -0.099 4.638 4.740 -0.004 0.000 0.188 106 N C -0.087 175.437 175.510 0.024 0.000 1.019 106 N CA 1.169 54.232 53.050 0.021 0.000 0.857 106 N CB -0.164 38.330 38.487 0.012 0.000 0.997 106 N HN 0.684 nan 8.380 nan 0.000 0.426 107 D N 0.614 121.031 120.400 0.028 0.000 2.358 107 D HA -0.004 4.633 4.640 -0.004 0.000 0.258 107 D C 1.206 177.530 176.300 0.039 0.000 1.223 107 D CA 0.026 54.042 54.000 0.026 0.000 0.886 107 D CB 1.063 41.873 40.800 0.017 0.000 1.120 107 D HN 0.137 nan 8.370 nan 0.000 0.482 108 R N 2.409 122.927 120.500 0.030 0.000 2.105 108 R HA -0.181 4.156 4.340 -0.004 0.000 0.239 108 R C 1.247 177.575 176.300 0.047 0.000 1.135 108 R CA 1.666 57.787 56.100 0.034 0.000 0.967 108 R CB 0.180 30.493 30.300 0.021 0.000 0.861 108 R HN 0.464 nan 8.270 nan 0.000 0.442 109 D N -0.303 120.120 120.400 0.038 0.000 2.097 109 D HA -0.150 4.487 4.640 -0.004 0.000 0.195 109 D C 1.876 178.230 176.300 0.091 0.000 0.989 109 D CA 1.276 55.302 54.000 0.043 0.000 0.827 109 D CB -0.676 40.127 40.800 0.006 0.000 0.966 109 D HN 0.127 nan 8.370 nan 0.000 0.456 110 V N 0.671 120.638 119.914 0.088 0.000 2.407 110 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 110 V C 2.738 178.998 176.094 0.277 0.000 1.055 110 V CA 1.922 64.318 62.300 0.159 0.000 1.049 110 V CB -0.559 31.327 31.823 0.104 0.000 0.662 110 V HN 0.183 nan 8.190 nan 0.000 0.455 111 R N -0.120 120.493 120.500 0.188 0.000 2.070 111 R HA -0.141 4.197 4.340 -0.004 0.000 0.233 111 R C 2.529 178.918 176.300 0.149 0.000 1.137 111 R CA 1.623 57.829 56.100 0.177 0.000 0.945 111 R CB -0.407 29.953 30.300 0.099 0.000 0.845 111 R HN 0.443 nan 8.270 nan 0.000 0.430 112 R N -0.466 120.101 120.500 0.111 0.000 2.096 112 R HA -0.178 4.160 4.340 -0.004 0.000 0.235 112 R C 2.175 178.544 176.300 0.115 0.000 1.127 112 R CA 1.486 57.629 56.100 0.071 0.000 0.968 112 R CB -0.428 29.906 30.300 0.057 0.000 0.861 112 R HN 0.272 nan 8.270 nan 0.000 0.440 113 Y N 1.437 121.783 120.300 0.076 0.000 2.070 113 Y HA -0.261 4.286 4.550 -0.004 0.000 0.280 113 Y C 2.289 178.303 175.900 0.189 0.000 1.148 113 Y CA 1.222 59.383 58.100 0.102 0.000 1.125 113 Y CB -0.803 37.705 38.460 0.081 0.000 0.975 113 Y HN 0.058 nan 8.280 nan 0.000 0.492 114 A N 0.656 123.594 122.820 0.197 0.000 1.923 114 A HA -0.313 4.004 4.320 -0.004 0.000 0.222 114 A C 2.400 180.030 177.584 0.078 0.000 1.258 114 A CA 2.620 54.767 52.037 0.183 0.000 0.670 114 A CB -1.487 17.712 19.000 0.332 0.000 0.834 114 A HN 0.609 nan 8.150 nan 0.000 0.470 115 L N -1.556 119.704 121.223 0.061 0.000 2.027 115 L HA -0.181 4.157 4.340 -0.004 0.000 0.206 115 L C 2.902 179.703 176.870 -0.115 0.000 1.074 115 L CA 1.251 56.050 54.840 -0.068 0.000 0.745 115 L CB -0.413 41.538 42.059 -0.181 0.000 0.898 115 L HN 0.293 nan 8.230 nan 0.000 0.433 116 R N 0.184 120.607 120.500 -0.130 0.000 2.091 116 R HA -0.210 4.127 4.340 -0.004 0.000 0.238 116 R C 2.154 178.359 176.300 -0.158 0.000 1.136 116 R CA 1.335 57.354 56.100 -0.136 0.000 0.959 116 R CB -0.603 29.652 30.300 -0.075 0.000 0.856 116 R HN 0.368 nan 8.270 nan 0.000 0.437 117 K N -0.011 120.233 120.400 -0.259 0.000 2.057 117 K HA -0.091 4.227 4.320 -0.004 0.000 0.207 117 K C 1.826 178.401 176.600 -0.042 0.000 1.049 117 K CA 1.703 57.884 56.287 -0.177 0.000 0.931 117 K CB 0.060 32.413 32.500 -0.245 0.000 0.714 117 K HN 0.067 nan 8.250 nan 0.000 0.440 118 T N 1.405 115.948 114.554 -0.019 0.000 2.701 118 T HA -0.076 4.272 4.350 -0.004 0.000 0.263 118 T C 1.842 176.520 174.700 -0.038 0.000 1.040 118 T CA 1.455 63.589 62.100 0.057 0.000 1.147 118 T CB -0.157 68.807 68.868 0.161 0.000 0.865 118 T HN 0.157 nan 8.240 nan 0.000 0.426 119 I N 1.025 121.521 120.570 -0.122 0.000 2.163 119 I HA -0.240 3.927 4.170 -0.004 0.000 0.243 119 I C 2.760 178.811 176.117 -0.111 0.000 1.085 119 I CA 1.398 62.565 61.300 -0.222 0.000 1.347 119 I CB -0.353 37.395 38.000 -0.421 0.000 1.044 119 I HN 0.126 nan 8.210 nan 0.000 0.408 120 R N 1.609 122.070 120.500 -0.064 0.000 2.113 120 R HA -0.277 4.061 4.340 -0.004 0.000 0.244 120 R C 1.910 178.243 176.300 0.054 0.000 1.142 120 R CA 2.516 58.621 56.100 0.008 0.000 0.953 120 R CB -0.628 29.680 30.300 0.014 0.000 0.860 120 R HN 0.326 nan 8.270 nan 0.000 0.438 121 N N -0.460 118.280 118.700 0.066 0.000 2.354 121 N HA 0.032 4.769 4.740 -0.004 0.000 0.179 121 N C 1.526 177.099 175.510 0.106 0.000 1.021 121 N CA 1.056 54.190 53.050 0.140 0.000 0.887 121 N CB 0.020 38.634 38.487 0.211 0.000 0.974 121 N HN 0.334 nan 8.380 nan 0.000 0.437 122 I N 0.461 120.985 120.570 -0.075 0.000 2.264 122 I HA -0.255 3.912 4.170 -0.004 0.000 0.248 122 I C 1.111 177.188 176.117 -0.067 0.000 1.111 122 I CA 1.098 62.264 61.300 -0.223 0.000 1.382 122 I CB -0.231 37.631 38.000 -0.230 0.000 1.060 122 I HN 0.185 nan 8.210 nan 0.000 0.418 123 D N 0.498 120.923 120.400 0.041 0.000 2.149 123 D HA -0.134 4.503 4.640 -0.004 0.000 0.201 123 D C 2.014 178.350 176.300 0.059 0.000 0.972 123 D CA 0.888 54.922 54.000 0.056 0.000 0.835 123 D CB -0.259 40.633 40.800 0.153 0.000 0.966 123 D HN 0.188 nan 8.370 nan 0.000 0.476 124 L N 1.119 122.419 121.223 0.128 0.000 2.093 124 L HA 0.008 4.346 4.340 -0.004 0.000 0.208 124 L C 2.094 179.110 176.870 0.242 0.000 1.085 124 L CA 1.373 56.330 54.840 0.195 0.000 0.755 124 L CB -0.865 41.356 42.059 0.270 0.000 0.904 124 L HN -0.043 nan 8.230 nan 0.000 0.435 125 A N -1.046 121.914 122.820 0.233 0.000 1.865 125 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 125 A C 2.296 179.944 177.584 0.107 0.000 1.191 125 A CA 2.175 54.347 52.037 0.225 0.000 0.623 125 A CB -1.189 17.941 19.000 0.215 0.000 0.826 125 A HN 0.271 nan 8.150 nan 0.000 0.444 126 V N -0.028 119.856 119.914 -0.050 0.000 2.407 126 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 126 V C 2.514 178.566 176.094 -0.070 0.000 1.055 126 V CA 2.354 64.555 62.300 -0.164 0.000 1.049 126 V CB -0.660 30.832 31.823 -0.551 0.000 0.662 126 V HN 0.771 nan 8.190 nan 0.000 0.455 127 E N -0.150 120.040 120.200 -0.018 0.000 2.058 127 E HA -0.241 4.106 4.350 -0.004 0.000 0.194 127 E C 1.831 178.473 176.600 0.069 0.000 0.997 127 E CA 1.269 57.689 56.400 0.035 0.000 0.801 127 E CB -0.054 29.685 29.700 0.066 0.000 0.746 127 E HN 0.403 nan 8.360 nan 0.000 0.450 128 L N -0.429 120.870 121.223 0.126 0.000 2.622 128 L HA 0.134 4.471 4.340 -0.004 0.000 0.233 128 L C 1.568 178.511 176.870 0.122 0.000 1.156 128 L CA 1.433 56.367 54.840 0.156 0.000 0.866 128 L CB -0.039 42.195 42.059 0.291 0.000 0.980 128 L HN 0.409 nan 8.230 nan 0.000 0.448 129 G N -1.744 107.105 108.800 0.081 0.000 2.159 129 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.227 129 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.227 129 G C 0.553 175.490 174.900 0.062 0.000 0.986 129 G CA -0.035 45.099 45.100 0.056 0.000 0.651 129 G HN 0.643 nan 8.290 nan 0.000 0.523 130 A N -0.333 122.538 122.820 0.085 0.000 2.488 130 A HA 0.660 4.977 4.320 -0.004 0.000 0.249 130 A C 1.140 178.739 177.584 0.025 0.000 1.083 130 A CA 1.219 53.300 52.037 0.075 0.000 0.768 130 A CB 0.487 19.546 19.000 0.097 0.000 1.017 130 A HN 0.228 nan 8.150 nan 0.000 0.496 131 K N 0.465 120.873 120.400 0.014 0.000 2.354 131 K HA 0.167 4.485 4.320 -0.004 0.000 0.194 131 K C -0.080 176.499 176.600 -0.036 0.000 1.038 131 K CA 0.826 57.097 56.287 -0.027 0.000 1.052 131 K CB 0.591 33.067 32.500 -0.040 0.000 0.861 131 K HN 0.689 nan 8.250 nan 0.000 0.535 132 T N -0.170 114.390 114.554 0.010 0.000 2.841 132 T HA 0.311 4.659 4.350 -0.004 0.000 0.283 132 T C -1.656 173.068 174.700 0.039 0.000 1.000 132 T CA -0.515 61.606 62.100 0.035 0.000 0.977 132 T CB 1.307 70.222 68.868 0.078 0.000 0.979 132 T HN -0.051 nan 8.240 nan 0.000 0.446 133 Y N 2.899 123.188 120.300 -0.018 0.000 2.338 133 Y HA 0.576 5.123 4.550 -0.004 0.000 0.328 133 Y C -0.588 175.410 175.900 0.163 0.000 0.965 133 Y CA -0.767 57.358 58.100 0.042 0.000 1.208 133 Y CB 0.764 39.278 38.460 0.090 0.000 1.132 133 Y HN 0.426 nan 8.280 nan 0.000 0.469 134 V N 5.083 124.808 119.914 -0.316 0.000 2.686 134 V HA 0.696 4.814 4.120 -0.004 0.000 0.295 134 V C -0.135 175.969 176.094 0.015 0.000 1.057 134 V CA -0.317 61.937 62.300 -0.078 0.000 1.012 134 V CB 1.368 33.088 31.823 -0.173 0.000 1.006 134 V HN 0.864 nan 8.190 nan 0.000 0.477 135 A N 4.417 127.376 122.820 0.232 0.000 2.363 135 A HA 0.520 4.837 4.320 -0.004 0.000 0.296 135 A C -1.298 176.426 177.584 0.234 0.000 1.237 135 A CA -0.473 51.715 52.037 0.252 0.000 0.773 135 A CB 0.364 19.655 19.000 0.485 0.000 1.153 135 A HN 0.911 nan 8.150 nan 0.000 0.473 136 W N 3.786 125.074 121.300 -0.020 0.000 2.288 136 W HA 0.540 5.197 4.660 -0.005 0.000 0.325 136 W C 0.489 176.937 176.519 -0.119 0.000 1.019 136 W CA -1.091 56.224 57.345 -0.050 0.000 1.403 136 W CB 0.948 30.349 29.460 -0.098 0.000 1.226 136 W HN 0.731 nan 8.180 nan 0.000 0.391 137 G N 3.872 112.406 108.800 -0.442 0.000 3.213 137 G HA2 0.249 4.207 3.960 -0.004 0.000 0.263 137 G HA3 0.249 4.207 3.960 -0.004 0.000 0.263 137 G C 0.992 175.369 174.900 -0.872 0.000 0.829 137 G CA 0.021 44.764 45.100 -0.595 0.000 1.983 137 G HN 0.842 nan 8.290 nan 0.000 0.616 138 G N 0.958 108.794 108.800 -1.607 0.000 2.559 138 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.216 138 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.216 138 G C 1.610 176.088 174.900 -0.704 0.000 1.126 138 G CA 0.038 44.149 45.100 -1.648 0.000 0.778 138 G HN 0.415 nan 8.290 nan 0.000 0.543 139 R N 0.286 120.480 120.500 -0.510 0.000 2.432 139 R HA 0.149 4.486 4.340 -0.004 0.000 0.260 139 R C -0.341 175.838 176.300 -0.201 0.000 0.935 139 R CA -0.026 55.918 56.100 -0.260 0.000 1.080 139 R CB 0.484 30.688 30.300 -0.160 0.000 1.155 139 R HN 0.236 nan 8.270 nan 0.000 0.531 140 E N 1.202 121.253 120.200 -0.248 0.000 1.993 140 E HA 0.491 4.838 4.350 -0.004 0.000 0.271 140 E C 0.530 177.042 176.600 -0.147 0.000 1.008 140 E CA -0.245 56.048 56.400 -0.178 0.000 0.814 140 E CB 1.107 30.690 29.700 -0.196 0.000 