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 2hk1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KHGIYYSYWE HEWSAKFGPY IEKVAKLGFD IIEVAAHHIN EYSDAELATI DATA SEQUENCE RKSAKDNGII LTAGIGPSKT KNLSSEDAAV RAAGKAFFER TLSNVAKLDI DATA SEQUENCE HTIGGALHSY WPIDYSQPVD KAGDYARGVE GINGIADFAN DLGINLCIEV DATA SEQUENCE LNRFENHVLN TAAEGVAFVK DVGKNNVKVX LDTFHXNIEE DSFGDAIRTA DATA SEQUENCE GPLLGHFHTG ESNRRVPGKG RXPWHEIGLA LRDINYTGAV IXEPFVKTGG DATA SEQUENCE TIGSDIKVWR DLSGGADIAK XDEDARNALA FSRFVLGG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.313 56.287 0.044 0.000 0.838 2 K CB 0.000 32.546 32.500 0.077 0.000 1.064 3 H N -0.503 118.653 119.070 0.143 0.000 2.469 3 H HA 0.812 5.368 4.556 -0.000 0.000 0.342 3 H C 0.106 175.625 175.328 0.319 0.000 1.115 3 H CA -0.303 55.864 56.048 0.199 0.000 1.204 3 H CB 2.086 31.926 29.762 0.131 0.000 1.492 3 H HN 0.740 nan 8.280 nan 0.000 0.499 4 G N 0.999 110.068 108.800 0.447 0.000 2.727 4 G HA2 0.569 4.529 3.960 -0.000 0.000 0.289 4 G HA3 0.569 4.529 3.960 -0.000 0.000 0.289 4 G C -1.571 173.440 174.900 0.186 0.000 1.418 4 G CA -0.681 44.656 45.100 0.395 0.000 0.818 4 G HN 0.641 nan 8.290 nan 0.000 0.486 5 I N -0.923 119.553 120.570 -0.156 0.000 2.769 5 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 5 I C -1.578 174.500 176.117 -0.066 0.000 1.128 5 I CA -1.237 59.891 61.300 -0.287 0.000 1.031 5 I CB 2.381 39.921 38.000 -0.767 0.000 1.235 5 I HN 0.509 nan 8.210 nan 0.000 0.423 6 Y N 7.415 127.573 120.300 -0.238 0.000 2.436 6 Y HA 0.114 4.664 4.550 -0.000 0.000 0.343 6 Y C 0.490 176.339 175.900 -0.084 0.000 1.008 6 Y CA -0.994 57.028 58.100 -0.130 0.000 1.241 6 Y CB 0.386 38.706 38.460 -0.232 0.000 1.153 6 Y HN 0.612 nan 8.280 nan 0.000 0.521 7 Y N 1.792 122.072 120.300 -0.033 0.000 2.315 7 Y HA -0.159 4.390 4.550 -0.000 0.000 0.288 7 Y C 1.812 177.509 175.900 -0.338 0.000 1.154 7 Y CA 1.494 59.524 58.100 -0.117 0.000 1.229 7 Y CB -1.081 37.245 38.460 -0.224 0.000 0.980 7 Y HN 0.462 nan 8.280 nan 0.000 0.540 8 S N 0.199 114.962 115.700 -1.562 0.000 2.465 8 S HA -0.233 4.237 4.470 -0.000 0.000 0.241 8 S C 1.550 175.716 174.600 -0.724 0.000 1.000 8 S CA 1.109 58.550 58.200 -1.264 0.000 0.964 8 S CB -0.894 61.659 63.200 -1.079 0.000 0.763 8 S HN 0.775 nan 8.310 nan 0.000 0.512 9 Y N 0.848 120.650 120.300 -0.831 0.000 2.193 9 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 9 Y C 1.696 177.160 175.900 -0.728 0.000 1.166 9 Y CA 1.426 59.019 58.100 -0.845 0.000 1.181 9 Y CB -0.344 37.497 38.460 -1.031 0.000 0.976 9 Y HN 0.383 nan 8.280 nan 0.000 0.520 10 W N 0.961 121.926 121.300 -0.558 0.000 3.003 10 W HA 0.093 4.753 4.660 -0.000 0.000 0.257 10 W C 0.546 176.781 176.519 -0.474 0.000 1.308 10 W CA 0.285 57.337 57.345 -0.489 0.000 1.529 10 W CB 0.076 29.467 29.460 -0.115 0.000 1.115 10 W HN 0.072 nan 8.180 nan 0.000 0.659 11 E N -0.799 119.168 120.200 -0.388 0.000 2.285 11 E HA 0.201 4.551 4.350 -0.000 0.000 0.254 11 E C 0.746 176.925 176.600 -0.701 0.000 1.011 11 E CA -0.196 55.946 56.400 -0.430 0.000 0.873 11 E CB 0.752 30.308 29.700 -0.240 0.000 1.229 11 E HN 0.083 nan 8.360 nan 0.000 0.422 12 H N -0.728 118.254 119.070 -0.146 0.000 3.457 12 H HA 0.288 4.844 4.556 -0.000 0.000 0.255 12 H C -0.255 174.920 175.328 -0.255 0.000 1.082 12 H CA 0.103 56.035 56.048 -0.193 0.000 1.189 12 H CB 1.562 31.257 29.762 -0.112 0.000 1.511 12 H HN 0.250 nan 8.280 nan 0.000 0.527 13 E N 0.075 120.222 120.200 -0.087 0.000 2.210 13 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 13 E C -0.287 176.336 176.600 0.040 0.000 0.883 13 E CA -0.540 55.828 56.400 -0.054 0.000 0.761 13 E CB 1.022 30.773 29.700 0.084 0.000 1.156 13 E HN 0.113 nan 8.360 nan 0.000 0.412 14 W N 1.783 123.201 121.300 0.197 0.000 2.421 14 W HA -0.163 4.497 4.660 -0.000 0.000 0.270 14 W C 1.912 178.736 176.519 0.509 0.000 1.233 14 W CA 0.958 58.475 57.345 0.286 0.000 1.226 14 W CB 0.162 29.818 29.460 0.326 0.000 1.121 14 W HN 0.545 nan 8.180 nan 0.000 0.579 15 S N -0.092 116.006 115.700 0.664 0.000 2.496 15 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 15 S C 1.199 175.989 174.600 0.316 0.000 0.996 15 S CA 0.111 58.626 58.200 0.524 0.000 0.927 15 S CB -0.642 62.723 63.200 0.274 0.000 0.774 15 S HN 0.087 nan 8.310 nan 0.000 0.524 16 A N 2.261 125.317 122.820 0.393 0.000 2.565 16 A HA 0.222 4.542 4.320 -0.000 0.000 0.237 16 A C 0.318 178.195 177.584 0.487 0.000 1.053 16 A CA -0.017 52.234 52.037 0.356 0.000 0.755 16 A CB -0.046 19.162 19.000 0.347 0.000 0.980 16 A HN 0.571 nan 8.150 nan 0.000 0.506 17 K N 1.308 121.879 120.400 0.285 0.000 2.270 17 K HA 0.308 4.628 4.320 -0.000 0.000 0.276 17 K C 0.207 176.945 176.600 0.230 0.000 1.023 17 K CA 0.039 56.436 56.287 0.182 0.000 0.955 17 K CB 0.457 32.978 32.500 0.034 0.000 0.975 17 K HN 0.722 nan 8.250 nan 0.000 0.471 18 F N -0.024 119.938 119.950 0.020 0.000 2.754 18 F HA 0.234 4.760 4.527 -0.000 0.000 0.297 18 F C 1.577 177.368 175.800 -0.014 0.000 1.122 18 F CA -0.194 57.647 58.000 -0.266 0.000 1.400 18 F CB -0.732 37.722 39.000 -0.910 0.000 1.117 18 F HN 0.654 nan 8.300 nan 0.000 0.587 19 G N 2.267 110.915 108.800 -0.254 0.000 2.649 19 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 19 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 19 G C -0.510 174.375 174.900 -0.025 0.000 1.189 19 G CA 1.451 46.457 45.100 -0.157 0.000 0.777 19 G HN 0.342 nan 8.290 nan 0.000 0.602 20 P HA -0.074 nan 4.420 nan 0.000 0.218 20 P C 1.098 178.264 177.300 -0.224 0.000 1.148 20 P CA 0.843 63.841 63.100 -0.170 0.000 0.822 20 P CB -0.131 31.411 31.700 -0.264 0.000 0.784 21 Y N -0.950 119.343 120.300 -0.012 0.000 2.421 21 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 21 Y C 2.262 178.152 175.900 -0.016 0.000 1.136 21 Y CA 0.627 58.707 58.100 -0.033 0.000 1.255 21 Y CB -1.031 37.470 38.460 0.069 0.000 0.991 21 Y HN -0.081 nan 8.280 nan 0.000 0.552 22 I N -0.014 120.642 120.570 0.144 0.000 2.151 22 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 22 I C 2.538 178.689 176.117 0.057 0.000 1.080 22 I CA 1.965 63.329 61.300 0.108 0.000 1.339 22 I CB -0.315 37.747 38.000 0.103 0.000 1.039 22 I HN 0.319 nan 8.210 nan 0.000 0.409 23 E N 1.166 121.372 120.200 0.009 0.000 2.076 23 E HA -0.237 4.113 4.350 -0.000 0.000 0.190 23 E C 2.256 178.844 176.600 -0.020 0.000 0.979 23 E CA 0.826 57.222 56.400 -0.007 0.000 0.807 23 E CB 0.088 29.767 29.700 -0.034 0.000 0.761 23 E HN 0.291 nan 8.360 nan 0.000 0.454 24 K N 0.522 120.874 120.400 -0.081 0.000 2.001 24 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 24 K C 2.099 178.679 176.600 -0.035 0.000 1.050 24 K CA 1.786 57.997 56.287 -0.126 0.000 0.934 24 K CB -0.212 32.103 32.500 -0.307 0.000 0.718 24 K HN 0.043 nan 8.250 nan 0.000 0.443 25 V N 1.414 121.331 119.914 0.006 0.000 2.332 25 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 25 V C 2.501 178.734 176.094 0.232 0.000 1.055 25 V CA 2.062 64.431 62.300 0.115 0.000 1.038 25 V CB -0.819 31.060 31.823 0.093 0.000 0.651 25 V HN 0.549 nan 8.190 nan 0.000 0.450 26 A N -0.463 122.449 122.820 0.152 0.000 1.902 26 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 26 A C 2.243 179.904 177.584 0.129 0.000 1.181 26 A CA 1.607 53.733 52.037 0.148 0.000 0.623 26 A CB -0.384 18.671 19.000 0.092 0.000 0.818 26 A HN 0.426 nan 8.150 nan 0.000 0.443 27 K N -0.096 120.361 120.400 0.094 0.000 2.211 27 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 27 K C 1.633 178.294 176.600 0.101 0.000 1.050 27 K CA 0.750 57.080 56.287 0.070 0.000 0.945 27 K CB -0.531 31.990 32.500 0.035 0.000 0.732 27 K HN 0.560 nan 8.250 nan 0.000 0.451 28 L N -0.320 121.013 121.223 0.184 0.000 2.465 28 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 28 L C 1.278 178.215 176.870 0.111 0.000 1.145 28 L CA 0.820 55.798 54.840 0.231 0.000 0.834 28 L CB -0.280 42.065 42.059 0.477 0.000 0.944 28 L HN 0.429 nan 8.230 nan 0.000 0.451 29 G N -1.103 107.762 