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 1ok6_1_D DATA FIRST_RESID 2 DATA SEQUENCE ANLTEKFLRI FARRGKSIIL AYDHGIEHGP ADFMDNPDSA DPEYILRLAR DATA SEQUENCE DAGFDGVVFQ RGIAEKYYDG SVPLILKLNG KTTLYNGEPV SVANCSVEEA DATA SEQUENCE VSLGASAVGY TIYPGSGFEW KMFEELARIK RDAVKFDLPL VVWSYPRGGK DATA SEQUENCE VVNETAPEIV AYAARIALEL GADAMKIKYT GDPKTFSWAV KVAGKVPVLM DATA SEQUENCE SGGPKTKTEE DFLKQVEGVL EAGALGIAVG RNVWQRRDAL KFARALAELV DATA SEQUENCE YG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 N N 1.633 120.349 118.700 0.027 0.000 2.415 3 N HA 0.405 5.145 4.740 -0.000 0.000 0.246 3 N C 0.517 176.059 175.510 0.053 0.000 1.078 3 N CA -0.043 53.026 53.050 0.032 0.000 0.942 3 N CB 0.820 39.324 38.487 0.028 0.000 1.140 3 N HN 0.459 nan 8.380 nan 0.000 0.501 4 L N 2.242 123.498 121.223 0.055 0.000 2.209 4 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 4 L C 2.099 179.042 176.870 0.121 0.000 1.094 4 L CA 0.713 55.604 54.840 0.085 0.000 0.790 4 L CB -0.309 41.791 42.059 0.067 0.000 0.932 4 L HN 0.454 nan 8.230 nan 0.000 0.447 5 T N -0.294 114.308 114.554 0.080 0.000 2.699 5 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 5 T C 1.723 176.528 174.700 0.175 0.000 1.036 5 T CA 1.591 63.753 62.100 0.104 0.000 1.147 5 T CB -0.135 68.755 68.868 0.038 0.000 0.862 5 T HN 0.382 nan 8.240 nan 0.000 0.446 6 E N 0.490 120.760 120.200 0.117 0.000 2.077 6 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 6 E C 2.298 178.969 176.600 0.118 0.000 0.989 6 E CA 1.026 57.487 56.400 0.102 0.000 0.800 6 E CB -0.109 29.628 29.700 0.062 0.000 0.746 6 E HN 0.412 nan 8.360 nan 0.000 0.452 7 K N 0.484 120.962 120.400 0.129 0.000 2.063 7 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 7 K C 2.001 178.720 176.600 0.198 0.000 1.048 7 K CA 1.216 57.583 56.287 0.133 0.000 0.928 7 K CB -0.238 32.341 32.500 0.131 0.000 0.713 7 K HN 0.037 nan 8.250 nan 0.000 0.442 8 F N 1.656 121.689 119.950 0.139 0.000 2.069 8 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 8 F C 1.688 177.633 175.800 0.242 0.000 1.113 8 F CA 1.564 59.704 58.000 0.235 0.000 1.214 8 F CB -0.263 38.807 39.000 0.117 0.000 0.978 8 F HN -0.025 nan 8.300 nan 0.000 0.474 9 L N 0.047 121.401 121.223 0.219 0.000 2.042 9 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 9 L C 2.724 179.584 176.870 -0.017 0.000 1.076 9 L CA 1.856 56.749 54.840 0.088 0.000 0.749 9 L CB -0.800 41.340 42.059 0.135 0.000 0.893 9 L HN 0.151 nan 8.230 nan 0.000 0.432 10 R N 0.552 121.050 120.500 -0.003 0.000 2.105 10 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 10 R C 2.178 178.404 176.300 -0.123 0.000 1.135 10 R CA 1.587 57.660 56.100 -0.044 0.000 0.967 10 R CB -0.127 30.163 30.300 -0.016 0.000 0.861 10 R HN 0.344 nan 8.270 nan 0.000 0.442 11 I N -1.049 119.413 120.570 -0.180 0.000 2.494 11 I HA -0.092 4.078 4.170 -0.000 0.000 0.250 11 I C 0.967 176.717 176.117 -0.611 0.000 1.112 11 I CA 0.730 61.788 61.300 -0.403 0.000 1.438 11 I CB 0.143 37.850 38.000 -0.488 0.000 1.111 11 I HN 0.078 nan 8.210 nan 0.000 0.431 12 F N 0.307 120.004 119.950 -0.421 0.000 2.678 12 F HA 0.402 4.929 4.527 -0.000 0.000 0.305 12 F C 1.074 176.694 175.800 -0.301 0.000 1.090 12 F CA -0.039 57.684 58.000 -0.462 0.000 1.272 12 F CB 0.430 38.865 39.000 -0.941 0.000 1.060 12 F HN -0.095 nan 8.300 nan 0.000 0.576 13 A N 0.411 123.168 122.820 -0.105 0.000 3.106 13 A HA 0.279 4.599 4.320 -0.000 0.000 0.227 13 A C 1.478 179.030 177.584 -0.054 0.000 0.920 13 A CA -0.590 51.428 52.037 -0.031 0.000 1.088 13 A CB -0.419 18.601 19.000 0.033 0.000 1.233 13 A HN 0.347 nan 8.150 nan 0.000 0.503 14 R N -0.224 120.212 120.500 -0.107 0.000 2.159 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 14 R C 1.137 177.382 176.300 -0.091 0.000 1.131 14 R CA 1.623 57.661 56.100 -0.102 0.000 0.982 14 R CB -0.258 29.966 30.300 -0.127 0.000 0.868 14 R HN 0.383 nan 8.270 nan 0.000 0.453 15 R N -0.010 120.416 120.500 -0.122 0.000 2.310 15 R HA 0.149 4.489 4.340 -0.000 0.000 0.202 15 R C 0.820 177.123 176.300 0.005 0.000 0.933 15 R CA 0.507 56.553 56.100 -0.090 0.000 1.054 15 R CB 0.644 30.819 30.300 -0.208 0.000 0.985 15 R HN 0.621 nan 8.270 nan 0.000 0.489 16 G N 0.386 109.198 108.800 0.020 0.000 2.217 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 16 G C 0.018 174.967 174.900 0.081 0.000 0.990 16 G CA 0.042 45.170 45.100 0.047 0.000 0.627 16 G HN 0.119 nan 8.290 nan 0.000 0.522 17 K N -0.342 120.139 120.400 0.136 0.000 2.439 17 K HA 0.853 5.173 4.320 -0.000 0.000 0.260 17 K C -0.826 175.922 176.600 0.246 0.000 1.032 17 K CA -0.240 56.143 56.287 0.159 0.000 0.882 17 K CB 1.633 34.216 32.500 0.138 0.000 1.420 17 K HN 0.412 nan 8.250 nan 0.000 0.455 18 S N 0.455 116.264 115.700 0.181 0.000 2.546 18 S HA 0.693 5.163 4.470 -0.000 0.000 0.272 18 S C -1.406 173.219 174.600 0.041 0.000 1.140 18 S CA -0.733 57.582 58.200 0.192 0.000 0.920 18 S CB 0.571 63.853 63.200 0.136 0.000 1.083 18 S HN 0.443 nan 8.310 nan 0.000 0.476 19 I N 5.005 125.589 120.570 0.023 0.000 2.447 19 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 19 I C -0.892 175.126 176.117 -0.164 0.000 1.023 19 I CA -0.768 60.362 61.300 -0.283 0.000 1.083 19 I CB 1.668 39.181 38.000 -0.811 0.000 1.245 19 I HN 0.480 nan 8.210 nan 0.000 0.434 20 I N 6.566 127.079 120.570 -0.095 0.000 2.377 20 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 20 I C -0.326 175.853 176.117 0.103 0.000 0.987 20 I CA -0.846 60.490 61.300 0.059 0.000 1.185 20 I CB 1.754 39.796 38.000 0.070 0.000 1.341 20 I HN 0.366 nan 8.210 nan 0.000 0.455 21 L N 6.601 127.979 121.223 0.258 0.000 2.268 21 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 21 L C 0.425 177.549 176.870 0.424 0.000 1.064 21 L CA -0.156 54.913 54.840 0.381 0.000 0.824 21 L CB 0.496 42.837 42.059 0.470 0.000 1.202 21 L HN 0.703 nan 8.230 nan 0.000 0.433 22 A N 4.632 127.759 122.820 0.512 0.000 2.363 22 A HA 0.366 4.686 4.320 -0.000 0.000 0.270 22 A C -0.631 177.515 177.584 0.935 0.000 1.121 22 A CA -0.068 52.357 52.037 0.647 0.000 0.800 22 A CB -0.006 19.385 19.000 0.651 0.000 1.052 22 A HN 0.751 nan 8.150 nan 0.000 0.493 23 Y N 1.901 122.592 120.300 0.652 0.000 2.909 23 Y HA 0.158 4.708 4.550 -0.000 0.000 0.239 23 Y C 0.485 176.677 175.900 0.488 0.000 1.023 23 Y CA -0.737 57.736 58.100 0.622 0.000 1.124 23 Y CB 0.669 39.430 38.460 0.501 0.000 1.226 23 Y HN 0.772 nan 8.280 nan 0.000 0.652 24 D N -2.228 118.387 120.400 0.358 0.000 2.339 24 D HA -0.052 4.588 4.640 -0.000 0.000 0.217 24 D C 0.968 177.258 176.300 -0.017 0.000 1.050 24 D CA 0.331 54.377 54.000 0.077 0.000 0.856 24 D CB -0.314 40.483 40.800 -0.004 0.000 0.922 24 D HN 0.467 nan 8.370 nan 0.000 0.518 25 H N 1.043 120.189 119.070 0.128 0.000 2.457 25 H HA 0.014 4.570 4.556 -0.000 0.000 0.297 25 H C 2.360 177.671 175.328 -0.029 0.000 1.092 25 H CA 1.748 57.897 56.048 0.169 0.000 1.309 25 H CB -0.440 29.599 29.762 0.462 0.000 1.382 25 H HN 0.362 nan 8.280 nan 0.000 0.535 26 G N 0.166 108.967 108.800 0.001 0.000 2.442 26 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 26 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 26 G C 1.701 176.571 174.900 -0.051 0.000 1.141 26 G CA 1.015 46.104 45.100 -0.019 0.000 0.763 26 G HN 0.503 nan 8.290 nan 0.000 0.554 27 I N -0.954 119.569 120.570 -0.078 0.000 2.628 27 I HA 0.090 4.260 4.170 -0.000 0.000 0.255 27 I C 2.434 178.475 176.117 -0.126 0.000 1.119 27 I CA 0.535 61.779 61.300 -0.093 0.000 1.448 27 I CB 0.128 38.066 38.000 -0.104 0.000 1.133 27 I HN -0.022 nan 8.210 nan 0.000 0.438 28 E N 0.484 120.571 120.200 -0.188 0.000 2.077 28 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 28 E C 1.624 177.976 176.600 -0.413 0.000 0.989 28 E CA 1.392 57.585 56.400 -0.346 0.000 0.800 28 E CB -0.143 29.254 29.700 -0.505 0.000 0.746 28 E HN 0.649 nan 8.360 nan 0.000 0.452 29 H N -1.693 117.370 119.070 -0.012 0.000 3.205 29 H HA 0.316 4.872 4.556 -0.000 0.000 0.252 29 H C 1.124 176.421 175.328 -0.053 0.000 1.015 29 H CA 0.782 56.827 56.048 -0.004 0.000 1.192 29 H CB 1.336 31.132 29.762 0.057 0.000 1.474 29 H HN 0.179 nan 8.280 nan 0.000 0.484 30 G N 1.923 110.722 108.800 -0.002 0.000 2.757 30 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.638 30 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.638 30 G C -1.991 172.772 174.900 -0.228 0.000 1.344 30 G CA -0.216 44.843 45.100 -0.068 0.000 0.855 30 G HN 0.106 nan 8.290 nan 0.000 0.537 31 P HA 0.254 nan 4.420 nan 0.000 0.255 31 P C 1.659 178.825 177.300 -0.223 0.000 1.248 31 P CA 1.359 64.276 63.100 -0.305 0.000 0.807 31 P CB 0.216 31.974 31.700 0.096 0.000 1.150 32 A N 1.182 123.920 122.820 -0.137 0.000 1.908 32 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 32 A C 1.908 179.471 177.584 -0.035 0.000 1.181 32 A CA 1.910 53.917 52.037 -0.051 0.000 0.627 32 A CB -1.236 17.747 19.000 -0.028 0.000 0.818 32 A HN 0.069 nan 8.150 nan 0.000 0.445 33 D N -0.916 119.428 120.400 -0.094 0.000 2.310 33 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 