1.098 140 E HN 0.331 nan 8.360 nan 0.000 0.407 141 G N 0.716 109.454 108.800 -0.105 0.000 2.512 141 G HA2 0.607 4.565 3.960 -0.004 0.000 0.181 141 G HA3 0.607 4.565 3.960 -0.004 0.000 0.181 141 G C -1.455 173.409 174.900 -0.060 0.000 1.173 141 G CA 0.086 45.135 45.100 -0.085 0.000 0.988 141 G HN 0.653 nan 8.290 nan 0.000 0.485 142 A N -1.676 121.113 122.820 -0.051 0.000 2.567 142 A HA 0.712 5.030 4.320 -0.004 0.000 0.291 142 A C -0.588 176.978 177.584 -0.029 0.000 1.048 142 A CA 0.205 52.221 52.037 -0.035 0.000 0.661 142 A CB 1.000 19.983 19.000 -0.029 0.000 1.288 142 A HN 0.563 nan 8.150 nan 0.000 0.424 143 E N 0.237 120.424 120.200 -0.021 0.000 2.481 143 E HA 0.265 4.613 4.350 -0.004 0.000 0.198 143 E C 0.142 176.735 176.600 -0.012 0.000 1.027 143 E CA 1.048 57.439 56.400 -0.015 0.000 0.900 143 E CB 0.613 30.307 29.700 -0.011 0.000 0.993 143 E HN 0.794 nan 8.360 nan 0.000 0.482 144 S N -2.486 113.206 115.700 -0.013 0.000 2.550 144 S HA 0.549 5.016 4.470 -0.004 0.000 0.270 144 S C 1.116 175.710 174.600 -0.010 0.000 1.145 144 S CA -0.621 57.573 58.200 -0.010 0.000 0.852 144 S CB 1.223 64.419 63.200 -0.007 0.000 1.119 144 S HN 0.010 nan 8.310 nan 0.000 0.465 145 G N 0.764 109.560 108.800 -0.008 0.000 2.442 145 G HA2 0.075 4.033 3.960 -0.004 0.000 0.219 145 G HA3 0.075 4.033 3.960 -0.004 0.000 0.219 145 G C 1.061 175.957 174.900 -0.006 0.000 1.141 145 G CA 0.850 45.946 45.100 -0.007 0.000 0.763 145 G HN 1.323 nan 8.290 nan 0.000 0.554 146 A N -0.024 122.793 122.820 -0.005 0.000 2.348 146 A HA 0.716 5.033 4.320 -0.004 0.000 0.224 146 A C 2.249 179.830 177.584 -0.005 0.000 1.227 146 A CA 1.104 53.139 52.037 -0.004 0.000 0.885 146 A CB 0.011 19.009 19.000 -0.003 0.000 0.933 146 A HN 0.546 nan 8.150 nan 0.000 0.506 147 A N -0.793 122.023 122.820 -0.007 0.000 2.067 147 A HA 0.283 4.601 4.320 -0.004 0.000 0.217 147 A C 0.876 178.455 177.584 -0.008 0.000 1.156 147 A CA 0.973 53.005 52.037 -0.008 0.000 0.683 147 A CB 0.017 19.011 19.000 -0.010 0.000 0.808 147 A HN 0.222 nan 8.150 nan 0.000 0.455 148 K N 0.387 120.781 120.400 -0.010 0.000 2.535 148 K HA 0.274 4.591 4.320 -0.004 0.000 0.250 148 K C -1.985 174.610 176.600 -0.008 0.000 0.948 148 K CA -0.470 55.811 56.287 -0.010 0.000 0.796 148 K CB 1.403 33.892 32.500 -0.019 0.000 1.216 148 K HN 0.111 nan 8.250 nan 0.000 0.432 149 D N 3.859 124.257 120.400 -0.003 0.000 2.313 149 D HA 0.103 4.740 4.640 -0.004 0.000 0.239 149 D C 0.599 176.898 176.300 -0.000 0.000 1.142 149 D CA -0.099 53.901 54.000 0.000 0.000 0.847 149 D CB 1.526 42.329 40.800 0.004 0.000 1.082 149 D HN 0.279 nan 8.370 nan 0.000 0.480 150 V N 5.408 125.321 119.914 -0.001 0.000 2.453 150 V HA -0.176 3.942 4.120 -0.004 0.000 0.247 150 V C 2.447 178.547 176.094 0.010 0.000 1.048 150 V CA 1.318 63.616 62.300 -0.004 0.000 1.049 150 V CB -0.336 31.482 31.823 -0.008 0.000 0.672 150 V HN 0.531 nan 8.190 nan 0.000 0.457 151 R N -0.066 120.444 120.500 0.018 0.000 2.096 151 R HA -0.108 4.230 4.340 -0.004 0.000 0.235 151 R C 2.143 178.462 176.300 0.031 0.000 1.127 151 R CA 1.431 57.548 56.100 0.029 0.000 0.968 151 R CB -0.544 29.771 30.300 0.027 0.000 0.861 151 R HN 0.428 nan 8.270 nan 0.000 0.440 152 V N 0.631 120.558 119.914 0.022 0.000 2.488 152 V HA -0.083 4.035 4.120 -0.004 0.000 0.246 152 V C 2.370 178.480 176.094 0.026 0.000 1.046 152 V CA 1.623 63.937 62.300 0.024 0.000 1.053 152 V CB -0.618 31.215 31.823 0.017 0.000 0.679 152 V HN 0.362 nan 8.190 nan 0.000 0.458 153 A N 0.110 122.939 122.820 0.016 0.000 1.978 153 A HA -0.144 4.173 4.320 -0.004 0.000 0.220 153 A C 2.217 179.812 177.584 0.019 0.000 1.170 153 A CA 1.726 53.769 52.037 0.010 0.000 0.636 153 A CB -0.508 18.487 19.000 -0.009 0.000 0.810 153 A HN 0.518 nan 8.150 nan 0.000 0.448 154 L N -0.911 120.329 121.223 0.029 0.000 2.109 154 L HA -0.121 4.217 4.340 -0.004 0.000 0.207 154 L C 1.995 178.950 176.870 0.143 0.000 1.086 154 L CA 1.053 55.932 54.840 0.066 0.000 0.760 154 L CB -0.539 41.572 42.059 0.087 0.000 0.910 154 L HN 0.254 nan 8.230 nan 0.000 0.437 155 D N -0.075 120.383 120.400 0.097 0.000 2.149 155 D HA -0.149 4.489 4.640 -0.004 0.000 0.198 155 D C 2.375 178.723 176.300 0.081 0.000 0.990 155 D CA 0.874 54.926 54.000 0.088 0.000 0.839 155 D CB -0.017 40.814 40.800 0.050 0.000 0.948 155 D HN 0.097 nan 8.370 nan 0.000 0.460 156 R N 0.106 120.642 120.500 0.061 0.000 2.073 156 R HA -0.061 4.276 4.340 -0.004 0.000 0.234 156 R C 2.272 178.600 176.300 0.048 0.000 1.134 156 R CA 0.599 56.722 56.100 0.038 0.000 0.952 156 R CB -0.940 29.377 30.300 0.028 0.000 0.850 156 R HN 0.281 nan 8.270 nan 0.000 0.433 157 M N 1.270 120.931 119.600 0.102 0.000 2.108 157 M HA -0.164 4.313 4.480 -0.004 0.000 0.261 157 M C 2.167 178.712 176.300 0.408 0.000 1.066 157 M CA 1.756 57.163 55.300 0.178 0.000 1.107 157 M CB -0.137 32.513 32.600 0.083 0.000 1.356 157 M HN -0.120 nan 8.290 nan 0.000 0.406 158 K N -0.042 120.633 120.400 0.459 0.000 2.097 158 K HA -0.232 4.086 4.320 -0.004 0.000 0.206 158 K C 1.953 178.620 176.600 0.113 0.000 1.049 158 K CA 1.838 58.310 56.287 0.309 0.000 0.933 158 K CB -0.316 32.283 32.500 0.164 0.000 0.717 158 K HN 0.614 nan 8.250 nan 0.000 0.442 159 E N -0.198 120.038 120.200 0.059 0.000 2.106 159 E HA -0.123 4.225 4.350 -0.004 0.000 0.192 159 E C 1.718 178.259 176.600 -0.097 0.000 0.984 159 E CA 0.832 57.224 56.400 -0.014 0.000 0.806 159 E CB -0.027 29.661 29.700 -0.020 0.000 0.750 159 E HN 0.377 nan 8.360 nan 0.000 0.458 160 A N 0.002 122.701 122.820 -0.202 0.000 2.015 160 A HA -0.110 4.207 4.320 -0.004 0.000 0.219 160 A C 1.709 178.954 177.584 -0.566 0.000 1.163 160 A CA 0.868 52.587 52.037 -0.530 0.000 0.646 160 A CB -0.485 17.946 19.000 -0.948 0.000 0.806 160 A HN 0.282 nan 8.150 nan 0.000 0.448 161 F N 0.128 119.955 119.950 -0.205 0.000 2.317 161 F HA 0.020 4.544 4.527 -0.005 0.000 0.293 161 F C 1.796 177.536 175.800 -0.100 0.000 1.085 161 F CA 0.988 58.881 58.000 -0.178 0.000 1.390 161 F CB -0.168 38.732 39.000 -0.168 0.000 1.077 161 F HN 0.158 nan 8.300 nan 0.000 0.517 162 D N -0.061 120.390 120.400 0.084 0.000 2.178 162 D HA -0.117 4.521 4.640 -0.004 0.000 0.201 162 D C 2.298 178.642 176.300 0.073 0.000 0.980 162 D CA 0.785 54.835 54.000 0.084 0.000 0.842 162 D CB -0.208 40.609 40.800 0.028 0.000 0.948 162 D HN 0.078 nan 8.370 nan 0.000 0.472 163 L N 0.419 121.638 121.223 -0.007 0.000 2.005 163 L HA -0.065 4.272 4.340 -0.004 0.000 0.207 163 L C 2.405 179.294 176.870 0.030 0.000 1.072 163 L CA 1.202 56.029 54.840 -0.022 0.000 0.744 163 L CB -1.022 40.965 42.059 -0.120 0.000 0.895 163 L HN 0.089 nan 8.230 nan 0.000 0.433 164 L N -1.199 120.009 121.223 -0.024 0.000 2.083 164 L HA -0.146 4.191 4.340 -0.004 0.000 0.209 164 L C 2.458 179.511 176.870 0.305 0.000 1.083 164 L CA 1.304 56.194 54.840 0.083 0.000 0.752 164 L CB -1.241 40.709 42.059 -0.183 0.000 0.899 164 L HN 0.405 nan 8.230 nan 0.000 0.433 165 G N -0.471 108.519 108.800 0.317 0.000 2.432 165 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.219 165 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.219 165 G C 1.480 176.522 174.900 0.236 0.000 1.135 165 G CA 0.767 46.099 45.100 0.387 0.000 0.767 165 G HN 0.311 nan 8.290 nan 0.000 0.550 166 E N -0.324 119.984 120.200 0.180 0.000 2.072 166 E HA -0.113 4.234 4.350 -0.004 0.000 0.190 166 E C 2.016 178.676 176.600 0.100 0.000 0.982 166 E CA 0.696 57.164 56.400 0.113 0.000 0.803 166 E CB -0.486 29.268 29.700 0.090 0.000 0.755 166 E HN 0.480 nan 8.360 nan 0.000 0.453 167 Y N 0.459 120.786 120.300 0.045 0.000 2.224 167 Y HA -0.179 4.369 4.550 -0.004 0.000 0.289 167 Y C 1.990 177.875 175.900 -0.025 0.000 1.146 167 Y CA 1.811 59.917 58.100 0.009 0.000 1.182 167 Y CB -0.266 38.211 38.460 0.029 0.000 0.983 167 Y HN 0.076 nan 8.280 nan 0.000 0.524 168 V N -3.366 116.551 119.914 0.005 0.000 2.453 168 V HA -0.183 3.934 4.120 -0.004 0.000 0.247 168 V C 2.045 178.021 176.094 -0.197 0.000 1.048 168 V CA 2.266 64.505 62.300 -0.101 0.000 1.049 168 V CB -1.549 30.349 31.823 0.124 0.000 0.672 168 V HN 0.385 nan 8.190 nan 0.000 0.457 169 T N 1.749 116.251 114.554 -0.087 0.000 2.720 169 T HA -0.172 4.175 4.350 -0.004 0.000 0.268 169 T C 2.168 176.779 174.700 -0.149 0.000 1.037 169 T CA 2.374 64.423 62.100 -0.084 0.000 1.144 169 T CB -0.443 68.417 68.868 -0.013 0.000 0.864 169 T HN 0.889 nan 8.240 nan 0.000 0.444 170 S N 1.076 116.656 115.700 -0.200 0.000 2.395 170 S HA -0.053 4.415 4.470 -0.004 0.000 0.225 170 S C 1.900 176.307 174.600 -0.321 0.000 1.027 170 S CA 0.419 58.492 58.200 -0.212 0.000 0.965 170 S CB -0.258 62.838 63.200 -0.174 0.000 0.812 170 S HN 0.268 nan 8.310 nan 0.000 0.482 171 Q N 1.089 120.550 119.800 -0.564 0.000 2.472 171 Q HA 0.234 4.572 4.340 -0.004 0.000 0.208 171 Q C 1.471 177.135 176.000 -0.560 0.000 0.958 171 Q CA 0.680 56.052 55.803 -0.718 0.000 0.932 171 Q CB -0.893 26.994 28.738 -1.418 0.000 1.007 171 Q HN 0.828 nan 8.270 nan 0.000 0.508 172 G N 0.999 109.576 108.800 -0.371 0.000 2.249 172 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.273 172 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.273 172 G C -0.419 174.427 174.900 -0.091 0.000 1.036 172 G CA 0.113 45.099 45.100 -0.189 0.000 0.824 172 G HN 0.193 nan 8.290 nan 0.000 0.504 173 Y N -0.446 119.791 120.300 -0.106 0.000 2.357 173 Y HA 0.397 4.944 4.550 -0.004 0.000 0.340 173 Y C 1.276 177.120 175.900 -0.094 0.000 1.260 173 Y CA -0.986 57.059 58.100 -0.091 0.000 1.425 173 Y CB 0.692 39.095 38.460 -0.095 0.000 1.326 173 Y HN 0.139 nan 8.280 nan 0.000 0.580 174 D N -0.222 120.227 120.400 0.081 0.000 2.395 174 D HA -0.007 4.631 4.640 -0.004 0.000 0.226 174 D C -0.024 176.235 176.300 -0.068 0.000 1.146 174 D CA 0.134 54.126 54.000 -0.014 0.000 0.830 174 D CB -0.097 40.688 40.800 -0.025 0.000 0.958 174 D HN 0.446 nan 8.370 nan 0.000 0.501 175 T N 0.273 114.779 114.554 -0.079 0.000 2.869 175 T HA 0.357 4.705 4.350 -0.004 0.000 0.295 175 T C -0.119 174.398 174.700 -0.305 