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 1v0w_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA PXXHMNVIPS KYRDELTAKL GKAAENITLN DATA SEQUENCE VASMTTSKTA FSWNHSKILV VDGQSALTGG INSWKDDYLD TTHPVSDVDL DATA SEQUENCE ALTGPAAGSA GRYLDTLWTW TcQNKSNIAS VWFAASGNAG cMPTMHKDTN DATA SEQUENCE PKASPATGNV PVIAVGGLGV GIKDVDPKST FRPDLXXXPT ASDTKcVXVG DATA SEQUENCE LHDNTNADRD YDTVNPEESA LRALVASAKG HIEISQQDLN ATcPPLPRYD DATA SEQUENCE IRLYDALAAK MAAGVKVRIV VSDPANRXXX XXXGYSQIKS LSEISDTLRN DATA SEQUENCE RLANITGGQQ AXAKTAMcSN LQLATFRSSP NGKWADGHPY AQHHKLVSVD DATA SEQUENCE SSTFYIGSKN LYPSWLQDFG YIVESPEAAK QLDAKLLDPQ WKYSQETATV DATA SEQUENCE DYARGIcNA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.592 174.600 -0.013 0.000 1.055 6 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 6 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 7 A N 1.848 124.665 122.820 -0.005 0.000 2.167 7 A HA 0.272 4.593 4.320 0.002 0.000 0.214 7 A C 1.144 178.736 177.584 0.012 0.000 1.151 7 A CA 1.403 53.442 52.037 0.003 0.000 0.735 7 A CB -0.485 18.515 19.000 0.001 0.000 0.802 7 A HN 1.441 nan 8.150 nan 0.000 0.467 8 T N -3.469 111.088 114.554 0.006 0.000 3.585 8 T HA 0.367 4.718 4.350 0.002 0.000 0.252 8 T C -1.817 172.884 174.700 0.001 0.000 1.382 8 T CA -1.059 61.054 62.100 0.021 0.000 1.584 8 T CB 1.091 69.964 68.868 0.008 0.000 0.892 8 T HN 0.134 nan 8.240 nan 0.000 0.671 9 P HA -0.134 nan 4.420 nan 0.000 0.218 9 P C 0.835 178.024 177.300 -0.186 0.000 1.149 9 P CA 1.335 64.345 63.100 -0.150 0.000 0.817 9 P CB 0.098 31.649 31.700 -0.248 0.000 0.785 10 H N -0.236 118.806 119.070 -0.047 0.000 2.307 10 H HA 0.046 4.603 4.556 0.001 0.000 0.303 10 H C 2.249 177.541 175.328 -0.060 0.000 1.073 10 H CA 1.026 57.041 56.048 -0.056 0.000 1.338 10 H CB -1.093 28.633 29.762 -0.061 0.000 1.389 10 H HN -0.009 nan 8.280 nan 0.000 0.503 11 L N 0.447 121.712 121.223 0.071 0.000 2.131 11 L HA -0.175 4.166 4.340 0.002 0.000 0.210 11 L C 1.653 178.520 176.870 -0.005 0.000 1.092 11 L CA 0.997 55.845 54.840 0.013 0.000 0.759 11 L CB -0.274 41.788 42.059 0.004 0.000 0.903 11 L HN 0.307 nan 8.230 nan 0.000 0.435 12 D N 0.473 120.866 120.400 -0.011 0.000 2.097 12 D HA -0.166 4.475 4.640 0.002 0.000 0.195 12 D C 2.252 178.529 176.300 -0.037 0.000 0.989 12 D CA 1.582 55.571 54.000 -0.020 0.000 0.827 12 D CB -0.054 40.729 40.800 -0.028 0.000 0.966 12 D HN 0.302 nan 8.370 nan 0.000 0.456 13 A N 0.531 123.319 122.820 -0.053 0.000 1.902 13 A HA -0.125 4.196 4.320 0.002 0.000 0.217 13 A C 2.530 180.064 177.584 -0.084 0.000 1.181 13 A CA 1.270 53.267 52.037 -0.065 0.000 0.623 13 A CB -0.764 18.193 19.000 -0.072 0.000 0.818 13 A HN 0.143 nan 8.150 nan 0.000 0.443 14 V N 0.171 120.035 119.914 -0.083 0.000 2.343 14 V HA -0.288 3.833 4.120 0.002 0.000 0.247 14 V C 2.540 178.513 176.094 -0.202 0.000 1.051 14 V CA 2.355 64.575 62.300 -0.133 0.000 1.036 14 V CB -0.774 30.985 31.823 -0.107 0.000 0.654 14 V HN 0.792 nan 8.190 nan 0.000 0.451 15 E N -0.151 119.969 120.200 -0.133 0.000 2.085 15 E HA -0.284 4.067 4.350 0.002 0.000 0.194 15 E C 2.292 178.804 176.600 -0.148 0.000 0.994 15 E CA 1.606 57.931 56.400 -0.124 0.000 0.801 15 E CB -0.111 29.615 29.700 0.042 0.000 0.743 15 E HN 0.676 nan 8.360 nan 0.000 0.453 16 Q N -0.365 119.380 119.800 -0.092 0.000 2.084 16 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 16 Q C 2.271 178.192 176.000 -0.131 0.000 0.978 16 Q CA 1.881 57.641 55.803 -0.072 0.000 0.844 16 Q CB -0.068 28.644 28.738 -0.044 0.000 0.898 16 Q HN 0.311 nan 8.270 nan 0.000 0.426 17 T N 1.642 116.086 114.554 -0.182 0.000 2.708 17 T HA -0.110 4.241 4.350 0.002 0.000 0.266 17 T C 1.889 176.365 174.700 -0.374 0.000 1.037 17 T CA 0.932 62.892 62.100 -0.233 0.000 1.146 17 T CB -0.204 68.531 68.868 -0.221 0.000 0.865 17 T HN 0.192 nan 8.240 nan 0.000 0.435 18 L N 0.332 121.215 121.223 -0.567 0.000 2.131 18 L HA -0.016 4.325 4.340 0.002 0.000 0.210 18 L C 2.769 179.270 176.870 -0.615 0.000 1.092 18 L CA 1.174 55.456 54.840 -0.931 0.000 0.759 18 L CB -0.471 40.486 42.059 -1.837 0.000 0.903 18 L HN 0.144 nan 8.230 nan 0.000 0.435 19 R N -0.177 120.155 120.500 -0.279 0.000 2.189 19 R HA -0.174 4.167 4.340 0.002 0.000 0.218 19 R C 2.267 178.582 176.300 0.026 0.000 1.074 19 R CA 0.833 56.995 56.100 0.102 0.000 0.991 19 R CB 0.126 30.542 30.300 0.193 0.000 0.883 19 R HN 0.211 nan 8.270 nan 0.000 0.457 20 Q N -0.438 119.318 119.800 -0.073 0.000 2.163 20 Q HA -0.019 4.322 4.340 0.002 0.000 0.198 20 Q C 1.723 177.651 176.000 -0.120 0.000 0.954 20 Q CA 1.374 57.155 55.803 -0.036 0.000 0.851 20 Q CB 0.223 28.958 28.738 -0.004 0.000 0.928 20 Q HN 0.158 nan 8.270 nan 0.000 0.459 21 V N -0.516 119.171 119.914 -0.377 0.000 2.346 21 V HA -0.015 4.106 4.120 0.002 0.000 0.244 21 V C 0.671 176.619 176.094 -0.244 0.000 1.037 21 V CA 1.645 63.563 62.300 -0.635 0.000 1.029 21 V CB 0.045 31.345 31.823 -0.872 0.000 0.663 21 V HN 0.203 nan 8.190 nan 0.000 0.454 22 S N -0.116 115.513 115.700 -0.118 0.000 2.399 22 S HA 0.265 4.736 4.470 0.002 0.000 0.198 22 S C -1.787 172.994 174.600 0.302 0.000 1.294 22 S CA -0.586 57.662 58.200 0.079 0.000 1.237 22 S CB 1.083 64.337 63.200 0.090 0.000 1.286 22 S HN 0.403 nan 8.310 nan 0.000 0.404 23 P HA -0.052 nan 4.420 nan 0.000 0.218 23 P C 1.562 178.952 177.300 0.149 0.000 1.149 23 P CA 1.028 64.269 63.100 0.234 0.000 0.817 23 P CB -0.131 31.652 31.700 0.139 0.000 0.785 24 G N -0.210 108.657 108.800 0.112 0.000 2.598 24 G HA2 -0.067 3.894 3.960 0.002 0.000 0.215 24 G HA3 -0.067 3.894 3.960 0.002 0.000 0.215 24 G C 1.414 176.342 174.900 0.047 0.000 1.131 24 G CA 0.080 45.218 45.100 0.063 0.000 0.785 24 G HN 0.249 nan 8.290 nan 0.000 0.539 25 L N -0.057 121.223 121.223 0.093 0.000 2.640 25 L HA 0.256 4.597 4.340 0.002 0.000 0.230 25 L C 0.935 177.706 176.870 -0.165 0.000 1.123 25 L CA -0.208 54.669 54.840 0.061 0.000 0.900 25 L CB 0.217 42.387 42.059 0.185 0.000 1.146 25 L HN 0.197 nan 8.230 nan 0.000 0.484 26 E N 0.623 120.609 120.200 -0.357 0.000 2.366 26 E HA 0.234 4.585 4.350 0.002 0.000 0.266 26 E C 1.080 177.375 176.600 -0.509 0.000 1.015 26 E CA 0.906 56.735 56.400 -0.951 0.000 0.906 26 E CB 0.516 29.723 29.700 -0.822 0.000 0.979 26 E HN 0.300 nan 8.360 nan 0.000 0.443 27 G N 4.532 113.037 108.800 -0.491 0.000 2.349 27 G HA2 -0.239 3.723 3.960 0.002 0.000 0.213 27 G HA3 -0.239 3.723 3.960 0.002 0.000 0.213 27 G C 0.682 175.526 174.900 -0.093 0.000 1.044 27 G CA 0.322 45.291 45.100 -0.218 0.000 0.633 27 G HN 0.648 nan 8.290 nan 0.000 0.506 28 D N -0.310 120.046 120.400 -0.074 0.000 2.856 28 D HA 0.232 4.873 4.640 0.002 0.000 0.283 28 D C 2.362 178.755 176.300 0.155 0.000 1.051 28 D CA 1.290 55.315 54.000 0.042 0.000 0.965 28 D CB 0.246 41.066 40.800 0.033 0.000 1.201 28 D HN 0.319 nan 8.370 nan 0.000 0.474 29 V N 0.775 120.792 119.914 0.172 0.000 3.565 29 V HA 0.126 4.247 4.120 0.002 0.000 0.260 29 V C 0.277 176.587 176.094 0.360 0.000 1.231 29 V CA 0.130 62.636 62.300 0.343 0.000 1.100 29 V CB 0.501 32.506 31.823 0.304 0.000 0.807 29 V HN 0.265 nan 8.190 nan 0.000 0.454 30 W N -0.009 121.351 121.300 0.099 0.000 3.167 30 W HA 0.822 5.483 4.660 0.003 0.000 0.324 30 W C -1.376 175.180 176.519 0.062 0.000 1.230 30 W CA -0.790 56.585 57.345 0.050 0.000 1.184 30 W CB 1.874 31.327 29.460 -0.012 0.000 1.414 30 W HN 0.026 nan 8.180 nan 0.000 0.551 31 E N 2.277 122.579 120.200 0.170 0.000 2.388 31 E HA 0.248 4.599 4.350 0.002 0.000 0.289 31 E C -1.701 174.988 176.600 0.148 0.000 0.944 31 E CA -0.661 55.703 56.400 -0.059 0.000 0.792 31 E CB 2.715 32.386 29.700 -0.048 0.000 1.239 31 E HN 0.599 nan 8.360 nan 0.000 0.412 32 R N 2.388 122.963 120.500 0.125 0.000 2.297 32 R HA 0.459 4.800 4.340 0.002 0.000 0.308 32 R C -0.744 175.588 176.300 0.054 0.000 1.029 32 R CA 0.149 56.328 56.100 0.132 0.000 0.929 32 R CB 1.023 31.423 30.300 0.167 0.000 1.046 32 R HN 0.596 nan 8.270 nan 0.000 0.461 33 T N 0.163 114.741 114.554 0.040 0.000 2.906 33 T HA 0.543 4.894 4.350 0.002 0.000 0.295 33 T C -0.319 174.377 174.700 -0.007 0.000 1.075 33 T CA -0.869 61.239 62.100 0.014 0.000 1.005 33 T CB 1.723 70.601 68.868 0.016 0.000 1.136 33 T HN 0.577 nan 8.240 nan 0.000 0.498 34 S N -0.636 115.056 115.700 -0.013 0.000 2.704 34 S HA 0.778 5.249 4.470 0.002 0.000 0.305 34 S C 1.054 175.635 174.600 -0.030 0.000 1.107 34 S CA -0.278 57.907 58.200 -0.025 0.000 0.993 34 S CB 0.882 64.072 63.200 -0.016 0.000 1.110 34 S HN 2.466 nan 8.310 nan 0.000 0.534 35 G N 0.828 109.605 108.800 -0.038 0.000 2.136 35 G HA2 -0.198 3.763 3.960 0.002 0.000 0.242 35 G HA3 -0.198 3.763 3.960 0.002 0.000 0.242 35 G C -0.160 174.711 174.900 -0.048 0.000 0.989 35 G CA -0.110 44.969 45.100 -0.035 0.000 0.682 35 G HN 0.735 nan 8.290 nan 0.000 0.522 36 N N 0.008 118.663 118.700 -0.074 0.000 2.413 36 N HA 0.581 5.322 4.740 0.002 0.000 0.266 36 N C -0.134 175.311 175.510 -0.108 0.000 1.238 36 N CA -0.081 52.908 53.050 -0.102 0.000 0.972 36 N CB 1.235 39.628 38.487 -0.156 0.000 1.210 36 N HN 0.398 nan 8.380 nan 0.000 0.547 37 K N 0.934 121.262 120.400 -0.120 0.000 2.501 37 K HA 0.258 4.579 4.320 0.002 0.000 0.252 37 K C -1.269 175.235 176.600 -0.159 0.000 0.934 37 K CA -0.644 55.572 56.287 -0.117 0.000 0.797 37 K CB 1.199 33.662 32.500 -0.062 0.000 1.270 37 K HN 0.242 nan 8.250 nan 0.000 0.431 38 L N 3.312 124.392 121.223 -0.239 0.000 2.410 38 L HA 0.113 4.454 4.340 0.002 0.000 0.273 38 L C 0.214 177.047 176.870 -0.062 0.000 1.144 38 L CA 0.409 55.055 54.840 -0.322 0.000 0.863 38 L CB 0.547 42.068 42.059 -0.898 0.000 1.140 38 L HN 0.711 nan 8.230 nan 0.000 0.463 39 D N 2.727 123.179 120.400 0.088 0.000 2.767 39 D HA 0.304 4.945 4.640 0.002 0.000 0.241 39 D C 0.556 176.980 176.300 0.208 0.000 1.187 39 D CA -0.092 53.982 54.000 0.124 0.000 0.999 39 D CB 0.391 41.250 40.800 0.098 0.000 1.042 39 D HN 0.642 nan 8.370 nan 0.000 0.510 40 G N 0.177 109.125 108.800 0.246 0.000 2.528 40 G HA2 0.430 4.391 3.960 0.002 0.000 0.289 40 G HA3 0.430 4.391 3.960 0.002 0.000 0.289 40 G C 0.131 175.113 174.900 0.137 0.000 1.192 40 G CA -0.514 44.728 45.100 0.237 0.000 0.921 40 G HN 0.352 nan 8.290 nan 0.000 0.512 41 S N -0.847 114.915 115.700 0.105 0.000 2.645 41 S HA 0.510 4.982 4.470 0.002 0.000 0.266 41 S C 1.582 176.223 174.600 0.068 0.000 1.258 41 S CA 0.214 58.458 58.200 0.074 0.000 0.990 41 S CB 1.515 64.749 63.200 0.057 0.000 0.967 41 S HN 1.212 nan 8.310 nan 0.000 0.556 42 A N 1.275 124.127 122.820 0.053 0.000 1.930 42 A HA 0.219 4.540 4.320 0.002 0.000 0.217 42 A C 2.306 179.916 177.584 0.043 0.000 1.175 42 A CA 1.552 53.616 52.037 0.046 0.000 0.627 42 A CB -1.562 17.461 19.000 0.037 0.000 0.815 42 A HN 1.317 nan 8.150 nan 0.000 0.443 43 A N -1.650 121.194 122.820 0.039 0.000 2.014 43 A HA 0.081 4.402 4.320 0.002 0.000 0.218 43 A C 0.823 178.428 177.584 0.035 0.000 1.163 43 A CA 1.496 53.553 52.037 0.034 0.000 0.652 43 A CB 0.015 19.032 19.000 0.029 0.000 0.808 43 A HN 0.317 nan 8.150 nan 0.000 0.449 44 D N -1.913 118.512 120.400 0.041 0.000 2.517 44 D HA 0.236 4.877 4.640 0.002 0.000 0.263 44 D C -2.281 174.050 176.300 0.051 0.000 1.233 44 D CA -1.451 52.570 54.000 0.035 0.000 0.849 44 D CB 1.143 41.956 40.800 0.022 0.000 1.261 44 D HN 0.030 nan 8.370 nan 0.000 0.516 45 P HA -0.107 nan 4.420 nan 0.000 0.225 45 P C 1.138 178.561 177.300 0.206 0.000 1.148 45 P CA 0.653 63.835 63.100 0.137 0.000 0.779 45 P CB 0.160 31.936 31.700 0.126 0.000 0.780 46 S N 0.004 115.748 115.700 0.074 0.000 2.561 46 S HA -0.084 4.387 4.470 0.002 0.000 0.225 46 S C 1.295 175.631 174.600 -0.440 0.000 0.977 46 S CA 0.563 58.688 58.200 -0.124 0.000 0.926 46 S CB -1.141 61.977 63.200 -0.137 0.000 0.769 46 S HN 0.151 nan 8.310 nan 0.000 0.533 47 D N 1.710 122.014 120.400 -0.161 0.000 2.352 47 D HA -0.109 4.532 4.640 0.002 0.000 0.232 47 D C 1.609 177.870 176.300 -0.064 0.000 1.055 47 D CA -0.060 53.855 54.000 -0.143 0.000 0.891 47 D CB -1.031 39.749 40.800 -0.034 0.000 0.897 47 D HN 0.785 nan 8.370 nan 0.000 0.529 48 W N 0.186 121.514 121.300 0.046 0.000 2.387 48 W HA -0.063 4.598 4.660 0.001 0.000 0.272 48 W C -0.025 176.531 176.519 0.061 0.000 1.224 48 W CA -0.404 56.973 57.345 0.053 0.000 1.210 48 W CB -0.766 28.725 29.460 0.052 0.000 1.125 48 W HN -0.019 nan 8.180 nan 0.000 0.572 49 L N 2.678 123.442 121.223 -0.765 0.000 2.356 49 L HA 0.251 4.592 4.340 0.002 0.000 0.282 49 L C 0.117 176.841 176.870 -0.244 0.000 1.132 49 L CA -0.285 54.105 54.840 -0.749 0.000 0.923 49 L CB -0.043 41.290 42.059 -1.211 0.000 1.278 49 L HN -0.061 nan 8.230 nan 0.000 0.436 50 L N 5.831 127.031 121.223 -0.037 0.000 2.437 50 L HA 0.176 4.517 4.340 0.002 0.000 0.243 50 L C 0.662 177.568 176.870 0.061 0.000 1.346 50 L CA -0.202 54.657 54.840 0.032 0.000 1.233 50 L CB -0.565 41.545 42.059 0.085 0.000 1.436 50 L HN 0.665 nan 8.230 nan 0.000 0.416 51 Q N -0.054 119.777 119.800 0.052 0.000 2.306 51 Q HA 0.422 4.763 4.340 0.002 0.000 0.241 51 Q C -0.259 175.808 176.000 0.111 0.000 0.948 51 Q CA -0.432 55.443 55.803 0.121 0.000 0.886 51 Q CB 1.828 30.666 28.738 0.166 0.000 1.227 51 Q HN 0.145 nan 8.270 nan 0.000 0.457 52 T N 0.807 115.442 114.554 0.135 0.000 2.912 52 T HA 0.396 4.747 4.350 0.002 0.000 0.299 52 T C -2.268 172.491 174.700 0.099 0.000 1.052 52 T CA -2.038 60.132 62.100 0.116 0.000 0.996 52 T CB 1.672 70.640 68.868 0.166 0.000 1.070 52 T HN 0.582 nan 8.240 nan 0.000 0.465 53 P HA 0.205 nan 4.420 nan 0.000 0.231 53 P C 0.802 178.086 177.300 -0.026 0.000 1.168 53 P CA 0.661 63.769 63.100 0.013 0.000 0.779 53 P CB -0.229 31.468 31.700 -0.005 0.000 0.844 54 G N 1.349 110.089 108.800 -0.101 0.000 2.370 54 G HA2 -0.225 3.736 3.960 0.002 0.000 0.295 54 G HA3 -0.225 3.736 3.960 0.002 0.000 0.295 54 G C 0.262 175.104 174.900 -0.096 0.000 1.045 54 G CA 0.008 45.046 45.100 -0.102 0.000 1.199 54 G HN 0.619 nan 8.290 nan 0.000 0.513 55 c N -1.887 116.577 118.600 -0.226 0.000 3.114 55 c HA 0.586 5.157 4.570 0.002 0.000 0.215 55 c C 0.658 174.705 174.090 -0.072 0.000 1.759 55 c CA -2.168 54.124 56.329 -0.061 0.000 1.455 55 c CB -1.393 41.130 42.510 0.022 0.000 2.528 55 c HN 0.522 nan 8.230 nan 0.000 0.511 56 W N 1.148 122.506 121.300 0.096 0.000 2.257 56 W HA 0.434 5.094 4.660 0.001 0.000 0.337 56 W C 1.481 177.990 176.519 -0.017 0.000 1.321 56 W CA 2.126 59.503 57.345 0.053 0.000 1.267 56 W CB 0.219 29.771 29.460 0.154 0.000 1.187 56 W HN 1.034 nan 8.180 nan 0.000 0.565 57 G N 1.518 110.303 108.800 -0.025 0.000 2.205 57 G HA2 -0.321 3.640 3.960 0.002 0.000 0.261 57 G HA3 -0.321 3.640 3.960 0.002 0.000 0.261 57 G C -0.349 174.485 174.900 -0.109 0.000 0.980 57 G CA 0.181 45.187 45.100 -0.157 0.000 0.632 57 G HN 0.531 nan 8.290 nan 0.000 0.533 58 D N 0.883 121.258 120.400 -0.041 0.000 2.453 58 D HA 0.463 5.104 4.640 0.002 0.000 0.238 58 D C 1.192 177.558 176.300 0.111 0.000 1.088 58 D CA -0.100 53.922 54.000 0.037 0.000 0.854 58 D CB 0.815 41.657 40.800 0.071 0.000 1.076 58 D HN 0.134 nan 8.370 nan 0.000 0.533 59 D N 2.756 123.210 120.400 0.090 0.000 2.378 59 D HA -0.133 4.508 4.640 0.002 0.000 0.222 59 D C 0.706 177.201 176.300 0.326 0.000 0.980 59 D CA 0.832 54.949 54.000 0.195 0.000 0.907 59 D CB 0.111 40.955 40.800 0.073 0.000 0.899 59 D HN 0.369 nan 8.370 nan 0.000 0.527 60 K N -0.874 119.642 120.400 0.193 0.000 2.367 60 K HA 0.157 4.478 4.320 0.002 0.000 0.194 60 K C 0.280 176.913 176.600 0.055 0.000 1.027 60 K CA 0.074 56.426 56.287 0.109 0.000 1.075 60 K CB 0.126 32.656 32.500 0.050 0.000 0.845 60 K HN 0.092 nan 8.250 nan 0.000 0.529 61 c N 1.496 120.178 118.600 0.136 0.000 4.028 61 c HA -0.247 4.324 4.570 0.002 0.000 0.300 61 c C 1.858 175.939 174.090 -0.014 0.000 1.399 61 c CA 0.124 56.488 56.329 0.059 0.000 2.051 61 c CB -2.034 40.412 42.510 -0.106 0.000 1.318 61 c HN 0.655 nan 8.230 nan 0.000 0.696 62 A N 0.137 122.962 122.820 0.009 0.000 1.873 62 A HA -0.012 4.309 4.320 0.002 0.000 0.215 62 A C 1.155 178.734 177.584 -0.009 0.000 1.186 62 A CA 1.994 54.027 52.037 -0.007 0.000 0.616 62 A CB -0.223 18.781 19.000 0.006 0.000 0.823 62 A HN 0.807 nan 8.150 nan 0.000 0.442 63 D N -0.001 120.404 120.400 0.008 0.000 2.485 63 D HA 0.280 4.921 4.640 0.002 0.000 0.229 63 D C -0.380 175.925 176.300 0.009 0.000 1.101 63 D CA -0.350 53.656 54.000 0.010 0.000 0.906 63 D CB 0.081 40.896 40.800 0.025 0.000 1.019 63 D HN 0.202 nan 8.370 nan 0.000 0.516 64 R N 3.276 123.771 120.500 -0.009 0.000 3.657 64 R HA 0.112 4.453 4.340 0.002 0.000 0.220 64 R C 1.573 177.872 176.300 -0.002 0.000 1.548 64 R CA -0.201 55.890 56.100 -0.014 0.000 1.465 64 R CB 0.427 30.704 30.300 -0.039 0.000 1.330 64 R HN 0.316 nan 8.270 nan 0.000 0.707 65 V N -0.902 119.023 119.914 0.017 0.000 2.490 65 V HA -0.094 4.027 4.120 0.002 0.000 0.250 65 V C 1.924 178.033 176.094 0.025 0.000 1.061 65 V CA 1.962 64.277 62.300 0.025 0.000 1.064 65 V CB -0.605 31.244 31.823 0.044 0.000 0.670 65 V HN 0.558 nan 8.190 nan 0.000 0.461 66 G N 0.458 109.276 108.800 0.029 0.000 2.414 66 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 