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 2iw9_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKT FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.614 174.600 0.024 0.000 1.055 0 S CA 0.000 58.213 58.200 0.022 0.000 1.107 0 S CB 0.000 63.217 63.200 0.029 0.000 0.593 1 M N 2.483 122.067 119.600 -0.027 0.000 2.428 1 M HA 0.326 4.806 4.480 0.000 0.000 0.239 1 M C 1.581 177.890 176.300 0.014 0.000 1.121 1 M CA 0.467 55.757 55.300 -0.018 0.000 1.019 1 M CB -0.993 31.449 32.600 -0.264 0.000 1.485 1 M HN 0.514 nan 8.290 nan 0.000 0.484 2 E N 1.573 121.759 120.200 -0.024 0.000 2.136 2 E HA -0.255 4.095 4.350 0.000 0.000 0.202 2 E C 0.976 177.521 176.600 -0.092 0.000 1.019 2 E CA 1.427 57.798 56.400 -0.049 0.000 0.819 2 E CB 0.138 29.809 29.700 -0.049 0.000 0.739 2 E HN 0.451 nan 8.360 nan 0.000 0.458 3 N N -0.524 118.075 118.700 -0.169 0.000 2.521 3 N HA -0.016 4.724 4.740 0.000 0.000 0.188 3 N C -0.611 174.584 175.510 -0.526 0.000 1.146 3 N CA 0.508 53.344 53.050 -0.357 0.000 0.893 3 N CB 0.059 38.265 38.487 -0.469 0.000 0.975 3 N HN 0.034 nan 8.380 nan 0.000 0.451 4 F N 0.528 120.416 119.950 -0.103 0.000 2.458 4 F HA 0.324 4.851 4.527 -0.000 0.000 0.336 4 F C 0.538 176.275 175.800 -0.105 0.000 1.114 4 F CA -1.096 56.840 58.000 -0.107 0.000 0.987 4 F CB 1.498 40.416 39.000 -0.137 0.000 1.130 4 F HN -0.258 nan 8.300 nan 0.000 0.458 5 Q N 3.738 123.586 119.800 0.081 0.000 2.325 5 Q HA 0.329 4.669 4.340 0.000 0.000 0.262 5 Q C -1.001 175.012 176.000 0.021 0.000 0.968 5 Q CA -0.594 55.220 55.803 0.020 0.000 0.877 5 Q CB 1.108 29.840 28.738 -0.010 0.000 1.253 5 Q HN 0.494 nan 8.270 nan 0.000 0.448 6 K N 2.629 123.018 120.400 -0.018 0.000 2.368 6 K HA 0.154 4.474 4.320 0.000 0.000 0.282 6 K C 0.041 176.637 176.600 -0.006 0.000 1.035 6 K CA -0.192 56.077 56.287 -0.030 0.000 0.973 6 K CB 1.052 33.479 32.500 -0.121 0.000 0.957 6 K HN 0.539 nan 8.250 nan 0.000 0.474 7 V N 2.298 122.219 119.914 0.011 0.000 2.599 7 V HA -0.018 4.102 4.120 0.000 0.000 0.237 7 V C 0.195 176.311 176.094 0.037 0.000 1.081 7 V CA 0.909 63.211 62.300 0.003 0.000 1.107 7 V CB 0.005 31.802 31.823 -0.043 0.000 0.808 7 V HN 0.941 nan 8.190 nan 0.000 0.486 8 E N -0.611 119.636 120.200 0.078 0.000 2.401 8 E HA 0.322 4.672 4.350 0.000 0.000 0.280 8 E C -1.220 175.495 176.600 0.192 0.000 1.039 8 E CA -0.919 55.549 56.400 0.114 0.000 0.814 8 E CB 1.794 31.538 29.700 0.073 0.000 1.275 8 E HN -0.078 nan 8.360 nan 0.000 0.448 9 K N 2.259 122.766 120.400 0.178 0.000 2.322 9 K HA 0.239 4.559 4.320 0.000 0.000 0.283 9 K C 0.284 176.870 176.600 -0.022 0.000 1.042 9 K CA -0.068 56.242 56.287 0.038 0.000 0.958 9 K CB 0.759 33.251 32.500 -0.013 0.000 0.984 9 K HN 0.674 nan 8.250 nan 0.000 0.473 10 I N 1.692 122.213 120.570 -0.082 0.000 2.512 10 I HA 0.095 4.265 4.170 0.000 0.000 0.247 10 I C 1.255 177.326 176.117 -0.076 0.000 1.094 10 I CA 0.675 61.959 61.300 -0.028 0.000 1.427 10 I CB 0.173 38.184 38.000 0.018 0.000 1.149 10 I HN 0.798 nan 8.210 nan 0.000 0.438 11 G N 0.107 108.819 108.800 -0.147 0.000 2.320 11 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 11 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 11 G C -1.720 173.076 174.900 -0.173 0.000 1.306 11 G CA -0.663 44.355 45.100 -0.135 0.000 0.836 11 G HN 0.043 nan 8.290 nan 0.000 0.517 12 E N -0.304 119.815 120.200 -0.136 0.000 2.191 12 E HA 0.538 4.888 4.350 0.000 0.000 0.263 12 E C 0.482 177.013 176.600 -0.115 0.000 0.881 12 E CA -0.536 55.784 56.400 -0.133 0.000 0.757 12 E CB 2.104 31.744 29.700 -0.100 0.000 1.147 12 E HN 0.679 nan 8.360 nan 0.000 0.414 13 G N 0.691 109.409 108.800 -0.136 0.000 2.882 13 G HA2 0.004 3.964 3.960 0.000 0.000 0.164 13 G HA3 0.004 3.964 3.960 0.000 0.000 0.164 13 G C 1.161 176.021 174.900 -0.066 0.000 1.429 13 G CA 0.420 45.452 45.100 -0.113 0.000 1.059 13 G HN 0.537 nan 8.290 nan 0.000 0.581 14 T N -2.378 112.161 114.554 -0.024 0.000 2.788 14 T HA 0.022 4.372 4.350 0.000 0.000 0.268 14 T C 0.628 175.427 174.700 0.165 0.000 1.044 14 T CA 1.676 63.819 62.100 0.071 0.000 1.139 14 T CB -0.506 68.433 68.868 0.120 0.000 0.867 14 T HN 0.916 nan 8.240 nan 0.000 0.454 15 Y N -1.412 118.870 120.300 -0.030 0.000 2.609 15 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 15 Y C 0.351 176.235 175.900 -0.026 0.000 1.129 15 Y CA -1.462 56.623 58.100 -0.025 0.000 1.040 15 Y CB 1.019 39.470 38.460 -0.016 0.000 1.310 15 Y HN 0.512 nan 8.280 nan 0.000 0.460 16 G N 0.286 109.054 108.800 -0.054 0.000 2.697 16 G HA2 0.057 4.017 3.960 0.000 0.000 0.240 16 G HA3 0.057 4.017 3.960 0.000 0.000 0.240 16 G C -1.677 173.128 174.900 -0.158 0.000 1.346 16 G CA -0.291 44.729 45.100 -0.134 0.000 0.887 16 G HN 1.359 nan 8.290 nan 0.000 0.569 17 V N -0.648 119.174 119.914 -0.154 0.000 2.709 17 V HA 0.615 4.735 4.120 0.000 0.000 0.308 17 V C 0.280 176.201 176.094 -0.287 0.000 1.062 17 V CA -0.701 61.456 62.300 -0.239 0.000 0.901 17 V CB 1.898 33.569 31.823 -0.253 0.000 1.003 17 V HN 1.013 nan 8.190 nan 0.000 0.425 18 V N 4.513 124.216 119.914 -0.351 0.000 2.398 18 V HA 0.524 4.644 4.120 0.000 0.000 0.286 18 V C -1.014 174.863 176.094 -0.363 0.000 1.026 18 V CA -0.623 61.541 62.300 -0.227 0.000 0.868 18 V CB 1.243 32.983 31.823 -0.139 0.000 0.982 18 V HN 0.748 nan 8.190 nan 0.000 0.443 19 Y N 2.353 122.679 120.300 0.044 0.000 2.468 19 Y HA 0.484 5.034 4.550 0.000 0.000 0.342 19 Y C 0.336 176.266 175.900 0.049 0.000 1.021 19 Y CA -0.894 57.231 58.100 0.043 0.000 1.079 19 Y CB 1.641 40.122 38.460 0.034 0.000 1.226 19 Y HN 0.471 nan 8.280 nan 0.000 0.460 20 K N 2.029 122.536 120.400 0.179 0.000 2.297 20 K HA 0.737 5.057 4.320 0.000 0.000 0.286 20 K C -1.055 175.542 176.600 -0.006 0.000 1.053 20 K CA -0.142 56.148 56.287 0.006 0.000 0.940 20 K CB 0.357 32.776 32.500 -0.135 0.000 1.019 20 K HN 0.829 nan 8.250 nan 0.000 0.475 21 A N 4.222 127.013 122.820 -0.048 0.000 2.556 21 A HA 0.600 4.920 4.320 0.000 0.000 0.294 21 A C -1.415 176.187 177.584 0.029 0.000 1.091 21 A CA -1.107 50.938 52.037 0.013 0.000 0.704 21 A CB 1.232 20.259 19.000 0.045 0.000 1.300 21 A HN 0.923 nan 8.150 nan 0.000 0.406 22 R N 1.450 121.994 120.500 0.074 0.000 2.599 22 R HA 0.495 4.835 4.340 0.000 0.000 0.295 22 R C -0.932 175.417 176.300 0.082 0.000 0.963 22 R CA -0.819 55.319 56.100 0.065 0.000 0.883 22 R CB 1.301 31.593 30.300 -0.012 0.000 1.171 22 R HN 0.586 nan 8.270 nan 0.000 0.450 23 N N 2.559 121.271 118.700 0.019 0.000 2.431 23 N HA -0.008 4.732 4.740 0.000 0.000 0.265 23 N C 0.055 175.456 175.510 -0.181 0.000 1.184 23 N CA 0.187 53.087 53.050 -0.249 0.000 0.943 23 N CB 1.067 39.425 38.487 -0.214 0.000 1.080 23 N HN 0.661 nan 8.380 nan 0.000 0.477 24 K N 3.147 123.415 120.400 -0.220 0.000 2.148 24 K HA -0.044 4.276 4.320 0.000 0.000 0.204 24 K C 1.533 178.060 176.600 -0.123 0.000 1.050 24 K CA 1.007 57.211 56.287 -0.140 0.000 0.942 24 K CB 0.263 32.682 32.500 -0.135 0.000 0.724 24 K HN 0.523 nan 8.250 nan 0.000 0.446 25 L N 0.178 121.308 121.223 -0.155 0.000 2.162 25 L HA -0.076 4.264 4.340 0.000 0.000 0.205 25 L C 2.496 179.314 176.870 -0.087 0.000 1.086 25 L CA 1.274 56.046 54.840 -0.115 0.000 0.778 25 L CB -0.308 41.676 42.059 -0.126 0.000 0.928 25 L HN 0.286 nan 8.230 nan 0.000 0.446 26 T N -4.775 109.724 114.554 -0.092 0.000 3.014 26 T HA 0.250 4.600 4.350 0.000 0.000 0.250 26 T C 1.517 176.195 174.700 -0.037 0.000 1.060 26 T CA 0.556 62.622 62.100 -0.056 0.000 1.040 26 T CB 0.806 69.645 68.868 -0.048 0.000 0.971 26 T HN 0.399 nan 8.240 nan 0.000 0.497 27 G N 1.449 110.223 108.800 -0.044 0.000 2.199 27 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 27 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 27 G C -0.104 174.791 174.900 -0.008 0.000 0.982 27 G CA 0.238 45.323 45.100 -0.025 0.000 0.632 27 G HN 0.851 nan 8.290 nan 0.000 0.529 28 E N 0.764 120.965 120.200 0.001 0.000 2.417 28 E HA 0.339 4.689 4.350 0.000 0.000 0.261 28 E C 0.319 176.947 176.600 0.046 0.000 1.000 28 E CA -0.253 56.167 56.400 0.034 0.000 0.919 28 E CB 0.512 30.244 29.700 0.052 0.000 0.955 28 E HN 0.172 nan 8.360 nan 0.000 0.455 29 V N 6.144 126.077 119.914 0.031 0.000 2.461 29 V HA 0.224 4.344 4.120 0.000 0.000 0.275 29 V C 0.306 176.425 176.094 0.042 0.000 1.047 29 V CA -0.333 61.948 62.300 -0.030 0.000 0.955 29 V CB 0.898 32.630 31.823 -0.151 0.000 0.988 29 V HN 0.547 nan 8.190 nan 0.000 0.471 30 V N 2.262 122.204 119.914 0.047 0.000 3.074 30 V HA 1.017 5.137 4.120 0.000 0.000 0.314 30 V C -0.057 176.132 176.094 0.159 0.000 1.117 30 V CA -1.090 61.297 62.300 0.144 0.000 1.014 30 V CB 1.992 33.892 31.823 0.127 0.000 1.057 30 V HN 0.962 nan 8.190 nan 0.000 0.438 31 A N 2.743 125.728 122.820 0.274 0.000 2.276 31 A HA 0.826 5.146 4.320 0.000 0.000 0.316 31 A C -0.600 177.118 177.584 0.223 0.000 1.229 31 A CA -0.586 51.616 52.037 0.275 0.000 0.851 31 A CB 0.348 19.519 19.000 0.285 0.000 1.165 31 A HN 0.924 nan 8.150 nan 0.000 0.513 32 L N 2.600 123.924 121.223 0.168 0.000 2.272 32 L HA 0.400 4.740 4.340 0.000 0.000 0.289 32 L C 0.372 177.388 176.870 0.243 0.000 1.032 32 L CA -0.383 54.545 54.840 0.147 0.000 0.810 32 L CB 1.536 43.630 42.059 0.058 0.000 1.205 32 