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 2zt9_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP ETPREPTGRI VCANCHLAAK PTEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTSVQQ VGADGSKVGL NVGAVLMLPE GFKIAPEDRI PEELKEEIGD DATA SEQUENCE VYFQPYGEDK DNIVIVGPLP GEQYQEIVFP VLSPNPANDK NIHFGKYSVH DATA SEQUENCE VGGNRGRGQV YPTGEKSNNN LYSAAATGTI SKIAKQEGED GSVKYLVDIK DATA SEQUENCE TESGEVVSDT IPAGPELIVS EGQAVTAGDA LTNNPNVGGF GQLDAEIVLQ DATA SEQUENCE DANRVGWLIA FVALVMLAQV MLVLKKKQVE KVQAAEMNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.624 175.900 -0.460 0.000 1.272 1 Y CA 0.000 57.724 58.100 -0.627 0.000 1.940 1 Y CB 0.000 37.489 38.460 -1.618 0.000 1.050 2 P HA -0.226 nan 4.420 nan 0.000 0.217 2 P C 1.209 178.556 177.300 0.078 0.000 1.148 2 P CA 1.901 65.037 63.100 0.060 0.000 0.834 2 P CB -0.091 31.689 31.700 0.133 0.000 0.783 3 F N -4.396 115.587 119.950 0.055 0.000 2.502 3 F HA 0.056 4.583 4.527 0.000 0.000 0.298 3 F C 1.608 177.508 175.800 0.167 0.000 1.111 3 F CA 0.005 58.018 58.000 0.023 0.000 1.445 3 F CB -1.366 37.599 39.000 -0.058 0.000 1.081 3 F HN -0.147 nan 8.300 nan 0.000 0.558 4 W N 1.582 122.729 121.300 -0.255 0.000 2.476 4 W HA 0.262 4.922 4.660 0.000 0.000 0.281 4 W C 2.536 179.073 176.519 0.030 0.000 1.230 4 W CA 0.627 57.921 57.345 -0.086 0.000 1.287 4 W CB -1.120 28.258 29.460 -0.137 0.000 1.108 4 W HN 0.195 nan 8.180 nan 0.000 0.567 5 A N 1.267 124.264 122.820 0.296 0.000 1.873 5 A HA -0.285 4.035 4.320 0.000 0.000 0.218 5 A C 2.004 179.785 177.584 0.328 0.000 1.193 5 A CA 2.476 54.738 52.037 0.375 0.000 0.629 5 A CB -1.118 18.101 19.000 0.365 0.000 0.826 5 A HN 0.505 nan 8.150 nan 0.000 0.447 6 Q N -1.069 118.757 119.800 0.043 0.000 2.297 6 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 6 Q C 2.040 178.012 176.000 -0.047 0.000 0.962 6 Q CA 1.300 56.920 55.803 -0.304 0.000 0.879 6 Q CB -0.299 27.978 28.738 -0.769 0.000 0.947 6 Q HN 0.811 nan 8.270 nan 0.000 0.462 7 Q N 0.888 120.737 119.800 0.082 0.000 1.994 7 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 7 Q C 1.644 177.638 176.000 -0.010 0.000 0.976 7 Q CA 2.057 57.911 55.803 0.085 0.000 0.828 7 Q CB 0.109 28.969 28.738 0.202 0.000 0.894 7 Q HN 0.486 nan 8.270 nan 0.000 0.432 8 T N -0.311 114.195 114.554 -0.080 0.000 2.812 8 T HA -0.101 4.249 4.350 0.000 0.000 0.264 8 T C -0.053 174.356 174.700 -0.485 0.000 1.042 8 T CA 1.047 62.925 62.100 -0.369 0.000 1.140 8 T CB -0.132 68.361 68.868 -0.625 0.000 0.870 8 T HN 0.261 nan 8.240 nan 0.000 0.445 9 Y N 0.821 121.181 120.300 0.099 0.000 2.915 9 Y HA 0.345 4.895 4.550 0.000 0.000 0.350 9 Y C -2.126 173.900 175.900 0.210 0.000 1.061 9 Y CA -2.689 55.492 58.100 0.135 0.000 1.179 9 Y CB 1.067 39.613 38.460 0.144 0.000 1.180 9 Y HN 0.115 nan 8.280 nan 0.000 0.605 10 P HA -0.107 nan 4.420 nan 0.000 0.220 10 P C 1.372 178.836 177.300 0.274 0.000 1.152 10 P CA 1.079 64.280 63.100 0.169 0.000 0.812 10 P CB 0.635 32.385 31.700 0.083 0.000 0.792 11 E N -0.878 119.470 120.200 0.248 0.000 2.046 11 E HA -0.024 4.326 4.350 0.000 0.000 0.190 11 E C 0.509 177.237 176.600 0.214 0.000 0.982 11 E CA 1.079 57.597 56.400 0.196 0.000 0.800 11 E CB -0.143 29.635 29.700 0.130 0.000 0.756 11 E HN 0.093 nan 8.360 nan 0.000 0.449 12 T N -1.889 112.786 114.554 0.202 0.000 2.957 12 T HA 0.252 4.602 4.350 0.000 0.000 0.336 12 T C -2.741 171.870 174.700 -0.147 0.000 1.462 12 T CA -1.342 60.728 62.100 -0.049 0.000 1.073 12 T CB 1.599 70.436 68.868 -0.052 0.000 1.319 12 T HN -0.173 nan 8.240 nan 0.000 0.485 13 P HA 0.221 nan 4.420 nan 0.000 0.253 13 P C 0.059 177.224 177.300 -0.224 0.000 1.260 13 P CA -0.065 62.844 63.100 -0.319 0.000 0.800 13 P CB 0.105 31.522 31.700 -0.472 0.000 1.162 14 R N 0.789 121.169 120.500 -0.200 0.000 2.439 14 R HA 0.297 4.637 4.340 0.000 0.000 0.310 14 R C -0.299 175.916 176.300 -0.142 0.000 0.955 14 R CA -0.484 55.509 56.100 -0.178 0.000 0.853 14 R CB 1.402 31.579 30.300 -0.205 0.000 1.171 14 R HN -0.045 nan 8.270 nan 0.000 0.449 15 E N 4.060 124.176 120.200 -0.140 0.000 2.345 15 E HA 0.130 4.480 4.350 0.000 0.000 0.259 15 E C -1.741 174.810 176.600 -0.083 0.000 1.117 15 E CA -1.927 54.413 56.400 -0.101 0.000 0.913 15 E CB 0.950 30.586 29.700 -0.106 0.000 1.057 15 E HN 0.409 nan 8.360 nan 0.000 0.432 16 P HA -0.152 nan 4.420 nan 0.000 0.223 16 P C 0.972 178.242 177.300 -0.050 0.000 1.144 16 P CA 1.221 64.294 63.100 -0.045 0.000 0.783 16 P CB -0.008 31.678 31.700 -0.024 0.000 0.771 17 T N -5.750 108.771 114.554 -0.054 0.000 3.088 17 T HA 0.262 4.612 4.350 0.000 0.000 0.259 17 T C 1.632 176.292 174.700 -0.066 0.000 1.122 17 T CA 0.705 62.776 62.100 -0.049 0.000 1.095 17 T CB -0.687 68.158 68.868 -0.039 0.000 0.930 17 T HN 0.218 nan 8.240 nan 0.000 0.508 18 G N 1.507 110.245 108.800 -0.103 0.000 2.176 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 18 G C 0.131 174.962 174.900 -0.115 0.000 0.986 18 G CA -0.047 44.963 45.100 -0.151 0.000 0.643 18 G HN 0.821 nan 8.290 nan 0.000 0.522 19 R N 0.513 120.965 120.500 -0.079 0.000 2.389 19 R HA 0.553 4.893 4.340 0.000 0.000 0.295 19 R C 0.294 176.550 176.300 -0.072 0.000 1.075 19 R CA -0.480 55.593 56.100 -0.045 0.000 1.005 19 R CB 0.112 30.388 30.300 -0.039 0.000 0.987 19 R HN 0.256 nan 8.270 nan 0.000 0.452 20 I N 5.678 126.246 120.570 -0.004 0.000 2.371 20 I HA -0.038 4.132 4.170 0.000 0.000 0.290 20 I C 1.749 177.746 176.117 -0.199 0.000 1.028 20 I CA -0.331 60.937 61.300 -0.053 0.000 1.345 20 I CB 1.824 39.902 38.000 0.130 0.000 1.407 20 I HN 0.642 nan 8.210 nan 0.000 0.501 21 V N 3.469 123.199 119.914 -0.308 0.000 2.688 21 V HA -0.274 3.846 4.120 0.000 0.000 0.256 21 V C 2.180 178.039 176.094 -0.391 0.000 1.084 21 V CA 1.683 63.677 62.300 -0.510 0.000 1.103 21 V CB -1.234 30.052 31.823 -0.895 0.000 0.688 21 V HN 1.088 nan 8.190 nan 0.000 0.480 22 C N 1.497 120.549 119.300 -0.413 0.000 2.385 22 C HA -0.198 4.262 4.460 0.000 0.000 0.275 22 C C 3.114 177.784 174.990 -0.533 0.000 1.207 22 C CA 1.645 60.329 59.018 -0.556 0.000 1.760 22 C CB -1.657 25.412 27.740 -1.119 0.000 2.051 22 C HN 0.770 nan 8.230 nan 0.000 0.467 23 A N 0.481 122.955 122.820 -0.576 0.000 2.178 23 A HA -0.126 4.194 4.320 0.000 0.000 0.218 23 A C 1.823 179.359 177.584 -0.079 0.000 1.157 23 A CA 1.708 53.639 52.037 -0.176 0.000 0.689 23 A CB -0.674 18.367 19.000 0.068 0.000 0.787 23 A HN 0.811 nan 8.150 nan 0.000 0.465 24 N N -0.750 117.885 118.700 -0.109 0.000 2.453 24 N HA -0.097 4.643 4.740 0.000 0.000 0.183 24 N C 1.062 176.554 175.510 -0.030 0.000 1.041 24 N CA 1.551 54.576 53.050 -0.042 0.000 0.900 24 N CB -0.260 38.229 38.487 0.004 0.000 0.961 24 N HN 0.605 nan 8.380 nan 0.000 0.443 25 C N -1.911 117.361 119.300 -0.047 0.000 3.685 25 C HA 0.182 4.642 4.460 0.000 0.000 0.513 25 C C 0.576 175.437 174.990 -0.216 0.000 1.448 25 C CA -0.532 58.414 59.018 -0.119 0.000 2.275 25 C CB 0.017 27.690 27.740 -0.112 0.000 3.373 25 C HN 0.350 nan 8.230 nan 0.000 0.627 26 H N 2.172 121.173 119.070 -0.116 0.000 2.914 26 H HA 0.280 4.836 4.556 0.000 0.000 0.264 26 H C 0.745 176.068 175.328 -0.009 0.000 1.433 26 H CA 0.244 56.252 56.048 -0.068 0.000 1.342 26 H CB 0.403 30.131 29.762 -0.057 0.000 1.582 26 H HN 0.439 nan 8.280 nan 0.000 0.525 27 L N 0.955 122.188 121.223 0.017 0.000 2.492 27 L HA 0.145 4.485 4.340 0.000 0.000 0.223 27 L C 1.368 178.262 176.870 0.039 0.000 1.132 27 L CA 0.142 54.991 54.840 0.015 0.000 0.850 27 L CB 0.087 42.122 42.059 -0.041 0.000 0.966 27 L HN 0.371 nan 8.230 nan 0.000 0.454 28 A N 0.332 123.187 122.820 0.057 0.000 2.269 28 A HA 0.765 5.085 4.320 0.000 0.000 0.319 28 A C -0.231 177.404 177.584 0.086 0.000 1.110 28 A CA -0.220 51.849 52.037 0.053 0.000 0.847 28 A CB 0.875 19.894 19.000 0.031 0.000 1.161 28 A HN 0.118 nan 8.150 nan 0.000 0.497 29 A N 1.887 124.738 122.820 0.051 0.000 2.285 29 A HA 0.662 4.982 4.320 0.000 0.000 0.310 29 A C -0.399 177.190 177.584 0.008 0.000 1.266 29 A CA -0.687 51.368 52.037 0.030 0.000 0.832 29 A CB 0.488 19.495 19.000 0.012 0.000 1.163 29 A HN 0.602 nan 8.150 nan 0.000 0.499 30 K N 2.400 122.797 120.400 -0.004 0.000 2.295 30 K HA 0.631 4.951 4.320 0.000 0.000 0.239 30 K C -2.960 173.613 176.600 -0.044 0.000 0.991 30 K CA -2.434 53.850 56.287 -0.004 0.000 0.845 30 K CB 1.292 33.811 32.500 0.031 0.000 1.197 30 K HN 0.462 nan 8.250 nan 0.000 0.441 31 P HA 0.150 nan 4.420 nan 0.000 0.271 31 P C -0.723 176.548 177.300 -0.047 0.000 1.216 31 P CA -0.065 63.009 63.100 -0.042 0.000 0.771 31 P CB 0.488 32.178 31.700 -0.016 0.000 0.864 32 T N 2.389 116.895 114.554 -0.081 0.000 2.876 32 T HA 0.414 4.764 4.350 0.000 0.000 0.289 32 T C -0.322 174.353 174.700 -0.042 0.000 1.014 32 T CA -0.508 61.553 62.100 -0.065 0.000 0.986 32 T CB 1.831 70.621 68.868 -0.131 0.000 1.021 32 T HN 0.356 nan 8.240 nan 0.000 0.458 33 E N 0.733 120.928 120.200 -0.007 0.000 2.339 33 E HA 0.787 5.137 4.350 0.000 0.000 0.262 33 E C -1.216 175.393 176.600 0.016 0.000 0.934 33 E CA -1.054 55.347 56.400 0.001 0.000 0.802 33 E CB 2.186 31.894 29.700 0.012 0.000 1.275 33 E HN 0.328 nan 8.360 nan 0.000 0.427 34 V N 0.246 120.167 119.914 0.013 0.000 2.888 34 V HA 0.396 4.516 4.120 0.000 0.000 0.309 34 V C -1.008 175.103 176.094 0.029 0.000 1.114 34 V CA -0.963 61.349 62.300 0.021 0.000 0.940 34 V CB 1.976 33.794 31.823 -0.009 0.000 1.021 34 V HN 0.628 nan 8.190 nan 0.000 0.426 35 E N 1.880 122.112 120.200 0.053 0.000 2.185 35 E HA 0.667 5.017 4.350 0.000 0.000 0.261 35 E C -0.986 175.664 176.600 0.083 0.000 0.879 35 E CA -0.505 55.930 56.400 0.059 0.000 0.756 35 E CB 2.364 32.107 29.700 0.071 0.000 1.152 35 E HN 0.724 nan 8.360 nan 0.000 0.416 36 V N 0.558 120.509 119.914 0.061 0.000 3.001 36 V HA 0.710 4.830 4.120 0.000 0.000 0.314 36 V C -2.538 173.574 176.094 0.029 0.000 1.099 36 V CA -2.486 59.865 62.300 0.085 0.000 0.989 36 V CB 1.186 33.033 31.823 0.039 0.000 1.040 36 V HN 0.437 nan 8.190 nan 0.000 0.434 37 P HA 0.276 nan 4.420 nan 0.000 0.277 37 P C 0.431 177.674 177.300 -0.096 0.000 1.240 37 P