0.000 0.987 175 T CA -0.517 61.480 62.100 -0.172 0.000 1.109 175 T CB 0.483 69.246 68.868 -0.174 0.000 0.932 175 T HN -0.060 nan 8.240 nan 0.000 0.518 176 R N 2.815 123.148 120.500 -0.278 0.000 2.732 176 R HA 0.516 4.854 4.340 -0.004 0.000 0.278 176 R C -1.077 175.123 176.300 -0.167 0.000 0.976 176 R CA -0.770 55.180 56.100 -0.249 0.000 0.963 176 R CB 0.771 30.984 30.300 -0.144 0.000 1.150 176 R HN 0.525 nan 8.270 nan 0.000 0.478 177 F N 0.169 120.265 119.950 0.243 0.000 2.421 177 F HA 0.618 5.142 4.527 -0.004 0.000 0.337 177 F C 0.479 176.473 175.800 0.324 0.000 1.105 177 F CA -0.862 57.330 58.000 0.319 0.000 1.049 177 F CB 1.755 40.979 39.000 0.374 0.000 1.139 177 F HN 0.472 nan 8.300 nan 0.000 0.479 178 A N 4.661 127.753 122.820 0.454 0.000 2.304 178 A HA 0.745 5.063 4.320 -0.004 0.000 0.314 178 A C -0.704 177.026 177.584 0.243 0.000 1.187 178 A CA -0.575 51.630 52.037 0.280 0.000 0.810 178 A CB 0.294 19.454 19.000 0.267 0.000 1.183 178 A HN 0.752 nan 8.150 nan 0.000 0.487 179 I N 1.912 122.581 120.570 0.166 0.000 2.325 179 I HA 0.180 4.348 4.170 -0.004 0.000 0.291 179 I C 0.551 176.770 176.117 0.170 0.000 1.019 179 I CA 0.002 61.403 61.300 0.169 0.000 1.302 179 I CB 1.417 39.453 38.000 0.061 0.000 1.401 179 I HN 0.770 nan 8.210 nan 0.000 0.485 180 E N 9.309 129.645 120.200 0.228 0.000 1.963 180 E HA 0.286 4.634 4.350 -0.004 0.000 0.274 180 E C -2.323 174.482 176.600 0.342 0.000 1.061 180 E CA -1.963 54.602 56.400 0.274 0.000 0.847 180 E CB 0.752 30.628 29.700 0.293 0.000 1.083 180 E HN 0.251 nan 8.360 nan 0.000 0.402 181 P HA 0.203 nan 4.420 nan 0.000 0.278 181 P C -1.237 176.230 177.300 0.279 0.000 1.238 181 P CA -0.404 62.833 63.100 0.228 0.000 0.794 181 P CB 1.084 32.889 31.700 0.176 0.000 0.955 182 K N 2.772 123.236 120.400 0.107 0.000 2.561 182 K HA 0.338 4.656 4.320 -0.004 0.000 0.254 182 K C -2.453 174.097 176.600 -0.083 0.000 0.942 182 K CA -1.709 54.507 56.287 -0.117 0.000 0.818 182 K CB 2.244 34.606 32.500 -0.229 0.000 1.306 182 K HN 0.017 nan 8.250 nan 0.000 0.435 183 P HA -0.097 nan 4.420 nan 0.000 0.219 183 P C -0.705 176.554 177.300 -0.069 0.000 1.150 183 P CA 0.804 63.862 63.100 -0.070 0.000 0.814 183 P CB 0.121 31.796 31.700 -0.041 0.000 0.787 184 N N -2.669 115.992 118.700 -0.065 0.000 3.348 184 N HA 0.086 4.824 4.740 -0.004 0.000 0.233 184 N C -1.486 174.013 175.510 -0.018 0.000 1.440 184 N CA -0.472 52.554 53.050 -0.039 0.000 0.887 184 N CB 0.779 39.252 38.487 -0.024 0.000 1.410 184 N HN -0.253 nan 8.380 nan 0.000 0.502 185 E N 0.128 120.334 120.200 0.011 0.000 7.230 185 E HA -0.062 4.286 4.350 -0.004 0.000 0.212 185 E C -2.328 174.336 176.600 0.106 0.000 0.998 185 E CA 0.012 56.441 56.400 0.047 0.000 1.594 185 E CB -0.091 29.640 29.700 0.051 0.000 0.917 185 E HN 0.655 nan 8.360 nan 0.000 0.275 186 P HA 0.054 nan 4.420 nan 0.000 0.245 186 P C 0.470 177.773 177.300 0.005 0.000 1.199 186 P CA 0.173 63.301 63.100 0.046 0.000 0.807 186 P CB 0.397 32.135 31.700 0.062 0.000 1.002 187 R N 0.177 120.660 120.500 -0.029 0.000 2.615 187 R HA 0.329 4.667 4.340 -0.004 0.000 0.270 187 R C 1.931 178.215 176.300 -0.028 0.000 1.081 187 R CA 0.255 56.331 56.100 -0.040 0.000 1.154 187 R CB -0.964 29.292 30.300 -0.074 0.000 1.063 187 R HN 0.023 nan 8.270 nan 0.000 0.519 188 G N 0.431 109.217 108.800 -0.025 0.000 2.408 188 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.217 188 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.217 188 G C -0.085 174.798 174.900 -0.027 0.000 1.150 188 G CA 0.684 45.774 45.100 -0.017 0.000 0.776 188 G HN 0.467 nan 8.290 nan 0.000 0.542 189 D N -0.521 119.854 120.400 -0.042 0.000 2.936 189 D HA 0.400 5.037 4.640 -0.004 0.000 0.238 189 D C -0.744 175.510 176.300 -0.076 0.000 1.248 189 D CA -0.364 53.602 54.000 -0.057 0.000 0.903 189 D CB 2.378 43.145 40.800 -0.055 0.000 1.544 189 D HN 0.000 nan 8.370 nan 0.000 0.543 190 I N 2.122 122.637 120.570 -0.091 0.000 2.428 190 I HA 0.278 4.445 4.170 -0.004 0.000 0.296 190 I C 0.525 176.564 176.117 -0.129 0.000 0.985 190 I CA -0.757 60.475 61.300 -0.115 0.000 1.260 190 I CB 1.399 39.332 38.000 -0.112 0.000 1.389 190 I HN 0.119 nan 8.210 nan 0.000 0.484 191 L N 5.971 127.110 121.223 -0.139 0.000 2.452 191 L HA 0.251 4.588 4.340 -0.004 0.000 0.267 191 L C 0.169 176.945 176.870 -0.157 0.000 1.188 191 L CA -0.677 54.073 54.840 -0.149 0.000 0.821 191 L CB 0.246 42.216 42.059 -0.149 0.000 1.102 191 L HN 0.513 nan 8.230 nan 0.000 0.470 192 L N 2.053 123.179 121.223 -0.162 0.000 3.671 192 L HA -0.165 4.173 4.340 -0.004 0.000 0.609 192 L C -1.685 175.135 176.870 -0.084 0.000 1.251 192 L CA -0.498 54.285 54.840 -0.095 0.000 0.934 192 L CB -1.058 40.941 42.059 -0.100 0.000 1.496 192 L HN 0.608 nan 8.230 nan 0.000 0.854 193 P HA -0.039 nan 4.420 nan 0.000 0.231 193 P C 0.690 177.979 177.300 -0.019 0.000 1.168 193 P CA 1.461 64.463 63.100 -0.164 0.000 0.779 193 P CB 0.361 31.894 31.700 -0.279 0.000 0.844 194 T N -5.463 109.157 114.554 0.110 0.000 2.864 194 T HA 0.306 4.654 4.350 -0.004 0.000 0.299 194 T C 0.904 175.738 174.700 0.224 0.000 1.166 194 T CA -0.648 61.586 62.100 0.222 0.000 1.007 194 T CB 1.454 70.494 68.868 0.287 0.000 1.219 194 T HN -0.304 nan 8.240 nan 0.000 0.506 195 V N 1.882 121.896 119.914 0.166 0.000 2.428 195 V HA -0.130 3.988 4.120 -0.004 0.000 0.255 195 V C 2.727 178.871 176.094 0.082 0.000 1.080 195 V CA 2.901 65.266 62.300 0.107 0.000 1.083 195 V CB -1.245 30.611 31.823 0.055 0.000 0.665 195 V HN 1.097 nan 8.190 nan 0.000 0.461 196 G N -1.512 107.328 108.800 0.067 0.000 2.404 196 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.215 196 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.215 196 G C 1.251 176.116 174.900 -0.058 0.000 1.174 196 G CA 1.076 46.152 45.100 -0.039 0.000 0.780 196 G HN 0.632 nan 8.290 nan 0.000 0.537 197 H N 0.732 119.828 119.070 0.043 0.000 2.353 197 H HA 0.176 4.729 4.556 -0.004 0.000 0.300 197 H C 2.854 178.230 175.328 0.080 0.000 1.090 197 H CA 1.416 57.493 56.048 0.049 0.000 1.327 197 H CB -0.129 29.648 29.762 0.026 0.000 1.383 197 H HN 0.406 nan 8.280 nan 0.000 0.508 198 A N 0.711 123.644 122.820 0.187 0.000 1.898 198 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 198 A C 2.094 179.755 177.584 0.128 0.000 1.181 198 A CA 1.197 53.329 52.037 0.159 0.000 0.620 198 A CB -0.567 18.503 19.000 0.118 0.000 0.819 198 A HN 0.192 nan 8.150 nan 0.000 0.442 199 L N -0.218 121.047 121.223 0.070 0.000 1.989 199 L HA -0.171 4.166 4.340 -0.004 0.000 0.211 199 L C 3.016 179.904 176.870 0.029 0.000 1.071 199 L CA 2.064 56.923 54.840 0.031 0.000 0.749 199 L CB -1.390 40.684 42.059 0.025 0.000 0.890 199 L HN 0.417 nan 8.230 nan 0.000 0.431 200 A N -1.365 121.480 122.820 0.042 0.000 1.933 200 A HA -0.279 4.038 4.320 -0.004 0.000 0.218 200 A C 2.289 179.908 177.584 0.058 0.000 1.175 200 A CA 1.726 53.785 52.037 0.037 0.000 0.628 200 A CB -0.977 18.041 19.000 0.029 0.000 0.814 200 A HN 0.418 nan 8.150 nan 0.000 0.444 201 F N 0.555 120.485 119.950 -0.033 0.000 2.186 201 F HA -0.106 4.419 4.527 -0.004 0.000 0.299 201 F C 1.834 177.564 175.800 -0.117 0.000 1.090 201 F CA 1.472 59.439 58.000 -0.054 0.000 1.307 201 F CB -0.258 38.718 39.000 -0.039 0.000 1.019 201 F HN 0.170 nan 8.300 nan 0.000 0.489 202 I N 0.488 120.899 120.570 -0.265 0.000 2.361 202 I HA -0.248 3.920 4.170 -0.004 0.000 0.251 202 I C 2.034 177.962 176.117 -0.315 0.000 1.133 202 I CA 1.168 62.230 61.300 -0.396 0.000 1.413 202 I CB -0.489 37.414 38.000 -0.163 0.000 1.073 202 I HN 0.124 nan 8.210 nan 0.000 0.424 203 E N 0.696 120.785 120.200 -0.184 0.000 2.338 203 E HA -0.129 4.219 4.350 -0.004 0.000 0.197 203 E C 1.559 178.066 176.600 -0.155 0.000 1.007 203 E CA 0.642 56.969 56.400 -0.122 0.000 0.849 203 E CB -0.062 29.602 29.700 -0.061 0.000 0.774 203 E HN 0.405 nan 8.360 nan 0.000 0.506 204 R N 0.141 120.490 120.500 -0.253 0.000 2.393 204 R HA 0.258 4.596 4.340 -0.004 0.000 0.244 204 R C 0.765 176.874 176.300 -0.319 0.000 0.920 204 R CA -0.159 55.802 56.100 -0.232 0.000 1.076 204 R CB -0.249 29.940 30.300 -0.185 0.000 1.119 204 R HN 0.124 nan 8.270 nan 0.000 0.524 205 L N 0.801 121.763 121.223 -0.436 0.000 2.418 205 L HA 0.136 4.474 4.340 -0.004 0.000 0.265 205 L C 2.025 178.794 176.870 -0.169 0.000 1.143 205 L CA -0.341 54.255 54.840 -0.407 0.000 0.809 205 L CB 0.742 42.368 42.059 -0.721 0.000 1.124 205 L HN -0.003 nan 8.230 nan 0.000 0.456 206 E N 1.732 121.886 120.200 -0.076 0.000 2.114 206 E HA -0.195 4.153 4.350 -0.004 0.000 0.199 206 E C 0.438 177.073 176.600 0.057 0.000 1.008 206 E CA 1.628 58.031 56.400 0.004 0.000 0.810 206 E CB 0.190 29.911 29.700 0.035 0.000 0.739 206 E HN 0.450 nan 8.360 nan 0.000 0.456 207 R N -0.347 120.245 120.500 0.153 0.000 2.724 207 R HA 0.187 4.525 4.340 -0.004 0.000 0.284 207 R C -2.039 174.447 176.300 0.310 0.000 1.481 207 R CA -1.344 54.877 56.100 0.202 0.000 1.652 207 R CB 1.082 31.510 30.300 0.214 0.000 1.175 207 R HN -0.011 nan 8.270 nan 0.000 0.613 208 P HA -0.250 nan 4.420 nan 0.000 0.219 208 P C 1.189 178.664 177.300 0.292 0.000 1.146 208 P CA 1.060 64.292 63.100 0.219 0.000 0.808 208 P CB 0.296 32.032 31.700 0.060 0.000 0.779 209 E N 0.361 120.677 120.200 0.193 0.000 2.265 209 E HA -0.163 4.185 4.350 -0.004 0.000 0.196 209 E C 1.549 178.248 176.600 0.165 0.000 0.996 209 E CA 1.119 57.616 56.400 0.161 0.000 0.832 209 E CB -1.242 28.515 29.700 0.095 0.000 0.756 209 E HN 0.322 nan 8.360 nan 0.000 0.491 210 L N -0.188 121.063 121.223 0.047 0.000 2.599 210 L HA 0.074 4.411 4.340 -0.004 0.000 0.230 210 L C 0.137 176.907 176.870 -0.167 0.000 1.141 210 L CA 0.252 54.986 54.840 -0.177 0.000 0.877 210 L CB -0.153 41.633 42.059 -0.455 0.000 1.009 210 L HN -0.008 nan 8.230 nan 0.000 0.447 211 Y N -0.916 119.556 120.300 0.286 0.000 2.391 211 Y HA 0.658 5.205 4.550 -0.004 0.000 0.341 211 Y C 0.604 176.283 175.900 -0.368 0.000 0.965 211 Y CA -0.833 57.332 58.100 0.108 0.000 1.067 211 Y CB 1.639 40.085 38.460 -0.024 0.000 1.199 211 Y HN -0.148 nan 8.280 nan 0.000 0.450 212 G N 0.863 109.255 108.800 -0.680 0.000 3.222 212 G HA2 0.694 4.652 3.960 -0.004 0.000 0.263 212 G HA3 0.694 4.652 3.960 -0.004 0.000 0.263 212 G C -1.041 173.630 174.900 -0.381 0.000 1.312 212 G CA -0.771 43.666 45.100 -1.106 0.000 0.934 212 G HN 0.633 nan 8.290 nan 0.000 0.577 213 V N -2.118 117.645 119.914 -0.253 0.000 2.994 213 V HA 0.773 4.891 4.120 -0.004 0.000 0.318 213 V C -0.616 175.524 176.094 0.075 0.000 1.085 213 V CA -1.205 61.079 62.300 -0.027 0.000 0.998 213 V CB 2.004 33.831 31.823 0.006 0.000 1.063 213 V HN 0.573 nan 8.190 nan 0.000 0.447 214 N N 1.926 120.707 118.700 0.136 0.000 2.841 214 N HA 0.516 5.254 4.740 -0.004 0.000 0.257 214 N C -2.947 172.665 175.510 0.170 0.000 1.396 214 N CA -1.895 51.270 53.050 0.192 0.000 0.823 214 N CB 1.024 39.625 38.487 0.190 0.000 1.162 214 N HN 0.498 nan 8.380 nan 0.000 0.503 215 P HA 0.047 nan 4.420 nan 0.000 0.268 215 P C -0.825 176.620 177.300 0.242 0.000 1.208 215 P CA 0.302 63.541 63.100 0.232 0.000 0.777 215 P CB 0.607 32.415 31.700 0.180 0.000 0.875 216 E N 1.142 121.439 120.200 0.161 0.000 2.246 216 E HA 0.206 4.553 4.350 -0.004 0.000 0.266 216 E C 0.519 176.879 176.600 -0.399 0.000 0.880 216 E CA -0.684 55.587 56.400 -0.215 0.000 0.762 216 E CB 1.265 30.479 29.700 -0.809 0.000 1.180 216 E HN -0.014 nan 8.360 nan 0.000 0.416 217 V N 3.953 123.363 119.914 -0.839 0.000 2.231 217 V HA -0.290 3.827 4.120 -0.004 0.000 0.250 217 V C 1.985 177.737 176.094 -0.570 0.000 1.058 217 V CA 2.662 64.167 62.300 -1.326 0.000 1.022 217 V CB -0.670 30.743 31.823 -0.684 0.000 0.640 217 V HN 0.919 nan 8.190 nan 0.000 0.445 218 G N -2.034 106.590 108.800 -0.292 0.000 2.432 218 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.219 218 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.219 218 G C 1.263 176.174 174.900 0.019 0.000 1.135 218 G CA 0.933 45.960 45.100 -0.120 0.000 0.767 218 G HN 0.674 nan 8.290 nan 0.000 0.550 219 H N 0.238 119.245 119.070 -0.105 0.000 2.267 219 H HA -0.070 4.483 4.556 -0.004 0.000 0.297 219 H C 2.508 177.852 175.328 0.027 0.000 1.080 219 H CA 1.137 57.169 56.048 -0.028 0.000 1.278 219 H CB 0.260 30.032 29.762 0.016 0.000 1.365 219 H HN 0.257 nan 8.280 nan 0.000 0.489 220 E N 0.856 121.198 120.200 0.236 0.000 2.208 220 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 220 E C 2.021 178.701 176.600 0.132 0.000 0.988 220 E CA 0.713 57.246 56.400 0.222 0.000 0.828 220 E CB -0.090 29.831 29.700 0.368 0.000 0.763 220 E HN 0.637 nan 8.360 nan 0.000 0.478 221 Q N -0.330 119.513 119.800 0.071 0.000 2.378 221 Q HA 0.097 4.434 4.340 -0.004 0.000 0.205 221 Q C 1.867 177.871 176.000 0.007 0.000 0.954 221 Q CA 0.392 56.211 55.803 0.027 0.000 0.901 221 Q CB -0.053 28.674 28.738 -0.018 0.000 0.981 221 Q HN 0.240 nan 8.270 nan 0.000 0.483 222 M N -0.419 119.185 119.600 0.007 0.000 2.557 222 M HA -0.032 4.446 4.480 -0.004 0.000 0.259 222 M C 1.498 177.802 176.300 0.006 0.000 1.086 222 M CA 0.770 56.065 55.300 -0.008 0.000 1.096 222 M CB 0.310 32.896 32.600 -0.024 0.000 1.424 222 M HN 0.099 nan 8.290 nan 0.000 0.488 223 A N -0.353 122.483 122.820 0.027 0.000 2.423 223 A HA 0.523 4.841 4.320 -0.004 0.000 0.246 223 A C 1.548 179.150 177.584 0.031 0.000 1.278 223 A CA 0.332 52.387 52.037 0.031 0.000 0.903 223 A CB -0.637 18.393 19.000 0.050 0.000 0.997 223 A HN 0.561 nan 8.150 nan 0.000 0.510 224 G N -0.430 108.384 108.800 0.023 0.000 2.203 224 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.263 224 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.263 224 G C 0.121 175.033 174.900 0.019 0.000 1.012 224 G CA 0.752 45.860 45.100 0.015 0.000 0.749 224 G HN 0.485 nan 8.290 nan 0.000 0.512 225 L N -0.138 121.110 121.223 0.043 0.000 2.379 225 L HA 0.367 4.704 4.340 -0.004 0.000 0.269 225 L C 0.753 177.655 176.870 0.053 0.000 1.084 225 L CA -1.091 53.778 54.840 0.048 0.000 0.802 225 L CB 0.965 43.073 42.059 0.082 0.000 1.175 225 L HN 0.134 nan 8.230 nan 0.000 0.448 226 N N 1.373 120.074 118.700 0.000 0.000 2.399 226 N HA -0.053 4.684 4.740 -0.004 0.000 0.259 226 N C 0.527 176.100 175.510 0.105 0.000 1.160 226 N CA 0.201 53.234 53.050 -0.029 0.000 0.946 226 N CB 0.447 38.739 38.487 -0.324 0.000 1.156 226 N HN 0.503 nan 8.380 nan 0.000 0.489 227 F N 6.965 126.928 119.950 0.022 0.000 2.075 227 F HA 0.033 4.558 4.527 -0.004 0.000 0.297 227 F C -0.857 174.991 175.800 0.080 0.000 1.113 227 F CA 1.050 59.084 58.000 0.056 0.000 1.218 227 F CB -0.946 38.092 39.000 0.064 0.000 0.984 227 F HN 0.478 nan 8.300 nan 0.000 0.472 228 P HA -0.214 nan 4.420 nan 0.000 0.217 228 P C 1.376 178.712 177.300 0.059 0.000 1.151 228 P CA 2.085 65.232 63.100 0.079 0.000 0.849 228 P CB -0.326 31.503 31.700 0.215 0.000 0.787 229 H N -1.503 117.521 119.070 -0.077 0.000 2.321 229 H HA -0.062 4.492 4.556 -0.003 0.000 0.300 229 H C 2.214 177.463 175.328 -0.132 0.000 1.087 229 H CA 1.089 57.074 56.048 -0.106 0.000 1.319 229 H CB -0.614 29.096 29.762 -0.088 0.000 1.379 229 H HN 0.174 nan 8.280 nan 0.000 0.501 230 G N 1.383 110.171 108.800 -0.020 0.000 2.421 230 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.216 230 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.216 230 G C 1.600 176.391 174.900 -0.181 0.000 1.171 230 G CA 0.623 45.664 45.100 -0.098 0.000 0.775 230 G HN 0.168 nan 8.290 nan 0.000 0.543 231 I N 2.094 122.470 120.570 -0.322 0.000 2.208 231 I HA -0.150 4.017 4.170 -0.004 0.000 0.245 231 I C 3.278 179.304 176.117 -0.151 0.000 1.097 231 I CA 1.056 62.168 61.300 -0.313 0.000 1.363 231 I CB -1.430 36.313 38.000 -0.428 0.000 1.051 231 I HN 0.262 nan 8.210 nan 0.000 0.413 232 A N 0.066 122.816 122.820 -0.116 0.000 1.917 232 A HA -0.297 4.021 4.320 -0.004 0.000 0.219 232 A C 2.367 179.925 177.584 -0.043 0.000 1.182 232 A CA 2.113 54.106 52.037 -0.073 0.000 0.633 232 A CB -0.820 18.107 19.000 -0.123 0.000 0.819 232 A HN 0.559 nan 8.150 nan 0.000 0.448 233 Q N -0.888 118.864 119.800 -0.080 0.000 2.167 233 Q HA -0.040 4.297 4.340 -0.004 0.000 0.202 233 Q C 2.152 178.193 176.000 0.067 0.000 0.970 233 Q CA 1.239 57.023 55.803 -0.031 0.000 0.855 233 Q CB -0.311 28.374 28.738 -0.088 0.000 0.911 233 Q HN 0.630 nan 8.270 nan 0.000 0.438 234 A N 0.675 123.497 122.820 0.004 0.000 1.902 234 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 234 A C 1.999 179.619 177.584 0.059 0.000 1.181 234 A CA 1.022 53.067 52.037 0.013 0.000 0.623 234 A CB -0.641 18.331 19.000 -0.047 0.000 0.818 234 A HN 0.438 nan 8.150 nan 0.000 0.443 235 L N -2.650 118.608 121.223 0.057 0.000 2.017 235 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 235 L C 2.544 179.508 176.870 0.157 0.000 1.073 235 L CA 1.785 56.680 54.840 0.092 0.000 0.745 235 L CB -0.548 41.550 42.059 0.065 0.000 0.894 235 L HN 0.752 nan 8.230 nan 0.000 0.432 236 W N 0.805 122.091 121.300 -0.024 0.000 2.338 236 W HA -0.241 4.417 4.660 -0.004 0.000 0.304 236 W C 2.449 178.962 176.519 -0.009 0.000 1.212 236 W CA 1.837 59.170 57.345 -0.020 0.000 1.264 236 W CB -0.070 29.369 29.460 -0.036 0.000 1.142 236 W HN 0.106 nan 8.180 nan 0.000 0.512 237 A N 0.007 122.966 122.820 0.231 0.000 2.066 237 A HA 0.234 4.551 4.320 -0.004 0.000 0.218 237 A C 1.770 179.361 177.584 0.011 0.000 1.157 237 A CA 1.375 53.454 52.037 0.070 0.000 0.670 237 A CB -1.234 17.839 19.000 0.120 0.000 0.804 237 A HN 0.966 nan 8.150 nan 0.000 0.453 238 G N -0.993 107.838 108.800 0.052 0.000 2.212 238 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.255 238 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.255 238 G C 0.275 175.265 174.900 0.149 0.000 1.062 238 G CA 0.458 45.609 45.100 0.085 0.000 0.815 238 G HN 0.316 nan 8.290 nan 0.000 0.497 239 K N -0.798 119.661 120.400 0.099 0.000 2.536 239 K HA 0.277 4.594 4.320 -0.004 0.000 0.203 239 K C 0.552 177.145 176.600 -0.011 0.000 1.063 239 K CA -0.517 55.759 56.287 -0.017 0.000 1.063 239 K CB 0.705 33.131 32.500 -0.124 0.000 0.843 239 K HN 0.386 nan 8.250 nan 0.000 0.521 240 L N 2.106 123.415 121.223 0.144 0.000 2.375 240 L HA 0.221 4.558 4.340 -0.004 0.000 0.276 240 L C 0.406 177.511 176.870 0.391 0.000 1.162 240 L CA 0.053 54.975 54.840 0.137 0.000 0.991 240 L CB -0.322 41.736 42.059 -0.002 0.000 1.315 240 L HN -0.065 nan 8.230 nan 0.000 0.431 241 F N 2.034 122.071 119.950 0.144 0.000 2.335 241 F HA 0.135 4.659 4.527 -0.004 0.000 0.296 241 F C 1.311 177.286 175.800 0.291 0.000 1.091 241 F CA 0.287 58.403 58.000 0.194 0.000 1.399 241 F CB -0.422 38.674 39.000 0.161 0.000 1.067 241 F HN 0.501 nan 8.300 nan 0.000 0.520 242 H N -1.759 117.505 119.070 0.323 0.000 2.990 242 H HA 0.500 5.054 4.556 -0.004 0.000 0.336 242 H C -1.373 174.023 175.328 0.112 0.000 1.306 242 H CA -0.746 55.450 56.048 0.247 0.000 1.118 242 H CB 2.310 32.181 29.762 0.183 0.000 1.856 242 H HN -0.074 nan 8.280 nan 0.000 0.538 243 I N 2.100 122.670 120.570 -0.001 0.000 2.722 243 I HA 0.142 4.310 4.170 -0.004 0.000 0.292 243 I C -1.519 174.641 176.117 0.072 0.000 1.267 243 I CA -0.572 60.737 61.300 0.016 0.000 1.036 243 I CB 2.113 39.989 38.000 -0.208 0.000 1.281 243 I HN 0.461 nan 8.210 nan 0.000 0.423 244 D N 7.456 127.928 120.400 0.120 0.000 2.303 244 D HA 0.549 5.186 4.640 -0.004 0.000 0.236 244 D C -0.955 175.296 176.300 -0.082 0.000 1.068 244 D CA 0.096 54.127 54.000 0.051 0.000 0.830 244 D CB 1.801 42.632 40.800 0.052 0.000 1.109 244 D HN 0.294 nan 8.370 nan 0.000 0.496 245 L N 3.532 124.643 121.223 -0.187 0.000 2.313 245 L HA 0.561 4.899 4.340 -0.004 0.000 0.283 245 L C 0.124 177.104 176.870 0.183 0.000 1.013 245 L CA -0.783 54.000 54.840 -0.096 0.000 0.816 245 L CB 1.054 42.825 42.059 -0.479 0.000 1.236 245 L HN 0.409 nan 8.230 nan 0.000 0.419 246 N N 1.572 120.433 118.700 0.267 0.000 3.449 246 N HA 0.603 5.341 4.740 -0.004 0.000 0.312 246 N C -0.929 174.653 175.510 0.120 0.000 1.557 246 N CA -0.576 52.617 53.050 0.240 0.000 0.864 246 N CB 1.082 39.638 38.487 0.116 0.000 1.799 246 N HN 