L HN 0.731 nan 8.230 nan 0.000 0.422 33 K N 4.732 125.274 120.400 0.236 0.000 2.267 33 K HA 0.215 4.535 4.320 0.000 0.000 0.282 33 K C -0.415 176.233 176.600 0.080 0.000 1.078 33 K CA -0.526 55.845 56.287 0.140 0.000 0.903 33 K CB 0.724 33.329 32.500 0.174 0.000 1.111 33 K HN 0.364 nan 8.250 nan 0.000 0.475 34 K N 5.675 126.110 120.400 0.059 0.000 2.227 34 K HA 0.268 4.588 4.320 0.000 0.000 0.280 34 K C -0.984 175.526 176.600 -0.151 0.000 1.041 34 K CA -0.457 55.737 56.287 -0.154 0.000 0.905 34 K CB 0.603 33.104 32.500 0.003 0.000 1.068 34 K HN 0.569 nan 8.250 nan 0.000 0.470 35 I N 4.519 124.961 120.570 -0.214 0.000 2.439 35 I HA 0.291 4.461 4.170 0.000 0.000 0.283 35 I C -0.067 175.996 176.117 -0.090 0.000 1.023 35 I CA -0.768 60.500 61.300 -0.054 0.000 1.100 35 I CB 1.774 39.817 38.000 0.072 0.000 1.238 35 I HN 0.506 nan 8.210 nan 0.000 0.445 36 R N 5.765 126.242 120.500 -0.039 0.000 2.491 36 R HA 0.484 4.824 4.340 0.000 0.000 0.283 36 R C -1.008 175.283 176.300 -0.014 0.000 1.072 36 R CA -0.162 55.917 56.100 -0.035 0.000 1.048 36 R CB 0.613 30.907 30.300 -0.011 0.000 0.983 36 R HN 0.559 nan 8.270 nan 0.000 0.450 37 L N 3.676 124.888 121.223 -0.018 0.000 2.295 37 L HA 0.254 4.594 4.340 0.000 0.000 0.285 37 L C -0.422 176.448 176.870 -0.000 0.000 1.035 37 L CA -0.694 54.142 54.840 -0.006 0.000 0.806 37 L CB 1.755 43.813 42.059 -0.002 0.000 1.214 37 L HN 0.515 nan 8.230 nan 0.000 0.426 38 D N 2.204 122.604 120.400 0.000 0.000 2.551 38 D HA 0.045 4.685 4.640 0.000 0.000 0.223 38 D C 1.118 177.420 176.300 0.004 0.000 1.144 38 D CA 0.102 54.104 54.000 0.002 0.000 1.025 38 D CB 0.895 41.694 40.800 -0.000 0.000 1.085 38 D HN 0.505 nan 8.370 nan 0.000 0.506 39 T N 0.737 115.295 114.554 0.007 0.000 3.051 39 T HA -0.103 4.247 4.350 0.000 0.000 0.269 39 T C 1.205 175.910 174.700 0.009 0.000 1.127 39 T CA 0.982 63.088 62.100 0.010 0.000 1.107 39 T CB 0.292 69.168 68.868 0.013 0.000 0.898 39 T HN 0.213 nan 8.240 nan 0.000 0.517 40 E N -0.222 119.982 120.200 0.007 0.000 2.562 40 E HA 0.132 4.482 4.350 0.000 0.000 0.214 40 E C 1.805 178.408 176.600 0.005 0.000 0.979 40 E CA 0.209 56.613 56.400 0.006 0.000 1.002 40 E CB 0.641 30.345 29.700 0.007 0.000 1.048 40 E HN 0.597 nan 8.360 nan 0.000 0.488 41 T N -2.477 112.079 114.554 0.004 0.000 3.426 41 T HA 0.168 4.518 4.350 0.000 0.000 0.195 41 T C 1.153 175.854 174.700 0.001 0.000 0.963 41 T CA -0.238 61.864 62.100 0.003 0.000 1.154 41 T CB -0.017 68.852 68.868 0.002 0.000 1.377 41 T HN -0.192 nan 8.240 nan 0.000 0.342 42 E N 1.381 121.581 120.200 -0.001 0.000 2.489 42 E HA 0.414 4.764 4.350 0.000 0.000 0.204 42 E C 1.334 177.930 176.600 -0.006 0.000 1.006 42 E CA 0.653 57.051 56.400 -0.004 0.000 0.936 42 E CB 0.711 30.406 29.700 -0.007 0.000 1.002 42 E HN 0.837 nan 8.360 nan 0.000 0.488 43 G N 1.112 109.911 108.800 -0.003 0.000 2.512 43 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 43 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 43 G C -0.023 174.873 174.900 -0.007 0.000 1.199 43 G CA -0.175 44.924 45.100 -0.001 0.000 0.941 43 G HN 0.079 nan 8.290 nan 0.000 0.569 44 V N 4.110 124.020 119.914 -0.007 0.000 2.521 44 V HA 0.402 4.522 4.120 0.000 0.000 0.286 44 V C -0.995 175.071 176.094 -0.046 0.000 1.034 44 V CA -0.246 62.043 62.300 -0.018 0.000 1.045 44 V CB 0.814 32.635 31.823 -0.004 0.000 0.974 44 V HN 0.714 nan 8.190 nan 0.000 0.480 45 P HA 0.127 nan 4.420 nan 0.000 0.271 45 P C 0.911 178.117 177.300 -0.158 0.000 1.218 45 P CA -0.175 62.850 63.100 -0.125 0.000 0.780 45 P CB 0.861 32.454 31.700 -0.179 0.000 0.901 46 S N 0.919 116.540 115.700 -0.132 0.000 2.399 46 S HA -0.184 4.286 4.470 0.000 0.000 0.231 46 S C 1.749 176.249 174.600 -0.166 0.000 1.022 46 S CA 1.820 59.953 58.200 -0.112 0.000 0.983 46 S CB -1.906 61.252 63.200 -0.070 0.000 0.803 46 S HN 0.658 nan 8.310 nan 0.000 0.480 47 T N 0.852 115.237 114.554 -0.282 0.000 2.720 47 T HA 0.004 4.354 4.350 0.000 0.000 0.268 47 T C 2.018 176.430 174.700 -0.481 0.000 1.037 47 T CA 1.336 63.190 62.100 -0.410 0.000 1.144 47 T CB -1.046 67.428 68.868 -0.656 0.000 0.864 47 T HN 0.593 nan 8.240 nan 0.000 0.444 48 A N 1.431 123.886 122.820 -0.609 0.000 1.898 48 A HA 0.149 4.469 4.320 0.000 0.000 0.216 48 A C 2.442 179.994 177.584 -0.053 0.000 1.181 48 A CA 1.280 53.183 52.037 -0.224 0.000 0.620 48 A CB -0.869 18.060 19.000 -0.118 0.000 0.819 48 A HN 0.572 nan 8.150 nan 0.000 0.442 49 I N -0.929 119.594 120.570 -0.078 0.000 2.208 49 I HA -0.304 3.866 4.170 0.000 0.000 0.245 49 I C 2.860 178.973 176.117 -0.007 0.000 1.097 49 I CA 1.572 62.855 61.300 -0.028 0.000 1.363 49 I CB -0.261 37.719 38.000 -0.033 0.000 1.051 49 I HN 0.304 nan 8.210 nan 0.000 0.413 50 R N 0.193 120.682 120.500 -0.017 0.000 2.062 50 R HA -0.185 4.155 4.340 0.000 0.000 0.229 50 R C 2.284 178.621 176.300 0.062 0.000 1.128 50 R CA 1.536 57.645 56.100 0.015 0.000 0.960 50 R CB -0.307 29.996 30.300 0.004 0.000 0.855 50 R HN 0.373 nan 8.270 nan 0.000 0.432 51 E N 0.940 121.199 120.200 0.098 0.000 2.058 51 E HA -0.213 4.137 4.350 0.000 0.000 0.194 51 E C 1.872 178.543 176.600 0.119 0.000 0.997 51 E CA 1.417 57.926 56.400 0.181 0.000 0.801 51 E CB -0.041 29.846 29.700 0.311 0.000 0.746 51 E HN 0.255 nan 8.360 nan 0.000 0.450 52 I N 1.116 121.742 120.570 0.093 0.000 2.142 52 I HA -0.280 3.890 4.170 0.000 0.000 0.240 52 I C 2.778 178.906 176.117 0.018 0.000 1.078 52 I CA 1.369 62.695 61.300 0.043 0.000 1.343 52 I CB -0.477 37.541 38.000 0.029 0.000 1.046 52 I HN 0.200 nan 8.210 nan 0.000 0.405 53 S N 1.484 117.197 115.700 0.022 0.000 2.370 53 S HA -0.152 4.319 4.470 0.000 0.000 0.226 53 S C 1.986 176.590 174.600 0.006 0.000 1.033 53 S CA 1.163 59.371 58.200 0.013 0.000 1.011 53 S CB -0.949 62.259 63.200 0.013 0.000 0.852 53 S HN 0.412 nan 8.310 nan 0.000 0.457 54 L N -0.144 121.086 121.223 0.013 0.000 2.095 54 L HA 0.083 4.423 4.340 0.000 0.000 0.204 54 L C 2.455 179.290 176.870 -0.058 0.000 1.080 54 L CA 0.468 55.311 54.840 0.005 0.000 0.759 54 L CB -0.550 41.543 42.059 0.058 0.000 0.914 54 L HN 0.266 nan 8.230 nan 0.000 0.439 55 L N 0.198 121.364 121.223 -0.096 0.000 2.201 55 L HA -0.153 4.187 4.340 0.000 0.000 0.212 55 L C 2.348 179.165 176.870 -0.088 0.000 1.105 55 L CA 1.606 56.349 54.840 -0.162 0.000 0.775 55 L CB -0.746 41.243 42.059 -0.117 0.000 0.913 55 L HN 0.162 nan 8.230 nan 0.000 0.440 56 K N -0.858 119.513 120.400 -0.049 0.000 2.362 56 K HA -0.118 4.202 4.320 0.000 0.000 0.200 56 K C 1.727 178.318 176.600 -0.015 0.000 1.046 56 K CA 0.834 57.103 56.287 -0.031 0.000 0.952 56 K CB 0.105 32.595 32.500 -0.017 0.000 0.753 56 K HN 0.435 nan 8.250 nan 0.000 0.466 57 E N 0.284 120.478 120.200 -0.011 0.000 2.166 57 E HA 0.049 4.399 4.350 0.000 0.000 0.192 57 E C 0.042 176.662 176.600 0.033 0.000 0.967 57 E CA 0.109 56.518 56.400 0.015 0.000 0.840 57 E CB 0.353 30.066 29.700 0.021 0.000 0.795 57 E HN 0.127 nan 8.360 nan 0.000 0.470 58 L N 2.954 124.184 121.223 0.012 0.000 2.395 58 L HA 0.133 4.473 4.340 0.000 0.000 0.268 58 L C 0.085 176.951 176.870 -0.007 0.000 1.223 58 L CA -0.141 54.752 54.840 0.088 0.000 1.093 58 L CB -0.307 41.742 42.059 -0.017 0.000 1.349 58 L HN 0.054 nan 8.230 nan 0.000 0.427 59 N N 2.580 121.272 118.700 -0.013 0.000 2.485 59 N HA 0.184 4.924 4.740 0.000 0.000 0.243 59 N C -1.154 174.103 175.510 -0.421 0.000 0.987 59 N CA -0.402 52.558 53.050 -0.150 0.000 0.940 59 N CB 0.606 39.049 38.487 -0.074 0.000 1.122 59 N HN 0.503 nan 8.380 nan 0.000 0.509 60 H N 2.732 121.478 119.070 -0.540 0.000 2.996 60 H HA 0.332 4.888 4.556 0.000 0.000 0.368 60 H C -2.033 173.094 175.328 -0.334 0.000 1.185 60 H CA -1.218 54.437 56.048 -0.655 0.000 1.160 60 H CB 2.075 31.235 29.762 -1.003 0.000 1.820 60 H HN 0.309 nan 8.280 nan 0.000 0.547 61 P HA -0.070 nan 4.420 nan 0.000 0.219 61 P C -0.205 177.023 177.300 -0.120 0.000 1.146 61 P CA 1.390 64.303 63.100 -0.311 0.000 0.808 61 P CB 0.229 31.708 31.700 -0.368 0.000 0.779 62 N N -1.486 117.260 118.700 0.077 0.000 2.214 62 N HA 0.215 4.955 4.740 0.000 0.000 0.214 62 N C -0.155 175.400 175.510 0.075 0.000 1.132 62 N CA -0.102 53.009 53.050 0.102 0.000 0.856 62 N CB 0.276 38.838 38.487 0.125 0.000 1.020 62 N HN 0.122 nan 8.380 nan 0.000 0.509 63 I N 0.528 121.134 120.570 0.060 0.000 2.433 63 I HA 0.210 4.380 4.170 0.000 0.000 0.292 63 I C -0.012 176.110 176.117 0.008 0.000 1.001 63 I CA -1.119 60.214 61.300 0.055 0.000 1.119 63 I CB 2.133 40.139 38.000 0.009 0.000 1.289 63 I HN -0.195 nan 8.210 nan 0.000 0.438 64 V N 6.643 126.580 119.914 0.038 0.000 2.720 64 V HA -0.080 4.040 4.120 0.000 0.000 0.307 64 V C 0.444 176.579 176.094 0.069 0.000 1.071 64 V CA 0.479 62.796 62.300 0.028 0.000 1.199 64 V CB 0.731 32.547 31.823 -0.012 0.000 0.900 64 V HN 0.707 nan 8.190 nan 0.000 0.494 65 K N 5.584 126.042 120.400 0.096 0.000 2.276 65 K HA 0.360 4.680 4.320 0.000 0.000 0.285 65 K C -0.707 175.986 176.600 0.154 0.000 1.062 65 K CA -0.740 55.594 56.287 0.079 0.000 0.918 65 K CB 0.949 33.464 32.500 0.025 0.000 1.055 65 K HN 0.605 nan 8.250 nan 0.000 0.477 66 L N 6.585 127.826 121.223 0.031 0.000 2.278 66 L HA 0.167 4.507 4.340 0.000 0.000 0.287 66 L C 0.183 176.953 