66 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 66 G C 1.573 176.488 174.900 0.025 0.000 1.188 66 G CA 1.515 46.636 45.100 0.035 0.000 0.783 66 G HN 0.484 nan 8.290 nan 0.000 0.537 67 T N 0.949 115.510 114.554 0.011 0.000 2.684 67 T HA -0.115 4.236 4.350 0.002 0.000 0.267 67 T C 2.325 177.008 174.700 -0.028 0.000 1.036 67 T CA 1.595 63.688 62.100 -0.011 0.000 1.148 67 T CB -0.191 68.655 68.868 -0.036 0.000 0.863 67 T HN 0.294 nan 8.240 nan 0.000 0.436 68 K N 0.465 120.852 120.400 -0.021 0.000 2.032 68 K HA -0.116 4.205 4.320 0.002 0.000 0.209 68 K C 2.564 179.161 176.600 -0.005 0.000 1.048 68 K CA 1.307 57.581 56.287 -0.021 0.000 0.927 68 K CB -0.151 32.342 32.500 -0.012 0.000 0.712 68 K HN 0.047 nan 8.250 nan 0.000 0.441 69 R N 1.635 122.140 120.500 0.008 0.000 2.075 69 R HA -0.115 4.226 4.340 0.002 0.000 0.232 69 R C 2.096 178.414 176.300 0.029 0.000 1.126 69 R CA 1.117 57.229 56.100 0.020 0.000 0.963 69 R CB -0.759 29.553 30.300 0.021 0.000 0.858 69 R HN 0.169 nan 8.270 nan 0.000 0.435 70 L N 0.184 121.426 121.223 0.031 0.000 1.989 70 L HA -0.089 4.252 4.340 0.002 0.000 0.211 70 L C 1.979 178.878 176.870 0.048 0.000 1.071 70 L CA 1.855 56.726 54.840 0.052 0.000 0.749 70 L CB -0.530 41.567 42.059 0.063 0.000 0.890 70 L HN 0.311 nan 8.230 nan 0.000 0.431 71 L N -0.590 120.635 121.223 0.004 0.000 2.056 71 L HA -0.138 4.203 4.340 0.002 0.000 0.207 71 L C 2.719 179.598 176.870 0.016 0.000 1.078 71 L CA 1.105 55.938 54.840 -0.011 0.000 0.749 71 L CB -1.020 40.987 42.059 -0.087 0.000 0.901 71 L HN 0.400 nan 8.230 nan 0.000 0.433 72 A N 0.216 123.044 122.820 0.014 0.000 1.902 72 A HA -0.253 4.068 4.320 0.002 0.000 0.217 72 A C 2.316 179.924 177.584 0.040 0.000 1.181 72 A CA 2.027 54.078 52.037 0.023 0.000 0.623 72 A CB -0.392 18.619 19.000 0.019 0.000 0.818 72 A HN 0.219 nan 8.150 nan 0.000 0.443 73 K N -0.286 120.144 120.400 0.050 0.000 2.097 73 K HA 0.027 4.348 4.320 0.002 0.000 0.205 73 K C 1.886 178.531 176.600 0.074 0.000 1.050 73 K CA 1.648 57.974 56.287 0.065 0.000 0.938 73 K CB -0.480 32.066 32.500 0.076 0.000 0.718 73 K HN 0.517 nan 8.250 nan 0.000 0.442 74 M N -0.323 119.325 119.600 0.080 0.000 2.080 74 M HA -0.185 4.296 4.480 0.002 0.000 0.260 74 M C 1.923 178.270 176.300 0.078 0.000 1.068 74 M CA 2.255 57.610 55.300 0.092 0.000 1.109 74 M CB -0.551 32.118 32.600 0.115 0.000 1.342 74 M HN 0.102 nan 8.290 nan 0.000 0.405 75 T N -0.377 114.216 114.554 0.064 0.000 2.777 75 T HA -0.175 4.176 4.350 0.002 0.000 0.266 75 T C 1.637 176.366 174.700 0.049 0.000 1.040 75 T CA 1.556 63.688 62.100 0.053 0.000 1.141 75 T CB -0.257 68.635 68.868 0.039 0.000 0.868 75 T HN 0.482 nan 8.240 nan 0.000 0.444 76 E N 0.994 121.223 120.200 0.049 0.000 2.051 76 E HA -0.203 4.148 4.350 0.002 0.000 0.192 76 E C 2.040 178.670 176.600 0.050 0.000 0.991 76 E CA 1.259 57.686 56.400 0.046 0.000 0.799 76 E CB -0.041 29.687 29.700 0.047 0.000 0.748 76 E HN 0.275 nan 8.360 nan 0.000 0.449 77 N N 0.435 119.171 118.700 0.060 0.000 2.142 77 N HA -0.114 4.627 4.740 0.002 0.000 0.186 77 N C 1.894 177.440 175.510 0.059 0.000 1.023 77 N CA 1.153 54.241 53.050 0.063 0.000 0.852 77 N CB -0.185 38.346 38.487 0.075 0.000 0.998 77 N HN 0.265 nan 8.380 nan 0.000 0.424 78 I N -0.031 120.577 120.570 0.062 0.000 2.315 78 I HA -0.124 4.047 4.170 0.002 0.000 0.248 78 I C 2.184 178.328 176.117 0.046 0.000 1.117 78 I CA 1.126 62.461 61.300 0.058 0.000 1.404 78 I CB -0.518 37.521 38.000 0.065 0.000 1.071 78 I HN 0.152 nan 8.210 nan 0.000 0.419 79 G N 0.623 109.448 108.800 0.042 0.000 2.509 79 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 79 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 79 G C 1.240 176.159 174.900 0.031 0.000 1.124 79 G CA 0.392 45.513 45.100 0.034 0.000 0.776 79 G HN 0.303 nan 8.290 nan 0.000 0.547 80 N N 0.828 119.549 118.700 0.035 0.000 2.398 80 N HA 0.195 4.936 4.740 0.002 0.000 0.188 80 N C 0.903 176.433 175.510 0.033 0.000 1.122 80 N CA 0.237 53.307 53.050 0.033 0.000 0.866 80 N CB 0.340 38.849 38.487 0.036 0.000 0.970 80 N HN 0.300 nan 8.380 nan 0.000 0.462 81 A N 0.371 123.212 122.820 0.034 0.000 2.477 81 A HA 0.279 4.600 4.320 0.002 0.000 0.246 81 A C 1.314 178.913 177.584 0.025 0.000 1.078 81 A CA 0.187 52.244 52.037 0.033 0.000 0.770 81 A CB 0.220 19.242 19.000 0.036 0.000 1.011 81 A HN 0.325 nan 8.150 nan 0.000 0.494 82 T N -0.973 113.595 114.554 0.023 0.000 2.959 82 T HA 0.252 4.603 4.350 0.002 0.000 0.254 82 T C 1.273 175.979 174.700 0.011 0.000 1.003 82 T CA 0.208 62.317 62.100 0.015 0.000 0.950 82 T CB 0.118 68.994 68.868 0.013 0.000 1.090 82 T HN 0.695 nan 8.240 nan 0.000 0.503 83 R N 0.799 121.308 120.500 0.015 0.000 3.059 83 R HA 0.262 4.603 4.340 0.002 0.000 0.161 83 R C -0.030 176.277 176.300 0.011 0.000 0.758 83 R CA 0.830 56.935 56.100 0.008 0.000 1.064 83 R CB 0.744 31.046 30.300 0.003 0.000 1.538 83 R HN 0.465 nan 8.270 nan 0.000 0.574 84 T N -0.884 113.685 114.554 0.025 0.000 2.912 84 T HA 0.646 4.997 4.350 0.002 0.000 0.299 84 T C -0.707 174.020 174.700 0.044 0.000 1.052 84 T CA -0.689 61.429 62.100 0.030 0.000 0.996 84 T CB 2.550 71.445 68.868 0.045 0.000 1.070 84 T HN -0.147 nan 8.240 nan 0.000 0.465 85 V N 2.172 122.111 119.914 0.040 0.000 2.531 85 V HA 0.622 4.743 4.120 0.002 0.000 0.301 85 V C -1.126 175.005 176.094 0.061 0.000 1.034 85 V CA -0.605 61.730 62.300 0.058 0.000 0.865 85 V CB 1.773 33.633 31.823 0.061 0.000 0.995 85 V HN 1.038 nan 8.190 nan 0.000 0.424 86 D N 4.373 124.820 120.400 0.079 0.000 2.473 86 D HA 0.576 5.217 4.640 0.002 0.000 0.253 86 D C -0.948 175.428 176.300 0.126 0.000 1.233 86 D CA -0.078 53.979 54.000 0.094 0.000 0.908 86 D CB 1.378 42.222 40.800 0.073 0.000 1.170 86 D HN 0.414 nan 8.370 nan 0.000 0.558 87 I N 1.987 122.664 120.570 0.178 0.000 2.465 87 I HA 0.375 4.546 4.170 0.002 0.000 0.291 87 I C 0.051 176.292 176.117 0.207 0.000 1.014 87 I CA -0.717 60.685 61.300 0.171 0.000 1.093 87 I CB 1.982 40.087 38.000 0.174 0.000 1.267 87 I HN 0.253 nan 8.210 nan 0.000 0.431 88 S N 3.252 119.037 115.700 0.142 0.000 2.568 88 S HA 0.878 5.349 4.470 0.002 0.000 0.293 88 S C -0.598 174.031 174.600 0.048 0.000 1.089 88 S CA -0.600 57.668 58.200 0.113 0.000 0.945 88 S CB 2.631 65.900 63.200 0.115 0.000 1.077 88 S HN 0.709 nan 8.310 nan 0.000 0.485 89 T N 0.307 114.863 114.554 0.003 0.000 2.661 89 T HA 0.510 4.862 4.350 0.002 0.000 0.305 89 T C -2.219 172.442 174.700 -0.064 0.000 1.441 89 T CA -0.591 61.479 62.100 -0.050 0.000 0.999 89 T CB 1.003 69.812 68.868 -0.098 0.000 1.650 89 T HN 0.851 nan 8.240 nan 0.000 0.489 90 L N 2.542 123.725 121.223 -0.067 0.000 2.295 90 L HA 0.879 5.220 4.340 0.002 0.000 0.285 90 L C 0.450 177.388 176.870 0.113 0.000 1.035 90 L CA -0.197 54.633 54.840 -0.017 0.000 0.806 90 L CB 0.685 42.729 42.059 -0.024 0.000 1.214 90 L HN 0.839 nan 8.230 nan 0.000 0.426 91 A N 6.220 129.024 122.820 -0.026 0.000 2.466 91 A HA 0.477 4.798 4.320 0.002 0.000 0.238 91 A C -2.279 175.339 177.584 0.058 0.000 1.074 91 A CA -0.748 51.221 52.037 -0.114 0.000 0.774 91 A CB -0.952 17.887 19.000 -0.269 0.000 1.015 91 A HN 0.687 nan 8.150 nan 0.000 0.498 92 P HA 0.242 nan 4.420 nan 0.000 0.272 92 P C -0.336 176.958 177.300 -0.011 0.000 1.230 92 P CA -0.144 62.895 63.100 -0.102 0.000 0.788 92 P CB 0.198 31.812 31.700 -0.143 0.000 0.949 93 F N 1.223 121.116 119.950 -0.095 0.000 2.626 93 F HA 0.068 4.596 4.527 0.002 0.000 0.354 93 F C -1.254 174.496 175.800 -0.084 0.000 1.168 93 F CA -0.836 56.999 58.000 -0.275 0.000 1.368 93 F CB -1.035 37.473 39.000 -0.822 0.000 1.092 93 F HN 0.239 nan 8.300 nan 0.000 0.612 94 P HA -0.020 nan 4.420 nan 0.000 0.261 94 P C -1.055 176.456 177.300 0.352 0.000 1.173 94 P CA 0.282 63.525 63.100 0.238 0.000 0.760 94 P CB 0.326 32.177 31.700 0.252 0.000 0.783 95 N N 1.455 120.365 118.700 0.350 0.000 3.038 95 N HA 0.591 5.332 4.740 0.002 0.000 0.307 95 N C 0.584 176.283 175.510 0.315 0.000 1.441 95 N CA -0.209 53.027 53.050 0.310 0.000 0.772 95 N CB 0.020 38.653 38.487 0.243 0.000 1.651 95 N HN 0.526 nan 8.380 nan 0.000 0.593 96 G N -0.016 108.905 108.800 0.202 0.000 2.614 96 G HA2 -0.230 3.731 3.960 0.002 0.000 0.303 96 G HA3 -0.230 3.731 3.960 0.002 0.000 0.303 96 G C 0.884 175.839 174.900 0.093 0.000 1.270 96 G CA 2.074 47.252 45.100 0.130 0.000 0.988 96 G HN 1.460 nan 8.290 nan 0.000 0.551 97 A N -1.092 121.719 122.820 -0.015 0.000 2.119 97 A HA 0.439 4.760 4.320 0.002 0.000 0.217 97 A C 2.178 179.713 177.584 -0.081 0.000 1.153 97 A CA 1.956 53.940 52.037 -0.088 0.000 0.692 97 A CB -0.348 18.544 19.000 -0.181 0.000 0.799 97 A HN 0.642 nan 8.150 nan 0.000 0.458 98 F N -0.438 119.550 119.950 0.063 0.000 2.113 98 F HA -0.196 4.332 4.527 0.002 0.000 0.297 98 F C 2.650 178.505 175.800 0.091 0.000 1.103 98 F CA 1.709 59.748 58.000 0.065 0.000 1.248 98 F CB -0.361 38.681 39.000 0.069 0.000 0.999 98 F HN 0.285 nan 8.300 nan 0.000 0.475 99 Q N 0.853 120.845 119.800 0.320 0.000 2.084 99 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 99 Q C 1.567 177.652 176.000 0.141 0.000 0.978 99 Q CA 2.051 57.998 55.803 0.240 0.000 0.844 99 Q CB -0.395 28.488 28.738 0.243 0.000 0.898 99 Q HN 0.264 nan 8.270 nan 0.000 0.426 100 D N -0.128 120.333 120.400 0.101 0.000 2.123 100 D HA -0.166 4.475 4.640 0.002 0.000 0.196 100 D C 1.624 177.956 176.300 0.053 0.000 0.992 100 D CA 1.533 55.566 54.000 0.053 0.000 0.833 100 D CB -0.412 40.402 40.800 0.023 0.000 0.954 100 D HN 0.440 nan 8.370 nan 0.000 0.455 101 A N 0.546 123.406 122.820 0.066 0.000 1.898 101 A HA -0.100 4.221 4.320 0.002 0.000 0.216 101 A C 2.379 180.012 177.584 0.081 0.000 1.181 101 A CA 0.758 52.834 52.037 0.064 0.000 0.620 101 A CB -0.635 18.407 19.000 0.070 0.000 0.819 101 A HN 0.174 nan 8.150 nan 0.000 0.442 102 I N -0.550 120.087 120.570 0.112 0.000 2.179 102 I HA -0.209 3.962 4.170 0.002 0.000 0.242 102 I C 2.356 178.518 176.117 0.074 0.000 1.088 102 I CA 1.095 62.461 61.300 0.110 0.000 1.357 102 I CB -0.298 37.794 38.000 0.154 0.000 1.051 102 I HN 0.147 nan 8.210 nan 0.000 0.409 103 V N 0.984 120.934 119.914 0.060 0.000 2.295 103 V HA -0.307 3.814 4.120 0.002 0.000 0.246 103 V C 2.712 178.821 176.094 0.024 0.000 1.049 103 V CA 2.034 64.350 62.300 0.028 0.000 1.024 103 V CB -1.016 30.814 31.823 0.013 0.000 0.648 103 V HN 0.502 nan 8.190 nan 0.000 0.447 104 A N 0.466 123.304 122.820 0.029 0.000 1.908 104 A HA -0.122 4.199 4.320 0.002 0.000 0.218 104 A C 2.429 180.028 177.584 0.026 0.000 1.181 104 A CA 2.054 54.105 52.037 0.023 0.000 0.627 104 A CB -1.283 17.730 19.000 0.022 0.000 0.818 104 A HN 0.534 nan 8.150 nan 0.000 0.445 105 G N -0.218 108.604 108.800 0.037 0.000 2.418 105 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 105 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 105 G C 1.566 176.486 174.900 0.033 0.000 1.158 105 G CA 1.069 46.192 45.100 0.039 0.000 0.771 105 G HN 0.436 nan 8.290 nan 0.000 0.545 106 L N -0.111 121.131 121.223 0.032 0.000 2.046 106 L HA -0.052 4.289 4.340 0.002 0.000 0.208 106 L C 2.976 179.854 176.870 0.014 0.000 1.077 106 L CA 1.298 56.153 54.840 0.024 0.000 0.747 106 L CB -0.300 41.771 42.059 0.021 0.000 0.896 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 K N -0.153 120.254 120.400 0.011 0.000 2.057 107 K HA -0.242 4.079 4.320 0.002 0.000 0.207 107 K C 2.066 178.671 176.600 0.009 0.000 1.049 107 K CA 1.530 57.820 56.287 0.006 0.000 0.931 107 K CB -0.132 32.370 32.500 0.004 0.000 0.714 107 K HN 0.302 nan 8.250 nan 0.000 0.440 108 E N 0.590 120.797 120.200 0.013 0.000 2.077 108 E HA -0.207 4.144 4.350 0.002 0.000 0.193 108 E C 2.078 178.686 176.600 0.014 0.000 0.989 108 E CA 1.341 57.750 56.400 0.014 0.000 0.800 108 E CB 0.004 29.715 29.700 0.018 0.000 0.746 108 E HN 0.142 nan 8.360 nan 0.000 0.452 109 S N -0.366 115.344 115.700 0.017 0.000 2.368 109 S HA -0.109 4.362 4.470 0.002 0.000 0.224 109 S C 2.026 176.632 174.600 0.011 0.000 1.029 109 S CA 1.215 59.425 58.200 0.016 0.000 0.988 109 S CB -0.246 62.965 63.200 0.020 0.000 0.838 109 S HN 0.422 nan 8.310 nan 0.000 0.462 110 A N 1.117 123.942 122.820 0.008 0.000 1.930 110 A HA 0.262 4.583 4.320 0.002 0.000 0.217 110 A C 2.388 179.974 177.584 0.003 0.000 1.175 110 A CA 1.692 53.731 52.037 0.004 0.000 0.627 110 A CB -1.190 17.811 19.000 0.001 0.000 0.815 110 A HN 0.765 nan 8.150 nan 0.000 0.443 111 A N -0.441 122.382 122.820 0.004 0.000 2.066 111 A HA -0.033 4.288 4.320 0.002 0.000 0.218 111 A C 1.889 179.475 177.584 0.005 0.000 1.157 111 A CA 1.399 53.438 52.037 0.004 0.000 0.670 111 A CB -0.304 18.698 19.000 0.004 0.000 0.804 111 A HN 0.501 nan 8.150 nan 0.000 0.453 112 K N -1.151 119.253 120.400 0.007 0.000 2.525 112 K HA 0.189 4.510 4.320 0.002 0.000 0.192 112 K C 1.016 177.620 176.600 0.006 0.000 1.029 112 K CA 0.479 56.771 56.287 0.007 0.000 1.029 112 K CB -0.091 32.415 32.500 0.010 0.000 0.814 112 K HN 0.627 nan 8.250 nan 0.000 0.503 113 G N 1.043 109.845 108.800 0.004 0.000 2.176 113 G HA2 -0.202 3.759 3.960 0.002 0.000 0.232 113 G HA3 -0.202 3.759 3.960 0.002 0.000 0.232 113 G C -0.335 174.566 174.900 0.002 0.000 0.986 113 G CA -0.516 44.585 45.100 0.003 0.000 0.643 113 G HN 0.250 nan 8.290 nan 0.000 0.522 114 N N 0.759 119.461 118.700 0.004 0.000 2.524 114 N HA 0.429 5.170 4.740 0.002 0.000 0.283 114 N C -0.166 175.345 175.510 0.002 0.000 1.142 114 N CA 0.147 53.199 53.050 0.004 0.000 0.984 114 N CB 0.955 39.446 38.487 0.007 0.000 1.155 114 N HN 0.331 nan 8.380 nan 0.000 0.467 115 K N 2.007 122.407 120.400 -0.000 0.000 2.339 115 K HA 0.481 4.802 4.320 0.002 0.000 0.264 115 K C -0.547 176.051 176.600 -0.003 0.000 0.986 115 K CA -0.377 55.908 56.287 -0.003 0.000 0.866 115 K CB 1.347 33.844 32.500 -0.005 0.000 1.103 115 K HN 0.285 nan 8.250 nan 0.000 0.441 116 L N 2.763 123.984 121.223 -0.003 0.000 2.334 116 L HA 0.490 4.831 4.340 0.002 0.000 0.273 116 L C -0.251 176.613 176.870 -0.009 0.000 1.013 116 L CA -1.073 53.766 54.840 -0.002 0.000 0.816 116 L CB 1.661 43.723 42.059 0.005 0.000 1.278 116 L HN 0.394 nan 8.230 nan 0.000 0.431 117 K N 1.855 122.247 120.400 -0.013 0.000 2.159 117 K HA 0.680 5.001 4.320 0.002 0.000 0.266 117 K C -1.253 175.331 176.600 -0.027 0.000 0.975 117 K CA -0.644 55.626 56.287 -0.028 0.000 0.865 117 K CB 2.377 34.852 32.500 -0.041 0.000 1.087 117 K HN 0.224 nan 8.250 nan 0.000 0.446 118 V N 3.488 123.380 119.914 -0.036 0.000 2.623 118 V HA 0.398 4.519 4.120 0.002 0.000 0.304 118 V C -0.622 175.444 176.094 -0.047 0.000 1.054 118 V CA -0.941 61.351 62.300 -0.014 0.000 0.882 118 V CB 1.769 33.603 31.823 0.018 0.000 1.002 118 V HN 0.714 nan 8.190 nan 0.000 0.424 119 R N 4.856 125.326 120.500 -0.049 0.000 2.494 119 R HA 0.769 5.110 4.340 0.002 0.000 0.305 119 R C -1.311 175.132 176.300 0.239 0.000 0.959 119 R CA -0.656 55.403 56.100 -0.068 0.000 0.864 119 R CB 2.453 32.474 30.300 -0.465 0.000 1.159 119 R HN 0.608 nan 8.270 nan 0.000 0.446 120 I N 4.201 125.032 120.570 0.435 0.000 2.468 120 I HA 0.262 4.434 4.170 0.002 0.000 0.284 120 I C -1.224 175.269 176.117 0.628 0.000 1.038 120 I CA -0.903 60.684 61.300 0.478 0.000 1.083 120 I CB 1.826 40.084 38.000 0.430 0.000 1.223 120 I HN 0.263 nan 8.210 nan 0.000 0.443 121 L N 8.888 130.392 121.223 0.467 0.000 2.333 121 L HA 0.720 5.061 4.340 0.002 0.000 0.280 121 L C -0.533 176.350 176.870 0.022 0.000 1.004 121 L CA -0.539 54.415 54.840 0.190 0.000 0.820 121 L CB 1.827 43.852 42.059 -0.057 0.000 1.247 121 L HN 0.414 nan 8.230 nan 0.000 0.416 122 V N 1.754 121.595 119.914 -0.121 0.000 2.769 122 V HA 1.001 5.122 4.120 0.002 0.000 0.312 122 V C 0.209 176.218 176.094 -0.141 0.000 1.061 122 V CA -0.252 61.897 62.300 -0.251 0.000 0.931 122 V CB 1.363 32.780 31.823 -0.677 0.000 1.010 122 V HN 0.875 nan 8.190 nan 0.000 0.433 123 G N 1.651 110.418 108.800 -0.055 0.000 2.377 123 G HA2 0.815 4.777 3.960 0.002 0.000 0.299 123 G HA3 0.815 4.777 3.960 0.002 0.000 0.299 123 G C -0.387 174.407 174.900 -0.176 0.000 1.150 123 G CA -0.108 45.027 45.100 0.059 0.000 0.847 123 G HN 1.760 nan 8.290 nan 0.000 0.501 124 A N 0.524 123.033 122.820 -0.518 0.000 2.587 124 A HA 0.871 5.192 4.320 0.002 0.000 0.293 124 A C 0.167 176.868 177.584 -1.472 0.000 1.087 124 A CA -0.101 51.455 52.037 -0.802 0.000 0.692 124 A CB 1.075 19.841 19.000 -0.390 0.000 1.291 124 A HN 2.096 nan 8.150 nan 0.000 0.407 125 A N 2.219 124.181 122.820 -1.431 0.000 2.520 125 A HA 0.547 4.868 4.320 0.002 0.000 0.235 125 A C -1.598 175.685 177.584 -0.502 0.000 1.065 125 A CA -0.382 50.956 52.037 -1.165 0.000 0.764 125 A CB -0.797 17.905 19.000 -0.497 0.000 1.002 125 A HN 0.658 nan 8.150 nan 0.000 0.502 130 M N 3.831 123.100 119.600 -0.553 0.000 2.460 130 M HA -0.267 4.214 4.480 0.002 0.000 0.182 130 M C -1.157 174.646 176.300 -0.829 0.000 0.903 130 M CA 0.567 55.437 55.300 -0.717 0.000 0.555 130 M CB -0.795 31.316 32.600 -0.815 0.000 1.106 130 M HN 0.512 nan 8.290 nan 0.000 0.867 131 N N 1.121 118.890 118.700 -1.551 0.000 2.416 131 N HA 0.252 4.993 4.740 0.002 0.000 0.265 131 N