33 D C 1.156 177.594 176.300 0.230 0.000 0.965 33 D CA 0.651 54.670 54.000 0.032 0.000 0.879 33 D CB -0.323 40.506 40.800 0.049 0.000 0.921 33 D HN 0.452 nan 8.370 nan 0.000 0.510 34 F N 0.360 120.423 119.950 0.189 0.000 2.546 34 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 34 F C 2.248 178.100 175.800 0.087 0.000 1.120 34 F CA 0.283 58.363 58.000 0.133 0.000 1.456 34 F CB -0.694 38.319 39.000 0.021 0.000 1.088 34 F HN -0.018 nan 8.300 nan 0.000 0.572 35 M N -0.517 119.217 119.600 0.223 0.000 2.254 35 M HA -0.169 4.311 4.480 -0.000 0.000 0.265 35 M C 1.506 177.867 176.300 0.102 0.000 1.066 35 M CA 1.379 56.757 55.300 0.130 0.000 1.123 35 M CB -0.533 32.115 32.600 0.081 0.000 1.388 35 M HN -0.041 nan 8.290 nan 0.000 0.425 36 D N 0.837 121.306 120.400 0.116 0.000 2.149 36 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 36 D C 0.717 177.066 176.300 0.083 0.000 0.990 36 D CA 1.211 55.261 54.000 0.085 0.000 0.839 36 D CB -0.161 40.686 40.800 0.079 0.000 0.948 36 D HN 0.196 nan 8.370 nan 0.000 0.460 37 N N -1.076 117.698 118.700 0.124 0.000 2.727 37 N HA 0.200 4.940 4.740 -0.000 0.000 0.252 37 N C -2.363 173.156 175.510 0.015 0.000 1.283 37 N CA -1.647 51.447 53.050 0.075 0.000 0.782 37 N CB 1.421 39.986 38.487 0.131 0.000 1.199 37 N HN -0.286 nan 8.380 nan 0.000 0.520 38 P HA -0.132 nan 4.420 nan 0.000 0.217 38 P C 0.459 177.650 177.300 -0.182 0.000 1.148 38 P CA 1.096 64.165 63.100 -0.053 0.000 0.834 38 P CB 0.333 32.003 31.700 -0.049 0.000 0.783 39 D N -1.043 119.148 120.400 -0.347 0.000 2.265 39 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 39 D C 1.917 177.818 176.300 -0.665 0.000 0.977 39 D CA 1.455 55.077 54.000 -0.630 0.000 0.871 39 D CB -0.523 39.599 40.800 -1.131 0.000 0.925 39 D HN 0.276 nan 8.370 nan 0.000 0.485 40 S N 0.177 115.618 115.700 -0.432 0.000 2.474 40 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 40 S C 2.051 176.224 174.600 -0.711 0.000 0.997 40 S CA 0.777 58.829 58.200 -0.246 0.000 0.949 40 S CB -0.096 63.177 63.200 0.121 0.000 0.766 40 S HN 0.226 nan 8.310 nan 0.000 0.517 41 A N 1.220 123.607 122.820 -0.722 0.000 2.121 41 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 41 A C 1.024 178.292 177.584 -0.527 0.000 1.154 41 A CA 0.985 52.478 52.037 -0.906 0.000 0.679 41 A CB -0.495 18.286 19.000 -0.364 0.000 0.795 41 A HN 0.501 nan 8.150 nan 0.000 0.458 42 D N -0.933 119.243 120.400 -0.373 0.000 2.347 42 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 42 D C -1.929 174.169 176.300 -0.337 0.000 1.149 42 D CA -2.370 51.460 54.000 -0.282 0.000 0.850 42 D CB 1.316 42.029 40.800 -0.146 0.000 1.061 42 D HN -0.026 nan 8.370 nan 0.000 0.487 43 P HA -0.101 nan 4.420 nan 0.000 0.220 43 P C 0.982 178.120 177.300 -0.270 0.000 1.148 43 P CA 0.800 63.546 63.100 -0.590 0.000 0.803 43 P CB 0.389 31.472 31.700 -1.028 0.000 0.782 44 E N -1.634 118.492 120.200 -0.123 0.000 2.110 44 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 44 E C 1.880 178.498 176.600 0.030 0.000 0.988 44 E CA 0.801 57.240 56.400 0.065 0.000 0.804 44 E CB -0.519 29.265 29.700 0.139 0.000 0.745 44 E HN 0.257 nan 8.360 nan 0.000 0.458 45 Y N 0.836 121.059 120.300 -0.127 0.000 2.224 45 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 45 Y C 1.802 177.618 175.900 -0.140 0.000 1.146 45 Y CA 1.246 59.272 58.100 -0.124 0.000 1.182 45 Y CB -0.021 38.351 38.460 -0.146 0.000 0.983 45 Y HN 0.026 nan 8.280 nan 0.000 0.524 46 I N 0.228 120.605 120.570 -0.322 0.000 2.252 46 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 46 I C 2.446 178.443 176.117 -0.200 0.000 1.102 46 I CA 1.284 62.343 61.300 -0.401 0.000 1.385 46 I CB -1.399 36.218 38.000 -0.638 0.000 1.064 46 I HN 0.360 nan 8.210 nan 0.000 0.414 47 L N 0.065 121.257 121.223 -0.050 0.000 2.017 47 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 47 L C 2.853 179.682 176.870 -0.068 0.000 1.073 47 L CA 1.345 56.196 54.840 0.018 0.000 0.745 47 L CB -0.561 41.571 42.059 0.121 0.000 0.894 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 R N -0.430 120.005 120.500 -0.108 0.000 2.091 48 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 48 R C 2.210 178.385 176.300 -0.208 0.000 1.136 48 R CA 1.422 57.444 56.100 -0.130 0.000 0.959 48 R CB -0.580 29.657 30.300 -0.106 0.000 0.856 48 R HN 0.195 nan 8.270 nan 0.000 0.437 49 L N 0.767 121.785 121.223 -0.342 0.000 2.017 49 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 49 L C 2.260 178.923 176.870 -0.345 0.000 1.073 49 L CA 2.020 56.624 54.840 -0.393 0.000 0.745 49 L CB -0.780 40.944 42.059 -0.559 0.000 0.894 49 L HN 0.125 nan 8.230 nan 0.000 0.432 50 A N -0.434 122.243 122.820 -0.238 0.000 1.902 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 50 A C 2.576 180.060 177.584 -0.167 0.000 1.181 50 A CA 1.888 53.822 52.037 -0.171 0.000 0.623 50 A CB -0.649 18.368 19.000 0.030 0.000 0.818 50 A HN 0.519 nan 8.150 nan 0.000 0.443 51 R N -0.512 119.917 120.500 -0.119 0.000 2.062 51 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 51 R C 1.275 177.510 176.300 -0.108 0.000 1.128 51 R CA 1.710 57.761 56.100 -0.081 0.000 0.960 51 R CB -0.380 29.884 30.300 -0.061 0.000 0.855 51 R HN 0.391 nan 8.270 nan 0.000 0.432 52 D N 0.366 120.680 120.400 -0.142 0.000 2.218 52 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 52 D C 1.347 177.552 176.300 -0.159 0.000 0.976 52 D CA 1.301 55.224 54.000 -0.129 0.000 0.853 52 D CB -0.001 40.725 40.800 -0.124 0.000 0.939 52 D HN 0.390 nan 8.370 nan 0.000 0.481 53 A N -0.319 122.325 122.820 -0.293 0.000 2.251 53 A HA 0.396 4.716 4.320 -0.000 0.000 0.209 53 A C 1.811 179.318 177.584 -0.129 0.000 1.187 53 A CA 0.968 52.783 52.037 -0.370 0.000 0.823 53 A CB -0.223 18.196 19.000 -0.969 0.000 0.846 53 A HN 0.218 nan 8.150 nan 0.000 0.486 54 G N -1.323 107.448 108.800 -0.047 0.000 2.153 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 54 G C 0.062 175.148 174.900 0.311 0.000 0.994 54 G CA 0.257 45.416 45.100 0.099 0.000 0.698 54 G HN 0.245 nan 8.290 nan 0.000 0.521 55 F N 0.736 120.756 119.950 0.116 0.000 2.532 55 F HA 0.248 4.775 4.527 -0.000 0.000 0.323 55 F C 1.663 177.524 175.800 0.102 0.000 1.234 55 F CA -0.446 57.656 58.000 0.170 0.000 1.323 55 F CB 0.280 39.352 39.000 0.120 0.000 1.183 55 F HN 0.070 nan 8.300 nan 0.000 0.589 56 D N -0.315 120.273 120.400 0.313 0.000 2.327 56 D HA 0.196 4.836 4.640 -0.000 0.000 0.205 56 D C 0.906 177.307 176.300 0.168 0.000 0.989 56 D CA 0.791 54.882 54.000 0.152 0.000 0.873 56 D CB 0.833 41.721 40.800 0.147 0.000 0.955 56 D HN 0.540 nan 8.370 nan 0.000 0.515 57 G N 0.240 109.204 108.800 0.273 0.000 2.506 57 G HA2 0.447 4.407 3.960 -0.000 0.000 0.292 57 G HA3 0.447 4.407 3.960 -0.000 0.000 0.292 57 G C -1.396 173.637 174.900 0.221 0.000 1.425 57 G CA -0.471 44.811 45.100 0.304 0.000 0.788 57 G HN 0.019 nan 8.290 nan 0.000 0.490 58 V N -2.431 117.546 119.914 0.105 0.000 2.914 58 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 58 V C -0.592 175.469 176.094 -0.055 0.000 1.084 58 V CA -1.160 61.120 62.300 -0.033 0.000 0.963 58 V CB 1.708 33.308 31.823 -0.372 0.000 1.025 58 V HN 0.799 nan 8.190 nan 0.000 0.432 59 V N 3.791 123.763 119.914 0.097 0.000 2.378 59 V HA 0.606 4.726 4.120 -0.000 0.000 0.288 59 V C -0.931 175.394 176.094 0.386 0.000 1.016 59 V CA -0.105 62.329 62.300 0.224 0.000 0.840 59 V CB 0.966 33.048 31.823 0.432 0.000 0.994 59 V HN 0.721 nan 8.190 nan 0.000 0.431 60 F N 2.119 122.169 119.950 0.167 0.000 2.532 60 F HA 0.566 5.093 4.527 -0.000 0.000 0.321 60 F C 0.466 176.291 175.800 0.042 0.000 1.089 60 F CA -1.490 56.592 58.000 0.138 0.000 0.926 60 F CB 1.961 41.038 39.000 0.128 0.000 1.168 60 F HN 0.386 nan 8.300 nan 0.000 0.459 61 Q N 2.054 121.971 119.800 0.195 0.000 2.454 61 Q HA 0.098 4.438 4.340 -0.000 0.000 0.247 61 Q C 1.614 177.664 176.000 0.083 0.000 1.028 61 Q CA -0.185 55.654 55.803 0.061 0.000 0.910 61 Q CB 0.905 29.635 28.738 -0.013 0.000 1.276 61 Q HN 0.645 nan 8.270 nan 0.000 0.489 62 R N 1.516 122.039 120.500 0.039 0.000 2.103 62 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 62 R C 1.691 178.023 176.300 0.053 0.000 1.142 62 R CA 1.977 58.105 56.100 0.046 0.000 0.960 62 R CB -0.808 29.500 30.300 0.012 0.000 0.858 62 R HN 0.820 nan 8.270 nan 0.000 0.439 63 G N 1.946 110.763 108.800 0.028 0.000 2.446 63 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 63 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 63 G C 1.596 176.531 174.900 0.059 0.000 1.168 63 G CA 0.856 45.974 45.100 0.031 0.000 0.771 63 G HN 0.259 nan 8.290 nan 0.000 0.551 64 I N 1.699 122.278 120.570 0.014 0.000 2.315 64 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 64 I C 3.264 179.401 176.117 0.034 0.000 1.117 64 I CA 1.219 62.483 61.300 -0.060 0.000 1.404 64 I CB -1.278 36.490 38.000 -0.388 0.000 1.071 64 I HN 0.267 nan 8.210 nan 0.000 0.419 65 A N 0.673 123.593 122.820 0.167 0.000 1.877 65 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 65 A C 2.393 180.148 177.584 0.286 0.000 