176.870 -0.167 0.000 1.072 66 L CA 0.361 55.065 54.840 -0.226 0.000 0.819 66 L CB 0.635 42.538 42.059 -0.260 0.000 1.176 66 L HN 0.831 nan 8.230 nan 0.000 0.435 67 L N 2.804 123.916 121.223 -0.184 0.000 2.253 67 L HA 0.348 4.688 4.340 0.000 0.000 0.205 67 L C 0.065 176.886 176.870 -0.082 0.000 1.078 67 L CA 0.286 55.075 54.840 -0.085 0.000 0.805 67 L CB -0.028 42.015 42.059 -0.027 0.000 0.963 67 L HN 0.621 nan 8.230 nan 0.000 0.459 68 D N -1.857 118.462 120.400 -0.134 0.000 2.623 68 D HA 0.403 5.043 4.640 0.000 0.000 0.241 68 D C -1.485 174.739 176.300 -0.125 0.000 1.241 68 D CA -0.207 53.745 54.000 -0.080 0.000 0.788 68 D CB 2.759 43.552 40.800 -0.012 0.000 1.413 68 D HN -0.341 nan 8.370 nan 0.000 0.429 69 V N 2.683 122.561 119.914 -0.059 0.000 2.483 69 V HA 0.517 4.637 4.120 0.000 0.000 0.297 69 V C -0.111 175.976 176.094 -0.012 0.000 1.027 69 V CA -0.590 61.662 62.300 -0.080 0.000 0.855 69 V CB 1.441 33.221 31.823 -0.071 0.000 0.995 69 V HN 0.438 nan 8.190 nan 0.000 0.424 70 I N 4.829 125.382 120.570 -0.028 0.000 2.330 70 I HA 0.418 4.588 4.170 0.000 0.000 0.289 70 I C 0.037 176.168 176.117 0.024 0.000 1.001 70 I CA -0.396 60.942 61.300 0.064 0.000 1.193 70 I CB 0.869 38.915 38.000 0.076 0.000 1.345 70 I HN 0.561 nan 8.210 nan 0.000 0.461 71 H N 4.578 123.695 119.070 0.080 0.000 2.502 71 H HA 0.447 5.003 4.556 0.000 0.000 0.327 71 H C 0.008 175.386 175.328 0.084 0.000 1.099 71 H CA -0.206 55.884 56.048 0.071 0.000 1.323 71 H CB 1.771 31.558 29.762 0.041 0.000 1.450 71 H HN 0.594 nan 8.280 nan 0.000 0.502 72 T N -1.487 113.171 114.554 0.174 0.000 2.887 72 T HA 0.112 4.462 4.350 0.000 0.000 0.292 72 T C 1.110 175.873 174.700 0.105 0.000 1.087 72 T CA -0.989 61.192 62.100 0.136 0.000 1.009 72 T CB 2.483 71.432 68.868 0.136 0.000 1.203 72 T HN 0.664 nan 8.240 nan 0.000 0.518 73 E N 0.567 120.814 120.200 0.079 0.000 2.086 73 E HA -0.244 4.106 4.350 0.000 0.000 0.200 73 E C 1.174 177.801 176.600 0.046 0.000 1.012 73 E CA 2.083 58.518 56.400 0.058 0.000 0.812 73 E CB -0.103 29.623 29.700 0.044 0.000 0.743 73 E HN 0.704 nan 8.360 nan 0.000 0.453 74 N N -1.111 117.612 118.700 0.040 0.000 2.227 74 N HA 0.140 4.880 4.740 0.000 0.000 0.196 74 N C -0.845 174.662 175.510 -0.006 0.000 1.142 74 N CA 0.051 53.112 53.050 0.020 0.000 0.887 74 N CB 0.905 39.405 38.487 0.020 0.000 1.022 74 N HN -0.122 nan 8.380 nan 0.000 0.500 75 K N 0.096 120.489 120.400 -0.012 0.000 2.477 75 K HA 0.496 4.816 4.320 0.000 0.000 0.255 75 K C -1.835 174.698 176.600 -0.111 0.000 0.952 75 K CA -0.734 55.488 56.287 -0.108 0.000 0.826 75 K CB 2.413 34.794 32.500 -0.198 0.000 1.331 75 K HN -0.198 nan 8.250 nan 0.000 0.437 76 L N 2.598 123.697 121.223 -0.206 0.000 2.362 76 L HA 0.487 4.827 4.340 0.000 0.000 0.275 76 L C -1.756 174.956 176.870 -0.264 0.000 0.998 76 L CA -0.330 54.399 54.840 -0.184 0.000 0.820 76 L CB 1.015 42.984 42.059 -0.150 0.000 1.270 76 L HN 0.539 nan 8.230 nan 0.000 0.415 77 Y N 4.927 125.164 120.300 -0.106 0.000 2.341 77 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 77 Y C -0.414 175.395 175.900 -0.151 0.000 0.965 77 Y CA -0.679 57.360 58.100 -0.101 0.000 1.108 77 Y CB 1.486 39.874 38.460 -0.120 0.000 1.180 77 Y HN 0.316 nan 8.280 nan 0.000 0.458 78 L N 4.762 125.985 121.223 0.001 0.000 2.275 78 L HA 0.499 4.839 4.340 0.000 0.000 0.288 78 L C -0.663 176.062 176.870 -0.241 0.000 1.046 78 L CA -1.049 53.678 54.840 -0.188 0.000 0.805 78 L CB 0.911 42.830 42.059 -0.233 0.000 1.193 78 L HN 0.323 nan 8.230 nan 0.000 0.426 79 V N 4.043 123.748 119.914 -0.347 0.000 2.350 79 V HA 0.372 4.492 4.120 0.000 0.000 0.276 79 V C -0.166 175.718 176.094 -0.348 0.000 1.028 79 V CA -0.205 61.930 62.300 -0.274 0.000 0.860 79 V CB 0.691 32.383 31.823 -0.219 0.000 0.990 79 V HN 0.397 nan 8.190 nan 0.000 0.453 80 F N 2.179 122.118 119.950 -0.018 0.000 2.523 80 F HA 0.468 4.995 4.527 0.000 0.000 0.329 80 F C 0.836 176.654 175.800 0.030 0.000 1.061 80 F CA -1.064 56.937 58.000 0.001 0.000 0.967 80 F CB 1.312 40.313 39.000 0.001 0.000 1.218 80 F HN 0.622 nan 8.300 nan 0.000 0.480 81 E N 1.037 121.378 120.200 0.236 0.000 2.442 81 E HA -0.006 4.344 4.350 0.000 0.000 0.262 81 E C -1.160 175.542 176.600 0.170 0.000 1.004 81 E CA -0.208 56.288 56.400 0.160 0.000 0.928 81 E CB 0.517 30.267 29.700 0.083 0.000 0.937 81 E HN 0.460 nan 8.360 nan 0.000 0.446 82 F N 3.731 123.674 119.950 -0.010 0.000 2.411 82 F HA 0.354 4.881 4.527 -0.000 0.000 0.350 82 F C -1.180 174.515 175.800 -0.175 0.000 1.114 82 F CA -0.782 57.176 58.000 -0.069 0.000 1.135 82 F CB 0.517 39.480 39.000 -0.061 0.000 1.120 82 F HN 0.404 nan 8.300 nan 0.000 0.495 83 L N 6.255 126.978 121.223 -0.833 0.000 2.334 83 L HA 0.311 4.651 4.340 0.000 0.000 0.272 83 L C 1.259 177.440 176.870 -1.149 0.000 1.020 83 L CA -0.543 53.824 54.840 -0.788 0.000 0.812 83 L CB 1.265 43.072 42.059 -0.421 0.000 1.264 83 L HN 0.590 nan 8.230 nan 0.000 0.439 84 H N 0.922 119.677 119.070 -0.525 0.000 2.495 84 H HA 0.010 4.567 4.556 0.000 0.000 0.287 84 H C -0.065 175.123 175.328 -0.234 0.000 1.033 84 H CA 0.845 56.689 56.048 -0.340 0.000 1.307 84 H CB 0.467 30.187 29.762 -0.071 0.000 1.401 84 H HN 0.663 nan 8.280 nan 0.000 0.555 85 Q N -0.008 119.710 119.800 -0.138 0.000 2.874 85 Q HA 0.157 4.497 4.340 0.000 0.000 0.303 85 Q C -1.782 174.157 176.000 -0.101 0.000 0.876 85 Q CA -0.998 54.762 55.803 -0.072 0.000 0.765 85 Q CB 1.444 30.206 28.738 0.038 0.000 1.478 85 Q HN 0.096 nan 8.270 nan 0.000 0.434 86 D N 0.621 120.990 120.400 -0.053 0.000 2.277 86 D HA 0.173 4.813 4.640 0.000 0.000 0.250 86 D C 0.488 176.789 176.300 0.001 0.000 1.032 86 D CA -0.660 53.301 54.000 -0.064 0.000 0.947 86 D CB 1.849 42.612 40.800 -0.062 0.000 1.159 86 D HN 0.526 nan 8.370 nan 0.000 0.460 87 L N 1.147 122.353 121.223 -0.028 0.000 2.046 87 L HA -0.167 4.173 4.340 0.000 0.000 0.208 87 L C 2.334 179.294 176.870 0.151 0.000 1.077 87 L CA 1.730 56.605 54.840 0.059 0.000 0.747 87 L CB -0.795 41.251 42.059 -0.022 0.000 0.896 87 L HN 0.525 nan 8.230 nan 0.000 0.432 88 K N -1.025 119.422 120.400 0.080 0.000 2.044 88 K HA -0.196 4.124 4.320 0.000 0.000 0.210 88 K C 1.855 178.513 176.600 0.098 0.000 1.049 88 K CA 2.171 58.512 56.287 0.089 0.000 0.927 88 K CB -0.390 32.143 32.500 0.055 0.000 0.713 88 K HN 0.418 nan 8.250 nan 0.000 0.443 89 T N 1.085 115.695 114.554 0.093 0.000 2.746 89 T HA -0.139 4.211 4.350 0.000 0.000 0.267 89 T C 1.484 176.266 174.700 0.136 0.000 1.039 89 T CA 1.376 63.532 62.100 0.095 0.000 1.142 89 T CB -0.411 68.505 68.868 0.081 0.000 0.866 89 T HN 0.289 nan 8.240 nan 0.000 0.444 90 F N 1.831 121.805 119.950 0.040 0.000 2.095 90 F HA -0.103 4.424 4.527 0.000 0.000 0.298 90 F C 2.226 178.072 175.800 0.077 0.000 1.104 90 F CA 1.385 59.425 58.000 0.067 0.000 1.232 90 F CB -0.466 38.590 39.000 0.093 0.000 0.987 90 F HN 0.073 nan 8.300 nan 0.000 0.475 91 M N -0.206 119.418 119.600 0.041 0.000 2.117 91 M HA -0.218 4.262 4.480 0.000 0.000 0.262 91 M C 1.793 178.048 176.300 -0.075 0.000 1.065 91 M CA 1.832 57.102 55.300 -0.050 0.000 1.114 91 M CB -0.705 31.945 32.600 0.082 0.000 1.361 91 M HN 0.052 nan 8.290 nan 0.000 0.408 92 D N 0.814 121.205 120.400 -0.015 0.000 2.123 92 D HA -0.106 4.534 4.640 0.000 0.000 0.196 92 D C 1.947 178.220 176.300 -0.044 0.000 0.992 92 D CA 1.694 55.688 54.000 -0.011 0.000 0.833 92 D CB -0.224 40.589 40.800 0.022 0.000 0.954 92 D HN 0.346 nan 8.370 nan 0.000 0.455 93 A N 0.021 122.801 122.820 -0.066 0.000 2.121 93 A HA -0.056 4.264 4.320 0.000 0.000 0.218 93 A C 2.106 179.609 177.584 -0.135 0.000 1.154 93 A CA 1.165 53.156 52.037 -0.076 0.000 0.679 93 A CB -0.051 18.921 19.000 -0.047 0.000 0.795 93 A HN 0.123 nan 8.150 nan 0.000 0.458 94 S N -0.769 114.796 115.700 -0.225 0.000 2.540 94 S HA 0.368 4.838 4.470 0.000 0.000 0.218 94 S C 1.878 176.401 174.600 -0.128 0.000 0.977 94 S CA 0.335 58.393 58.200 -0.236 0.000 0.918 94 S CB 0.212 63.147 63.200 -0.441 0.000 0.806 94 S HN 0.725 nan 8.310 nan 0.000 0.496 95 A N 1.911 124.678 122.820 -0.088 0.000 1.948 95 A HA -0.091 4.229 4.320 0.000 0.000 0.220 95 A C 1.877 179.435 177.584 -0.043 0.000 1.177 95 A CA 1.373 53.379 52.037 -0.052 0.000 0.636 95 A CB -0.537 18.444 19.000 -0.031 0.000 0.815 95 A HN 0.510 nan 8.150 nan 0.000 0.449 96 L N -1.177 120.022 121.223 -0.040 0.000 2.298 96 L HA -0.025 4.315 4.340 0.000 0.000 0.209 96 L C 2.597 179.448 176.870 -0.032 0.000 1.084 96 L CA 1.478 56.300 54.840 -0.030 0.000 0.816 96 L CB -0.404 41.642 42.059 -0.021 0.000 0.967 96 L HN 0.598 nan 8.230 nan 0.000 0.460 97 T N -3.238 111.292 114.554 -0.041 0.000 3.037 97 T HA 0.372 4.722 4.350 0.000 0.000 0.251 97 T C 1.052 175.725 174.700 -0.045 0.000 1.079 97 T CA 0.331 62.407 62.100 -0.039 0.000 1.067 97 T CB 0.393 69.242 68.868 -0.033 0.000 0.948 97 T HN 0.383 nan 8.240 nan 0.000 0.496 98 G N 1.257 110.023 108.800 -0.057 0.000 2.814 98 G HA2 -0.068 3.892 3.960 0.000 0.000 0.677 98 G HA3 -0.068 3.892 3.960 0.000 0.000 0.677 98 G C -0.767 174.103 174.900 -0.050 0.000 1.429 98 G CA -0.578 44.493 45.100 -0.048 0.000 0.868 98 G HN 0.624 nan 8.290 nan 0.000 0.553 99 I N 1.898 122.459 120.570 -0.016 0.000 2.354 99 I HA 0.352 