C 0.835 175.964 175.510 -0.637 0.000 1.195 131 N CA 0.325 52.654 53.050 -1.202 0.000 0.943 131 N CB 0.925 38.222 38.487 -1.984 0.000 1.115 131 N HN 0.442 nan 8.380 nan 0.000 0.481 132 V N 2.784 122.485 119.914 -0.355 0.000 3.608 132 V HA 0.103 4.224 4.120 0.002 0.000 0.269 132 V C 1.873 177.908 176.094 -0.098 0.000 1.245 132 V CA 0.432 62.624 62.300 -0.180 0.000 1.138 132 V CB -0.668 31.073 31.823 -0.138 0.000 0.841 132 V HN 0.546 nan 8.190 nan 0.000 0.451 133 I N 0.934 121.451 120.570 -0.089 0.000 2.099 133 I HA -0.109 4.062 4.170 0.002 0.000 0.239 133 I C 0.123 176.281 176.117 0.069 0.000 1.066 133 I CA 1.928 63.248 61.300 0.032 0.000 1.324 133 I CB -1.655 36.401 38.000 0.093 0.000 1.037 133 I HN 0.336 nan 8.210 nan 0.000 0.401 134 P HA -0.188 nan 4.420 nan 0.000 0.215 134 P C 1.869 179.132 177.300 -0.063 0.000 1.157 134 P CA 2.189 65.316 63.100 0.045 0.000 0.874 134 P CB -0.138 31.697 31.700 0.225 0.000 0.790 135 S N -0.467 115.218 115.700 -0.025 0.000 2.383 135 S HA -0.189 4.282 4.470 0.002 0.000 0.227 135 S C 2.045 176.602 174.600 -0.072 0.000 1.026 135 S CA 1.291 59.459 58.200 -0.053 0.000 0.981 135 S CB -1.005 62.178 63.200 -0.028 0.000 0.818 135 S HN 0.097 nan 8.310 nan 0.000 0.472 136 K N 0.079 120.444 120.400 -0.057 0.000 2.057 136 K HA -0.155 4.166 4.320 0.002 0.000 0.207 136 K C 2.154 178.708 176.600 -0.077 0.000 1.049 136 K CA 1.411 57.666 56.287 -0.055 0.000 0.931 136 K CB -0.447 32.037 32.500 -0.027 0.000 0.714 136 K HN 0.468 nan 8.250 nan 0.000 0.440 137 Y N 1.608 121.759 120.300 -0.247 0.000 2.181 137 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 137 Y C 2.426 178.162 175.900 -0.272 0.000 1.146 137 Y CA 1.880 59.776 58.100 -0.340 0.000 1.164 137 Y CB -0.184 37.799 38.460 -0.795 0.000 0.982 137 Y HN 0.019 nan 8.280 nan 0.000 0.515 138 R N 0.301 120.655 120.500 -0.242 0.000 2.096 138 R HA -0.203 4.138 4.340 0.002 0.000 0.240 138 R C 1.548 177.712 176.300 -0.227 0.000 1.139 138 R CA 2.301 58.263 56.100 -0.230 0.000 0.952 138 R CB -0.495 29.715 30.300 -0.149 0.000 0.854 138 R HN 0.370 nan 8.270 nan 0.000 0.436 139 D N 0.135 120.430 120.400 -0.175 0.000 2.183 139 D HA -0.105 4.536 4.640 0.002 0.000 0.203 139 D C 1.766 177.974 176.300 -0.153 0.000 0.969 139 D CA 1.025 54.944 54.000 -0.135 0.000 0.842 139 D CB -0.082 40.661 40.800 -0.095 0.000 0.957 139 D HN 0.445 nan 8.370 nan 0.000 0.484 140 E N 0.065 120.148 120.200 -0.196 0.000 2.047 140 E HA -0.133 4.218 4.350 0.002 0.000 0.191 140 E C 2.006 178.466 176.600 -0.235 0.000 0.987 140 E CA 0.276 56.563 56.400 -0.189 0.000 0.799 140 E CB -0.011 29.581 29.700 -0.180 0.000 0.752 140 E HN 0.072 nan 8.360 nan 0.000 0.449 141 L N 1.002 121.997 121.223 -0.380 0.000 2.017 141 L HA -0.158 4.183 4.340 0.002 0.000 0.208 141 L C 2.187 178.942 176.870 -0.191 0.000 1.073 141 L CA 1.947 56.584 54.840 -0.339 0.000 0.745 141 L CB -0.802 40.958 42.059 -0.498 0.000 0.894 141 L HN 0.042 nan 8.230 nan 0.000 0.432 142 T N -0.053 114.399 114.554 -0.171 0.000 2.746 142 T HA -0.161 4.190 4.350 0.002 0.000 0.267 142 T C 1.908 176.556 174.700 -0.086 0.000 1.039 142 T CA 1.377 63.411 62.100 -0.110 0.000 1.142 142 T CB -0.543 68.266 68.868 -0.098 0.000 0.866 142 T HN 0.534 nan 8.240 nan 0.000 0.444 143 A N 1.780 124.546 122.820 -0.090 0.000 1.877 143 A HA -0.116 4.205 4.320 0.002 0.000 0.216 143 A C 2.230 179.778 177.584 -0.060 0.000 1.186 143 A CA 1.552 53.549 52.037 -0.067 0.000 0.620 143 A CB -0.426 18.535 19.000 -0.065 0.000 0.822 143 A HN 0.462 nan 8.150 nan 0.000 0.443 144 K N -0.459 119.898 120.400 -0.072 0.000 2.283 144 K HA 0.068 4.389 4.320 0.002 0.000 0.202 144 K C 1.620 178.194 176.600 -0.044 0.000 1.048 144 K CA 0.862 57.116 56.287 -0.054 0.000 0.948 144 K CB -0.262 32.202 32.500 -0.060 0.000 0.742 144 K HN 0.451 nan 8.250 nan 0.000 0.458 145 L N 0.010 121.203 121.223 -0.051 0.000 2.240 145 L HA -0.043 4.298 4.340 0.002 0.000 0.211 145 L C 1.450 178.303 176.870 -0.028 0.000 1.106 145 L CA 0.578 55.396 54.840 -0.037 0.000 0.793 145 L CB -0.770 41.263 42.059 -0.042 0.000 0.927 145 L HN 0.414 nan 8.230 nan 0.000 0.446 146 G N 0.675 109.456 108.800 -0.031 0.000 2.574 146 G HA2 -0.470 3.491 3.960 0.002 0.000 0.286 146 G HA3 -0.470 3.491 3.960 0.002 0.000 0.286 146 G C 0.834 175.721 174.900 -0.022 0.000 1.212 146 G CA 0.650 45.735 45.100 -0.024 0.000 0.979 146 G HN 0.286 nan 8.290 nan 0.000 0.557 147 K N 1.000 121.390 120.400 -0.017 0.000 2.211 147 K HA 0.130 4.451 4.320 0.002 0.000 0.204 147 K C 2.832 179.423 176.600 -0.014 0.000 1.047 147 K CA 1.988 58.267 56.287 -0.014 0.000 0.935 147 K CB -0.544 31.950 32.500 -0.011 0.000 0.728 147 K HN 0.927 nan 8.250 nan 0.000 0.452 148 A N 0.993 123.805 122.820 -0.014 0.000 2.024 148 A HA -0.112 4.209 4.320 0.002 0.000 0.220 148 A C 2.241 179.815 177.584 -0.016 0.000 1.164 148 A CA 1.652 53.682 52.037 -0.012 0.000 0.643 148 A CB -0.634 18.360 19.000 -0.010 0.000 0.806 148 A HN 0.481 nan 8.150 nan 0.000 0.451 149 A N -0.047 122.759 122.820 -0.022 0.000 2.019 149 A HA -0.161 4.160 4.320 0.002 0.000 0.219 149 A C 1.788 179.358 177.584 -0.022 0.000 1.164 149 A CA 1.471 53.492 52.037 -0.027 0.000 0.644 149 A CB -0.457 18.521 19.000 -0.036 0.000 0.805 149 A HN 0.668 nan 8.150 nan 0.000 0.449 150 E N -0.317 119.873 120.200 -0.018 0.000 2.338 150 E HA -0.136 4.215 4.350 0.002 0.000 0.197 150 E C 0.656 177.249 176.600 -0.012 0.000 1.007 150 E CA 0.883 57.275 56.400 -0.014 0.000 0.849 150 E CB -0.119 29.574 29.700 -0.012 0.000 0.774 150 E HN 0.556 nan 8.360 nan 0.000 0.506 151 N N -0.112 118.581 118.700 -0.011 0.000 2.236 151 N HA 0.189 4.930 4.740 0.002 0.000 0.196 151 N C -0.541 174.963 175.510 -0.009 0.000 1.114 151 N CA 0.275 53.320 53.050 -0.008 0.000 0.859 151 N CB 0.767 39.250 38.487 -0.006 0.000 0.982 151 N HN 0.026 nan 8.380 nan 0.000 0.493 152 I N -0.009 120.553 120.570 -0.013 0.000 2.499 152 I HA 0.214 4.385 4.170 0.002 0.000 0.288 152 I C -0.567 175.540 176.117 -0.018 0.000 1.048 152 I CA -0.525 60.766 61.300 -0.014 0.000 1.062 152 I CB 2.218 40.209 38.000 -0.015 0.000 1.238 152 I HN -0.226 nan 8.210 nan 0.000 0.426 153 T N 6.920 121.463 114.554 -0.018 0.000 2.733 153 T HA 0.460 4.811 4.350 0.002 0.000 0.294 153 T C -0.535 174.149 174.700 -0.027 0.000 0.956 153 T CA -0.268 61.821 62.100 -0.020 0.000 0.987 153 T CB 0.786 69.643 68.868 -0.018 0.000 0.920 153 T HN 0.162 nan 8.240 nan 0.000 0.470 154 L N 4.644 125.849 121.223 -0.031 0.000 2.329 154 L HA 0.538 4.879 4.340 0.002 0.000 0.279 154 L C -0.442 176.400 176.870 -0.048 0.000 1.014 154 L CA -0.352 54.467 54.840 -0.035 0.000 0.814 154 L CB 1.238 43.271 42.059 -0.043 0.000 1.257 154 L HN 0.562 nan 8.230 nan 0.000 0.424 155 N N 3.439 122.113 118.700 -0.043 0.000 2.296 155 N HA 0.664 5.405 4.740 0.002 0.000 0.294 155 N C -1.696 173.886 175.510 0.119 0.000 1.033 155 N CA -0.638 52.396 53.050 -0.026 0.000 0.839 155 N CB 2.416 40.860 38.487 -0.072 0.000 1.395 155 N HN 0.297 nan 8.380 nan 0.000 0.479 156 V N 1.359 121.334 119.914 0.101 0.000 2.638 156 V HA 0.854 4.975 4.120 0.002 0.000 0.306 156 V C -0.659 175.657 176.094 0.370 0.000 1.052 156 V CA -0.568 61.898 62.300 0.275 0.000 0.885 156 V CB 1.405 33.278 31.823 0.084 0.000 0.999 156 V HN 0.808 nan 8.190 nan 0.000 0.424 157 A N 2.924 126.075 122.820 0.551 0.000 2.572 157 A HA 0.892 5.213 4.320 0.002 0.000 0.295 157 A C -0.771 177.016 177.584 0.339 0.000 1.072 157 A CA -0.525 51.772 52.037 0.433 0.000 0.691 157 A CB 2.234 21.444 19.000 0.350 0.000 1.291 157 A HN 0.789 nan 8.150 nan 0.000 0.404 158 S N 0.320 116.203 115.700 0.306 0.000 2.503 158 S HA 0.829 5.300 4.470 0.002 0.000 0.301 158 S C -0.523 174.176 174.600 0.164 0.000 1.087 158 S CA -0.379 57.916 58.200 0.158 0.000 1.042 158 S CB 0.584 63.883 63.200 0.166 0.000 1.043 158 S HN 1.507 nan 8.310 nan 0.000 0.489 159 M N 2.031 121.687 119.600 0.093 0.000 2.531 159 M HA 0.703 5.184 4.480 0.002 0.000 0.286 159 M C -1.271 175.121 176.300 0.153 0.000 1.232 159 M CA -0.302 55.095 55.300 0.162 0.000 0.877 159 M CB 1.717 34.449 32.600 0.220 0.000 1.726 159 M HN 0.295 nan 8.290 nan 0.000 0.463 160 T N 0.749 115.436 114.554 0.221 0.000 2.937 160 T HA 0.488 4.839 4.350 0.002 0.000 0.297 160 T C 0.613 175.460 174.700 0.245 0.000 0.991 160 T CA -0.157 62.087 62.100 0.241 0.000 0.990 160 T CB 1.487 70.449 68.868 0.157 0.000 0.991 160 T HN 0.935 nan 8.240 nan 0.000 0.440 161 T N -0.985 113.635 114.554 0.109 0.000 3.044 161 T HA 0.270 4.621 4.350 0.002 0.000 0.255 161 T C 0.853 175.590 174.700 0.060 0.000 1.073 161 T CA 0.041 62.071 62.100 -0.117 0.000 1.125 161 T CB 0.299 68.856 68.868 -0.518 0.000 0.908 161 T HN 0.478 nan 8.240 nan 0.000 0.480 162 S N -0.036 115.746 115.700 0.137 0.000 2.668 162 S HA 0.430 4.901 4.470 0.002 0.000 0.277 162 S C 0.320 175.005 174.600 0.142 0.000 1.170 162 S CA -0.841 57.434 58.200 0.124 0.000 0.994 162 S CB 1.912 65.170 63.200 0.096 0.000 1.051 162 S HN 0.350 nan 8.310 nan 0.000 0.484 163 K N 2.436 122.883 120.400 0.080 0.000 2.025 163 K HA -0.075 4.246 4.320 0.002 0.000 0.207 163 K C 1.903 178.356 176.600 -0.245 0.000 1.049 163 K CA 2.274 58.551 56.287 -0.016 0.000 0.933 163 K CB -0.494 31.997 32.500 -0.014 0.000 0.714 163 K HN 0.778 nan 8.250 nan 0.000 0.438 164 T N -1.818 112.662 114.554 -0.123 0.000 2.867 164 T HA 0.024 4.375 4.350 0.002 0.000 0.268 164 T C 1.813 176.525 174.700 0.021 0.000 1.057 164 T CA 0.868 62.901 62.100 -0.112 0.000 1.136 164 T CB -0.149 68.727 68.868 0.012 0.000 0.874 164 T HN 0.213 nan 8.240 nan 0.000 0.466 165 A N 0.145 123.044 122.820 0.131 0.000 2.275 165 A HA 0.552 4.873 4.320 0.002 0.000 0.212 165 A C 0.569 178.448 177.584 0.492 0.000 1.201 165 A CA -0.607 51.681 52.037 0.418 0.000 0.843 165 A CB -0.968 18.218 19.000 0.310 0.000 0.873 165 A HN 0.482 nan 8.150 nan 0.000 0.492 166 F N -0.429 119.610 119.950 0.149 0.000 3.039 166 F HA -0.163 4.366 4.527 0.003 0.000 0.287 166 F C 0.639 176.164 175.800 -0.459 0.000 0.956 166 F CA 0.858 58.815 58.000 -0.072 0.000 0.971 166 F CB -2.114 36.794 39.000 -0.153 0.000 0.943 166 F HN 0.174 nan 8.300 nan 0.000 0.766 167 S N 0.568 116.265 115.700 -0.005 0.000 2.449 167 S HA 0.780 5.251 4.470 0.002 0.000 0.310 167 S C -0.636 174.097 174.600 0.220 0.000 1.096 167 S CA -0.211 57.975 58.200 -0.024 0.000 1.095 167 S CB 0.981 64.236 63.200 0.092 0.000 1.007 167 S HN 0.476 nan 8.310 nan 0.000 0.474 168 W N 2.712 124.105 121.300 0.154 0.000 2.937 168 W HA 0.494 5.155 4.660 0.002 0.000 0.360 168 W C -1.076 175.557 176.519 0.191 0.000 1.215 168 W CA -1.034 56.380 57.345 0.115 0.000 1.183 168 W CB -0.110 29.426 29.460 0.126 0.000 1.458 168 W HN 0.528 nan 8.180 nan 0.000 0.574 169 N N 0.276 119.214 118.700 0.397 0.000 2.492 169 N HA 0.201 4.942 4.740 0.002 0.000 0.262 169 N C -0.055 175.662 175.510 0.345 0.000 1.202 169 N CA 0.758 53.971 53.050 0.272 0.000 0.926 169 N CB 0.483 39.043 38.487 0.123 0.000 1.078 169 N HN 0.649 nan 8.380 nan 0.000 0.454 170 H N -0.808 118.344 119.070 0.136 0.000 3.622 170 H HA 0.198 4.755 4.556 0.002 0.000 0.259 170 H C -0.013 175.370 175.328 0.090 0.000 1.145 170 H CA 0.077 56.192 56.048 0.112 0.000 1.178 170 H CB -0.043 29.756 29.762 0.062 0.000 1.542 170 H HN 0.566 nan 8.280 nan 0.000 0.586 171 S N 1.176 117.009 115.700 0.221 0.000 2.568 171 S HA 0.208 4.679 4.470 0.002 0.000 0.282 171 S C -0.005 174.660 174.600 0.109 0.000 1.338 171 S CA -0.450 57.857 58.200 0.179 0.000 1.045 171 S CB 1.105 64.457 63.200 0.254 0.000 0.873 171 S HN 0.231 nan 8.310 nan 0.000 0.516 172 K N 2.297 122.745 120.400 0.081 0.000 2.575 172 K HA 0.566 4.887 4.320 0.002 0.000 0.236 172 K C -1.139 175.492 176.600 0.051 0.000 0.976 172 K CA 0.045 56.349 56.287 0.027 0.000 0.985 172 K CB 1.037 33.520 32.500 -0.027 0.000 1.198 172 K HN 0.634 nan 8.250 nan 0.000 0.464 173 I N 2.807 123.408 120.570 0.052 0.000 2.647 173 I HA 0.425 4.596 4.170 0.002 0.000 0.295 173 I C -1.415 174.741 176.117 0.065 0.000 1.078 173 I CA -1.374 59.956 61.300 0.051 0.000 1.048 173 I CB 1.982 39.965 38.000 -0.028 0.000 1.239 173 I HN 0.285 nan 8.210 nan 0.000 0.421 174 L N 7.672 128.944 121.223 0.081 0.000 2.415 174 L HA 0.613 4.954 4.340 0.002 0.000 0.268 174 L C -1.317 175.607 176.870 0.091 0.000 0.984 174 L CA -0.356 54.538 54.840 0.090 0.000 0.853 174 L CB 1.495 43.612 42.059 0.096 0.000 1.215 174 L HN 0.322 nan 8.230 nan 0.000 0.419 175 V N 5.287 125.247 119.914 0.077 0.000 2.459 175 V HA 0.646 4.767 4.120 0.002 0.000 0.295 175 V C -0.341 175.800 176.094 0.078 0.000 1.029 175 V CA -0.722 61.622 62.300 0.072 0.000 0.874 175 V CB 1.862 33.704 31.823 0.032 0.000 0.985 175 V HN 0.460 nan 8.190 nan 0.000 0.438 176 V N 3.439 123.402 119.914 0.081 0.000 2.409 176 V HA 0.452 4.573 4.120 0.002 0.000 0.291 176 V C 0.173 176.315 176.094 0.080 0.000 1.020 176 V CA -0.427 61.918 62.300 0.076 0.000 0.848 176 V CB 1.357 33.221 31.823 0.068 0.000 0.990 176 V HN 0.990 nan 8.190 nan 0.000 0.430 177 D N 3.832 124.281 120.400 0.082 0.000 3.039 177 D HA -0.219 4.422 4.640 0.002 0.000 0.222 177 D C 1.455 177.827 176.300 0.121 0.000 1.179 177 D CA 1.884 55.932 54.000 0.080 0.000 0.880 177 D CB -1.170 39.663 40.800 0.054 0.000 1.115 177 D HN 1.440 nan 8.370 nan 0.000 0.416 178 G N -0.522 108.383 108.800 0.176 0.000 2.175 178 G HA2 -0.436 3.525 3.960 0.002 0.000 0.265 178 G HA3 -0.436 3.525 3.960 0.002 0.000 0.265 178 G C 0.866 175.854 174.900 0.147 0.000 0.979 178 G CA 1.090 46.339 45.100 0.247 0.000 0.663 178 G HN 0.520 nan 8.290 nan 0.000 0.533 179 Q N -0.693 119.167 119.800 0.100 0.000 2.442 179 Q HA 0.225 4.566 4.340 0.002 0.000 0.228 179 Q C 1.417 177.452 176.000 0.058 0.000 0.902 179 Q CA 1.006 56.851 55.803 0.069 0.000 0.933 179 Q CB 0.546 29.317 28.738 0.055 0.000 1.071 179 Q HN 0.791 nan 8.270 nan 0.000 0.562 180 S N -0.451 115.289 115.700 0.067 0.000 2.532 180 S HA 0.824 5.295 4.470 0.002 0.000 0.301 180 S C -0.805 173.851 174.600 0.092 0.000 1.083 180 S CA -0.737 57.504 58.200 0.068 0.000 1.025 180 S CB 2.308 65.549 63.200 0.068 0.000 1.056 180 S HN 0.185 nan 8.310 nan 0.000 0.494 181 A N 2.696 125.583 122.820 0.112 0.000 2.455 181 A HA 0.730 5.051 4.320 0.002 0.000 0.300 181 A C -1.117 176.583 177.584 0.194 0.000 1.040 181 A CA -0.841 51.298 52.037 0.170 0.000 0.697 181 A CB 1.070 20.235 19.000 0.276 0.000 1.265 181 A HN 0.884 nan 8.150 nan 0.000 0.407 182 L N 1.565 122.898 121.223 0.184 0.000 2.322 182 L HA 0.800 5.141 4.340 0.002 0.000 0.281 182 L C 0.140 177.124 176.870 0.191 0.000 1.014 182 L CA -0.394 54.556 54.840 0.185 0.000 0.815 182 L CB 1.987 44.130 42.059 0.140 0.000 1.247 182 L HN 0.777 nan 8.230 nan 0.000 0.421 183 T N 1.168 115.850 114.554 0.213 0.000 2.821 183 T HA 0.855 5.206 4.350 0.002 0.000 0.306 183 T C -0.399 174.371 174.700 0.116 0.000 1.313 183 T CA 0.307 62.503 62.100 0.160 0.000 1.012 183 T CB 2.141 71.123 68.868 0.189 0.000 1.298 183 T HN 0.969 nan 8.240 nan 0.000 0.502 184 G N 0.672 109.511 108.800 0.065 0.000 2.441 184 G HA2 0.382 4.343 3.960 0.002 0.000 0.222 184 G HA3 0.382 4.343 3.960 0.002 0.000 0.222 184 G C 0.541 175.467 174.900 0.043 0.000 1.254 184 G CA 0.364 45.493 45.100 0.049 0.000 0.959 184 G HN 1.179 nan 8.290 nan 0.000 0.474 185 G N -0.509 108.330 108.800 0.065 0.000 2.986 185 G HA2 0.395 4.356 3.960 0.002 0.000 0.213 185 G HA3 0.395 4.356 3.960 0.002 0.000 0.213 185 G C 0.627 175.605 174.900 0.130 0.000 1.156 185 G CA 0.036 45.178 45.100 0.070 0.000 0.763 185 G HN 0.564 nan 8.290 nan 0.000 0.547 186 I N 2.618 123.186 120.570 -0.005 0.000 2.421 186 I HA 0.097 4.268 4.170 0.002 0.000 0.291 186 I C -0.339 175.478 176.117 -0.500 0.000 1.089 186 I CA -0.634 60.508 61.300 -0.263 0.000 1.354 186 I CB 0.406 38.230 38.000 -0.292 0.000 1.413 186 I HN -0.040 nan 8.210 nan 0.000 0.513 187 N N 4.176 122.458 118.700 -0.697 0.000 2.525 187 N HA 0.103 4.844 4.740 0.002 0.000 0.271 187 N C -0.004 174.754 175.510 -1.253 0.000 1.194 187 N CA -0.059 52.367 53.050 -1.039 0.000 0.964 187 N CB 1.259 38.605 38.487 -1.903 0.000 1.126 187 N HN 0.429 nan 8.380 nan 0.000 0.452 188 S N 1.486 116.551 115.700 -1.058 0.000 3.697 188 S HA 0.144 4.615 4.470 0.002 0.000 0.207 188 S C -0.762 173.595 174.600 -0.405 0.000 1.459 188 S CA -0.468 56.895 58.200 -1.396 0.000 1.122 188 S CB -0.435 62.329 63.200 -0.727 0.000 1.311 188 S HN 0.377 nan 8.310 nan 0.000 0.487 189 W N 3.001 124.143 121.300 -0.263 0.000 2.338 189 W HA 0.338 4.998 4.660 0.001 0.000 0.315 189 W C 1.128 177.913 176.519 0.442 0.000 1.005 189 W CA -2.351 55.102 57.345 0.180 0.000 1.380 189 W CB 0.175 29.764 29.460 0.215 0.000 1.235 189 W HN 0.421 nan 8.180 nan 0.000 0.409 190 K N 0.232 120.984 120.400 0.586 0.000 2.103 190 K HA -0.189 4.132 4.320 0.002 0.000 0.207 190 K C 0.601 177.357 176.600 0.259 0.000 1.048 190 K CA 1.729 58.261 56.287 0.409 0.000 0.930 190 K CB 0.164 32.809 32.500 0.241 0.000 0.716 190 K HN 0.101 nan 8.250 nan 0.000 0.444 191 D N 1.227 121.754 120.400 0.213 0.000 2.183 191 D HA -0.098 4.543 4.640 0.002 0.000 0.203 191 D C 1.195 177.527 