1.186 65 A CA 1.913 54.171 52.037 0.368 0.000 0.620 65 A CB -0.710 18.453 19.000 0.272 0.000 0.822 65 A HN 0.500 nan 8.150 nan 0.000 0.443 66 E N -0.531 119.769 120.200 0.166 0.000 2.051 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 66 E C 1.838 178.482 176.600 0.073 0.000 0.991 66 E CA 1.552 58.018 56.400 0.110 0.000 0.799 66 E CB -0.034 29.702 29.700 0.061 0.000 0.748 66 E HN 0.447 nan 8.360 nan 0.000 0.449 67 K N -1.104 119.328 120.400 0.053 0.000 2.243 67 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 67 K C 1.023 177.449 176.600 -0.289 0.000 1.051 67 K CA 0.974 57.182 56.287 -0.133 0.000 0.970 67 K CB 0.157 32.547 32.500 -0.184 0.000 0.755 67 K HN 0.251 nan 8.250 nan 0.000 0.465 68 Y N -2.792 117.537 120.300 0.048 0.000 2.452 68 Y HA 0.186 4.736 4.550 -0.000 0.000 0.262 68 Y C -0.020 176.000 175.900 0.199 0.000 1.089 68 Y CA -0.903 57.238 58.100 0.069 0.000 1.262 68 Y CB 0.242 38.686 38.460 -0.026 0.000 1.236 68 Y HN -0.157 nan 8.280 nan 0.000 0.512 69 Y N 3.843 124.334 120.300 0.319 0.000 2.526 69 Y HA 0.091 4.641 4.550 -0.000 0.000 0.330 69 Y C 0.664 176.671 175.900 0.179 0.000 1.156 69 Y CA -0.574 57.725 58.100 0.333 0.000 1.419 69 Y CB 0.514 39.176 38.460 0.337 0.000 1.250 69 Y HN 0.295 nan 8.280 nan 0.000 0.540 70 D N 2.416 122.500 120.400 -0.526 0.000 2.513 70 D HA 0.172 4.812 4.640 -0.000 0.000 0.222 70 D C 1.352 177.307 176.300 -0.575 0.000 1.210 70 D CA 0.290 54.050 54.000 -0.400 0.000 0.825 70 D CB -0.144 40.558 40.800 -0.163 0.000 1.037 70 D HN 0.849 nan 8.370 nan 0.000 0.506 71 G N 0.847 108.894 108.800 -1.254 0.000 2.168 71 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 71 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 71 G C 1.113 175.852 174.900 -0.268 0.000 0.977 71 G CA 0.914 45.626 45.100 -0.646 0.000 0.659 71 G HN 0.753 nan 8.290 nan 0.000 0.533 72 S N -1.751 113.795 115.700 -0.256 0.000 2.528 72 S HA 0.536 5.006 4.470 -0.000 0.000 0.219 72 S C 0.597 175.184 174.600 -0.023 0.000 0.985 72 S CA 0.815 58.955 58.200 -0.099 0.000 0.914 72 S CB 0.730 63.880 63.200 -0.084 0.000 0.776 72 S HN 1.072 nan 8.310 nan 0.000 0.526 73 V N 2.254 122.202 119.914 0.057 0.000 2.777 73 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 73 V C -2.863 173.335 176.094 0.172 0.000 1.112 73 V CA -2.092 60.259 62.300 0.086 0.000 0.917 73 V CB 2.001 33.877 31.823 0.089 0.000 1.018 73 V HN 0.031 nan 8.190 nan 0.000 0.426 74 P HA 0.085 nan 4.420 nan 0.000 0.263 74 P C -0.882 176.479 177.300 0.101 0.000 1.175 74 P CA 0.107 63.185 63.100 -0.038 0.000 0.761 74 P CB 0.379 31.773 31.700 -0.511 0.000 0.794 75 L N 4.918 126.160 121.223 0.031 0.000 2.322 75 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 75 L C -0.886 176.048 176.870 0.108 0.000 1.014 75 L CA -0.312 54.441 54.840 -0.145 0.000 0.815 75 L CB 0.828 42.416 42.059 -0.785 0.000 1.247 75 L HN 0.220 nan 8.230 nan 0.000 0.421 76 I N 6.054 126.681 120.570 0.095 0.000 2.312 76 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 76 I C -0.615 175.538 176.117 0.061 0.000 1.008 76 I CA -0.611 60.748 61.300 0.098 0.000 1.226 76 I CB 1.421 39.485 38.000 0.106 0.000 1.371 76 I HN 0.415 nan 8.210 nan 0.000 0.468 77 L N 7.401 128.646 121.223 0.038 0.000 2.283 77 L HA 0.277 4.617 4.340 -0.000 0.000 0.287 77 L C 0.084 176.953 176.870 -0.003 0.000 1.073 77 L CA -0.415 54.440 54.840 0.025 0.000 0.822 77 L CB 0.575 42.636 42.059 0.004 0.000 1.186 77 L HN 0.488 nan 8.230 nan 0.000 0.436 78 K N 4.916 125.292 120.400 -0.039 0.000 2.338 78 K HA 0.183 4.503 4.320 -0.000 0.000 0.290 78 K C 0.762 177.267 176.600 -0.157 0.000 1.069 78 K CA 0.179 56.338 56.287 -0.212 0.000 0.941 78 K CB 0.386 32.701 32.500 -0.308 0.000 1.023 78 K HN 0.687 nan 8.250 nan 0.000 0.477 79 L N 2.334 123.481 121.223 -0.128 0.000 2.131 79 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 79 L C 0.817 177.641 176.870 -0.075 0.000 1.087 79 L CA 0.360 55.173 54.840 -0.044 0.000 0.767 79 L CB -0.464 41.630 42.059 0.059 0.000 0.917 79 L HN 0.675 nan 8.230 nan 0.000 0.441 80 N N 0.317 118.904 118.700 -0.188 0.000 2.459 80 N HA 0.571 5.311 4.740 -0.000 0.000 0.288 80 N C -0.469 174.853 175.510 -0.312 0.000 1.186 80 N CA -0.262 52.629 53.050 -0.266 0.000 0.917 80 N CB 1.939 40.156 38.487 -0.449 0.000 1.219 80 N HN -0.038 nan 8.380 nan 0.000 0.525 81 G N -1.025 107.620 108.800 -0.259 0.000 2.732 81 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 81 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 81 G C -1.592 173.186 174.900 -0.204 0.000 1.448 81 G CA -0.964 43.999 45.100 -0.230 0.000 0.911 81 G HN 0.941 nan 8.290 nan 0.000 0.528 82 K N -1.305 118.984 120.400 -0.185 0.000 2.439 82 K HA 0.888 5.208 4.320 -0.000 0.000 0.260 82 K C -0.365 176.146 176.600 -0.148 0.000 1.032 82 K CA -0.819 55.354 56.287 -0.190 0.000 0.882 82 K CB 1.925 34.287 32.500 -0.230 0.000 1.420 82 K HN 0.723 nan 8.250 nan 0.000 0.455 83 T N -2.581 111.908 114.554 -0.108 0.000 2.950 83 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 83 T C 0.957 175.652 174.700 -0.008 0.000 1.035 83 T CA -0.278 61.786 62.100 -0.061 0.000 1.028 83 T CB 1.331 70.183 68.868 -0.027 0.000 1.109 83 T HN 0.708 nan 8.240 nan 0.000 0.514 84 T N -0.134 114.416 114.554 -0.007 0.000 3.085 84 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 84 T C 1.821 176.545 174.700 0.040 0.000 1.127 84 T CA 0.312 62.430 62.100 0.030 0.000 1.103 84 T CB -0.593 68.314 68.868 0.065 0.000 0.921 84 T HN 0.539 nan 8.240 nan 0.000 0.510 85 L N -0.699 120.550 121.223 0.042 0.000 2.291 85 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 85 L C 1.256 178.157 176.870 0.053 0.000 1.120 85 L CA 0.190 55.051 54.840 0.035 0.000 0.799 85 L CB -0.651 41.426 42.059 0.030 0.000 0.925 85 L HN 0.296 nan 8.230 nan 0.000 0.446 86 Y N 1.251 121.522 120.300 -0.049 0.000 2.597 86 Y HA -0.072 4.478 4.550 -0.000 0.000 0.336 86 Y C 1.162 177.034 175.900 -0.047 0.000 1.216 86 Y CA 0.279 58.348 58.100 -0.052 0.000 1.463 86 Y CB 0.375 38.790 38.460 -0.074 0.000 1.303 86 Y HN -0.020 nan 8.280 nan 0.000 0.576 87 N N 2.873 121.094 118.700 -0.797 0.000 2.181 87 N HA 0.157 4.897 4.740 -0.000 0.000 0.207 87 N C 0.502 175.593 175.510 -0.699 0.000 1.182 87 N CA 0.567 53.268 53.050 -0.581 0.000 0.893 87 N CB 0.575 38.880 38.487 -0.304 0.000 1.032 87 N HN 0.866 nan 8.380 nan 0.000 0.513 88 G N 0.090 108.122 108.800 -1.279 0.000 2.525 88 G HA2 0.066 4.026 3.960 -0.000 0.000 0.276 88 G HA3 0.066 4.026 3.960 -0.000 0.000 0.276 88 G C 0.122 174.953 174.900 -0.116 0.000 1.388 88 G CA -0.259 44.549 45.100 -0.485 0.000 1.050 88 G HN -0.010 nan 8.290 nan 0.000 0.520 89 E N 1.027 121.313 120.200 0.144 0.000 2.414 89 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 89 E C -1.986 174.832 176.600 0.363 0.000 1.000 89 E CA -1.316 55.194 56.400 0.182 0.000 0.914 89 E CB 0.713 30.467 29.700 0.089 0.000 0.948 89 E HN 0.045 nan 8.360 nan 0.000 0.444 90 P HA -0.027 nan 4.420 nan 0.000 0.263 90 P C -0.578 176.706 177.300 -0.026 0.000 1.195 90 P CA 0.331 63.380 63.100 -0.084 0.000 0.762 90 P CB 0.558 31.980 31.700 -0.463 0.000 0.799 91 V N 2.862 122.684 119.914 -0.154 0.000 2.969 91 V HA 0.644 4.764 4.120 -0.000 0.000 0.304 91 V C -1.323 174.635 176.094 -0.227 0.000 1.192 91 V CA -0.413 61.760 62.300 -0.212 0.000 0.962 91 V CB 2.533 33.971 31.823 -0.642 0.000 1.045 91 V HN 0.461 nan 8.190 nan 0.000 0.428 92 S N 4.415 120.023 115.700 -0.154 0.000 2.736 92 S HA 0.699 5.169 4.470 -0.000 0.000 0.285 92 S C -0.985 173.437 174.600 -0.296 0.000 1.163 92 S CA -0.089 57.974 58.200 -0.229 0.000 1.025 92 S CB 1.235 64.333 63.200 -0.170 0.000 1.030 92 S HN 1.706 nan 8.310 nan 0.000 0.486 93 V N 2.796 122.559 119.914 -0.250 0.000 2.850 93 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 93 V C 0.537 176.575 176.094 -0.094 0.000 1.064 93 V CA -0.895 61.316 62.300 -0.149 0.000 0.979 93 V CB 1.048 32.775 31.823 -0.159 0.000 1.039 93 V HN 1.071 nan 8.190 nan 0.000 0.452 94 A N 2.801 125.639 122.820 0.031 0.000 2.492 94 A HA 0.363 4.683 4.320 -0.000 0.000 0.254 94 A C 0.744 178.311 177.584 -0.029 0.000 1.091 94 A CA 0.302 52.361 52.037 0.037 0.000 0.768 94 A CB -0.707 18.343 19.000 0.084 0.000 1.028 94 A HN 1.286 nan 8.150 nan 0.000 0.498 95 N N 0.877 119.548 118.700 -0.048 0.000 2.230 95 N HA 0.242 4.982 4.740 -0.000 0.000 0.202 95 N C -0.077 175.412 175.510 -0.036 0.000 1.119 95 N CA 0.307 53.327 53.050 -0.049 0.000 0.851 95 N CB 0.310 38.760 38.487 -0.063 0.000 0.990 95 N HN 0.641 nan 8.380 nan 0.000 0.497 96 C N -0.660 118.623 119.300 -0.030 0.000 3.276 96 C HA 0.843 5.303 4.460 -0.000 0.000 0.370 96 C C -1.421 173.548 174.990 -0.035 0.000 1.624 96 C CA -0.214 58.786 59.018 -0.031 0.000 1.179 96 C CB 0.981 28.703 27.740 -0.030 0.000 1.909 96 C HN 0.465 nan 8.230 nan 0.000 0.434 97 S N 0.122 115.789 115.700 -0.054 0.000 2.595 97 S HA 0.600 5.070 4.470 -0.000 0.000 0.281 97 S C 0.266 174.793 174.600 -0.123 0.000 1.117 97 S CA -0.036 58.118 58.200 -0.076 0.000 0.873 97 S CB 1.117 