CA -0.372 62.692 63.100 -0.060 0.000 0.798 37 P CB 0.793 32.429 31.700 -0.108 0.000 0.979 38 Q N 0.505 120.267 119.800 -0.063 0.000 2.124 38 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 38 Q C -0.216 175.740 176.000 -0.073 0.000 0.977 38 Q CA 1.515 57.282 55.803 -0.060 0.000 0.850 38 Q CB 0.118 28.834 28.738 -0.038 0.000 0.901 38 Q HN 0.505 nan 8.270 nan 0.000 0.429 39 S N -0.815 114.837 115.700 -0.081 0.000 2.564 39 S HA 0.611 5.081 4.470 0.000 0.000 0.274 39 S C -0.993 173.540 174.600 -0.111 0.000 1.124 39 S CA -0.516 57.642 58.200 -0.070 0.000 0.869 39 S CB 2.394 65.574 63.200 -0.033 0.000 1.105 39 S HN 0.213 nan 8.310 nan 0.000 0.472 40 V N -0.144 119.721 119.914 -0.081 0.000 2.888 40 V HA 0.664 4.784 4.120 0.000 0.000 0.309 40 V C -0.844 175.272 176.094 0.036 0.000 1.114 40 V CA -1.064 61.188 62.300 -0.080 0.000 0.940 40 V CB 0.990 32.660 31.823 -0.254 0.000 1.021 40 V HN 0.805 nan 8.190 nan 0.000 0.426 41 L N 4.632 125.884 121.223 0.049 0.000 2.464 41 L HA 0.445 4.785 4.340 0.000 0.000 0.264 41 L C -1.807 175.129 176.870 0.110 0.000 1.199 41 L CA -1.511 53.380 54.840 0.085 0.000 0.818 41 L CB 0.790 42.885 42.059 0.059 0.000 1.102 41 L HN 0.509 nan 8.230 nan 0.000 0.473 42 P HA -0.053 nan 4.420 nan 0.000 0.271 42 P C -0.396 176.925 177.300 0.035 0.000 1.233 42 P CA -0.045 63.105 63.100 0.084 0.000 0.789 42 P CB 0.388 32.172 31.700 0.140 0.000 0.951 43 D N -1.110 119.275 120.400 -0.024 0.000 2.704 43 D HA -0.144 4.496 4.640 0.000 0.000 0.232 43 D C -0.990 175.323 176.300 0.021 0.000 1.183 43 D CA 1.230 55.219 54.000 -0.019 0.000 0.647 43 D CB -1.347 39.444 40.800 -0.014 0.000 1.013 43 D HN 0.270 nan 8.370 nan 0.000 0.415 44 T N -0.395 114.193 114.554 0.056 0.000 2.893 44 T HA 0.558 4.908 4.350 0.000 0.000 0.293 44 T C -0.235 174.566 174.700 0.170 0.000 1.027 44 T CA -0.659 61.505 62.100 0.108 0.000 0.988 44 T CB 2.043 70.988 68.868 0.128 0.000 1.043 44 T HN -0.071 nan 8.240 nan 0.000 0.461 45 V N 4.930 124.919 119.914 0.124 0.000 2.465 45 V HA 0.700 4.820 4.120 0.000 0.000 0.279 45 V C -0.420 175.779 176.094 0.176 0.000 1.045 45 V CA -0.430 61.914 62.300 0.074 0.000 0.938 45 V CB 0.026 31.852 31.823 0.005 0.000 0.986 45 V HN 0.824 nan 8.190 nan 0.000 0.467 46 F N 2.265 122.248 119.950 0.055 0.000 2.692 46 F HA 0.724 5.251 4.527 0.000 0.000 0.320 46 F C -0.677 175.168 175.800 0.075 0.000 1.123 46 F CA -1.449 56.591 58.000 0.066 0.000 0.961 46 F CB 1.931 40.981 39.000 0.083 0.000 1.383 46 F HN 0.361 nan 8.300 nan 0.000 0.483 47 K N 1.812 122.347 120.400 0.226 0.000 2.307 47 K HA 0.794 5.114 4.320 0.000 0.000 0.263 47 K C -1.590 175.149 176.600 0.232 0.000 0.973 47 K CA -0.645 55.714 56.287 0.120 0.000 0.846 47 K CB 1.497 34.077 32.500 0.133 0.000 1.100 47 K HN 1.035 nan 8.250 nan 0.000 0.438 48 A N 4.236 127.151 122.820 0.158 0.000 2.271 48 A HA 0.484 4.804 4.320 0.000 0.000 0.317 48 A C -0.916 176.827 177.584 0.264 0.000 1.245 48 A CA -0.726 51.430 52.037 0.198 0.000 0.857 48 A CB 1.210 20.266 19.000 0.092 0.000 1.175 48 A HN 0.472 nan 8.150 nan 0.000 0.512 49 V N 3.338 123.378 119.914 0.211 0.000 2.435 49 V HA 0.421 4.541 4.120 0.000 0.000 0.290 49 V C -0.266 175.950 176.094 0.204 0.000 1.030 49 V CA -0.442 61.998 62.300 0.234 0.000 0.881 49 V CB 1.597 33.514 31.823 0.158 0.000 0.983 49 V HN 0.620 nan 8.190 nan 0.000 0.445 50 V N 5.418 125.501 119.914 0.281 0.000 2.409 50 V HA 0.445 4.565 4.120 0.000 0.000 0.291 50 V C -0.155 176.046 176.094 0.179 0.000 1.020 50 V CA -0.903 61.525 62.300 0.213 0.000 0.848 50 V CB 1.662 33.661 31.823 0.294 0.000 0.990 50 V HN 0.832 nan 8.190 nan 0.000 0.430 51 K N 5.545 126.014 120.400 0.114 0.000 2.265 51 K HA 0.656 4.976 4.320 0.000 0.000 0.267 51 K C -0.652 175.998 176.600 0.083 0.000 0.994 51 K CA -0.236 56.106 56.287 0.093 0.000 0.860 51 K CB 1.698 34.235 32.500 0.062 0.000 1.099 51 K HN 0.581 nan 8.250 nan 0.000 0.448 52 I N 5.085 125.719 120.570 0.106 0.000 2.859 52 I HA 0.202 4.372 4.170 0.000 0.000 0.296 52 I C -2.239 173.972 176.117 0.156 0.000 1.300 52 I CA -1.973 59.402 61.300 0.126 0.000 1.020 52 I CB 0.623 38.719 38.000 0.159 0.000 1.823 52 I HN 0.321 nan 8.210 nan 0.000 0.599 53 P HA 0.267 nan 4.420 nan 0.000 0.278 53 P C -1.322 176.067 177.300 0.148 0.000 1.238 53 P CA 0.145 63.275 63.100 0.049 0.000 0.794 53 P CB 0.933 32.639 31.700 0.010 0.000 0.955 54 Y N -1.897 118.419 120.300 0.027 0.000 2.638 54 Y HA 0.437 4.987 4.550 0.000 0.000 0.335 54 Y C -0.745 175.169 175.900 0.023 0.000 1.155 54 Y CA -1.517 56.599 58.100 0.025 0.000 1.046 54 Y CB 0.275 38.755 38.460 0.033 0.000 1.303 54 Y HN 0.131 nan 8.280 nan 0.000 0.460 55 D N 1.715 122.214 120.400 0.166 0.000 2.368 55 D HA -0.001 4.639 4.640 0.000 0.000 0.268 55 D C 1.207 177.568 176.300 0.102 0.000 1.298 55 D CA 1.027 55.072 54.000 0.075 0.000 0.938 55 D CB 1.442 42.298 40.800 0.093 0.000 1.101 55 D HN 0.854 nan 8.370 nan 0.000 0.509 56 T N 1.597 116.093 114.554 -0.097 0.000 2.803 56 T HA -0.187 4.163 4.350 0.000 0.000 0.269 56 T C 1.777 176.520 174.700 0.071 0.000 1.052 56 T CA 2.089 64.142 62.100 -0.079 0.000 1.136 56 T CB 0.068 68.842 68.868 -0.156 0.000 0.864 56 T HN 0.431 nan 8.240 nan 0.000 0.467 57 S N -0.000 115.732 115.700 0.053 0.000 2.528 57 S HA 0.200 4.670 4.470 0.000 0.000 0.219 57 S C 0.664 175.310 174.600 0.076 0.000 0.985 57 S CA -0.311 57.923 58.200 0.058 0.000 0.914 57 S CB -0.241 62.978 63.200 0.033 0.000 0.776 57 S HN 0.280 nan 8.310 nan 0.000 0.526 58 V N 2.407 122.382 119.914 0.102 0.000 2.686 58 V HA 0.280 4.400 4.120 0.000 0.000 0.295 58 V C 0.116 176.275 176.094 0.108 0.000 1.055 58 V CA -0.241 62.117 62.300 0.096 0.000 1.050 58 V CB 1.037 32.918 31.823 0.098 0.000 0.984 58 V HN 0.492 nan 8.190 nan 0.000 0.482 59 Q N 2.554 122.397 119.800 0.072 0.000 2.359 59 Q HA 0.559 4.899 4.340 0.000 0.000 0.275 59 Q C -0.679 175.342 176.000 0.035 0.000 1.082 59 Q CA -0.796 55.043 55.803 0.060 0.000 0.849 59 Q CB 2.539 31.310 28.738 0.055 0.000 1.377 59 Q HN 0.864 nan 8.270 nan 0.000 0.452 60 Q N -1.092 118.721 119.800 0.021 0.000 2.306 60 Q HA 0.650 4.990 4.340 0.000 0.000 0.269 60 Q C -0.950 175.064 176.000 0.022 0.000 1.053 60 Q CA -0.916 54.892 55.803 0.009 0.000 0.879 60 Q CB 1.158 29.886 28.738 -0.017 0.000 1.344 60 Q HN 0.295 nan 8.270 nan 0.000 0.464 61 V N 1.687 121.614 119.914 0.022 0.000 2.488 61 V HA 0.389 4.509 4.120 0.000 0.000 0.277 61 V C 0.685 176.804 176.094 0.042 0.000 1.046 61 V CA 0.297 62.617 62.300 0.034 0.000 0.986 61 V CB 0.699 32.544 31.823 0.037 0.000 0.989 61 V HN 0.831 nan 8.190 nan 0.000 0.475 62 G N 3.189 112.021 108.800 0.053 0.000 2.580 62 G HA2 0.445 4.405 3.960 0.000 0.000 0.278 62 G HA3 0.445 4.405 3.960 0.000 0.000 0.278 62 G C 1.111 176.060 174.900 0.082 0.000 1.212 62 G CA 0.096 45.236 45.100 0.067 0.000 0.939 62 G HN 0.953 nan 8.290 nan 0.000 0.513 63 A N 0.041 122.923 122.820 0.103 0.000 1.903 63 A HA -0.158 4.162 4.320 0.000 0.000 0.219 63 A C 2.011 179.659 177.584 0.106 0.000 1.191 63 A CA 2.417 54.530 52.037 0.127 0.000 0.638 63 A CB -0.751 18.340 19.000 0.151 0.000 0.823 63 A HN 0.806 nan 8.150 nan 0.000 0.451 64 D N -1.693 118.758 120.400 0.085 0.000 1.966 64 D HA 0.131 4.771 4.640 0.000 0.000 0.256 64 D C 1.586 177.929 176.300 0.071 0.000 0.991 64 D CA 1.499 55.541 54.000 0.071 0.000 0.928 64 D CB -0.746 40.089 40.800 0.058 0.000 1.166 64 D HN 0.383 nan 8.370 nan 0.000 0.469 65 G N -0.815 108.024 108.800 0.064 0.000 2.626 65 G HA2 0.097 4.057 3.960 0.000 0.000 0.193 65 G HA3 0.097 4.057 3.960 0.000 0.000 0.193 65 G C 0.637 175.570 174.900 0.055 0.000 1.195 65 G CA 0.144 45.282 45.100 0.063 0.000 0.864 65 G HN 0.386 nan 8.290 nan 0.000 0.790 66 S N -0.048 115.683 115.700 0.052 0.000 2.674 66 S HA 0.081 4.551 4.470 0.000 0.000 0.254 66 S C 0.266 174.893 174.600 0.045 0.000 1.422 66 S CA 0.612 58.840 58.200 0.047 0.000 0.981 66 S CB 0.448 63.676 63.200 0.047 0.000 0.880 66 S HN 0.312 nan 8.310 nan 0.000 0.546 67 K N 1.168 121.593 120.400 0.042 0.000 2.579 67 K HA 0.551 4.871 4.320 0.000 0.000 0.225 67 K C -1.130 175.496 176.600 0.043 0.000 0.992 67 K CA -0.281 56.030 56.287 0.040 0.000 1.018 67 K CB 1.099 33.621 32.500 0.037 0.000 1.249 67 K HN 0.314 nan 8.250 nan 0.000 0.489 68 V N 2.089 122.030 119.914 0.045 0.000 3.177 68 V HA 0.705 4.825 4.120 0.000 0.000 0.319 68 V C 0.493 176.619 176.094 0.054 0.000 1.125 68 V CA -0.395 61.935 62.300 0.051 0.000 1.029 68 V CB 1.839 33.694 31.823 0.054 0.000 1.119 68 V HN 0.802 nan 8.190 nan 0.000 0.452 69 G N 1.209 110.049 108.800 0.066 0.000 2.588 69 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 69 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 69 G C -0.756 174.177 174.900 0.054 0.000 1.307 69 G CA -0.428 44.723 45.100 0.085 0.000 1.016 69 G HN 0.963 nan 8.290 nan 0.000 0.503 70 L N -1.798 119.450 121.223 0.042 0.000 2.301 70 L HA 0.640 4.980 4.340 0.000 0.000 0.264 70 L C -0.654 176.234 176.870 0.029 0.000 1.016 70 L CA -1.447 53.362 54.840 -0.052 0.000 0.821 70 L CB 1.914 43.794 42.059 -0.298 0.000 1.346 70 L HN 0.242 nan 8.230 nan 0.000 0.429 71 N N 0.530 119.245 118.700 0.026 0.000 2.384 71 N HA 0.603 5.343 4.740 0.000 0.000 0.301 71 N C -0.792 174.764 175.510 0.077 0.000 1.133 71 N CA -0.466 52.636 53.050 0.086 0.000 0.853 71 N CB 2.847 41.395 38.487 0.102 0.000 1.241 71 N HN 0.607 nan 8.380 nan 0.000 0.502 72 V N -2.050 117.936 119.914 0.119 0.000 2.612 72 V HA 1.029 5.149 4.120 0.000 0.000 0.301 72 V C 0.487 176.628 176.094 0.079 0.000 1.046 72 V CA -0.647 61.724 62.300 0.119 0.000 0.946 72 V CB 1.150 33.086 31.823 0.188 0.000 1.003 72 V HN 0.708 nan 8.190 nan 0.000 0.459 73 G N 1.271 110.118 108.800 0.078 0.000 2.720 73 G HA2 0.916 4.876 3.960 0.000 0.000 0.295 73 G HA3 0.916 4.876 3.960 0.000 0.000 0.295 73 G C -1.127 173.845 174.900 0.120 0.000 1.437 73 G CA -0.266 44.881 45.100 0.078 0.000 0.886 73 G HN 1.710 nan 8.290 nan 0.000 0.509 74 A N -0.138 122.781 122.820 0.166 0.000 2.574 74 A HA 0.818 5.138 4.320 0.000 0.000 0.297 74 A C -1.379 176.346 177.584 0.236 0.000 1.062 74 A CA -0.530 51.639 52.037 0.219 0.000 0.686 74 A CB 1.893 21.056 19.000 0.272 0.000 1.285 74 A HN 2.037 nan 8.150 nan 0.000 0.403 75 V N 2.294 122.325 119.914 0.195 0.000 2.483 75 V HA 0.779 4.900 4.120 0.000 0.000 0.295 75 V C -1.231 174.905 176.094 0.070 0.000 1.035 75 V CA -0.641 61.752 62.300 0.156 0.000 0.896 75 V CB 1.267 33.159 31.823 0.116 0.000 0.986 75 V HN 1.076 nan 8.190 nan 0.000 0.447 76 L N 7.677 128.900 121.223 -0.000 0.000 2.342 76 L HA 0.620 4.960 4.340 0.000 0.000 0.276 76 L C -0.414 176.398 176.870 -0.097 0.000 0.997 76 L CA -0.149 54.592 54.840 -0.165 0.000 0.838 76 L CB 1.568 43.291 42.059 -0.560 0.000 1.224 76 L HN 0.705 nan 8.230 nan 0.000 0.416 77 M N 6.517 126.078 119.600 -0.064 0.000 2.063 77 M HA 0.389 4.869 4.480 0.000 0.000 0.348 77 M C -0.847 175.395 176.300 -0.098 0.000 1.180 77 M CA -0.194 55.085 55.300 -0.035 0.000 1.059 77 M CB 0.859 33.498 32.600 0.064 0.000 1.544 77 M HN 0.479 nan 8.290 nan 0.000 0.447 78 L N 4.304 125.469 121.223 -0.096 0.000 2.365 78 L HA 0.643 4.984 4.340 0.000 0.000 0.267 78 L C -2.113 174.662 176.870 -0.158 0.000 1.033 78 L CA -2.075 52.666 54.840 -0.164 0.000 0.802 78 L CB 0.873 42.881 42.059 -0.085 0.000 1.267 78 L HN 0.352 nan 8.230 nan 0.000 0.457 79 P HA 0.077 nan 4.420 nan 0.000 0.273 79 P C -0.951 176.369 177.300 0.032 0.000 1.250 79 P CA -0.545 62.430 63.100 -0.208 0.000 0.793 79 P CB 0.340 31.788 31.700 -0.421 0.000 1.011 80 E N 0.138 120.317 120.200 -0.035 0.000 2.502 80 E HA 0.132 4.482 4.350 0.000 0.000 0.261 80 E C 1.212 177.854 176.600 0.070 0.000 0.974 80 E CA 1.349 57.753 56.400 0.006 0.000 0.936 80 E CB -0.360 29.302 29.700 -0.063 0.000 0.926 80 E HN 0.787 nan 8.360 nan 0.000 0.459 81 G N 3.180 112.000 108.800 0.033 0.000 2.320 81 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 81 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 81 G C 0.100 174.955 174.900 -0.074 0.000 1.033 81 G CA -0.091 44.977 45.100 -0.052 0.000 0.620 81 G HN 0.462 nan 8.290 nan 0.000 0.517 82 F N 2.331 122.253 119.950 -0.045 0.000 2.496 82 F HA 0.542 5.069 4.527 0.000 0.000 0.344 82 F C 1.106 176.889 175.800 -0.029 0.000 1.155 82 F CA 1.130 59.125 58.000 -0.008 0.000 1.302 82 F CB 0.914 39.928 39.000 0.023 0.000 1.159 82 F HN 0.566 nan 8.300 nan 0.000 0.595 83 K N 1.197 121.664 120.400 0.113 0.000 2.685 83 K HA 0.372 4.692 4.320 0.000 0.000 0.290 83 K C -1.808 174.764 176.600 -0.047 0.000 1.018 83 K CA -1.017 55.286 56.287 0.027 0.000 0.860 83 K CB 0.784 33.284 32.500 -0.000 0.000 1.498 83 K HN 0.246 nan 8.250 nan 0.000 0.390 84 I N 1.767 122.286 120.570 -0.086 0.000 2.683 84 I HA 0.049 4.219 4.170 0.000 0.000 0.286 84 I C 0.931 176.954 176.117 -0.157 0.000 1.175 84 I CA 0.202 61.383 61.300 -0.199 0.000 1.429 84 I CB 0.152 37.975 38.000 -0.295 0.000 1.371 84 I HN 0.813 nan 8.210 nan 0.000 0.569 85 A N 9.000 131.710 122.820 -0.183 0.000 2.511 85 A HA 0.360 4.680 4.320 0.000 0.000 0.242 85 A C -2.036 175.498 177.584 -0.085 0.000 1.069 85 A CA -0.820 51.144 52.037 -0.121 0.000 0.763 85 A CB -0.738 18.189 19.000 -0.122 0.000 1.001 85 A HN 0.533 nan 8.150 nan 0.000 0.498 86 P HA 0.012 nan 4.420 nan 0.000 0.267 86 P C 0.764 178.054 177.300 -0.016 0.000 1.200 86 P CA -0.073 63.013 63.100 -0.024 0.000 0.772 86 P CB 0.526 32.215 31.700 -0.018 0.000 0.855 87 E N 1.898 122.100 120.200 0.003 0.000 2.204 87 E HA -0.232 4.118 4.350 0.000 0.000 0.195 87 E C 0.986 177.591 176.600 0.009 0.000 0.990 87 E CA 1.189 57.597 56.400 0.013 0.000 0.821 87 E CB -0.002 29.716 29.700 0.030 0.000 0.750 87 E HN 0.539 nan 8.360 nan 0.000 0.477 88 D N -0.628 119.775 120.400 0.005 0.000 2.349 88 D HA -0.096 4.544 4.640 0.000 0.000 0.224 88 D C 1.346 177.648 176.300 0.002 0.000 1.029 88 D CA 0.170 54.173 54.000 0.005 0.000 0.879 88 D CB -0.069 40.734 40.800 0.005 0.000 0.906 88 D HN 0.120 nan 8.370 nan 0.000 0.528 89 R N -0.069 120.429 120.500 -0.003 0.000 2.397 89 R HA 0.326 4.666 4.340 0.000 0.000 0.241 89 R C 0.402 176.699 176.300 -0.004 0.000 0.914 89 R CA -0.215 55.882 56.100 -0.005 0.000 1.071 89 R CB 0.949 31.243 30.300 -0.011 0.000 1.116 89 R HN 0.181 nan 8.270 nan 0.000 0.524 90 I N 3.089 123.656 120.570 -0.005 0.000 2.352 90 I HA 0.188 4.358 4.170 0.000 0.000 0.290 90 I C -2.086 174.037 176.117 0.010 0.000 1.036 90 I CA -2.171 59.128 61.300 -0.002 0.000 1.336 90 I CB 0.834 38.832 38.000 -0.003 0.000 1.407 90 I HN -0.266 nan 8.210 nan 0.000 0.497 91 P HA 0.072 nan 4.420 nan 0.000 0.272 91 P C 0.493 177.806 177.300 0.021 0.000 1.254 91 P CA -0.306 62.806 63.100 0.019 0.000 0.795 91 P CB 0.747 32.461 31.700 0.023 0.000 1.022 92 E N 0.244 120.456 120.200 0.020 0.000 2.028 92 E HA -0.180 4.170 4.350 0.000 0.000 0.190 92 E C 1.671 178.285 176.600 0.023 0.000 0.984 92 E CA 1.319 57.731 56.400 0.020 0.000 0.800 92 E CB -0.227 29.483 29.700 0.017 0.000 0.758 92 E HN 0.464 nan 8.360 nan 0.000 0.448 93 E N 1.398 121.612 120.200 0.023 0.000 2.086 93 E HA -0.216 4.134 4.350 0.000 0.000 0.205 93 E C 2.089 178.707 176.600 0.030 0.000 1.027 93 E CA 0.991 57.405 56.400 0.024 0.000 0.830 93 E CB -0.374 29.341 29.700 0.025 0.000 0.751 93 E HN 0.170 nan 8.360 nan 0.000 0.456 94 L N 0.353 121.596 121.223 0.033 0.000 2.046 94 L HA -0.240 4.100 4.340 0.000 0.000 0.208 94 L C 2.168 179.065 176.870 0.045 0.000 1.077 94 L CA 1.463 56.327 54.840 0.039 0.000 0.747 94 L CB -0.179 41.901 42.059 0.034 0.000 0.896 94 L HN 0.150 nan 8.230 nan 0.000 0.432 95 K N -0.407 120.017 120.400 0.040 0.000 2.044 95 K HA -0.214 4.106 4.320 0.000 0.000 0.210 95 K C 1.900 178.530 176.600 0.049 0.000 1.049 95 K CA 1.580 57.895 56.287 0.047 0.000 0.927 95 K CB -0.115 32.408 32.500 0.038 0.000 0.713 95 K HN 0.334 nan 8.250 nan 0.000 0.443 96 E N 0.841 121.062 120.200 0.036 0.000 2.153 96 E HA -0.202 4.148 4.350 0.000 0.000 0.194 96 E C 1.827 178.443 176.600 0.027 0.000 0.988 96 E CA 1.166 57.583 56.400 0.027 0.000 0.811 96 E CB -0.043 29.667 29.700 0.017 0.000 0.746 96 E HN 0.458 nan 8.360 nan 0.000 0.466 97 E N 0.279 120.501 120.200 0.036 0.000 2.208 97 E HA -0.064 4.286 4.350 0.000 0.000 0.193 97 E C 2.162 178.798 176.600 0.061 0.000 0.988 97 E CA 0.388 56.810 56.400 0.037 0.000 0.828 97 E CB -0.028 29.700 29.700 0.045 0.000 0.763 97 E HN 0.249 nan 8.360 nan 0.000 0.478 98 I N 0.383 121.007 120.570 0.089 0.000 2.353 98 I HA -0.074 4.096 4.170 0.000 0.000 0.248 98 I C 1.521 177.743 176.117 0.175 0.000 1.119 98 I CA 0.790 62.174 61.300 0.139 0.000 1.417 98 I CB -0.474 37.629 38.000 0.171 0.000 1.078 98 I HN 0.168 nan 8.210 nan 0.000 0.421 99 G N 0.881 109.765 108.800 0.141 0.000 2.562 99 G HA2 -0.264 3.696 3.960 0.000 0.000 0.250 99 G HA3 -0.264 3.696 3.960 0.000 0.000 0.250 99 G C -0.277 174.710 174.900 0.144 0.000 1.269 99 G CA -0.043 45.170 45.100 0.188 0.000 0.919 99 G HN 0.260 nan 8.290 nan 0.000 0.574 100 D N 1.006 121.504 120.400 0.162 0.000 2.943 100 D HA 0.414 5.054 4.640 0.000 0.000 0.249 100 D C 0.243 176.444 176.300 -0.164 0.000 1.231 100 D CA 0.169 54.171 54.000 0.004 0.000 0.979 100 D CB 0.541 41.353 40.800 0.019 0.000 1.053 100 D HN 0.370 nan 8.370 nan 0.000 0.504 101 V N 1.579 121.351 119.914 -0.236 0.000 2.394 101 V HA 0.144 4.264 4.120 0.000 0.000 0.282 101 V C -0.174 175.607 176.094 -0.522 0.000 1.031 101 V CA -0.847 61.130 62.300 -0.538 0.000 0.881 101 V CB 1.609 32.931 31.823 -0.835 0.000 0.982 101 V HN 0.255 nan 8.190 nan 0.000 0.451 102 Y N 5.535 125.497 120.300 -0.562 0.000 2.880 102 Y HA 0.460 5.010 4.550 0.000 0.000 0.329 102 Y C -0.009 175.700 175.900 -0.318 0.000 1.156 102 Y CA -1.111 56.783 58.100 -0.343 0.000 1.348 102 Y CB 0.068 38.405 38.460 -0.205 0.000 1.280 102 Y HN 0.592 nan 8.280 nan 0.000 0.516 103 F N 3.563 123.421 119.950 -0.154 0.000 2.590 103 F HA 0.021 4.548 4.527 0.000 0.000 0.389 103 F C 0.351 175.939 175.800 -0.353 0.000 1.049 103 F CA 0.411 58.310 58.000 -0.170 0.000 1.199 103 F CB 0.297 39.258 39.000 -0.066 0.000 1.058 103 F HN 0.408 nan 8.300 nan 0.000 0.556 104 Q N 5.360 125.077 119.800 -0.138 0.000 2.348 104 Q HA 0.485 4.825 4.340 0.000 0.000 0.271 104 Q C -2.619 173.397 176.000 0.027 0.000 1.067 104 Q CA -2.435 53.261 55.803 -0.177 0.000 0.839 104 Q CB 2.125 30.710 28.738 -0.254 0.000 1.354 104 Q HN 0.276 nan 8.270 nan 0.000 0.447 105 P HA -0.002 nan 4.420 nan 0.000 0.281 105 P C -0.468 176.915 177.300 0.138 0.000 1.249 105 P CA -0.309 62.853 63.100 0.103 0.000 0.810 105 P CB 0.769 32.514 31.700 0.075 0.000 1.008 106 Y N 1.416 121.751 120.300 0.058 0.000 2.352 106 Y HA 0.104 4.654 4.550 0.000 0.000 0.292 106 Y C 1.272 177.211 175.900 0.066 0.000 1.136 106 Y CA 2.191 60.333 58.100 0.071 0.000 1.227 106 Y CB -0.176 38.328 38.460 0.074 0.000 0.991 106 Y HN 0.615 nan 8.280 nan 0.000 0.545 107 G N -0.776 108.112 108.800 0.146 0.000 2.506 107 G HA2 0.265 4.225 3.960 0.000 0.000 0.292 107 G HA3 0.265 4.225 3.960 0.000 0.000 0.292 107 G C -1.526 173.419 174.900 0.075 0.000 1.425 107 G CA -0.681 44.467 45.100 0.080 0.000 0.788 107 G HN 0.130 nan 8.290 nan 0.000 0.490 108 E N -0.355 119.877 120.200 0.053 0.000 2.452 108 E HA 0.262 4.612 4.350 0.000 0.000 0.261 108 E C 0.592 177.223 176.600 0.051 0.000 0.987 108 E CA 0.821 57.247 56.400 0.044 0.000 0.926 108 E CB 0.776 30.496 29.700 0.033 0.000 0.934 108 E HN 0.851 nan 8.360 nan 0.000 0.452 109 D N 1.631 122.056 120.400 0.042 0.000 2.808 109 D HA -0.302 4.338 4.640 0.000 0.000 0.195 109 D C -0.363 175.967 176.300 0.050 0.000 1.057 109 D CA 2.083 56.106 54.000 0.039 0.000 1.026 109 D CB -1.298 39.521 40.800 0.032 0.000 1.115 109 D HN 0.633 nan 8.370 nan 0.000 0.421 110 K N 0.651 121.094 120.400 0.072 0.000 3.000 110 K HA 0.073 4.393 4.320 0.000 0.000 0.265 110 K C 0.260 176.912 176.600 0.087 0.000 1.260 110 K CA 0.254 56.594 56.287 0.089 0.000 1.209 110 K CB 0.083 32.667 32.500 0.140 0.000 1.484 110 K HN 0.331 nan 8.250 nan 0.000 0.283 111 D N 1.183 121.620 120.400 0.063 0.000 2.312 111 D HA -0.117 4.523 4.640 0.000 0.000 0.211 111 D C 1.215 177.553 176.300 