176.300 0.053 0.000 0.969 191 D CA 1.036 55.087 54.000 0.085 0.000 0.842 191 D CB -0.078 40.751 40.800 0.049 0.000 0.957 191 D HN 0.308 nan 8.370 nan 0.000 0.484 192 D N -0.882 119.622 120.400 0.172 0.000 2.213 192 D HA -0.034 4.607 4.640 0.002 0.000 0.205 192 D C 1.463 177.658 176.300 -0.174 0.000 0.961 192 D CA 0.643 54.653 54.000 0.017 0.000 0.853 192 D CB 0.007 40.891 40.800 0.139 0.000 0.967 192 D HN 0.306 nan 8.370 nan 0.000 0.496 193 Y N -0.627 119.739 120.300 0.109 0.000 2.558 193 Y HA 0.280 4.831 4.550 0.002 0.000 0.273 193 Y C 1.898 177.785 175.900 -0.020 0.000 1.100 193 Y CA 0.237 58.385 58.100 0.080 0.000 1.276 193 Y CB 0.684 39.312 38.460 0.280 0.000 1.196 193 Y HN -0.144 nan 8.280 nan 0.000 0.527 194 L N -1.534 119.755 121.223 0.109 0.000 2.777 194 L HA 0.183 4.524 4.340 0.002 0.000 0.172 194 L C 0.184 176.997 176.870 -0.096 0.000 1.179 194 L CA 0.119 54.942 54.840 -0.029 0.000 0.859 194 L CB -0.112 41.902 42.059 -0.075 0.000 1.269 194 L HN -0.206 nan 8.230 nan 0.000 0.511 195 D N 1.355 121.710 120.400 -0.076 0.000 2.619 195 D HA 0.181 4.822 4.640 0.002 0.000 0.224 195 D C -0.515 175.676 176.300 -0.181 0.000 1.133 195 D CA 0.480 54.415 54.000 -0.108 0.000 1.017 195 D CB 0.071 40.835 40.800 -0.060 0.000 1.077 195 D HN 0.082 nan 8.370 nan 0.000 0.503 196 T N -0.762 113.630 114.554 -0.269 0.000 2.977 196 T HA 0.207 4.559 4.350 0.002 0.000 0.345 196 T C 0.673 175.073 174.700 -0.500 0.000 1.562 196 T CA -0.392 61.437 62.100 -0.452 0.000 1.090 196 T CB 0.923 69.422 68.868 -0.614 0.000 1.383 196 T HN 0.036 nan 8.240 nan 0.000 0.484 197 T N 0.464 114.695 114.554 -0.537 0.000 3.144 197 T HA 0.188 4.539 4.350 0.002 0.000 0.249 197 T C 0.686 174.948 174.700 -0.730 0.000 1.089 197 T CA 0.156 61.966 62.100 -0.483 0.000 0.989 197 T CB -0.566 68.155 68.868 -0.246 0.000 0.992 197 T HN 0.790 nan 8.240 nan 0.000 0.540 198 H N -0.151 118.438 119.070 -0.802 0.000 2.439 198 H HA 0.394 4.952 4.556 0.002 0.000 0.230 198 H C -3.209 171.645 175.328 -0.789 0.000 1.420 198 H CA -2.476 52.842 56.048 -1.217 0.000 1.305 198 H CB 0.014 29.422 29.762 -0.590 0.000 1.667 198 H HN 0.164 nan 8.280 nan 0.000 0.515 199 P HA -0.026 nan 4.420 nan 0.000 0.268 199 P C 0.770 177.986 177.300 -0.140 0.000 1.205 199 P CA -0.234 62.631 63.100 -0.392 0.000 0.771 199 P CB 1.835 33.347 31.700 -0.313 0.000 0.858 200 V N 3.179 122.916 119.914 -0.295 0.000 2.599 200 V HA -0.024 4.097 4.120 0.002 0.000 0.300 200 V C 0.984 177.002 176.094 -0.127 0.000 1.034 200 V CA 0.714 62.794 62.300 -0.367 0.000 1.115 200 V CB -0.033 31.234 31.823 -0.927 0.000 0.934 200 V HN 0.559 nan 8.190 nan 0.000 0.485 201 S N 4.266 119.934 115.700 -0.054 0.000 2.475 201 S HA 0.550 5.021 4.470 0.002 0.000 0.281 201 S C -0.305 174.094 174.600 -0.335 0.000 1.198 201 S CA -0.460 57.688 58.200 -0.086 0.000 1.063 201 S CB 0.991 64.140 63.200 -0.084 0.000 0.972 201 S HN 0.896 nan 8.310 nan 0.000 0.486 202 D N 0.431 120.749 120.400 -0.137 0.000 2.713 202 D HA 0.571 5.212 4.640 0.002 0.000 0.306 202 D C -1.750 174.689 176.300 0.233 0.000 1.299 202 D CA -0.310 53.656 54.000 -0.057 0.000 0.823 202 D CB 1.941 42.909 40.800 0.281 0.000 1.353 202 D HN 0.377 nan 8.370 nan 0.000 0.447 203 V N 1.151 121.230 119.914 0.276 0.000 2.924 203 V HA 0.467 4.589 4.120 0.002 0.000 0.300 203 V C -1.793 174.400 176.094 0.167 0.000 1.227 203 V CA -0.552 61.890 62.300 0.237 0.000 0.954 203 V CB 2.088 34.073 31.823 0.269 0.000 1.055 203 V HN 0.546 nan 8.190 nan 0.000 0.429 204 D N 3.609 124.092 120.400 0.137 0.000 2.374 204 D HA 0.763 5.404 4.640 0.002 0.000 0.239 204 D C -0.712 175.702 176.300 0.189 0.000 0.991 204 D CA -0.131 53.953 54.000 0.140 0.000 0.960 204 D CB 1.995 42.867 40.800 0.119 0.000 1.284 204 D HN 0.655 nan 8.370 nan 0.000 0.512 205 L N -1.507 119.868 121.223 0.253 0.000 2.319 205 L HA 0.951 5.292 4.340 0.002 0.000 0.267 205 L C -0.835 176.219 176.870 0.306 0.000 1.011 205 L CA -1.281 53.786 54.840 0.379 0.000 0.818 205 L CB 1.490 43.861 42.059 0.519 0.000 1.316 205 L HN 0.298 nan 8.230 nan 0.000 0.432 206 A N 2.931 125.950 122.820 0.332 0.000 2.303 206 A HA 0.850 5.171 4.320 0.002 0.000 0.320 206 A C -0.808 176.873 177.584 0.162 0.000 1.192 206 A CA -0.429 51.745 52.037 0.229 0.000 0.821 206 A CB 0.609 19.738 19.000 0.214 0.000 1.188 206 A HN 1.080 nan 8.150 nan 0.000 0.492 207 L N 0.323 121.584 121.223 0.063 0.000 2.341 207 L HA 1.021 5.362 4.340 0.002 0.000 0.254 207 L C -0.091 176.764 176.870 -0.026 0.000 1.040 207 L CA -0.438 54.373 54.840 -0.049 0.000 0.837 207 L CB 1.552 43.476 42.059 -0.225 0.000 1.425 207 L HN 0.668 nan 8.230 nan 0.000 0.414 208 T N -2.454 112.069 114.554 -0.051 0.000 2.901 208 T HA 0.989 5.340 4.350 0.002 0.000 0.293 208 T C 0.058 174.727 174.700 -0.051 0.000 1.084 208 T CA -0.256 61.830 62.100 -0.024 0.000 1.008 208 T CB 1.293 70.161 68.868 0.001 0.000 1.170 208 T HN 2.299 nan 8.240 nan 0.000 0.509 209 G N 1.336 110.123 108.800 -0.022 0.000 2.343 209 G HA2 0.131 4.092 3.960 0.002 0.000 0.562 209 G HA3 0.131 4.092 3.960 0.002 0.000 0.562 209 G C -2.600 172.300 174.900 -0.000 0.000 1.269 209 G CA -0.259 44.828 45.100 -0.021 0.000 1.011 209 G HN 0.614 nan 8.290 nan 0.000 0.498 210 P HA -0.069 nan 4.420 nan 0.000 0.217 210 P C 2.148 179.479 177.300 0.052 0.000 1.148 210 P CA 3.022 66.140 63.100 0.031 0.000 0.834 210 P CB -0.061 31.649 31.700 0.018 0.000 0.783 211 A N -0.258 122.572 122.820 0.017 0.000 2.019 211 A HA -0.085 4.236 4.320 0.002 0.000 0.219 211 A C 2.279 179.975 177.584 0.187 0.000 1.164 211 A CA 1.817 53.897 52.037 0.072 0.000 0.644 211 A CB -1.440 17.472 19.000 -0.147 0.000 0.805 211 A HN 0.214 nan 8.150 nan 0.000 0.449 212 A N -0.415 122.463 122.820 0.097 0.000 1.969 212 A HA 0.144 4.465 4.320 0.002 0.000 0.218 212 A C 2.345 179.980 177.584 0.084 0.000 1.169 212 A CA 1.740 53.861 52.037 0.139 0.000 0.635 212 A CB -1.212 17.841 19.000 0.088 0.000 0.810 212 A HN 0.688 nan 8.150 nan 0.000 0.445 213 G N -0.608 108.247 108.800 0.092 0.000 2.422 213 G HA2 -0.120 3.841 3.960 0.002 0.000 0.218 213 G HA3 -0.120 3.841 3.960 0.002 0.000 0.218 213 G C 1.757 176.657 174.900 -0.000 0.000 1.146 213 G CA 1.247 46.396 45.100 0.082 0.000 0.769 213 G HN 0.496 nan 8.290 nan 0.000 0.547 214 S N 1.236 116.999 115.700 0.105 0.000 2.368 214 S HA -0.050 4.422 4.470 0.002 0.000 0.225 214 S C 2.774 177.433 174.600 0.099 0.000 1.030 214 S CA 1.202 59.491 58.200 0.149 0.000 0.999 214 S CB -0.387 62.975 63.200 0.269 0.000 0.844 214 S HN 0.583 nan 8.310 nan 0.000 0.459 215 A N 1.616 124.470 122.820 0.058 0.000 1.902 215 A HA 0.089 4.410 4.320 0.002 0.000 0.217 215 A C 2.353 179.763 177.584 -0.291 0.000 1.181 215 A CA 1.669 53.519 52.037 -0.312 0.000 0.623 215 A CB -1.428 17.438 19.000 -0.222 0.000 0.818 215 A HN 0.519 nan 8.150 nan 0.000 0.443 216 G N -0.694 107.867 108.800 -0.399 0.000 2.422 216 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 216 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 216 G C 1.773 176.434 174.900 -0.398 0.000 1.146 216 G CA 0.884 45.568 45.100 -0.694 0.000 0.769 216 G HN 0.547 nan 8.290 nan 0.000 0.547 217 R N -1.250 119.113 120.500 -0.228 0.000 2.115 217 R HA -0.024 4.317 4.340 0.002 0.000 0.230 217 R C 2.238 178.567 176.300 0.049 0.000 1.111 217 R CA 0.972 57.092 56.100 0.033 0.000 0.976 217 R CB -0.392 29.962 30.300 0.091 0.000 0.870 217 R HN 0.517 nan 8.270 nan 0.000 0.445 218 Y N 1.357 121.607 120.300 -0.084 0.000 2.181 218 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 218 Y C 1.836 177.711 175.900 -0.042 0.000 1.146 218 Y CA 1.412 59.471 58.100 -0.069 0.000 1.164 218 Y CB -0.193 38.148 38.460 -0.198 0.000 0.982 218 Y HN -0.057 nan 8.280 nan 0.000 0.515 219 L N -0.274 120.897 121.223 -0.087 0.000 2.093 219 L HA -0.199 4.142 4.340 0.002 0.000 0.208 219 L C 2.001 178.955 176.870 0.140 0.000 1.085 219 L CA 1.386 56.232 54.840 0.009 0.000 0.755 219 L CB -0.565 41.569 42.059 0.126 0.000 0.904 219 L HN 0.150 nan 8.230 nan 0.000 0.435 220 D N -0.515 119.949 120.400 0.107 0.000 2.144 220 D HA -0.153 4.488 4.640 0.002 0.000 0.199 220 D C 2.170 178.533 176.300 0.104 0.000 0.984 220 D CA 1.512 55.601 54.000 0.148 0.000 0.834 220 D CB -0.129 40.747 40.800 0.126 0.000 0.955 220 D HN 0.228 nan 8.370 nan 0.000 0.465 221 T N 0.788 115.340 114.554 -0.003 0.000 2.746 221 T HA -0.068 4.283 4.350 0.002 0.000 0.267 221 T C 2.164 176.840 174.700 -0.039 0.000 1.039 221 T CA 0.590 62.670 62.100 -0.034 0.000 1.142 221 T CB -0.198 68.608 68.868 -0.103 0.000 0.866 221 T HN 0.147 nan 8.240 nan 0.000 0.444 222 L N -1.300 119.827 121.223 -0.160 0.000 2.056 222 L HA -0.032 4.309 4.340 0.002 0.000 0.207 222 L C 2.422 179.293 176.870 0.001 0.000 1.078 222 L CA 1.355 56.111 54.840 -0.141 0.000 0.749 222 L CB -0.508 41.370 42.059 -0.301 0.000 0.901 222 L HN 0.357 nan 8.230 nan 0.000 0.433 223 W N 0.187 121.512 121.300 0.042 0.000 2.467 223 W HA -0.112 4.550 4.660 0.003 0.000 0.275 223 W C 2.662 179.214 176.519 0.055 0.000 1.239 223 W CA 1.111 58.501 57.345 0.075 0.000 1.266 223 W CB -0.398 29.098 29.460 0.060 0.000 1.112 223 W HN 0.004 nan 8.180 nan 0.000 0.576 224 T N -0.689 114.018 114.554 0.255 0.000 2.708 224 T HA -0.287 4.064 4.350 0.002 0.000 0.266 224 T C 1.179 175.954 174.700 0.125 0.000 1.037 224 T CA 1.719 63.911 62.100 0.153 0.000 1.146 224 T CB -0.684 68.253 68.868 0.116 0.000 0.865 224 T HN 0.355 nan 8.240 nan 0.000 0.435 225 W N 1.606 122.899 121.300 -0.012 0.000 2.381 225 W HA -0.149 4.512 4.660 0.003 0.000 0.301 225 W C 2.323 178.810 176.519 -0.054 0.000 1.205 225 W CA 1.453 58.775 57.345 -0.038 0.000 1.285 225 W CB -0.639 28.789 29.460 -0.053 0.000 1.133 225 W HN 0.098 nan 8.180 nan 0.000 0.521 226 T N -0.055 114.568 114.554 0.115 0.000 2.708 226 T HA -0.267 4.084 4.350 0.002 0.000 0.266 226 T C 1.744 176.314 174.700 -0.217 0.000 1.037 226 T CA 1.830 63.875 62.100 -0.091 0.000 1.146 226 T CB -1.000 67.787 68.868 -0.136 0.000 0.865 226 T HN 0.219 nan 8.240 nan 0.000 0.435 227 c N 1.275 119.831 118.600 -0.073 0.000 2.446 227 c HA -0.053 4.518 4.570 0.002 0.000 0.277 227 c C 2.907 176.852 174.090 -0.241 0.000 1.275 227 c CA 0.456 56.697 56.329 -0.147 0.000 1.727 227 c CB -1.171 41.312 42.510 -0.045 0.000 2.010 227 c HN 0.601 nan 8.230 nan 0.000 0.486 228 Q N 0.477 120.125 119.800 -0.254 0.000 2.234 228 Q HA -0.109 4.232 4.340 0.002 0.000 0.206 228 Q C 1.265 177.032 176.000 -0.389 0.000 0.980 228 Q CA 1.065 56.697 55.803 -0.286 0.000 0.869 228 Q CB -0.119 28.453 28.738 -0.277 0.000 0.912 228 Q HN 0.703 nan 8.270 nan 0.000 0.436 229 N N 0.264 118.621 118.700 -0.571 0.000 2.238 229 N HA 0.006 4.747 4.740 0.002 0.000 0.222 229 N C 0.764 176.013 175.510 -0.436 0.000 1.133 229 N CA 0.080 52.764 53.050 -0.610 0.000 0.854 229 N CB 0.469 38.291 38.487 -1.108 0.000 1.041 229 N HN 0.323 nan 8.380 nan 0.000 0.510 230 K N -0.087 120.107 120.400 -0.343 0.000 2.283 230 K HA 0.097 4.418 4.320 0.002 0.000 0.202 230 K C 1.140 177.613 176.600 -0.211 0.000 1.048 230 K CA 1.025 57.157 56.287 -0.259 0.000 0.948 230 K CB 0.093 32.412 32.500 -0.303 0.000 0.742 230 K HN -0.180 nan 8.250 nan 0.000 0.458 231 S N 0.825 116.401 115.700 -0.207 0.000 2.528 231 S HA -0.034 4.437 4.470 0.002 0.000 0.219 231 S C 0.358 174.844 174.600 -0.190 0.000 0.985 231 S CA -0.220 57.883 58.200 -0.161 0.000 0.914 231 S CB -0.301 62.824 63.200 -0.124 0.000 0.776 231 S HN 0.469 nan 8.310 nan 0.000 0.526 232 N N 2.598 121.153 118.700 -0.241 0.000 2.521 232 N HA 0.217 4.958 4.740 0.002 0.000 0.236 232 N C 0.043 175.341 175.510 -0.354 0.000 1.067 232 N CA -0.413 52.496 53.050 -0.236 0.000 0.939 232 N CB 0.240 38.606 38.487 -0.202 0.000 1.201 232 N HN 0.338 nan 8.380 nan 0.000 0.511 233 I N 1.356 121.692 120.570 -0.391 0.000 2.872 233 I HA 0.145 4.316 4.170 0.002 0.000 0.291 233 I C 1.105 177.010 176.117 -0.353 0.000 1.216 233 I CA 0.201 61.110 61.300 -0.652 0.000 1.424 233 I CB 0.762 38.401 38.000 -0.602 0.000 1.351 233 I HN 0.714 nan 8.210 nan 0.000 0.592 234 A N 2.801 125.427 122.820 -0.322 0.000 3.882 234 A HA -0.220 4.101 4.320 0.002 0.000 0.242 234 A C 1.713 179.282 177.584 -0.025 0.000 0.824 234 A CA 1.340 53.379 52.037 0.004 0.000 1.520 234 A CB -2.426 16.602 19.000 0.047 0.000 0.993 234 A HN 0.824 nan 8.150 nan 0.000 0.728 235 S N -1.742 113.875 115.700 -0.139 0.000 2.452 235 S HA 0.452 4.923 4.470 0.002 0.000 0.225 235 S C 0.572 175.140 174.600 -0.054 0.000 1.057 235 S CA 1.150 59.351 58.200 0.003 0.000 0.949 235 S CB 0.542 63.738 63.200 -0.007 0.000 0.836 235 S HN 1.070 nan 8.310 nan 0.000 0.518 236 V N 1.180 120.897 119.914 -0.328 0.000 2.733 236 V HA 0.397 4.518 4.120 0.002 0.000 0.306 236 V C -2.009 173.789 176.094 -0.493 0.000 1.084 236 V CA -0.799 61.353 62.300 -0.246 0.000 0.905 236 V CB 1.701 33.410 31.823 -0.190 0.000 1.010 236 V HN 0.497 nan 8.190 nan 0.000 0.424 237 W N 4.859 126.228 121.300 0.116 0.000 2.362 237 W HA 0.691 5.352 4.660 0.001 0.000 0.316 237 W C -0.662 175.993 176.519 0.228 0.000 1.024 237 W CA -0.452 56.976 57.345 0.138 0.000 1.270 237 W CB 1.565 31.082 29.460 0.095 0.000 1.273 237 W HN 0.521 nan 8.180 nan 0.000 0.424 238 F N 3.135 123.234 119.950 0.248 0.000 2.508 238 F HA 0.864 5.392 4.527 0.002 0.000 0.325 238 F C -0.574 175.345 175.800 0.199 0.000 1.090 238 F CA -1.137 56.995 58.000 0.220 0.000 0.945 238 F CB 1.288 40.384 39.000 0.160 0.000 1.156 238 F HN 0.344 nan 8.300 nan 0.000 0.463 239 A N 3.832 126.206 122.820 -0.743 0.000 2.488 239 A HA 0.915 5.236 4.320 0.002 0.000 0.298 239 A C -1.792 175.302 177.584 -0.816 0.000 1.044 239 A CA -0.185 51.502 52.037 -0.583 0.000 0.693 239 A CB 1.124 20.001 19.000 -0.206 0.000 1.272 239 A HN 1.476 nan 8.150 nan 0.000 0.402 240 A N 1.005 123.527 122.820 -0.496 0.000 2.454 240 A HA 0.860 5.181 4.320 0.002 0.000 0.302 240 A C 0.300 177.816 177.584 -0.113 0.000 1.079 240 A CA 0.079 51.954 52.037 -0.270 0.000 0.731 240 A CB 1.019 19.983 19.000 -0.061 0.000 1.299 240 A HN 2.164 nan 8.150 nan 0.000 0.413 241 S N 0.856 116.512 115.700 -0.073 0.000 2.579 241 S HA 0.496 4.967 4.470 0.002 0.000 0.275 241 S C 1.173 175.761 174.600 -0.020 0.000 1.345 241 S CA 0.286 58.458 58.200 -0.047 0.000 1.031 241 S CB 0.319 63.494 63.200 -0.041 0.000 0.892 241 S HN 2.640 nan 8.310 nan 0.000 0.529 242 G N 2.644 111.433 108.800 -0.018 0.000 2.684 242 G HA2 -0.354 3.607 3.960 0.002 0.000 0.332 242 G HA3 -0.354 3.607 3.960 0.002 0.000 0.332 242 G C 0.364 175.270 174.900 0.010 0.000 1.306 242 G CA 0.673 45.770 45.100 -0.005 0.000 1.002 242 G HN 0.836 nan 8.290 nan 0.000 0.545 243 N N 2.036 120.746 118.700 0.017 0.000 2.321 243 N HA 0.480 5.222 4.740 0.002 0.000 0.242 243 N C 0.700 176.236 175.510 0.043 0.000 1.141 243 N CA 0.638 53.706 53.050 0.031 0.000 0.864 243 N CB 0.504 39.002 38.487 0.018 0.000 1.100 243 N HN 0.876 nan 8.380 nan 0.000 0.510 244 A N 0.070 122.919 122.820 0.047 0.000 2.462 244 A HA 0.562 4.884 4.320 0.002 0.000 0.243 244 A C 1.061 178.718 177.584 0.122 0.000 1.076 244 A CA -0.030 52.044 52.037 0.062 0.000 0.773 244 A CB 0.173 19.201 19.000 0.047 0.000 1.010 244 A HN 0.216 nan 8.150 nan 0.000 0.493 245 G N -0.815 108.046 108.800 0.102 0.000 2.557 245 G HA2 0.415 4.376 3.960 0.002 0.000 0.292 245 G HA3 0.415 4.376 3.960 0.002 0.000 0.292 245 G C 0.010 175.008 174.900 0.164 0.000 1.237 245 G CA -0.263 44.904 45.100 0.112 0.000 0.978 245 G HN 1.025 nan 8.290 nan 0.000 0.498 246 c N 0.215 118.808 118.600 -0.011 0.000 2.593 246 c HA 0.554 5.125 4.570 0.002 0.000 0.409 246 c C 0.682 174.741 174.090 -0.051 0.000 1.304 246 c CA -0.385 55.873 56.329 -0.119 0.000 2.007 246 c CB -1.044 41.120 42.510 -0.577 0.000 2.614 246 c HN 0.529 nan 8.230 nan 0.000 0.585 247 M N 8.815 128.375 119.600 -0.067 0.000 2.268 247 M HA 0.243 4.724 4.480 0.002 0.000 0.340 247 M C -1.468 174.784 176.300 -0.079 0.000 1.099 247 M CA -1.393 53.847 55.300 -0.101 0.000 1.053 247 M CB 1.290 33.791 32.600 -0.164 0.000 1.284 247 M HN 0.577 nan 8.290 nan 0.000 0.410 248 P HA -0.067 nan 4.420 nan 0.000 0.221 248 P C 0.650 178.004 177.300 0.090 0.000 1.150 248 P CA 1.340 64.504 63.100 0.108 0.000 0.800 248 P CB 0.003 31.745 31.700 0.071 0.000 0.787 249 T N -4.928 109.644 114.554 0.030 0.000 3.448 249 T HA 0.308 4.659 4.350 0.002 0.000 0.271 249 T C 1.176 175.881 174.700 0.007 0.000 1.002 249 T CA -0.445 61.677 62.100 0.036 0.000 0.995 249 T CB -0.662 68.223 68.868 0.029 0.000 1.153 249 T HN -0.149 nan 8.240 nan 0.000 0.510 250 M N 0.849 120.434 119.600 -0.026 0.000 2.106 250 M HA -0.239 4.242 4.480 0.002 0.000 0.259 250 M C 2.120 178.420 176.300 -0.000 0.000 1.068 250 M CA 2.197 57.472 55.300 -0.042 0.000 1.100 250 M CB -0.307 32.233 32.600 -0.101 0.000 1.351 250 M HN 0.645 nan 8.290 nan 0.000 0.404 251 H N 0.123 119.177 119.070 -0.027 0.000 2.299 251 H HA -0.152 4.405 4.556 0.002 0.000 0.302 251 H C 2.056 177.383 175.328 -0.001 0.000 1.078 251 H CA 2.540 58.585 56.048 -0.005 0.000 1.323 251 H CB -0.193 29.577 29.762 0.013 0.000 1.381 251 H HN 0.363 nan 8.280 nan 0.000 0.498 252 