0.480 nan 8.380 nan 0.000 0.554 247 G N -1.464 107.348 108.800 0.020 0.000 2.524 247 G HA2 0.566 4.523 3.960 -0.004 0.000 0.310 247 G HA3 0.566 4.523 3.960 -0.004 0.000 0.310 247 G C -1.710 173.139 174.900 -0.086 0.000 1.279 247 G CA -0.304 44.754 45.100 -0.071 0.000 0.974 247 G HN 0.640 nan 8.290 nan 0.000 0.484 248 Q N -0.338 119.396 119.800 -0.109 0.000 2.268 248 Q HA 0.476 4.813 4.340 -0.004 0.000 0.266 248 Q C 0.072 176.009 176.000 -0.105 0.000 1.006 248 Q CA -0.552 55.179 55.803 -0.120 0.000 0.824 248 Q CB 1.814 30.482 28.738 -0.117 0.000 1.306 248 Q HN 0.619 nan 8.270 nan 0.000 0.424 249 S N 1.581 117.218 115.700 -0.105 0.000 2.573 249 S HA 0.699 5.167 4.470 -0.004 0.000 0.244 249 S C 0.545 175.108 174.600 -0.061 0.000 0.984 249 S CA 0.201 58.356 58.200 -0.075 0.000 1.001 249 S CB -0.080 63.084 63.200 -0.059 0.000 0.788 249 S HN 1.093 nan 8.310 nan 0.000 0.456 250 G N 0.826 109.587 108.800 -0.065 0.000 2.369 250 G HA2 0.205 4.162 3.960 -0.004 0.000 0.293 250 G HA3 0.205 4.162 3.960 -0.004 0.000 0.293 250 G C -1.409 173.463 174.900 -0.046 0.000 1.301 250 G CA -1.114 43.960 45.100 -0.043 0.000 0.913 250 G HN 0.321 nan 8.290 nan 0.000 0.540 251 I N 2.101 122.657 120.570 -0.023 0.000 2.308 251 I HA 0.412 4.580 4.170 -0.004 0.000 0.293 251 I C 0.644 176.758 176.117 -0.005 0.000 1.078 251 I CA 0.078 61.369 61.300 -0.015 0.000 1.292 251 I CB 0.319 38.318 38.000 -0.001 0.000 1.423 251 I HN 0.775 nan 8.210 nan 0.000 0.493 252 K N 5.331 125.719 120.400 -0.020 0.000 2.756 252 K HA 0.257 4.575 4.320 -0.004 0.000 0.286 252 K C -1.000 175.594 176.600 -0.010 0.000 1.029 252 K CA -1.012 55.291 56.287 0.027 0.000 0.791 252 K CB 0.638 33.167 32.500 0.050 0.000 1.481 252 K HN 0.203 nan 8.250 nan 0.000 0.360 253 Y N 1.446 121.753 120.300 0.011 0.000 2.702 253 Y HA 0.108 4.655 4.550 -0.006 0.000 0.336 253 Y C -0.120 175.778 175.900 -0.004 0.000 1.235 253 Y CA -0.668 57.437 58.100 0.010 0.000 1.492 253 Y CB -0.109 38.368 38.460 0.029 0.000 1.308 253 Y HN 0.501 nan 8.280 nan 0.000 0.589 254 D N 3.723 123.996 120.400 -0.212 0.000 2.434 254 D HA -0.051 4.586 4.640 -0.004 0.000 0.252 254 D C 0.002 176.096 176.300 -0.343 0.000 1.185 254 D CA -0.020 53.833 54.000 -0.246 0.000 0.886 254 D CB 1.207 41.948 40.800 -0.098 0.000 1.148 254 D HN 0.895 nan 8.370 nan 0.000 0.483 255 Q N 0.876 120.441 119.800 -0.393 0.000 2.204 255 Q HA -0.057 4.280 4.340 -0.004 0.000 0.198 255 Q C -0.231 175.664 176.000 -0.174 0.000 0.946 255 Q CA 0.079 55.687 55.803 -0.325 0.000 0.859 255 Q CB 0.226 28.784 28.738 -0.299 0.000 0.946 255 Q HN 0.510 nan 8.270 nan 0.000 0.474 256 D N 0.513 120.828 120.400 -0.141 0.000 2.772 256 D HA -0.158 4.479 4.640 -0.004 0.000 0.233 256 D C -0.705 175.610 176.300 0.024 0.000 1.143 256 D CA 0.609 54.561 54.000 -0.080 0.000 0.700 256 D CB -1.528 39.171 40.800 -0.169 0.000 1.076 256 D HN 0.244 nan 8.370 nan 0.000 0.430 257 L N -0.122 121.117 121.223 0.025 0.000 2.499 257 L HA 0.008 4.345 4.340 -0.004 0.000 0.281 257 L C 1.761 178.740 176.870 0.182 0.000 1.234 257 L CA 0.033 54.926 54.840 0.088 0.000 0.839 257 L CB 0.219 42.281 42.059 0.005 0.000 1.104 257 L HN 0.153 nan 8.230 nan 0.000 0.500 258 R N 1.629 122.241 120.500 0.187 0.000 2.698 258 R HA 0.021 4.359 4.340 -0.004 0.000 0.266 258 R C -0.347 175.903 176.300 -0.084 0.000 1.026 258 R CA -0.513 55.548 56.100 -0.065 0.000 1.102 258 R CB 0.240 30.433 30.300 -0.179 0.000 0.978 258 R HN 0.398 nan 8.270 nan 0.000 0.436 259 F N 2.313 122.104 119.950 -0.264 0.000 2.563 259 F HA 0.262 4.787 4.527 -0.003 0.000 0.363 259 F C 1.401 177.141 175.800 -0.100 0.000 1.123 259 F CA 1.749 59.694 58.000 -0.092 0.000 1.307 259 F CB 0.749 39.809 39.000 0.100 0.000 1.115 259 F HN 0.938 nan 8.300 nan 0.000 0.592 260 G N 3.100 111.228 108.800 -1.119 0.000 2.284 260 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.230 260 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.230 260 G C 0.344 175.007 174.900 -0.395 0.000 1.021 260 G CA 0.009 44.648 45.100 -0.769 0.000 0.619 260 G HN 1.334 nan 8.290 nan 0.000 0.510 261 A N 0.214 122.866 122.820 -0.280 0.000 2.386 261 A HA 0.766 5.084 4.320 -0.004 0.000 0.246 261 A C 2.035 179.517 177.584 -0.170 0.000 1.089 261 A CA 2.060 53.992 52.037 -0.174 0.000 0.790 261 A CB -0.041 18.894 19.000 -0.108 0.000 1.042 261 A HN 2.563 nan 8.150 nan 0.000 0.497 262 G N 0.069 108.797 108.800 -0.121 0.000 2.523 262 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.271 262 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.271 262 G C -0.023 174.811 174.900 -0.109 0.000 1.146 262 G CA 0.490 45.525 45.100 -0.107 0.000 0.961 262 G HN 1.138 nan 8.290 nan 0.000 0.549 263 D N 1.388 121.725 120.400 -0.105 0.000 2.365 263 D HA 0.411 5.048 4.640 -0.004 0.000 0.237 263 D C 1.424 177.661 176.300 -0.106 0.000 1.190 263 D CA -0.295 53.657 54.000 -0.080 0.000 0.867 263 D CB 1.145 41.920 40.800 -0.043 0.000 1.050 263 D HN 0.362 nan 8.370 nan 0.000 0.491 264 L N 5.608 126.763 121.223 -0.112 0.000 2.072 264 L HA 0.002 4.340 4.340 -0.004 0.000 0.205 264 L C 2.171 178.979 176.870 -0.104 0.000 1.079 264 L CA 1.267 56.022 54.840 -0.142 0.000 0.752 264 L CB -0.108 41.863 42.059 -0.146 0.000 0.906 264 L HN 0.306 nan 8.230 nan 0.000 0.436 265 R N -0.260 120.201 120.500 -0.065 0.000 2.096 265 R HA -0.033 4.305 4.340 -0.004 0.000 0.235 265 R C 2.121 178.500 176.300 0.131 0.000 1.127 265 R CA 1.222 57.305 56.100 -0.028 0.000 0.968 265 R CB -0.872 29.456 30.300 0.047 0.000 0.861 265 R HN 0.501 nan 8.270 nan 0.000 0.440 266 A N 1.187 124.096 122.820 0.149 0.000 1.930 266 A HA -0.011 4.306 4.320 -0.004 0.000 0.217 266 A C 2.390 180.092 177.584 0.197 0.000 1.175 266 A CA 1.464 53.641 52.037 0.234 0.000 0.627 266 A CB -0.406 18.687 19.000 0.154 0.000 0.815 266 A HN 0.329 nan 8.150 nan 0.000 0.443 267 A N -0.855 121.996 122.820 0.052 0.000 1.908 267 A HA -0.104 4.213 4.320 -0.004 0.000 0.218 267 A C 2.050 179.682 177.584 0.079 0.000 1.181 267 A CA 1.667 53.705 52.037 0.003 0.000 0.627 267 A CB -0.757 18.048 19.000 -0.324 0.000 0.818 267 A HN 0.742 nan 8.150 nan 0.000 0.445 268 F N -0.927 118.908 119.950 -0.191 0.000 2.134 268 F HA -0.167 4.357 4.527 -0.004 0.000 0.299 268 F C 1.940 177.555 175.800 -0.308 0.000 1.097 268 F CA 1.737 59.535 58.000 -0.336 0.000 1.264 268 F CB -0.378 38.273 39.000 -0.581 0.000 1.001 268 F HN 0.393 nan 8.300 nan 0.000 0.479 269 W N -0.198 121.151 121.300 0.082 0.000 2.436 269 W HA -0.059 4.597 4.660 -0.005 0.000 0.284 269 W C 2.145 178.653 176.519 -0.019 0.000 1.225 269 W CA 0.471 57.798 57.345 -0.029 0.000 1.271 269 W CB -0.547 28.960 29.460 0.078 0.000 1.114 269 W HN 0.105 nan 8.180 nan 0.000 0.559 270 L N 0.159 121.535 121.223 0.256 0.000 2.083 270 L HA -0.139 4.199 4.340 -0.004 0.000 0.209 270 L C 2.022 178.961 176.870 0.114 0.000 1.083 270 L CA 1.778 56.750 54.840 0.221 0.000 0.752 270 L CB -0.991 41.285 42.059 0.363 0.000 0.899 270 L HN -0.132 nan 8.230 nan 0.000 0.433 271 V N 0.122 120.047 119.914 0.018 0.000 2.307 271 V HA -0.286 3.831 4.120 -0.004 0.000 0.245 271 V C 2.357 178.377 176.094 -0.122 0.000 1.045 271 V CA 1.898 64.126 62.300 -0.119 0.000 1.024 271 V CB -0.804 30.833 31.823 -0.310 0.000 0.651 271 V HN 0.609 nan 8.190 nan 0.000 0.449 272 D N -0.074 120.195 120.400 -0.218 0.000 2.116 272 D HA -0.205 4.433 4.640 -0.004 0.000 0.193 272 D C 2.092 178.390 176.300 -0.005 0.000 0.998 272 D CA 1.488 55.382 54.000 -0.177 0.000 0.836 272 D CB -0.207 40.410 40.800 -0.305 0.000 0.951 272 D HN 0.280 nan 8.370 nan 0.000 0.449 273 L N 0.311 121.564 121.223 0.050 0.000 2.072 273 L HA -0.056 4.281 4.340 -0.004 0.000 0.205 273 L C 2.199 179.104 176.870 0.059 0.000 1.079 273 L CA 1.163 56.042 54.840 0.067 0.000 0.752 273 L CB -0.787 41.318 42.059 0.075 0.000 0.906 273 L HN 0.265 nan 8.230 nan 0.000 0.436 274 L N -0.120 121.143 121.223 0.067 0.000 2.017 274 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 274 L C 2.754 179.705 176.870 0.135 0.000 1.073 274 L CA 1.329 56.236 54.840 0.112 0.000 0.745 274 L CB -0.575 41.585 42.059 0.169 0.000 0.894 274 L HN 0.302 nan 8.230 nan 0.000 0.432 275 E N 0.038 120.298 120.200 0.099 0.000 2.072 275 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 275 E C 2.322 178.955 176.600 0.055 0.000 0.985 275 E CA 1.594 58.039 56.400 0.076 0.000 0.801 275 E CB -0.229 29.497 29.700 0.043 0.000 0.750 275 E HN 0.533 nan 8.360 nan 0.000 0.452 276 S N 0.621 116.350 115.700 0.048 0.000 2.406 276 S HA 0.070 4.537 4.470 -0.004 0.000 0.228 276 S C 2.005 176.633 174.600 0.048 0.000 1.020 276 S CA 0.811 59.037 58.200 0.044 0.000 0.965 276 S CB 0.030 63.260 63.200 0.050 0.000 0.798 276 S HN 0.208 nan 8.310 nan 0.000 0.488 277 A N 0.919 123.775 122.820 0.061 0.000 2.275 277 A HA 0.589 4.906 4.320 -0.004 0.000 0.212 277 A C 1.479 179.107 177.584 0.073 0.000 1.201 277 A CA 0.257 52.333 52.037 0.065 0.000 0.843 277 A CB -1.141 17.901 19.000 0.070 0.000 0.873 277 A HN 1.485 nan 8.150 nan 0.000 0.492 278 G N -0.656 108.188 108.800 0.073 0.000 2.359 278 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.298 278 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.298 278 G C -0.148 174.801 174.900 0.082 0.000 1.030 278 G CA 0.301 45.434 45.100 0.056 0.000 1.149 278 G HN 0.975 nan 8.290 nan 0.000 0.512 279 Y N 0.610 120.904 120.300 -0.010 0.000 2.442 279 Y HA 0.416 4.964 4.550 -0.004 0.000 0.330 279 Y C 1.150 177.015 175.900 -0.058 0.000 1.129 279 Y CA -0.376 57.709 58.100 -0.023 0.000 1.365 279 Y CB 0.843 39.293 38.460 -0.016 0.000 1.233 279 Y HN 0.308 nan 8.280 nan 0.000 0.529 280 E N 3.609 123.487 120.200 -0.537 0.000 2.364 280 E HA 0.134 4.481 4.350 -0.004 0.000 0.196 280 E C 0.989 177.139 176.600 -0.750 0.000 0.990 280 E CA 0.519 56.603 56.400 -0.526 0.000 0.886 280 E CB 0.047 29.575 29.700 -0.287 0.000 0.866 280 E HN 0.844 nan 8.360 nan 0.000 0.493 281 G N 3.426 111.439 108.800 -1.311 0.000 2.684 281 G HA2 0.188 4.145 3.960 -0.004 0.000 0.255 281 