108.800 0.109 0.000 2.184 29 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 29 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 29 G C 0.130 175.001 174.900 -0.049 0.000 0.995 29 G CA -0.656 44.432 45.100 -0.020 0.000 0.651 29 G HN 0.110 nan 8.290 nan 0.000 0.511 30 F N 1.972 121.974 119.950 0.086 0.000 2.518 30 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 30 F C 1.550 177.412 175.800 0.103 0.000 1.118 30 F CA 0.255 58.320 58.000 0.108 0.000 1.287 30 F CB 0.654 39.737 39.000 0.138 0.000 1.132 30 F HN -0.042 nan 8.300 nan 0.000 0.587 31 D N 2.184 122.754 120.400 0.283 0.000 2.194 31 D HA 0.049 4.689 4.640 -0.000 0.000 0.204 31 D C 0.565 176.987 176.300 0.203 0.000 0.964 31 D CA 1.416 55.536 54.000 0.201 0.000 0.846 31 D CB 0.436 41.343 40.800 0.179 0.000 0.962 31 D HN 0.256 nan 8.370 nan 0.000 0.490 32 I N 0.458 121.183 120.570 0.258 0.000 2.730 32 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 32 I C -0.840 175.382 176.117 0.175 0.000 1.089 32 I CA -0.974 60.444 61.300 0.197 0.000 1.041 32 I CB 3.409 41.523 38.000 0.190 0.000 1.235 32 I HN -0.256 nan 8.210 nan 0.000 0.423 33 I N 3.918 124.557 120.570 0.115 0.000 2.447 33 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 33 I C -0.714 175.444 176.117 0.069 0.000 1.023 33 I CA -0.225 61.126 61.300 0.084 0.000 1.083 33 I CB 1.702 39.749 38.000 0.077 0.000 1.245 33 I HN 0.682 nan 8.210 nan 0.000 0.434 34 E N 7.114 127.391 120.200 0.128 0.000 2.197 34 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 34 E C -1.201 175.545 176.600 0.244 0.000 0.995 34 E CA -0.690 55.787 56.400 0.128 0.000 0.808 34 E CB 1.666 31.436 29.700 0.116 0.000 1.093 34 E HN 0.505 nan 8.360 nan 0.000 0.394 35 V N 0.762 120.694 119.914 0.029 0.000 3.113 35 V HA 0.880 5.000 4.120 -0.000 0.000 0.316 35 V C -0.373 175.807 176.094 0.143 0.000 1.125 35 V CA -0.823 61.464 62.300 -0.021 0.000 1.026 35 V CB 1.463 32.640 31.823 -1.076 0.000 1.080 35 V HN 0.772 nan 8.190 nan 0.000 0.444 36 A N 1.172 124.151 122.820 0.265 0.000 2.354 36 A HA 0.755 5.075 4.320 -0.000 0.000 0.281 36 A C 1.206 178.790 177.584 -0.001 0.000 1.174 36 A CA 0.073 52.197 52.037 0.146 0.000 0.828 36 A CB 0.668 19.701 19.000 0.055 0.000 1.099 36 A HN 1.984 nan 8.150 nan 0.000 0.516 37 A N 2.191 125.060 122.820 0.081 0.000 2.066 37 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 37 A C 1.768 179.443 177.584 0.152 0.000 1.157 37 A CA 1.425 53.521 52.037 0.098 0.000 0.670 37 A CB -0.801 18.240 19.000 0.069 0.000 0.804 37 A HN 1.048 nan 8.150 nan 0.000 0.453 38 H N -1.197 117.970 119.070 0.161 0.000 2.456 38 H HA -0.126 4.429 4.556 -0.000 0.000 0.296 38 H C 1.551 177.066 175.328 0.312 0.000 1.079 38 H CA 1.567 57.770 56.048 0.258 0.000 1.322 38 H CB -0.901 29.034 29.762 0.289 0.000 1.388 38 H HN 0.771 nan 8.280 nan 0.000 0.538 39 H N 0.794 119.708 119.070 -0.260 0.000 2.387 39 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 39 H C 2.343 177.674 175.328 0.005 0.000 1.090 39 H CA 0.864 56.825 56.048 -0.144 0.000 1.332 39 H CB 0.288 30.058 29.762 0.013 0.000 1.386 39 H HN 0.271 nan 8.280 nan 0.000 0.516 40 I N 1.335 122.112 120.570 0.344 0.000 2.502 40 I HA -0.283 3.887 4.170 -0.000 0.000 0.258 40 I C 1.552 177.805 176.117 0.227 0.000 1.172 40 I CA 0.802 62.330 61.300 0.379 0.000 1.430 40 I CB -0.242 37.920 38.000 0.270 0.000 1.086 40 I HN 0.358 nan 8.210 nan 0.000 0.440 41 N N 0.695 119.473 118.700 0.131 0.000 2.409 41 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 41 N C 1.407 176.940 175.510 0.038 0.000 1.032 41 N CA 0.817 53.918 53.050 0.085 0.000 0.898 41 N CB -0.034 38.508 38.487 0.092 0.000 0.971 41 N HN 0.435 nan 8.380 nan 0.000 0.441 42 E N -0.031 120.128 120.200 -0.067 0.000 2.489 42 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 42 E C -0.232 176.262 176.600 -0.177 0.000 1.057 42 E CA 0.095 56.401 56.400 -0.156 0.000 0.866 42 E CB -0.033 29.509 29.700 -0.263 0.000 0.916 42 E HN 0.354 nan 8.360 nan 0.000 0.500 43 Y N 1.491 121.798 120.300 0.012 0.000 2.320 43 Y HA 0.108 4.658 4.550 -0.000 0.000 0.324 43 Y C 1.283 177.186 175.900 0.004 0.000 1.190 43 Y CA -1.100 56.995 58.100 -0.007 0.000 1.215 43 Y CB 0.917 39.367 38.460 -0.017 0.000 1.221 43 Y HN -0.186 nan 8.280 nan 0.000 0.486 44 S N 0.072 115.883 115.700 0.185 0.000 2.624 44 S HA 0.088 4.558 4.470 -0.000 0.000 0.263 44 S C 0.489 175.138 174.600 0.082 0.000 1.287 44 S CA -0.640 57.620 58.200 0.100 0.000 0.990 44 S CB 0.819 64.060 63.200 0.068 0.000 0.950 44 S HN 0.645 nan 8.310 nan 0.000 0.561 45 D N 1.034 121.466 120.400 0.054 0.000 2.218 45 D HA 0.013 4.653 4.640 -0.000 0.000 0.204 45 D C 2.029 178.339 176.300 0.018 0.000 0.976 45 D CA 1.550 55.573 54.000 0.037 0.000 0.853 45 D CB -0.594 40.224 40.800 0.030 0.000 0.939 45 D HN 0.674 nan 8.370 nan 0.000 0.481 46 A N 0.680 123.509 122.820 0.016 0.000 1.898 46 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 46 A C 2.018 179.588 177.584 -0.024 0.000 1.183 46 A CA 1.018 53.054 52.037 -0.001 0.000 0.622 46 A CB -0.339 18.663 19.000 0.003 0.000 0.824 46 A HN 0.167 nan 8.150 nan 0.000 0.444 47 E N 0.085 120.271 120.200 -0.022 0.000 2.106 47 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 47 E C 1.855 178.344 176.600 -0.186 0.000 0.984 47 E CA 1.002 57.344 56.400 -0.095 0.000 0.806 47 E CB -0.295 29.385 29.700 -0.033 0.000 0.750 47 E HN 0.600 nan 8.360 nan 0.000 0.458 48 L N 0.595 121.754 121.223 -0.107 0.000 2.141 48 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 48 L C 2.580 179.410 176.870 -0.066 0.000 1.094 48 L CA 0.740 55.522 54.840 -0.096 0.000 0.763 48 L CB -0.447 41.612 42.059 0.001 0.000 0.908 48 L HN 0.144 nan 8.230 nan 0.000 0.437 49 A N -0.304 122.489 122.820 -0.045 0.000 1.902 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 49 A C 2.371 179.929 177.584 -0.043 0.000 1.181 49 A CA 2.288 54.306 52.037 -0.031 0.000 0.623 49 A CB -0.858 18.130 19.000 -0.020 0.000 0.818 49 A HN 0.338 nan 8.150 nan 0.000 0.443 50 T N 0.501 115.015 114.554 -0.067 0.000 2.652 50 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 50 T C 1.802 176.459 174.700 -0.072 0.000 1.039 50 T CA 1.698 63.755 62.100 -0.072 0.000 1.153 50 T CB -0.484 68.325 68.868 -0.098 0.000 0.863 50 T HN 0.430 nan 8.240 nan 0.000 0.428 51 I N 0.603 121.108 120.570 -0.108 0.000 2.091 51 I HA -0.250 3.920 4.170 -0.000 0.000 0.239 51 I C 2.831 178.944 176.117 -0.006 0.000 1.061 51 I CA 1.604 62.864 61.300 -0.067 0.000 1.317 51 I CB -0.425 37.520 38.000 -0.091 0.000 1.031 51 I HN 0.149 nan 8.210 nan 0.000 0.401 52 R N 1.239 121.734 120.500 -0.009 0.000 2.091 52 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 52 R C 2.350 178.654 176.300 0.006 0.000 1.136 52 R CA 1.863 57.967 56.100 0.005 0.000 0.959 52 R CB -0.163 30.138 30.300 0.001 0.000 0.856 52 R HN 0.274 nan 8.270 nan 0.000 0.437 53 K N -0.350 120.047 120.400 -0.005 0.000 2.057 53 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 53 K C 2.134 178.734 176.600 0.000 0.000 1.050 53 K CA 1.521 57.806 56.287 -0.003 0.000 0.935 53 K CB -0.180 32.314 32.500 -0.011 0.000 0.715 53 K HN 0.084 nan 8.250 nan 0.000 0.439 54 S N 0.091 115.788 115.700 -0.005 0.000 2.383 54 S HA -0.176 4.293 4.470 -0.000 0.000 0.229 54 S C 1.914 176.525 174.600 0.018 0.000 1.030 54 S CA 1.405 59.605 58.200 0.000 0.000 1.002 54 S CB -0.269 62.926 63.200 -0.008 0.000 0.829 54 S HN 0.457 nan 8.310 nan 0.000 0.467 55 A N 1.983 124.819 122.820 0.028 0.000 1.873 55 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 55 A C 2.183 179.788 177.584 0.035 0.000 1.186 55 A CA 1.385 53.445 52.037 0.039 0.000 0.616 55 A CB -0.504 18.522 19.000 0.043 0.000 0.823 55 A HN 0.489 nan 8.150 nan 0.000 0.442 56 K N 0.274 120.690 120.400 0.028 0.000 2.057 56 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 56 K C 1.412 178.026 176.600 0.023 0.000 1.049 56 K CA 1.486 57.789 56.287 0.027 0.000 0.931 56 K CB -0.661 31.852 