64.269 63.200 -0.078 0.000 1.108 97 S HN 1.096 nan 8.310 nan 0.000 0.477 98 V N 1.410 121.236 119.914 -0.145 0.000 2.287 98 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 98 V C 2.771 178.570 176.094 -0.491 0.000 1.053 98 V CA 2.506 64.676 62.300 -0.216 0.000 1.027 98 V CB -1.152 30.605 31.823 -0.110 0.000 0.646 98 V HN 1.072 nan 8.190 nan 0.000 0.447 99 E N 0.225 120.000 120.200 -0.709 0.000 2.085 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 99 E C 2.128 178.467 176.600 -0.435 0.000 0.994 99 E CA 1.897 57.721 56.400 -0.959 0.000 0.801 99 E CB -0.102 29.261 29.700 -0.562 0.000 0.743 99 E HN 0.744 nan 8.360 nan 0.000 0.453 100 E N 0.009 120.062 120.200 -0.245 0.000 2.107 100 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 100 E C 2.068 178.607 176.600 -0.102 0.000 0.982 100 E CA 0.720 57.043 56.400 -0.128 0.000 0.809 100 E CB -0.120 29.535 29.700 -0.076 0.000 0.756 100 E HN 0.376 nan 8.360 nan 0.000 0.459 101 A N 1.119 123.868 122.820 -0.120 0.000 1.908 101 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 101 A C 2.513 180.060 177.584 -0.062 0.000 1.181 101 A CA 1.294 53.287 52.037 -0.073 0.000 0.627 101 A CB -0.809 18.151 19.000 -0.068 0.000 0.818 101 A HN 0.125 nan 8.150 nan 0.000 0.445 102 V N 0.749 120.587 119.914 -0.127 0.000 2.287 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 102 V C 3.001 179.089 176.094 -0.010 0.000 1.053 102 V CA 2.529 64.789 62.300 -0.066 0.000 1.027 102 V CB -0.858 30.892 31.823 -0.122 0.000 0.646 102 V HN 0.843 nan 8.190 nan 0.000 0.447 103 S N -0.682 114.999 115.700 -0.033 0.000 2.481 103 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 103 S C 1.669 176.295 174.600 0.043 0.000 0.996 103 S CA 0.992 59.198 58.200 0.011 0.000 0.942 103 S CB -0.432 62.766 63.200 -0.003 0.000 0.768 103 S HN 0.550 nan 8.310 nan 0.000 0.520 104 L N 0.849 122.100 121.223 0.046 0.000 2.591 104 L HA 0.324 4.664 4.340 -0.000 0.000 0.228 104 L C 1.680 178.652 176.870 0.170 0.000 1.133 104 L CA 0.351 55.253 54.840 0.104 0.000 0.880 104 L CB -0.454 41.657 42.059 0.086 0.000 1.033 104 L HN 0.606 nan 8.230 nan 0.000 0.450 105 G N 0.330 109.208 108.800 0.130 0.000 2.132 105 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.228 105 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.228 105 G C 0.360 175.326 174.900 0.110 0.000 1.000 105 G CA -0.006 45.204 45.100 0.184 0.000 0.693 105 G HN 0.467 nan 8.290 nan 0.000 0.515 106 A N -0.221 122.610 122.820 0.019 0.000 2.445 106 A HA 0.722 5.042 4.320 -0.000 0.000 0.242 106 A C 1.387 179.019 177.584 0.081 0.000 1.075 106 A CA 1.096 53.127 52.037 -0.010 0.000 0.777 106 A CB 0.598 19.594 19.000 -0.007 0.000 1.013 106 A HN 0.918 nan 8.150 nan 0.000 0.493 107 S N -0.035 115.756 115.700 0.152 0.000 2.524 107 S HA 0.505 4.975 4.470 -0.000 0.000 0.215 107 S C 0.479 175.288 174.600 0.348 0.000 0.986 107 S CA 0.551 58.886 58.200 0.225 0.000 0.911 107 S CB -0.014 63.276 63.200 0.149 0.000 0.805 107 S HN 1.356 nan 8.310 nan 0.000 0.501 108 A N 0.832 123.828 122.820 0.293 0.000 2.601 108 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 108 A C -1.167 176.494 177.584 0.129 0.000 1.075 108 A CA -0.756 51.417 52.037 0.227 0.000 0.671 108 A CB 0.790 19.923 19.000 0.221 0.000 1.277 108 A HN 0.445 nan 8.150 nan 0.000 0.417 109 V N -1.523 118.450 119.914 0.098 0.000 2.864 109 V HA 1.011 5.130 4.120 -0.000 0.000 0.314 109 V C 0.186 176.337 176.094 0.095 0.000 1.073 109 V CA -0.059 62.282 62.300 0.068 0.000 0.956 109 V CB 1.497 33.341 31.823 0.035 0.000 1.023 109 V HN 1.894 nan 8.190 nan 0.000 0.435 110 G N 1.148 109.981 108.800 0.055 0.000 2.482 110 G HA2 0.684 4.644 3.960 -0.000 0.000 0.317 110 G HA3 0.684 4.644 3.960 -0.000 0.000 0.317 110 G C -2.123 172.721 174.900 -0.092 0.000 1.241 110 G CA -0.757 44.362 45.100 0.031 0.000 0.967 110 G HN 1.148 nan 8.290 nan 0.000 0.482 111 Y N 0.465 120.629 120.300 -0.227 0.000 2.442 111 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 111 Y C -0.253 175.492 175.900 -0.257 0.000 1.100 111 Y CA -0.568 57.375 58.100 -0.261 0.000 1.034 111 Y CB 2.085 40.461 38.460 -0.139 0.000 1.285 111 Y HN 0.601 nan 8.280 nan 0.000 0.440 112 T N 7.145 121.192 114.554 -0.845 0.000 2.837 112 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 112 T C -0.340 173.893 174.700 -0.777 0.000 0.984 112 T CA -0.363 61.305 62.100 -0.720 0.000 1.049 112 T CB 0.210 68.602 68.868 -0.793 0.000 0.947 112 T HN 0.538 nan 8.240 nan 0.000 0.472 113 I N -0.387 119.878 120.570 -0.508 0.000 2.693 113 I HA 0.621 4.791 4.170 -0.000 0.000 0.303 113 I C -1.451 174.361 176.117 -0.508 0.000 1.025 113 I CA -1.386 59.694 61.300 -0.366 0.000 1.086 113 I CB 1.730 39.789 38.000 0.098 0.000 1.268 113 I HN 0.448 nan 8.210 nan 0.000 0.440 114 Y N 3.439 123.737 120.300 -0.005 0.000 2.915 114 Y HA 0.492 5.042 4.550 -0.000 0.000 0.350 114 Y C -2.488 173.407 175.900 -0.010 0.000 1.061 114 Y CA -2.911 55.203 58.100 0.025 0.000 1.179 114 Y CB 0.158 38.620 38.460 0.005 0.000 1.180 114 Y HN 0.359 nan 8.280 nan 0.000 0.605 115 P HA 0.072 nan 4.420 nan 0.000 0.264 115 P C 1.100 178.425 177.300 0.042 0.000 1.183 115 P CA 1.756 64.915 63.100 0.098 0.000 0.763 115 P CB 0.846 32.574 31.700 0.046 0.000 0.807 116 G N 1.533 110.342 108.800 0.014 0.000 2.258 116 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 116 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 116 G C 0.607 175.522 174.900 0.025 0.000 1.006 116 G CA 0.239 45.351 45.100 0.021 0.000 0.620 116 G HN 0.800 nan 8.290 nan 0.000 0.511 117 S N 0.954 116.669 115.700 0.026 0.000 2.568 117 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 117 S C 1.908 176.506 174.600 -0.004 0.000 1.338 117 S CA 0.903 59.118 58.200 0.025 0.000 1.045 117 S CB 0.958 64.198 63.200 0.067 0.000 0.873 117 S HN 1.568 nan 8.310 nan 0.000 0.516 118 G N 2.440 111.224 108.800 -0.026 0.000 2.535 118 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 118 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 118 G C 0.619 175.426 174.900 -0.155 0.000 1.122 118 G CA 0.262 45.316 45.100 -0.077 0.000 0.769 118 G HN 0.747 nan 8.290 nan 0.000 0.549 119 F N 0.382 120.228 119.950 -0.173 0.000 2.684 119 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 119 F C 2.164 177.555 175.800 -0.682 0.000 1.120 119 F CA -0.124 57.560 58.000 -0.527 0.000 1.332 119 F CB 0.503 39.269 39.000 -0.390 0.000 0.986 119 F HN 0.332 nan 8.300 nan 0.000 0.524 120 E N 1.367 121.381 120.200 -0.310 0.000 2.077 120 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 120 E C 2.011 178.120 176.600 -0.818 0.000 0.989 120 E CA 1.852 57.913 56.400 -0.566 0.000 0.800 120 E CB -0.791 28.633 29.700 -0.460 0.000 0.746 120 E HN 0.654 nan 8.360 nan 0.000 0.452 121 W N 1.950 123.068 121.300 -0.304 0.000 2.342 121 W HA -0.150 4.510 4.660 -0.000 0.000 0.297 121 W C 1.848 178.356 176.519 -0.018 0.000 1.213 121 W CA 1.172 58.454 57.345 -0.105 0.000 1.251 121 W CB -0.730 28.745 29.460 0.026 0.000 1.136 121 W HN 0.091 nan 8.180 nan 0.000 0.526 122 K N 0.926 120.860 120.400 -0.775 0.000 2.026 122 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 122 K C 2.341 178.823 176.600 -0.197 0.000 1.048 122 K CA 2.291 58.217 56.287 -0.602 0.000 0.929 122 K CB -0.386 31.528 32.500 -0.976 0.000 0.713 122 K HN 0.064 nan 8.250 nan 0.000 0.439 123 M N -0.331 119.134 119.600 -0.226 0.000 2.229 123 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 123 M C 1.512 177.953 176.300 0.234 0.000 1.063 123 M CA 1.089 56.403 55.300 0.023 0.000 1.114 123 M CB -0.067 32.512 32.600 -0.035 0.000 1.387 123 M HN 0.068 nan 8.290 nan 0.000 0.420 124 F N 0.411 120.407 119.950 0.078 0.000 2.206 124 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 124 F C 2.395 178.225 175.800 0.051 0.000 1.090 124 F CA 0.955 58.996 58.000 0.069 0.000 1.323 124 F CB -1.147 37.912 39.000 0.098 0.000 1.028 124 F HN 0.233 nan 8.300 nan 0.000 0.492 125 E N 0.365 120.738 120.200 0.288 0.000 2.038 125 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 125 E C 2.216 178.871 176.600 0.091 0.000 1.000 125 E CA 1.644 58.161 56.400 0.195 0.000 0.803 125 E CB -0.137 29.710 29.700 0.245 0.000 0.750 125 E HN 0.478 nan 8.360 nan 0.000 0.448 126 E N -0.069 120.166 120.200 0.059 0.000 2.072 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 126 E C 2.195 178.670 176.600 -0.207 0.000 0.985 126 E CA 0.651 57.027 56.400 -0.040 0.000 0.801 126 E CB -0.066 29.638 29.700 0.007 0.000 0.750 126 E HN 0.183 nan 8.360 nan 0.000 0.452 127 L N 1.086 122.168 121.223 -0.236 0.000 2.043 127 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 127 L C 2.266 179.029 176.870 -0.178 0.000 1.075 127 L CA 2.189 56.823 54.840 -0.343 0.000 0.752 127 L CB -0.902 41.084 42.059 -0.123 0.000 0.891 127 L HN 0.225 nan 8.230 nan 0.000 0.432 128 A N -0.532 122.247 122.820 -0.069 0.000 1.892 128 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 128 A C 2.430 179.983 177.584 -0.052 0.000 1.188 128 A CA 2.165 54.177 52.037 -0.041 0.000 