4.522 4.170 0.000 0.000 0.292 99 I C -1.813 174.332 176.117 0.047 0.000 0.989 99 I CA -2.080 59.242 61.300 0.036 0.000 1.188 99 I CB 1.985 40.056 38.000 0.119 0.000 1.342 99 I HN 0.286 nan 8.210 nan 0.000 0.457 100 P HA -0.004 nan 4.420 nan 0.000 0.266 100 P C 0.718 178.037 177.300 0.032 0.000 1.195 100 P CA -0.385 62.726 63.100 0.019 0.000 0.768 100 P CB 0.740 32.440 31.700 -0.000 0.000 0.838 101 L N 4.996 126.241 121.223 0.037 0.000 2.012 101 L HA -0.085 4.255 4.340 0.000 0.000 0.210 101 L C -0.751 176.134 176.870 0.025 0.000 1.073 101 L CA 2.538 57.419 54.840 0.068 0.000 0.748 101 L CB -2.484 39.620 42.059 0.076 0.000 0.891 101 L HN 0.351 nan 8.230 nan 0.000 0.431 102 P HA -0.203 nan 4.420 nan 0.000 0.217 102 P C 1.890 179.140 177.300 -0.085 0.000 1.151 102 P CA 1.149 64.210 63.100 -0.065 0.000 0.849 102 P CB 0.012 31.675 31.700 -0.061 0.000 0.787 103 L N -1.007 120.155 121.223 -0.100 0.000 2.072 103 L HA -0.051 4.289 4.340 0.000 0.000 0.205 103 L C 2.184 178.899 176.870 -0.259 0.000 1.079 103 L CA 1.525 56.212 54.840 -0.255 0.000 0.752 103 L CB -1.133 40.774 42.059 -0.254 0.000 0.906 103 L HN -0.132 nan 8.230 nan 0.000 0.436 104 I N -0.375 120.184 120.570 -0.018 0.000 2.163 104 I HA -0.353 3.817 4.170 0.000 0.000 0.243 104 I C 2.554 178.796 176.117 0.208 0.000 1.085 104 I CA 1.707 63.108 61.300 0.168 0.000 1.347 104 I CB -0.497 37.673 38.000 0.284 0.000 1.044 104 I HN 0.300 nan 8.210 nan 0.000 0.408 105 K N 0.620 121.108 120.400 0.147 0.000 2.057 105 K HA -0.219 4.101 4.320 0.000 0.000 0.207 105 K C 2.394 179.123 176.600 0.215 0.000 1.049 105 K CA 1.845 58.200 56.287 0.114 0.000 0.931 105 K CB -0.119 32.253 32.500 -0.214 0.000 0.714 105 K HN 0.166 nan 8.250 nan 0.000 0.440 106 S N -0.472 115.284 115.700 0.094 0.000 2.356 106 S HA -0.161 4.309 4.470 0.000 0.000 0.223 106 S C 1.935 176.706 174.600 0.285 0.000 1.032 106 S CA 0.992 59.271 58.200 0.133 0.000 1.005 106 S CB -0.390 62.811 63.200 0.002 0.000 0.867 106 S HN 0.378 nan 8.310 nan 0.000 0.449 107 Y N 1.199 121.565 120.300 0.111 0.000 2.128 107 Y HA -0.033 4.517 4.550 0.000 0.000 0.284 107 Y C 2.384 178.334 175.900 0.082 0.000 1.154 107 Y CA 0.767 58.912 58.100 0.075 0.000 1.149 107 Y CB -1.381 37.120 38.460 0.068 0.000 0.976 107 Y HN 0.308 nan 8.280 nan 0.000 0.505 108 L N -0.792 120.610 121.223 0.297 0.000 2.042 108 L HA -0.227 4.113 4.340 0.000 0.000 0.210 108 L C 2.277 179.246 176.870 0.165 0.000 1.076 108 L CA 1.495 56.451 54.840 0.193 0.000 0.749 108 L CB -1.121 40.988 42.059 0.083 0.000 0.893 108 L HN 0.123 nan 8.230 nan 0.000 0.432 109 F N 0.214 120.171 119.950 0.012 0.000 2.095 109 F HA -0.271 4.256 4.527 0.000 0.000 0.298 109 F C 2.506 178.178 175.800 -0.214 0.000 1.104 109 F CA 2.097 59.854 58.000 -0.405 0.000 1.232 109 F CB -0.397 38.387 39.000 -0.360 0.000 0.987 109 F HN 0.224 nan 8.300 nan 0.000 0.475 110 Q N -0.054 119.733 119.800 -0.022 0.000 2.119 110 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 110 Q C 2.365 178.295 176.000 -0.115 0.000 0.972 110 Q CA 1.759 57.516 55.803 -0.078 0.000 0.847 110 Q CB -0.305 28.467 28.738 0.056 0.000 0.903 110 Q HN 0.462 nan 8.270 nan 0.000 0.433 111 L N 0.208 121.382 121.223 -0.081 0.000 2.046 111 L HA -0.200 4.140 4.340 0.000 0.000 0.208 111 L C 2.217 179.003 176.870 -0.139 0.000 1.077 111 L CA 0.912 55.692 54.840 -0.100 0.000 0.747 111 L CB -0.304 41.714 42.059 -0.069 0.000 0.896 111 L HN 0.241 nan 8.230 nan 0.000 0.432 112 L N -0.956 120.167 121.223 -0.167 0.000 2.201 112 L HA -0.198 4.142 4.340 0.000 0.000 0.212 112 L C 2.673 179.398 176.870 -0.242 0.000 1.105 112 L CA 1.025 55.754 54.840 -0.186 0.000 0.775 112 L CB -0.394 41.551 42.059 -0.190 0.000 0.913 112 L HN 0.334 nan 8.230 nan 0.000 0.440 113 Q N -0.420 119.189 119.800 -0.317 0.000 2.046 113 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 113 Q C 2.344 178.158 176.000 -0.309 0.000 0.975 113 Q CA 1.474 57.119 55.803 -0.264 0.000 0.836 113 Q CB -0.386 28.224 28.738 -0.213 0.000 0.896 113 Q HN 0.601 nan 8.270 nan 0.000 0.428 114 G N 0.963 109.601 108.800 -0.270 0.000 2.418 114 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 114 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 114 G C 1.371 176.149 174.900 -0.203 0.000 1.158 114 G CA 0.465 45.374 45.100 -0.318 0.000 0.771 114 G HN 0.177 nan 8.290 nan 0.000 0.545 115 L N 1.216 122.320 121.223 -0.199 0.000 2.056 115 L HA 0.228 4.568 4.340 0.000 0.000 0.207 115 L C 3.129 179.792 176.870 -0.344 0.000 1.078 115 L CA 1.875 56.545 54.840 -0.284 0.000 0.749 115 L CB -0.679 41.211 42.059 -0.281 0.000 0.901 115 L HN 0.240 nan 8.230 nan 0.000 0.433 116 A N -1.226 121.481 122.820 -0.188 0.000 1.933 116 A HA -0.283 4.037 4.320 0.000 0.000 0.218 116 A C 2.284 179.878 177.584 0.017 0.000 1.175 116 A CA 1.876 53.876 52.037 -0.061 0.000 0.628 116 A CB -1.122 17.859 19.000 -0.032 0.000 0.814 116 A HN 0.487 nan 8.150 nan 0.000 0.444 117 F N 0.266 120.104 119.950 -0.186 0.000 2.134 117 F HA -0.239 4.288 4.527 0.000 0.000 0.299 117 F C 2.540 178.371 175.800 0.051 0.000 1.097 117 F CA 1.688 59.620 58.000 -0.112 0.000 1.264 117 F CB -0.515 38.199 39.000 -0.476 0.000 1.001 117 F HN 0.316 nan 8.300 nan 0.000 0.479 118 C N 0.012 119.394 119.300 0.136 0.000 2.413 118 C HA -0.234 4.226 4.460 0.000 0.000 0.277 118 C C 2.744 177.900 174.990 0.278 0.000 1.228 118 C CA 1.398 60.535 59.018 0.198 0.000 1.731 118 C CB -1.526 26.344 27.740 0.216 0.000 2.042 118 C HN 0.513 nan 8.230 nan 0.000 0.468 119 H N 1.180 120.368 119.070 0.196 0.000 2.389 119 H HA -0.054 4.502 4.556 0.000 0.000 0.299 119 H C 2.501 177.932 175.328 0.172 0.000 1.081 119 H CA 1.852 58.062 56.048 0.270 0.000 1.345 119 H CB -0.880 29.013 29.762 0.219 0.000 1.393 119 H HN 0.610 nan 8.280 nan 0.000 0.520 120 S N 0.047 115.845 115.700 0.164 0.000 2.507 120 S HA -0.115 4.355 4.470 0.000 0.000 0.235 120 S C 0.985 175.398 174.600 -0.312 0.000 0.988 120 S CA 0.828 58.996 58.200 -0.054 0.000 0.944 120 S CB -0.324 62.811 63.200 -0.108 0.000 0.762 120 S HN 0.485 nan 8.310 nan 0.000 0.526 121 H N 1.559 120.510 119.070 -0.199 0.000 2.487 121 H HA 0.371 4.927 4.556 0.000 0.000 0.290 121 H C 0.409 175.591 175.328 -0.242 0.000 1.081 121 H CA -0.027 55.873 56.048 -0.247 0.000 1.116 121 H CB 0.170 29.731 29.762 -0.335 0.000 1.560 121 H HN 0.484 nan 8.280 nan 0.000 0.548 122 R N -1.595 118.720 120.500 -0.308 0.000 3.422 122 R HA -0.144 4.196 4.340 0.000 0.000 0.267 122 R C -1.621 174.334 176.300 -0.575 0.000 1.074 122 R CA 0.548 56.078 56.100 -0.951 0.000 0.718 122 R CB -3.236 26.510 30.300 -0.923 0.000 1.157 122 R HN 0.107 nan 8.270 nan 0.000 0.440 123 V N 1.211 121.156 119.914 0.050 0.000 2.487 123 V HA 0.501 4.621 4.120 0.000 0.000 0.298 123 V C 0.513 176.957 176.094 0.584 0.000 1.028 123 V CA -0.868 61.611 62.300 0.298 0.000 0.860 123 V CB 1.854 33.846 31.823 0.283 0.000 0.991 123 V HN 0.303 nan 8.190 nan 0.000 0.427 124 L N 4.053 125.572 121.223 0.494 0.000 2.289 124 L HA 0.475 4.815 4.340 0.000 0.000 0.285 124 L C 1.342 178.377 176.870 0.275 0.000 1.049 124 L CA -0.604 54.464 54.840 0.379 0.000 0.804 124 L CB 1.189 43.383 42.059 0.225 0.000 1.195 124 L HN 0.758 nan 8.230 nan 0.000 0.428 125 H N 4.544 123.700 119.070 0.143 0.000 2.317 125 H HA 0.025 4.581 4.556 0.000 0.000 0.304 125 H C 0.723 176.011 175.328 -0.068 0.000 1.067 125 H CA 1.390 57.376 56.048 -0.103 0.000 1.352 125 H CB 0.548 30.149 29.762 -0.269 0.000 1.398 125 H HN 0.621 nan 8.280 nan 0.000 0.510 126 R N -0.282 120.335 120.500 0.194 0.000 3.994 126 R HA -0.181 4.159 4.340 0.000 0.000 0.403 126 R C -0.576 175.787 176.300 0.104 0.000 1.126 126 R CA 1.089 57.262 56.100 0.122 0.000 1.143 126 R CB -1.688 28.660 30.300 0.079 0.000 1.695 126 R HN 0.332 nan 8.270 nan 0.000 0.555 127 D N 0.231 120.787 120.400 0.260 0.000 2.914 127 D HA 0.209 4.849 4.640 0.000 0.000 0.349 127 D C -0.533 175.843 176.300 0.127 0.000 1.540 127 D CA -0.216 53.874 54.000 0.149 0.000 0.778 127 D CB 0.391 41.205 40.800 0.023 0.000 1.213 127 D HN 0.116 nan 8.370 nan 0.000 0.451 128 L N 2.146 123.367 121.223 -0.003 0.000 2.456 128 L HA 0.224 4.564 4.340 0.000 0.000 0.277 128 L C 0.506 177.172 176.870 -0.339 0.000 1.124 128 L CA 0.449 55.142 54.840 -0.245 0.000 0.880 128 L CB -0.069 41.858 42.059 -0.220 0.000 1.192 128 L HN 0.070 nan 8.230 nan 0.000 0.463 129 K N 2.755 122.905 120.400 -0.416 0.000 2.536 129 K HA 0.507 4.827 4.320 0.000 0.000 0.269 129 K C -2.696 173.679 176.600 -0.375 0.000 0.965 129 K CA -1.799 54.072 56.287 -0.692 0.000 0.860 129 K CB 1.749 33.873 32.500 -0.626 0.000 1.423 129 K HN -0.150 nan 8.250 nan 0.000 0.438 130 P HA -0.130 nan 4.420 nan 0.000 0.222 130 P C 0.574 177.816 177.300 -0.096 0.000 1.147 130 P CA 1.060 64.091 63.100 -0.115 0.000 0.790 130 P CB 0.198 31.903 31.700 0.007 0.000 0.780 131 Q N -0.804 118.932 119.800 -0.107 0.000 2.224 131 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 131 Q C 1.263 177.197 176.000 -0.110 0.000 0.970 131 Q CA 1.149 56.899 55.803 -0.089 0.000 0.865 131 Q CB -0.756 27.932 28.738 -0.084 0.000 0.922 131 Q HN 0.256 nan 8.270 nan 0.000 0.445 132 N N -0.593 118.027 118.700 -0.133 0.000 2.270 132 N HA 0.153 