32.500 0.021 0.000 0.714 56 K HN 0.431 nan 8.250 nan 0.000 0.440 57 D N 1.032 121.442 120.400 0.017 0.000 2.117 57 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 57 D C 1.189 177.500 176.300 0.018 0.000 0.987 57 D CA 0.876 54.883 54.000 0.013 0.000 0.829 57 D CB -0.211 40.593 40.800 0.006 0.000 0.961 57 D HN 0.164 nan 8.370 nan 0.000 0.460 58 N N 0.098 118.813 118.700 0.024 0.000 2.370 58 N HA 0.072 4.812 4.740 -0.000 0.000 0.198 58 N C 0.725 176.260 175.510 0.042 0.000 1.156 58 N CA 0.475 53.544 53.050 0.031 0.000 0.839 58 N CB 0.780 39.287 38.487 0.034 0.000 0.989 58 N HN 0.121 nan 8.380 nan 0.000 0.468 59 G N 1.832 110.656 108.800 0.039 0.000 2.356 59 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 59 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 59 G C -0.060 174.877 174.900 0.061 0.000 1.022 59 G CA 0.433 45.560 45.100 0.045 0.000 0.961 59 G HN 0.458 nan 8.290 nan 0.000 0.510 60 I N -0.569 120.041 120.570 0.067 0.000 2.730 60 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 60 I C 0.150 176.314 176.117 0.078 0.000 1.089 60 I CA -1.766 59.586 61.300 0.086 0.000 1.041 60 I CB 1.630 39.691 38.000 0.102 0.000 1.235 60 I HN 0.038 nan 8.210 nan 0.000 0.423 61 I N 6.589 127.213 120.570 0.089 0.000 2.488 61 I HA 0.298 4.468 4.170 -0.000 0.000 0.299 61 I C -0.860 175.297 176.117 0.067 0.000 0.984 61 I CA -0.713 60.634 61.300 0.079 0.000 1.250 61 I CB 1.537 39.592 38.000 0.092 0.000 1.389 61 I HN 0.357 nan 8.210 nan 0.000 0.488 62 L N 4.311 125.555 121.223 0.035 0.000 2.331 62 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 62 L C -0.076 176.789 176.870 -0.008 0.000 1.022 62 L CA 0.117 54.953 54.840 -0.007 0.000 0.812 62 L CB 1.970 43.995 42.059 -0.057 0.000 1.257 62 L HN 0.556 nan 8.230 nan 0.000 0.435 63 T N 1.438 115.985 114.554 -0.011 0.000 2.903 63 T HA 0.864 5.214 4.350 -0.000 0.000 0.299 63 T C -1.132 173.547 174.700 -0.035 0.000 1.093 63 T CA -0.581 61.514 62.100 -0.010 0.000 1.002 63 T CB 2.010 70.926 68.868 0.080 0.000 1.127 63 T HN 0.662 nan 8.240 nan 0.000 0.488 64 A N 0.998 123.785 122.820 -0.055 0.000 2.413 64 A HA 0.954 5.274 4.320 -0.000 0.000 0.307 64 A C -0.100 177.465 177.584 -0.032 0.000 1.087 64 A CA -0.695 51.315 52.037 -0.045 0.000 0.750 64 A CB 1.670 20.644 19.000 -0.043 0.000 1.296 64 A HN 1.019 nan 8.150 nan 0.000 0.423 65 G N -0.176 108.598 108.800 -0.043 0.000 2.448 65 G HA2 0.637 4.597 3.960 -0.000 0.000 0.324 65 G HA3 0.637 4.597 3.960 -0.000 0.000 0.324 65 G C -1.106 173.785 174.900 -0.014 0.000 1.203 65 G CA -0.508 44.552 45.100 -0.067 0.000 0.954 65 G HN 0.655 nan 8.290 nan 0.000 0.480 66 I N 0.812 121.382 120.570 -0.001 0.000 2.534 66 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 66 I C 0.205 176.330 176.117 0.013 0.000 1.077 66 I CA -0.902 60.430 61.300 0.053 0.000 1.051 66 I CB 2.682 40.758 38.000 0.126 0.000 1.234 66 I HN 0.619 nan 8.210 nan 0.000 0.425 67 G N 6.437 115.228 108.800 -0.015 0.000 3.102 67 G HA2 0.558 4.518 3.960 -0.000 0.000 0.345 67 G HA3 0.558 4.518 3.960 -0.000 0.000 0.345 67 G C -2.716 172.212 174.900 0.047 0.000 1.200 67 G CA -1.189 43.928 45.100 0.027 0.000 1.163 67 G HN 0.261 nan 8.290 nan 0.000 0.465 68 P HA 0.062 nan 4.420 nan 0.000 0.265 68 P C 0.651 177.955 177.300 0.008 0.000 1.187 68 P CA 0.093 63.200 63.100 0.012 0.000 0.766 68 P CB 0.885 32.686 31.700 0.169 0.000 0.820 69 S N 2.151 117.749 115.700 -0.170 0.000 2.669 69 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 69 S C 1.030 175.498 174.600 -0.221 0.000 1.225 69 S CA -0.559 57.543 58.200 -0.163 0.000 0.991 69 S CB 0.974 64.020 63.200 -0.256 0.000 0.987 69 S HN 0.331 nan 8.310 nan 0.000 0.552 70 K N 0.299 120.482 120.400 -0.363 0.000 2.209 70 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 70 K C 1.916 178.248 176.600 -0.446 0.000 1.048 70 K CA 1.661 57.511 56.287 -0.730 0.000 0.940 70 K CB -0.770 31.346 32.500 -0.639 0.000 0.729 70 K HN 0.874 nan 8.250 nan 0.000 0.451 71 T N -1.171 113.208 114.554 -0.292 0.000 3.057 71 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 71 T C 0.687 175.280 174.700 -0.178 0.000 1.094 71 T CA 0.034 62.009 62.100 -0.208 0.000 1.088 71 T CB 0.118 68.884 68.868 -0.169 0.000 0.934 71 T HN 0.007 nan 8.240 nan 0.000 0.497 72 K N 2.848 123.119 120.400 -0.216 0.000 2.687 72 K HA 0.328 4.647 4.320 -0.000 0.000 0.197 72 K C -0.764 175.776 176.600 -0.100 0.000 1.049 72 K CA -0.513 55.661 56.287 -0.188 0.000 1.030 72 K CB 0.623 32.892 32.500 -0.386 0.000 1.261 72 K HN 0.513 nan 8.250 nan 0.000 0.565 73 N N 1.635 120.342 118.700 0.012 0.000 2.732 73 N HA 0.269 5.009 4.740 -0.000 0.000 0.259 73 N C 0.096 175.705 175.510 0.165 0.000 1.402 73 N CA -0.768 52.366 53.050 0.141 0.000 0.829 73 N CB 1.234 39.809 38.487 0.147 0.000 1.495 73 N HN 0.070 nan 8.380 nan 0.000 0.511 74 L N 0.294 121.641 121.223 0.207 0.000 2.446 74 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 74 L C 2.075 179.011 176.870 0.109 0.000 1.116 74 L CA 0.689 55.614 54.840 0.141 0.000 0.844 74 L CB -0.138 41.983 42.059 0.103 0.000 0.970 74 L HN 0.710 nan 8.230 nan 0.000 0.457 75 S N -2.200 113.574 115.700 0.123 0.000 2.503 75 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 75 S C 1.104 175.779 174.600 0.124 0.000 1.003 75 S CA -0.272 58.002 58.200 0.123 0.000 0.910 75 S CB -0.010 63.264 63.200 0.124 0.000 0.790 75 S HN 0.225 nan 8.310 nan 0.000 0.514 76 S N 2.375 118.139 115.700 0.106 0.000 2.561 76 S HA -0.047 4.423 4.470 -0.000 0.000 0.294 76 S C 1.307 175.943 174.600 0.060 0.000 1.294 76 S CA 0.176 58.418 58.200 0.070 0.000 1.055 76 S CB 0.403 63.610 63.200 0.012 0.000 0.819 76 S HN 0.673 nan 8.310 nan 0.000 0.503 77 E N 2.207 122.440 120.200 0.055 0.000 2.358 77 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 77 E C 0.103 176.720 176.600 0.029 0.000 1.010 77 E CA 0.217 56.645 56.400 0.048 0.000 0.856 77 E CB -0.075 29.654 29.700 0.048 0.000 0.795 77 E HN 0.601 nan 8.360 nan 0.000 0.504 78 D N 0.905 121.314 120.400 0.016 0.000 2.336 78 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 78 D C 0.810 177.115 176.300 0.008 0.000 1.213 78 D CA 0.233 54.235 54.000 0.004 0.000 0.870 78 D CB 1.443 42.234 40.800 -0.015 0.000 1.076 78 D HN 0.149 nan 8.370 nan 0.000 0.483 79 A N 4.177 127.004 122.820 0.012 0.000 1.978 79 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 79 A C 2.087 179.678 177.584 0.012 0.000 1.170 79 A CA 1.874 53.920 52.037 0.015 0.000 0.636 79 A CB -0.322 18.687 19.000 0.014 0.000 0.810 79 A HN 0.655 nan 8.150 nan 0.000 0.448 80 A N -0.647 122.176 122.820 0.004 0.000 1.930 80 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 80 A C 2.206 179.789 177.584 -0.002 0.000 1.175 80 A CA 1.615 53.652 52.037 0.001 0.000 0.627 80 A CB -0.794 18.202 19.000 -0.007 0.000 0.815 80 A HN 0.372 nan 8.150 nan 0.000 0.443 81 V N 0.227 120.134 119.914 -0.011 0.000 2.295 81 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 81 V C 2.608 178.708 176.094 0.010 0.000 1.049 81 V CA 2.177 64.464 62.300 -0.022 0.000 1.024 81 V CB -0.855 30.939 31.823 -0.047 0.000 0.648 81 V HN 0.514 nan 8.190 nan 0.000 0.447 82 R N 0.182 120.698 120.500 0.026 0.000 2.105 82 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 82 R C 2.400 178.736 176.300 0.059 0.000 1.135 82 R CA 1.528 57.658 56.100 0.052 0.000 0.967 82 R CB -0.596 29.732 30.300 0.046 0.000 0.861 82 R HN 0.553 nan 8.270 nan 0.000 0.442 83 A N 1.139 123.983 122.820 0.040 0.000 1.930 83 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 83 A C 2.358 179.974 177.584 0.053 0.000 1.175 83 A CA 1.455 53.515 52.037 0.039 0.000 0.627 83 A CB -0.443 18.572 19.000 0.025 0.000 0.815 83 A HN 0.378 nan 8.150 nan 0.000 0.443 84 A N -0.370 122.476 122.820 0.044 0.000 1.898 84 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 84 A C 2.385 180.034 177.584 0.109 0.000 1.181 84 A CA 1.848 53.914 52.037 0.049 0.000 0.620 84 A CB -1.323 17.677 19.000 0.000 