0.631 128 A CB -0.571 18.433 19.000 0.006 0.000 0.822 128 A HN 0.522 nan 8.150 nan 0.000 0.447 129 R N -0.844 119.622 120.500 -0.057 0.000 2.075 129 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 129 R C 2.055 178.317 176.300 -0.063 0.000 1.126 129 R CA 1.572 57.646 56.100 -0.045 0.000 0.963 129 R CB -0.439 29.841 30.300 -0.035 0.000 0.858 129 R HN 0.579 nan 8.270 nan 0.000 0.435 130 I N 0.761 121.246 120.570 -0.140 0.000 2.286 130 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 130 I C 2.419 178.481 176.117 -0.091 0.000 1.104 130 I CA 0.966 62.175 61.300 -0.151 0.000 1.397 130 I CB -0.120 37.686 38.000 -0.324 0.000 1.072 130 I HN 0.022 nan 8.210 nan 0.000 0.417 131 K N 1.528 121.865 120.400 -0.104 0.000 2.032 131 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 131 K C 2.227 178.815 176.600 -0.020 0.000 1.048 131 K CA 1.616 57.868 56.287 -0.059 0.000 0.927 131 K CB -0.380 32.079 32.500 -0.068 0.000 0.712 131 K HN 0.045 nan 8.250 nan 0.000 0.441 132 R N 0.291 120.780 120.500 -0.018 0.000 2.083 132 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 132 R C 1.455 177.776 176.300 0.034 0.000 1.137 132 R CA 2.217 58.318 56.100 0.001 0.000 0.951 132 R CB -0.500 29.799 30.300 -0.002 0.000 0.851 132 R HN 0.312 nan 8.270 nan 0.000 0.434 133 D N 0.071 120.513 120.400 0.070 0.000 2.123 133 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 133 D C 1.728 178.177 176.300 0.247 0.000 0.992 133 D CA 1.519 55.636 54.000 0.195 0.000 0.833 133 D CB -0.314 40.596 40.800 0.184 0.000 0.954 133 D HN 0.374 nan 8.370 nan 0.000 0.455 134 A N 0.582 123.478 122.820 0.128 0.000 1.883 134 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 134 A C 2.565 180.216 177.584 0.113 0.000 1.186 134 A CA 1.461 53.570 52.037 0.120 0.000 0.624 134 A CB -0.828 18.205 19.000 0.054 0.000 0.822 134 A HN 0.154 nan 8.150 nan 0.000 0.444 135 V N 0.417 120.368 119.914 0.061 0.000 2.295 135 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 135 V C 2.577 178.676 176.094 0.007 0.000 1.049 135 V CA 2.453 64.771 62.300 0.030 0.000 1.024 135 V CB -0.687 31.138 31.823 0.003 0.000 0.648 135 V HN 0.742 nan 8.190 nan 0.000 0.447 136 K N -0.399 119.989 120.400 -0.020 0.000 2.097 136 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 136 K C 1.731 178.156 176.600 -0.290 0.000 1.049 136 K CA 1.917 58.097 56.287 -0.177 0.000 0.933 136 K CB -0.200 32.149 32.500 -0.252 0.000 0.717 136 K HN 0.445 nan 8.250 nan 0.000 0.442 137 F N 0.919 120.877 119.950 0.013 0.000 2.765 137 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 137 F C 0.029 175.847 175.800 0.030 0.000 1.111 137 F CA 0.186 58.198 58.000 0.021 0.000 1.359 137 F CB 0.120 39.133 39.000 0.022 0.000 1.097 137 F HN 0.141 nan 8.300 nan 0.000 0.577 138 D N 1.014 121.496 120.400 0.137 0.000 2.723 138 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 138 D C -1.030 175.354 176.300 0.139 0.000 1.138 138 D CA 0.361 54.426 54.000 0.108 0.000 0.676 138 D CB -1.051 39.798 40.800 0.080 0.000 1.069 138 D HN -0.015 nan 8.370 nan 0.000 0.430 139 L N 0.684 122.000 121.223 0.154 0.000 2.319 139 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 139 L C -2.015 174.936 176.870 0.135 0.000 1.005 139 L CA -1.937 52.996 54.840 0.154 0.000 0.828 139 L CB 1.634 43.780 42.059 0.145 0.000 1.227 139 L HN -0.137 nan 8.230 nan 0.000 0.415 140 P HA 0.022 nan 4.420 nan 0.000 0.265 140 P C -0.951 176.389 177.300 0.065 0.000 1.187 140 P CA -0.180 62.997 63.100 0.128 0.000 0.766 140 P CB 0.452 32.304 31.700 0.253 0.000 0.820 141 L N 5.393 126.616 121.223 -0.001 0.000 2.265 141 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 141 L C -0.967 175.856 176.870 -0.078 0.000 1.033 141 L CA -0.302 54.530 54.840 -0.013 0.000 0.814 141 L CB 0.933 42.981 42.059 -0.019 0.000 1.203 141 L HN 0.032 nan 8.230 nan 0.000 0.423 142 V N 6.264 126.160 119.914 -0.029 0.000 2.350 142 V HA 0.393 4.513 4.120 -0.000 0.000 0.276 142 V C -0.042 176.147 176.094 0.160 0.000 1.028 142 V CA -0.677 61.587 62.300 -0.061 0.000 0.860 142 V CB 1.348 33.155 31.823 -0.027 0.000 0.990 142 V HN 0.522 nan 8.190 nan 0.000 0.453 143 V N 4.547 124.491 119.914 0.050 0.000 2.370 143 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 143 V C -0.148 176.011 176.094 0.109 0.000 1.029 143 V CA -0.604 61.777 62.300 0.134 0.000 0.870 143 V CB 1.406 33.254 31.823 0.041 0.000 0.984 143 V HN 0.825 nan 8.190 nan 0.000 0.451 144 W N 3.226 124.350 121.300 -0.294 0.000 2.388 144 W HA 0.320 4.980 4.660 -0.000 0.000 0.308 144 W C 0.468 176.629 176.519 -0.597 0.000 1.263 144 W CA -0.301 56.726 57.345 -0.530 0.000 1.286 144 W CB 1.510 30.566 29.460 -0.673 0.000 1.294 144 W HN 0.477 nan 8.180 nan 0.000 0.493 145 S N 4.786 120.294 115.700 -0.319 0.000 2.520 145 S HA 0.345 4.815 4.470 -0.000 0.000 0.324 145 S C -1.169 173.458 174.600 0.045 0.000 1.069 145 S CA -0.454 57.668 58.200 -0.130 0.000 1.121 145 S CB 0.036 63.223 63.200 -0.021 0.000 0.971 145 S HN 0.301 nan 8.310 nan 0.000 0.463 146 Y N 4.449 124.802 120.300 0.087 0.000 2.787 146 Y HA 0.382 4.931 4.550 -0.000 0.000 0.352 146 Y C -2.532 173.494 175.900 0.210 0.000 1.027 146 Y CA -3.112 55.091 58.100 0.171 0.000 1.219 146 Y CB 0.514 39.128 38.460 0.257 0.000 1.110 146 Y HN 0.440 nan 8.280 nan 0.000 0.614 147 P HA 0.146 nan 4.420 nan 0.000 0.262 147 P C -0.108 177.308 177.300 0.194 0.000 1.182 147 P CA 0.351 63.565 63.100 0.191 0.000 0.761 147 P CB 0.625 32.398 31.700 0.121 0.000 0.795 148 R N 2.403 123.001 120.500 0.162 0.000 2.736 148 R HA 0.506 4.846 4.340 -0.000 0.000 0.250 148 R C -0.585 175.748 176.300 0.054 0.000 1.098 148 R CA 0.087 56.247 56.100 0.100 0.000 0.978 148 R CB 0.879 31.232 30.300 0.088 0.000 1.263 148 R HN 0.740 nan 8.270 nan 0.000 0.460 149 G N 1.498 110.311 108.800 0.022 0.000 2.660 149 G HA2 0.259 4.219 3.960 -0.000 0.000 0.247 149 G HA3 0.259 4.219 3.960 -0.000 0.000 0.247 149 G C 0.544 175.458 174.900 0.023 0.000 1.328 149 G CA -0.118 44.989 45.100 0.012 0.000 0.884 149 G HN 1.687 nan 8.290 nan 0.000 0.531 150 G N -0.383 108.427 108.800 0.017 0.000 2.660 150 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.321 150 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.321 150 G C 1.159 176.077 174.900 0.029 0.000 1.246 150 G CA 1.645 46.760 45.100 0.024 0.000 1.000 150 G HN 1.545 nan 8.290 nan 0.000 0.550 151 K N -0.067 120.359 120.400 0.042 0.000 2.400 151 K HA 0.323 4.643 4.320 -0.000 0.000 0.194 151 K C 0.885 177.517 176.600 0.053 0.000 1.033 151 K CA 0.239 56.555 56.287 0.049 0.000 1.021 151 K CB 0.365 32.904 32.500 0.065 0.000 0.808 151 K HN 0.256 nan 8.250 nan 0.000 0.505 152 V N 2.832 122.778 119.914 0.054 0.000 2.450 152 V HA -0.070 4.050 4.120 -0.000 0.000 0.281 152 V C 1.299 177.420 176.094 0.045 0.000 1.019 152 V CA 0.187 62.522 62.300 0.060 0.000 1.062 152 V CB 0.736 32.599 31.823 0.067 0.000 0.979 152 V HN 0.094 nan 8.190 nan 0.000 0.477 153 V N 2.022 121.963 119.914 0.045 0.000 2.743 153 V HA 0.335 4.455 4.120 -0.000 0.000 0.237 153 V C 0.820 176.934 176.094 0.033 0.000 1.113 153 V CA 0.346 62.666 62.300 0.033 0.000 1.141 153 V CB -0.031 31.809 31.823 0.028 0.000 0.873 153 V HN 0.697 nan 8.190 nan 0.000 0.486 154 N N 1.072 119.797 118.700 0.041 0.000 2.501 154 N HA 0.253 4.993 4.740 -0.000 0.000 0.245 154 N C 0.630 176.173 175.510 0.056 0.000 0.974 154 N CA -0.105 52.969 53.050 0.040 0.000 0.941 154 N CB 1.320 39.828 38.487 0.034 0.000 1.122 154 N HN 0.415 nan 8.380 nan 0.000 0.507 155 E N 0.864 121.096 120.200 0.053 0.000 2.204 155 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 155 E C 0.691 177.342 176.600 0.085 0.000 0.989 155 E CA 1.465 57.908 56.400 0.071 0.000 0.824 155 E CB 0.176 29.906 29.700 0.050 0.000 0.756 155 E HN 0.783 nan 8.360 nan 0.000 0.477 156 T N -1.603 112.989 114.554 0.063 0.000 3.107 156 T HA 0.392 4.742 4.350 -0.000 0.000 0.249 156 T C 0.682 175.417 174.700 0.058 0.000 1.096 156 T CA -0.048 62.091 62.100 0.064 0.000 1.012 156 T CB 0.247 69.133 68.868 0.030 0.000 0.977 156 T HN 0.083 nan 8.240 nan 0.000 0.527 157 A N 3.562 126.420 122.820 0.064 0.000 2.565 157 A HA 0.364 4.684 4.320 -0.000 0.000 0.237 157 A C -0.427 177.212 177.584 0.091 0.000 1.053 157 A CA -1.073 51.002 52.037 0.064 0.000 0.755 157 A CB 0.198 19.239 19.000 0.068 0.000 0.980 157 A HN 0.242 nan 8.150 nan 0.000 0.506 158 P HA -0.222 nan 4.420 nan 0.000 0.216 158 P C 1.158 178.551 177.300 0.154 0.000 1.150 158 P CA 1.676 64.844 63.100 0.114 0.000 0.837 158 P CB 0.072 31.821 31.700 0.082 0.000 0.786 159 E N -0.079 120.201 120.200 0.133 0.000 2.152 159 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 159 E C 1.896 178.617 176.600 0.202 0.000 0.983 159 E CA 0.954 57.449 56.400 0.159 0.000 0.818 159 E CB -0.879 28.889 29.700 0.112 0.000 0.758 159 E HN 0.170 nan 8.360 nan 0.000 0.467 160 I N 1.519 122.202 120.570 0.188 0.000 2.286 160 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 160 I C 2.677 178.922 176.117 0.214 0.000 1.104 160 I CA 0.523 61.952 