4.893 4.740 0.000 0.000 0.198 132 N C -0.821 174.601 175.510 -0.147 0.000 1.117 132 N CA 0.197 53.173 53.050 -0.123 0.000 0.845 132 N CB 0.624 39.059 38.487 -0.087 0.000 0.980 132 N HN 0.181 nan 8.380 nan 0.000 0.486 133 L N 1.187 122.312 121.223 -0.163 0.000 2.325 133 L HA 0.509 4.849 4.340 0.000 0.000 0.281 133 L C -0.617 176.137 176.870 -0.193 0.000 1.004 133 L CA -0.543 54.186 54.840 -0.185 0.000 0.823 133 L CB 1.723 43.663 42.059 -0.199 0.000 1.236 133 L HN -0.254 nan 8.230 nan 0.000 0.415 134 L N 5.186 126.286 121.223 -0.206 0.000 2.329 134 L HA 0.671 5.011 4.340 0.000 0.000 0.279 134 L C -0.261 176.455 176.870 -0.256 0.000 1.014 134 L CA -0.741 53.966 54.840 -0.221 0.000 0.814 134 L CB 2.120 44.047 42.059 -0.221 0.000 1.257 134 L HN 0.567 nan 8.230 nan 0.000 0.424 135 I N -0.212 120.204 120.570 -0.258 0.000 2.740 135 I HA 0.639 4.809 4.170 0.000 0.000 0.303 135 I C -0.812 175.218 176.117 -0.144 0.000 1.044 135 I CA -0.655 60.489 61.300 -0.259 0.000 1.064 135 I CB 2.070 39.848 38.000 -0.370 0.000 1.249 135 I HN 0.626 nan 8.210 nan 0.000 0.433 136 N N 1.327 119.988 118.700 -0.065 0.000 2.741 136 N HA 0.330 5.070 4.740 0.000 0.000 0.310 136 N C 0.564 176.140 175.510 0.110 0.000 1.295 136 N CA -0.200 52.904 53.050 0.089 0.000 0.893 136 N CB 0.441 38.972 38.487 0.073 0.000 1.247 136 N HN 0.732 nan 8.380 nan 0.000 0.596 137 T N -4.065 110.594 114.554 0.176 0.000 3.160 137 T HA 0.132 4.482 4.350 0.000 0.000 0.257 137 T C 0.284 175.004 174.700 0.033 0.000 1.147 137 T CA 0.607 62.719 62.100 0.019 0.000 1.064 137 T CB -0.457 68.342 68.868 -0.114 0.000 0.949 137 T HN 0.646 nan 8.240 nan 0.000 0.526 138 E N 0.118 120.352 120.200 0.056 0.000 2.624 138 E HA 0.400 4.750 4.350 0.000 0.000 0.210 138 E C 1.170 177.797 176.600 0.045 0.000 0.997 138 E CA -0.064 56.362 56.400 0.044 0.000 0.999 138 E CB 0.468 30.196 29.700 0.045 0.000 1.040 138 E HN 0.569 nan 8.360 nan 0.000 0.469 139 G N 1.122 109.959 108.800 0.061 0.000 2.176 139 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 139 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 139 G C 0.395 175.396 174.900 0.169 0.000 0.986 139 G CA -0.061 45.095 45.100 0.094 0.000 0.643 139 G HN 0.423 nan 8.290 nan 0.000 0.522 140 A N -0.131 122.746 122.820 0.094 0.000 2.340 140 A HA 0.820 5.140 4.320 0.000 0.000 0.268 140 A C -0.020 177.537 177.584 -0.046 0.000 1.100 140 A CA 0.228 52.293 52.037 0.046 0.000 0.803 140 A CB 0.873 19.871 19.000 -0.003 0.000 1.043 140 A HN 1.399 nan 8.150 nan 0.000 0.488 141 I N 0.641 121.144 120.570 -0.112 0.000 2.647 141 I HA 0.569 4.739 4.170 0.000 0.000 0.295 141 I C -0.956 175.064 176.117 -0.162 0.000 1.078 141 I CA -0.627 60.506 61.300 -0.278 0.000 1.048 141 I CB 1.854 39.510 38.000 -0.573 0.000 1.239 141 I HN 0.700 nan 8.210 nan 0.000 0.421 142 K N 7.213 127.515 120.400 -0.164 0.000 2.464 142 K HA 0.502 4.822 4.320 0.000 0.000 0.253 142 K C -1.458 175.094 176.600 -0.081 0.000 0.933 142 K CA -0.835 55.397 56.287 -0.092 0.000 0.801 142 K CB 2.506 34.964 32.500 -0.072 0.000 1.271 142 K HN 0.511 nan 8.250 nan 0.000 0.430 143 L N 2.397 123.612 121.223 -0.014 0.000 2.462 143 L HA 0.301 4.641 4.340 0.000 0.000 0.272 143 L C 0.276 177.271 176.870 0.208 0.000 1.166 143 L CA 0.071 54.925 54.840 0.025 0.000 0.880 143 L CB 0.526 42.645 42.059 0.100 0.000 1.142 143 L HN 0.782 nan 8.230 nan 0.000 0.473 144 A N 2.225 125.115 122.820 0.117 0.000 2.475 144 A HA 0.526 4.846 4.320 0.000 0.000 0.281 144 A C -0.456 177.236 177.584 0.179 0.000 1.263 144 A CA -0.472 51.659 52.037 0.156 0.000 0.776 144 A CB 1.046 20.003 19.000 -0.071 0.000 1.347 144 A HN 0.702 nan 8.150 nan 0.000 0.443 145 D N -1.455 118.985 120.400 0.067 0.000 3.205 145 D HA -0.160 4.480 4.640 0.000 0.000 0.227 145 D C -0.693 175.593 176.300 -0.022 0.000 1.171 145 D CA 0.631 54.639 54.000 0.012 0.000 0.929 145 D CB -1.076 39.687 40.800 -0.062 0.000 0.900 145 D HN 0.409 nan 8.370 nan 0.000 0.404 146 F N 0.277 120.184 119.950 -0.071 0.000 2.696 146 F HA 0.313 4.840 4.527 -0.000 0.000 0.296 146 F C 2.245 178.023 175.800 -0.036 0.000 1.181 146 F CA 0.346 58.268 58.000 -0.130 0.000 1.411 146 F CB 0.260 39.257 39.000 -0.006 0.000 1.014 146 F HN 0.352 nan 8.300 nan 0.000 0.512 147 G N -0.439 108.451 108.800 0.150 0.000 2.443 147 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 147 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 147 G C 1.387 176.326 174.900 0.066 0.000 1.131 147 G CA 0.494 45.743 45.100 0.248 0.000 0.775 147 G HN 0.266 nan 8.290 nan 0.000 0.547 148 L N 0.894 122.093 121.223 -0.041 0.000 2.628 148 L HA 0.534 4.874 4.340 0.000 0.000 0.229 148 L C 1.532 178.355 176.870 -0.078 0.000 1.137 148 L CA -0.601 54.203 54.840 -0.060 0.000 0.909 148 L CB -0.112 41.906 42.059 -0.068 0.000 1.137 148 L HN 0.201 nan 8.230 nan 0.000 0.470 149 A N 0.515 123.283 122.820 -0.087 0.000 2.332 149 A HA 0.656 4.976 4.320 0.000 0.000 0.258 149 A C 0.339 177.943 177.584 0.034 0.000 1.087 149 A CA -0.274 51.749 52.037 -0.024 0.000 0.802 149 A CB 0.355 19.409 19.000 0.090 0.000 1.042 149 A HN 0.428 nan 8.150 nan 0.000 0.489 150 R N -0.195 120.333 120.500 0.047 0.000 2.739 150 R HA 0.709 5.049 4.340 0.000 0.000 0.271 150 R C -0.724 175.588 176.300 0.021 0.000 1.010 150 R CA -0.116 55.982 56.100 -0.002 0.000 0.897 150 R CB 1.292 31.529 30.300 -0.106 0.000 1.236 150 R HN 1.030 nan 8.270 nan 0.000 0.466 151 A N 2.283 125.085 122.820 -0.031 0.000 2.409 151 A HA 0.518 4.838 4.320 0.000 0.000 0.262 151 A C -0.477 177.052 177.584 -0.092 0.000 1.113 151 A CA -0.564 51.432 52.037 -0.068 0.000 0.790 151 A CB -0.329 18.626 19.000 -0.075 0.000 1.046 151 A HN 0.589 nan 8.150 nan 0.000 0.496 152 F N 1.301 121.189 119.950 -0.103 0.000 2.497 152 F HA 0.843 5.370 4.527 0.000 0.000 0.331 152 F C 0.501 176.320 175.800 0.033 0.000 1.060 152 F CA -0.765 57.185 58.000 -0.084 0.000 0.989 152 F CB 1.024 40.000 39.000 -0.040 0.000 1.245 152 F HN 0.632 nan 8.300 nan 0.000 0.486 153 G N 0.184 109.222 108.800 0.397 0.000 2.461 153 G HA2 0.564 4.524 3.960 0.000 0.000 0.329 153 G HA3 0.564 4.524 3.960 0.000 0.000 0.329 153 G C -1.816 173.243 174.900 0.266 0.000 1.170 153 G CA -0.989 44.239 45.100 0.214 0.000 0.935 153 G HN 0.673 nan 8.290 nan 0.000 0.492 154 V N 3.048 123.036 119.914 0.123 0.000 2.326 154 V HA 0.360 4.480 4.120 0.000 0.000 0.281 154 V C -1.427 174.681 176.094 0.024 0.000 1.015 154 V CA -0.986 61.370 62.300 0.094 0.000 0.823 154 V CB 0.951 32.816 31.823 0.070 0.000 1.009 154 V HN 0.806 nan 8.190 nan 0.000 0.436 155 P HA 0.448 nan 4.420 nan 0.000 0.276 155 P C -0.262 177.008 177.300 -0.049 0.000 1.252 155 P CA -0.316 62.755 63.100 -0.050 0.000 0.802 155 P CB 1.242 32.859 31.700 -0.139 0.000 1.035 156 V N -0.563 119.299 119.914 -0.087 0.000 2.963 156 V HA 0.312 4.432 4.120 0.000 0.000 0.306 156 V C 0.674 176.574 176.094 -0.323 0.000 1.077 156 V CA -0.451 61.795 62.300 -0.089 0.000 1.124 156 V CB -0.063 31.697 31.823 -0.105 0.000 0.987 156 V HN 0.845 nan 8.190 nan 0.000 0.487 157 R N 1.851 122.102 120.500 -0.414 0.000 2.843 157 R HA 0.586 4.926 4.340 0.000 0.000 0.232 157 R C -0.212 175.721 176.300 -0.612 0.000 1.305 157 R CA -0.665 55.244 56.100 -0.318 0.000 1.096 157 R CB 0.309 30.523 30.300 -0.142 0.000 1.455 157 R HN 0.617 nan 8.270 nan 0.000 0.520 158 T N 1.488 115.898 114.554 -0.240 0.000 2.902 158 T HA 0.121 4.471 4.350 0.000 0.000 0.301 158 T C -0.828 173.622 174.700 -0.416 0.000 1.012 158 T CA 0.528 62.433 62.100 -0.324 0.000 1.151 158 T CB -0.168 68.582 68.868 -0.196 0.000 0.946 158 T HN 0.255 nan 8.240 nan 0.000 0.542 162 E N 2.434 122.597 120.200 -0.062 0.000 1.858 162 E HA 0.359 4.709 4.350 0.000 0.000 0.278 162 E C -0.926 175.611 176.600 -0.105 0.000 1.172 162 E CA 0.130 56.457 56.400 -0.123 0.000 1.127 162 E CB 0.863 30.554 29.700 -0.015 0.000 1.084 162 E HN 0.111 nan 8.360 nan 0.000 0.455 163 V N 1.667 121.471 119.914 -0.183 0.000 2.932 163 V HA 0.327 4.447 4.120 0.000 0.000 0.307 163 V C -1.002 175.016 176.094 -0.127 0.000 1.147 163 V CA -1.003 61.223 62.300 -0.123 0.000 0.951 163 V CB 2.256 34.017 31.823 -0.103 0.000 1.031 163 V HN 0.287 nan 8.190 nan 0.000 0.426 164 V N 2.986 122.871 119.914 -0.048 0.000 3.532 164 V HA -0.168 3.952 4.120 0.000 0.000 0.505 164 V C 0.295 176.407 176.094 0.031 0.000 0.682 164 V CA 0.707 63.017 62.300 0.016 0.000 2.056 164 V CB -1.213 30.634 31.823 0.039 0.000 2.484 164 V HN 1.082 nan 8.190 nan 0.000 0.509 165 T N 5.995 120.601 114.554 0.085 0.000 2.946 165 T HA 0.217 4.567 4.350 0.000 0.000 0.311 165 T C 1.104 175.893 174.700 0.148 0.000 1.063 165 T CA 0.349 62.501 62.100 0.087 0.000 1.139 165 T CB 0.795 69.726 68.868 0.105 0.000 0.994 165 T HN 0.919 nan 8.240 nan 0.000 0.547 166 L N 2.548 123.812 121.223 0.067 0.000 2.010 166 L HA -0.143 4.197 4.340 0.000 0.000 0.219 166 L C 1.906 178.926 176.870 0.250 0.000 1.077 166 L CA 2.053 56.964 54.840 0.117 0.000 0.773 166 L CB -0.828 41.297 42.059 0.110 0.000 0.892 166 L HN 0.765 nan 8.230 nan 0.000 0.436 167 W N -0.998 120.281 121.300 -0.035 0.000 2.364 167 W HA -0.189 4.471 4.660 0.000 0.000 0.281 167 W C 2.028 178.339 176.519 -0.346 0.000 1.219 167 W CA 1.048 58.248 