0.000 0.819 84 A HN 0.687 nan 8.150 nan 0.000 0.442 85 G N -0.359 108.513 108.800 0.121 0.000 2.418 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 85 G C 1.650 176.767 174.900 0.361 0.000 1.158 85 G CA 1.237 46.484 45.100 0.245 0.000 0.771 85 G HN 0.587 nan 8.290 nan 0.000 0.545 86 K N 0.487 121.016 120.400 0.214 0.000 2.025 86 K HA 0.085 4.405 4.320 -0.000 0.000 0.207 86 K C 2.793 179.455 176.600 0.102 0.000 1.049 86 K CA 1.225 57.603 56.287 0.152 0.000 0.933 86 K CB -0.311 32.223 32.500 0.056 0.000 0.714 86 K HN 0.189 nan 8.250 nan 0.000 0.438 87 A N 0.599 123.471 122.820 0.087 0.000 1.933 87 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 87 A C 1.985 179.608 177.584 0.066 0.000 1.175 87 A CA 1.326 53.391 52.037 0.045 0.000 0.628 87 A CB -0.756 18.277 19.000 0.056 0.000 0.814 87 A HN 0.543 nan 8.150 nan 0.000 0.444 88 F N -0.665 119.275 119.950 -0.018 0.000 2.113 88 F HA -0.061 4.465 4.527 -0.000 0.000 0.297 88 F C 1.860 177.608 175.800 -0.088 0.000 1.103 88 F CA 1.364 59.323 58.000 -0.068 0.000 1.248 88 F CB -0.425 38.500 39.000 -0.125 0.000 0.999 88 F HN 0.191 nan 8.300 nan 0.000 0.475 89 F N 1.530 121.404 119.950 -0.126 0.000 2.075 89 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 89 F C 2.516 178.152 175.800 -0.274 0.000 1.113 89 F CA 2.110 59.977 58.000 -0.221 0.000 1.218 89 F CB -0.893 38.080 39.000 -0.046 0.000 0.984 89 F HN 0.041 nan 8.300 nan 0.000 0.472 90 E N -0.361 119.753 120.200 -0.144 0.000 2.085 90 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 90 E C 2.334 178.826 176.600 -0.179 0.000 0.994 90 E CA 1.250 57.359 56.400 -0.485 0.000 0.801 90 E CB -0.350 28.843 29.700 -0.845 0.000 0.743 90 E HN 0.365 nan 8.360 nan 0.000 0.453 91 R N 0.709 121.122 120.500 -0.147 0.000 2.073 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 91 R C 2.272 178.518 176.300 -0.089 0.000 1.134 91 R CA 1.941 57.996 56.100 -0.074 0.000 0.952 91 R CB -0.266 29.983 30.300 -0.084 0.000 0.850 91 R HN 0.056 nan 8.270 nan 0.000 0.433 92 T N 2.153 116.547 114.554 -0.266 0.000 2.708 92 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 92 T C 1.756 176.429 174.700 -0.045 0.000 1.037 92 T CA 1.095 63.047 62.100 -0.247 0.000 1.146 92 T CB -0.162 68.385 68.868 -0.535 0.000 0.865 92 T HN 0.080 nan 8.240 nan 0.000 0.435 93 L N 1.391 122.640 121.223 0.044 0.000 2.043 93 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 93 L C 2.692 179.661 176.870 0.165 0.000 1.075 93 L CA 1.694 56.634 54.840 0.166 0.000 0.752 93 L CB -1.684 40.578 42.059 0.338 0.000 0.891 93 L HN 0.257 nan 8.230 nan 0.000 0.432 94 S N -0.350 115.478 115.700 0.213 0.000 2.368 94 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 94 S C 1.711 176.355 174.600 0.073 0.000 1.030 94 S CA 1.459 59.749 58.200 0.151 0.000 0.999 94 S CB -0.336 62.976 63.200 0.188 0.000 0.844 94 S HN 0.559 nan 8.310 nan 0.000 0.459 95 N N 0.467 119.204 118.700 0.061 0.000 2.270 95 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 95 N C 1.583 177.123 175.510 0.049 0.000 1.016 95 N CA 0.723 53.807 53.050 0.057 0.000 0.870 95 N CB -0.088 38.438 38.487 0.064 0.000 0.979 95 N HN 0.087 nan 8.380 nan 0.000 0.431 96 V N 1.437 121.372 119.914 0.035 0.000 2.407 96 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 96 V C 2.297 178.372 176.094 -0.032 0.000 1.055 96 V CA 1.867 64.174 62.300 0.010 0.000 1.049 96 V CB -0.695 31.131 31.823 0.005 0.000 0.662 96 V HN 0.351 nan 8.190 nan 0.000 0.455 97 A N -0.515 122.289 122.820 -0.027 0.000 2.019 97 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 97 A C 2.218 179.774 177.584 -0.047 0.000 1.164 97 A CA 1.770 53.770 52.037 -0.062 0.000 0.644 97 A CB -0.403 18.576 19.000 -0.036 0.000 0.805 97 A HN 0.577 nan 8.150 nan 0.000 0.449 98 K N -0.448 119.945 120.400 -0.011 0.000 2.211 98 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 98 K C 1.004 177.600 176.600 -0.006 0.000 1.050 98 K CA 0.937 57.224 56.287 0.000 0.000 0.945 98 K CB -0.232 32.281 32.500 0.022 0.000 0.732 98 K HN 0.460 nan 8.250 nan 0.000 0.451 99 L N 0.719 121.935 121.223 -0.012 0.000 2.629 99 L HA 0.051 4.391 4.340 -0.000 0.000 0.230 99 L C -0.206 176.631 176.870 -0.054 0.000 1.151 99 L CA -0.130 54.703 54.840 -0.011 0.000 0.924 99 L CB -0.276 41.795 42.059 0.021 0.000 1.137 99 L HN 0.207 nan 8.230 nan 0.000 0.457 100 D N 1.002 121.343 120.400 -0.097 0.000 2.772 100 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 100 D C -0.060 176.011 176.300 -0.382 0.000 1.143 100 D CA 0.663 54.557 54.000 -0.176 0.000 0.700 100 D CB -0.830 39.959 40.800 -0.019 0.000 1.076 100 D HN 0.270 nan 8.370 nan 0.000 0.430 101 I N 0.549 120.894 120.570 -0.374 0.000 2.365 101 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 101 I C 1.369 177.185 176.117 -0.502 0.000 1.004 101 I CA -0.550 60.558 61.300 -0.320 0.000 1.311 101 I CB 1.161 39.071 38.000 -0.150 0.000 1.401 101 I HN 0.122 nan 8.210 nan 0.000 0.491 102 H N 3.513 122.572 119.070 -0.018 0.000 2.755 102 H HA 0.255 4.811 4.556 -0.000 0.000 0.273 102 H C -0.372 174.930 175.328 -0.043 0.000 1.055 102 H CA 0.129 56.163 56.048 -0.023 0.000 1.191 102 H CB 0.882 30.632 29.762 -0.019 0.000 1.536 102 H HN 0.440 nan 8.280 nan 0.000 0.529 103 T N 2.957 117.501 114.554 -0.017 0.000 2.937 103 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 103 T C -0.234 174.376 174.700 -0.150 0.000 0.991 103 T CA -0.495 61.540 62.100 -0.109 0.000 0.990 103 T CB 1.845 70.575 68.868 -0.230 0.000 0.991 103 T HN -0.020 nan 8.240 nan 0.000 0.440 104 I N 2.785 123.292 120.570 -0.105 0.000 2.406 104 I HA 0.683 4.853 4.170 -0.000 0.000 0.290 104 I C 0.581 176.660 176.117 -0.064 0.000 0.999 104 I CA -0.422 60.846 61.300 -0.053 0.000 1.124 104 I CB 1.442 39.469 38.000 0.046 0.000 1.289 104 I HN 0.799 nan 8.210 nan 0.000 0.441 105 G N 2.729 111.495 108.800 -0.056 0.000 2.574 105 G HA2 0.845 4.805 3.960 -0.000 0.000 0.299 105 G HA3 0.845 4.805 3.960 -0.000 0.000 0.299 105 G C -0.559 174.326 174.900 -0.025 0.000 1.298 105 G CA -0.498 44.587 45.100 -0.025 0.000 0.952 105 G HN 1.006 nan 8.290 nan 0.000 0.477 106 G N -1.404 107.366 108.800 -0.050 0.000 2.357 106 G HA2 0.505 4.465 3.960 -0.000 0.000 0.289 106 G HA3 0.505 4.465 3.960 -0.000 0.000 0.289 106 G C -0.050 174.836 174.900 -0.022 0.000 1.302 106 G CA 0.033 45.085 45.100 -0.080 0.000 0.936 106 G HN 1.789 nan 8.290 nan 0.000 0.513 107 A N 0.324 123.131 122.820 -0.022 0.000 2.958 107 A HA 0.510 4.829 4.320 -0.000 0.000 0.247 107 A C 1.886 179.528 177.584 0.096 0.000 1.679 107 A CA 0.316 52.392 52.037 0.064 0.000 1.345 107 A CB -1.095 17.878 19.000 -0.045 0.000 1.013 107 A HN 0.880 nan 8.150 nan 0.000 0.641 108 L N 0.175 121.513 121.223 0.192 0.000 2.263 108 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 108 L C 2.363 179.307 176.870 0.123 0.000 1.111 108 L CA 1.359 56.330 54.840 0.218 0.000 0.773 108 L CB -0.823 41.292 42.059 0.093 0.000 0.906 108 L HN 0.853 nan 8.230 nan 0.000 0.439 109 H N -2.363 116.644 119.070 -0.105 0.000 2.539 109 H HA 0.216 4.772 4.556 -0.000 0.000 0.267 109 H C 1.124 176.434 175.328 -0.031 0.000 0.982 109 H CA 0.604 56.577 56.048 -0.125 0.000 1.146 109 H CB 0.302 29.755 29.762 -0.515 0.000 1.382 109 H HN 0.265 nan 8.280 nan 0.000 0.577 110 S N -0.496 114.926 115.700 -0.463 0.000 4.294 110 S HA 0.514 4.984 4.470 -0.000 0.000 0.254 110 S C -1.769 172.841 174.600 0.017 0.000 1.087 110 S CA -0.160 57.850 58.200 -0.316 0.000 1.452 110 S CB 0.322 63.071 63.200 -0.752 0.000 1.502 110 S HN 0.437 nan 8.310 nan 0.000 0.698 111 Y N -0.954 119.298 120.300 -0.080 0.000 2.624 111 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 111 Y C -1.631 174.313 175.900 0.073 0.000 1.155 111 Y CA -1.360 56.739 58.100 -0.002 0.000 1.046 111 Y CB 0.503 38.940 38.460 -0.038 0.000 1.316 111 Y HN 0.807 nan 8.280 nan 0.000 0.457 112 W N 3.904 125.190 121.300 -0.024 0.000 3.372 112 W HA 0.773 5.433 4.660 -0.000 0.000 0.315 112 W