0.062 0.000 0.964 111 D CA 0.900 54.934 54.000 0.057 0.000 0.877 111 D CB 0.286 41.107 40.800 0.035 0.000 0.924 111 D HN 0.473 nan 8.370 nan 0.000 0.515 112 N N 0.699 119.437 118.700 0.063 0.000 2.373 112 N HA -0.050 4.690 4.740 0.000 0.000 0.181 112 N C 0.617 176.152 175.510 0.042 0.000 1.082 112 N CA 0.048 53.137 53.050 0.064 0.000 0.885 112 N CB 0.087 38.617 38.487 0.071 0.000 0.977 112 N HN 0.150 nan 8.380 nan 0.000 0.462 113 I N 1.719 122.323 120.570 0.056 0.000 2.291 113 I HA 0.206 4.376 4.170 0.000 0.000 0.290 113 I C -0.709 175.482 176.117 0.124 0.000 1.050 113 I CA -0.757 60.573 61.300 0.049 0.000 1.245 113 I CB 1.442 39.444 38.000 0.004 0.000 1.405 113 I HN -0.259 nan 8.210 nan 0.000 0.478 114 V N 7.772 127.761 119.914 0.125 0.000 2.350 114 V HA 0.392 4.512 4.120 0.000 0.000 0.285 114 V C 0.287 176.550 176.094 0.281 0.000 1.014 114 V CA -0.510 61.921 62.300 0.218 0.000 0.831 114 V CB 1.667 33.651 31.823 0.267 0.000 1.000 114 V HN 0.534 nan 8.190 nan 0.000 0.433 115 I N 4.410 125.147 120.570 0.278 0.000 2.519 115 I HA 0.353 4.523 4.170 0.000 0.000 0.287 115 I C -0.390 175.857 176.117 0.216 0.000 1.047 115 I CA -0.178 61.276 61.300 0.257 0.000 1.381 115 I CB 1.767 39.904 38.000 0.228 0.000 1.417 115 I HN 0.303 nan 8.210 nan 0.000 0.540 116 V N 6.286 126.314 119.914 0.191 0.000 2.445 116 V HA 0.348 4.469 4.120 0.000 0.000 0.283 116 V C 0.601 176.722 176.094 0.045 0.000 1.014 116 V CA -0.459 61.877 62.300 0.059 0.000 0.852 116 V CB 1.310 33.151 31.823 0.030 0.000 1.021 116 V HN 0.938 nan 8.190 nan 0.000 0.435 117 G N 5.880 114.701 108.800 0.036 0.000 2.631 117 G HA2 0.355 4.316 3.960 0.000 0.000 0.271 117 G HA3 0.355 4.316 3.960 0.000 0.000 0.271 117 G C -2.527 172.389 174.900 0.025 0.000 1.302 117 G CA -1.075 44.075 45.100 0.083 0.000 1.002 117 G HN 0.524 nan 8.290 nan 0.000 0.519 118 P HA 0.155 nan 4.420 nan 0.000 0.260 118 P C -0.607 176.668 177.300 -0.042 0.000 1.172 118 P CA 0.623 63.754 63.100 0.051 0.000 0.760 118 P CB 0.311 32.059 31.700 0.080 0.000 0.773 119 L N 6.214 127.408 121.223 -0.048 0.000 2.401 119 L HA 0.462 4.802 4.340 0.000 0.000 0.266 119 L C -2.244 174.663 176.870 0.062 0.000 0.991 119 L CA -2.726 52.039 54.840 -0.126 0.000 0.818 119 L CB 2.396 44.211 42.059 -0.407 0.000 1.321 119 L HN 0.179 nan 8.230 nan 0.000 0.413 120 P HA -0.046 nan 4.420 nan 0.000 0.258 120 P C 0.770 178.230 177.300 0.267 0.000 1.187 120 P CA 0.232 63.446 63.100 0.191 0.000 0.767 120 P CB 0.639 32.453 31.700 0.190 0.000 0.770 121 G N 3.262 112.221 108.800 0.264 0.000 2.653 121 G HA2 -0.182 3.778 3.960 0.000 0.000 0.212 121 G HA3 -0.182 3.778 3.960 0.000 0.000 0.212 121 G C 0.958 176.012 174.900 0.256 0.000 1.138 121 G CA 0.211 45.535 45.100 0.374 0.000 0.782 121 G HN 0.534 nan 8.290 nan 0.000 0.535 122 E N -0.872 119.427 120.200 0.164 0.000 2.447 122 E HA 0.046 4.396 4.350 0.000 0.000 0.204 122 E C 1.755 178.342 176.600 -0.022 0.000 0.977 122 E CA 0.178 56.604 56.400 0.043 0.000 0.950 122 E CB 0.328 30.058 29.700 0.050 0.000 0.975 122 E HN 0.374 nan 8.360 nan 0.000 0.496 123 Q N -0.836 118.950 119.800 -0.024 0.000 2.281 123 Q HA 0.125 4.466 4.340 0.000 0.000 0.215 123 Q C -0.077 175.611 176.000 -0.520 0.000 0.867 123 Q CA 0.348 55.989 55.803 -0.270 0.000 0.940 123 Q CB 0.586 29.110 28.738 -0.357 0.000 1.111 123 Q HN 0.233 nan 8.270 nan 0.000 0.513 124 Y N -0.096 120.220 120.300 0.025 0.000 2.698 124 Y HA 0.221 4.771 4.550 0.000 0.000 0.261 124 Y C 1.246 177.179 175.900 0.054 0.000 1.104 124 Y CA -0.462 57.657 58.100 0.031 0.000 1.145 124 Y CB 0.715 39.189 38.460 0.023 0.000 1.191 124 Y HN -0.000 nan 8.280 nan 0.000 0.564 125 Q N 1.506 121.364 119.800 0.097 0.000 2.173 125 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 125 Q C 0.234 176.289 176.000 0.092 0.000 0.989 125 Q CA 1.681 57.520 55.803 0.060 0.000 0.872 125 Q CB 0.010 28.718 28.738 -0.049 0.000 0.909 125 Q HN 0.707 nan 8.270 nan 0.000 0.420 126 E N -0.390 119.863 120.200 0.089 0.000 2.234 126 E HA 0.574 4.924 4.350 0.000 0.000 0.266 126 E C -1.047 175.653 176.600 0.167 0.000 0.877 126 E CA -0.449 56.022 56.400 0.120 0.000 0.758 126 E CB 1.517 31.266 29.700 0.082 0.000 1.170 126 E HN -0.036 nan 8.360 nan 0.000 0.415 127 I N 3.022 123.721 120.570 0.216 0.000 2.339 127 I HA 0.248 4.418 4.170 0.000 0.000 0.290 127 I C -0.610 175.637 176.117 0.217 0.000 0.994 127 I CA -1.313 60.110 61.300 0.205 0.000 1.191 127 I CB 1.782 39.881 38.000 0.165 0.000 1.343 127 I HN 0.413 nan 8.210 nan 0.000 0.458 128 V N 7.025 127.025 119.914 0.143 0.000 2.383 128 V HA 0.302 4.422 4.120 0.000 0.000 0.275 128 V C -0.393 175.784 176.094 0.138 0.000 1.036 128 V CA -0.331 62.080 62.300 0.184 0.000 0.889 128 V CB 0.751 32.657 31.823 0.139 0.000 0.985 128 V HN 0.351 nan 8.190 nan 0.000 0.459 129 F N 6.970 126.999 119.950 0.132 0.000 2.411 129 F HA 0.494 5.021 4.527 0.000 0.000 0.352 129 F C -2.072 173.615 175.800 -0.189 0.000 1.123 129 F CA -2.735 55.255 58.000 -0.017 0.000 1.044 129 F CB 1.888 40.866 39.000 -0.036 0.000 1.135 129 F HN 0.305 nan 8.300 nan 0.000 0.461 130 P HA 0.204 nan 4.420 nan 0.000 0.291 130 P C -0.903 176.202 177.300 -0.324 0.000 1.340 130 P CA -0.190 62.780 63.100 -0.217 0.000 0.799 130 P CB 1.767 33.364 31.700 -0.171 0.000 0.917 131 V N 5.627 125.247 119.914 -0.490 0.000 2.628 131 V HA 0.569 4.689 4.120 0.000 0.000 0.306 131 V C -1.124 174.706 176.094 -0.440 0.000 1.045 131 V CA -1.271 60.726 62.300 -0.505 0.000 0.905 131 V CB 1.913 33.440 31.823 -0.494 0.000 0.997 131 V HN 0.328 nan 8.190 nan 0.000 0.436 132 L N 6.565 127.684 121.223 -0.173 0.000 2.280 132 L HA 0.673 5.013 4.340 0.000 0.000 0.287 132 L C 0.455 177.280 176.870 -0.075 0.000 1.023 132 L CA 0.335 55.130 54.840 -0.075 0.000 0.819 132 L CB 1.630 43.640 42.059 -0.081 0.000 1.212 132 L HN 0.981 nan 8.230 nan 0.000 0.420 133 S N 6.311 121.999 115.700 -0.021 0.000 2.564 133 S HA 0.547 5.017 4.470 0.000 0.000 0.278 133 S C -2.315 172.022 174.600 -0.440 0.000 1.333 133 S CA -0.879 57.064 58.200 -0.428 0.000 1.048 133 S CB 0.392 63.513 63.200 -0.132 0.000 0.900 133 S HN 0.609 nan 8.310 nan 0.000 0.505 134 P HA 0.359 nan 4.420 nan 0.000 0.297 134 P C -0.960 176.175 177.300 -0.275 0.000 1.303 134 P CA -0.620 62.252 63.100 -0.379 0.000 0.753 134 P CB 0.287 31.753 31.700 -0.390 0.000 1.281 135 N N -0.926 117.637 118.700 -0.228 0.000 2.594 135 N HA 0.268 5.008 4.740 0.000 0.000 0.280 135 N C -2.323 173.032 175.510 -0.259 0.000 1.156 135 N CA -2.253 50.677 53.050 -0.201 0.000 0.831 135 N CB 0.644 39.065 38.487 -0.110 0.000 1.379 135 N HN -0.057 nan 8.380 nan 0.000 0.536 136 P HA -0.138 nan 4.420 nan 0.000 0.217 136 P C 0.965 178.102 177.300 -0.272 0.000 1.148 136 P CA 1.476 64.288 63.100 -0.481 0.000 0.834 136 P CB 0.299 31.451 31.700 -0.912 0.000 0.783 137 A N 0.210 122.932 122.820 -0.162 0.000 1.940 137 A HA -0.190 4.130 4.320 0.000 0.000 0.219 137 A C 1.310 178.855 177.584 -0.064 0.000 1.176 137 A CA 2.125 54.127 52.037 -0.057 0.000 0.631 137 A CB -1.264 17.740 19.000 0.007 0.000 0.814 137 A HN 0.433 nan 8.150 nan 0.000 0.446 138 N N -1.507 117.141 118.700 -0.086 0.000 2.517 138 N HA 0.326 5.066 4.740 0.000 0.000 0.285 138 N C -1.219 174.237 175.510 -0.091 0.000 1.528 138 N CA -0.064 52.943 53.050 -0.072 0.000 0.892 138 N CB 0.558 39.016 38.487 -0.049 0.000 1.356 138 N HN 0.096 nan 8.380 nan 0.000 0.495 139 D N 0.026 120.349 120.400 -0.129 0.000 2.452 139 D HA 0.209 4.849 4.640 0.000 0.000 0.226 139 D C -0.112 176.078 176.300 -0.183 0.000 1.366 139 D CA -0.318 53.602 54.000 -0.134 0.000 0.986 139 D CB 1.368 42.086 40.800 -0.136 0.000 1.420 139 D HN -0.111 nan 8.370 nan 0.000 0.583 140 K N 1.197 121.512 120.400 -0.141 0.000 2.504 140 K HA 0.134 4.454 4.320 0.000 0.000 0.195 140 K C 1.054 177.542 176.600 -0.186 0.000 1.036 140 K CA 0.441 56.632 56.287 -0.160 0.000 0.984 140 K CB -0.059 32.400 32.500 -0.070 0.000 0.788 140 K HN 0.486 nan 8.250 nan 0.000 0.488 141 N N 0.291 118.903 118.700 -0.148 0.000 2.338 141 N HA 0.076 4.816 4.740 0.000 0.000 0.251 141 N C -0.769 174.680 175.510 -0.101 0.000 1.199 141 N CA -0.161 52.853 53.050 -0.061 0.000 0.879 141 N CB 0.713 39.216 38.487 0.027 0.000 1.159 141 N HN -0.094 nan 8.380 nan 0.000 0.514 142 I N 1.499 121.895 120.570 -0.290 0.000 2.436 142 I HA 0.358 4.528 4.170 0.000 0.000 0.289 142 I C -0.681 175.159 176.117 -0.462 0.000 1.010 142 I CA -0.609 60.538 61.300 -0.256 0.000 1.098 142 I CB 1.105 38.956 38.000 -0.248 0.000 1.266 142 I HN 0.106 nan 8.210 nan 0.000 0.434 143 H N 4.640 123.663 119.070 -0.078 0.000 2.768 143 H HA 0.496 5.052 4.556 0.000 0.000 0.371 143 H C -0.621 174.735 175.328 0.046 0.000 1.151 143 H CA -0.485 55.530 56.048 -0.056 0.000 1.165 143 H CB 1.784 31.596 29.762 0.082 0.000 1.722 143 H HN 0.280 nan 8.280 nan 0.000 0.543 144 F N 1.266 121.374 119.950 0.263 0.000 2.589 144 F HA 0.359 4.886 4.527 0.000 0.000 0.352 144 F C 1.497 177.420 175.800 0.204 0.000 1.168 144 F CA 1.759 59.887 58.000 0.213 0.000 1.353 144 F CB 0.403 39.477 39.000 0.123 0.000 1.116 144 F HN 0.765 nan 8.300 nan 0.000 0.608 145 G N 1.676 110.682 108.800 0.344 0.000 2.356 145 G HA2 0.154 4.114 3.960 0.000 0.000 0.288 145 G HA3 0.154 4.114 3.960 0.000 0.000 0.288 145 G C -2.035 172.747 174.900 -0.197 0.000 1.302 145 G CA -1.179 43.913 45.100 -0.013 0.000 0.887 145 G HN 0.611 nan 8.290 nan 0.000 0.521 146 K N 0.111 120.240 120.400 -0.452 0.000 2.235 146 K HA 0.697 5.017 4.320 0.000 0.000 0.266 146 K C -1.401 174.854 176.600 -0.575 0.000 0.980 146 K CA -0.652 55.431 56.287 -0.340 0.000 0.849 146 K CB 0.944 33.330 32.500 -0.190 0.000 1.098 146 K HN 0.482 nan 8.250 nan 0.000 0.445 147 Y N 0.254 120.521 120.300 -0.054 0.000 2.545 147 Y HA 0.265 4.815 4.550 0.000 0.000 0.348 147 Y C 0.245 176.048 175.900 -0.161 0.000 1.002 147 Y CA -0.931 57.116 58.100 -0.088 0.000 1.039 147 Y CB 2.210 40.618 38.460 -0.087 0.000 1.271 147 Y HN 0.456 nan 8.280 nan 0.000 0.467 148 S N 0.820 116.507 115.700 -0.022 0.000 2.585 148 S HA 0.474 4.944 4.470 0.000 