K N -0.144 120.209 120.400 -0.078 0.000 2.103 252 K HA -0.161 4.160 4.320 0.002 0.000 0.207 252 K C 1.306 177.837 176.600 -0.115 0.000 1.048 252 K CA 1.923 58.147 56.287 -0.105 0.000 0.930 252 K CB -0.011 32.488 32.500 -0.002 0.000 0.716 252 K HN 0.358 nan 8.250 nan 0.000 0.444 253 D N -0.546 119.806 120.400 -0.079 0.000 2.219 253 D HA -0.076 4.565 4.640 0.002 0.000 0.205 253 D C 1.252 177.505 176.300 -0.078 0.000 0.970 253 D CA 1.299 55.261 54.000 -0.063 0.000 0.851 253 D CB 0.191 40.964 40.800 -0.045 0.000 0.943 253 D HN 0.299 nan 8.370 nan 0.000 0.488 254 T N -0.615 113.873 114.554 -0.109 0.000 2.964 254 T HA 0.122 4.473 4.350 0.002 0.000 0.249 254 T C 0.613 175.247 174.700 -0.112 0.000 1.000 254 T CA -0.307 61.740 62.100 -0.089 0.000 0.992 254 T CB 0.739 69.570 68.868 -0.063 0.000 1.087 254 T HN -0.045 nan 8.240 nan 0.000 0.489 255 N N 1.943 120.518 118.700 -0.210 0.000 2.404 255 N HA 0.470 5.212 4.740 0.002 0.000 0.297 255 N C -2.955 172.433 175.510 -0.202 0.000 1.163 255 N CA -1.741 51.185 53.050 -0.206 0.000 0.864 255 N CB 1.007 39.331 38.487 -0.272 0.000 1.247 255 N HN 0.003 nan 8.380 nan 0.000 0.510 256 P HA 0.071 nan 4.420 nan 0.000 0.269 256 P C 0.750 178.014 177.300 -0.060 0.000 1.209 256 P CA -0.105 62.956 63.100 -0.064 0.000 0.776 256 P CB 1.172 32.859 31.700 -0.022 0.000 0.876 257 K N 1.961 122.338 120.400 -0.039 0.000 2.074 257 K HA -0.100 4.222 4.320 0.002 0.000 0.209 257 K C 0.387 177.007 176.600 0.033 0.000 1.048 257 K CA 1.391 57.675 56.287 -0.006 0.000 0.926 257 K CB -0.161 32.334 32.500 -0.008 0.000 0.713 257 K HN 0.593 nan 8.250 nan 0.000 0.444 258 A N 0.752 123.586 122.820 0.024 0.000 2.304 258 A HA 0.449 4.770 4.320 0.002 0.000 0.314 258 A C -0.612 176.994 177.584 0.038 0.000 1.187 258 A CA -0.773 51.286 52.037 0.036 0.000 0.810 258 A CB 1.418 20.430 19.000 0.019 0.000 1.183 258 A HN 0.239 nan 8.150 nan 0.000 0.487 259 S N 2.976 118.711 115.700 0.059 0.000 2.589 259 S HA 0.388 4.859 4.470 0.002 0.000 0.265 259 S C -2.308 172.311 174.600 0.030 0.000 1.342 259 S CA -0.581 57.652 58.200 0.054 0.000 1.005 259 S CB -0.184 63.061 63.200 0.075 0.000 0.909 259 S HN 0.638 nan 8.310 nan 0.000 0.555 260 P HA 0.234 nan 4.420 nan 0.000 0.269 260 P C -0.933 176.372 177.300 0.008 0.000 1.209 260 P CA -0.191 62.917 63.100 0.014 0.000 0.776 260 P CB 0.253 31.961 31.700 0.013 0.000 0.876 261 A N 1.883 124.704 122.820 0.002 0.000 2.388 261 A HA 0.441 4.762 4.320 0.002 0.000 0.257 261 A C 1.024 178.604 177.584 -0.007 0.000 1.095 261 A CA 0.439 52.472 52.037 -0.006 0.000 0.791 261 A CB -0.255 18.740 19.000 -0.008 0.000 1.029 261 A HN 0.658 nan 8.150 nan 0.000 0.489 262 T N -1.272 113.273 114.554 -0.015 0.000 3.009 262 T HA 0.542 4.893 4.350 0.002 0.000 0.267 262 T C 0.706 175.394 174.700 -0.021 0.000 0.942 262 T CA 0.697 62.789 62.100 -0.014 0.000 0.883 262 T CB 0.068 68.928 68.868 -0.014 0.000 1.192 262 T HN 1.677 nan 8.240 nan 0.000 0.524 263 G N 1.900 110.681 108.800 -0.030 0.000 2.588 263 G HA2 0.437 4.398 3.960 0.002 0.000 0.281 263 G HA3 0.437 4.398 3.960 0.002 0.000 0.281 263 G C -1.276 173.602 174.900 -0.038 0.000 1.223 263 G CA -0.178 44.901 45.100 -0.035 0.000 0.871 263 G HN 0.238 nan 8.290 nan 0.000 0.492 264 N N -0.781 117.892 118.700 -0.045 0.000 2.291 264 N HA 0.240 4.981 4.740 0.002 0.000 0.244 264 N C -0.514 174.961 175.510 -0.058 0.000 1.216 264 N CA -0.191 52.834 53.050 -0.042 0.000 0.879 264 N CB 1.066 39.535 38.487 -0.029 0.000 1.167 264 N HN 0.328 nan 8.380 nan 0.000 0.515 265 V N 2.539 122.403 119.914 -0.083 0.000 2.432 265 V HA 0.431 4.552 4.120 0.002 0.000 0.275 265 V C -2.078 173.950 176.094 -0.110 0.000 1.043 265 V CA -1.448 60.785 62.300 -0.112 0.000 0.925 265 V CB 1.433 33.157 31.823 -0.164 0.000 0.985 265 V HN 0.192 nan 8.190 nan 0.000 0.466 266 P HA 0.440 nan 4.420 nan 0.000 0.285 266 P C -1.103 176.127 177.300 -0.117 0.000 1.259 266 P CA -0.273 62.778 63.100 -0.082 0.000 0.794 266 P CB 1.826 33.493 31.700 -0.054 0.000 0.940 267 V N 4.382 124.243 119.914 -0.089 0.000 2.888 267 V HA 0.389 4.510 4.120 0.002 0.000 0.309 267 V C 0.101 176.197 176.094 0.004 0.000 1.114 267 V CA -0.606 61.637 62.300 -0.095 0.000 0.940 267 V CB 2.390 34.116 31.823 -0.162 0.000 1.021 267 V HN 0.404 nan 8.190 nan 0.000 0.426 268 I N 3.512 124.099 120.570 0.028 0.000 2.330 268 I HA 0.618 4.790 4.170 0.002 0.000 0.289 268 I C 0.592 176.785 176.117 0.126 0.000 1.001 268 I CA -0.443 60.921 61.300 0.106 0.000 1.193 268 I CB 1.658 39.710 38.000 0.086 0.000 1.345 268 I HN 0.747 nan 8.210 nan 0.000 0.461 269 A N 6.463 129.396 122.820 0.188 0.000 2.366 269 A HA 0.626 4.947 4.320 0.002 0.000 0.272 269 A C -0.547 177.018 177.584 -0.032 0.000 1.135 269 A CA -0.248 51.817 52.037 0.048 0.000 0.804 269 A CB 1.023 20.196 19.000 0.289 0.000 1.064 269 A HN 0.533 nan 8.150 nan 0.000 0.499 270 V N 2.274 121.969 119.914 -0.366 0.000 2.891 270 V HA 0.776 4.897 4.120 0.002 0.000 0.304 270 V C 0.163 176.040 176.094 -0.361 0.000 1.171 270 V CA 0.546 62.744 62.300 -0.170 0.000 0.943 270 V CB 2.020 33.791 31.823 -0.087 0.000 1.037 270 V HN 1.538 nan 8.190 nan 0.000 0.427 271 G N 3.282 112.002 108.800 -0.134 0.000 3.222 271 G HA2 0.910 4.871 3.960 0.002 0.000 0.263 271 G HA3 0.910 4.871 3.960 0.002 0.000 0.263 271 G C -0.317 174.592 174.900 0.014 0.000 1.312 271 G CA -0.386 44.624 45.100 -0.150 0.000 0.934 271 G HN 1.478 nan 8.290 nan 0.000 0.577 272 G N -1.622 107.243 108.800 0.107 0.000 2.704 272 G HA2 0.491 4.452 3.960 0.002 0.000 0.293 272 G HA3 0.491 4.452 3.960 0.002 0.000 0.293 272 G C -0.233 174.755 174.900 0.147 0.000 1.421 272 G CA -0.642 44.502 45.100 0.074 0.000 0.870 272 G HN 0.547 nan 8.290 nan 0.000 0.492 273 L N 1.424 122.660 121.223 0.021 0.000 2.667 273 L HA 0.309 4.650 4.340 0.002 0.000 0.232 273 L C 1.847 178.678 176.870 -0.065 0.000 1.138 273 L CA 0.506 55.333 54.840 -0.022 0.000 0.921 273 L CB -0.472 41.554 42.059 -0.055 0.000 1.180 273 L HN 1.073 nan 8.230 nan 0.000 0.487 274 G N 0.851 109.630 108.800 -0.036 0.000 2.574 274 G HA2 -0.288 3.674 3.960 0.002 0.000 0.286 274 G HA3 -0.288 3.674 3.960 0.002 0.000 0.286 274 G C -0.185 174.761 174.900 0.077 0.000 1.212 274 G CA -0.071 45.068 45.100 0.064 0.000 0.979 274 G HN 0.009 nan 8.290 nan 0.000 0.557 275 V N 0.415 120.377 119.914 0.080 0.000 2.588 275 V HA 0.696 4.817 4.120 0.002 0.000 0.304 275 V C 1.102 177.181 176.094 -0.026 0.000 1.042 275 V CA 0.980 63.315 62.300 0.058 0.000 0.877 275 V CB 0.747 32.630 31.823 0.101 0.000 0.996 275 V HN 2.811 nan 8.190 nan 0.000 0.425 276 G N 3.494 112.267 108.800 -0.046 0.000 2.184 276 G HA2 -0.178 3.783 3.960 0.002 0.000 0.206 276 G HA3 -0.178 3.783 3.960 0.002 0.000 0.206 276 G C 0.465 175.280 174.900 -0.142 0.000 0.995 276 G CA 0.327 45.398 45.100 -0.048 0.000 0.651 276 G HN 0.572 nan 8.290 nan 0.000 0.511 277 I N -0.383 120.025 120.570 -0.270 0.000 2.685 277 I HA 0.348 4.519 4.170 0.002 0.000 0.251 277 I C 1.038 177.142 176.117 -0.022 0.000 1.102 277 I CA 0.947 62.053 61.300 -0.323 0.000 1.442 277 I CB 0.363 38.086 38.000 -0.463 0.000 1.194 277 I HN 0.073 nan 8.210 nan 0.000 0.448 278 K N 1.190 121.569 120.400 -0.035 0.000 2.535 278 K HA 0.094 4.415 4.320 0.002 0.000 0.251 278 K C -0.440 176.158 176.600 -0.003 0.000 0.942 278 K CA -0.378 55.914 56.287 0.008 0.000 0.798 278 K CB 1.652 34.158 32.500 0.011 0.000 1.267 278 K HN 0.056 nan 8.250 nan 0.000 0.434 279 D N 2.498 122.907 120.400 0.014 0.000 2.305 279 D HA -0.014 4.627 4.640 0.002 0.000 0.206 279 D C 0.351 176.661 176.300 0.016 0.000 0.974 279 D CA 0.302 54.311 54.000 0.014 0.000 0.871 279 D CB 0.665 41.476 40.800 0.018 0.000 0.947 279 D HN 0.112 nan 8.370 nan 0.000 0.516 280 V N 0.449 120.373 119.914 0.017 0.000 3.167 280 V HA 0.182 4.303 4.120 0.002 0.000 0.293 280 V C -2.021 174.089 176.094 0.027 0.000 1.379 280 V CA -0.914 61.400 62.300 0.024 0.000 1.019 280 V CB 2.412 34.255 31.823 0.033 0.000 1.115 280 V HN -0.047 nan 8.190 nan 0.000 0.442 281 D N 6.118 126.539 120.400 0.034 0.000 2.352 281 D HA 0.414 5.056 4.640 0.002 0.000 0.245 281 D C -1.674 174.655 176.300 0.048 0.000 1.224 281 D CA -1.967 52.059 54.000 0.044 0.000 0.879 281 D CB 1.956 42.788 40.800 0.054 0.000 1.057 281 D HN 0.340 nan 8.370 nan 0.000 0.491 282 P HA -0.069 nan 4.420 nan 0.000 0.225 282 P C 0.670 177.995 177.300 0.042 0.000 1.148 282 P CA 0.887 64.010 63.100 0.038 0.000 0.779 282 P CB 0.253 31.972 31.700 0.031 0.000 0.780 283 K N -0.784 119.645 120.400 0.047 0.000 2.418 283 K HA 0.077 4.398 4.320 0.002 0.000 0.195 283 K C 1.016 177.654 176.600 0.063 0.000 1.035 283 K CA 0.155 56.472 56.287 0.051 0.000 1.003 283 K CB -0.094 32.436 32.500 0.050 0.000 0.793 283 K HN 0.026 nan 8.250 nan 0.000 0.494 284 S N 1.266 117.009 115.700 0.073 0.000 2.548 284 S HA 0.038 4.509 4.470 0.002 0.000 0.277 284 S C 0.790 175.450 174.600 0.101 0.000 1.315 284 S CA -0.424 57.833 58.200 0.095 0.000 1.050 284 S CB 0.697 63.964 63.200 0.111 0.000 0.918 284 S HN 0.354 nan 8.310 nan 0.000 0.497 285 T N 2.993 117.615 114.554 0.114 0.000 3.182 285 T HA 0.263 4.614 4.350 0.002 0.000 0.277 285 T C 0.123 174.906 174.700 0.139 0.000 1.013 285 T CA -0.487 61.672 62.100 0.097 0.000 0.900 285 T CB -0.473 68.436 68.868 0.068 0.000 1.098 285 T HN 0.471 nan 8.240 nan 0.000 0.543 286 F N 3.869 123.821 119.950 0.004 0.000 2.612 286 F HA 0.363 4.890 4.527 0.001 0.000 0.389 286 F C 0.114 175.912 175.800 -0.004 0.000 1.055 286 F CA -0.798 57.199 58.000 -0.004 0.000 1.232 286 F CB 0.343 39.337 39.000 -0.010 0.000 1.044 286 F HN 0.002 nan 8.300 nan 0.000 0.560 287 R N 6.990 127.257 120.500 -0.389 0.000 2.443 287 R HA 0.308 4.649 4.340 0.002 0.000 0.287 287 R C -2.588 173.349 176.300 -0.606 0.000 1.425 287 R CA -1.926 53.911 56.100 -0.438 0.000 1.300 287 R CB 0.136 30.330 30.300 -0.176 0.000 1.129 287 R HN 0.447 nan 8.270 nan 0.000 0.577 288 P HA 0.098 nan 4.420 nan 0.000 0.275 288 P C -0.496 176.642 177.300 -0.270 0.000 1.228 288 P CA -0.278 62.429 63.100 -0.654 0.000 0.786 288 P CB 1.082 32.408 31.700 -0.623 0.000 0.927 289 D N 2.505 122.824 120.400 -0.135 0.000 2.441 289 D HA 0.236 4.877 4.640 0.002 0.000 0.221 289 D C 0.134 176.406 176.300 -0.047 0.000 1.156 289 D CA -0.193 53.762 54.000 -0.076 0.000 0.896 289 D CB -0.145 40.630 40.800 -0.041 0.000 1.028 289 D HN 0.223 nan 8.370 nan 0.000 0.509 295 T N -0.777 113.773 114.554 -0.006 0.000 2.907 295 T HA 0.816 5.168 4.350 0.002 0.000 0.292 295 T C -1.277 173.418 174.700 -0.008 0.000 1.043 295 T CA 0.135 62.225 62.100 -0.017 0.000 1.003 295 T CB 1.185 70.045 68.868 -0.014 0.000 1.084 295 T HN 0.830 nan 8.240 nan 0.000 0.483 296 A N 1.238 124.042 122.820 -0.027 0.000 2.606 296 A HA 0.669 4.990 4.320 0.002 0.000 0.293 296 A C 0.447 178.015 177.584 -0.026 0.000 1.082 296 A CA -0.071 51.959 52.037 -0.010 0.000 0.685 296 A CB 1.120 20.114 19.000 -0.009 0.000 1.284 296 A HN 1.053 nan 8.150 nan 0.000 0.408 297 S N -0.687 115.011 115.700 -0.003 0.000 2.559 297 S HA 0.153 4.624 4.470 0.002 0.000 0.226 297 S C 0.081 174.678 174.600 -0.005 0.000 1.000 297 S CA 0.746 58.941 58.200 -0.009 0.000 0.948 297 S CB 0.036 63.237 63.200 0.000 0.000 0.870 297 S HN 0.795 nan 8.310 nan 0.000 0.497 298 D N -0.199 120.207 120.400 0.011 0.000 2.599 298 D HA 0.171 4.812 4.640 0.002 0.000 0.249 298 D C 0.854 177.169 176.300 0.026 0.000 1.313 298 D CA -0.026 53.997 54.000 0.039 0.000 0.815 298 D CB 0.214 41.064 40.800 0.083 0.000 1.077 298 D HN 0.232 nan 8.370 nan 0.000 0.492 299 T N -0.541 113.934 114.554 -0.132 0.000 3.056 299 T HA 0.084 4.436 4.350 0.002 0.000 0.241 299 T C 0.585 175.184 174.700 -0.168 0.000 1.006 299 T CA 0.200 62.122 62.100 -0.297 0.000 1.115 299 T CB 0.112 68.509 68.868 -0.786 0.000 0.939 299 T HN -0.036 nan 8.240 nan 0.000 0.462 300 K N 2.334 122.660 120.400 -0.123 0.000 2.219 300 K HA 0.201 4.522 4.320 0.002 0.000 0.280 300 K C 1.540 178.114 176.600 -0.043 0.000 1.104 300 K CA -0.339 55.904 56.287 -0.073 0.000 0.925 300 K CB -0.173 32.290 32.500 -0.061 0.000 1.261 300 K HN 0.542 nan 8.250 nan 0.000 0.445 301 c N 2.157 120.735 118.600 -0.036 0.000 2.432 301 c HA 0.015 4.586 4.570 0.002 0.000 0.280 301 c C 1.124 175.208 174.090 -0.011 0.000 1.353 301 c CA 0.088 56.404 56.329 -0.022 0.000 1.766 301 c CB -1.407 41.089 42.510 -0.024 0.000 1.924 301 c HN 0.463 nan 8.230 nan 0.000 0.509 305 G N 1.191 110.012 108.800 0.035 0.000 2.848 305 G HA2 0.215 4.176 3.960 0.002 0.000 0.208 305 G HA3 0.215 4.176 3.960 0.002 0.000 0.208 305 G C 0.443 175.388 174.900 0.074 0.000 1.152 305 G CA 0.766 45.895 45.100 0.049 0.000 0.789 305 G HN 0.470 nan 8.290 nan 0.000 0.531 306 L N 1.044 122.311 121.223 0.072 0.000 2.319 306 L HA 0.423 4.764 4.340 0.002 0.000 0.280 306 L C -0.241 176.694 176.870 0.108 0.000 1.099 306 L CA -1.422 53.482 54.840 0.107 0.000 0.828 306 L CB 0.565 42.677 42.059 0.088 0.000 1.150 306 L HN 0.215 nan 8.230 nan 0.000 0.442 307 H N 3.660 122.756 119.070 0.042 0.000 2.864 307 H HA 0.228 4.785 4.556 0.002 0.000 0.281 307 H C -0.901 174.383 175.328 -0.073 0.000 1.093 307 H CA -0.180 55.846 56.048 -0.036 0.000 1.453 307 H CB 0.265 29.977 29.762 -0.085 0.000 1.462 307 H HN 0.631 nan 8.280 nan 0.000 0.480 308 D N 3.778 123.842 120.400 -0.561 0.000 2.468 308 D HA 0.021 4.662 4.640 0.002 0.000 0.218 308 D C 0.216 176.124 176.300 -0.653 0.000 1.155 308 D CA -0.054 53.735 54.000 -0.352 0.000 0.924 308 D CB -0.063 40.626 40.800 -0.184 0.000 1.029 308 D HN 0.764 nan 8.370 nan 0.000 0.515 309 N N 0.948 119.079 118.700 -0.949 0.000 2.309 309 N HA -0.107 4.634 4.740 0.002 0.000 0.182 309 N C 1.400 176.435 175.510 -0.791 0.000 1.018 309 N CA 0.975 53.308 53.050 -1.195 0.000 0.876 309 N CB 0.356 37.476 38.487 -2.279 0.000 0.972 309 N HN 0.287 nan 8.380 nan 0.000 0.434 310 T N 0.384 114.772 114.554 -0.277 0.000 2.777 310 T HA -0.002 4.349 4.350 0.002 0.000 0.266 310 T C 1.293 175.977 174.700 -0.027 0.000 1.040 310 T CA 0.954 63.046 62.100 -0.013 0.000 1.141 310 T CB -0.039 68.927 68.868 0.164 0.000 0.868 310 T HN 0.297 nan 8.240 nan 0.000 0.444 311 N N 0.187 118.837 118.700 -0.083 0.000 2.294 311 N HA 0.285 5.026 4.740 0.002 0.000 0.186 311 N C 0.826 176.284 175.510 -0.087 0.000 1.107 311 N CA 0.322 53.328 53.050 -0.073 0.000 0.884 311 N CB 0.769 39.192 38.487 -0.107 0.000 1.030 311 N HN 0.328 nan 8.380 nan 0.000 0.482 312 A N -0.148 122.584 122.820 -0.146 0.000 2.592 312 A HA 0.183 4.504 4.320 0.002 0.000 0.290 312 A C -0.511 177.002 177.584 -0.118 0.000 0.998 312 A CA -0.217 51.740 52.037 -0.134 0.000 0.983 312 A CB 0.528 19.432 19.000 -0.160 0.000 1.240 312 A HN -0.066 nan 8.150 nan 0.000 0.535 313 D N 0.376 120.723 120.400 -0.089 0.000 2.358 313 D HA 0.141 4.782 4.640 0.002 0.000 0.253 313 D C 1.010 177.362 176.300 0.086 0.000 1.288 313 D CA -0.388 53.611 54.000 -0.001 0.000 0.950 313 D CB 0.880 41.657 40.800 -0.038 0.000 1.197 313 D HN 0.147 nan 8.370 nan 0.000 0.550 314 R N 2.741 123.280 120.500 0.065 0.000 2.091 314 R HA -0.155 4.186 4.340 0.002 0.000 0.238 314 R C 0.369 176.762 176.300 0.154 0.000 1.136 314 R CA 1.476 57.630 56.100 0.090 0.000 0.959 314 R CB 0.009 30.301 30.300 -0.012 0.000 0.856 314 R HN 0.377 nan 8.270 nan 0.000 0.437 315 D N -0.431 120.038 120.400 0.115 0.000 2.144 315 D HA -0.173 4.468 4.640 0.002 0.000 0.199 315 D C 1.672 178.033 176.300 0.102 0.000 0.984 315 D CA 1.128 55.189 54.000 0.101 0.000 0.834 315 D CB -0.566 40.276 40.800 0.070 0.000 0.955 315 D HN 0.323 nan 8.370 nan 0.000 0.465 316 Y N 1.852 122.151 120.300 -0.001 0.000 2.151 316 Y HA -0.249 4.303 4.550 0.004 0.000 0.284 316 Y C 1.777 177.672 175.900 -0.008 0.000 1.166 316 Y CA 1.765 59.841 58.100 -0.039 0.000 1.163 316 Y CB -0.075 38.312 38.460 -0.122 0.000 0.974 316 Y HN -0.131 nan 8.280 nan 0.000 0.511 317 D N -0.555 119.918 120.400 0.120 0.000 2.123 317 D HA -0.198 4.443 4.640 0.002 0.000 0.196 317 D C 2.261 178.501 176.300 -0.100 0.000 0.992 317 D CA 2.325 56.345 54.000 0.033 0.000 0.833 317 D CB -0.522 40.421 40.800 0.237 0.000 0.954 317 D HN 0.599 nan 8.370 nan 0.000 0.455 318 T N -1.099 113.447 114.554 -0.014 0.000 2.915 318 T HA -0.098 4.254 4.350 0.002 0.000 0.269 318 T C 1.865 176.525 174.700 -0.067 0.000 1.071 318 T CA 1.339 63.420 62.100 -0.033 0.000 1.132 318 T CB -0.345 68.559 68.868 0.059 0.000 0.878 318 T HN 0.095 nan 8.240 nan 0.000 0.479 319 V N -2.055 117.782 119.914 -0.128 0.000 3.542 319 V HA 0.469 4.590 4.120 0.002 0.000 0.296 319 V C 0.387 176.356 176.094 -0.208 0.000 1.364 319 V CA -0.535 61.688 62.300 -0.128 0.000 1.118 319 V CB -0.686 31.074 31.823 -0.105 0.000 0.972 319 V HN 0.337 nan 8.190 nan 0.000 0.430 320 N N 1.927 120.442 118.700 -0.308 0.000 2.723 320 N HA 0.292 5.033 4.740 0.002 0.000 0.290 320 N C -2.148 173.233 175.510 -0.214 0.000 1.882 320 N CA -0.768 52.089 53.050 -0.322 0.000 0.851 320 N CB 1.654 39.739 38.487 -0.670 0.000 1.234 320 N HN 0.310 nan 8.380 nan 0.000 0.491 321 P HA -0.194 nan 4.420 nan 0.000 0.219 321 P C 1.219 178.388 177.300 -0.218 0.000 1.146 321 P CA 1.225 64.193 