C -3.229 173.271 176.519 -0.031 0.000 1.223 112 W CA -2.058 55.224 57.345 -0.106 0.000 1.202 112 W CB 2.155 31.541 29.460 -0.124 0.000 1.367 112 W HN 0.496 nan 8.180 nan 0.000 0.531 113 P HA 0.267 nan 4.420 nan 0.000 0.275 113 P C -0.299 176.722 177.300 -0.466 0.000 1.228 113 P CA 0.010 62.433 63.100 -1.130 0.000 0.786 113 P CB 0.867 31.918 31.700 -1.081 0.000 0.927 114 I N 1.784 122.046 120.570 -0.513 0.000 2.720 114 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 114 I C 0.521 176.367 176.117 -0.451 0.000 1.090 114 I CA 0.091 61.052 61.300 -0.565 0.000 1.384 114 I CB 0.668 38.209 38.000 -0.765 0.000 1.420 114 I HN 0.360 nan 8.210 nan 0.000 0.575 115 D N 4.457 124.691 120.400 -0.276 0.000 2.454 115 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 115 D C -0.175 176.002 176.300 -0.205 0.000 1.081 115 D CA -0.193 53.699 54.000 -0.181 0.000 0.864 115 D CB 0.484 41.271 40.800 -0.021 0.000 1.040 115 D HN 0.226 nan 8.370 nan 0.000 0.517 116 Y N 1.643 121.944 120.300 0.001 0.000 2.461 116 Y HA 0.041 4.591 4.550 -0.000 0.000 0.277 116 Y C 2.435 178.332 175.900 -0.004 0.000 1.182 116 Y CA 0.205 58.297 58.100 -0.013 0.000 1.276 116 Y CB -0.319 38.145 38.460 0.007 0.000 1.087 116 Y HN 0.457 nan 8.280 nan 0.000 0.519 117 S N -1.132 114.638 115.700 0.117 0.000 2.382 117 S HA -0.109 4.360 4.470 -0.000 0.000 0.228 117 S C 0.917 175.553 174.600 0.060 0.000 1.027 117 S CA 0.714 58.958 58.200 0.074 0.000 0.991 117 S CB -0.071 63.152 63.200 0.039 0.000 0.823 117 S HN 0.229 nan 8.310 nan 0.000 0.469 118 Q N 2.023 121.856 119.800 0.055 0.000 2.226 118 Q HA 0.557 4.897 4.340 -0.000 0.000 0.256 118 Q C -2.579 173.452 176.000 0.052 0.000 0.962 118 Q CA -2.324 53.503 55.803 0.040 0.000 0.887 118 Q CB 0.705 29.456 28.738 0.022 0.000 1.282 118 Q HN 0.211 nan 8.270 nan 0.000 0.449 119 P HA 0.029 nan 4.420 nan 0.000 0.270 119 P C -0.796 176.519 177.300 0.025 0.000 1.221 119 P CA -0.116 63.003 63.100 0.031 0.000 0.788 119 P CB 0.518 32.232 31.700 0.024 0.000 0.904 120 V N 0.749 120.671 119.914 0.014 0.000 2.823 120 V HA 0.329 4.449 4.120 -0.000 0.000 0.312 120 V C -0.951 175.173 176.094 0.050 0.000 1.072 120 V CA -0.362 61.921 62.300 -0.028 0.000 0.937 120 V CB 2.112 33.834 31.823 -0.168 0.000 1.013 120 V HN 0.530 nan 8.190 nan 0.000 0.430 121 D N 3.647 124.111 120.400 0.107 0.000 2.462 121 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 121 D C 0.764 177.215 176.300 0.252 0.000 1.117 121 D CA -0.217 53.874 54.000 0.152 0.000 0.900 121 D CB 1.129 42.001 40.800 0.120 0.000 1.039 121 D HN 0.503 nan 8.370 nan 0.000 0.516 122 K N 2.526 123.086 120.400 0.267 0.000 1.985 122 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 122 K C 1.765 178.481 176.600 0.193 0.000 1.047 122 K CA 1.285 57.727 56.287 0.257 0.000 0.932 122 K CB -0.023 32.591 32.500 0.190 0.000 0.716 122 K HN 0.394 nan 8.250 nan 0.000 0.439 123 A N 0.783 123.683 122.820 0.132 0.000 1.908 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 123 A C 2.372 180.064 177.584 0.180 0.000 1.181 123 A CA 2.133 54.238 52.037 0.113 0.000 0.627 123 A CB -1.304 17.728 19.000 0.052 0.000 0.818 123 A HN 0.597 nan 8.150 nan 0.000 0.445 124 G N -0.489 108.405 108.800 0.157 0.000 2.402 124 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 124 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 124 G C 1.148 176.156 174.900 0.179 0.000 1.162 124 G CA 1.157 46.346 45.100 0.149 0.000 0.777 124 G HN 0.455 nan 8.290 nan 0.000 0.539 125 D N -0.567 119.960 120.400 0.212 0.000 2.144 125 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 125 D C 1.902 178.335 176.300 0.222 0.000 0.978 125 D CA 0.700 54.827 54.000 0.211 0.000 0.833 125 D CB -0.330 40.623 40.800 0.255 0.000 0.961 125 D HN 0.386 nan 8.370 nan 0.000 0.470 126 Y N 1.785 122.169 120.300 0.140 0.000 2.097 126 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 126 Y C 2.294 178.302 175.900 0.179 0.000 1.152 126 Y CA 2.020 60.237 58.100 0.195 0.000 1.136 126 Y CB -0.491 38.053 38.460 0.140 0.000 0.975 126 Y HN -0.050 nan 8.280 nan 0.000 0.498 127 A N 0.651 123.674 122.820 0.338 0.000 1.883 127 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 127 A C 2.283 179.904 177.584 0.062 0.000 1.186 127 A CA 2.070 54.219 52.037 0.187 0.000 0.624 127 A CB -0.680 18.431 19.000 0.186 0.000 0.822 127 A HN 0.578 nan 8.150 nan 0.000 0.444 128 R N -0.922 119.632 120.500 0.089 0.000 2.075 128 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 128 R C 2.419 178.755 176.300 0.060 0.000 1.126 128 R CA 1.069 57.209 56.100 0.067 0.000 0.963 128 R CB -0.699 29.651 30.300 0.085 0.000 0.858 128 R HN 0.524 nan 8.270 nan 0.000 0.435 129 G N 0.555 109.416 108.800 0.102 0.000 2.440 129 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 129 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 129 G C 1.458 176.445 174.900 0.145 0.000 1.154 129 G CA 0.912 46.120 45.100 0.180 0.000 0.767 129 G HN 0.138 nan 8.290 nan 0.000 0.552 130 V N 0.698 120.548 119.914 -0.107 0.000 2.295 130 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 130 V C 2.699 178.678 176.094 -0.193 0.000 1.049 130 V CA 2.257 64.307 62.300 -0.416 0.000 1.024 130 V CB -0.528 30.932 31.823 -0.605 0.000 0.648 130 V HN 0.486 nan 8.190 nan 0.000 0.447 131 E N 0.328 120.469 120.200 -0.099 0.000 2.058 131 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 131 E C 2.338 178.914 176.600 -0.040 0.000 0.997 131 E CA 1.346 57.712 56.400 -0.057 0.000 0.801 131 E CB -0.568 29.120 29.700 -0.020 0.000 0.746 131 E HN 0.642 nan 8.360 nan 0.000 0.450 132 G N 1.684 110.475 108.800 -0.014 0.000 2.446 132 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 132 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 132 G C 1.544 176.412 174.900 -0.053 0.000 1.168 132 G CA 0.583 45.675 45.100 -0.012 0.000 0.771 132 G HN 0.078 nan 8.290 nan 0.000 0.551 133 I N 1.416 121.963 120.570 -0.038 0.000 2.315 133 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 133 I C 2.344 178.421 176.117 -0.068 0.000 1.117 133 I CA 1.224 62.485 61.300 -0.064 0.000 1.404 133 I CB -1.263 36.772 38.000 0.058 0.000 1.071 133 I HN 0.277 nan 8.210 nan 0.000 0.419 134 N N 1.165 119.821 118.700 -0.073 0.000 2.120 134 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 134 N C 2.006 177.493 175.510 -0.039 0.000 1.024 134 N CA 1.601 54.612 53.050 -0.065 0.000 0.852 134 N CB -0.279 38.159 38.487 -0.081 0.000 1.003 134 N HN 0.296 nan 8.380 nan 0.000 0.424 135 G N 0.384 109.161 108.800 -0.038 0.000 2.470 135 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.220 135 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.220 135 G C 1.318 176.207 174.900 -0.018 0.000 1.121 135 G CA 1.032 46.119 45.100 -0.022 0.000 0.766 135 G HN 0.610 nan 8.290 nan 0.000 0.553 136 I N -3.255 117.291 120.570 -0.040 0.000 4.082 136 I HA 0.569 4.739 4.170 -0.000 0.000 0.337 136 I C 2.290 178.432 176.117 0.041 0.000 1.352 136 I CA 0.335 61.621 61.300 -0.023 0.000 1.097 136 I CB 0.422 38.356 38.000 -0.111 0.000 1.048 136 I HN -0.008 nan 8.210 nan 0.000 0.393 137 A N 2.181 125.010 122.820 0.014 0.000 1.865 137 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 137 A C 1.844 179.467 177.584 0.066 0.000 1.191 137 A CA 2.532 54.585 52.037 0.027 0.000 0.623 137 A CB -0.773 18.228 19.000 0.001 0.000 0.826 137 A HN 0.448 nan 8.150 nan 0.000 0.444 138 D N -1.326 119.116 120.400 0.071 0.000 2.123 138 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 138 D C 1.580 177.942 176.300 0.103 0.000 0.992 138 D CA 1.257 55.299 54.000 0.070 0.000 0.833 138 D CB -0.425 40.412 40.800 0.061 0.000 0.954 138 D HN 0.465 nan 8.370 nan 0.000 0.455 139 F N 1.352 121.302 119.950 -0.000 0.000 2.069 139 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 139 F C 2.224 178.031 175.800 0.010 0.000 1.113 139 F CA 1.767 59.772 58.000 0.008 0.000 1.214 139 F CB -0.313 38.694 39.000 0.013 0.000 0.978 139 F HN -0.041 