0.000 0.273 148 S C -0.689 173.696 174.600 -0.359 0.000 1.339 148 S CA -0.601 57.468 58.200 -0.217 0.000 1.028 148 S CB 0.798 63.827 63.200 -0.285 0.000 0.906 148 S HN 0.345 nan 8.310 nan 0.000 0.528 149 V N 3.783 123.441 119.914 -0.428 0.000 2.483 149 V HA 0.333 4.453 4.120 0.000 0.000 0.297 149 V C -0.728 175.099 176.094 -0.446 0.000 1.027 149 V CA -0.751 61.308 62.300 -0.402 0.000 0.855 149 V CB 1.391 33.069 31.823 -0.242 0.000 0.995 149 V HN 0.829 nan 8.190 nan 0.000 0.424 150 H N 3.345 122.369 119.070 -0.075 0.000 2.463 150 H HA 0.746 5.302 4.556 0.000 0.000 0.332 150 H C -0.817 174.471 175.328 -0.067 0.000 1.127 150 H CA -0.583 55.428 56.048 -0.060 0.000 1.238 150 H CB 2.353 32.086 29.762 -0.049 0.000 1.478 150 H HN 0.379 nan 8.280 nan 0.000 0.499 151 V N 1.351 121.304 119.914 0.065 0.000 2.638 151 V HA 0.518 4.638 4.120 0.000 0.000 0.306 151 V C 0.332 176.452 176.094 0.044 0.000 1.052 151 V CA -0.916 61.394 62.300 0.017 0.000 0.885 151 V CB 2.176 33.981 31.823 -0.029 0.000 0.999 151 V HN 0.976 nan 8.190 nan 0.000 0.424 152 G N 2.057 110.925 108.800 0.112 0.000 2.644 152 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 152 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 152 G C -0.295 174.771 174.900 0.277 0.000 1.395 152 G CA -0.339 44.919 45.100 0.262 0.000 0.964 152 G HN 1.068 nan 8.290 nan 0.000 0.511 153 G N 1.123 109.963 108.800 0.066 0.000 2.461 153 G HA2 0.559 4.519 3.960 0.000 0.000 0.323 153 G HA3 0.559 4.519 3.960 0.000 0.000 0.323 153 G C -0.903 174.096 174.900 0.164 0.000 1.229 153 G CA -0.697 44.471 45.100 0.113 0.000 0.941 153 G HN 0.628 nan 8.290 nan 0.000 0.477 154 N N 0.679 119.490 118.700 0.185 0.000 2.240 154 N HA 0.489 5.229 4.740 0.000 0.000 0.302 154 N C -0.776 174.755 175.510 0.036 0.000 1.106 154 N CA -0.692 52.418 53.050 0.100 0.000 0.778 154 N CB 2.527 40.938 38.487 -0.126 0.000 1.431 154 N HN 0.606 nan 8.380 nan 0.000 0.479 155 R N 1.972 122.483 120.500 0.019 0.000 2.686 155 R HA 0.721 5.061 4.340 0.000 0.000 0.286 155 R C -0.048 176.209 176.300 -0.072 0.000 0.969 155 R CA -0.122 55.948 56.100 -0.049 0.000 0.898 155 R CB 0.346 30.581 30.300 -0.108 0.000 1.183 155 R HN 0.669 nan 8.270 nan 0.000 0.456 156 G N 2.209 110.951 108.800 -0.097 0.000 2.730 156 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 156 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 156 G C -1.031 173.903 174.900 0.056 0.000 1.343 156 G CA -0.671 44.393 45.100 -0.060 0.000 0.826 156 G HN 0.749 nan 8.290 nan 0.000 0.582 157 R N 0.232 120.733 120.500 0.002 0.000 2.734 157 R HA 0.439 4.779 4.340 0.000 0.000 0.266 157 R C 1.483 177.672 176.300 -0.185 0.000 1.044 157 R CA 0.464 56.533 56.100 -0.052 0.000 1.128 157 R CB 0.319 30.587 30.300 -0.055 0.000 1.010 157 R HN 0.950 nan 8.270 nan 0.000 0.461 158 G N 0.563 109.089 108.800 -0.457 0.000 2.489 158 G HA2 0.041 4.001 3.960 0.000 0.000 0.271 158 G HA3 0.041 4.001 3.960 0.000 0.000 0.271 158 G C 0.017 174.617 174.900 -0.501 0.000 1.427 158 G CA -0.140 44.452 45.100 -0.846 0.000 1.057 158 G HN 0.521 nan 8.290 nan 0.000 0.532 159 Q N -2.491 117.021 119.800 -0.481 0.000 2.254 159 Q HA 0.292 4.632 4.340 0.000 0.000 0.259 159 Q C -0.190 175.592 176.000 -0.364 0.000 0.815 159 Q CA 0.130 55.723 55.803 -0.350 0.000 0.961 159 Q CB 1.697 30.285 28.738 -0.250 0.000 1.140 159 Q HN 0.266 nan 8.270 nan 0.000 0.502 160 V N 0.879 120.550 119.914 -0.405 0.000 2.638 160 V HA 0.432 4.552 4.120 0.000 0.000 0.306 160 V C -1.005 174.827 176.094 -0.437 0.000 1.052 160 V CA -1.157 60.941 62.300 -0.337 0.000 0.885 160 V CB 1.362 33.072 31.823 -0.190 0.000 0.999 160 V HN 0.086 nan 8.190 nan 0.000 0.424 161 Y N 3.788 123.949 120.300 -0.232 0.000 2.316 161 Y HA 0.280 4.830 4.550 0.000 0.000 0.324 161 Y C -1.166 174.470 175.900 -0.439 0.000 1.267 161 Y CA -1.572 56.275 58.100 -0.422 0.000 1.311 161 Y CB 0.770 39.019 38.460 -0.352 0.000 1.267 161 Y HN 0.440 nan 8.280 nan 0.000 0.516 162 P HA -0.230 nan 4.420 nan 0.000 0.218 162 P C 1.303 178.465 177.300 -0.230 0.000 1.146 162 P CA 2.424 65.281 63.100 -0.404 0.000 0.820 162 P CB -0.135 31.206 31.700 -0.598 0.000 0.778 163 T N -5.749 108.697 114.554 -0.180 0.000 3.023 163 T HA 0.183 4.533 4.350 0.000 0.000 0.266 163 T C 1.635 176.293 174.700 -0.071 0.000 1.093 163 T CA 1.044 63.079 62.100 -0.109 0.000 1.129 163 T CB -0.712 68.100 68.868 -0.093 0.000 0.899 163 T HN 0.256 nan 8.240 nan 0.000 0.491 164 G N 1.680 110.444 108.800 -0.061 0.000 2.184 164 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 164 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 164 G C -0.201 174.688 174.900 -0.019 0.000 0.995 164 G CA -0.055 45.017 45.100 -0.047 0.000 0.651 164 G HN 0.896 nan 8.290 nan 0.000 0.511 165 E N 1.337 121.550 120.200 0.022 0.000 2.277 165 E HA 0.589 4.939 4.350 0.000 0.000 0.274 165 E C -0.128 176.513 176.600 0.069 0.000 1.022 165 E CA -0.847 55.586 56.400 0.055 0.000 0.853 165 E CB 1.560 31.307 29.700 0.078 0.000 1.086 165 E HN 0.061 nan 8.360 nan 0.000 0.397 166 K N 1.392 121.814 120.400 0.036 0.000 2.336 166 K HA 0.058 4.378 4.320 0.000 0.000 0.262 166 K C 0.532 177.153 176.600 0.035 0.000 0.992 166 K CA 0.069 56.342 56.287 -0.024 0.000 0.927 166 K CB 0.904 33.379 32.500 -0.043 0.000 0.956 166 K HN 0.772 nan 8.250 nan 0.000 0.495 167 S N 0.315 115.953 115.700 -0.104 0.000 2.738 167 S HA 0.123 4.593 4.470 0.000 0.000 0.284 167 S C 0.843 175.494 174.600 0.085 0.000 1.146 167 S CA -0.627 57.554 58.200 -0.032 0.000 0.997 167 S CB 0.740 63.753 63.200 -0.313 0.000 1.081 167 S HN 0.665 nan 8.310 nan 0.000 0.553 168 N N 0.150 118.931 118.700 0.135 0.000 2.434 168 N HA -0.026 4.714 4.740 0.000 0.000 0.196 168 N C -0.177 175.397 175.510 0.107 0.000 1.183 168 N CA 0.080 53.238 53.050 0.180 0.000 0.849 168 N CB -0.804 37.777 38.487 0.157 0.000 0.992 168 N HN 0.555 nan 8.380 nan 0.000 0.460 169 N N 0.696 119.402 118.700 0.009 0.000 2.908 169 N HA 0.108 4.848 4.740 0.000 0.000 0.316 169 N C -1.211 174.247 175.510 -0.087 0.000 1.619 169 N CA -0.473 52.557 53.050 -0.033 0.000 1.045 169 N CB -0.270 38.179 38.487 -0.063 0.000 1.357 169 N HN 0.454 nan 8.380 nan 0.000 0.501 170 N N -1.479 117.159 118.700 -0.104 0.000 3.517 170 N HA 0.350 5.090 4.740 0.000 0.000 0.329 170 N C -1.336 174.039 175.510 -0.224 0.000 1.569 170 N CA -0.721 52.220 53.050 -0.182 0.000 0.852 170 N CB 0.884 39.221 38.487 -0.250 0.000 1.955 170 N HN -0.138 nan 8.380 nan 0.000 0.555 171 L N -1.004 120.052 121.223 -0.280 0.000 2.416 171 L HA 0.517 4.857 4.340 0.000 0.000 0.262 171 L C -0.984 175.600 176.870 -0.475 0.000 1.093 171 L CA -0.570 54.136 54.840 -0.223 0.000 0.801 171 L CB 0.490 42.475 42.059 -0.123 0.000 1.191 171 L HN 0.543 nan 8.230 nan 0.000 0.459 172 Y N -0.338 119.949 120.300 -0.022 0.000 2.354 172 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 172 Y C 0.284 176.175 175.900 -0.015 0.000 1.011 172 Y CA -0.778 57.312 58.100 -0.017 0.000 1.099 172 Y CB 2.016 40.467 38.460 -0.014 0.000 1.179 172 Y HN 0.608 nan 8.280 nan 0.000 0.442 173 S N 1.755 117.522 115.700 0.112 0.000 2.623 173 S HA 0.891 5.362 4.470 0.000 0.000 0.278 173 S C -0.030 174.611 174.600 0.069 0.000 1.148 173 S CA -0.647 57.591 58.200 0.063 0.000 1.028 173 S CB 1.113 64.329 63.200 0.028 0.000 1.145 173 S HN 0.738 nan 8.310 nan 0.000 0.523 174 A N -0.550 122.296 122.820 0.042 0.000 2.312 174 A HA 0.805 5.125 4.320 0.000 0.000 0.328 174 A C 1.047 178.649 177.584 0.030 0.000 1.158 174 A CA -0.419 51.639 52.037 0.035 0.000 0.821 174 A CB 0.543 19.557 19.000 0.024 0.000 1.170 174 A HN 1.249 nan 8.150 nan 0.000 0.490 175 A N 1.805 124.643 122.820 0.029 0.000 1.821 175 A HA 0.426 4.746 4.320 0.000 0.000 0.215 175 A C 1.396 178.990 177.584 0.017 0.000 1.214 175 A CA 1.938 53.990 52.037 0.024 0.000 0.608 175 A CB -0.762 18.252 19.000 0.023 0.000 0.862 175 A HN 1.965 nan 8.150 nan 0.000 0.448 176 A N -2.117 120.712 122.820 0.014 0.000 2.392 176 A HA 0.631 4.951 4.320 0.000 0.000 0.283 176 A C 0.057 177.647 177.584 0.010 0.000 1.197 176 A CA -0.041 52.002 52.037 0.011 0.000 0.895 176 A CB 0.022 19.028 19.000 0.009 0.000 1.400 176 A HN 0.313 nan 8.150 nan 0.000 0.461 177 T N 0.316 114.874 114.554 0.008 0.000 2.907 177 T HA 0.582 4.932 4.350 0.000 0.000 0.298 177 T C 0.403 175.107 174.700 0.007 0.000 1.017 177 T CA 0.842 62.946 62.100 0.007 0.000 1.118 177 T CB 0.793 69.664 68.868 0.005 0.000 0.948 177 T HN 2.068 nan 8.240 nan 0.000 0.531 178 G N 1.466 110.270 108.800 0.007 0.000 2.347 178 G HA2 0.169 4.129 3.960 0.000 0.000 0.477 178 G HA3 0.169 4.129 3.960 0.000 0.000 0.477 178 G C -0.638 174.267 174.900 0.007 0.000 1.349 178 G CA -1.168 43.936 45.100 0.006 0.000 1.000 178 G HN 0.725 nan 8.290 nan 0.000 0.605 179 T N 0.808 115.366 114.554 0.007 0.000 2.834 179 T HA 0.414 4.764 4.350 0.000 0.000 0.298 179 T C 0.960 175.665 174.700 0.008 0.000 0.966 179 T CA 0.232 62.336 62.100 0.007 0.000 1.141 179 T CB 0.989 69.861 68.868 0.006 0.000 0.905 179 T HN 0.753 nan 8.240 nan 0.000 0.535 180 I N 3.351 123.926 120.570 0.009 0.000 2.556 180 I HA 0.115 4.285 4.170 0.000 0.000 0.284 180 I C 1.392 177.515 176.117 0.011 0.000 1.114 180 I CA 0.079 61.386 61.300 0.011 0.000 1.418 180 I CB 0.797 38.805 38.000 0.012 0.000 1.394 180 I HN 0.828 nan 8.210 nan 0.000 0.552 181 S N 6.352 122.058 115.700 0.011 0.000 2.339 181 S HA 0.184 4.654 4.470 0.000 0.000 0.189 181 S C 0.528 175.136 174.600 0.013 0.000 0.966 181 S CA 0.157 58.363 58.200 0.011 0.000 0.925 181 S CB -0.046 63.159 63.200 0.009 0.000 0.890 181 S HN 0.576 nan 8.310 nan 0.000 0.539 182 K N 0.972 121.381 120.400 0.015 0.000 2.270 182 K HA 0.583 4.903 4.320 0.000 0.000 0.255 182 K C -1.352 175.265 176.600 0.028 0.000 0.936 182 K CA -0.666 55.632 56.287 0.019 0.000 0.809 182 K CB 1.163 33.671 32.500 0.013 0.000 1.131 182 K HN 0.519 nan 8.250 nan 0.000 0.427 183 I N 3.944 124.539 120.570 0.041 0.000 2.448 183 I HA 0.339 4.509 4.170 0.000 0.000 0.284 183 I C 0.094 176.262 176.117 0.085 0.000 1.135 183 I CA -0.788 