G HA3 0.188 4.145 3.960 -0.004 0.000 0.255 281 G C -2.375 172.077 174.900 -0.747 0.000 1.219 281 G CA -0.826 43.734 45.100 -0.899 0.000 0.901 281 G HN -0.079 nan 8.290 nan 0.000 0.548 282 P HA 0.183 nan 4.420 nan 0.000 0.268 282 P C -0.545 176.581 177.300 -0.290 0.000 1.205 282 P CA -0.299 62.600 63.100 -0.335 0.000 0.771 282 P CB 0.744 32.330 31.700 -0.189 0.000 0.858 283 R N 1.706 121.991 120.500 -0.358 0.000 2.593 283 R HA 0.193 4.530 4.340 -0.004 0.000 0.282 283 R C 0.420 176.358 176.300 -0.602 0.000 1.300 283 R CA -0.112 55.707 56.100 -0.468 0.000 1.221 283 R CB -0.999 28.901 30.300 -0.667 0.000 1.157 283 R HN 0.524 nan 8.270 nan 0.000 0.555 284 H N 2.820 121.512 119.070 -0.630 0.000 2.527 284 H HA 0.202 4.756 4.556 -0.004 0.000 0.321 284 H C -0.849 174.035 175.328 -0.740 0.000 1.087 284 H CA -0.600 55.136 56.048 -0.521 0.000 1.337 284 H CB 0.678 30.373 29.762 -0.111 0.000 1.440 284 H HN 0.254 nan 8.280 nan 0.000 0.490 285 F N 3.820 123.351 119.950 -0.699 0.000 2.293 285 F HA 0.085 4.610 4.527 -0.004 0.000 0.370 285 F C 0.289 175.828 175.800 -0.434 0.000 1.090 285 F CA -0.871 56.788 58.000 -0.568 0.000 1.133 285 F CB 0.730 39.285 39.000 -0.741 0.000 1.360 285 F HN 0.535 nan 8.300 nan 0.000 0.489 286 D N 5.353 125.607 120.400 -0.244 0.000 2.479 286 D HA 0.269 4.906 4.640 -0.004 0.000 0.218 286 D C -0.830 175.541 176.300 0.119 0.000 1.131 286 D CA -0.067 53.887 54.000 -0.077 0.000 0.916 286 D CB -0.074 40.740 40.800 0.024 0.000 1.022 286 D HN 0.190 nan 8.370 nan 0.000 0.515 287 F N 0.156 120.073 119.950 -0.055 0.000 2.692 287 F HA 0.681 5.205 4.527 -0.005 0.000 0.320 287 F C -1.520 174.248 175.800 -0.054 0.000 1.123 287 F CA -1.271 56.707 58.000 -0.036 0.000 0.961 287 F CB 1.310 40.326 39.000 0.026 0.000 1.383 287 F HN -0.150 nan 8.300 nan 0.000 0.483 288 K N 1.828 121.861 120.400 -0.612 0.000 2.640 288 K HA 0.372 4.690 4.320 -0.004 0.000 0.245 288 K C -2.940 173.471 176.600 -0.315 0.000 0.962 288 K CA -1.759 54.169 56.287 -0.600 0.000 0.896 288 K CB 1.901 33.928 32.500 -0.788 0.000 1.147 288 K HN 0.268 nan 8.250 nan 0.000 0.445 289 P HA -0.017 nan 4.420 nan 0.000 0.257 289 P C -2.471 174.973 177.300 0.240 0.000 1.189 289 P CA -0.714 62.418 63.100 0.053 0.000 0.780 289 P CB -0.276 31.407 31.700 -0.029 0.000 0.772 290 P HA -0.101 nan 4.420 nan 0.000 0.260 290 P C 1.036 178.464 177.300 0.213 0.000 1.172 290 P CA 0.242 63.500 63.100 0.262 0.000 0.760 290 P CB 0.369 32.163 31.700 0.156 0.000 0.773 291 R N 2.365 123.000 120.500 0.226 0.000 2.355 291 R HA -0.121 4.217 4.340 -0.004 0.000 0.219 291 R C 0.904 177.193 176.300 -0.018 0.000 1.107 291 R CA 1.815 57.896 56.100 -0.031 0.000 1.021 291 R CB -1.272 28.949 30.300 -0.131 0.000 0.852 291 R HN 0.448 nan 8.270 nan 0.000 0.475 292 T N -2.285 112.290 114.554 0.034 0.000 3.098 292 T HA 0.001 4.349 4.350 -0.004 0.000 0.266 292 T C 0.288 174.989 174.700 0.002 0.000 1.145 292 T CA 0.361 62.471 62.100 0.017 0.000 1.092 292 T CB -0.023 68.864 68.868 0.032 0.000 0.908 292 T HN 0.189 nan 8.240 nan 0.000 0.526 293 E N 2.858 123.056 120.200 -0.003 0.000 2.242 293 E HA 0.396 4.743 4.350 -0.004 0.000 0.275 293 E C -0.258 176.318 176.600 -0.040 0.000 1.002 293 E CA -0.770 55.623 56.400 -0.013 0.000 0.841 293 E CB 1.179 30.877 29.700 -0.003 0.000 1.109 293 E HN 0.589 nan 8.360 nan 0.000 0.394 294 D N 0.185 120.566 120.400 -0.032 0.000 2.506 294 D HA 0.036 4.673 4.640 -0.004 0.000 0.272 294 D C 1.166 177.429 176.300 -0.063 0.000 1.214 294 D CA -0.672 53.303 54.000 -0.042 0.000 1.067 294 D CB 0.601 41.391 40.800 -0.018 0.000 1.117 294 D HN 0.311 nan 8.370 nan 0.000 0.578 295 I N -0.040 120.494 120.570 -0.060 0.000 2.315 295 I HA -0.259 3.908 4.170 -0.004 0.000 0.251 295 I C 1.058 177.141 176.117 -0.056 0.000 1.125 295 I CA 1.695 62.938 61.300 -0.095 0.000 1.392 295 I CB -0.349 37.657 38.000 0.010 0.000 1.065 295 I HN 0.237 nan 8.210 nan 0.000 0.424 296 D N 0.187 120.606 120.400 0.032 0.000 2.183 296 D HA -0.063 4.575 4.640 -0.004 0.000 0.203 296 D C 2.219 178.549 176.300 0.050 0.000 0.969 296 D CA 1.302 55.356 54.000 0.090 0.000 0.842 296 D CB -0.553 40.292 40.800 0.076 0.000 0.957 296 D HN 0.505 nan 8.370 nan 0.000 0.484 297 G N 0.576 109.376 108.800 -0.001 0.000 2.408 297 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.217 297 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.217 297 G C 1.860 176.740 174.900 -0.032 0.000 1.150 297 G CA 0.487 45.586 45.100 -0.001 0.000 0.776 297 G HN 0.196 nan 8.290 nan 0.000 0.542 298 V N -0.015 119.809 119.914 -0.150 0.000 2.233 298 V HA -0.225 3.892 4.120 -0.004 0.000 0.247 298 V C 2.464 178.393 176.094 -0.275 0.000 1.050 298 V CA 2.085 64.208 62.300 -0.295 0.000 1.010 298 V CB -0.692 30.775 31.823 -0.592 0.000 0.637 298 V HN 0.642 nan 8.190 nan 0.000 0.444 299 W N -0.394 120.914 121.300 0.015 0.000 2.425 299 W HA 0.019 4.677 4.660 -0.003 0.000 0.277 299 W C 2.538 179.043 176.519 -0.023 0.000 1.231 299 W CA 0.674 58.002 57.345 -0.028 0.000 1.248 299 W CB -0.434 29.004 29.460 -0.037 0.000 1.117 299 W HN 0.209 nan 8.180 nan 0.000 0.568 300 A N -0.135 122.777 122.820 0.153 0.000 1.858 300 A HA -0.243 4.075 4.320 -0.004 0.000 0.216 300 A C 2.020 179.632 177.584 0.047 0.000 1.190 300 A CA 2.126 54.215 52.037 0.086 0.000 0.617 300 A CB -1.361 17.676 19.000 0.062 0.000 0.827 300 A HN 0.170 nan 8.150 nan 0.000 0.443 301 S N -0.440 115.297 115.700 0.062 0.000 2.370 301 S HA -0.112 4.355 4.470 -0.004 0.000 0.226 301 S C 2.186 176.767 174.600 -0.031 0.000 1.033 301 S CA 1.780 60.026 58.200 0.077 0.000 1.011 301 S CB -0.531 62.802 63.200 0.222 0.000 0.852 301 S HN 0.843 nan 8.310 nan 0.000 0.457 302 A N 1.363 124.229 122.820 0.078 0.000 1.877 302 A HA 0.141 4.459 4.320 -0.004 0.000 0.216 302 A C 2.488 180.022 177.584 -0.085 0.000 1.186 302 A CA 2.009 54.045 52.037 -0.002 0.000 0.620 302 A CB -1.461 17.558 19.000 0.032 0.000 0.822 302 A HN 0.775 nan 8.150 nan 0.000 0.443 303 A N -0.537 122.264 122.820 -0.031 0.000 1.902 303 A HA 0.112 4.429 4.320 -0.004 0.000 0.217 303 A C 2.426 179.936 177.584 -0.124 0.000 1.181 303 A CA 1.937 53.947 52.037 -0.045 0.000 0.623 303 A CB -1.439 17.564 19.000 0.004 0.000 0.818 303 A HN 0.801 nan 8.150 nan 0.000 0.443 304 G N -0.883 107.839 108.800 -0.131 0.000 2.450 304 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.220 304 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.220 304 G C 1.549 176.279 174.900 -0.283 0.000 1.130 304 G CA 1.286 46.288 45.100 -0.162 0.000 0.760 304 G HN 0.524 nan 8.290 nan 0.000 0.557 305 C N 0.438 119.438 119.300 -0.501 0.000 2.413 305 C HA -0.038 4.419 4.460 -0.004 0.000 0.276 305 C C 3.016 177.512 174.990 -0.822 0.000 1.248 305 C CA 1.290 59.773 59.018 -0.891 0.000 1.742 305 C CB -0.794 25.833 27.740 -1.856 0.000 2.017 305 C HN 0.484 nan 8.230 nan 0.000 0.481 306 M N -0.462 118.694 119.600 -0.740 0.000 2.236 306 M HA -0.068 4.409 4.480 -0.004 0.000 0.266 306 M C 2.423 178.565 176.300 -0.264 0.000 1.070 306 M CA 1.134 55.949 55.300 -0.808 0.000 1.137 306 M CB -0.583 31.475 32.600 -0.904 0.000 1.378 306 M HN 0.345 nan 8.290 nan 0.000 0.426 307 R N 1.353 121.765 120.500 -0.146 0.000 2.082 307 R HA -0.166 4.171 4.340 -0.004 0.000 0.234 307 R C 1.626 177.906 176.300 -0.033 0.000 1.136 307 R CA 2.409 58.487 56.100 -0.036 0.000 0.935 307 R CB -0.350 29.917 30.300 -0.056 0.000 0.842 307 R HN 0.464 nan 8.270 nan 0.000 0.430 308 N N -1.030 117.646 118.700 -0.041 0.000 2.205 308 N HA -0.232 4.506 4.740 -0.004 0.000 0.186 308 N C 1.572 177.187 175.510 0.176 0.000 1.015 308 N CA 1.224 54.269 53.050 -0.009 0.000 0.862 308 N CB -0.231 38.224 38.487 -0.054 0.000 0.986 308 N HN 0.266 nan 8.380 nan 0.000 0.429 309 Y N 1.897 122.352 120.300 0.259 0.000 2.089 309 Y HA -0.155 4.392 4.550 -0.004 0.000 0.282 309 Y C 1.984 178.059 175.900 0.291 0.000 1.139 309 Y CA 1.442 59.778 58.100 0.393 0.000 1.123 309 Y CB -0.339 38.399 38.460 0.462 0.000 0.980 309 Y HN -0.033 nan 8.280 nan 0.000 0.493 310 L N -0.360 121.169 121.223 0.509 0.000 2.079 310 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 310 L C 2.368 179.352 176.870 0.189 0.000 1.081 310 L CA 1.469 56.554 54.840 0.409 0.000 0.752 310 L CB -0.644 41.698 42.059 0.471 0.000 0.896 310 L HN 0.312 nan 8.230 nan 0.000 0.433 311 I N -0.371 120.152 120.570 -0.078 0.000 2.252 311 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 311 I C 2.401 178.477 176.117 -0.068 0.000 1.102 311 I CA 1.255 62.367 61.300 -0.313 0.000 1.385 311 I CB -0.212 37.458 38.000 -0.551 0.000 1.064 311 I HN 0.203 nan 8.210 nan 0.000 0.414 312 L N 0.670 121.863 121.223 -0.049 0.000 2.141 312 L HA -0.202 4.136 4.340 -0.004 0.000 0.209 312 L C 2.617 179.451 176.870 -0.059 0.000 1.094 312 L CA 1.209 56.041 54.840 -0.014 0.000 0.763 312 L CB -0.533 41.507 42.059 -0.031 0.000 0.908 312 L HN 0.245 nan 8.230 nan 0.000 0.437 313 K N 0.587 120.927 120.400 -0.100 0.000 2.057 313 K HA -0.259 4.059 4.320 -0.004 0.000 0.207 313 K C 2.040 178.661 176.600 0.035 0.000 1.049 313 K CA 1.695 57.937 56.287 -0.075 0.000 0.931 313 K CB 0.006 32.505 32.500 -0.003 0.000 0.714 313 K HN 0.285 nan 8.250 nan 0.000 0.440 314 E N 0.085 120.354 120.200 0.116 0.000 2.051 314 E HA -0.195 4.152 4.350 -0.004 0.000 0.192 314 E C 1.994 178.685 176.600 0.152 0.000 0.991 314 E CA 0.883 57.380 56.400 0.162 0.000 0.799 314 E CB 0.153 30.015 29.700 0.270 0.000 0.748 314 E HN 0.190 nan 8.360 nan 0.000 0.449 315 R N 0.196 120.798 120.500 0.169 0.000 2.096 315 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 315 R C 2.176 178.649 176.300 0.289 0.000 1.127 315 R CA 1.146 57.399 56.100 0.255 0.000 0.968 315 R CB -1.000 29.463 30.300 0.273 0.000 0.861 315 R HN 0.261 nan 8.270 nan 0.000 0.440 316 A N 1.222 124.080 122.820 0.064 0.000 1.898 316 A HA 0.007 4.325 4.320 -0.004 0.000 0.216 316 A C 2.389 179.995 177.584 0.037 0.000 1.181 316 A CA 1.682 53.621 52.037 -0.163 0.000 0.620 316 A CB -0.557 18.198 19.000 -0.408 0.000 0.819 