nan 8.300 nan 0.000 0.474 140 A N -0.022 122.965 122.820 0.278 0.000 1.877 140 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 140 A C 2.193 179.808 177.584 0.052 0.000 1.186 140 A CA 1.913 54.048 52.037 0.164 0.000 0.620 140 A CB -1.383 17.696 19.000 0.133 0.000 0.822 140 A HN 0.628 nan 8.150 nan 0.000 0.443 141 N N -0.444 118.280 118.700 0.041 0.000 2.104 141 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 141 N C 0.895 176.394 175.510 -0.018 0.000 1.024 141 N CA 1.505 54.563 53.050 0.014 0.000 0.853 141 N CB -0.194 38.300 38.487 0.013 0.000 1.008 141 N HN 0.383 nan 8.380 nan 0.000 0.424 142 D N 0.665 121.028 120.400 -0.061 0.000 2.218 142 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 142 D C 1.466 177.700 176.300 -0.110 0.000 0.976 142 D CA 0.672 54.610 54.000 -0.103 0.000 0.853 142 D CB -0.059 40.639 40.800 -0.170 0.000 0.939 142 D HN 0.405 nan 8.370 nan 0.000 0.481 143 L N -0.411 120.743 121.223 -0.114 0.000 2.611 143 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 143 L C 1.033 177.918 176.870 0.025 0.000 1.137 143 L CA -0.023 54.773 54.840 -0.072 0.000 0.901 143 L CB -0.117 41.889 42.059 -0.089 0.000 1.098 143 L HN 0.003 nan 8.230 nan 0.000 0.456 144 G N 1.692 110.514 108.800 0.036 0.000 2.314 144 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 144 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 144 G C -0.188 174.810 174.900 0.164 0.000 1.059 144 G CA 0.057 45.213 45.100 0.094 0.000 0.982 144 G HN 0.340 nan 8.290 nan 0.000 0.505 145 I N -0.062 120.563 120.570 0.091 0.000 2.545 145 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 145 I C -0.425 175.725 176.117 0.055 0.000 1.040 145 I CA -1.178 60.172 61.300 0.083 0.000 1.068 145 I CB 1.823 39.858 38.000 0.058 0.000 1.251 145 I HN -0.021 nan 8.210 nan 0.000 0.424 146 N N 6.364 125.090 118.700 0.043 0.000 2.479 146 N HA 0.495 5.234 4.740 -0.000 0.000 0.285 146 N C -0.950 174.568 175.510 0.012 0.000 1.075 146 N CA -0.344 52.721 53.050 0.025 0.000 0.967 146 N CB 1.856 40.355 38.487 0.020 0.000 1.137 146 N HN 0.407 nan 8.380 nan 0.000 0.472 147 L N 2.093 123.325 121.223 0.015 0.000 2.265 147 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 147 L C -0.473 176.403 176.870 0.010 0.000 1.033 147 L CA -0.714 54.131 54.840 0.008 0.000 0.814 147 L CB 0.838 42.892 42.059 -0.008 0.000 1.203 147 L HN 0.366 nan 8.230 nan 0.000 0.423 148 C N 4.832 124.133 119.300 0.001 0.000 2.251 148 C HA 0.424 4.884 4.460 -0.000 0.000 0.323 148 C C 0.459 175.438 174.990 -0.019 0.000 1.241 148 C CA -1.030 57.994 59.018 0.010 0.000 1.601 148 C CB -0.041 27.721 27.740 0.037 0.000 2.251 148 C HN 0.444 nan 8.230 nan 0.000 0.488 149 I N 3.179 123.718 120.570 -0.051 0.000 2.406 149 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 149 I C 0.729 176.734 176.117 -0.186 0.000 1.101 149 I CA 0.295 61.498 61.300 -0.161 0.000 1.334 149 I CB -0.549 37.270 38.000 -0.302 0.000 1.421 149 I HN 0.750 nan 8.210 nan 0.000 0.513 150 E N 5.664 125.772 120.200 -0.153 0.000 2.316 150 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 150 E C -0.919 175.564 176.600 -0.195 0.000 1.029 150 E CA -0.447 55.856 56.400 -0.161 0.000 0.871 150 E CB 1.094 30.693 29.700 -0.169 0.000 1.022 150 E HN 0.374 nan 8.360 nan 0.000 0.418 151 V N 6.783 126.592 119.914 -0.174 0.000 2.432 151 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 151 V C 0.264 176.227 176.094 -0.217 0.000 1.046 151 V CA -0.194 62.001 62.300 -0.175 0.000 0.945 151 V CB 0.427 32.181 31.823 -0.115 0.000 0.992 151 V HN 0.593 nan 8.190 nan 0.000 0.471 152 L N 4.021 125.079 121.223 -0.275 0.000 2.286 152 L HA 0.595 4.934 4.340 -0.000 0.000 0.265 152 L C 0.154 176.893 176.870 -0.219 0.000 1.012 152 L CA -1.078 53.438 54.840 -0.540 0.000 0.818 152 L CB 1.864 43.631 42.059 -0.486 0.000 1.337 152 L HN 0.752 nan 8.230 nan 0.000 0.438 153 N N -0.230 118.433 118.700 -0.063 0.000 2.424 153 N HA 0.099 4.839 4.740 -0.000 0.000 0.257 153 N C 0.833 176.335 175.510 -0.014 0.000 1.250 153 N CA -0.639 52.426 53.050 0.025 0.000 0.946 153 N CB 0.488 39.049 38.487 0.123 0.000 1.175 153 N HN 0.615 nan 8.380 nan 0.000 0.477 154 R N -0.524 119.866 120.500 -0.183 0.000 2.185 154 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 154 R C 0.569 176.763 176.300 -0.175 0.000 1.159 154 R CA 1.602 57.539 56.100 -0.272 0.000 0.988 154 R CB -0.878 29.105 30.300 -0.528 0.000 0.871 154 R HN 0.544 nan 8.270 nan 0.000 0.458 155 F N 1.203 121.253 119.950 0.168 0.000 2.558 155 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 155 F C 1.742 177.756 175.800 0.356 0.000 1.119 155 F CA 0.682 58.837 58.000 0.259 0.000 1.451 155 F CB 0.085 39.207 39.000 0.204 0.000 1.091 155 F HN 0.086 nan 8.300 nan 0.000 0.563 156 E N -1.224 119.232 120.200 0.426 0.000 2.490 156 E HA 0.110 4.460 4.350 -0.000 0.000 0.209 156 E C 0.235 176.975 176.600 0.233 0.000 0.971 156 E CA 0.033 56.645 56.400 0.354 0.000 0.988 156 E CB 0.517 30.513 29.700 0.492 0.000 1.029 156 E HN 0.159 nan 8.360 nan 0.000 0.496 157 N N -0.034 118.802 118.700 0.227 0.000 2.504 157 N HA 0.025 4.765 4.740 -0.000 0.000 0.268 157 N C -0.640 175.014 175.510 0.240 0.000 1.184 157 N CA -0.173 52.982 53.050 0.174 0.000 0.875 157 N CB 1.290 39.804 38.487 0.045 0.000 1.630 157 N HN 0.057 nan 8.380 nan 0.000 0.486 158 H N 0.871 120.024 119.070 0.138 0.000 2.755 158 H HA 0.254 4.810 4.556 -0.000 0.000 0.273 158 H C 0.687 176.068 175.328 0.088 0.000 1.055 158 H CA 0.199 56.320 56.048 0.121 0.000 1.191 158 H CB 0.197 30.078 29.762 0.198 0.000 1.536 158 H HN 0.165 nan 8.280 nan 0.000 0.529 159 V N 0.925 120.582 119.914 -0.429 0.000 2.581 159 V HA 0.134 4.254 4.120 -0.000 0.000 0.240 159 V C 1.054 177.129 176.094 -0.031 0.000 1.054 159 V CA 0.601 62.782 62.300 -0.199 0.000 1.076 159 V CB 0.217 31.952 31.823 -0.147 0.000 0.748 159 V HN 0.132 nan 8.190 nan 0.000 0.474 160 L N 1.097 122.286 121.223 -0.056 0.000 2.342 160 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 160 L C 0.112 176.924 176.870 -0.097 0.000 0.997 160 L CA 0.056 54.833 54.840 -0.106 0.000 0.838 160 L CB 1.107 42.979 42.059 -0.311 0.000 1.224 160 L HN 0.157 nan 8.230 nan 0.000 0.416 161 N N 0.248 118.901 118.700 -0.079 0.000 2.210 161 N HA 0.063 4.803 4.740 -0.000 0.000 0.203 161 N C -0.033 175.425 175.510 -0.086 0.000 1.175 161 N CA 0.016 53.015 53.050 -0.085 0.000 0.894 161 N CB 1.191 39.628 38.487 -0.083 0.000 1.041 161 N HN 0.670 nan 8.380 nan 0.000 0.506 162 T N -3.297 111.211 114.554 -0.076 0.000 2.906 162 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 162 T C 0.968 175.633 174.700 -0.058 0.000 1.075 162 T CA -0.660 61.395 62.100 -0.073 0.000 1.005 162 T CB 1.989 70.816 68.868 -0.069 0.000 1.136 162 T HN -0.068 nan 8.240 nan 0.000 0.498 163 A N 1.446 124.235 122.820 -0.052 0.000 1.917 163 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 163 A C 2.575 180.148 177.584 -0.019 0.000 1.182 163 A CA 2.371 54.389 52.037 -0.031 0.000 0.633 163 A CB -1.551 17.434 19.000 -0.024 0.000 0.819 163 A HN 1.426 nan 8.150 nan 0.000 0.448 164 A N -0.236 122.570 122.820 -0.022 0.000 1.883 164 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 164 A C 1.941 179.531 177.584 0.010 0.000 1.186 164 A CA 1.795 53.827 52.037 -0.009 0.000 0.624 164 A CB -0.622 18.366 19.000 -0.020 0.000 0.822 164 A HN 0.666 nan 8.150 nan 0.000 0.444 165 E N -0.872 119.331 120.200 0.004 0.000 2.106 165 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 165 E C 2.158 178.806 176.600 0.080 0.000 0.984 165 E CA 0.712 57.137 56.400 0.042 0.000 0.806 165 E CB -0.375 29.335 29.700 0.016 0.000 0.750 165 E HN 0.622 nan 8.360 nan 0.000 0.458 166 G N 1.074 109.881 108.800 0.011 0.000 2.418 166 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 166 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 166 G C 1.758 176.704 174.900 0.077 0.000 1.158 166 G CA 0.632 45.728 45.100 -0.006 0.000 0.771 166 G HN 