60.554 61.300 0.071 0.000 1.207 183 I CB 0.832 38.880 38.000 0.079 0.000 1.548 183 I HN 0.540 nan 8.210 nan 0.000 0.543 184 A N 4.457 127.304 122.820 0.045 0.000 2.351 184 A HA 0.491 4.811 4.320 0.000 0.000 0.257 184 A C 0.522 178.077 177.584 -0.048 0.000 1.087 184 A CA -0.393 51.646 52.037 0.002 0.000 0.798 184 A CB 0.362 19.352 19.000 -0.016 0.000 1.033 184 A HN 0.723 nan 8.150 nan 0.000 0.488 185 K N 0.959 121.263 120.400 -0.159 0.000 3.122 185 K HA 0.334 4.654 4.320 0.000 0.000 0.193 185 K C -0.173 176.241 176.600 -0.311 0.000 1.141 185 K CA -0.454 55.576 56.287 -0.428 0.000 0.975 185 K CB 0.181 32.209 32.500 -0.786 0.000 1.173 185 K HN 0.743 nan 8.250 nan 0.000 0.546 186 Q N 0.802 120.488 119.800 -0.189 0.000 2.631 186 Q HA 0.197 4.537 4.340 0.000 0.000 0.210 186 Q C -0.487 175.433 176.000 -0.134 0.000 1.094 186 Q CA -0.238 55.487 55.803 -0.129 0.000 1.055 186 Q CB 0.262 28.952 28.738 -0.081 0.000 1.261 186 Q HN 0.583 nan 8.270 nan 0.000 0.615 187 E N -1.569 118.577 120.200 -0.089 0.000 2.407 187 E HA 0.571 4.921 4.350 0.000 0.000 0.279 187 E C -0.794 175.778 176.600 -0.046 0.000 1.012 187 E CA -0.989 55.369 56.400 -0.071 0.000 0.800 187 E CB 0.761 30.418 29.700 -0.072 0.000 1.276 187 E HN 0.704 nan 8.360 nan 0.000 0.452 188 G N 0.381 109.161 108.800 -0.034 0.000 2.509 188 G HA2 0.160 4.121 3.960 0.000 0.000 0.269 188 G HA3 0.160 4.121 3.960 0.000 0.000 0.269 188 G C 0.271 175.158 174.900 -0.021 0.000 1.416 188 G CA -0.069 45.016 45.100 -0.024 0.000 1.052 188 G HN 0.603 nan 8.290 nan 0.000 0.542 189 E N -1.141 119.050 120.200 -0.015 0.000 2.250 189 E HA 0.074 4.424 4.350 0.000 0.000 0.192 189 E C 1.405 178.000 176.600 -0.009 0.000 0.986 189 E CA 1.047 57.440 56.400 -0.012 0.000 0.849 189 E CB 0.159 29.853 29.700 -0.010 0.000 0.797 189 E HN 0.466 nan 8.360 nan 0.000 0.482 190 D N -0.454 119.941 120.400 -0.007 0.000 2.306 190 D HA 0.150 4.790 4.640 0.000 0.000 0.239 190 D C 0.749 177.049 176.300 -0.001 0.000 1.105 190 D CA 1.128 55.126 54.000 -0.003 0.000 0.950 190 D CB -0.923 39.876 40.800 -0.003 0.000 1.036 190 D HN 0.182 nan 8.370 nan 0.000 0.428 191 G N -0.177 108.624 108.800 0.000 0.000 2.614 191 G HA2 0.312 4.272 3.960 0.000 0.000 0.239 191 G HA3 0.312 4.272 3.960 0.000 0.000 0.239 191 G C 0.874 175.774 174.900 -0.001 0.000 1.240 191 G CA 0.273 45.377 45.100 0.006 0.000 0.842 191 G HN 0.277 nan 8.290 nan 0.000 0.584 192 S N -0.023 115.679 115.700 0.005 0.000 2.306 192 S HA 0.110 4.580 4.470 0.000 0.000 0.173 192 S C 0.791 175.380 174.600 -0.018 0.000 1.105 192 S CA 0.446 58.643 58.200 -0.004 0.000 1.383 192 S CB -0.465 62.740 63.200 0.008 0.000 0.808 192 S HN 0.520 nan 8.310 nan 0.000 0.424 193 V N 2.815 122.726 119.914 -0.005 0.000 2.488 193 V HA 0.489 4.609 4.120 0.000 0.000 0.277 193 V C 0.059 176.141 176.094 -0.019 0.000 1.046 193 V CA -0.237 62.046 62.300 -0.028 0.000 0.986 193 V CB 0.373 32.217 31.823 0.035 0.000 0.989 193 V HN 0.483 nan 8.190 nan 0.000 0.475 194 K N 3.110 123.436 120.400 -0.123 0.000 2.433 194 K HA 0.716 5.036 4.320 0.000 0.000 0.252 194 K C -1.906 174.549 176.600 -0.243 0.000 1.015 194 K CA -0.936 55.307 56.287 -0.075 0.000 0.860 194 K CB 2.663 35.121 32.500 -0.069 0.000 1.359 194 K HN 0.560 nan 8.250 nan 0.000 0.452 195 Y N 0.615 120.872 120.300 -0.071 0.000 2.362 195 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 195 Y C -0.496 175.364 175.900 -0.067 0.000 1.083 195 Y CA -0.608 57.453 58.100 -0.064 0.000 1.073 195 Y CB 1.306 39.723 38.460 -0.072 0.000 1.211 195 Y HN 0.288 nan 8.280 nan 0.000 0.433 196 L N 2.917 124.179 121.223 0.064 0.000 2.454 196 L HA 0.761 5.101 4.340 0.000 0.000 0.256 196 L C -0.582 176.316 176.870 0.047 0.000 1.136 196 L CA -0.854 54.006 54.840 0.033 0.000 0.804 196 L CB 1.239 43.301 42.059 0.005 0.000 1.181 196 L HN 0.404 nan 8.230 nan 0.000 0.469 197 V N -0.034 119.895 119.914 0.026 0.000 3.147 197 V HA 0.456 4.576 4.120 0.000 0.000 0.306 197 V C -1.565 174.539 176.094 0.017 0.000 1.209 197 V CA -0.602 61.712 62.300 0.024 0.000 1.023 197 V CB 2.492 34.327 31.823 0.021 0.000 1.059 197 V HN 0.818 nan 8.190 nan 0.000 0.435 198 D N -0.172 120.238 120.400 0.016 0.000 2.599 198 D HA 0.742 5.382 4.640 0.000 0.000 0.252 198 D C -0.507 175.800 176.300 0.012 0.000 1.232 198 D CA -0.319 53.688 54.000 0.012 0.000 0.819 198 D CB 2.104 42.909 40.800 0.010 0.000 1.401 198 D HN 0.398 nan 8.370 nan 0.000 0.429 199 I N 0.112 120.688 120.570 0.010 0.000 3.731 199 I HA 0.519 4.689 4.170 0.000 0.000 0.154 199 I C 0.607 176.728 176.117 0.008 0.000 0.485 199 I CA -0.953 60.353 61.300 0.009 0.000 2.951 199 I CB 0.326 38.332 38.000 0.010 0.000 1.410 199 I HN 0.468 nan 8.210 nan 0.000 0.506 200 K N -0.275 120.129 120.400 0.007 0.000 8.005 200 K HA -0.122 4.198 4.320 0.000 0.000 0.227 200 K C -1.295 175.308 176.600 0.005 0.000 1.605 200 K CA 0.538 56.828 56.287 0.006 0.000 0.933 200 K CB -1.228 31.275 32.500 0.005 0.000 0.492 200 K HN 0.794 nan 8.250 nan 0.000 0.416 201 T N 1.799 116.356 114.554 0.004 0.000 0.544 201 T HA -0.049 4.301 4.350 0.000 0.000 0.774 201 T C -0.770 173.932 174.700 0.004 0.000 0.992 201 T CA 1.570 63.672 62.100 0.004 0.000 4.075 201 T CB -0.647 68.223 68.868 0.004 0.000 2.302 201 T HN 0.691 nan 8.240 nan 0.000 0.398 202 E N -0.540 119.662 120.200 0.003 0.000 9.129 202 E HA -0.117 4.233 4.350 0.000 0.000 0.468 202 E C 0.138 176.740 176.600 0.003 0.000 1.365 202 E CA 0.519 56.921 56.400 0.003 0.000 2.372 202 E CB -0.707 28.994 29.700 0.003 0.000 1.025 202 E HN 1.209 nan 8.360 nan 0.000 0.292 203 S N 0.581 116.282 115.700 0.002 0.000 2.671 203 S HA 0.443 4.913 4.470 0.000 0.000 0.331 203 S C 0.443 175.044 174.600 0.002 0.000 1.182 203 S CA 0.085 58.286 58.200 0.002 0.000 1.276 203 S CB 0.463 63.664 63.200 0.002 0.000 1.360 203 S HN 1.212 nan 8.310 nan 0.000 0.563 204 G N 1.577 110.379 108.800 0.002 0.000 2.453 204 G HA2 0.308 4.268 3.960 0.000 0.000 0.665 204 G HA3 0.308 4.268 3.960 0.000 0.000 0.665 204 G C -0.945 173.957 174.900 0.003 0.000 1.411 204 G CA -0.778 44.324 45.100 0.003 0.000 0.889 204 G HN 0.819 nan 8.290 nan 0.000 0.651 205 E N -1.774 118.428 120.200 0.003 0.000 7.524 205 E HA -0.055 4.295 4.350 0.000 0.000 0.404 205 E C -0.451 176.152 176.600 0.004 0.000 0.526 205 E CA 0.866 57.268 56.400 0.004 0.000 0.977 205 E CB -0.624 29.078 29.700 0.004 0.000 0.947 205 E HN 1.378 nan 8.360 nan 0.000 0.263 206 V N 3.414 123.331 119.914 0.004 0.000 2.465 206 V HA 0.315 4.435 4.120 0.000 0.000 0.263 206 V C 0.154 176.252 176.094 0.005 0.000 0.981 206 V CA -0.535 61.768 62.300 0.005 0.000 0.838 206 V CB 0.922 32.748 31.823 0.004 0.000 1.068 206 V HN 0.467 nan 8.190 nan 0.000 0.458 207 V N 1.082 120.999 119.914 0.007 0.000 2.850 207 V HA 1.049 5.169 4.120 0.000 0.000 0.315 207 V C 0.072 176.171 176.094 0.009 0.000 1.064 207 V CA -0.560 61.745 62.300 0.008 0.000 0.979 207 V CB 2.006 33.834 31.823 0.009 0.000 1.039 207 V HN 0.773 nan 8.190 nan 0.000 0.452 208 S N 0.317 116.023 115.700 0.009 0.000 2.546 208 S HA 0.682 5.152 4.470 0.000 0.000 0.274 208 S C -1.459 173.148 174.600 0.012 0.000 1.121 208 S CA -0.777 57.429 58.200 0.010 0.000 0.887 208 S CB 2.213 65.417 63.200 0.007 0.000 1.094 208 S HN 0.872 nan 8.310 nan 0.000 0.474 209 D N 1.073 121.480 120.400 0.013 0.000 2.575 209 D HA 0.602 5.242 4.640 0.000 0.000 0.236 209 D C -0.990 175.309 176.300 -0.002 0.000 1.075 209 D CA -0.185 53.822 54.000 0.012 0.000 0.860 209 D CB 2.581 43.396 40.800 0.025 0.000 1.475 209 D HN 0.637 nan 8.370 nan 0.000 0.474 210 T N 1.116 115.660 114.554 -0.016 0.000 2.807 210 T HA 0.539 4.889 4.350 0.000 0.000 0.279 210 T C 0.160 174.790 174.700 -0.118 0.000 0.993 210 T CA -0.648 61.430 62.100 -0.037 0.000 0.970 210 T CB 1.118 69.971 68.868 -0.025 0.000 0.950 210 T HN 0.338 nan 8.240 nan 0.000 0.441 211 I N 0.903 121.378 120.570 -0.160 0.000 2.362 211 I HA 0.559 4.729 4.170 0.000 0.000 0.289 211 I C -3.027 172.938 176.117 -0.255 0.000 0.994 211 I CA -2.856 58.182 61.300 -0.436 0.000 1.158 211 I CB 1.306 38.977 38.000 -0.548 0.000 1.315 211 I HN 0.210 nan 8.210 nan 0.000 0.451 212 P HA 0.210 nan 4.420 nan 0.000 0.264 212 P C -0.196 177.096 177.300 -0.013 0.000 1.236 212 P CA 0.013 63.075 63.100 -0.063 0.000 0.811 212 P CB 0.369 32.080 31.700 0.018 0.000 0.840 213 A N 3.568 126.441 122.820 0.088 0.000 2.507 213 A HA 0.473 4.793 4.320 0.000 0.000 0.235 213 A C 1.468 179.105 177.584 0.089 0.000 1.070 213 A CA 1.048 53.159 52.037 0.124 0.000 0.768 213 A CB -0.542 18.640 19.000 0.303 0.000 1.011 213 A HN 0.715 nan 8.150 nan 0.000 0.502 214 G N 0.975 109.815 108.800 0.067 0.000 4.077 214 G HA2 -0.073 3.887 3.960 0.000 0.000 0.199 214 G HA3 -0.073 3.887 3.960 0.000 0.000 0.199 214 G C -1.179 173.751 174.900 0.051 0.000 1.302 214 G CA 0.438 45.578 45.100 0.066 0.000 0.918 214 G HN 0.591 nan 8.290 nan 0.000 0.369 215 P HA 0.344 nan 4.420 nan 0.000 0.199 215 P C 0.476 177.780 177.300 0.006 0.000 1.118 215 P CA 1.833 64.962 63.100 0.048 0.000 0.913 215 P CB 0.115 31.874 31.700 0.098 0.000 0.738 216 E N -3.936 116.246 120.200 -0.031 0.000 2.357 216 E HA 0.386 4.736 4.350 0.000 0.000 0.275 216 E C -2.005 174.528 176.600 -0.111 0.000 1.208 216 E CA -0.408 55.954 56.400 -0.064 0.000 0.929 216 E CB -0.320 29.363 29.700 -0.028 0.000 1.283 216 E HN -0.095 nan 8.360 nan 0.000 0.411 217 L N 2.448 123.592 121.223 -0.131 0.000 2.342 217 L HA 0.624 4.964 4.340 0.000 0.000 0.271 217 L C 0.274 177.104 176.870 -0.068 0.000 1.008 217 L CA -0.808 53.954 54.840 -0.130 0.000 0.818 217 L CB 1.496 43.432 42.059 -0.204 0.000 1.296 217 L HN 0.679 nan 8.230 nan 0.000 0.427 218 I N -0.005 120.537 120.570 -0.047 0.000 4.026 218 I HA 0.254 4.424 4.170 0.000 0.000 0.324 218 I C -0.460 175.646 176.117 -0.019 0.000 1.474 218 I CA -0.280 61.005 61.300 -0.026 0.000 1.107 218 I CB 0.669 38.660 38.000 -0.015 0.000 1.345 218 I HN 0.031 nan 8.210 nan 0.000 0.531 219 V N 1.235 121.135 119.914 -0.024 0.000 2.539 219 V HA 0.618 4.738 4.120 0.000 0.000 0.292 219 V C 1.208 177.297 176.094 -0.008 0.000 1.045 219 V CA 0.210 62.502 62.300 -0.013 0.000 0.945 219 V CB 1.246 33.062 31.823 -0.013 0.000 0.993 219 V HN 0.505 nan 8.190 nan 0.000 0.464 220 S N 2.938 118.637 115.700 -0.002 0.000 2.371 220 S HA 0.347 4.817 4.470 0.000 0.000 0.159 220 S C 0.133 174.737 174.600 0.006 0.000 1.281 220 S CA 0.198 58.400 58.200 0.002 0.000 2.161 220 S CB 0.086 63.287 63.200 0.003 0.000 0.406 220 S HN 0.766 nan 8.310 nan 0.000 0.374 221 E N -0.401 119.803 120.200 0.008 0.000 2.349 221 E HA 0.483 4.833 4.350 0.000 0.000 0.290 221 E C -0.657 175.948 176.600 0.009 0.000 0.901 221 E CA 0.427 56.833 56.400 0.010 0.000 0.800 221 E CB 1.104 30.811 29.700 0.012 0.000 1.303 221 E HN 1.346 nan 8.360 nan 0.000 0.397 222 G N 3.671 112.477 108.800 0.009 0.000 2.788 222 G HA2 -0.177 3.783 3.960 0.000 0.000 0.249 222 G HA3 -0.177 3.783 3.960 0.000 0.000 0.249 222 G C -0.635 174.269 174.900 0.007 0.000 1.008 222 G CA 0.079 45.184 45.100 0.008 0.000 1.220 222 G HN 0.445 nan 8.290 nan 0.000 0.506 223 Q N -0.392 119.413 119.800 0.007 0.000 2.305 223 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 223 Q C 0.309 176.312 176.000 0.006 0.000 1.046 223 Q CA -0.304 55.502 55.803 0.006 0.000 0.798 223 Q CB 2.020 30.761 28.738 0.005 0.000 1.286 223 Q HN 1.381 nan 8.270 nan 0.000 0.435 224 A N 2.484 125.308 122.820 0.005 0.000 3.030 224 A HA 0.343 4.663 4.320 0.000 0.000 0.273 224 A C 0.097 177.684 177.584 0.005 0.000 1.841 224 A CA -0.214 51.826 52.037 0.005 0.000 1.479 224 A CB -1.080 17.922 19.000 0.004 0.000 1.048 224 A HN 0.412 nan 8.150 nan 0.000 0.612 225 V N 0.040 119.958 119.914 0.006 0.000 2.532 225 V HA 0.678 4.798 4.120 0.000 0.000 0.295 225 V C 0.524 176.622 176.094 0.007 0.000 1.041 225 V CA -0.464 61.840 62.300 0.006 0.000 0.926 225 V CB 0.780 32.607 31.823 0.007 0.000 0.992 225 V HN 0.519 nan 8.190 nan 0.000 0.457 226 T N 2.680 117.238 114.554 0.006 0.000 3.332 226 T HA 0.559 4.909 4.350 0.000 0.000 0.367 226 T C 0.619 175.323 174.700 0.008 0.000 1.244 226 T CA 0.247 62.351 62.100 0.006 0.000 0.977 226 T CB 0.228 69.099 68.868 0.004 0.000 1.784 226 T HN 1.363 nan 8.240 nan 0.000 0.553 227 A N 0.006 122.830 122.820 0.007 0.000 2.343 227 A HA 0.562 4.882 4.320 0.000 0.000 0.305 227 A C 1.140 178.728 177.584 0.007 0.000 1.308 227 A CA 0.078 52.120 52.037 0.008 0.000 0.949 227 A CB -1.115 17.889 19.000 0.007 0.000 1.148 227 A HN 1.536 nan 8.150 nan 0.000 0.545 228 G N 2.755 111.561 108.800 0.010 0.000 2.145 228 G HA2 -0.131 3.829 3.960 0.000 0.000 0.176 228 G HA3 -0.131 3.829 3.960 0.000 0.000 0.176 228 G C -0.563 174.342 174.900 0.008 0.000 1.013 228 G CA -0.123 44.983 45.100 0.009 0.000 0.689 228 G HN 0.744 nan 8.290 nan 0.000 0.506 229 D N 0.917 121.324 120.400 0.011 0.000 2.348 229 D HA 0.537 5.177 4.640 0.000 0.000 0.253 229 D C 0.848 177.157 176.300 0.014 0.000 1.161 229 D CA 0.854 54.860 54.000 0.010 0.000 0.876 229 D CB 1.297 42.102 40.800 0.010 0.000 1.160 229 D HN 0.675 nan 8.370 nan 0.000 0.459 230 A N 2.519 125.345 122.820 0.009 0.000 2.500 230 A HA 0.234 4.554 4.320 0.000 0.000 0.285 230 A C 0.479 178.072 177.584 0.015 0.000 1.183 230 A CA -0.145 51.898 52.037 0.010 0.000 0.851 230 A CB -0.744 18.257 19.000 0.001 0.000 1.091 230 A HN 0.597 nan 8.150 nan 0.000 0.521 231 L N 1.186 122.426 121.223 0.028 0.000 3.062 231 L HA 0.417 4.757 4.340 0.000 0.000 0.255 231 L C 0.622 177.504 176.870 0.019 0.000 1.274 231 L CA 0.325 55.177 54.840 0.020 0.000 1.047 231 L CB -0.518 41.553 42.059 0.020 0.000 1.402 231 L HN 0.412 nan 8.230 nan 0.000 0.550 232 T N -2.858 111.714 114.554 0.029 0.000 3.361 232 T HA 0.271 4.621 4.350 0.000 0.000 0.241 232 T C 0.272 174.979 174.700 0.013 0.000 0.998 232 T CA 0.413 62.537 62.100 0.040 0.000 1.215 232 T CB -0.117 68.815 68.868 0.106 0.000 1.196 232 T HN 0.520 nan 8.240 nan 0.000 0.376 233 N N 1.192 119.898 118.700 0.010 0.000 4.813 233 N HA -0.179 4.561 4.740 0.000 0.000 0.370 233 N C -2.013 173.499 175.510 0.004 0.000 1.991 233 N CA -0.137 52.916 53.050 0.003 0.000 2.676 233 N CB -0.713 37.773 38.487 -0.001 0.000 0.455 233 N HN 0.404 nan 8.380 nan 0.000 0.624 234 N N 2.387 121.084 118.700 -0.005 0.000 2.469 234 N HA 0.300 5.040 4.740 0.000 0.000 0.253 234 N C -1.692 173.815 175.510 -0.006 0.000 0.970 234 N CA -1.600 51.442 53.050 -0.013 0.000 0.940 234 N CB 1.172 39.645 38.487 -0.022 0.000 1.128 234 N HN 0.431 nan 8.380 nan 0.000 0.503 235 P HA -0.032 nan 4.420 nan 0.000 0.227 235 P C 0.157 177.455 177.300 -0.004 0.000 1.161 235 P CA 0.291 63.393 63.100 0.004 0.000 0.788 235 P CB 0.183 31.892 31.700 0.016 0.000 0.822 236 N N 1.387 120.077 118.700 -0.016 0.000 2.411 236 N HA 0.014 4.754 4.740 0.000 0.000 0.265 236 N C 0.838 176.342 175.510 -0.010 0.000 1.266 236 N CA 0.313 53.350 53.050 -0.020 0.000 0.889 236 N CB 0.597 39.065 38.487 -0.031 0.000 1.069 236 N HN -0.109 nan 8.380 nan 0.000 0.476 237 V N 1.107 121.012 119.914 -0.013 0.000 3.432 237 V HA 0.553 4.673 4.120 0.000 0.000 0.298 237 V C 0.942 177.022 176.094 -0.023 0.000 1.464 237 V CA 0.299 62.595 62.300 -0.006 0.000 1.046 237 V CB 0.144 31.969 31.823 0.004 0.000 0.887 237 V HN 0.458 nan 8.190 nan 0.000 0.441 238 G N -0.252 108.528 108.800 -0.033 0.000 2.857 238 G HA2 0.805 4.765 3.960 0.000 0.000 0.217 238 G HA3 0.805 4.765 3.960 0.000 0.000 0.217 238 G C -0.005 174.909 174.900 0.024 0.000 1.357 238 G CA -0.490 44.586 45.100 -0.039 0.000 1.033 238 G HN 1.385 nan 8.290 nan 0.000 0.571 239 G N -2.304 106.534 108.800 0.064 0.000 2.340 239 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 239 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 239 G C -1.909 173.080 174.900 0.149 0.000 1.488 239 G CA -0.684 44.482 45.100 0.110 0.000 0.878 239 G HN 0.948 nan 8.290 nan 0.000 0.618 240 F N 0.978 120.938 119.950 0.017 0.000 2.458 240 F HA 0.841 5.368 4.527 0.000 0.000 0.330 240 F C 0.346 176.144 175.800 -0.004 0.000 1.082 240 F CA -0.072 57.918 58.000 -0.016 0.000 0.995 240 F CB 2.206 41.194 39.000 -0.020 0.000 1.170 240 F HN 0.843 nan 8.300 nan 0.000 0.478 241 G N 4.478 112.618 108.800 -1.101 0.000 2.638 241 G HA2 0.478 4.438 3.960 0.000 0.000 0.302 241 G HA3 0.478 4.438 3.960 0.000 0.000 0.302 241 G C -2.031 172.251 174.900 -1.030 0.000 1.365 241 G CA -0.725 43.868 45.100 -0.845 0.000 0.987 241 G HN 0.658 nan 8.290 nan 0.000 0.495 242 Q N 0.354 119.791 119.800 -0.605 0.000 2.306 242 Q HA 0.704 5.044 4.340 0.000 0.000 0.265 242 Q C -0.806 175.105 176.000 -0.150 0.000 1.022 242 Q CA -0.668 54.953 55.803 -0.303 0.000 0.853 242 Q CB 2.852 31.511 28.738 -0.132 0.000 1.327 242 Q HN 0.381 nan 8.270 nan 0.000 0.449 243 L N 0.594 121.773 121.223 -0.072 0.000 2.409 243 L HA 0.546 4.886 4.340 0.000 0.000 0.255 243 L C -1.401 175.480 176.870 0.017 0.000 1.027 243 L CA -0.843 53.977 54.840 -0.033 0.000 0.834 243 L CB 2.663 44.699 42.059 -0.040 0.000 1.426 243 L HN 0.594 nan 8.230 nan 0.000 0.411 244 D N 0.492 120.903 120.400 0.018 0.000 2.457 244 D HA 0.765 5.405 4.640 0.000 0.000 0.240 244 D C -0.842 175.438 176.300 -0.033 0.000 1.041 244 D CA -0.083 53.931 54.000 0.024 0.000 0.861 244 D CB 2.494 43.341 40.800 0.078 0.000 1.394 244 D HN 0.642 nan 8.370 nan 0.000 0.473 245 A N 1.259 124.030 122.820 -0.082 0.000 2.524 245 A HA 0.776 5.096 4.320 0.000 0.000 0.286 245 A C -1.177 176.339 177.584 -0.112 0.000 1.203 245 A CA -0.615 51.373 52.037 -0.082 0.000 0.736 245 A CB 1.459 20.414 19.000 -0.076 0.000 1.322 245 A HN 0.387 nan 8.150 nan 0.000 0.424 246 E N -0.566 119.577 120.200 -0.095 0.000 2.293 246 E HA 0.696 5.046 4.350 0.000 0.000 0.270 246 E C -1.381 175.159 176.600 -0.101 0.000 0.879 246 E CA -0.181 56.160 56.400 -0.098 0.000 0.756 246 E CB 2.580 32.235 29.700 -0.076 0.000 1.208 246 E HN 0.604 nan 8.360 nan 0.000 0.428 247 I N 1.482 121.989 120.570 -0.105 0.000 2.647 247 I HA 0.434 4.604 4.170 0.000 0.000 0.295 247 I C -1.330 174.772 176.117 -0.025 0.000 1.078 247 I CA -1.156 60.081 61.300 -0.105 0.000 1.048 247 I CB 1.539 39.417 38.000 -0.204 0.000 1.239 247 I HN 0.266 nan 8.210 nan 0.000 0.421 248 V N 7.830 127.738 119.914 -0.011 0.000 2.333 248 V HA 0.224 4.344 4.120 0.000 0.000 0.274 248 V C 0.227 176.403 176.094 0.137 0.000 1.028 248 V CA -0.570 61.758 62.300 0.046 0.000 0.851 248 V CB 1.323 33.150 31.823 0.006 0.000 1.000 248 V HN 0.512 nan 8.190 nan 0.000 0.456 249 L N 5.329 126.729 121.223 0.294 0.000 2.454 249 L HA 0.314 4.654 4.340 0.000 0.000 0.284 249 L C 0.234 177.347 176.870 0.405 0.000 1.139 249 L CA 0.040 55.118 54.840 0.396 0.000 0.911 249 L CB 0.926 43.300 42.059 0.524 0.000 1.262 249 L HN 0.778 nan 8.230 nan 0.000 0.453 250 Q N 3.257 123.200 119.800 0.239 0.000 2.205 250 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 250 Q C -0.985 174.923 176.000 -0.152 0.000 0.948 250 Q CA -0.374 55.463 55.803 0.057 0.000 0.895 250 Q CB 1.615 30.351 28.738 -0.004 0.000 1.249 250 Q HN 0.508 nan 8.270 nan 0.000 0.458 251 D N 1.567 121.618 120.400 -0.582 0.000 2.344 251 D HA 0.409 5.049 4.640 0.000 0.000 0.239 251 D C 0.062 176.164 176.300 -0.330 0.000 1.064 251 D CA 0.028 53.527 54.000 -0.836 0.000 0.829 251 D CB 1.514 41.390 40.800 -1.539 0.000 1.129 251 D HN 0.643 nan 8.370 nan 0.000 0.506 252 A N 4.687 127.402 122.820 -0.175 0.000 1.917 252 A HA -0.252 4.068 4.320 0.000 0.000 0.219 252 A C 1.820 179.364 177.584 -0.067 0.000 1.182 252 A CA 1.321 53.307 52.037 -0.086 0.000 0.633 252 A CB -0.437 18.537 19.000 -0.043 0.000 0.819 252 A HN 0.710 nan 8.150 nan 0.000 0.448 253 N N -0.308 118.360 118.700 -0.052 0.000 2.166 253 N HA -0.162 4.578 4.740 0.000 0.000 0.186 253 N C 1.841 177.438 175.510 0.145 0.000 1.019 253 N CA 1.505 54.589 53.050 0.057 0.000 0.856 253 N CB -0.386 38.173 38.487 0.119 0.000 0.993 253 N HN 0.530 nan 8.380 nan 0.000 0.426 254 R N 0.619 121.128 120.500 0.015 0.000 2.080 254 R HA -0.059 4.281 4.340 0.000 0.000 0.236 254 R C 2.317 178.654 176.300 0.061 0.000 1.137 254 R CA 1.142 57.258 56.100 0.027 0.000 0.943 254 R CB -0.533 29.712 30.300 -0.092 0.000 0.846 254 R HN 