61.300 0.215 0.000 1.397 160 I CB -1.009 37.089 38.000 0.162 0.000 1.072 160 I HN -0.021 nan 8.210 nan 0.000 0.417 161 V N 1.525 121.549 119.914 0.184 0.000 2.343 161 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 161 V C 2.848 179.014 176.094 0.121 0.000 1.051 161 V CA 1.700 64.104 62.300 0.174 0.000 1.036 161 V CB -1.125 30.820 31.823 0.203 0.000 0.654 161 V HN 0.431 nan 8.190 nan 0.000 0.451 162 A N -1.303 121.593 122.820 0.127 0.000 1.902 162 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 162 A C 2.203 179.843 177.584 0.094 0.000 1.181 162 A CA 2.014 54.084 52.037 0.054 0.000 0.623 162 A CB -0.825 18.275 19.000 0.166 0.000 0.818 162 A HN 0.634 nan 8.150 nan 0.000 0.443 163 Y N 0.014 120.344 120.300 0.050 0.000 2.145 163 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 163 Y C 2.822 178.742 175.900 0.033 0.000 1.145 163 Y CA 0.823 58.952 58.100 0.048 0.000 1.148 163 Y CB -0.150 38.360 38.460 0.083 0.000 0.981 163 Y HN 0.396 nan 8.280 nan 0.000 0.507 164 A N 0.290 123.248 122.820 0.229 0.000 1.908 164 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 164 A C 2.307 179.932 177.584 0.068 0.000 1.181 164 A CA 1.972 54.086 52.037 0.129 0.000 0.627 164 A CB -1.322 17.769 19.000 0.151 0.000 0.818 164 A HN 0.575 nan 8.150 nan 0.000 0.445 165 A N -0.716 122.120 122.820 0.027 0.000 1.873 165 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 165 A C 2.203 179.752 177.584 -0.059 0.000 1.186 165 A CA 2.035 54.038 52.037 -0.057 0.000 0.616 165 A CB -0.424 18.487 19.000 -0.148 0.000 0.823 165 A HN 0.418 nan 8.150 nan 0.000 0.442 166 R N 0.382 120.864 120.500 -0.030 0.000 2.066 166 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 166 R C 1.783 178.088 176.300 0.009 0.000 1.131 166 R CA 1.757 57.836 56.100 -0.035 0.000 0.955 166 R CB -1.028 29.253 30.300 -0.032 0.000 0.851 166 R HN 0.566 nan 8.270 nan 0.000 0.432 167 I N 0.464 121.085 120.570 0.085 0.000 2.145 167 I HA -0.355 3.815 4.170 -0.000 0.000 0.244 167 I C 2.319 178.408 176.117 -0.047 0.000 1.075 167 I CA 1.737 63.050 61.300 0.022 0.000 1.332 167 I CB -0.537 37.478 38.000 0.025 0.000 1.033 167 I HN 0.274 nan 8.210 nan 0.000 0.410 168 A N 0.646 123.445 122.820 -0.036 0.000 1.883 168 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 168 A C 2.274 179.812 177.584 -0.077 0.000 1.186 168 A CA 1.876 53.879 52.037 -0.057 0.000 0.624 168 A CB -0.874 18.089 19.000 -0.062 0.000 0.822 168 A HN 0.425 nan 8.150 nan 0.000 0.444 169 L N 0.075 121.250 121.223 -0.080 0.000 2.012 169 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 169 L C 2.195 179.018 176.870 -0.080 0.000 1.073 169 L CA 2.522 57.310 54.840 -0.085 0.000 0.748 169 L CB -0.694 41.309 42.059 -0.093 0.000 0.891 169 L HN 0.426 nan 8.230 nan 0.000 0.431 170 E N -0.055 120.098 120.200 -0.077 0.000 2.118 170 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 170 E C 2.190 178.727 176.600 -0.105 0.000 0.992 170 E CA 1.662 58.013 56.400 -0.082 0.000 0.804 170 E CB -0.348 29.307 29.700 -0.075 0.000 0.741 170 E HN 0.574 nan 8.360 nan 0.000 0.458 171 L N -0.705 120.441 121.223 -0.127 0.000 2.558 171 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 171 L C 1.380 178.190 176.870 -0.100 0.000 1.128 171 L CA 0.515 55.267 54.840 -0.146 0.000 0.868 171 L CB 0.128 42.067 42.059 -0.199 0.000 1.006 171 L HN 0.254 nan 8.230 nan 0.000 0.454 172 G N -0.358 108.393 108.800 -0.083 0.000 2.175 172 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.182 172 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.182 172 G C 0.381 175.241 174.900 -0.068 0.000 1.003 172 G CA -0.256 44.803 45.100 -0.068 0.000 0.666 172 G HN 0.393 nan 8.290 nan 0.000 0.506 173 A N 0.448 123.222 122.820 -0.076 0.000 2.567 173 A HA 0.455 4.775 4.320 -0.000 0.000 0.240 173 A C 1.180 178.695 177.584 -0.115 0.000 1.053 173 A CA 1.144 53.125 52.037 -0.092 0.000 0.755 173 A CB 0.258 19.198 19.000 -0.100 0.000 0.978 173 A HN 0.258 nan 8.150 nan 0.000 0.507 174 D N 0.756 121.070 120.400 -0.143 0.000 2.346 174 D HA 0.337 4.977 4.640 -0.000 0.000 0.206 174 D C 0.600 176.722 176.300 -0.297 0.000 1.001 174 D CA 1.503 55.407 54.000 -0.159 0.000 0.871 174 D CB 0.333 41.072 40.800 -0.102 0.000 0.943 174 D HN 0.731 nan 8.370 nan 0.000 0.518 175 A N 0.572 123.137 122.820 -0.424 0.000 2.606 175 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 175 A C -1.017 176.335 177.584 -0.387 0.000 1.082 175 A CA -0.789 50.913 52.037 -0.558 0.000 0.685 175 A CB 1.765 19.979 19.000 -1.310 0.000 1.284 175 A HN 0.078 nan 8.150 nan 0.000 0.408 176 M N 0.045 119.456 119.600 -0.314 0.000 2.631 176 M HA 0.799 5.279 4.480 -0.000 0.000 0.288 176 M C -1.168 174.965 176.300 -0.278 0.000 1.260 176 M CA -0.662 54.487 55.300 -0.251 0.000 0.842 176 M CB 2.281 34.781 32.600 -0.166 0.000 1.743 176 M HN 0.574 nan 8.290 nan 0.000 0.461 177 K N 2.817 123.023 120.400 -0.324 0.000 2.507 177 K HA 0.759 5.079 4.320 -0.000 0.000 0.252 177 K C -1.783 174.717 176.600 -0.167 0.000 0.943 177 K CA -0.614 55.455 56.287 -0.364 0.000 0.808 177 K CB 1.782 33.761 32.500 -0.869 0.000 1.142 177 K HN 0.869 nan 8.250 nan 0.000 0.426 178 I N -0.546 120.060 120.570 0.058 0.000 3.074 178 I HA 0.498 4.668 4.170 -0.000 0.000 0.310 178 I C -0.976 175.361 176.117 0.367 0.000 1.153 178 I CA -1.291 60.158 61.300 0.247 0.000 0.993 178 I CB 2.051 40.164 38.000 0.189 0.000 1.237 178 I HN 0.358 nan 8.210 nan 0.000 0.443 179 K N 2.074 122.711 120.400 0.396 0.000 2.295 179 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 179 K C -0.993 175.840 176.600 0.387 0.000 1.011 179 K CA -0.387 56.083 56.287 0.305 0.000 0.953 179 K CB 0.609 33.227 32.500 0.196 0.000 0.956 179 K HN 0.457 nan 8.250 nan 0.000 0.477 180 Y N 1.723 122.046 120.300 0.039 0.000 2.411 180 Y HA -0.085 4.465 4.550 -0.000 0.000 0.333 180 Y C 1.536 177.457 175.900 0.035 0.000 1.186 180 Y CA -0.005 57.990 58.100 -0.175 0.000 1.381 180 Y CB 0.716 38.964 38.460 -0.354 0.000 1.273 180 Y HN 0.764 nan 8.280 nan 0.000 0.546 181 T N 0.311 114.688 114.554 -0.296 0.000 3.055 181 T HA 0.203 4.553 4.350 -0.000 0.000 0.265 181 T C 1.456 175.869 174.700 -0.478 0.000 1.111 181 T CA 0.774 62.727 62.100 -0.244 0.000 1.118 181 T CB -0.369 68.467 68.868 -0.054 0.000 0.909 181 T HN 1.260 nan 8.240 nan 0.000 0.501 182 G N 1.828 109.958 108.800 -1.115 0.000 2.254 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 182 G C -0.254 174.324 174.900 -0.536 0.000 1.003 182 G CA 0.128 44.820 45.100 -0.680 0.000 0.622 182 G HN 0.966 nan 8.290 nan 0.000 0.507 183 D N -0.230 119.850 120.400 -0.532 0.000 2.857 183 D HA 0.465 5.105 4.640 -0.000 0.000 0.227 183 D C -1.925 174.386 176.300 0.018 0.000 1.192 183 D CA -1.122 52.794 54.000 -0.141 0.000 0.857 183 D CB 2.538 43.305 40.800 -0.055 0.000 1.645 183 D HN 0.078 nan 8.370 nan 0.000 0.482 184 P HA -0.125 nan 4.420 nan 0.000 0.222 184 P C 1.296 178.721 177.300 0.209 0.000 1.147 184 P CA 1.521 64.776 63.100 0.258 0.000 0.790 184 P CB 0.119 31.928 31.700 0.183 0.000 0.780 185 K N 0.700 121.179 120.400 0.131 0.000 1.984 185 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 185 K C 2.202 178.884 176.600 0.137 0.000 1.046 185 K CA 2.465 58.817 56.287 0.109 0.000 0.934 185 K CB -2.321 30.214 32.500 0.058 0.000 0.717 185 K HN 0.431 nan 8.250 nan 0.000 0.438 186 T N -2.125 112.504 114.554 0.124 0.000 2.904 186 T HA -0.030 4.319 4.350 -0.000 0.000 0.267 186 T C 1.874 176.710 174.700 0.227 0.000 1.059 186 T CA 1.230 63.421 62.100 0.151 0.000 1.137 186 T CB -0.378 68.545 68.868 0.093 0.000 0.879 186 T HN 0.306 nan 8.240 nan 0.000 0.467 187 F N 3.153 123.157 119.950 0.090 0.000 2.234 187 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 187 F C 2.594 178.474 175.800 0.134 0.000 1.087 187 F CA 1.132 59.211 58.000 0.131 0.000 1.340 187 F CB -0.295 38.846 39.000 0.235 0.000 1.031 187 F HN 0.335 nan 8.300 nan 0.000 0.500 188 S N -0.251 115.565 115.700 0.193 0.000 2.453 188 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 188 S C 2.091 176.740 174.600 0.081 0.000 1.005 188 S CA 0.538 58.796 58.200 0.097 0.000 0.949 188 S CB -1.410 61.874 63.200 0.140 0.000 0.774 188 S HN 0.706 nan 8.310 nan 0.000 0.510 189 W N 2.433 123.700 121.300 -0.054 0.000 2.381 189 W HA -0.055 4.605 4.660 -0.000 0.000 0.301 189 W C 2.309 178.759 176.519 -0.115 0.000 1.205 189 W CA 1.091 58.397 57.345 -0.066 0.000 1.285 189 W CB -0.426 29.010 29.460 -0.039 0.000 1.133 189 W HN 0.446 nan 8.180 nan 0.000 0.521 190 A N 0.644 123.338 122.820 -0.210 0.000 1.883 190 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 190 A C 2.057 179.380 177.584 -0.436 0.000 1.186 190 A CA 2.395 54.201 52.037 -0.384 0.000 0.624 190 A CB -1.208 17.533 19.000 -0.431 0.000 0.822 190 A HN 0.145 nan 8.150 nan 0.000 0.444 191 V N 0.363 120.019 119.914 -0.430 0.000 2.343 191 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 191 V C 2.562 178.509 176.094 -0.245 0.000 1.051 191 V CA 2.339 64.454 62.300 -0.308 0.000 1.036 191 V CB -0.643 31.056 31.823 -0.207 