0.116 nan 8.290 nan 0.000 0.545 167 V N 1.516 121.463 119.914 0.055 0.000 2.343 167 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 167 V C 3.334 179.476 176.094 0.080 0.000 1.051 167 V CA 2.032 64.366 62.300 0.057 0.000 1.036 167 V CB -0.793 31.047 31.823 0.029 0.000 0.654 167 V HN 0.479 nan 8.190 nan 0.000 0.451 168 A N -0.487 122.392 122.820 0.098 0.000 1.908 168 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 168 A C 2.120 179.801 177.584 0.162 0.000 1.181 168 A CA 2.135 54.240 52.037 0.113 0.000 0.627 168 A CB -0.757 18.313 19.000 0.116 0.000 0.818 168 A HN 0.545 nan 8.150 nan 0.000 0.445 169 F N 0.637 120.637 119.950 0.084 0.000 2.134 169 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 169 F C 2.161 177.917 175.800 -0.072 0.000 1.097 169 F CA 1.883 59.877 58.000 -0.010 0.000 1.264 169 F CB -0.224 38.705 39.000 -0.119 0.000 1.001 169 F HN 0.023 nan 8.300 nan 0.000 0.479 170 V N 0.490 120.495 119.914 0.152 0.000 2.515 170 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 170 V C 2.303 178.370 176.094 -0.045 0.000 1.058 170 V CA 1.974 64.309 62.300 0.058 0.000 1.064 170 V CB -0.612 31.265 31.823 0.090 0.000 0.675 170 V HN 0.271 nan 8.190 nan 0.000 0.461 171 K N -0.228 120.156 120.400 -0.027 0.000 2.097 171 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 171 K C 1.828 178.382 176.600 -0.077 0.000 1.050 171 K CA 1.546 57.812 56.287 -0.035 0.000 0.938 171 K CB -0.218 32.277 32.500 -0.008 0.000 0.718 171 K HN 0.402 nan 8.250 nan 0.000 0.442 172 D N 0.362 120.686 120.400 -0.126 0.000 2.178 172 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 172 D C 1.773 177.941 176.300 -0.221 0.000 0.974 172 D CA 0.657 54.562 54.000 -0.160 0.000 0.841 172 D CB -0.028 40.662 40.800 -0.184 0.000 0.953 172 D HN -0.105 nan 8.370 nan 0.000 0.478 173 V N 0.145 119.877 119.914 -0.304 0.000 2.358 173 V HA -0.072 4.047 4.120 -0.000 0.000 0.246 173 V C 1.599 177.615 176.094 -0.129 0.000 1.047 173 V CA 1.416 63.567 62.300 -0.249 0.000 1.035 173 V CB -0.927 30.751 31.823 -0.241 0.000 0.658 173 V HN 0.454 nan 8.190 nan 0.000 0.452 174 G N 1.099 109.841 108.800 -0.096 0.000 2.314 174 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 174 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 174 G C -0.065 174.811 174.900 -0.040 0.000 1.059 174 G CA 0.332 45.398 45.100 -0.057 0.000 0.982 174 G HN 0.416 nan 8.290 nan 0.000 0.505 175 K N -0.390 119.990 120.400 -0.033 0.000 2.371 175 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 175 K C 0.746 177.341 176.600 -0.008 0.000 0.934 175 K CA -1.079 55.197 56.287 -0.018 0.000 0.798 175 K CB 1.266 33.756 32.500 -0.018 0.000 1.204 175 K HN 0.037 nan 8.250 nan 0.000 0.427 176 N N 1.224 119.922 118.700 -0.004 0.000 2.396 176 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 176 N C 0.723 176.237 175.510 0.007 0.000 1.028 176 N CA 0.760 53.811 53.050 0.001 0.000 0.893 176 N CB 0.177 38.663 38.487 -0.002 0.000 0.967 176 N HN 0.586 nan 8.380 nan 0.000 0.440 177 N N 0.167 118.872 118.700 0.009 0.000 2.235 177 N HA 0.008 4.748 4.740 -0.000 0.000 0.209 177 N C -0.530 174.992 175.510 0.019 0.000 1.122 177 N CA -0.055 53.005 53.050 0.015 0.000 0.845 177 N CB 0.281 38.779 38.487 0.018 0.000 1.004 177 N HN -0.182 nan 8.380 nan 0.000 0.499 178 V N 1.463 121.388 119.914 0.018 0.000 2.384 178 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 178 V C -0.181 175.935 176.094 0.038 0.000 1.020 178 V CA -0.587 61.729 62.300 0.027 0.000 0.850 178 V CB 1.570 33.408 31.823 0.024 0.000 0.987 178 V HN 0.124 nan 8.190 nan 0.000 0.436 179 K N 3.370 123.797 120.400 0.045 0.000 2.395 179 K HA 0.714 5.034 4.320 -0.000 0.000 0.245 179 K C -0.662 175.967 176.600 0.049 0.000 1.017 179 K CA -0.759 55.561 56.287 0.055 0.000 0.852 179 K CB 2.484 35.027 32.500 0.071 0.000 1.311 179 K HN 0.288 nan 8.250 nan 0.000 0.452 183 D N -0.154 120.179 120.400 -0.111 0.000 2.855 183 D HA 0.253 4.893 4.640 -0.000 0.000 0.241 183 D C 0.807 177.088 176.300 -0.032 0.000 1.277 183 D CA 0.230 54.165 54.000 -0.109 0.000 0.918 183 D CB 2.353 43.295 40.800 0.237 0.000 1.462 183 D HN 0.705 nan 8.370 nan 0.000 0.559 184 T N 1.500 115.999 114.554 -0.091 0.000 2.759 184 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 184 T C 1.899 176.708 174.700 0.182 0.000 1.042 184 T CA 0.815 62.997 62.100 0.135 0.000 1.140 184 T CB -0.544 68.364 68.868 0.068 0.000 0.864 184 T HN 0.403 nan 8.240 nan 0.000 0.455 185 F N 3.118 123.039 119.950 -0.048 0.000 2.126 185 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 185 F C 1.545 177.254 175.800 -0.152 0.000 1.096 185 F CA 0.628 58.557 58.000 -0.117 0.000 1.255 185 F CB -0.524 38.336 39.000 -0.233 0.000 0.997 185 F HN 0.221 nan 8.300 nan 0.000 0.479 189 I N 0.804 121.273 120.570 -0.168 0.000 2.385 189 I HA 0.102 4.272 4.170 -0.000 0.000 0.244 189 I C 1.569 177.607 176.117 -0.131 0.000 1.089 189 I CA 0.733 61.957 61.300 -0.127 0.000 1.410 189 I CB 0.043 37.967 38.000 -0.127 0.000 1.117 189 I HN 0.064 nan 8.210 nan 0.000 0.429 190 E N 0.602 120.711 120.200 -0.153 0.000 2.190 190 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 190 E C 0.440 176.942 176.600 -0.163 0.000 0.978 190 E CA 0.429 56.742 56.400 -0.145 0.000 0.839 190 E CB -0.064 29.561 29.700 -0.126 0.000 0.787 190 E HN 0.391 nan 8.360 nan 0.000 0.473 191 E N 1.472 121.533 120.200 -0.232 0.000 2.373 191 E HA -0.025 4.324 4.350 -0.000 0.000 0.267 191 E C 0.494 176.958 176.600 -0.227 0.000 1.032 191 E CA 0.052 56.301 56.400 -0.252 0.000 0.889 191 E CB 1.100 30.575 29.700 -0.375 0.000 0.984 191 E HN 0.054 nan 8.360 nan 0.000 0.425 192 D N 1.298 121.605 120.400 -0.155 0.000 2.183 192 D HA -0.108 4.531 4.640 -0.000 0.000 0.203 192 D C 0.045 176.281 176.300 -0.105 0.000 0.969 192 D CA 0.749 54.685 54.000 -0.106 0.000 0.842 192 D CB 0.473 41.231 40.800 -0.070 0.000 0.957 192 D HN 0.206 nan 8.370 nan 0.000 0.484 193 S N -1.927 113.692 115.700 -0.134 0.000 2.566 193 S HA 0.293 4.762 4.470 -0.000 0.000 0.273 193 S C 0.053 174.587 174.600 -0.111 0.000 1.157 193 S CA -0.802 57.353 58.200 -0.076 0.000 0.938 193 S CB 0.038 63.234 63.200 -0.007 0.000 1.087 193 S HN 0.019 nan 8.310 nan 0.000 0.474 194 F N 3.325 123.261 119.950 -0.023 0.000 2.051 194 F HA 0.107 4.634 4.527 -0.000 0.000 0.296 194 F C 2.640 178.432 175.800 -0.014 0.000 1.122 194 F CA 2.100 60.092 58.000 -0.014 0.000 1.201 194 F CB -0.764 38.219 39.000 -0.029 0.000 0.978 194 F HN 0.783 nan 8.300 nan 0.000 0.472 195 G N -0.473 108.434 108.800 0.179 0.000 2.440 195 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 195 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 195 G C 1.338 176.255 174.900 0.030 0.000 1.154 195 G CA 1.330 46.474 45.100 0.074 0.000 0.767 195 G HN 0.249 nan 8.290 nan 0.000 0.552 196 D N 0.914 121.325 120.400 0.019 0.000 2.117 196 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 196 D C 2.855 179.145 176.300 -0.017 0.000 0.982 196 D CA 1.131 55.127 54.000 -0.006 0.000 0.828 196 D CB -0.460 40.330 40.800 -0.015 0.000 0.967 196 D HN 0.298 nan 8.370 nan 0.000 0.464 197 A N 1.005 123.809 122.820 -0.027 0.000 1.883 197 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 197 A C 2.390 179.969 177.584 -0.009 0.000 1.186 197 A CA 1.025 53.042 52.037 -0.033 0.000 0.624 197 A CB -0.798 18.162 19.000 -0.067 0.000 0.822 197 A HN 0.186 nan 8.150 nan 0.000 0.444 198 I N -1.398 119.174 120.570 0.004 0.000 2.179 198 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 198 I C 2.750 178.839 176.117 -0.046 0.000 1.088 198 I CA 1.626 62.904 61.300 -0.037 0.000 1.357 198 I CB -0.251 37.707 38.000 -0.070 0.000 1.051 198 I HN 0.229 nan 8.210 nan 0.000 0.409 199 R N 0.065 120.547 120.500 -0.029 0.000 2.120 199 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 199 R C 2.279 178.569 176.300 -0.017 0.000 1.123 199 R CA 1.626 57.712 56.100 -0.024 0.000 0.975 199 R CB -0.343 29.947 30.300 -0.017 0.000 