0.030 nan 8.270 nan 0.000 0.431 255 V N -0.012 119.902 119.914 -0.001 0.000 2.358 255 V HA -0.151 3.969 4.120 0.000 0.000 0.246 255 V C 2.314 178.411 176.094 0.005 0.000 1.047 255 V CA 2.029 64.330 62.300 0.001 0.000 1.035 255 V CB -1.075 30.732 31.823 -0.027 0.000 0.658 255 V HN 0.595 nan 8.190 nan 0.000 0.452 256 G N -0.867 107.912 108.800 -0.035 0.000 2.480 256 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 256 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 256 G C 1.340 176.159 174.900 -0.134 0.000 1.200 256 G CA 0.913 45.932 45.100 -0.134 0.000 0.782 256 G HN 0.582 nan 8.290 nan 0.000 0.554 257 W N 0.155 121.452 121.300 -0.005 0.000 2.374 257 W HA 0.056 4.717 4.660 0.000 0.000 0.288 257 W C 2.405 178.955 176.519 0.053 0.000 1.218 257 W CA 0.402 57.756 57.345 0.015 0.000 1.245 257 W CB -0.337 29.116 29.460 -0.012 0.000 1.126 257 W HN 0.225 nan 8.180 nan 0.000 0.545 258 L N 0.599 121.963 121.223 0.234 0.000 1.994 258 L HA -0.222 4.118 4.340 0.000 0.000 0.208 258 L C 2.153 179.130 176.870 0.178 0.000 1.071 258 L CA 1.881 56.839 54.840 0.196 0.000 0.745 258 L CB -1.110 41.017 42.059 0.113 0.000 0.892 258 L HN -0.083 nan 8.230 nan 0.000 0.431 259 I N 0.262 120.884 120.570 0.087 0.000 2.151 259 I HA -0.329 3.841 4.170 0.000 0.000 0.243 259 I C 2.700 178.846 176.117 0.048 0.000 1.080 259 I CA 1.569 62.894 61.300 0.041 0.000 1.339 259 I CB -1.924 36.069 38.000 -0.012 0.000 1.039 259 I HN 0.413 nan 8.210 nan 0.000 0.409 260 A N 0.872 123.725 122.820 0.055 0.000 1.883 260 A HA -0.268 4.052 4.320 0.000 0.000 0.217 260 A C 2.345 180.024 177.584 0.159 0.000 1.186 260 A CA 1.699 53.777 52.037 0.068 0.000 0.624 260 A CB -1.144 17.874 19.000 0.030 0.000 0.822 260 A HN 0.434 nan 8.150 nan 0.000 0.444 261 F N 0.374 120.383 119.950 0.098 0.000 2.146 261 F HA -0.118 4.409 4.527 0.000 0.000 0.298 261 F C 2.201 178.028 175.800 0.045 0.000 1.096 261 F CA 1.733 59.784 58.000 0.085 0.000 1.275 261 F CB -0.096 38.962 39.000 0.095 0.000 1.008 261 F HN 0.032 nan 8.300 nan 0.000 0.480 262 V N 0.752 120.680 119.914 0.022 0.000 2.287 262 V HA -0.359 3.761 4.120 0.000 0.000 0.248 262 V C 2.755 178.769 176.094 -0.133 0.000 1.053 262 V CA 1.894 64.143 62.300 -0.086 0.000 1.027 262 V CB -1.508 30.327 31.823 0.020 0.000 0.646 262 V HN 0.505 nan 8.190 nan 0.000 0.447 263 A N -0.680 122.096 122.820 -0.074 0.000 1.908 263 A HA -0.200 4.120 4.320 0.000 0.000 0.218 263 A C 2.291 179.815 177.584 -0.100 0.000 1.181 263 A CA 1.953 53.949 52.037 -0.069 0.000 0.627 263 A CB -0.593 18.384 19.000 -0.038 0.000 0.818 263 A HN 0.468 nan 8.150 nan 0.000 0.445 264 L N -0.261 120.887 121.223 -0.125 0.000 2.042 264 L HA -0.173 4.167 4.340 0.000 0.000 0.210 264 L C 2.549 179.292 176.870 -0.212 0.000 1.076 264 L CA 1.576 56.331 54.840 -0.141 0.000 0.749 264 L CB -0.357 41.630 42.059 -0.121 0.000 0.893 264 L HN 0.302 nan 8.230 nan 0.000 0.432 265 V N -0.006 119.699 119.914 -0.348 0.000 2.261 265 V HA -0.372 3.748 4.120 0.000 0.000 0.246 265 V C 2.516 178.510 176.094 -0.168 0.000 1.047 265 V CA 2.191 64.302 62.300 -0.315 0.000 1.015 265 V CB -0.420 31.161 31.823 -0.403 0.000 0.642 265 V HN 0.425 nan 8.190 nan 0.000 0.446 266 M N -1.020 118.499 119.600 -0.135 0.000 2.108 266 M HA -0.199 4.281 4.480 0.000 0.000 0.261 266 M C 2.248 178.507 176.300 -0.068 0.000 1.066 266 M CA 1.826 57.075 55.300 -0.085 0.000 1.107 266 M CB -0.486 32.073 32.600 -0.068 0.000 1.356 266 M HN 0.294 nan 8.290 nan 0.000 0.406 267 L N 0.172 121.353 121.223 -0.070 0.000 1.970 267 L HA -0.230 4.110 4.340 0.000 0.000 0.212 267 L C 2.758 179.598 176.870 -0.050 0.000 1.071 267 L CA 1.752 56.560 54.840 -0.052 0.000 0.751 267 L CB -0.581 41.450 42.059 -0.047 0.000 0.889 267 L HN 0.321 nan 8.230 nan 0.000 0.432 268 A N -0.696 122.086 122.820 -0.063 0.000 1.917 268 A HA -0.320 4.000 4.320 0.000 0.000 0.219 268 A C 2.045 179.602 177.584 -0.046 0.000 1.182 268 A CA 2.094 54.099 52.037 -0.053 0.000 0.633 268 A CB -0.604 18.355 19.000 -0.067 0.000 0.819 268 A HN 0.642 nan 8.150 nan 0.000 0.448 269 Q N -0.613 119.155 119.800 -0.054 0.000 2.050 269 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 269 Q C 2.186 178.165 176.000 -0.035 0.000 0.980 269 Q CA 1.709 57.486 55.803 -0.043 0.000 0.840 269 Q CB -0.426 28.284 28.738 -0.047 0.000 0.898 269 Q HN 0.538 nan 8.270 nan 0.000 0.424 270 V N 0.569 120.462 119.914 -0.035 0.000 2.255 270 V HA -0.321 3.799 4.120 0.000 0.000 0.247 270 V C 2.231 178.310 176.094 -0.025 0.000 1.051 270 V CA 1.699 63.982 62.300 -0.028 0.000 1.018 270 V CB -0.562 31.244 31.823 -0.027 0.000 0.641 270 V HN 0.367 nan 8.190 nan 0.000 0.445 271 M N -0.428 119.157 119.600 -0.025 0.000 2.088 271 M HA -0.213 4.267 4.480 0.000 0.000 0.256 271 M C 2.040 178.328 176.300 -0.020 0.000 1.071 271 M CA 1.849 57.137 55.300 -0.021 0.000 1.097 271 M CB -1.223 31.365 32.600 -0.021 0.000 1.315 271 M HN 0.232 nan 8.290 nan 0.000 0.406 272 L N -1.618 119.592 121.223 -0.022 0.000 2.017 272 L HA -0.219 4.121 4.340 0.000 0.000 0.208 272 L C 2.286 179.144 176.870 -0.021 0.000 1.073 272 L CA 0.829 55.657 54.840 -0.020 0.000 0.745 272 L CB -0.729 41.317 42.059 -0.021 0.000 0.894 272 L HN 0.100 nan 8.230 nan 0.000 0.432 273 V N 0.050 119.951 119.914 -0.022 0.000 2.287 273 V HA -0.304 3.816 4.120 0.000 0.000 0.248 273 V C 2.384 178.465 176.094 -0.022 0.000 1.053 273 V CA 1.752 64.038 62.300 -0.023 0.000 1.027 273 V CB -0.435 31.374 31.823 -0.023 0.000 0.646 273 V HN 0.344 nan 8.190 nan 0.000 0.447 274 L N -0.182 121.029 121.223 -0.020 0.000 2.046 274 L HA -0.206 4.134 4.340 0.000 0.000 0.208 274 L C 2.611 179.471 176.870 -0.017 0.000 1.077 274 L CA 1.794 56.624 54.840 -0.018 0.000 0.747 274 L CB -0.644 41.405 42.059 -0.016 0.000 0.896 274 L HN 0.303 nan 8.230 nan 0.000 0.432 275 K N 1.050 121.440 120.400 -0.016 0.000 2.063 275 K HA -0.239 4.081 4.320 0.000 0.000 0.208 275 K C 2.077 178.666 176.600 -0.018 0.000 1.048 275 K CA 1.646 57.924 56.287 -0.015 0.000 0.928 275 K CB -0.191 32.301 32.500 -0.013 0.000 0.713 275 K HN 0.073 nan 8.250 nan 0.000 0.442 276 K N 0.185 120.572 120.400 -0.022 0.000 2.032 276 K HA -0.199 4.121 4.320 0.000 0.000 0.209 276 K C 1.888 178.470 176.600 -0.031 0.000 1.048 276 K CA 1.738 58.008 56.287 -0.028 0.000 0.927 276 K CB -0.089 32.393 32.500 -0.031 0.000 0.712 276 K HN -0.053 nan 8.250 nan 0.000 0.441 277 K N 1.002 121.386 120.400 -0.027 0.000 2.074 277 K HA -0.200 4.120 4.320 0.000 0.000 0.209 277 K C 2.148 178.735 176.600 -0.022 0.000 1.048 277 K CA 1.670 57.942 56.287 -0.025 0.000 0.926 277 K CB -0.205 32.282 32.500 -0.021 0.000 0.713 277 K HN 0.260 nan 8.250 nan 0.000 0.444 278 Q N 0.146 119.935 119.800 -0.017 0.000 2.096 278 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 278 Q C 1.821 177.813 176.000 -0.013 0.000 0.982 278 Q CA 1.748 57.543 55.803 -0.013 0.000 0.850 278 Q CB 0.057 28.789 28.738 -0.009 0.000 0.901 278 Q HN 0.148 nan 8.270 nan 0.000 0.422 279 V N 1.014 120.917 119.914 -0.018 0.000 2.427 279 V HA -0.218 3.902 4.120 0.000 0.000 0.248 279 V C 1.971 178.045 176.094 -0.033 0.000 1.051 279 V CA 1.878 64.165 62.300 -0.020 0.000 1.048 279 V CB -0.496 31.313 31.823 -0.024 0.000 0.666 279 V HN 0.384 nan 8.190 nan 0.000 0.456 280 E N -0.013 120.161 120.200 -0.044 0.000 2.077 280 E HA -0.267 4.083 4.350 0.000 0.000 0.193 280 E C 2.296 178.874 176.600 -0.035 0.000 0.989 280 E CA 1.323 57.687 56.400 -0.060 0.000 0.800 280 E CB -0.106 29.559 29.700 -0.059 0.000 0.746 280 E HN 0.531 nan 8.360 nan 0.000 0.452 281 K N 0.204 120.592 120.400 -0.019 0.000 2.025 281 K HA -0.113 4.207 4.320 0.000 0.000 0.207 281 K C 2.105 178.709 176.600 0.007 0.000 1.049 281 K CA 0.955 57.239 56.287 -0.005 0.000 0.933 281 K CB 0.013 32.510 32.500 -0.004 0.000 0.714 281 K HN -0.048 nan 8.250 nan 0.000 0.438 282 V N 1.510 121.429 119.914 0.008 0.000 2.343 282 V HA -0.286 3.834 4.120 0.000 0.000 0.247 282 V C 2.146 178.267 176.094 0.045 0.000 1.051 282 V CA 1.738 64.051 62.300 0.022 0.000 1.036 282 V CB -0.478 31.356 31.823 0.019 0.000 0.654 282 V HN 0.373 nan 8.190 nan 0.000 0.451 283 Q N -0.299 119.526 119.800 0.041 0.000 2.119 283 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 283 Q C 2.448 178.537 176.000 0.148 0.000 0.972 283 Q CA 1.568 57.430 55.803 0.100 0.000 0.847 283 Q CB -0.396 28.326 28.738 -0.025 0.000 0.903 283 Q HN 0.679 nan 8.270 nan 0.000 0.433 284 A N 1.238 124.103 122.820 0.074 0.000 1.883 284 A HA -0.173 4.147 4.320 0.000 0.000 0.217 284 A C 2.250 179.883 177.584 0.082 0.000 1.186 284 A CA 1.743 53.830 52.037 0.083 0.000 0.624 284 A CB -0.826 18.197 19.000 0.037 0.000 0.822 284 A HN 0.402 nan 8.150 nan 0.000 0.444 285 A N 0.619 123.475 122.820 0.059 0.000 1.832 285 A HA -0.047 4.273 4.320 0.000 0.000 0.214 285 A C 1.266 178.880 177.584 0.050 0.000 1.200 285 A CA 1.166 53.230 52.037 0.045 0.000 0.610 285 A CB -0.596 18.422 19.000 0.031 0.000 0.842 285 A HN 0.704 nan 8.150 nan 0.000 0.444 286 E N 1.036 121.271 120.200 0.058 0.000 1.963 286 E HA 0.355 4.705 4.350 0.000 0.000 0.274 286 E C -0.826 175.819 176.600 0.074 0.000 1.061 286 E CA -0.573 55.857 56.400 0.051 0.000 0.847 286 E CB 0.236 29.960 29.700 0.040 0.000 1.083 286 E HN 0.322 nan 8.360 nan 0.000 0.402 287 M N 3.864 123.487 119.600 0.039 0.000 2.760 287 M HA 0.050 4.530 4.480 0.000 0.000 0.314 287 M C 0.046 176.281 176.300 -0.110 0.000 1.582 287 M CA 0.645 55.931 55.300 -0.023 0.000 1.484 287 M CB -1.030 31.524 32.600 -0.076 0.000 1.621 287 M HN 0.647 nan 8.290 nan 0.000 0.470 288 N N 3.699 122.356 118.700 -0.072 0.000 2.581 288 N HA 0.162 4.902 4.740 0.000 0.000 0.274 288 N C -1.505 174.016 175.510 0.019 0.000 1.629 288 N CA -0.106 52.907 53.050 -0.063 0.000 0.884 288 N CB 0.735 39.223 38.487 0.002 0.000 1.423 288 N HN 0.397 nan 8.380 nan 0.000 0.507 289 F N 0.000 119.949 119.950 -0.001 0.000 2.286 289 F HA 0.000 4.527 4.527 0.000 0.000 0.279 289 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 289 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574