57.345 -0.242 0.000 1.220 167 W CB -1.063 28.106 29.460 -0.485 0.000 1.127 167 W HN 0.306 nan 8.180 nan 0.000 0.556 168 Y N -1.156 119.385 120.300 0.402 0.000 2.555 168 Y HA 0.266 4.816 4.550 0.000 0.000 0.259 168 Y C 1.160 177.295 175.900 0.391 0.000 1.179 168 Y CA -0.560 57.767 58.100 0.378 0.000 1.230 168 Y CB -0.316 38.294 38.460 0.250 0.000 1.146 168 Y HN -0.343 nan 8.280 nan 0.000 0.526 169 R N 1.782 122.475 120.500 0.322 0.000 2.265 169 R HA 0.594 4.934 4.340 0.000 0.000 0.314 169 R C 0.064 176.251 176.300 -0.189 0.000 1.053 169 R CA -0.295 55.855 56.100 0.084 0.000 0.931 169 R CB 0.505 30.803 30.300 -0.003 0.000 1.024 169 R HN 0.219 nan 8.270 nan 0.000 0.457 170 A N 5.979 128.527 122.820 -0.452 0.000 2.386 170 A HA 0.255 4.575 4.320 0.000 0.000 0.248 170 A C -1.724 175.421 177.584 -0.730 0.000 1.082 170 A CA -1.367 50.000 52.037 -1.117 0.000 0.789 170 A CB 0.165 18.818 19.000 -0.579 0.000 1.025 170 A HN 0.676 nan 8.150 nan 0.000 0.490 171 P HA -0.209 nan 4.420 nan 0.000 0.216 171 P C 1.266 178.467 177.300 -0.165 0.000 1.150 171 P CA 1.667 64.561 63.100 -0.343 0.000 0.837 171 P CB 0.068 31.680 31.700 -0.147 0.000 0.786 172 E N 0.100 120.210 120.200 -0.149 0.000 2.204 172 E HA -0.141 4.209 4.350 0.000 0.000 0.194 172 E C 1.892 178.475 176.600 -0.029 0.000 0.989 172 E CA 1.162 57.538 56.400 -0.040 0.000 0.824 172 E CB -1.112 28.598 29.700 0.016 0.000 0.756 172 E HN 0.302 nan 8.360 nan 0.000 0.477 173 I N 0.898 121.403 120.570 -0.109 0.000 2.277 173 I HA -0.188 3.982 4.170 0.000 0.000 0.243 173 I C 2.675 178.801 176.117 0.014 0.000 1.094 173 I CA 0.650 61.894 61.300 -0.093 0.000 1.393 173 I CB -0.291 37.550 38.000 -0.264 0.000 1.078 173 I HN -0.015 nan 8.210 nan 0.000 0.417 174 L N 0.448 121.631 121.223 -0.066 0.000 2.127 174 L HA -0.182 4.158 4.340 0.000 0.000 0.211 174 L C 2.112 178.984 176.870 0.003 0.000 1.089 174 L CA 1.277 56.094 54.840 -0.038 0.000 0.757 174 L CB -0.341 41.646 42.059 -0.120 0.000 0.899 174 L HN 0.290 nan 8.230 nan 0.000 0.434 175 L N -0.475 120.748 121.223 -0.000 0.000 2.611 175 L HA 0.202 4.542 4.340 0.000 0.000 0.229 175 L C 1.247 178.114 176.870 -0.005 0.000 1.137 175 L CA 0.162 55.005 54.840 0.006 0.000 0.901 175 L CB -0.360 41.710 42.059 0.020 0.000 1.098 175 L HN 0.383 nan 8.230 nan 0.000 0.456 176 G N 0.223 109.033 108.800 0.017 0.000 2.323 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 176 G C 0.311 175.183 174.900 -0.046 0.000 1.040 176 G CA 0.006 45.068 45.100 -0.062 0.000 0.942 176 G HN 0.360 nan 8.290 nan 0.000 0.506 177 C N -0.223 119.084 119.300 0.010 0.000 2.679 177 C HA 0.212 4.672 4.460 0.000 0.000 0.417 177 C C 2.277 177.248 174.990 -0.032 0.000 1.302 177 C CA 0.432 59.449 59.018 -0.001 0.000 1.973 177 C CB 1.085 28.852 27.740 0.046 0.000 2.715 177 C HN 0.725 nan 8.230 nan 0.000 0.628 178 K N 0.933 121.235 120.400 -0.162 0.000 2.063 178 K HA -0.129 4.191 4.320 0.000 0.000 0.208 178 K C -0.298 176.030 176.600 -0.453 0.000 1.048 178 K CA 1.664 57.718 56.287 -0.388 0.000 0.928 178 K CB -0.005 32.111 32.500 -0.639 0.000 0.713 178 K HN 0.732 nan 8.250 nan 0.000 0.442 179 Y N -0.683 119.602 120.300 -0.025 0.000 2.468 179 Y HA 0.325 4.875 4.550 -0.000 0.000 0.342 179 Y C -0.398 175.526 175.900 0.040 0.000 1.021 179 Y CA -1.315 56.729 58.100 -0.093 0.000 1.079 179 Y CB 1.391 39.775 38.460 -0.127 0.000 1.226 179 Y HN 0.033 nan 8.280 nan 0.000 0.460 180 Y N -1.573 118.804 120.300 0.129 0.000 2.625 180 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 180 Y C -0.585 175.335 175.900 0.033 0.000 1.123 180 Y CA -1.088 57.054 58.100 0.071 0.000 1.046 180 Y CB 1.755 40.255 38.460 0.065 0.000 1.299 180 Y HN 0.589 nan 8.280 nan 0.000 0.464 181 S N -0.832 114.949 115.700 0.135 0.000 3.576 181 S HA 0.244 4.714 4.470 0.000 0.000 0.321 181 S C 0.952 175.468 174.600 -0.140 0.000 1.174 181 S CA 0.026 58.150 58.200 -0.127 0.000 1.102 181 S CB 0.391 63.425 63.200 -0.276 0.000 1.467 181 S HN 1.144 nan 8.310 nan 0.000 0.701 182 T N 1.024 115.336 114.554 -0.402 0.000 2.822 182 T HA -0.068 4.282 4.350 0.000 0.000 0.270 182 T C 1.786 176.424 174.700 -0.103 0.000 1.064 182 T CA 1.807 63.603 62.100 -0.507 0.000 1.131 182 T CB -1.025 67.429 68.868 -0.690 0.000 0.858 182 T HN 0.770 nan 8.240 nan 0.000 0.483 183 A N 1.878 124.697 122.820 -0.002 0.000 1.978 183 A HA 0.012 4.332 4.320 0.000 0.000 0.220 183 A C 2.747 180.443 177.584 0.187 0.000 1.170 183 A CA 1.946 54.053 52.037 0.117 0.000 0.636 183 A CB -1.199 17.867 19.000 0.110 0.000 0.810 183 A HN 0.923 nan 8.150 nan 0.000 0.448 184 V N -2.013 117.993 119.914 0.154 0.000 2.407 184 V HA -0.213 3.907 4.120 0.000 0.000 0.248 184 V C 1.711 177.949 176.094 0.240 0.000 1.055 184 V CA 2.490 64.889 62.300 0.164 0.000 1.049 184 V CB -0.773 31.091 31.823 0.068 0.000 0.662 184 V HN 0.409 nan 8.190 nan 0.000 0.455 185 D N 0.452 120.997 120.400 0.240 0.000 2.149 185 D HA -0.016 4.624 4.640 0.000 0.000 0.201 185 D C 2.019 178.468 176.300 0.249 0.000 0.972 185 D CA 1.470 55.625 54.000 0.260 0.000 0.835 185 D CB -0.104 40.915 40.800 0.365 0.000 0.966 185 D HN 0.512 nan 8.370 nan 0.000 0.476 186 I N 0.727 121.461 120.570 0.273 0.000 2.286 186 I HA -0.201 3.969 4.170 0.000 0.000 0.248 186 I C 2.267 178.531 176.117 0.244 0.000 1.115 186 I CA 0.675 62.113 61.300 0.230 0.000 1.392 186 I CB -0.401 37.733 38.000 0.223 0.000 1.065 186 I HN 0.212 nan 8.210 nan 0.000 0.418 187 W N 1.339 122.721 121.300 0.138 0.000 2.333 187 W HA -0.280 4.380 4.660 0.000 0.000 0.316 187 W C 2.553 179.180 176.519 0.180 0.000 1.215 187 W CA 2.078 59.512 57.345 0.149 0.000 1.278 187 W CB -0.561 28.980 29.460 0.135 0.000 1.154 187 W HN 0.113 nan 8.180 nan 0.000 0.486 188 S N 1.386 117.335 115.700 0.416 0.000 2.365 188 S HA -0.250 4.220 4.470 0.000 0.000 0.225 188 S C 1.972 176.681 174.600 0.182 0.000 1.039 188 S CA 1.759 60.163 58.200 0.339 0.000 1.033 188 S CB -0.943 62.409 63.200 0.255 0.000 0.887 188 S HN 0.292 nan 8.310 nan 0.000 0.447 189 L N 0.838 122.132 121.223 0.119 0.000 2.083 189 L HA -0.102 4.238 4.340 0.000 0.000 0.209 189 L C 2.694 179.620 176.870 0.093 0.000 1.083 189 L CA 1.228 56.116 54.840 0.080 0.000 0.752 189 L CB -1.059 41.036 42.059 0.061 0.000 0.899 189 L HN 0.468 nan 8.230 nan 0.000 0.433 190 G N -0.988 107.830 108.800 0.030 0.000 2.440 190 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 190 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 190 G C 1.599 176.429 174.900 -0.116 0.000 1.154 190 G CA 0.980 46.052 45.100 -0.046 0.000 0.767 190 G HN 0.431 nan 8.290 nan 0.000 0.552 191 C N 0.139 119.348 119.300 -0.152 0.000 2.446 191 C HA 0.101 4.561 4.460 0.000 0.000 0.277 191 C C 2.821 177.843 174.990 0.052 0.000 1.275 191 C CA 0.376 59.326 59.018 -0.113 0.000 1.727 191 C CB -0.914 26.854 27.740 0.047 0.000 2.010 191 C HN 0.470 nan 8.230 nan 0.000 0.486 192 I N 0.026 120.699 120.570 0.171 0.000 2.315 192 I HA -0.161 4.009 4.170 0.000 0.000 0.248 192 I C 2.396 178.639 176.117 0.209 0.000 1.117 192 I CA 1.214 62.627 61.300 0.189 0.000 1.404 192 I CB -0.477 37.595 38.000 0.119 0.000 1.071 192 I HN 0.244 nan 8.210 nan 0.000 0.419 193 F N 2.258 122.214 119.950 0.009 0.000 2.069 193 F HA -0.248 4.279 4.527 0.000 0.000 0.298 193 F C 2.487 178.263 175.800 -0.040 0.000 1.113 193 F CA 1.429 59.431 58.000 0.004 0.000 1.214 193 F CB -0.972 38.007 39.000 -0.035 0.000 0.978 193 F HN 0.042 nan 8.300 nan 0.000 0.474 194 A N -0.150 122.546 122.820 -0.208 0.000 1.940 194 A HA -0.279 4.041 4.320 0.000 0.000 0.219 194 A C 2.280 179.751 177.584 -0.189 0.000 1.176 194 A CA 1.954 53.782 52.037 -0.349 0.000 0.631 194 A CB -1.079 17.684 19.000 -0.396 0.000 0.814 194 A HN 0.610 nan 8.150 nan 0.000 0.446 195 E N -0.886 119.271 120.200 -0.072 0.000 2.152 195 E HA -0.109 4.241 4.350 0.000 0.000 0.192 195 E C 2.018 178.647 176.600 0.048 0.000 0.983 195 E CA 0.885 57.280 56.400 -0.009 0.000 0.818 195 E CB -0.180 29.569 29.700 0.082 0.000 0.758 195 E HN 0.655 nan 8.360 nan 0.000 0.467 196 M N 0.001 119.669 119.600 0.114 0.000 2.159 196 M HA -0.159 4.322 4.480 0.000 0.000 0.263 196 M C 2.172 178.533 176.300 0.102 0.000 1.063 196 M CA 1.078 56.479 55.300 0.169 0.000 1.110 196 M CB 0.089 32.861 32.600 0.288 0.000 1.374 196 M HN 0.107 nan 8.290 nan 0.000 0.411 197 V N -0.292 119.643 119.914 0.036 0.000 2.453 197 V HA -0.179 3.941 4.120 0.000 0.000 0.247 197 V C 2.446 178.513 176.094 -0.044 0.000 1.048 197 V CA 2.160 64.451 62.300 -0.015 0.000 1.049 197 V CB -1.122 30.634 31.823 -0.112 0.000 0.672 197 V HN 0.621 nan 8.190 nan 0.000 0.457 198 T N -3.146 111.367 114.554 -0.069 0.000 3.051 198 T HA 0.061 4.411 4.350 0.000 0.000 0.255 198 T C 1.240 175.911 174.700 -0.048 0.000 1.085 198 T CA 0.371 62.427 62.100 -0.074 0.000 1.109 198 T CB -0.043 68.757 68.868 -0.113 0.000 0.921 198 T HN 0.379 nan 8.240 nan 0.000 0.488 199 R N 0.688 121.174 120.500 -0.024 0.000 4.000 199 R HA -0.158 4.182 4.340 0.000 0.000 0.362 199 R C -0.115 176.180 176.300 -0.008 0.000 1.183 199 R CA 1.301 57.398 56.100 -0.005 0.000 1.011 199 R CB -1.756 28.532 30.300 -0.021 0.000 1.501 199 R HN 0.787 nan 8.270 nan 0.000 0.553 200 R N -0.712 119.765 120.500 -0.038 0.000 