63.100 -0.220 0.000 0.808 321 P CB 0.352 31.921 31.700 -0.218 0.000 0.779 322 E N 0.861 120.963 120.200 -0.163 0.000 2.118 322 E HA -0.243 4.108 4.350 0.002 0.000 0.195 322 E C 1.674 178.158 176.600 -0.193 0.000 0.992 322 E CA 1.140 57.431 56.400 -0.182 0.000 0.804 322 E CB -0.777 28.829 29.700 -0.157 0.000 0.741 322 E HN 0.175 nan 8.360 nan 0.000 0.458 323 E N 1.111 121.231 120.200 -0.133 0.000 2.031 323 E HA -0.125 4.226 4.350 0.002 0.000 0.193 323 E C 2.257 178.788 176.600 -0.115 0.000 0.994 323 E CA 1.718 58.066 56.400 -0.087 0.000 0.800 323 E CB -0.136 29.582 29.700 0.030 0.000 0.752 323 E HN 0.180 nan 8.360 nan 0.000 0.447 324 S N 0.079 115.693 115.700 -0.144 0.000 2.382 324 S HA -0.175 4.296 4.470 0.002 0.000 0.228 324 S C 2.004 176.485 174.600 -0.199 0.000 1.027 324 S CA 0.906 59.002 58.200 -0.173 0.000 0.991 324 S CB -0.336 62.698 63.200 -0.276 0.000 0.823 324 S HN 0.418 nan 8.310 nan 0.000 0.469 325 A N 1.446 124.124 122.820 -0.236 0.000 1.877 325 A HA -0.040 4.281 4.320 0.002 0.000 0.216 325 A C 2.116 179.582 177.584 -0.197 0.000 1.186 325 A CA 1.252 53.151 52.037 -0.230 0.000 0.620 325 A CB -0.739 18.121 19.000 -0.234 0.000 0.822 325 A HN 0.453 nan 8.150 nan 0.000 0.443 326 L N -1.093 119.991 121.223 -0.232 0.000 2.056 326 L HA -0.164 4.177 4.340 0.002 0.000 0.207 326 L C 2.857 179.637 176.870 -0.150 0.000 1.078 326 L CA 1.295 55.990 54.840 -0.241 0.000 0.749 326 L CB -0.426 41.436 42.059 -0.329 0.000 0.901 326 L HN 0.341 nan 8.230 nan 0.000 0.433 327 R N -0.150 120.279 120.500 -0.119 0.000 2.096 327 R HA -0.123 4.218 4.340 0.002 0.000 0.235 327 R C 2.364 178.622 176.300 -0.070 0.000 1.127 327 R CA 1.317 57.373 56.100 -0.074 0.000 0.968 327 R CB -0.460 29.814 30.300 -0.043 0.000 0.861 327 R HN 0.354 nan 8.270 nan 0.000 0.440 328 A N 1.173 123.939 122.820 -0.091 0.000 1.968 328 A HA -0.107 4.215 4.320 0.002 0.000 0.217 328 A C 2.066 179.612 177.584 -0.062 0.000 1.169 328 A CA 0.713 52.700 52.037 -0.082 0.000 0.638 328 A CB -0.307 18.624 19.000 -0.115 0.000 0.812 328 A HN 0.211 nan 8.150 nan 0.000 0.446 329 L N 0.005 121.187 121.223 -0.069 0.000 2.017 329 L HA -0.110 4.231 4.340 0.002 0.000 0.208 329 L C 2.356 179.213 176.870 -0.021 0.000 1.073 329 L CA 1.928 56.747 54.840 -0.036 0.000 0.745 329 L CB -0.629 41.401 42.059 -0.049 0.000 0.894 329 L HN 0.140 nan 8.230 nan 0.000 0.432 330 V N 0.276 120.163 119.914 -0.044 0.000 2.287 330 V HA -0.327 3.794 4.120 0.002 0.000 0.248 330 V C 2.769 178.846 176.094 -0.028 0.000 1.053 330 V CA 1.795 64.071 62.300 -0.040 0.000 1.027 330 V CB -1.338 30.452 31.823 -0.054 0.000 0.646 330 V HN 0.633 nan 8.190 nan 0.000 0.447 331 A N 0.265 123.067 122.820 -0.030 0.000 2.121 331 A HA -0.145 4.176 4.320 0.002 0.000 0.218 331 A C 2.377 179.946 177.584 -0.026 0.000 1.154 331 A CA 1.744 53.764 52.037 -0.028 0.000 0.679 331 A CB -0.526 18.456 19.000 -0.030 0.000 0.795 331 A HN 0.704 nan 8.150 nan 0.000 0.458 332 S N -0.563 115.131 115.700 -0.010 0.000 2.562 332 S HA 0.468 4.940 4.470 0.002 0.000 0.221 332 S C 0.866 175.477 174.600 0.019 0.000 0.975 332 S CA 0.337 58.530 58.200 -0.012 0.000 0.918 332 S CB -0.507 62.713 63.200 0.034 0.000 0.772 332 S HN 0.813 nan 8.310 nan 0.000 0.531 333 A N 2.219 125.060 122.820 0.035 0.000 2.409 333 A HA 0.483 4.804 4.320 0.002 0.000 0.262 333 A C 1.132 178.714 177.584 -0.004 0.000 1.113 333 A CA -0.487 51.575 52.037 0.040 0.000 0.790 333 A CB 0.403 19.391 19.000 -0.020 0.000 1.046 333 A HN 0.643 nan 8.150 nan 0.000 0.496 334 K N 2.161 122.565 120.400 0.006 0.000 2.323 334 K HA 0.215 4.536 4.320 0.002 0.000 0.197 334 K C 1.031 177.625 176.600 -0.010 0.000 1.043 334 K CA 1.016 57.294 56.287 -0.015 0.000 0.997 334 K CB 0.339 32.828 32.500 -0.018 0.000 0.807 334 K HN 0.591 nan 8.250 nan 0.000 0.497 335 G N 0.520 109.311 108.800 -0.016 0.000 2.849 335 G HA2 0.152 4.114 3.960 0.002 0.000 0.202 335 G HA3 0.152 4.114 3.960 0.002 0.000 0.202 335 G C -0.392 174.561 174.900 0.088 0.000 1.138 335 G CA 0.196 45.321 45.100 0.042 0.000 0.692 335 G HN 0.578 nan 8.290 nan 0.000 0.786 336 H N -1.667 117.387 119.070 -0.027 0.000 3.068 336 H HA 0.704 5.261 4.556 0.001 0.000 0.342 336 H C -1.738 173.567 175.328 -0.039 0.000 1.284 336 H CA -1.069 54.950 56.048 -0.048 0.000 1.181 336 H CB 1.174 30.906 29.762 -0.049 0.000 1.898 336 H HN 0.108 nan 8.280 nan 0.000 0.540 337 I N 1.900 122.482 120.570 0.019 0.000 2.466 337 I HA 0.322 4.493 4.170 0.002 0.000 0.289 337 I C -1.023 175.099 176.117 0.008 0.000 1.026 337 I CA -0.645 60.641 61.300 -0.023 0.000 1.078 337 I CB 2.050 40.025 38.000 -0.041 0.000 1.249 337 I HN 0.578 nan 8.210 nan 0.000 0.429 338 E N 6.497 126.704 120.200 0.010 0.000 2.176 338 E HA 0.639 4.990 4.350 0.002 0.000 0.267 338 E C -1.038 175.560 176.600 -0.003 0.000 0.893 338 E CA -0.307 56.087 56.400 -0.011 0.000 0.761 338 E CB 2.420 32.112 29.700 -0.012 0.000 1.133 338 E HN 0.389 nan 8.360 nan 0.000 0.409 339 I N 1.722 122.289 120.570 -0.005 0.000 2.436 339 I HA 0.370 4.541 4.170 0.002 0.000 0.289 339 I C -0.622 175.520 176.117 0.042 0.000 1.010 339 I CA -0.632 60.676 61.300 0.014 0.000 1.098 339 I CB 1.923 39.919 38.000 -0.008 0.000 1.266 339 I HN 0.308 nan 8.210 nan 0.000 0.434 340 S N 6.176 121.910 115.700 0.056 0.000 2.605 340 S HA 0.585 5.056 4.470 0.002 0.000 0.308 340 S C -0.972 173.723 174.600 0.158 0.000 1.113 340 S CA -0.532 57.725 58.200 0.095 0.000 1.049 340 S CB 0.831 64.019 63.200 -0.018 0.000 1.001 340 S HN 0.531 nan 8.310 nan 0.000 0.480 341 Q N 2.370 122.277 119.800 0.178 0.000 2.501 341 Q HA 0.273 4.614 4.340 0.002 0.000 0.288 341 Q C 0.350 176.463 176.000 0.188 0.000 1.051 341 Q CA -0.697 55.208 55.803 0.170 0.000 0.788 341 Q CB 1.507 30.334 28.738 0.148 0.000 1.469 341 Q HN 0.819 nan 8.270 nan 0.000 0.416 342 Q N 0.223 120.146 119.800 0.205 0.000 2.050 342 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 342 Q C -0.552 175.575 176.000 0.211 0.000 0.980 342 Q CA 1.562 57.514 55.803 0.248 0.000 0.840 342 Q CB 0.553 29.495 28.738 0.341 0.000 0.898 342 Q HN 0.476 nan 8.270 nan 0.000 0.424 343 D N -1.635 118.914 120.400 0.247 0.000 2.655 343 D HA 0.192 4.833 4.640 0.002 0.000 0.229 343 D C 0.042 176.502 176.300 0.266 0.000 1.229 343 D CA -0.366 53.739 54.000 0.177 0.000 0.807 343 D CB 1.645 42.411 40.800 -0.057 0.000 1.514 343 D HN 0.088 nan 8.370 nan 0.000 0.444 344 L N 0.485 121.827 121.223 0.198 0.000 2.463 344 L HA 0.114 4.455 4.340 0.002 0.000 0.219 344 L C 0.084 177.132 176.870 0.297 0.000 1.088 344 L CA 0.535 55.514 54.840 0.231 0.000 0.849 344 L CB 0.130 42.288 42.059 0.164 0.000 1.012 344 L HN 0.174 nan 8.230 nan 0.000 0.468 345 N N -0.091 118.724 118.700 0.190 0.000 2.335 345 N HA 0.568 5.309 4.740 0.002 0.000 0.304 345 N C -0.512 174.978 175.510 -0.034 0.000 1.135 345 N CA -0.271 52.862 53.050 0.139 0.000 0.817 345 N CB 1.897 40.444 38.487 0.099 0.000 1.294 345 N HN -0.047 nan 8.380 nan 0.000 0.497 346 A N -0.080 122.717 122.820 -0.039 0.000 2.288 346 A HA 0.691 5.012 4.320 0.002 0.000 0.328 346 A C -0.271 177.217 177.584 -0.161 0.000 1.123 346 A CA -0.503 51.426 52.037 -0.180 0.000 0.861 346 A CB 0.384 19.326 19.000 -0.097 0.000 1.272 346 A HN 0.496 nan 8.150 nan 0.000 0.490 347 T N 0.827 115.257 114.554 -0.207 0.000 2.761 347 T HA 0.361 4.712 4.350 0.002 0.000 0.296 347 T C -0.417 174.182 174.700 -0.167 0.000 0.934 347 T CA 0.187 62.189 62.100 -0.164 0.000 1.091 347 T CB -0.013 68.754 68.868 -0.168 0.000 0.896 347 T HN 0.691 nan 8.240 nan 0.000 0.515 348 c N 7.651 126.180 118.600 -0.119 0.000 2.379 348 c HA 0.712 5.283 4.570 0.002 0.000 0.323 348 c C -1.994 172.049 174.090 -0.078 0.000 1.262 348 c CA -1.936 54.328 56.329 -0.107 0.000 1.581 348 c CB 0.376 42.839 42.510 -0.078 0.000 2.221 348 c HN 0.720 nan 8.230 nan 0.000 0.497 349 P HA 0.368 nan 4.420 nan 0.000 0.275 349 P C -2.378 174.819 177.300 -0.173 0.000 1.266 349 P CA -0.895 62.151 63.100 -0.091 0.000 0.793 349 P CB 0.232 31.913 31.700 -0.031 0.000 1.074 350 P HA 0.142 nan 4.420 nan 0.000 0.261 350 P C 0.133 177.288 177.300 -0.242 0.000 1.268 350 P CA 0.531 63.511 63.100 -0.199 0.000 0.833 350 P CB 0.503 32.016 31.700 -0.311 0.000 1.231 351 L N 2.235 123.239 121.223 -0.365 0.000 2.360 351 L HA 0.456 4.797 4.340 0.002 0.000 0.271 351 L C -2.154 174.584 176.870 -0.219 0.000 1.057 351 L CA -2.317 52.242 54.840 -0.468 0.000 0.803 351 L CB 1.100 42.827 42.059 -0.553 0.000 1.207 351 L HN -0.147 nan 8.230 nan 0.000 0.445 352 P HA 0.130 nan 4.420 nan 0.000 0.272 352 P C 0.331 177.564 177.300 -0.112 0.000 1.230 352 P CA -0.364 62.672 63.100 -0.106 0.000 0.788 352 P CB 1.098 32.743 31.700 -0.092 0.000 0.949 353 R N 1.209 121.652 120.500 -0.095 0.000 2.092 353 R HA -0.087 4.254 4.340 0.002 0.000 0.231 353 R C 0.316 176.685 176.300 0.115 0.000 1.119 353 R CA 1.466 57.569 56.100 0.006 0.000 0.970 353 R CB -0.148 30.201 30.300 0.082 0.000 0.864 353 R HN 0.678 nan 8.270 nan 0.000 0.440 354 Y N -3.591 116.674 120.300 -0.057 0.000 2.638 354 Y HA 0.360 4.907 4.550 -0.005 0.000 0.335 354 Y C -1.648 174.267 175.900 0.024 0.000 1.155 354 Y CA -1.914 56.178 58.100 -0.014 0.000 1.046 354 Y CB 0.697 39.041 38.460 -0.194 0.000 1.303 354 Y HN -0.253 nan 8.280 nan 0.000 0.460 355 D N 2.108 122.673 120.400 0.275 0.000 2.365 355 D HA 0.241 4.882 4.640 0.002 0.000 0.237 355 D C 0.804 177.296 176.300 0.320 0.000 1.190 355 D CA 0.096 54.212 54.000 0.194 0.000 0.867 355 D CB 0.767 41.685 40.800 0.197 0.000 1.050 355 D HN 0.732 nan 8.370 nan 0.000 0.491 356 I N 3.485 124.125 120.570 0.117 0.000 2.179 356 I HA -0.253 3.918 4.170 0.002 0.000 0.242 356 I C 2.464 178.715 176.117 0.223 0.000 1.088 356 I CA 0.715 62.139 61.300 0.206 0.000 1.357 356 I CB -0.081 37.936 38.000 0.028 0.000 1.051 356 I HN 0.299 nan 8.210 nan 0.000 0.409 357 R N 0.357 120.940 120.500 0.138 0.000 2.105 357 R HA -0.194 4.147 4.340 0.002 0.000 0.239 357 R C 2.310 178.682 176.300 0.120 0.000 1.135 357 R CA 1.355 57.522 56.100 0.111 0.000 0.967 357 R CB -0.530 29.818 30.300 0.080 0.000 0.861 357 R HN 0.268 nan 8.270 nan 0.000 0.442 358 L N -0.345 120.967 121.223 0.148 0.000 1.994 358 L HA -0.183 4.158 4.340 0.002 0.000 0.208 358 L C 1.816 178.748 176.870 0.104 0.000 1.071 358 L CA 1.767 56.669 54.840 0.102 0.000 0.745 358 L CB -0.524 41.593 42.059 0.097 0.000 0.892 358 L HN 0.062 nan 8.230 nan 0.000 0.431 359 Y N 0.126 120.476 120.300 0.084 0.000 2.224 359 Y HA -0.220 4.334 4.550 0.007 0.000 0.289 359 Y C 2.424 178.343 175.900 0.032 0.000 1.146 359 Y CA 1.699 59.825 58.100 0.044 0.000 1.182 359 Y CB -0.398 38.079 38.460 0.029 0.000 0.983 359 Y HN 0.311 nan 8.280 nan 0.000 0.524 360 D N -0.633 119.887 120.400 0.199 0.000 2.144 360 D HA -0.142 4.499 4.640 0.002 0.000 0.200 360 D C 2.241 178.576 176.300 0.059 0.000 0.978 360 D CA 1.289 55.356 54.000 0.112 0.000 0.833 360 D CB -0.389 40.469 40.800 0.095 0.000 0.961 360 D HN 0.337 nan 8.370 nan 0.000 0.470 361 A N 0.479 123.325 122.820 0.044 0.000 1.930 361 A HA -0.087 4.234 4.320 0.002 0.000 0.217 361 A C 2.368 179.944 177.584 -0.014 0.000 1.175 361 A CA 0.787 52.829 52.037 0.008 0.000 0.627 361 A CB -0.662 18.336 19.000 -0.003 0.000 0.815 361 A HN 0.196 nan 8.150 nan 0.000 0.443 362 L N -0.824 120.380 121.223 -0.032 0.000 2.093 362 L HA -0.148 4.193 4.340 0.002 0.000 0.208 362 L C 3.089 179.938 176.870 -0.035 0.000 1.085 362 L CA 0.929 55.732 54.840 -0.061 0.000 0.755 362 L CB -0.538 41.441 42.059 -0.133 0.000 0.904 362 L HN 0.423 nan 8.230 nan 0.000 0.435 363 A N 0.227 123.046 122.820 -0.003 0.000 1.883 363 A HA -0.208 4.113 4.320 0.002 0.000 0.217 363 A C 2.543 180.126 177.584 -0.002 0.000 1.186 363 A CA 1.866 53.909 52.037 0.009 0.000 0.624 363 A CB -0.792 18.231 19.000 0.039 0.000 0.822 363 A HN 0.393 nan 8.150 nan 0.000 0.444 364 A N -0.553 122.267 122.820 0.000 0.000 1.933 364 A HA -0.152 4.169 4.320 0.002 0.000 0.218 364 A C 2.114 179.687 177.584 -0.019 0.000 1.175 364 A CA 1.830 53.863 52.037 -0.006 0.000 0.628 364 A CB -0.347 18.651 19.000 -0.003 0.000 0.814 364 A HN 0.368 nan 8.150 nan 0.000 0.444 365 K N -0.573 119.811 120.400 -0.026 0.000 2.026 365 K HA -0.040 4.281 4.320 0.002 0.000 0.208 365 K C 2.031 178.603 176.600 -0.046 0.000 1.048 365 K CA 1.574 57.839 56.287 -0.037 0.000 0.929 365 K CB -0.516 31.959 32.500 -0.042 0.000 0.713 365 K HN 0.591 nan 8.250 nan 0.000 0.439 366 M N 0.208 119.780 119.600 -0.047 0.000 2.175 366 M HA -0.107 4.375 4.480 0.002 0.000 0.264 366 M C 2.252 178.523 176.300 -0.047 0.000 1.063 366 M CA 1.445 56.711 55.300 -0.057 0.000 1.119 366 M CB -0.356 32.216 32.600 -0.047 0.000 1.377 366 M HN 0.093 nan 8.290 nan 0.000 0.415 367 A N 0.159 122.961 122.820 -0.031 0.000 2.070 367 A HA 0.037 4.358 4.320 0.002 0.000 0.220 367 A C 2.010 179.577 177.584 -0.029 0.000 1.159 367 A CA 1.713 53.736 52.037 -0.024 0.000 0.656 367 A CB -0.595 18.397 19.000 -0.014 0.000 0.800 367 A HN 0.504 nan 8.150 nan 0.000 0.453 368 A N -1.832 120.967 122.820 -0.034 0.000 2.379 368 A HA 0.464 4.785 4.320 0.002 0.000 0.236 368 A C 1.544 179.100 177.584 -0.046 0.000 1.272 368 A CA 0.907 52.923 52.037 -0.035 0.000 0.886 368 A CB -0.900 18.082 19.000 -0.031 0.000 0.962 368 A HN 1.794 nan 8.150 nan 0.000 0.504 369 G N -1.127 107.636 108.800 -0.062 0.000 2.148 369 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 369 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 369 G C 0.163 175.001 174.900 -0.104 0.000 0.981 369 G CA 0.227 45.276 45.100 -0.086 0.000 0.670 369 G HN 0.777 nan 8.290 nan 0.000 0.528 370 V N 1.732 121.593 119.914 -0.087 0.000 2.498 370 V HA 0.394 4.515 4.120 0.002 0.000 0.279 370 V C 0.608 176.631 176.094 -0.118 0.000 1.048 370 V CA -0.724 61.528 62.300 -0.079 0.000 0.967 370 V CB 1.520 33.312 31.823 -0.052 0.000 0.988 370 V HN 0.215 nan 8.190 nan 0.000 0.473 371 K N 3.676 123.998 120.400 -0.130 0.000 2.218 371 K HA 0.511 4.832 4.320 0.002 0.000 0.276 371 K C -0.643 175.914 176.600 -0.070 0.000 1.022 371 K CA -0.285 55.882 56.287 -0.200 0.000 0.946 371 K CB 1.681 34.026 32.500 -0.258 0.000 1.000 371 K HN 0.402 nan 8.250 nan 0.000 0.468 372 V N 3.263 123.140 119.914 -0.061 0.000 2.531 372 V HA 0.381 4.502 4.120 0.002 0.000 0.301 372 V C -0.021 176.056 176.094 -0.028 0.000 1.034 372 V CA -0.926 61.351 62.300 -0.038 0.000 0.865 372 V CB 1.830 33.621 31.823 -0.054 0.000 0.995 372 V HN 0.642 nan 8.190 nan 0.000 0.424 373 R N 4.950 125.410 120.500 -0.066 0.000 2.387 373 R HA 0.750 5.091 4.340 0.002 0.000 0.314 373 R C -1.582 174.681 176.300 -0.062 0.000 0.958 373 R CA -0.580 55.441 56.100 -0.133 0.000 0.846 373 R CB 1.339 31.458 30.300 -0.302 0.000 1.147 373 R HN 0.714 nan 8.270 nan 0.000 0.447 374 I N 5.001 125.565 120.570 -0.010 0.000 2.410 374 I HA 0.277 4.448 4.170 0.002 0.000 0.286 374 I C -0.852 175.340 176.117 0.124 0.000 1.009 374 I CA -0.933 60.390 61.300 0.039 0.000 1.111 374 I CB 2.164 40.175 38.000 0.017 0.000 1.262 374 I HN 0.290 nan 8.210 nan 0.000 0.443 375 V N 7.140 127.150 119.914 0.161 0.000 2.384 375 V HA 0.541 4.662 4.120 0.002 0.000 0.287 375 V C 0.070 176.291 176.094 0.210 0.000 1.020 375 V CA -0.647 61.798 62.300 0.242 0.000 0.850 375 V CB 1.769 33.791 31.823 0.330 0.000 0.987 375 V HN 0.522 nan 8.190 nan 0.000 0.436 376 V N 1.709 121.750 119.914 0.210 0.000 3.158 376 V HA 0.739 4.860 4.120 0.002 0.000 0.315 376 V C 0.215 176.446 176.094 0.227 0.000 1.148 376 V CA -0.799 61.618 62.300 0.195 0.000 1.042 376 V CB 1.955 33.873 31.823 0.158 0.000 1.101 376 V HN 0.692 nan 8.190 nan 0.000 0.448 377 S N 0.741 116.569 115.700 0.213 0.000 2.562 377 S HA 0.118 4.589 4.470 0.002 0.000 0.281 377 S C -0.012 174.711 174.600 0.206 0.000 1.333 377 S CA -0.122 58.220 58.200 0.238 0.000 1.052 377 S CB 0.096 63.440 63.200 0.240 0.000 0.884 377 S HN 1.083 nan 8.310 nan 0.000 0.506 378 D N 4.195 124.725 120.400 0.216 0.000 2.487 378 D HA 0.107 4.748 4.640 0.002 0.000 0.243 378 D C -1.593 174.784 176.300 0.128 0.000 1.154 378 D CA -1.559 52.536 54.000 0.159 0.000 0.876 378 D CB 1.104 42.001 40.800 0.162 0.000 1.161 378 D HN 0.234 nan 8.370 nan 0.000 0.478 379 P HA -0.127 nan 4.420 nan 0.000 0.220 379 P C 0.820 178.158 177.300 0.063 0.000 1.144 379 P CA 1.349 64.493 63.100 0.072 0.000 0.800 379 P CB 0.089 31.821 31.700 0.053 0.000 0.772 380 A N -0.400 122.457 122.820 0.062 0.000 2.125 380 A HA -0.188 4.133 4.320 0.002 0.000 0.219 380 A C 1.949 179.567 177.584 0.057 0.000 1.156 380 A CA 1.288 53.351 52.037 0.043 0.000 0.671 380 A CB -1.133 17.883 19.000 0.027 0.000 0.794 380 A HN 0.202 nan 8.150 nan 0.000 0.459 381 N N -0.516 118.243 118.700 0.098 0.000 2.521 381 N HA -0.038 4.703 4.740 0.002 0.000 0.188 381 N C 0.986 176.567 175.510 0.118 0.000 1.146 381 N CA 0.208 53.339 53.050 0.135 0.000 0.893 381 N CB -0.014 38.601 38.487 0.213 0.000 0.975 381 N HN 0.583 nan 8.380 nan 0.000 0.451 390 Y N 2.044 122.400 120.300 0.092 0.000 2.537 390 Y HA 0.642 5.193 4.550 0.002 0.000 0.303 390 Y C 1.033 176.988 175.900 0.092 0.000 1.176 390 Y CA 0.650 58.819 58.100 0.115 