316 A HN 0.321 nan 8.150 nan 0.000 0.442 317 A N -0.173 122.667 122.820 0.034 0.000 1.930 317 A HA 0.207 4.524 4.320 -0.004 0.000 0.217 317 A C 2.465 180.075 177.584 0.043 0.000 1.175 317 A CA 1.910 53.970 52.037 0.038 0.000 0.627 317 A CB -0.909 18.118 19.000 0.044 0.000 0.815 317 A HN 1.007 nan 8.150 nan 0.000 0.443 318 A N -1.049 121.822 122.820 0.086 0.000 1.930 318 A HA 0.001 4.319 4.320 -0.004 0.000 0.217 318 A C 1.997 179.497 177.584 -0.139 0.000 1.175 318 A CA 1.540 53.628 52.037 0.085 0.000 0.627 318 A CB -0.686 18.456 19.000 0.237 0.000 0.815 318 A HN 0.689 nan 8.150 nan 0.000 0.443 319 F N 0.873 120.584 119.950 -0.398 0.000 2.046 319 F HA -0.183 4.342 4.527 -0.003 0.000 0.297 319 F C 2.324 177.987 175.800 -0.229 0.000 1.123 319 F CA 1.952 59.604 58.000 -0.580 0.000 1.199 319 F CB -0.200 38.713 39.000 -0.144 0.000 0.972 319 F HN 0.052 nan 8.300 nan 0.000 0.474 320 R N 0.765 121.092 120.500 -0.288 0.000 2.120 320 R HA -0.024 4.314 4.340 -0.004 0.000 0.234 320 R C 2.333 178.511 176.300 -0.203 0.000 1.123 320 R CA 1.163 57.078 56.100 -0.308 0.000 0.975 320 R CB -1.711 28.529 30.300 -0.100 0.000 0.866 320 R HN 0.454 nan 8.270 nan 0.000 0.446 321 A N 1.165 123.910 122.820 -0.125 0.000 2.014 321 A HA -0.099 4.218 4.320 -0.004 0.000 0.218 321 A C 0.724 178.274 177.584 -0.056 0.000 1.163 321 A CA 0.356 52.355 52.037 -0.064 0.000 0.652 321 A CB -0.316 18.674 19.000 -0.016 0.000 0.808 321 A HN 0.164 nan 8.150 nan 0.000 0.449 322 D N -0.090 120.262 120.400 -0.080 0.000 2.412 322 D HA 0.134 4.772 4.640 -0.004 0.000 0.257 322 D C -1.546 174.742 176.300 -0.020 0.000 1.217 322 D CA -1.868 52.129 54.000 -0.004 0.000 0.897 322 D CB 0.972 41.812 40.800 0.067 0.000 1.132 322 D HN 0.014 nan 8.370 nan 0.000 0.493 323 P HA -0.201 nan 4.420 nan 0.000 0.216 323 P C 1.086 178.393 177.300 0.011 0.000 1.157 323 P CA 1.382 64.484 63.100 0.004 0.000 0.880 323 P CB 0.151 31.861 31.700 0.016 0.000 0.791 324 E N -0.556 119.665 120.200 0.036 0.000 2.153 324 E HA -0.143 4.204 4.350 -0.004 0.000 0.194 324 E C 1.610 178.237 176.600 0.046 0.000 0.988 324 E CA 1.033 57.463 56.400 0.051 0.000 0.811 324 E CB -0.354 29.393 29.700 0.078 0.000 0.746 324 E HN -0.011 nan 8.360 nan 0.000 0.466 325 V N 0.797 120.719 119.914 0.013 0.000 2.535 325 V HA -0.165 3.953 4.120 -0.004 0.000 0.246 325 V C 2.237 178.278 176.094 -0.088 0.000 1.045 325 V CA 1.579 63.848 62.300 -0.052 0.000 1.058 325 V CB -0.344 31.329 31.823 -0.250 0.000 0.689 325 V HN 0.297 nan 8.190 nan 0.000 0.461 326 Q N -0.193 119.556 119.800 -0.086 0.000 2.124 326 Q HA -0.276 4.061 4.340 -0.004 0.000 0.202 326 Q C 2.269 178.258 176.000 -0.018 0.000 0.977 326 Q CA 1.875 57.641 55.803 -0.061 0.000 0.850 326 Q CB -0.123 28.587 28.738 -0.046 0.000 0.901 326 Q HN 0.570 nan 8.270 nan 0.000 0.429 327 E N 0.829 121.028 120.200 -0.001 0.000 2.072 327 E HA -0.111 4.236 4.350 -0.004 0.000 0.190 327 E C 1.788 178.406 176.600 0.030 0.000 0.982 327 E CA 1.357 57.766 56.400 0.016 0.000 0.803 327 E CB -0.277 29.435 29.700 0.021 0.000 0.755 327 E HN 0.306 nan 8.360 nan 0.000 0.453 328 A N 0.576 123.421 122.820 0.042 0.000 1.978 328 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 328 A C 2.312 179.945 177.584 0.081 0.000 1.170 328 A CA 1.448 53.529 52.037 0.073 0.000 0.636 328 A CB -0.720 18.346 19.000 0.109 0.000 0.810 328 A HN 0.348 nan 8.150 nan 0.000 0.448 329 L N -1.219 120.037 121.223 0.056 0.000 2.093 329 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 329 L C 2.797 179.704 176.870 0.061 0.000 1.085 329 L CA 1.311 56.191 54.840 0.067 0.000 0.755 329 L CB -0.477 41.599 42.059 0.029 0.000 0.904 329 L HN 0.350 nan 8.230 nan 0.000 0.435 330 R N 0.105 120.628 120.500 0.039 0.000 2.120 330 R HA -0.109 4.229 4.340 -0.004 0.000 0.234 330 R C 2.406 178.727 176.300 0.035 0.000 1.123 330 R CA 1.203 57.323 56.100 0.033 0.000 0.975 330 R CB -0.455 29.858 30.300 0.022 0.000 0.866 330 R HN 0.341 nan 8.270 nan 0.000 0.446 331 A N 0.470 123.313 122.820 0.039 0.000 1.969 331 A HA -0.069 4.248 4.320 -0.004 0.000 0.218 331 A C 1.960 179.555 177.584 0.019 0.000 1.169 331 A CA 1.349 53.402 52.037 0.027 0.000 0.635 331 A CB -0.083 18.937 19.000 0.033 0.000 0.810 331 A HN 0.176 nan 8.150 nan 0.000 0.445 332 S N -1.521 114.216 115.700 0.061 0.000 2.593 332 S HA 0.199 4.666 4.470 -0.004 0.000 0.217 332 S C 0.409 175.067 174.600 0.096 0.000 0.966 332 S CA 0.232 58.479 58.200 0.078 0.000 0.914 332 S CB 0.014 63.377 63.200 0.273 0.000 0.776 332 S HN 0.533 nan 8.310 nan 0.000 0.523 333 R N -0.358 120.183 120.500 0.069 0.000 3.656 333 R HA -0.126 4.212 4.340 -0.004 0.000 0.297 333 R C 0.377 176.722 176.300 0.075 0.000 1.166 333 R CA 0.248 56.385 56.100 0.060 0.000 0.799 333 R CB -2.822 27.504 30.300 0.043 0.000 1.285 333 R HN 0.340 nan 8.270 nan 0.000 0.477 334 L N 0.314 121.589 121.223 0.086 0.000 2.362 334 L HA -0.146 4.191 4.340 -0.004 0.000 0.219 334 L C 2.183 179.079 176.870 0.044 0.000 1.134 334 L CA 1.620 56.502 54.840 0.070 0.000 0.807 334 L CB -0.285 41.820 42.059 0.076 0.000 0.927 334 L HN 0.389 nan 8.230 nan 0.000 0.447 335 D N -0.322 120.101 120.400 0.038 0.000 2.123 335 D HA -0.220 4.418 4.640 -0.004 0.000 0.200 335 D C 1.663 177.980 176.300 0.028 0.000 0.976 335 D CA 0.971 54.988 54.000 0.028 0.000 0.831 335 D CB -0.354 40.460 40.800 0.023 0.000 0.974 335 D HN 0.340 nan 8.370 nan 0.000 0.469 336 E N -0.283 119.936 120.200 0.031 0.000 2.265 336 E HA -0.108 4.239 4.350 -0.004 0.000 0.196 336 E C 2.012 178.630 176.600 0.029 0.000 0.996 336 E CA 0.087 56.505 56.400 0.030 0.000 0.832 336 E CB -0.085 29.635 29.700 0.033 0.000 0.756 336 E HN 0.154 nan 8.360 nan 0.000 0.491 337 L N 0.320 121.562 121.223 0.032 0.000 2.141 337 L HA -0.080 4.257 4.340 -0.004 0.000 0.209 337 L C 2.067 178.951 176.870 0.023 0.000 1.094 337 L CA 1.521 56.377 54.840 0.026 0.000 0.763 337 L CB -0.232 41.840 42.059 0.023 0.000 0.908 337 L HN -0.003 nan 8.230 nan 0.000 0.437 338 A N -1.575 121.260 122.820 0.025 0.000 2.119 338 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 338 A C 1.119 178.718 177.584 0.025 0.000 1.152 338 A CA 0.127 52.180 52.037 0.026 0.000 0.708 338 A CB -0.468 18.546 19.000 0.025 0.000 0.805 338 A HN 0.547 nan 8.150 nan 0.000 0.460 339 Q N 0.905 120.718 119.800 0.022 0.000 2.297 339 Q HA 0.243 4.581 4.340 -0.004 0.000 0.267 339 Q C -2.301 173.710 176.000 0.018 0.000 1.006 339 Q CA -1.769 54.045 55.803 0.018 0.000 0.896 339 Q CB 0.017 28.765 28.738 0.017 0.000 1.186 339 Q HN 0.208 nan 8.270 nan 0.000 0.392 340 P HA -0.048 nan 4.420 nan 0.000 0.262 340 P C 0.260 177.566 177.300 0.009 0.000 1.182 340 P CA 0.331 63.440 63.100 0.015 0.000 0.761 340 P CB 0.669 32.376 31.700 0.012 0.000 0.795 341 T N 1.319 115.877 114.554 0.007 0.000 2.777 341 T HA 0.016 4.364 4.350 -0.004 0.000 0.266 341 T C 0.905 175.600 174.700 -0.008 0.000 1.040 341 T CA 1.598 63.697 62.100 -0.003 0.000 1.141 341 T CB -0.054 68.812 68.868 -0.005 0.000 0.868 341 T HN 0.566 nan 8.240 nan 0.000 0.444 342 A N 0.521 123.339 122.820 -0.004 0.000 3.464 342 A HA 0.690 5.007 4.320 -0.004 0.000 0.243 342 A C -0.103 177.480 177.584 -0.003 0.000 1.100 342 A CA -0.524 51.509 52.037 -0.007 0.000 0.957 342 A CB 0.033 19.026 19.000 -0.013 0.000 1.340 342 A HN 0.372 nan 8.150 nan 0.000 0.645 343 A N 0.736 123.556 122.820 -0.000 0.000 2.350 343 A HA 0.621 4.938 4.320 -0.004 0.000 0.293 343 A C 0.638 178.221 177.584 -0.001 0.000 1.231 343 A CA 0.806 52.844 52.037 0.001 0.000 0.883 343 A CB 0.000 19.002 19.000 0.003 0.000 1.133 343 A HN 0.677 nan 8.150 nan 0.000 0.533 344 D N 0.346 120.744 120.400 -0.003 0.000 1.629 344 D HA 0.048 4.685 4.640 -0.004 0.000 0.264 344 D C 0.543 176.839 176.300 -0.005 0.000 0.455 344 D CA 1.988 55.986 54.000 -0.003 0.000 1.162 344 D CB -1.354 39.444 40.800 -0.004 0.000 1.444 344 D HN 1.939 nan 8.370 nan 0.000 0.809 345 G N -0.305 108.490 108.800 -0.007 0.000 2.384 345 G HA2 0.061 4.018 3.960 -0.004 0.000 0.668 345 G HA3 0.061 4.018 3.960 -0.004 0.000 0.668 345 G C 0.611 175.503 174.900 -0.014 0.000 1.280 345 G CA 0.344 45.438 45.100 -0.009 0.000 0.992 345 G HN 0.951 nan 8.290 nan 0.000 0.512 346 V N 0.145 120.050 119.914 -0.015 0.000 2.332 346 V HA -0.163 3.954 4.120 -0.004 0.000 0.248 346 V C 2.488 178.568 176.094 -0.023 0.000 1.055 346 V CA 3.375 65.663 62.300 -0.021 0.000 1.038 346 V CB -0.505 31.306 31.823 -0.021 0.000 0.651 346 V HN 0.799 nan 8.190 nan 0.000 0.450 347 Q N -0.790 118.999 119.800 -0.017 0.000 2.124 347 Q HA -0.264 4.073 4.340 -0.004 0.000 0.202 347 Q C 2.157 178.149 176.000 -0.014 0.000 0.977 347 Q CA 2.385 58.178 55.803 -0.016 0.000 0.850 347 Q CB 0.024 28.755 28.738 -0.012 0.000 0.901 347 Q HN 0.830 nan 8.270 nan 0.000 0.429 348 E N 0.355 120.548 120.200 -0.012 0.000 2.028 348 E HA -0.183 4.165 4.350 -0.004 0.000 0.190 348 E C 1.838 178.432 176.600 -0.010 0.000 0.984 348 E CA 0.925 57.320 56.400 -0.008 0.000 0.800 348 E CB -0.251 29.445 29.700 -0.007 0.000 0.758 348 E HN 0.174 nan 8.360 nan 0.000 0.448 349 L N 0.824 122.037 121.223 -0.017 0.000 2.013 349 L HA -0.185 4.152 4.340 -0.004 0.000 0.212 349 L C 1.981 178.835 176.870 -0.027 0.000 1.073 349 L CA 1.672 56.498 54.840 -0.023 0.000 0.753 349 L CB -0.448 41.593 42.059 -0.031 0.000 0.890 349 L HN 0.156 nan 8.230 nan 0.000 0.432 350 L N -0.615 120.587 121.223 -0.035 0.000 2.079 350 L HA -0.201 4.136 4.340 -0.004 0.000 0.210 350 L C 2.567 179.422 176.870 -0.024 0.000 1.081 350 L CA 1.302 56.115 54.840 -0.045 0.000 0.752 350 L CB -0.758 41.272 42.059 -0.047 0.000 0.896 350 L HN 0.420 nan 8.230 nan 0.000 0.433 351 A N -1.457 121.356 122.820 -0.011 0.000 2.016 351 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 351 A C 0.943 178.537 177.584 0.016 0.000 1.162 351 A CA 0.368 52.406 52.037 0.002 0.000 0.662 351 A CB -0.351 18.650 19.000 0.001 0.000 0.812 351 A HN 0.294 nan 8.150 nan 0.000 0.450 352 D N 0.265 120.674 120.400 0.016 0.000 2.349 352 D HA 0.088 4.725 4.640 -0.004 0.000 0.266 352 D C 1.171 177.504 176.300 0.056 0.000 1.293 352 D CA 0.003 54.020 54.000 0.029 0.000 0.926 352 D CB 0.329 41.138 40.800 0.016 0.000 1.090 352 D HN 0.209 nan 8.370 nan 0.000 0.502 353 R N 1.883 122.422 120.500 0.065 0.000 2.189 353 R HA -0.072 4.265 4.340 -0.004 0.000 0.218 353 R C 1.919 178.287 176.300 0.114 0.000 1.074 353 R CA 1.226 57.383 56.100 0.094 0.000 0.991 353 R CB -0.398 29.948 30.300 0.076 0.000 0.883 353 R HN 0.557 nan 8.270 nan 0.000 0.457 354 T N -1.496 113.116 114.554 0.096 0.000 2.951 354 T HA 0.010 4.357 4.350 -0.004 0.000 0.268 354 T C 1.889 176.673 174.700 0.140 0.000 1.073 354 T CA 1.054 63.232 62.100 0.130 0.000 1.134 354 T CB 0.041 68.967 68.868 0.098 0.000 0.884 354 T HN 0.175 nan 8.240 nan 0.000 0.479 355 A N -1.386 121.463 122.820 0.048 0.000 2.238 355 A HA 0.529 4.847 4.320 -0.004 0.000 0.208 355 A C 1.451 179.045 177.584 0.016 0.000 1.177 355 A CA 0.312 52.298 52.037 -0.086 0.000 0.804 355 A CB -0.491 18.472 19.000 -0.061 0.000 0.823 355 A HN 0.615 nan 8.150 nan 0.000 0.482 356 F N -1.866 118.081 119.950 -0.006 0.000 1.759 356 F HA 0.167 4.691 4.527 -0.004 0.000 0.239 356 F C 1.510 177.379 175.800 0.114 0.000 1.234 356 F CA 0.551 58.579 58.000 0.047 0.000 1.313 356 F CB -0.284 38.720 39.000 0.006 0.000 1.912 356 F HN 0.083 nan 8.300 nan 0.000 0.254 357 E N 0.688 121.052 120.200 0.274 0.000 2.058 357 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 357 E C 0.644 177.276 176.600 0.054 0.000 0.997 357 E CA 1.913 58.402 56.400 0.149 0.000 0.801 357 E CB -0.103 29.709 29.700 0.186 0.000 0.746 357 E HN 0.350 nan 8.360 nan 0.000 0.450 358 D N -0.631 119.821 120.400 0.088 0.000 2.368 358 D HA 0.021 4.659 4.640 -0.004 0.000 0.218 358 D C -0.512 175.839 176.300 0.084 0.000 1.112 358 D CA -0.171 53.866 54.000 0.061 0.000 0.834 358 D CB -0.084 40.754 40.800 0.063 0.000 0.953 358 D HN 0.027 nan 8.370 nan 0.000 0.505 359 F N 2.561 122.475 119.950 -0.060 0.000 2.502 359 F HA 0.086 4.610 4.527 -0.004 0.000 0.371 359 F C 0.592 176.346 175.800 -0.076 0.000 1.083 359 F CA -0.993 56.971 58.000 -0.059 0.000 1.174 359 F CB 0.547 39.509 39.000 -0.063 0.000 1.096 359 F HN -0.283 nan 8.300 nan 0.000 0.545 360 D N 6.307 126.363 120.400 -0.575 0.000 2.435 360 D HA 0.064 4.702 4.640 -0.004 0.000 0.230 360 D C 1.326 177.190 176.300 -0.727 0.000 1.215 360 D CA -0.067 53.642 54.000 -0.486 0.000 0.947 360 D CB 0.552 41.172 40.800 -0.301 0.000 1.048 360 D HN 0.414 nan 8.370 nan 0.000 0.512 361 V N 1.688 121.264 119.914 -0.562 0.000 2.332 361 V HA -0.215 3.903 4.120 -0.004 0.000 0.248 361 V C 1.470 177.417 176.094 -0.246 0.000 1.055 361 V CA 1.508 63.574 62.300 -0.390 0.000 1.038 361 V CB -0.360 31.383 31.823 -0.133 0.000 0.651 361 V HN 0.288 nan 8.190 nan 0.000 0.450 362 D N 1.008 121.288 120.400 -0.199 0.000 2.194 362 D HA 0.063 4.701 4.640 -0.004 0.000 0.204 362 D C 2.294 178.518 176.300 -0.128 0.000 0.964 362 D CA 1.598 55.520 54.000 -0.130 0.000 0.846 362 D CB -0.215 40.523 40.800 -0.102 0.000 0.962 362 D HN 0.560 nan 8.370 nan 0.000 0.490 363 A N 1.243 123.963 122.820 -0.167 0.000 1.877 363 A HA -0.046 4.271 4.320 -0.004 0.000 0.216 363 A C 2.315 179.825 177.584 -0.123 0.000 1.186 363 A CA 2.124 54.080 52.037 -0.136 0.000 0.620 363 A CB -0.702 18.207 19.000 -0.152 0.000 0.822 363 A HN 0.229 nan 8.150 nan 0.000 0.443 364 A N -0.321 122.396 122.820 -0.172 0.000 1.969 364 A HA 0.227 4.544 4.320 -0.004 0.000 0.218 364 A C 2.449 180.006 177.584 -0.045 0.000 1.169 364 A CA 1.836 53.815 52.037 -0.097 0.000 0.635 364 A CB -0.881 18.054 19.000 -0.108 0.000 0.810 364 A HN 1.022 nan 8.150 nan 0.000 0.445 365 A N -0.122 122.663 122.820 -0.059 0.000 1.902 365 A HA 0.175 4.493 4.320 -0.004 0.000 0.217 365 A C 2.311 179.872 177.584 -0.039 0.000 1.181 365 A CA 1.879 53.896 52.037 -0.034 0.000 0.623 365 A CB -0.775 18.202 19.000 -0.038 0.000 0.818 365 A HN 1.083 nan 8.150 nan 0.000 0.443 366 A N -0.624 122.165 122.820 -0.051 0.000 2.238 366 A HA 0.156 4.473 4.320 -0.004 0.000 0.208 366 A C 1.063 178.617 177.584 -0.051 0.000 1.177 366 A CA -0.293 51.716 52.037 -0.048 0.000 0.804 366 A CB -0.208 18.763 19.000 -0.048 0.000 0.823 366 A HN 0.486 nan 8.150 nan 0.000 0.482 367 R N 1.041 121.510 120.500 -0.052 0.000 2.357 367 R HA 0.286 4.623 4.340 -0.004 0.000 0.330 367 R C 0.797 177.048 176.300 -0.081 0.000 1.102 367 R CA 0.190 56.257 56.100 -0.056 0.000 0.974 367 R CB 0.137 30.410 30.300 -0.045 0.000 1.002 367 R HN 0.347 nan 8.270 nan 0.000 0.463 368 G N 2.439 111.187 108.800 -0.087 0.000 2.484 368 G HA2 -0.044 3.913 3.960 -0.004 0.000 0.235 368 G HA3 -0.044 3.913 3.960 -0.004 0.000 0.235 368 G C 0.906 175.683 174.900 -0.205 0.000 1.282 368 G CA -0.543 44.484 45.100 -0.121 0.000 0.857 368 G HN 0.484 nan 8.290 nan 0.000 0.571 369 M N 1.849 121.235 119.600 -0.357 0.000 2.541 369 M HA 0.170 4.648 4.480 -0.004 0.000 0.252 369 M C 2.163 178.116 176.300 -0.578 0.000 1.125 369 M CA 0.504 55.384 55.300 -0.699 0.000 1.091 369 M CB -1.004 30.648 32.600 -1.580 0.000 1.420 369 M HN 1.256 nan 8.290 nan 0.000 0.486 370 A N 0.225 122.878 122.820 -0.278 0.000 2.826 370 A HA -0.235 4.083 4.320 -0.004 0.000 0.274 370 A C 0.988 178.616 177.584 0.072 0.000 1.443 370 A CA 0.798 52.790 52.037 -0.075 0.000 0.833 370 A CB -2.683 16.299 19.000 -0.030 0.000 1.023 370 A HN 0.367 nan 8.150 nan 0.000 0.600 371 F N 0.185 120.158 119.950 0.038 0.000 2.202 371 F HA -0.112 4.412 4.527 -0.004 0.000 0.301 371 F C 2.244 178.079 175.800 0.059 0.000 1.082 371 F CA 1.620 59.647 58.000 0.045 0.000 1.313 371 F CB -0.282 38.735 39.000 0.027 0.000 1.024 371 F HN 0.455 nan 8.300 nan 0.000 0.495 372 E N -0.284 120.056 120.200 0.234 0.000 2.107 372 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 372 E C 2.369 179.050 176.600 0.136 0.000 0.982 372 E CA 0.439 56.931 56.400 0.154 0.000 0.809 372 E CB -0.376 29.389 29.700 0.108 0.000 0.756 372 E HN 0.373 nan 8.360 nan 0.000 0.459 373 R N 0.598 121.175 120.500 0.128 0.000 2.073 373 R HA -0.136 4.201 4.340 -0.004 0.000 0.234 373 R C 2.440 178.837 176.300 0.161 0.000 1.134 373 R CA 0.970 57.141 56.100 0.118 0.000 0.952 373 R CB -0.317 30.041 30.300 0.096 0.000 0.850 373 R HN 0.083 nan 8.270 nan 0.000 0.433 374 L N 1.256 122.599 121.223 0.200 0.000 2.042 374 L HA -0.197 4.140 4.340 -0.004 0.000 0.210 374 L C 1.577 178.621 176.870 0.291 0.000 1.076 374 L CA 2.246 57.245 54.840 0.264 0.000 0.749 374 L CB -0.697 41.533 42.059 0.286 0.000 0.893 374 L HN 0.207 nan 8.230 nan 0.000 0.432 375 D N -1.983 118.554 120.400 0.228 0.000 2.234 375 D HA -0.191 4.446 4.640 -0.004 0.000 0.205 375 D C 2.107 178.496 176.300 0.149 0.000 0.962 375 D CA 0.527 54.653 54.000 0.210 0.000 0.855 375 D CB 0.110 41.004 40.800 0.156 0.000 0.951 375 D HN 0.338 nan 8.370 nan 0.000 0.500 376 Q N -0.067 119.808 119.800 0.125 0.000 2.167 376 Q HA 0.021 4.359 4.340 -0.004 0.000 0.202 376 Q C 2.027 178.090 176.000 0.105 0.000 0.970 376 Q CA 0.975 56.827 55.803 0.081 0.000 0.855 376 Q CB -0.292 28.487 28.738 0.068 0.000 0.911 376 Q HN 0.382 nan 8.270 nan 0.000 0.438 377 L N -0.487 120.847 121.223 0.185 0.000 2.046 377 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 377 L C 2.259 179.333 176.870 0.340 0.000 1.077 377 L CA 1.188 56.194 54.840 0.276 0.000 0.747 377 L CB -0.635 41.635 42.059 0.351 0.000 0.896 377 L HN 0.274 nan 8.230 nan 0.000 0.432 378 A N -0.765 122.196 122.820 0.235 0.000 1.933 378 A HA -0.269 4.048 4.320 -0.004 0.000 0.218 378 A C 2.204 179.588 177.584 -0.333 0.000 1.175 378 A CA 1.928 53.852 52.037 -0.187 0.000 0.628 378 A CB -0.438 18.400 19.000 -0.269 0.000 0.814 378 A HN 0.358 nan 8.150 nan 0.000 0.444 379 M N 0.330 119.821 119.600 -0.181 0.000 2.067 379 M HA -0.121 4.357 4.480 -0.004 0.000 0.260 379 M C 1.248 177.445 176.300 -0.173 0.000 1.069 379 M CA 2.155 57.329 55.300 -0.209 0.000 1.117 379 M CB -0.586 31.956 32.600 -0.097 0.000 1.334 379 M HN 0.370 nan 8.290 nan 0.000 0.407 380 D N -0.888 119.459 120.400 -0.088 0.000 2.123 380 D HA -0.206 4.431 4.640 -0.004 0.000 0.196 380 D C 2.091 178.310 176.300 -0.135 0.000 0.992 380 D CA 1.396 55.334 54.000 -0.103 0.000 0.833 380 D CB -0.711 40.033 40.800 -0.094 0.000 0.954 380 D HN 0.523 nan 8.370 nan 0.000 0.455 381 H N -0.137 118.899 119.070 -0.057 0.000 2.423 381 H HA -0.059 4.494 4.556 -0.004 0.000 0.297 381 H C 2.194 177.439 175.328 -0.138 0.000 1.075 381 H CA 0.599 56.634 56.048 -0.021 0.000 1.342 381 H CB -0.085 29.756 29.762 0.133 0.000 1.395 381 H HN 0.113 nan 8.280 nan 0.000 0.530 382 L N 0.762 121.808 121.223 -0.296 0.000 2.093 382 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 382 L C 1.996 178.736 176.870 -0.217 0.000 1.085 382 L CA 1.362 55.940 54.840 -0.436 0.000 0.755 382 L CB -0.602 40.951 42.059 -0.844 0.000 0.904 382 L HN 0.125 nan 8.230 nan 0.000 0.435 383 L N -0.499 120.613 121.223 -0.185 0.000 2.509 383 L HA 0.229 4.566 4.340 -0.004 0.000 0.222 383 L C 1.488 178.311 176.870 -0.079 0.000 1.123 383 L CA 0.587 55.351 54.840 -0.126 0.000 0.856 383 L CB -0.634 41.353 42.059 -0.121 0.000 0.985 383 L HN 0.565 nan 8.230 nan 0.000 0.456 384 G N 0.129 108.890 108.800 -0.065 0.000 2.160 384 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.244 384 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.244 384 G C 0.805 175.672 174.900 -0.056 0.000 1.022 384 G CA 0.334 45.414 45.100 -0.033 0.000 0.741 384 G HN 0.441 nan 8.290 nan 0.000 0.508 385 A N -0.884 121.883 122.820 -0.088 0.000 2.238 385 A HA 0.583 4.901 4.320 -0.004 0.000 0.208 385 A C 1.406 178.919 177.584 -0.119 0.000 1.177 385 A CA 1.392 53.378 52.037 -0.084 0.000 0.804 385 A CB 0.105 19.058 19.000 -0.078 0.000 0.823 385 A HN 0.620 nan 8.150 nan 0.000 0.482 386 R N 0.000 120.385 120.500 -0.191 0.000 2.786 386 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 386 R CA 0.000 55.933 56.100 -0.278 0.000 0.921 386 R CB 0.000 29.964 30.300 -0.561 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535