0.000 0.654 191 V HN 0.652 nan 8.190 nan 0.000 0.451 192 K N 0.468 120.717 120.400 -0.252 0.000 2.057 192 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 192 K C 2.077 178.448 176.600 -0.382 0.000 1.049 192 K CA 1.992 58.123 56.287 -0.260 0.000 0.931 192 K CB -0.193 32.189 32.500 -0.197 0.000 0.714 192 K HN 0.520 nan 8.250 nan 0.000 0.440 193 V N -1.841 117.721 119.914 -0.587 0.000 2.970 193 V HA 0.043 4.163 4.120 -0.000 0.000 0.260 193 V C 2.019 177.923 176.094 -0.315 0.000 1.100 193 V CA 1.451 63.426 62.300 -0.541 0.000 1.122 193 V CB -0.578 30.811 31.823 -0.724 0.000 0.721 193 V HN 0.265 nan 8.190 nan 0.000 0.483 194 A N 0.265 122.921 122.820 -0.272 0.000 2.119 194 A HA 0.414 4.734 4.320 -0.000 0.000 0.217 194 A C 2.077 179.571 177.584 -0.151 0.000 1.153 194 A CA 1.482 53.404 52.037 -0.191 0.000 0.692 194 A CB -1.075 17.816 19.000 -0.183 0.000 0.799 194 A HN 1.582 nan 8.150 nan 0.000 0.458 195 G N -0.281 108.427 108.800 -0.154 0.000 2.583 195 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.292 195 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.292 195 G C 0.859 175.709 174.900 -0.082 0.000 1.203 195 G CA 0.719 45.752 45.100 -0.111 0.000 0.987 195 G HN 0.414 nan 8.290 nan 0.000 0.554 196 K N -0.249 120.113 120.400 -0.064 0.000 2.442 196 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 196 K C 0.980 177.551 176.600 -0.048 0.000 1.044 196 K CA 0.769 57.029 56.287 -0.045 0.000 0.948 196 K CB -0.111 32.368 32.500 -0.035 0.000 0.762 196 K HN 0.284 nan 8.250 nan 0.000 0.472 197 V N 4.134 124.004 119.914 -0.073 0.000 2.408 197 V HA 0.104 4.224 4.120 -0.000 0.000 0.267 197 V C -2.061 173.978 176.094 -0.092 0.000 1.047 197 V CA -1.926 60.321 62.300 -0.089 0.000 0.937 197 V CB 0.619 32.376 31.823 -0.111 0.000 0.999 197 V HN 0.103 nan 8.190 nan 0.000 0.472 198 P HA 0.145 nan 4.420 nan 0.000 0.268 198 P C -0.685 176.562 177.300 -0.088 0.000 1.205 198 P CA 0.050 63.123 63.100 -0.045 0.000 0.771 198 P CB 1.092 32.812 31.700 0.033 0.000 0.858 199 V N 4.480 124.363 119.914 -0.052 0.000 2.417 199 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 199 V C 0.414 176.514 176.094 0.010 0.000 1.024 199 V CA -0.589 61.682 62.300 -0.049 0.000 0.861 199 V CB 1.261 33.046 31.823 -0.063 0.000 0.985 199 V HN 0.352 nan 8.190 nan 0.000 0.436 200 L N 4.980 126.187 121.223 -0.027 0.000 2.317 200 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 200 L C 0.111 176.994 176.870 0.020 0.000 1.024 200 L CA -0.366 54.462 54.840 -0.020 0.000 0.810 200 L CB 1.647 43.650 42.059 -0.093 0.000 1.240 200 L HN 0.588 nan 8.230 nan 0.000 0.427 201 M N 2.862 122.474 119.600 0.020 0.000 2.219 201 M HA 0.123 4.603 4.480 -0.000 0.000 0.353 201 M C 0.353 176.657 176.300 0.006 0.000 1.304 201 M CA 0.102 55.404 55.300 0.003 0.000 1.115 201 M CB 1.135 33.599 32.600 -0.228 0.000 1.664 201 M HN 0.719 nan 8.290 nan 0.000 0.459 202 S N 4.162 119.913 115.700 0.085 0.000 2.465 202 S HA 0.258 4.728 4.470 -0.000 0.000 0.280 202 S C 1.200 175.894 174.600 0.155 0.000 1.232 202 S CA -0.027 58.255 58.200 0.137 0.000 1.066 202 S CB 0.733 64.099 63.200 0.277 0.000 0.929 202 S HN 0.920 nan 8.310 nan 0.000 0.494 203 G N 4.157 113.073 108.800 0.193 0.000 2.480 203 G HA2 0.326 4.286 3.960 -0.000 0.000 0.216 203 G HA3 0.326 4.286 3.960 -0.000 0.000 0.216 203 G C 1.046 176.102 174.900 0.261 0.000 1.200 203 G CA 0.460 45.735 45.100 0.292 0.000 0.782 203 G HN 1.907 nan 8.290 nan 0.000 0.554 204 G N -0.348 108.563 108.800 0.185 0.000 2.660 204 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 204 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 204 G C -2.604 172.317 174.900 0.034 0.000 1.345 204 G CA -0.231 44.946 45.100 0.127 0.000 0.877 204 G HN 0.572 nan 8.290 nan 0.000 0.549 205 P HA 0.258 nan 4.420 nan 0.000 0.269 205 P C -0.138 177.108 177.300 -0.091 0.000 1.209 205 P CA -0.032 63.024 63.100 -0.074 0.000 0.776 205 P CB 0.614 32.280 31.700 -0.056 0.000 0.876 206 K N 2.416 122.723 120.400 -0.156 0.000 2.430 206 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 206 K C -0.243 176.295 176.600 -0.104 0.000 1.063 206 K CA -0.130 56.048 56.287 -0.181 0.000 1.071 206 K CB -0.369 32.008 32.500 -0.204 0.000 0.899 206 K HN 0.433 nan 8.250 nan 0.000 0.473 207 T N 2.200 116.712 114.554 -0.069 0.000 2.916 207 T HA 0.142 4.492 4.350 -0.000 0.000 0.303 207 T C 0.431 175.105 174.700 -0.043 0.000 1.025 207 T CA -0.545 61.555 62.100 -0.000 0.000 1.142 207 T CB 0.846 69.782 68.868 0.112 0.000 0.947 207 T HN 0.641 nan 8.240 nan 0.000 0.544 208 K N 2.194 122.578 120.400 -0.026 0.000 2.436 208 K HA 0.487 4.807 4.320 -0.000 0.000 0.282 208 K C 0.890 177.471 176.600 -0.031 0.000 1.044 208 K CA 0.011 56.277 56.287 -0.035 0.000 1.028 208 K CB -1.368 31.119 32.500 -0.021 0.000 0.919 208 K HN 2.011 nan 8.250 nan 0.000 0.474 209 T N -0.496 114.022 114.554 -0.060 0.000 0.541 209 T HA -0.152 4.197 4.350 -0.000 0.000 0.774 209 T C 0.564 175.213 174.700 -0.086 0.000 0.992 209 T CA 1.006 63.065 62.100 -0.067 0.000 4.077 209 T CB -1.006 67.845 68.868 -0.028 0.000 2.303 209 T HN 0.840 nan 8.240 nan 0.000 0.398 210 E N 2.356 122.457 120.200 -0.165 0.000 2.152 210 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 210 E C 2.639 179.294 176.600 0.092 0.000 0.983 210 E CA 1.456 57.697 56.400 -0.266 0.000 0.818 210 E CB -0.377 28.976 29.700 -0.579 0.000 0.758 210 E HN 0.957 nan 8.360 nan 0.000 0.467 211 E N 1.295 121.539 120.200 0.073 0.000 2.106 211 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 211 E C 1.521 178.181 176.600 0.101 0.000 0.984 211 E CA 1.579 58.041 56.400 0.104 0.000 0.806 211 E CB -0.695 29.039 29.700 0.057 0.000 0.750 211 E HN 0.160 nan 8.360 nan 0.000 0.458 212 D N -0.954 119.498 120.400 0.087 0.000 2.158 212 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 212 D C 1.577 177.959 176.300 0.138 0.000 0.995 212 D CA 1.228 55.281 54.000 0.089 0.000 0.846 212 D CB -0.364 40.479 40.800 0.072 0.000 0.941 212 D HN 0.489 nan 8.370 nan 0.000 0.456 213 F N 0.547 120.530 119.950 0.055 0.000 2.149 213 F HA 0.055 4.582 4.527 -0.000 0.000 0.294 213 F C 2.084 177.920 175.800 0.061 0.000 1.095 213 F CA 0.700 58.749 58.000 0.081 0.000 1.276 213 F CB -0.206 38.908 39.000 0.191 0.000 1.023 213 F HN -0.121 nan 8.300 nan 0.000 0.480 214 L N 0.581 121.931 121.223 0.212 0.000 2.127 214 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 214 L C 2.765 179.570 176.870 -0.109 0.000 1.089 214 L CA 1.814 56.676 54.840 0.038 0.000 0.757 214 L CB -1.101 41.046 42.059 0.147 0.000 0.899 214 L HN 0.269 nan 8.230 nan 0.000 0.434 215 K N -0.241 120.115 120.400 -0.072 0.000 2.062 215 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 215 K C 1.859 178.352 176.600 -0.179 0.000 1.051 215 K CA 1.319 57.556 56.287 -0.084 0.000 0.941 215 K CB -0.788 31.701 32.500 -0.018 0.000 0.719 215 K HN 0.392 nan 8.250 nan 0.000 0.440 216 Q N 0.074 119.720 119.800 -0.258 0.000 2.077 216 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 216 Q C 2.304 177.875 176.000 -0.715 0.000 0.989 216 Q CA 1.936 57.448 55.803 -0.485 0.000 0.853 216 Q CB -0.561 27.860 28.738 -0.529 0.000 0.907 216 Q HN 0.384 nan 8.270 nan 0.000 0.418 217 V N 1.012 120.515 119.914 -0.685 0.000 2.255 217 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 217 V C 2.583 178.446 176.094 -0.385 0.000 1.051 217 V CA 2.486 64.430 62.300 -0.593 0.000 1.018 217 V CB -1.426 30.072 31.823 -0.543 0.000 0.641 217 V HN 0.621 nan 8.190 nan 0.000 0.445 218 E N 0.403 120.441 120.200 -0.271 0.000 2.085 218 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 218 E C 2.327 178.844 176.600 -0.137 0.000 0.994 218 E CA 1.723 58.025 56.400 -0.164 0.000 0.801 218 E CB -1.434 28.205 29.700 -0.101 0.000 0.743 218 E HN 0.682 nan 8.360 nan 0.000 0.453 219 G N -0.118 108.590 108.800 -0.153 0.000 2.408 219 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 219 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 219 G C 1.937 176.789 174.900 -0.080 0.000 1.150 219 G CA 1.016 46.082 45.100 -0.057 0.000 0.776 219 G HN 0.437 nan 8.290 nan 0.000 0.542 220 V N 0.556 120.262 119.914 -0.347 0.000 2.343 220 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 220 V C 2.919 178.983 176.094 -0.050 0.000 1.051 220 V CA 1.452 63.568 62.300 -0.307 0.000 1.036 220 V CB -0.199 31.228 31.823 -0.660 0.000 0.654 220 V HN 0.371 nan 8.190 nan 0.000 0.451 221 L N 0.082 121.242 121.223 -0.104 0.000 2.056 221 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 221 L C 2.623 179.496 176.870 0.005 0.000 1.078 221 L CA 2.084 56.894 54.840 -0.049 0.000 0.749 221 L CB -0.561 41.447 42.059 -0.085 0.000 0.901 221 L HN 0.555 nan 8.230 nan 0.000 0.433 222 E N 0.369 120.574 120.200 0.009 0.000 2.285 222 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 222 E C 2.022 178.666 176.600 0.074 0.000 0.997 222 E CA 0.854 57.274 56.400 0.034 0.000 0.845 222 E CB -0.156 29.559 29.700 0.026 0.000 0.782 222 E HN 0.354 nan 8.360 nan 0.000 0.491 223 A N 1.222 124.118 