0.000 1.273 390 Y CB 0.645 39.179 38.460 0.124 0.000 1.110 390 Y HN 0.169 nan 8.280 nan 0.000 0.518 391 S N -0.306 115.469 115.700 0.125 0.000 2.547 391 S HA 0.348 4.819 4.470 0.002 0.000 0.270 391 S C -0.492 174.095 174.600 -0.021 0.000 1.150 391 S CA -0.622 57.618 58.200 0.066 0.000 0.850 391 S CB 1.401 64.656 63.200 0.093 0.000 1.118 391 S HN 0.316 nan 8.310 nan 0.000 0.461 392 Q N 1.970 121.731 119.800 -0.066 0.000 2.112 392 Q HA 0.391 4.732 4.340 0.002 0.000 0.222 392 Q C -0.162 175.802 176.000 -0.060 0.000 0.798 392 Q CA -0.036 55.703 55.803 -0.107 0.000 1.060 392 Q CB 0.561 29.159 28.738 -0.233 0.000 1.184 392 Q HN 0.741 nan 8.270 nan 0.000 0.475 393 I N -4.317 116.243 120.570 -0.017 0.000 3.042 393 I HA 0.454 4.625 4.170 0.002 0.000 0.310 393 I C 0.244 176.369 176.117 0.013 0.000 1.117 393 I CA -1.084 60.217 61.300 0.002 0.000 1.003 393 I CB 1.973 39.987 38.000 0.022 0.000 1.228 393 I HN -0.254 nan 8.210 nan 0.000 0.443 394 K N 0.835 121.243 120.400 0.013 0.000 2.284 394 K HA 0.225 4.547 4.320 0.002 0.000 0.198 394 K C 0.489 177.103 176.600 0.023 0.000 1.048 394 K CA 0.553 56.849 56.287 0.016 0.000 0.987 394 K CB 0.419 32.924 32.500 0.009 0.000 0.800 394 K HN 0.672 nan 8.250 nan 0.000 0.486 395 S N -0.453 115.263 115.700 0.027 0.000 2.537 395 S HA 0.278 4.749 4.470 0.002 0.000 0.270 395 S C 0.426 175.050 174.600 0.040 0.000 1.142 395 S CA -0.746 57.473 58.200 0.031 0.000 0.870 395 S CB 1.037 64.251 63.200 0.023 0.000 1.112 395 S HN 0.103 nan 8.310 nan 0.000 0.466 396 L N 2.979 124.231 121.223 0.049 0.000 2.261 396 L HA -0.072 4.269 4.340 0.002 0.000 0.216 396 L C 2.667 179.568 176.870 0.051 0.000 1.114 396 L CA 1.574 56.450 54.840 0.060 0.000 0.777 396 L CB -0.593 41.507 42.059 0.068 0.000 0.910 396 L HN 0.887 nan 8.230 nan 0.000 0.440 397 S N -0.707 115.016 115.700 0.037 0.000 2.440 397 S HA -0.223 4.248 4.470 0.002 0.000 0.238 397 S C 1.594 176.205 174.600 0.018 0.000 1.010 397 S CA 1.164 59.380 58.200 0.027 0.000 0.972 397 S CB -0.352 62.859 63.200 0.019 0.000 0.774 397 S HN 0.532 nan 8.310 nan 0.000 0.501 398 E N 0.662 120.874 120.200 0.019 0.000 2.268 398 E HA 0.050 4.401 4.350 0.002 0.000 0.195 398 E C 1.704 178.306 176.600 0.004 0.000 0.995 398 E CA 1.033 57.434 56.400 0.002 0.000 0.836 398 E CB -0.222 29.483 29.700 0.009 0.000 0.763 398 E HN 0.648 nan 8.360 nan 0.000 0.491 399 I N 0.266 120.872 120.570 0.061 0.000 2.556 399 I HA -0.173 3.998 4.170 0.002 0.000 0.251 399 I C 2.525 178.719 176.117 0.127 0.000 1.105 399 I CA 0.729 62.116 61.300 0.145 0.000 1.436 399 I CB -0.084 37.999 38.000 0.139 0.000 1.139 399 I HN 0.072 nan 8.210 nan 0.000 0.438 400 S N 0.250 115.993 115.700 0.073 0.000 2.383 400 S HA -0.172 4.299 4.470 0.002 0.000 0.227 400 S C 1.598 176.218 174.600 0.033 0.000 1.026 400 S CA 1.192 59.426 58.200 0.058 0.000 0.981 400 S CB -0.454 62.776 63.200 0.050 0.000 0.818 400 S HN 0.311 nan 8.310 nan 0.000 0.472 401 D N 1.846 122.250 120.400 0.007 0.000 2.144 401 D HA -0.039 4.602 4.640 0.002 0.000 0.199 401 D C 2.039 178.306 176.300 -0.055 0.000 0.984 401 D CA 1.729 55.718 54.000 -0.019 0.000 0.834 401 D CB -0.792 39.991 40.800 -0.028 0.000 0.955 401 D HN 0.491 nan 8.370 nan 0.000 0.465 402 T N 0.969 115.453 114.554 -0.118 0.000 2.737 402 T HA -0.028 4.323 4.350 0.002 0.000 0.265 402 T C 2.280 176.924 174.700 -0.093 0.000 1.038 402 T CA 0.428 62.348 62.100 -0.301 0.000 1.144 402 T CB -0.263 68.128 68.868 -0.795 0.000 0.866 402 T HN 0.098 nan 8.240 nan 0.000 0.434 403 L N 0.587 121.883 121.223 0.121 0.000 2.042 403 L HA -0.111 4.230 4.340 0.002 0.000 0.210 403 L C 2.931 179.837 176.870 0.061 0.000 1.076 403 L CA 1.405 56.338 54.840 0.155 0.000 0.749 403 L CB -0.487 41.635 42.059 0.106 0.000 0.893 403 L HN 0.157 nan 8.230 nan 0.000 0.432 404 R N 0.227 120.746 120.500 0.032 0.000 2.073 404 R HA -0.171 4.170 4.340 0.002 0.000 0.234 404 R C 2.106 178.413 176.300 0.011 0.000 1.134 404 R CA 1.785 57.897 56.100 0.019 0.000 0.952 404 R CB -0.149 30.159 30.300 0.013 0.000 0.850 404 R HN 0.411 nan 8.270 nan 0.000 0.433 405 N N 0.417 119.115 118.700 -0.004 0.000 2.166 405 N HA -0.134 4.607 4.740 0.002 0.000 0.186 405 N C 1.699 177.217 175.510 0.014 0.000 1.019 405 N CA 1.022 54.071 53.050 -0.002 0.000 0.856 405 N CB -0.236 38.240 38.487 -0.019 0.000 0.993 405 N HN 0.158 nan 8.380 nan 0.000 0.426 406 R N 0.844 121.358 120.500 0.023 0.000 2.090 406 R HA 0.098 4.439 4.340 0.002 0.000 0.228 406 R C 2.328 178.653 176.300 0.042 0.000 1.110 406 R CA 0.290 56.420 56.100 0.050 0.000 0.973 406 R CB -1.109 29.247 30.300 0.093 0.000 0.869 406 R HN 0.304 nan 8.270 nan 0.000 0.440 407 L N 0.472 121.716 121.223 0.035 0.000 2.083 407 L HA -0.133 4.208 4.340 0.002 0.000 0.209 407 L C 2.421 179.301 176.870 0.017 0.000 1.083 407 L CA 1.297 56.151 54.840 0.023 0.000 0.752 407 L CB -0.531 41.539 42.059 0.018 0.000 0.899 407 L HN 0.150 nan 8.230 nan 0.000 0.433 408 A N 0.037 122.866 122.820 0.016 0.000 1.978 408 A HA -0.255 4.066 4.320 0.002 0.000 0.220 408 A C 1.946 179.538 177.584 0.013 0.000 1.170 408 A CA 2.088 54.132 52.037 0.012 0.000 0.636 408 A CB -0.825 18.181 19.000 0.011 0.000 0.810 408 A HN 0.575 nan 8.150 nan 0.000 0.448 409 N N -0.360 118.350 118.700 0.017 0.000 2.289 409 N HA -0.090 4.651 4.740 0.002 0.000 0.184 409 N C 1.482 176.999 175.510 0.012 0.000 1.016 409 N CA 1.533 54.593 53.050 0.016 0.000 0.872 409 N CB -0.222 38.279 38.487 0.022 0.000 0.973 409 N HN 0.806 nan 8.380 nan 0.000 0.433 410 I N -3.331 117.246 120.570 0.012 0.000 4.227 410 I HA 0.209 4.380 4.170 0.002 0.000 0.334 410 I C 1.094 177.214 176.117 0.004 0.000 1.341 410 I CA 0.067 61.372 61.300 0.008 0.000 1.123 410 I CB 0.437 38.443 38.000 0.009 0.000 1.097 410 I HN -0.098 nan 8.210 nan 0.000 0.399 411 T N -2.905 111.652 114.554 0.005 0.000 3.044 411 T HA 0.466 4.817 4.350 0.002 0.000 0.260 411 T C 1.466 176.168 174.700 0.003 0.000 1.019 411 T CA 0.389 62.491 62.100 0.002 0.000 0.921 411 T CB 0.519 69.389 68.868 0.002 0.000 1.053 411 T HN 0.637 nan 8.240 nan 0.000 0.533 412 G N 0.008 108.810 108.800 0.004 0.000 2.157 412 G HA2 0.283 4.245 3.960 0.002 0.000 0.248 412 G HA3 0.283 4.245 3.960 0.002 0.000 0.248 412 G C 0.542 175.444 174.900 0.004 0.000 0.979 412 G CA -0.254 44.848 45.100 0.003 0.000 0.650 412 G HN 1.739 nan 8.290 nan 0.000 0.529 413 G N -2.378 106.425 108.800 0.005 0.000 2.356 413 G HA2 0.478 4.439 3.960 0.002 0.000 0.300 413 G HA3 0.478 4.439 3.960 0.002 0.000 0.300 413 G C 0.157 175.060 174.900 0.006 0.000 1.331 413 G CA 0.589 45.692 45.100 0.005 0.000 0.905 413 G HN 0.291 nan 8.290 nan 0.000 0.587 414 Q N -0.556 119.248 119.800 0.006 0.000 2.123 414 Q HA -0.091 4.250 4.340 0.002 0.000 0.199 414 Q C 2.486 178.490 176.000 0.007 0.000 0.966 414 Q CA 1.844 57.651 55.803 0.007 0.000 0.845 414 Q CB -0.104 28.638 28.738 0.006 0.000 0.907 414 Q HN 0.721 nan 8.270 nan 0.000 0.439 415 Q N 0.255 120.059 119.800 0.007 0.000 2.084 415 Q HA -0.048 4.293 4.340 0.002 0.000 0.202 415 Q C 0.619 176.623 176.000 0.007 0.000 0.978 415 Q CA 0.849 56.657 55.803 0.007 0.000 0.844 415 Q CB 0.057 28.799 28.738 0.006 0.000 0.898 415 Q HN 0.245 nan 8.270 nan 0.000 0.426 419 K N 0.400 120.808 120.400 0.012 0.000 2.057 419 K HA -0.108 4.213 4.320 0.002 0.000 0.207 419 K C 1.823 178.433 176.600 0.018 0.000 1.049 419 K CA 2.138 58.435 56.287 0.016 0.000 0.931 419 K CB -0.214 32.295 32.500 0.015 0.000 0.714 419 K HN 0.455 nan 8.250 nan 0.000 0.440 420 T N 0.761 115.324 114.554 0.014 0.000 2.708 420 T HA -0.131 4.220 4.350 0.002 0.000 0.266 420 T C 1.845 176.551 174.700 0.010 0.000 1.037 420 T CA 1.354 63.462 62.100 0.014 0.000 1.146 420 T CB -0.309 68.565 68.868 0.010 0.000 0.865 420 T HN 0.421 nan 8.240 nan 0.000 0.435 421 A N 1.285 124.107 122.820 0.004 0.000 1.902 421 A HA -0.080 4.241 4.320 0.002 0.000 0.217 421 A C 2.315 179.896 177.584 -0.005 0.000 1.181 421 A CA 1.882 53.915 52.037 -0.007 0.000 0.623 421 A CB -0.715 18.280 19.000 -0.008 0.000 0.818 421 A HN 0.523 nan 8.150 nan 0.000 0.443 422 M N -0.897 118.708 119.600 0.009 0.000 2.077 422 M HA -0.176 4.305 4.480 0.002 0.000 0.261 422 M C 2.107 178.430 176.300 0.038 0.000 1.070 422 M CA 2.078 57.389 55.300 0.018 0.000 1.125 422 M CB -0.322 32.293 32.600 0.026 0.000 1.339 422 M HN 0.451 nan 8.290 nan 0.000 0.409 423 c N 0.214 118.841 118.600 0.045 0.000 2.432 423 c HA -0.019 4.552 4.570 0.002 0.000 0.282 423 c C 2.639 176.786 174.090 0.096 0.000 1.388 423 c CA 1.091 57.462 56.329 0.070 0.000 1.777 423 c CB -1.102 41.442 42.510 0.056 0.000 1.882 423 c HN 0.605 nan 8.230 nan 0.000 0.520 424 S N 0.772 116.504 115.700 0.054 0.000 2.527 424 S HA 0.006 4.477 4.470 0.002 0.000 0.222 424 S C 1.196 175.762 174.600 -0.057 0.000 0.985 424 S CA 0.733 58.956 58.200 0.038 0.000 0.921 424 S CB -0.177 63.021 63.200 -0.003 0.000 0.772 424 S HN 0.692 nan 8.310 nan 0.000 0.529 425 N N 0.207 118.861 118.700 -0.076 0.000 2.116 425 N HA 0.223 4.964 4.740 0.002 0.000 0.230 425 N C -0.933 174.502 175.510 -0.124 0.000 1.326 425 N CA -0.030 52.855 53.050 -0.274 0.000 0.867 425 N CB 1.042 39.410 38.487 -0.197 0.000 1.174 425 N HN 0.230 nan 8.380 nan 0.000 0.506 426 L N 1.483 122.780 121.223 0.124 0.000 2.346 426 L HA 0.439 4.780 4.340 0.002 0.000 0.274 426 L C -0.876 176.151 176.870 0.261 0.000 1.007 426 L CA -0.279 54.653 54.840 0.153 0.000 0.818 426 L CB 1.814 43.922 42.059 0.081 0.000 1.284 426 L HN -0.101 nan 8.230 nan 0.000 0.424 427 Q N 4.321 124.203 119.800 0.136 0.000 2.325 427 Q HA 0.635 4.976 4.340 0.002 0.000 0.270 427 Q C -1.704 174.351 176.000 0.092 0.000 1.020 427 Q CA -0.667 55.167 55.803 0.052 0.000 0.785 427 Q CB 2.610 31.148 28.738 -0.334 0.000 1.259 427 Q HN 0.558 nan 8.270 nan 0.000 0.452 428 L N 2.351 123.692 121.223 0.196 0.000 2.439 428 L HA 0.889 5.231 4.340 0.002 0.000 0.270 428 L C -1.807 175.200 176.870 0.228 0.000 0.972 428 L CA -0.135 54.811 54.840 0.177 0.000 0.836 428 L CB 1.769 43.898 42.059 0.117 0.000 1.255 428 L HN 0.724 nan 8.230 nan 0.000 0.404 429 A N 2.022 124.990 122.820 0.248 0.000 2.599 429 A HA 0.834 5.155 4.320 0.002 0.000 0.290 429 A C -0.672 177.025 177.584 0.189 0.000 1.101 429 A CA -0.040 52.120 52.037 0.205 0.000 0.674 429 A CB 1.413 20.552 19.000 0.232 0.000 1.277 429 A HN 0.768 nan 8.150 nan 0.000 0.419 430 T N -1.658 112.979 114.554 0.139 0.000 2.943 430 T HA 0.631 4.982 4.350 0.002 0.000 0.284 430 T C -0.270 174.538 174.700 0.180 0.000 1.015 430 T CA -0.408 61.794 62.100 0.170 0.000 1.042 430 T CB 0.846 69.795 68.868 0.135 0.000 1.055 430 T HN 1.109 nan 8.240 nan 0.000 0.500 431 F N 1.981 121.974 119.950 0.072 0.000 2.443 431 F HA 0.560 5.087 4.527 0.001 0.000 0.353 431 F C 0.414 176.112 175.800 -0.171 0.000 1.101 431 F CA -0.736 57.277 58.000 0.021 0.000 1.226 431 F CB 0.449 39.502 39.000 0.088 0.000 1.140 431 F HN 0.605 nan 8.300 nan 0.000 0.557 432 R N 2.675 122.467 120.500 -1.180 0.000 2.771 432 R HA 0.384 4.725 4.340 0.002 0.000 0.274 432 R C -0.107 175.112 176.300 -1.802 0.000 0.987 432 R CA -0.268 54.734 56.100 -1.830 0.000 0.908 432 R CB 1.891 31.656 30.300 -0.892 0.000 1.213 432 R HN 0.649 nan 8.270 nan 0.000 0.468 433 S N -1.388 113.175 115.700 -1.895 0.000 2.603 433 S HA 0.127 4.598 4.470 0.002 0.000 0.232 433 S C 0.325 174.432 174.600 -0.822 0.000 1.016 433 S CA -0.160 57.555 58.200 -0.808 0.000 0.976 433 S CB 0.284 63.025 63.200 -0.765 0.000 0.921 433 S HN 0.588 nan 8.310 nan 0.000 0.516 434 S N 0.238 115.352 115.700 -0.977 0.000 2.705 434 S HA 0.650 5.121 4.470 0.002 0.000 0.280 434 S C -2.898 171.367 174.600 -0.559 0.000 1.174 434 S CA -1.165 56.437 58.200 -0.996 0.000 0.823 434 S CB 0.850 63.791 63.200 -0.431 0.000 1.162 434 S HN -0.066 nan 8.310 nan 0.000 0.487 435 P HA 0.042 nan 4.420 nan 0.000 0.225 435 P C 0.053 177.334 177.300 -0.032 0.000 1.148 435 P CA 0.735 63.830 63.100 -0.008 0.000 0.779 435 P CB -0.194 31.527 31.700 0.035 0.000 0.780 436 N N -0.004 118.669 118.700 -0.045 0.000 2.530 436 N HA 0.056 4.797 4.740 0.002 0.000 0.273 436 N C 1.586 177.112 175.510 0.028 0.000 1.173 436 N CA 0.424 53.464 53.050 -0.017 0.000 0.967 436 N CB 0.682 39.150 38.487 -0.032 0.000 1.109 436 N HN -0.095 nan 8.380 nan 0.000 0.453 437 G N 2.357 111.158 108.800 0.002 0.000 2.471 437 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 437 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 437 G C 0.338 175.244 174.900 0.010 0.000 1.125 437 G CA 0.937 46.051 45.100 0.024 0.000 0.775 437 G HN 0.550 nan 8.290 nan 0.000 0.548 438 K N -1.994 118.302 120.400 -0.174 0.000 2.469 438 K HA 0.319 4.640 4.320 0.002 0.000 0.268 438 K C -1.166 175.004 176.600 -0.717 0.000 1.027 438 K CA -1.186 54.796 56.287 -0.509 0.000 0.893 438 K CB 1.383 33.748 32.500 -0.225 0.000 1.460 438 K HN 0.131 nan 8.250 nan 0.000 0.449 439 W N 0.238 121.076 121.300 -0.770 0.000 2.160 439 W HA 0.020 4.681 4.660 0.002 0.000 0.352 439 W C 1.482 177.886 176.519 -0.193 0.000 1.288 439 W CA 0.135 57.223 57.345 -0.429 0.000 1.279 439 W CB 0.294 29.597 29.460 -0.262 0.000 1.181 439 W HN 0.815 nan 8.180 nan 0.000 0.593 440 A N 1.233 124.177 122.820 0.206 0.000 2.019 440 A HA -0.245 4.076 4.320 0.002 0.000 0.219 440 A C 1.624 179.264 177.584 0.093 0.000 1.164 440 A CA 1.883 53.982 52.037 0.104 0.000 0.644 440 A CB -0.797 18.261 19.000 0.096 0.000 0.805 440 A HN 0.724 nan 8.150 nan 0.000 0.449 441 D N -1.957 118.524 120.400 0.135 0.000 2.363 441 D HA 0.231 4.872 4.640 0.002 0.000 0.226 441 D C 1.191 177.585 176.300 0.156 0.000 1.020 441 D CA 1.047 55.129 54.000 0.138 0.000 0.892 441 D CB -0.596 40.293 40.800 0.148 0.000 0.900 441 D HN 0.769 nan 8.370 nan 0.000 0.531 442 G N -0.576 108.280 108.800 0.094 0.000 2.195 442 G HA2 -0.250 3.711 3.960 0.002 0.000 0.246 442 G HA3 -0.250 3.711 3.960 0.002 0.000 0.246 442 G C 0.118 174.966 174.900 -0.088 0.000 0.984 442 G CA 0.062 45.155 45.100 -0.011 0.000 0.633 442 G HN 0.572 nan 8.290 nan 0.000 0.525 443 H N 1.651 120.662 119.070 -0.098 0.000 2.511 443 H HA 0.321 4.878 4.556 0.002 0.000 0.346 443 H C -2.169 173.111 175.328 -0.080 0.000 1.128 443 H CA -1.133 54.805 56.048 -0.184 0.000 1.342 443 H CB 1.420 30.834 29.762 -0.579 0.000 1.470 443 H HN 0.153 nan 8.280 nan 0.000 0.546 444 P HA -0.016 nan 4.420 nan 0.000 0.272 444 P C -0.656 176.694 177.300 0.085 0.000 1.223 444 P CA 0.076 63.169 63.100 -0.011 0.000 0.784 444 P CB 0.300 32.030 31.700 0.049 0.000 0.923 445 Y N 0.191 120.507 120.300 0.026 0.000 2.465 445 Y HA 0.351 4.901 4.550 0.001 0.000 0.331 445 Y C 1.136 177.171 175.900 0.224 0.000 1.102 445 Y CA -0.164 57.983 58.100 0.080 0.000 1.358 445 Y CB 0.000 38.365 38.460 -0.159 0.000 1.213 445 Y HN 0.304 nan 8.280 nan 0.000 0.525 446 A N 4.315 127.357 122.820 0.370 0.000 2.292 446 A HA 0.523 4.844 4.320 0.002 0.000 0.319 446 A C -0.586 177.040 177.584 0.071 0.000 1.206 446 A CA -0.716 51.399 52.037 0.129 0.000 0.835 446 A CB 0.991 19.846 19.000 -0.242 0.000 1.164 446 A HN 0.789 nan 8.150 nan 0.000 0.505 447 Q N 0.808 120.644 119.800 0.061 0.000 2.342 447 Q HA 0.438 4.779 4.340 0.002 0.000 0.267 447 Q C -0.570 175.457 176.000 0.046 0.000 1.038 447 Q CA -0.546 55.172 55.803 -0.142 0.000 0.832 447 Q CB 1.126 29.740 28.738 -0.207 0.000 1.323 447 Q HN 0.948 nan 8.270 nan 0.000 0.448 448 H N 2.300 121.236 119.070 -0.224 0.000 3.480 448 H HA 0.145 4.702 4.556 0.001 0.000 0.257 448 H C -0.723 174.609 175.328 0.006 0.000 1.196 448 H CA -0.176 55.887 56.048 0.025 0.000 1.100 448 H CB 0.510 30.358 29.762 0.144 0.000 1.683 448 H HN 0.819 nan 8.280 nan 0.000 0.702 449 H N 1.399 120.511 119.070 0.069 0.000 2.998 449 H HA 0.032 4.589 4.556 0.001 0.000 0.353 449 H C -0.067 175.262 175.328 0.002 0.000 1.099 449 H CA 0.630 56.698 56.048 0.033 0.000 1.393 449 H CB 0.684 30.464 29.762 0.031 0.000 1.343 449 H HN 0.062 nan 8.280 nan 0.000 0.609 450 K N 2.045 122.547 120.400 0.170 0.000 2.679 450 K HA 0.302 4.623 4.320 0.002 0.000 0.188 450 K C -1.538 175.224 176.600 0.270 0.000 1.055 450 K CA -0.333 56.050 56.287 0.161 0.000 1.006 450 K CB 0.865 33.443 32.500 0.130 0.000 1.317 450 K HN 0.250 nan 8.250 nan 0.000 0.584 451 L N 1.171 122.523 121.223 0.215 0.000 2.385 451 L HA 0.668 5.009 4.340 0.002 0.000 0.273 451 L C -1.442 175.524 176.870 0.159 0.000 0.990 451 L CA -0.820 54.140 54.840 0.201 0.000 0.821 451 L CB 1.937 44.044 42.059 0.080 0.000 1.279 451 L HN 0.193 nan 8.230 nan 0.000 0.412 452 V N 3.547 123.584 119.914 0.205 0.000 2.623 452 V HA 0.687 4.808 4.120 0.002 0.000 0.304 452 V C -0.502 175.683 176.094 0.151 0.000 1.054 452 V CA -0.452 61.921 62.300 0.121 0.000 0.882 452 V CB 1.725 33.587 31.823 0.065 0.000 1.002 452 V HN 0.828 nan 8.190 nan 0.000 0.424 453 S N 3.370 119.124 115.700 0.090 0.000 2.521 453 S HA 0.870 5.341 4.470 0.002 0.000 0.295 453 S C -0.885 173.712 174.600 -0.006 0.000 1.098 453 S CA -0.486 57.772 58.200 0.096 0.000 0.999 453 S CB 1.726 64.972 63.200 0.075 0.000 1.034 453 S HN 1.257 nan 8.310 nan 0.000 0.483 454 V N 1.329 121.196 119.914 -0.079 0.000 2.656 454 V HA 