2.795 200 R HA 0.792 5.132 4.340 0.000 0.000 0.275 200 R C -0.506 175.731 176.300 -0.105 0.000 0.981 200 R CA -0.472 55.595 56.100 -0.055 0.000 0.917 200 R CB 1.577 31.829 30.300 -0.080 0.000 1.202 200 R HN 0.038 nan 8.270 nan 0.000 0.469 201 A N 2.208 124.947 122.820 -0.135 0.000 2.531 201 A HA 0.042 4.362 4.320 0.000 0.000 0.236 201 A C 0.860 178.217 177.584 -0.379 0.000 1.062 201 A CA -0.477 51.417 52.037 -0.239 0.000 0.760 201 A CB 0.196 18.915 19.000 -0.469 0.000 0.995 201 A HN 0.791 nan 8.150 nan 0.000 0.501 202 L N 1.685 122.638 121.223 -0.451 0.000 2.027 202 L HA 0.135 4.475 4.340 0.000 0.000 0.206 202 L C 0.212 176.621 176.870 -0.768 0.000 1.074 202 L CA 1.895 56.309 54.840 -0.710 0.000 0.745 202 L CB -0.289 41.176 42.059 -0.990 0.000 0.898 202 L HN 0.610 nan 8.230 nan 0.000 0.433 203 F N 0.982 120.724 119.950 -0.347 0.000 2.531 203 F HA 0.401 4.928 4.527 0.000 0.000 0.333 203 F C -2.119 173.312 175.800 -0.615 0.000 1.292 203 F CA -2.972 54.830 58.000 -0.329 0.000 1.184 203 F CB 0.154 39.071 39.000 -0.139 0.000 1.426 203 F HN 0.031 nan 8.300 nan 0.000 0.559 204 P HA 0.167 nan 4.420 nan 0.000 0.225 204 P C 0.632 177.569 177.300 -0.605 0.000 1.813 204 P CA 0.181 62.374 63.100 -1.512 0.000 1.013 204 P CB 0.396 31.284 31.700 -1.353 0.000 1.961 205 G N 1.402 110.051 108.800 -0.253 0.000 2.544 205 G HA2 0.025 3.985 3.960 0.000 0.000 0.242 205 G HA3 0.025 3.985 3.960 0.000 0.000 0.242 205 G C 0.442 175.459 174.900 0.195 0.000 1.247 205 G CA -0.288 44.826 45.100 0.023 0.000 0.840 205 G HN 0.221 nan 8.290 nan 0.000 0.578 206 D N -0.891 119.570 120.400 0.102 0.000 2.360 206 D HA 0.110 4.750 4.640 0.000 0.000 0.210 206 D C 1.171 177.507 176.300 0.059 0.000 1.047 206 D CA 0.941 55.008 54.000 0.110 0.000 0.854 206 D CB 0.583 41.421 40.800 0.064 0.000 0.936 206 D HN 0.480 nan 8.370 nan 0.000 0.514 207 S N -1.352 114.361 115.700 0.022 0.000 2.636 207 S HA 0.243 4.713 4.470 0.000 0.000 0.268 207 S C 0.606 175.173 174.600 -0.056 0.000 1.159 207 S CA -0.776 57.410 58.200 -0.022 0.000 0.815 207 S CB 2.006 65.173 63.200 -0.056 0.000 1.130 207 S HN -0.188 nan 8.310 nan 0.000 0.471 208 E N -0.125 120.029 120.200 -0.076 0.000 2.051 208 E HA -0.106 4.244 4.350 0.000 0.000 0.192 208 E C 1.708 178.189 176.600 -0.199 0.000 0.991 208 E CA 1.448 57.785 56.400 -0.104 0.000 0.799 208 E CB -0.261 29.392 29.700 -0.079 0.000 0.748 208 E HN 0.561 nan 8.360 nan 0.000 0.449 209 I N 1.523 121.933 120.570 -0.267 0.000 2.252 209 I HA -0.240 3.930 4.170 0.000 0.000 0.245 209 I C 1.905 177.631 176.117 -0.652 0.000 1.102 209 I CA 1.557 62.552 61.300 -0.508 0.000 1.385 209 I CB -0.042 37.638 38.000 -0.533 0.000 1.064 209 I HN -0.022 nan 8.210 nan 0.000 0.414 210 D N -0.499 119.675 120.400 -0.375 0.000 2.144 210 D HA -0.267 4.373 4.640 0.000 0.000 0.199 210 D C 2.146 178.355 176.300 -0.152 0.000 0.984 210 D CA 1.183 55.048 54.000 -0.223 0.000 0.834 210 D CB -0.068 40.673 40.800 -0.098 0.000 0.955 210 D HN 0.363 nan 8.370 nan 0.000 0.465 211 Q N -0.069 119.641 119.800 -0.151 0.000 2.061 211 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 211 Q C 2.203 178.058 176.000 -0.241 0.000 0.984 211 Q CA 1.381 57.105 55.803 -0.131 0.000 0.846 211 Q CB -0.459 28.231 28.738 -0.080 0.000 0.902 211 Q HN 0.398 nan 8.270 nan 0.000 0.421 212 L N -0.720 120.306 121.223 -0.328 0.000 2.046 212 L HA -0.158 4.182 4.340 0.000 0.000 0.208 212 L C 2.063 178.615 176.870 -0.531 0.000 1.077 212 L CA 0.836 55.349 54.840 -0.545 0.000 0.747 212 L CB -0.413 41.332 42.059 -0.524 0.000 0.896 212 L HN 0.254 nan 8.230 nan 0.000 0.432 213 F N 0.221 119.928 119.950 -0.404 0.000 2.146 213 F HA -0.148 4.379 4.527 0.000 0.000 0.298 213 F C 2.687 178.406 175.800 -0.134 0.000 1.096 213 F CA 1.074 58.948 58.000 -0.210 0.000 1.275 213 F CB -0.938 38.007 39.000 -0.092 0.000 1.008 213 F HN -0.012 nan 8.300 nan 0.000 0.480 214 R N 0.087 120.616 120.500 0.048 0.000 2.091 214 R HA -0.164 4.176 4.340 0.000 0.000 0.238 214 R C 2.253 178.497 176.300 -0.093 0.000 1.136 214 R CA 1.602 57.720 56.100 0.029 0.000 0.959 214 R CB -0.562 29.767 30.300 0.048 0.000 0.856 214 R HN 0.276 nan 8.270 nan 0.000 0.437 215 I N -0.205 120.137 120.570 -0.380 0.000 2.202 215 I HA -0.247 3.923 4.170 0.000 0.000 0.242 215 I C 1.724 177.914 176.117 0.123 0.000 1.091 215 I CA 1.074 62.068 61.300 -0.510 0.000 1.368 215 I CB -0.226 37.479 38.000 -0.491 0.000 1.058 215 I HN 0.033 nan 8.210 nan 0.000 0.410 216 F N 0.926 120.920 119.950 0.074 0.000 2.234 216 F HA -0.108 4.419 4.527 0.000 0.000 0.299 216 F C 2.616 178.461 175.800 0.076 0.000 1.087 216 F CA 0.963 59.038 58.000 0.125 0.000 1.340 216 F CB -1.231 37.802 39.000 0.055 0.000 1.031 216 F HN 0.001 nan 8.300 nan 0.000 0.500 217 R N -0.087 120.550 120.500 0.228 0.000 2.070 217 R HA -0.142 4.198 4.340 0.000 0.000 0.233 217 R C 2.112 178.498 176.300 0.143 0.000 1.137 217 R CA 2.179 58.362 56.100 0.138 0.000 0.945 217 R CB -0.404 29.959 30.300 0.106 0.000 0.845 217 R HN 0.176 nan 8.270 nan 0.000 0.430 218 T N 0.690 115.357 114.554 0.188 0.000 2.809 218 T HA -0.007 4.343 4.350 0.000 0.000 0.260 218 T C 1.666 176.463 174.700 0.161 0.000 1.039 218 T CA 1.016 63.232 62.100 0.194 0.000 1.141 218 T CB 0.052 69.142 68.868 0.371 0.000 0.869 218 T HN 0.162 nan 8.240 nan 0.000 0.437 219 L N -0.137 121.207 121.223 0.202 0.000 2.408 219 L HA 0.389 4.729 4.340 0.000 0.000 0.215 219 L C 1.339 178.356 176.870 0.245 0.000 1.081 219 L CA 0.016 54.954 54.840 0.163 0.000 0.840 219 L CB -0.421 41.638 42.059 0.000 0.000 1.002 219 L HN 0.475 nan 8.230 nan 0.000 0.468 220 G N 0.200 109.163 108.800 0.271 0.000 2.612 220 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 220 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 220 G C -0.397 174.515 174.900 0.020 0.000 1.274 220 G CA -0.648 44.543 45.100 0.150 0.000 0.849 220 G HN -0.041 nan 8.290 nan 0.000 0.595 221 T N 2.794 117.197 114.554 -0.251 0.000 2.832 221 T HA 0.621 4.971 4.350 0.000 0.000 0.296 221 T C -1.158 173.092 174.700 -0.749 0.000 0.968 221 T CA -0.222 61.470 62.100 -0.680 0.000 1.107 221 T CB 1.464 70.028 68.868 -0.507 0.000 0.916 221 T HN 0.732 nan 8.240 nan 0.000 0.517 252 V N 3.011 122.814 119.914 -0.183 0.000 2.289 252 V HA 0.335 4.455 4.120 0.000 0.000 0.272 252 V C -1.635 174.364 176.094 -0.158 0.000 1.026 252 V CA -0.841 61.336 62.300 -0.205 0.000 0.807 252 V CB 0.941 32.580 31.823 -0.306 0.000 1.044 252 V HN 0.362 nan 8.190 nan 0.000 0.443 253 P HA -0.066 nan 4.420 nan 0.000 0.216 253 P C -1.198 176.057 177.300 -0.075 0.000 1.153 253 P CA 1.272 64.321 63.100 -0.085 0.000 0.858 253 P CB -0.685 30.974 31.700 -0.069 0.000 0.789 254 P HA 0.012 nan 4.420 nan 0.000 0.239 254 P C 0.041 177.314 177.300 -0.046 0.000 1.184 254 P CA 0.434 63.502 63.100 -0.053 0.000 0.760 254 P CB -0.091 31.580 31.700 -0.048 0.000 0.884 255 L N 1.368 122.542 121.223 -0.082 0.000 2.312 255 L HA 0.238 4.578 4.340 0.000 0.000 0.281 255 L C 0.402 177.244 176.870 -0.047 0.000 1.070 255 L CA -0.724 54.068 54.840 -0.081 0.000 0.805 255 L CB 0.465 42.402 42.059 -0.204 0.000 1.174 255 L HN -0.116 nan 8.230 nan 0.000 0.434 256 D N 2.030 122.436 120.400 0.009 0.000 2.414 256 D HA -0.018 4.622 4.640 0.000 0.000 0.259 256 D C 0.721 177.027 176.300 0.009 0.000 1.269 256 D CA -0.267 53.748 54.000 0.026 0.000 1.028 256 D CB 0.269 41.112 40.800 0.072 0.000 1.093 256 D HN 0.640 nan 8.370 nan 0.000 0.545 257 E N -0.781 119.436 120.200 0.028 0.000 2.077 257 E HA -0.219 4.131 4.350 0.000 0.000 0.193 257 E C 1.011 177.642 176.600 0.051 0.000 0.989 257 E CA 1.159 57.575 56.400 0.026 0.000 0.800 257 E CB 0.050 29.769 29.700 0.032 0.000 0.746 257 E HN 0.343 nan 8.360 nan 0.000 0.452 258 D N -0.576 119.892 120.400 0.112 0.000 2.117 258 D HA -0.107 4.533 4.640 0.000 0.000 0.197 258 D C 1.771 178.090 176.300 0.031 0.000 0.987 258 D CA 1.344 55.470 54.000 0.210 0.000 0.829 258 D CB -0.629 40.383 40.800 0.352 0.000 0.961 258 D HN 0.339 nan 8.370 nan 0.000 0.460 259 G N 0.314 109.014 108.800 -0.166 0.000 2.402 259 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 259 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 259 G C 1.711 176.393 174.900 -0.362 0.000 1.162 259 G CA 0.321 45.032 45.100 -0.648 0.000 0.777 259 G HN 0.198 nan 8.290 nan 0.000 0.539 260 R N 0.275 120.650 120.500 -0.209 0.000 2.081 260 R HA -0.066 4.274 4.340 0.000 0.000 0.235 260 R C 2.937 179.168 176.300 -0.115 0.000 1.131 260 R CA 1.437 57.435 56.100 -0.170 0.000 0.960 260 R CB -0.446 29.788 30.300 -0.110 0.000 0.856 260 R HN 0.431 nan 8.270 nan 0.000 0.436 261 S N 0.921 116.593 115.700 -0.047 0.000 2.368 261 S HA -0.136 4.334 4.470 0.000 0.000 0.225 261 S C 1.926 176.524 174.600 -0.004 0.000 1.030 261 S CA 1.058 59.284 58.200 0.043 0.000 0.999 261 S CB -0.155 63.153 63.200 0.181 0.000 0.844 261 S HN 0.230 nan 8.310 nan 0.000 0.459 262 L N 1.279 122.359 121.223 -0.238 0.000 2.017 262 L HA 0.103 4.443 4.340 0.000 0.000 0.208 262 L C 2.214 179.005 176.870 -0.131 0.000 1.073 262 L CA 1.736 56.315 54.840 -0.435 0.000 0.745 262 L CB -1.059 40.514 42.059 -0.811 0.000 0.894 262 L HN 0.449 nan 8.230 nan 0.000 0.432 263 L N -0.459 120.714 121.223 -0.085 0.000 2.042 263 L HA -0.208 4.132 4.340 0.000 0.000 0.210 263 L C 2.767 179.582 176.870 -0.092 0.000 1.076 263 L CA 2.228 57.026 54.840 -0.069 0.000 0.749 263 L CB -0.940 40.960 42.059 -0.265 0.000 0.893 263 L HN 0.616 nan 8.230 nan 0.000 0.432 264 S N -1.727 113.923 115.700 -0.083 0.000 2.402 264 S HA -0.235 4.235 4.470 0.000 0.000 0.229 264 S C 1.855 176.459 174.600 0.006 0.000 1.021 264 S CA 1.158 59.321 58.200 -0.062 0.000 0.974 264 S CB -0.637 62.531 63.200 -0.053 0.000 0.800 264 S HN 0.668 nan 8.310 nan 0.000 0.484 265 Q N 0.355 120.190 119.800 0.058 0.000 2.172 265 Q HA 0.154 4.494 4.340 0.000 0.000 0.200 265 Q C 2.162 178.255 176.000 0.155 0.000 0.964 265 Q CA 1.245 57.138 55.803 0.151 0.000 0.855 265 Q CB -0.320 28.510 28.738 0.154 0.000 0.918 265 Q HN 0.634 nan 8.270 nan 0.000 0.444 266 M N -0.136 119.515 119.600 0.086 0.000 2.419 266 M HA -0.037 4.444 4.480 0.000 0.000 0.264 266 M C 1.031 177.368 176.300 0.062 0.000 1.082 266 M CA 0.990 56.344 55.300 0.089 0.000 1.119 266 M CB 0.362 32.995 32.600 0.054 0.000 1.398 266 M HN 0.096 nan 8.290 nan 0.000 0.453 267 L N -1.159 120.050 121.223 -0.023 0.000 2.928 267 L HA 0.212 4.552 4.340 0.000 0.000 0.246 267 L C 0.168 177.135 176.870 0.161 0.000 1.239 267 L CA -0.426 54.331 54.840 -0.139 0.000 1.035 267 L CB -0.626 41.170 42.059 -0.439 0.000 1.360 267 L HN 0.177 nan 8.230 nan 0.000 0.529 268 H N -1.183 117.983 119.070 0.161 0.000 2.928 268 H HA -0.051 4.505 4.556 0.000 0.000 0.338 268 H C 0.757 176.229 175.328 0.241 0.000 1.047 268 H CA 0.222 56.364 56.048 0.157 0.000 1.435 268 H CB 0.752 30.606 29.762 0.154 0.000 1.428 268 H HN 0.062 nan 8.280 nan 0.000 0.590 269 Y N 1.406 121.974 120.300 0.446 0.000 2.128 269 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 269 Y C 1.320 177.370 175.900 0.250 0.000 1.154 269 Y CA 1.678 59.963 58.100 0.309 0.000 1.149 269 Y CB -0.180 38.396 38.460 0.193 0.000 0.976 269 Y HN 0.662 nan 8.280 nan 0.000 0.505 270 D N 0.291 120.977 120.400 0.477 0.000 2.339 270 D HA 0.062 4.702 4.640 0.000 0.000 0.256 270 D C -1.943 174.419 176.300 0.104 0.000 1.214 270 D CA -2.205 51.912 54.000 0.196 0.000 0.877 270 D CB 1.237 42.090 40.800 0.088 0.000 1.111 270 D HN -0.012 nan 8.370 nan 0.000 0.478 271 P HA -0.160 nan 4.420 nan 0.000 0.216 271 P C 0.931 178.257 177.300 0.042 0.000 1.154 271 P CA 1.066 64.219 63.100 0.089 0.000 0.865 271 P CB 0.264 32.011 31.700 0.079 0.000 0.789 272 N N -0.758 117.947 118.700 0.009 0.000 2.188 272 N HA -0.108 4.632 4.740 0.000 0.000 0.184 272 N C 1.460 176.938 175.510 -0.053 0.000 1.018 272 N CA 1.047 54.089 53.050 -0.014 0.000 0.858 272 N CB -0.337 38.142 38.487 -0.013 0.000 0.989 272 N HN 0.167 nan 8.380 nan 0.000 0.426 273 K N 1.261 121.569 120.400 -0.153 0.000 2.217 273 K HA 0.004 4.324 4.320 0.000 0.000 0.202 273 K C 0.903 177.375 176.600 -0.212 0.000 1.051 273 K CA 0.056 56.154 56.287 -0.314 0.000 0.952 273 K CB -0.257 31.751 32.500 -0.821 0.000 0.736 273 K HN 0.194 nan 8.250 nan 0.000 0.453 274 R N 1.553 122.008 120.500 -0.074 0.000 2.538 274 R HA 0.017 4.357 4.340 0.000 0.000 0.282 274 R C 0.202 176.568 176.300 0.111 0.000 1.009 274 R CA -0.002 56.170 56.100 0.119 0.000 1.063 274 R CB 0.038 30.460 30.300 0.203 0.000 0.945 274 R HN 0.070 nan 8.270 nan 0.000 0.414 275 I N 3.324 123.980 120.570 0.144 0.000 2.813 275 I HA -0.079 4.091 4.170 0.000 0.000 0.287 275 I C 0.301 176.503 176.117 0.140 0.000 1.196 275 I CA 0.515 61.899 61.300 0.139 0.000 1.421 275 I CB 0.778 38.873 38.000 0.158 0.000 1.365 275 I HN 0.804 nan 8.210 nan 0.000 0.591 276 S N 5.687 121.467 115.700 0.132 0.000 2.632 276 S HA 0.438 4.908 4.470 0.000 0.000 0.271 276 S C 1.020 175.708 174.600 0.147 0.000 1.260 276 S CA -0.241 58.046 58.200 0.145 0.000 1.010 276 S CB 1.693 64.971 63.200 0.129 0.000 0.965 276 S HN 0.808 nan 8.310 nan 0.000 0.534 277 A N 1.769 124.682 122.820 0.154 0.000 1.908 277 A HA -0.143 4.177 4.320 0.000 0.000 0.218 277 A C 2.168 179.790 177.584 0.064 0.000 1.181 277 A CA 1.916 54.005 52.037 0.088 0.000 0.627 277 A CB -0.986 18.030 19.000 0.027 0.000 0.818 277 A HN 0.946 nan 8.150 nan 0.000 0.445 278 K N -0.498 119.951 120.400 0.081 0.000 2.009 278 K HA -0.152 4.168 4.320 0.000 0.000 0.210 278 K C 2.204 178.861 176.600 0.095 0.000 1.049 278 K CA 1.433 57.762 56.287 0.070 0.000 0.929 278 K CB -0.361 32.186 32.500 0.079 0.000 0.714 278 K HN 0.385 nan 8.250 nan 0.000 0.440 279 A N 0.810 123.700 122.820 0.118 0.000 1.972 279 A HA -0.074 4.246 4.320 0.000 0.000 0.219 279 A C 2.252 179.957 177.584 0.203 0.000 1.169 279 A CA 1.773 53.896 52.037 0.144 0.000 0.635 279 A CB -0.643 18.438 19.000 0.135 0.000 0.810 279 A HN 0.501 nan 8.150 nan 0.000 0.446 280 A N -0.169 122.774 122.820 0.206 0.000 1.972 280 A HA -0.031 4.289 4.320 0.000 0.000 0.219 280 A C 2.069 179.894 177.584 0.402 0.000 1.169 280 A CA 1.397 53.609 52.037 0.292 0.000 0.635 280 A CB -0.562 18.573 19.000 0.225 0.000 0.810 280 A HN 0.486 nan 8.150 nan 0.000 0.446 281 L N -1.086 120.260 121.223 0.205 0.000 2.201 281 L HA -0.130 4.210 4.340 0.000 0.000 0.212 281 L C 2.555 179.626 176.870 0.334 0.000 1.105 281 L CA 0.873 55.793 54.840 0.133 0.000 0.775 281 L CB -0.306 41.719 42.059 -0.057 0.000 0.913 281 L HN 0.419 nan 8.230 nan 0.000 0.440 282 A N -2.224 120.774 122.820 0.296 0.000 2.337 282 A HA -0.017 4.303 4.320 0.000 0.000 0.227 282 A C 0.732 178.492 177.584 0.294 0.000 1.259 282 A CA -0.180 52.012 52.037 0.258 0.000 0.870 282 A CB -0.678 18.424 19.000 0.170 0.000 0.927 282 A HN 0.280 nan 8.150 nan 0.000 0.497 283 H N 1.187 120.460 119.070 0.339 0.000 2.652 283 H HA 0.138 4.694 4.556 0.000 0.000 0.349 283 H C -1.575 173.894 175.328 0.236 0.000 1.099 283 H CA -1.193 55.020 56.048 0.275 0.000 1.417 283 H CB 1.421 31.358 29.762 0.290 0.000 1.457 283 H HN 0.090 nan 8.280 nan 0.000 0.568 284 P HA -0.176 nan 4.420 nan 0.000 0.226 284 P C 1.448 178.854 177.300 0.177 0.000 1.146 284 P CA 0.664 63.783 63.100 0.032 0.000 0.773 284 P CB -0.193 31.454 31.700 -0.088 0.000 0.772 285 F N 0.503 120.577 119.950 0.206 0.000 2.216 285 F HA -0.106 4.421 4.527 0.000 0.000 0.300 285 F C 1.443 177.081 175.800 -0.270 0.000 1.085 285 F CA 1.190 59.124 58.000 -0.110 0.000 1.326 285 F CB -0.662 38.112 39.000 -0.376 0.000 1.027 285 F HN -0.251 nan 8.300 nan 0.000 0.497 286 F N 0.880 120.848 119.950 0.029 0.000 2.732 286 F HA 0.085 4.612 4.527 0.000 0.000 0.303 286 F C 2.279 177.947 175.800 -0.219 0.000 1.110 286 F CA 0.268 58.150 58.000 -0.197 0.000 1.355 286 F CB -1.166 37.807 39.000 -0.045 0.000 1.081 286 F HN 0.156 nan 8.300 nan 0.000 0.565 287 Q N 0.862 120.664 119.800 0.004 0.000 2.152 287 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 287 Q C 0.215 176.167 176.000 -0.080 0.000 0.985 287 Q CA 2.111 57.902 55.803 -0.020 0.000 0.863 287 Q CB -0.613 28.120 28.738 -0.008 0.000 0.904 287 Q HN 0.406 nan 8.270 nan 0.000 0.422 288 D N 0.521 120.845 120.400 -0.126 0.000 2.670 288 D HA 0.138 4.778 4.640 0.000 0.000 0.255 288 D C -0.246 175.948 176.300 -0.178 0.000 1.286 288 D CA -0.550 53.371 54.000 -0.133 0.000 0.830 288 D CB 0.344 41.079 40.800 -0.109 0.000 1.065 288 D HN 0.118 nan 8.370 nan 0.000 0.486 289 V N 1.518 121.291 119.914 -0.236 0.000 2.572 289 V HA 0.374 4.494 4.120 0.000 0.000 0.291 289 V C 0.441 176.402 176.094 -0.221 0.000 1.039 289 V CA 0.540 62.674 62.300 -0.277 0.000 1.055 289 V CB 0.669 32.208 31.823 -0.472 0.000 0.969 289 V HN 0.568 nan 8.190 nan 0.000 0.482 290 T N 3.468 117.932 114.554 -0.151 0.000 2.768 290 T HA 0.511 4.861 4.350 0.000 0.000 0.268 290 T C -0.306 174.355 174.700 -0.064 0.000 0.969 290 T CA -0.807 61.234 62.100 -0.098 0.000 1.008 290 T CB 1.373 70.197 68.868 -0.074 0.000 1.371 290 T HN 0.568 nan 8.240 nan 0.000 0.587 291 K N 1.886 122.265 120.400 -0.036 0.000 2.753 291 K HA 0.416 4.736 4.320 0.000 0.000 0.185 291 K C -2.727 173.859 176.600 -0.022 0.000 1.071 291 K CA -1.710 54.570 56.287 -0.011 0.000 0.999 291 K CB 0.367 32.877 32.500 0.016 0.000 1.244 291 K HN 0.393 nan 8.250 nan 0.000 0.594 292 P HA 0.029 nan 4.420 nan 0.000 0.272 292 P C -0.753 176.526 177.300 -0.036 0.000 1.223 292 P CA -0.557 62.516 63.100 -0.046 0.000 0.784 292 P CB 0.867 32.525 31.700 -0.071 0.000 0.923 293 V N 4.294 124.203 119.914 -0.007 0.000 2.465 293 V HA 0.282 4.402 4.120 0.000 0.000 0.279 293 V C -1.590 174.523 176.094 0.032 0.000 1.045 293 V CA -1.290 61.019 62.300 0.014 0.000 0.938 293 V CB 0.643 32.483 31.823 0.028 0.000 0.986 293 V HN 0.666 nan 8.190 nan 0.000 0.467 294 P HA 0.158 nan 4.420 nan 0.000 0.276 294 P C -0.663 176.758 177.300 0.202 0.000 1.252 294 P CA -0.416 62.734 63.100 0.083 0.000 0.802 294 P CB 0.671 32.327 31.700 -0.073 0.000 1.035 295 H N 1.968 121.165 119.070 0.212 0.000 2.741 295 H HA 0.357 4.913 4.556 0.000 0.000 0.282 295 H C -0.437 175.023 175.328 0.219 0.000 1.122 295 H CA -0.289 55.861 56.048 0.171 0.000 1.293 295 H CB -0.006 29.835 29.762 0.132 0.000 1.415 295 H HN 0.261 nan 8.280 nan 0.000 0.472 296 L N 0.000 121.183 121.223 -0.067 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 296 L CB 0.000 42.068 42.059 0.015 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502