122.820 0.126 0.000 2.121 223 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 223 A C 1.999 179.664 177.584 0.135 0.000 1.154 223 A CA 1.075 53.226 52.037 0.190 0.000 0.679 223 A CB -0.669 18.574 19.000 0.405 0.000 0.795 223 A HN 0.636 nan 8.150 nan 0.000 0.458 224 G N -2.623 106.239 108.800 0.104 0.000 2.148 224 G HA2 0.184 4.144 3.960 -0.000 0.000 0.203 224 G HA3 0.184 4.144 3.960 -0.000 0.000 0.203 224 G C 0.353 175.290 174.900 0.062 0.000 0.993 224 G CA 0.203 45.340 45.100 0.062 0.000 0.661 224 G HN 1.509 nan 8.290 nan 0.000 0.518 225 A N -0.412 122.476 122.820 0.113 0.000 2.425 225 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 225 A C 1.530 179.148 177.584 0.057 0.000 1.077 225 A CA 0.676 52.781 52.037 0.114 0.000 0.781 225 A CB 0.424 19.565 19.000 0.235 0.000 1.020 225 A HN 1.286 nan 8.150 nan 0.000 0.494 226 L N 1.095 122.349 121.223 0.053 0.000 2.291 226 L HA 0.335 4.675 4.340 -0.000 0.000 0.214 226 L C 1.073 177.965 176.870 0.036 0.000 1.120 226 L CA 2.296 57.172 54.840 0.058 0.000 0.799 226 L CB -0.446 41.671 42.059 0.096 0.000 0.925 226 L HN 1.261 nan 8.230 nan 0.000 0.446 227 G N -0.889 107.912 108.800 0.002 0.000 2.403 227 G HA2 0.142 4.102 3.960 -0.000 0.000 0.223 227 G HA3 0.142 4.102 3.960 -0.000 0.000 0.223 227 G C -1.319 173.527 174.900 -0.090 0.000 1.287 227 G CA -0.228 44.833 45.100 -0.065 0.000 0.982 227 G HN 0.440 nan 8.290 nan 0.000 0.471 228 I N -2.229 118.266 120.570 -0.124 0.000 2.730 228 I HA 0.873 5.043 4.170 -0.000 0.000 0.298 228 I C -0.240 175.827 176.117 -0.083 0.000 1.089 228 I CA -1.249 59.982 61.300 -0.114 0.000 1.041 228 I CB 2.331 40.249 38.000 -0.138 0.000 1.235 228 I HN 1.266 nan 8.210 nan 0.000 0.423 229 A N 5.703 128.498 122.820 -0.042 0.000 2.316 229 A HA 0.639 4.958 4.320 -0.000 0.000 0.324 229 A C -0.849 176.792 177.584 0.095 0.000 1.375 229 A CA -0.586 51.450 52.037 -0.002 0.000 0.882 229 A CB 0.883 19.832 19.000 -0.085 0.000 1.152 229 A HN 0.682 nan 8.150 nan 0.000 0.512 230 V N 3.236 123.213 119.914 0.104 0.000 2.483 230 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 230 V C 0.671 176.867 176.094 0.170 0.000 1.035 230 V CA 0.678 63.052 62.300 0.123 0.000 0.896 230 V CB 1.657 33.527 31.823 0.078 0.000 0.986 230 V HN 0.984 nan 8.190 nan 0.000 0.447 231 G N 4.654 113.491 108.800 0.061 0.000 2.446 231 G HA2 0.135 4.095 3.960 -0.000 0.000 0.202 231 G HA3 0.135 4.095 3.960 -0.000 0.000 0.202 231 G C 1.044 175.276 174.900 -1.113 0.000 1.842 231 G CA -0.053 45.016 45.100 -0.052 0.000 0.703 231 G HN 0.596 nan 8.290 nan 0.000 0.731 232 R N 0.598 120.336 120.500 -1.270 0.000 2.105 232 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 232 R C 2.174 177.974 176.300 -0.834 0.000 1.135 232 R CA 1.245 56.451 56.100 -1.491 0.000 0.967 232 R CB -0.170 29.610 30.300 -0.867 0.000 0.861 232 R HN 0.247 nan 8.270 nan 0.000 0.442 233 N N 0.053 118.386 118.700 -0.612 0.000 2.519 233 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 233 N C 1.321 176.660 175.510 -0.286 0.000 1.062 233 N CA 0.879 53.605 53.050 -0.540 0.000 0.910 233 N CB 0.344 38.241 38.487 -0.984 0.000 0.958 233 N HN 0.083 nan 8.380 nan 0.000 0.445 234 V N 0.170 119.936 119.914 -0.246 0.000 2.635 234 V HA -0.012 4.108 4.120 -0.000 0.000 0.233 234 V C 2.024 178.151 176.094 0.055 0.000 1.097 234 V CA 0.630 62.947 62.300 0.029 0.000 1.134 234 V CB -0.637 31.280 31.823 0.156 0.000 0.841 234 V HN 0.436 nan 8.190 nan 0.000 0.496 235 W N 0.243 121.625 121.300 0.137 0.000 2.699 235 W HA -0.026 4.634 4.660 -0.000 0.000 0.249 235 W C 1.647 178.276 176.519 0.182 0.000 1.280 235 W CA 0.553 58.014 57.345 0.193 0.000 1.345 235 W CB -0.464 29.135 29.460 0.232 0.000 1.128 235 W HN 0.341 nan 8.180 nan 0.000 0.642 236 Q N 1.308 121.178 119.800 0.117 0.000 2.432 236 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 236 Q C 0.652 176.704 176.000 0.086 0.000 0.945 236 Q CA 0.341 56.229 55.803 0.142 0.000 0.924 236 Q CB 0.153 28.807 28.738 -0.140 0.000 1.016 236 Q HN 0.184 nan 8.270 nan 0.000 0.503 237 R N -0.700 119.834 120.500 0.056 0.000 2.357 237 R HA 0.256 4.596 4.340 -0.000 0.000 0.296 237 R C 1.295 177.645 176.300 0.083 0.000 1.052 237 R CA 0.318 56.434 56.100 0.026 0.000 0.988 237 R CB 0.686 30.970 30.300 -0.027 0.000 1.025 237 R HN 0.089 nan 8.270 nan 0.000 0.469 238 R N 2.104 122.631 120.500 0.044 0.000 2.120 238 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 238 R C 0.778 177.116 176.300 0.062 0.000 1.123 238 R CA 1.975 58.104 56.100 0.049 0.000 0.975 238 R CB -0.898 29.415 30.300 0.021 0.000 0.866 238 R HN 0.827 nan 8.270 nan 0.000 0.446 239 D N -1.028 119.403 120.400 0.050 0.000 3.071 239 D HA 0.425 5.064 4.640 -0.000 0.000 0.259 239 D C 1.109 177.478 176.300 0.115 0.000 1.331 239 D CA 0.301 54.341 54.000 0.066 0.000 0.861 239 D CB 0.261 41.081 40.800 0.035 0.000 1.059 239 D HN 0.302 nan 8.370 nan 0.000 0.486 240 A N 0.624 123.530 122.820 0.143 0.000 1.865 240 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 240 A C 1.918 179.580 177.584 0.130 0.000 1.191 240 A CA 1.133 53.276 52.037 0.176 0.000 0.623 240 A CB -0.600 18.549 19.000 0.248 0.000 0.826 240 A HN 0.395 nan 8.150 nan 0.000 0.444 241 L N -0.314 120.956 121.223 0.078 0.000 2.093 241 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 241 L C 2.200 179.094 176.870 0.039 0.000 1.085 241 L CA 2.232 57.077 54.840 0.008 0.000 0.755 241 L CB -0.585 41.467 42.059 -0.012 0.000 0.904 241 L HN 0.397 nan 8.230 nan 0.000 0.435 242 K N -1.356 119.095 120.400 0.086 0.000 2.009 242 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 242 K C 2.171 178.875 176.600 0.172 0.000 1.049 242 K CA 1.994 58.346 56.287 0.108 0.000 0.929 242 K CB -0.433 32.132 32.500 0.107 0.000 0.714 242 K HN 0.292 nan 8.250 nan 0.000 0.440 243 F N 1.304 121.272 119.950 0.031 0.000 2.134 243 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 243 F C 2.099 177.955 175.800 0.093 0.000 1.097 243 F CA 1.140 59.169 58.000 0.048 0.000 1.264 243 F CB -0.658 38.357 39.000 0.024 0.000 1.001 243 F HN 0.069 nan 8.300 nan 0.000 0.479 244 A N 0.457 123.318 122.820 0.069 0.000 1.908 244 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 244 A C 2.405 180.024 177.584 0.058 0.000 1.181 244 A CA 1.726 53.803 52.037 0.067 0.000 0.627 244 A CB -0.668 18.237 19.000 -0.159 0.000 0.818 244 A HN 0.415 nan 8.150 nan 0.000 0.445 245 R N -0.845 119.658 120.500 0.005 0.000 2.115 245 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 245 R C 2.311 178.629 176.300 0.030 0.000 1.100 245 R CA 0.995 57.111 56.100 0.027 0.000 0.980 245 R CB -0.321 29.988 30.300 0.015 0.000 0.875 245 R HN 0.519 nan 8.270 nan 0.000 0.445 246 A N 0.806 123.631 122.820 0.008 0.000 2.016 246 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 246 A C 2.055 179.569 177.584 -0.117 0.000 1.162 246 A CA 0.597 52.625 52.037 -0.015 0.000 0.662 246 A CB -0.190 18.849 19.000 0.064 0.000 0.812 246 A HN 0.166 nan 8.150 nan 0.000 0.450 247 L N -0.916 120.178 121.223 -0.214 0.000 2.109 247 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 247 L C 3.055 179.802 176.870 -0.206 0.000 1.086 247 L CA 0.932 55.610 54.840 -0.270 0.000 0.760 247 L CB -0.396 41.476 42.059 -0.312 0.000 0.910 247 L HN 0.452 nan 8.230 nan 0.000 0.437 248 A N 0.240 123.023 122.820 -0.062 0.000 1.845 248 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 248 A C 2.368 179.870 177.584 -0.137 0.000 1.195 248 A CA 2.215 54.179 52.037 -0.122 0.000 0.616 248 A CB -1.088 18.053 19.000 0.236 0.000 0.832 248 A HN 0.430 nan 8.150 nan 0.000 0.443 249 E N -0.516 119.677 120.200 -0.011 0.000 2.130 249 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 249 E C 1.955 178.531 176.600 -0.040 0.000 0.998 249 E CA 1.815 58.223 56.400 0.013 0.000 0.806 249 E CB -0.943 28.770 29.700 0.022 0.000 0.738 249 E HN 0.674 nan 8.360 nan 0.000 0.459 250 L N -0.039 121.124 121.223 -0.100 0.000 2.044 250 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 250 L C 2.628 179.400 176.870 -0.163 0.000 1.075 250 L CA 1.717 56.488 54.840 -0.116 0.000 0.747 250 L CB -0.262 41.719 42.059 -0.131 0.000 0.903 250 L HN 0.242 nan 8.230 nan 0.000 0.435 251 V N -0.889 118.847 119.914 -0.297 0.000 2.283 251 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 251 V C 2.247 178.204 176.094 -0.230 0.000 1.039 251 V CA 1.683 63.767 62.300 -0.360 0.000 1.016 251 V CB -0.875 30.581 31.823 -0.612 0.000 0.650 251 V HN 0.428 nan 8.190 nan 0.000 0.449 252 Y N 1.161 121.446 120.300 -0.025 0.000 2.583 252 Y HA 0.419 4.969 4.550 -0.000 0.000 0.293 252 Y C 1.632 177.527 175.900 -0.009 0.000 1.157 252 Y CA 0.049 58.141 58.100 -0.012 0.000 1.315 252 Y CB -1.256 37.204 38.460 0.001 0.000 1.021 252 Y HN 0.345 nan 8.280 nan 0.000 0.536 253 G N 0.000 108.849 108.800 0.082 0.000 5.446 253 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 253 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 253 G CA 0.000 45.132 45.100 0.053 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925