0.669 4.790 4.120 0.002 0.000 0.307 454 V C -0.561 175.324 176.094 -0.348 0.000 1.051 454 V CA -0.672 61.500 62.300 -0.213 0.000 0.893 454 V CB 1.475 33.206 31.823 -0.154 0.000 0.999 454 V HN 0.859 nan 8.190 nan 0.000 0.426 455 D N 2.065 122.099 120.400 -0.610 0.000 3.012 455 D HA -0.195 4.446 4.640 0.002 0.000 0.222 455 D C 0.810 176.977 176.300 -0.223 0.000 1.167 455 D CA 1.442 55.125 54.000 -0.528 0.000 0.854 455 D CB -1.592 39.118 40.800 -0.151 0.000 1.107 455 D HN 1.318 nan 8.370 nan 0.000 0.421 456 S N -1.931 113.706 115.700 -0.106 0.000 3.486 456 S HA -0.273 4.198 4.470 0.002 0.000 0.371 456 S C 1.143 175.760 174.600 0.028 0.000 1.001 456 S CA 1.298 59.540 58.200 0.071 0.000 1.164 456 S CB -1.019 62.280 63.200 0.165 0.000 0.911 456 S HN 0.682 nan 8.310 nan 0.000 0.472 457 S N -1.220 114.455 115.700 -0.043 0.000 3.624 457 S HA 0.312 4.783 4.470 0.002 0.000 0.244 457 S C 0.193 174.742 174.600 -0.085 0.000 1.115 457 S CA 0.751 58.902 58.200 -0.083 0.000 0.820 457 S CB 1.007 64.078 63.200 -0.216 0.000 0.964 457 S HN 0.431 nan 8.310 nan 0.000 0.508 458 T N 2.855 117.284 114.554 -0.208 0.000 2.881 458 T HA 0.684 5.035 4.350 0.002 0.000 0.290 458 T C -1.415 173.260 174.700 -0.042 0.000 1.000 458 T CA -0.456 61.507 62.100 -0.229 0.000 0.978 458 T CB 1.223 69.851 68.868 -0.400 0.000 0.997 458 T HN 0.435 nan 8.240 nan 0.000 0.443 459 F N 0.683 120.595 119.950 -0.064 0.000 2.613 459 F HA 0.769 5.297 4.527 0.001 0.000 0.310 459 F C -1.465 174.372 175.800 0.061 0.000 1.085 459 F CA -1.780 56.224 58.000 0.006 0.000 0.945 459 F CB 1.217 40.236 39.000 0.031 0.000 1.298 459 F HN 0.547 nan 8.300 nan 0.000 0.455 460 Y N 3.397 123.782 120.300 0.142 0.000 2.331 460 Y HA 0.783 5.334 4.550 0.003 0.000 0.338 460 Y C -1.336 174.679 175.900 0.191 0.000 0.992 460 Y CA -1.124 57.020 58.100 0.072 0.000 1.121 460 Y CB 1.141 39.594 38.460 -0.010 0.000 1.184 460 Y HN 0.674 nan 8.280 nan 0.000 0.469 461 I N 6.332 126.679 120.570 -0.371 0.000 2.498 461 I HA 0.738 4.909 4.170 0.002 0.000 0.290 461 I C 0.071 175.756 176.117 -0.720 0.000 1.032 461 I CA -0.473 60.658 61.300 -0.281 0.000 1.073 461 I CB 1.943 40.015 38.000 0.121 0.000 1.251 461 I HN 0.857 nan 8.210 nan 0.000 0.426 462 G N 2.471 110.967 108.800 -0.507 0.000 2.435 462 G HA2 0.214 4.175 3.960 0.002 0.000 0.296 462 G HA3 0.214 4.175 3.960 0.002 0.000 0.296 462 G C -0.087 174.817 174.900 0.007 0.000 1.240 462 G CA 0.284 45.180 45.100 -0.339 0.000 0.872 462 G HN 0.506 nan 8.290 nan 0.000 0.480 463 S N -1.255 114.488 115.700 0.072 0.000 2.524 463 S HA 0.245 4.716 4.470 0.002 0.000 0.215 463 S C 0.748 175.375 174.600 0.044 0.000 0.986 463 S CA 0.526 58.766 58.200 0.066 0.000 0.911 463 S CB 0.251 63.499 63.200 0.080 0.000 0.805 463 S HN 0.466 nan 8.310 nan 0.000 0.501 464 K N 4.030 124.488 120.400 0.097 0.000 2.310 464 K HA 0.253 4.574 4.320 0.002 0.000 0.290 464 K C -0.541 175.963 176.600 -0.159 0.000 1.077 464 K CA -0.322 55.924 56.287 -0.068 0.000 0.922 464 K CB -0.246 32.179 32.500 -0.124 0.000 1.057 464 K HN 0.209 nan 8.250 nan 0.000 0.479 465 N N 4.463 122.985 118.700 -0.296 0.000 2.479 465 N HA 0.007 4.748 4.740 0.002 0.000 0.257 465 N C 0.727 176.017 175.510 -0.366 0.000 1.232 465 N CA 0.024 52.818 53.050 -0.428 0.000 0.920 465 N CB 0.718 38.585 38.487 -1.033 0.000 1.105 465 N HN 0.542 nan 8.380 nan 0.000 0.444 466 L N 0.954 122.049 121.223 -0.213 0.000 2.395 466 L HA -0.034 4.307 4.340 0.002 0.000 0.218 466 L C 0.539 177.405 176.870 -0.006 0.000 1.130 466 L CA 0.277 55.056 54.840 -0.103 0.000 0.826 466 L CB -0.383 41.652 42.059 -0.040 0.000 0.941 466 L HN 0.575 nan 8.230 nan 0.000 0.451 467 Y N -0.714 119.587 120.300 0.002 0.000 2.336 467 Y HA 0.408 4.960 4.550 0.003 0.000 0.331 467 Y C -2.403 173.466 175.900 -0.052 0.000 1.211 467 Y CA -4.157 53.947 58.100 0.007 0.000 1.346 467 Y CB -1.102 37.356 38.460 -0.004 0.000 1.271 467 Y HN -0.182 nan 8.280 nan 0.000 0.538 468 P HA 0.099 nan 4.420 nan 0.000 0.262 468 P C -1.046 176.126 177.300 -0.214 0.000 1.182 468 P CA 0.624 63.697 63.100 -0.045 0.000 0.761 468 P CB 0.591 32.246 31.700 -0.076 0.000 0.795 469 S N 1.693 117.194 115.700 -0.333 0.000 2.560 469 S HA 0.421 4.892 4.470 0.002 0.000 0.283 469 S C -1.485 173.031 174.600 -0.139 0.000 1.141 469 S CA -0.836 57.113 58.200 -0.419 0.000 0.902 469 S CB 0.727 63.694 63.200 -0.389 0.000 1.104 469 S HN 0.293 nan 8.310 nan 0.000 0.454 470 W N 2.951 124.182 121.300 -0.115 0.000 1.788 470 W HA 0.520 5.180 4.660 0.000 0.000 0.318 470 W C -0.759 175.733 176.519 -0.044 0.000 0.785 470 W CA -1.133 56.218 57.345 0.010 0.000 2.625 470 W CB -0.582 28.866 29.460 -0.021 0.000 2.210 470 W HN 0.494 nan 8.180 nan 0.000 0.591 471 L N 0.539 121.789 121.223 0.045 0.000 2.304 471 L HA 0.494 4.835 4.340 0.002 0.000 0.268 471 L C 0.263 177.151 176.870 0.029 0.000 1.010 471 L CA -1.402 53.389 54.840 -0.082 0.000 0.813 471 L CB 0.957 42.792 42.059 -0.373 0.000 1.315 471 L HN -0.287 nan 8.230 nan 0.000 0.445 472 Q N 1.283 121.129 119.800 0.076 0.000 2.296 472 Q HA 0.295 4.636 4.340 0.002 0.000 0.263 472 Q C -1.227 174.897 176.000 0.207 0.000 1.026 472 Q CA 0.319 56.215 55.803 0.156 0.000 0.912 472 Q CB 0.617 29.443 28.738 0.146 0.000 1.198 472 Q HN 0.278 nan 8.270 nan 0.000 0.407 473 D N 1.003 121.509 120.400 0.178 0.000 2.566 473 D HA 0.610 5.251 4.640 0.002 0.000 0.254 473 D C -1.328 174.992 176.300 0.032 0.000 1.090 473 D CA -0.427 53.643 54.000 0.117 0.000 1.034 473 D CB 1.901 42.720 40.800 0.033 0.000 1.434 473 D HN 0.317 nan 8.370 nan 0.000 0.509 474 F N -0.551 119.279 119.950 -0.200 0.000 2.678 474 F HA 0.554 5.082 4.527 0.002 0.000 0.308 474 F C -0.772 174.878 175.800 -0.250 0.000 1.118 474 F CA -0.047 57.710 58.000 -0.405 0.000 0.959 474 F CB 1.875 40.470 39.000 -0.675 0.000 1.305 474 F HN 0.442 nan 8.300 nan 0.000 0.443 475 G N 1.897 109.966 108.800 -1.218 0.000 2.488 475 G HA2 0.447 4.408 3.960 0.002 0.000 0.301 475 G HA3 0.447 4.408 3.960 0.002 0.000 0.301 475 G C -2.580 171.596 174.900 -1.207 0.000 1.339 475 G CA -0.732 43.739 45.100 -1.048 0.000 0.803 475 G HN 0.632 nan 8.290 nan 0.000 0.482 476 Y N -0.570 119.338 120.300 -0.653 0.000 2.409 476 Y HA 0.637 5.188 4.550 0.002 0.000 0.343 476 Y C 0.304 175.998 175.900 -0.343 0.000 0.973 476 Y CA -0.846 57.009 58.100 -0.408 0.000 1.064 476 Y CB 2.473 40.771 38.460 -0.269 0.000 1.207 476 Y HN 0.267 nan 8.280 nan 0.000 0.452 477 I N 4.329 124.879 120.570 -0.033 0.000 2.330 477 I HA 0.366 4.537 4.170 0.002 0.000 0.289 477 I C -0.994 174.976 176.117 -0.245 0.000 1.001 477 I CA -0.831 60.409 61.300 -0.100 0.000 1.193 477 I CB 1.064 39.056 38.000 -0.014 0.000 1.345 477 I HN 0.244 nan 8.210 nan 0.000 0.461 478 V N 5.687 125.273 119.914 -0.546 0.000 2.417 478 V HA 0.270 4.391 4.120 0.002 0.000 0.291 478 V C -0.036 175.697 176.094 -0.602 0.000 1.024 478 V CA -0.640 61.266 62.300 -0.656 0.000 0.861 478 V CB 1.755 32.957 31.823 -1.034 0.000 0.985 478 V HN 0.713 nan 8.190 nan 0.000 0.436 479 E N 3.159 123.165 120.200 -0.323 0.000 2.028 479 E HA 0.518 4.869 4.350 0.002 0.000 0.266 479 E C -0.583 175.934 176.600 -0.138 0.000 0.962 479 E CA -0.069 56.214 56.400 -0.195 0.000 0.784 479 E CB 0.867 30.516 29.700 -0.084 0.000 1.114 479 E HN 0.655 nan 8.360 nan 0.000 0.414 480 S N 5.048 120.691 115.700 -0.094 0.000 2.446 480 S HA 0.287 4.758 4.470 0.002 0.000 0.230 480 S C -2.335 172.301 174.600 0.061 0.000 1.051 480 S CA -1.181 57.002 58.200 -0.027 0.000 1.113 480 S CB 0.923 64.080 63.200 -0.071 0.000 1.184 480 S HN 0.344 nan 8.310 nan 0.000 0.435 481 P HA -0.156 nan 4.420 nan 0.000 0.216 481 P C 1.378 178.726 177.300 0.080 0.000 1.150 481 P CA 0.991 64.130 63.100 0.065 0.000 0.843 481 P CB 0.208 31.935 31.700 0.045 0.000 0.787 482 E N -0.159 120.082 120.200 0.067 0.000 2.051 482 E HA -0.219 4.132 4.350 0.002 0.000 0.192 482 E C 1.897 178.575 176.600 0.130 0.000 0.991 482 E CA 1.440 57.887 56.400 0.079 0.000 0.799 482 E CB -0.547 29.186 29.700 0.055 0.000 0.748 482 E HN 0.090 nan 8.360 nan 0.000 0.449 483 A N 1.194 124.099 122.820 0.141 0.000 1.930 483 A HA -0.034 4.287 4.320 0.002 0.000 0.217 483 A C 2.398 180.140 177.584 0.263 0.000 1.175 483 A CA 1.706 53.887 52.037 0.240 0.000 0.627 483 A CB -0.694 18.326 19.000 0.033 0.000 0.815 483 A HN 0.429 nan 8.150 nan 0.000 0.443 484 A N -0.125 122.834 122.820 0.231 0.000 1.933 484 A HA -0.155 4.166 4.320 0.002 0.000 0.218 484 A C 2.090 179.701 177.584 0.045 0.000 1.175 484 A CA 1.831 53.928 52.037 0.100 0.000 0.628 484 A CB -0.392 18.726 19.000 0.197 0.000 0.814 484 A HN 0.546 nan 8.150 nan 0.000 0.444 485 K N -0.574 119.872 120.400 0.076 0.000 2.097 485 K HA -0.150 4.171 4.320 0.002 0.000 0.205 485 K C 2.299 178.919 176.600 0.034 0.000 1.050 485 K CA 1.576 57.892 56.287 0.048 0.000 0.938 485 K CB -0.174 32.358 32.500 0.053 0.000 0.718 485 K HN 0.613 nan 8.250 nan 0.000 0.442 486 Q N 0.495 120.346 119.800 0.085 0.000 2.084 486 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 486 Q C 2.124 178.096 176.000 -0.047 0.000 0.978 486 Q CA 1.098 56.938 55.803 0.062 0.000 0.844 486 Q CB -0.130 28.733 28.738 0.209 0.000 0.898 486 Q HN 0.178 nan 8.270 nan 0.000 0.426 487 L N 1.199 122.390 121.223 -0.054 0.000 2.046 487 L HA -0.196 4.145 4.340 0.002 0.000 0.208 487 L C 1.400 178.184 176.870 -0.143 0.000 1.077 487 L CA 1.899 56.630 54.840 -0.181 0.000 0.747 487 L CB -0.455 41.421 42.059 -0.305 0.000 0.896 487 L HN 0.097 nan 8.230 nan 0.000 0.432 488 D N 0.164 120.508 120.400 -0.094 0.000 2.092 488 D HA -0.186 4.455 4.640 0.002 0.000 0.193 488 D C 2.180 178.413 176.300 -0.113 0.000 0.994 488 D CA 1.812 55.761 54.000 -0.085 0.000 0.828 488 D CB -0.333 40.439 40.800 -0.046 0.000 0.963 488 D HN 0.506 nan 8.370 nan 0.000 0.450 489 A N 0.714 123.477 122.820 -0.095 0.000 1.930 489 A HA -0.137 4.184 4.320 0.002 0.000 0.217 489 A C 1.955 179.448 177.584 -0.151 0.000 1.175 489 A CA 1.347 53.321 52.037 -0.106 0.000 0.627 489 A CB -0.082 18.879 19.000 -0.066 0.000 0.815 489 A HN 0.013 nan 8.150 nan 0.000 0.443 490 K N -1.571 118.740 120.400 -0.149 0.000 2.352 490 K HA 0.361 4.682 4.320 0.002 0.000 0.194 490 K C 1.343 177.848 176.600 -0.158 0.000 1.038 490 K CA 0.452 56.655 56.287 -0.140 0.000 1.023 490 K CB 0.355 32.780 32.500 -0.124 0.000 0.840 490 K HN 0.550 nan 8.250 nan 0.000 0.519 491 L N -1.223 119.885 121.223 -0.192 0.000 2.603 491 L HA 0.195 4.536 4.340 0.002 0.000 0.189 491 L C 1.575 178.315 176.870 -0.218 0.000 1.082 491 L CA 0.177 54.938 54.840 -0.131 0.000 0.921 491 L CB -0.077 41.967 42.059 -0.024 0.000 1.694 491 L HN -0.127 nan 8.230 nan 0.000 0.491 492 L N 0.697 121.825 121.223 -0.157 0.000 2.056 492 L HA -0.167 4.174 4.340 0.002 0.000 0.207 492 L C 1.941 178.747 176.870 -0.106 0.000 1.078 492 L CA 1.377 56.155 54.840 -0.103 0.000 0.749 492 L CB -0.569 41.442 42.059 -0.080 0.000 0.901 492 L HN 0.360 nan 8.230 nan 0.000 0.433 493 D N -0.238 120.064 120.400 -0.164 0.000 2.084 493 D HA -0.113 4.528 4.640 0.002 0.000 0.196 493 D C -0.489 175.659 176.300 -0.253 0.000 0.985 493 D CA 1.317 55.226 54.000 -0.152 0.000 0.826 493 D CB -1.563 39.145 40.800 -0.154 0.000 0.978 493 D HN 0.246 nan 8.370 nan 0.000 0.456 494 P HA -0.156 nan 4.420 nan 0.000 0.217 494 P C 1.555 178.532 177.300 -0.539 0.000 1.150 494 P CA 1.375 64.069 63.100 -0.676 0.000 0.832 494 P CB -0.054 30.868 31.700 -1.297 0.000 0.787 495 Q N -1.064 118.451 119.800 -0.476 0.000 2.061 495 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 495 Q C 2.150 178.245 176.000 0.157 0.000 0.984 495 Q CA 1.628 57.499 55.803 0.113 0.000 0.846 495 Q CB -0.677 28.243 28.738 0.304 0.000 0.902 495 Q HN 0.309 nan 8.270 nan 0.000 0.421 496 W N 1.467 122.700 121.300 -0.112 0.000 2.436 496 W HA -0.143 4.517 4.660 0.000 0.000 0.284 496 W C 1.989 178.399 176.519 -0.183 0.000 1.225 496 W CA 1.301 58.581 57.345 -0.109 0.000 1.271 496 W CB 0.029 29.418 29.460 -0.118 0.000 1.114 496 W HN 0.222 nan 8.180 nan 0.000 0.559 497 K N 0.008 120.227 120.400 -0.302 0.000 2.059 497 K HA -0.283 4.038 4.320 0.002 0.000 0.212 497 K C 1.698 177.898 176.600 -0.667 0.000 1.050 497 K CA 2.348 58.297 56.287 -0.564 0.000 0.927 497 K CB -0.797 31.245 32.500 -0.762 0.000 0.714 497 K HN 0.216 nan 8.250 nan 0.000 0.447 498 Y N -0.569 119.577 120.300 -0.257 0.000 2.436 498 Y HA 0.085 4.636 4.550 0.001 0.000 0.288 498 Y C 2.472 178.151 175.900 -0.369 0.000 1.112 498 Y CA 0.402 58.334 58.100 -0.280 0.000 1.220 498 Y CB 0.370 38.683 38.460 -0.245 0.000 1.073 498 Y HN 0.030 nan 8.280 nan 0.000 0.552 499 S N 0.312 115.856 115.700 -0.259 0.000 2.461 499 S HA -0.182 4.289 4.470 0.002 0.000 0.228 499 S C 1.921 176.200 174.600 -0.535 0.000 1.005 499 S CA 1.035 59.064 58.200 -0.285 0.000 0.942 499 S CB -0.325 62.860 63.200 -0.025 0.000 0.776 499 S HN 0.591 nan 8.310 nan 0.000 0.514 500 Q N 1.247 120.445 119.800 -1.003 0.000 2.291 500 Q HA -0.104 4.237 4.340 0.002 0.000 0.206 500 Q C 1.111 176.779 176.000 -0.555 0.000 0.976 500 Q CA 1.073 56.106 55.803 -1.282 0.000 0.875 500 Q CB -0.317 27.446 28.738 -1.625 0.000 0.927 500 Q HN 0.285 nan 8.270 nan 0.000 0.450 501 E N 1.237 121.209 120.200 -0.380 0.000 2.265 501 E HA -0.112 4.239 4.350 0.002 0.000 0.196 501 E C 1.810 178.322 176.600 -0.147 0.000 0.996 501 E CA 1.705 57.977 56.400 -0.214 0.000 0.832 501 E CB -0.057 29.549 29.700 -0.157 0.000 0.756 501 E HN 0.695 nan 8.360 nan 0.000 0.491 502 T N -2.190 112.276 114.554 -0.146 0.000 3.107 502 T HA 0.406 4.757 4.350 0.002 0.000 0.249 502 T C 0.821 175.503 174.700 -0.030 0.000 1.096 502 T CA 0.136 62.196 62.100 -0.067 0.000 1.012 502 T CB 0.132 68.978 68.868 -0.036 0.000 0.977 502 T HN 0.058 nan 8.240 nan 0.000 0.527 503 A N 2.037 124.826 122.820 -0.052 0.000 2.488 503 A HA 0.456 4.777 4.320 0.002 0.000 0.249 503 A C 1.645 179.256 177.584 0.045 0.000 1.083 503 A CA 0.160 52.222 52.037 0.042 0.000 0.768 503 A CB 0.150 19.207 19.000 0.094 0.000 1.017 503 A HN 0.546 nan 8.150 nan 0.000 0.496 504 T N -0.317 114.278 114.554 0.068 0.000 3.054 504 T HA 0.249 4.600 4.350 0.002 0.000 0.259 504 T C 0.341 175.081 174.700 0.065 0.000 1.092 504 T CA 0.791 62.925 62.100 0.056 0.000 1.121 504 T CB -0.213 68.687 68.868 0.053 0.000 0.912 504 T HN 0.442 nan 8.240 nan 0.000 0.489 505 V N 1.719 121.689 119.914 0.093 0.000 2.638 505 V HA 0.658 4.779 4.120 0.002 0.000 0.306 505 V C -1.619 174.554 176.094 0.131 0.000 1.052 505 V CA -0.965 61.394 62.300 0.099 0.000 0.885 505 V CB 1.904 33.785 31.823 0.096 0.000 0.999 505 V HN 0.323 nan 8.190 nan 0.000 0.424 506 D N 2.314 122.777 120.400 0.104 0.000 2.319 506 D HA 0.208 4.849 4.640 0.002 0.000 0.237 506 D C 0.373 176.666 176.300 -0.011 0.000 1.353 506 D CA -0.525 53.515 54.000 0.067 0.000 0.992 506 D CB 1.096 41.967 40.800 0.118 0.000 1.368 506 D HN 0.524 nan 8.370 nan 0.000 0.564 507 Y N 2.610 122.937 120.300 0.045 0.000 2.256 507 Y HA 0.022 4.572 4.550 0.001 0.000 0.288 507 Y C 1.759 177.674 175.900 0.024 0.000 1.155 507 Y CA 1.403 59.516 58.100 0.021 0.000 1.203 507 Y CB -0.638 37.819 38.460 -0.004 0.000 0.980 507 Y HN 0.268 nan 8.280 nan 0.000 0.530 508 A N 0.864 123.283 122.820 -0.668 0.000 2.119 508 A HA 0.042 4.363 4.320 0.002 0.000 0.217 508 A C 2.038 179.551 177.584 -0.118 0.000 1.153 508 A CA 0.951 52.764 52.037 -0.372 0.000 0.692 508 A CB -0.379 18.339 19.000 -0.471 0.000 0.799 508 A HN 0.550 nan 8.150 nan 0.000 0.458 509 R N -1.875 118.577 120.500 -0.081 0.000 2.565 509 R HA 0.254 4.595 4.340 0.002 0.000 0.347 509 R C 0.946 177.244 176.300 -0.004 0.000 1.010 509 R CA 0.401 56.484 56.100 -0.029 0.000 1.126 509 R CB 0.366 30.650 30.300 -0.026 0.000 1.331 509 R HN 0.541 nan 8.270 nan 0.000 0.552 510 G N 2.036 110.845 108.800 0.015 0.000 2.225 510 G HA2 -0.289 3.672 3.960 0.002 0.000 0.267 510 G HA3 -0.289 3.672 3.960 0.002 0.000 0.267 510 G C 0.177 175.096 174.900 0.031 0.000 1.024 510 G CA 0.201 45.322 45.100 0.034 0.000 0.784 510 G HN 0.279 nan 8.290 nan 0.000 0.507 511 I N -0.460 120.128 120.570 0.030 0.000 2.416 511 I HA 0.399 4.571 4.170 0.002 0.000 0.288 511 I C 0.817 176.961 176.117 0.046 0.000 1.051 511 I CA -0.330 60.989 61.300 0.031 0.000 1.375 511 I CB 1.481 39.496 38.000 0.025 0.000 1.407 511 I HN 0.179 nan 8.210 nan 0.000 0.516 512 c N 6.452 125.075 118.600 0.038 0.000 3.482 512 c HA 0.313 4.884 4.570 0.002 0.000 0.208 512 c C -0.247 173.863 174.090 0.032 0.000 1.306 512 c CA -0.610 55.744 56.329 0.041 0.000 1.254 512 c CB -1.118 41.416 42.510 0.040 0.000 1.832 512 c HN 0.692 nan 8.230 nan 0.000 0.554 513 N N 2.634 121.353 118.700 0.032 0.000 3.301 513 N HA 0.578 5.319 4.740 0.002 0.000 0.289 513 N C 0.004 175.530 175.510 0.027 0.000 1.343 513 N CA 0.442 53.507 53.050 0.025 0.000 1.136 513 N CB 1.206 39.705 38.487 0.021 0.000 1.402 513 N HN 0.836 nan 8.380 nan 0.000 0.516 514 A N 0.000 122.836 122.820 0.027 0.000 2.254 514 A HA 0.000 4.321 4.320 0.002 0.000 0.244 514 A CA 0.000 52.053 52.037 0.028 0.000 0.836 514 A CB 0.000 19.022 19.000 0.036 0.000 0.831 514 A HN 0.000 nan 8.150 nan 0.000 0.486