0.866 199 R HN 0.288 nan 8.270 nan 0.000 0.446 200 T N -0.083 114.462 114.554 -0.016 0.000 2.737 200 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 200 T C 1.796 176.492 174.700 -0.007 0.000 1.038 200 T CA 1.275 63.367 62.100 -0.012 0.000 1.144 200 T CB -0.261 68.598 68.868 -0.016 0.000 0.866 200 T HN 0.382 nan 8.240 nan 0.000 0.434 201 A N 0.913 123.728 122.820 -0.010 0.000 1.883 201 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 201 A C 1.998 179.583 177.584 0.003 0.000 1.186 201 A CA 1.928 53.964 52.037 -0.002 0.000 0.624 201 A CB -1.490 17.505 19.000 -0.009 0.000 0.822 201 A HN 0.743 nan 8.150 nan 0.000 0.444 202 G N -0.840 107.956 108.800 -0.008 0.000 2.634 202 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.309 202 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.309 202 G C -0.795 174.122 174.900 0.028 0.000 1.265 202 G CA 0.666 45.769 45.100 0.004 0.000 0.998 202 G HN 0.396 nan 8.290 nan 0.000 0.551 203 P HA 0.063 nan 4.420 nan 0.000 0.223 203 P C 1.863 179.195 177.300 0.053 0.000 1.144 203 P CA 1.085 64.210 63.100 0.042 0.000 0.783 203 P CB -0.103 31.611 31.700 0.025 0.000 0.771 204 L N -1.830 119.421 121.223 0.047 0.000 2.558 204 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 204 L C 1.192 178.107 176.870 0.075 0.000 1.128 204 L CA -0.209 54.662 54.840 0.052 0.000 0.868 204 L CB -0.236 41.846 42.059 0.038 0.000 1.006 204 L HN 0.048 nan 8.230 nan 0.000 0.454 205 L N 1.285 122.559 121.223 0.085 0.000 2.530 205 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 205 L C 1.109 178.131 176.870 0.253 0.000 1.141 205 L CA 0.499 55.401 54.840 0.103 0.000 0.905 205 L CB 1.010 43.054 42.059 -0.024 0.000 1.202 205 L HN 0.099 nan 8.230 nan 0.000 0.473 206 G N 3.498 112.442 108.800 0.240 0.000 3.062 206 G HA2 0.035 3.995 3.960 -0.000 0.000 0.228 206 G HA3 0.035 3.995 3.960 -0.000 0.000 0.228 206 G C -0.148 174.993 174.900 0.402 0.000 1.094 206 G CA 0.015 45.281 45.100 0.277 0.000 0.782 206 G HN 0.650 nan 8.290 nan 0.000 0.541 207 H N -1.538 117.689 119.070 0.262 0.000 3.068 207 H HA 0.600 5.156 4.556 -0.000 0.000 0.342 207 H C -2.397 173.096 175.328 0.275 0.000 1.284 207 H CA -1.604 54.601 56.048 0.262 0.000 1.181 207 H CB 1.798 31.616 29.762 0.094 0.000 1.898 207 H HN -0.095 nan 8.280 nan 0.000 0.540 208 F N 2.775 122.586 119.950 -0.232 0.000 2.574 208 F HA 0.423 4.950 4.527 -0.000 0.000 0.313 208 F C -1.183 174.587 175.800 -0.050 0.000 1.130 208 F CA -0.225 57.677 58.000 -0.163 0.000 0.936 208 F CB 1.359 40.258 39.000 -0.168 0.000 1.219 208 F HN 0.648 nan 8.300 nan 0.000 0.445 209 H N 2.422 121.129 119.070 -0.605 0.000 2.492 209 H HA 0.625 5.181 4.556 -0.000 0.000 0.345 209 H C -0.608 174.440 175.328 -0.466 0.000 1.136 209 H CA -0.748 55.057 56.048 -0.404 0.000 1.202 209 H CB 2.082 31.706 29.762 -0.230 0.000 1.524 209 H HN 0.647 nan 8.280 nan 0.000 0.506 210 T N 0.622 115.126 114.554 -0.082 0.000 2.916 210 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 210 T C 0.062 174.836 174.700 0.123 0.000 1.055 210 T CA -0.812 61.345 62.100 0.095 0.000 1.009 210 T CB 2.438 71.482 68.868 0.294 0.000 1.118 210 T HN 0.843 nan 8.240 nan 0.000 0.497 211 G N 0.688 109.669 108.800 0.301 0.000 2.355 211 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 211 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 211 G C -1.403 173.686 174.900 0.315 0.000 1.507 211 G CA -0.848 44.379 45.100 0.212 0.000 0.823 211 G HN 0.700 nan 8.290 nan 0.000 0.569 212 E N -0.012 120.338 120.200 0.250 0.000 2.405 212 E HA 0.293 4.643 4.350 -0.000 0.000 0.253 212 E C 2.046 178.768 176.600 0.204 0.000 1.257 212 E CA 0.294 56.823 56.400 0.215 0.000 0.960 212 E CB 0.985 30.786 29.700 0.168 0.000 1.077 212 E HN 0.621 nan 8.360 nan 0.000 0.512 213 S N 0.631 116.435 115.700 0.174 0.000 2.400 213 S HA -0.219 4.251 4.470 -0.000 0.000 0.232 213 S C 0.885 175.697 174.600 0.355 0.000 1.025 213 S CA 1.656 60.005 58.200 0.248 0.000 0.993 213 S CB -0.311 62.973 63.200 0.142 0.000 0.808 213 S HN 0.515 nan 8.310 nan 0.000 0.478 214 N N 0.498 119.322 118.700 0.206 0.000 2.273 214 N HA 0.251 4.991 4.740 -0.000 0.000 0.231 214 N C -0.007 175.513 175.510 0.017 0.000 1.134 214 N CA -0.444 52.695 53.050 0.148 0.000 0.856 214 N CB -0.084 38.465 38.487 0.103 0.000 1.068 214 N HN 0.227 nan 8.380 nan 0.000 0.510 215 R N -0.991 119.498 120.500 -0.018 0.000 3.936 215 R HA -0.168 4.172 4.340 -0.000 0.000 0.366 215 R C -0.460 175.812 176.300 -0.046 0.000 1.158 215 R CA 0.396 56.433 56.100 -0.105 0.000 0.969 215 R CB -2.328 27.849 30.300 -0.204 0.000 1.504 215 R HN 0.516 nan 8.270 nan 0.000 0.538 216 R N 0.687 121.185 120.500 -0.002 0.000 2.707 216 R HA 0.303 4.643 4.340 -0.000 0.000 0.270 216 R C 1.100 177.370 176.300 -0.050 0.000 1.083 216 R CA 0.148 56.236 56.100 -0.019 0.000 1.182 216 R CB 0.509 30.811 30.300 0.003 0.000 1.084 216 R HN 0.095 nan 8.270 nan 0.000 0.528 217 V N -0.198 119.649 119.914 -0.111 0.000 2.872 217 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 217 V C -2.182 173.823 176.094 -0.149 0.000 1.072 217 V CA -1.663 60.530 62.300 -0.180 0.000 1.148 217 V CB 0.001 31.680 31.823 -0.240 0.000 0.954 217 V HN 0.591 nan 8.190 nan 0.000 0.490 218 P HA 0.315 nan 4.420 nan 0.000 0.264 218 P C 0.961 177.805 177.300 -0.759 0.000 1.183 218 P CA 1.758 64.604 63.100 -0.424 0.000 0.763 218 P CB 0.675 32.006 31.700 -0.615 0.000 0.807 219 G N 2.617 110.792 108.800 -1.042 0.000 2.238 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 219 G C 1.179 175.732 174.900 -0.578 0.000 0.996 219 G CA -0.211 43.933 45.100 -1.593 0.000 0.632 219 G HN 0.452 nan 8.290 nan 0.000 0.503 220 K N 0.937 121.176 120.400 -0.269 0.000 2.243 220 K HA 0.231 4.551 4.320 -0.000 0.000 0.201 220 K C 1.607 178.200 176.600 -0.011 0.000 1.051 220 K CA 1.114 57.335 56.287 -0.111 0.000 0.970 220 K CB 0.172 32.633 32.500 -0.066 0.000 0.755 220 K HN 0.559 nan 8.250 nan 0.000 0.465 221 G N 1.085 109.929 108.800 0.074 0.000 3.075 221 G HA2 0.398 4.358 3.960 -0.000 0.000 0.253 221 G HA3 0.398 4.358 3.960 -0.000 0.000 0.253 221 G C -0.466 174.508 174.900 0.122 0.000 1.353 221 G CA -0.704 44.456 45.100 0.100 0.000 1.051 221 G HN 0.141 nan 8.290 nan 0.000 0.553 225 W N -0.287 121.010 121.300 -0.006 0.000 2.325 225 W HA -0.194 4.466 4.660 -0.000 0.000 0.299 225 W C 2.491 179.018 176.519 0.013 0.000 1.215 225 W CA 1.413 58.785 57.345 0.046 0.000 1.244 225 W CB -0.443 29.135 29.460 0.198 0.000 1.140 225 W HN 0.496 nan 8.180 nan 0.000 0.523 226 H N 0.779 119.935 119.070 0.144 0.000 2.321 226 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 226 H C 2.077 177.413 175.328 0.014 0.000 1.087 226 H CA 2.133 58.203 56.048 0.037 0.000 1.319 226 H CB -0.249 29.520 29.762 0.011 0.000 1.379 226 H HN 0.280 nan 8.280 nan 0.000 0.501 227 E N 0.447 120.632 120.200 -0.025 0.000 2.077 227 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 227 E C 2.537 179.095 176.600 -0.071 0.000 0.989 227 E CA 1.168 57.522 56.400 -0.076 0.000 0.800 227 E CB -0.033 29.668 29.700 0.002 0.000 0.746 227 E HN 0.547 nan 8.360 nan 0.000 0.452 228 I N 0.677 121.230 120.570 -0.027 0.000 2.179 228 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 228 I C 2.577 178.687 176.117 -0.011 0.000 1.088 228 I CA 1.241 62.557 61.300 0.028 0.000 1.357 228 I CB -0.588 37.482 38.000 0.117 0.000 1.051 228 I HN 0.251 nan 8.210 nan 0.000 0.409 229 G N 0.943 109.739 108.800 -0.006 0.000 2.421 229 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 229 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 229 G C 1.558 176.388 174.900 -0.116 0.000 1.171 229 G CA 0.450 45.519 45.100 -0.051 0.000 0.775 229 G HN 0.126 nan 8.290 nan 0.000 0.543 230 L N 1.461 122.567 121.223 -0.195 0.000 2.012 230 L HA -0.013 4.326 4.340 -0.000 0.000 0.210 230 L C 3.293 180.097 176.870 -0.111 0.000 1.073 230 L CA 1.894 56.623 54.840 -0.184 0.000 0.748 230 L CB -0.992 40.915 42.059 -0.253 0.000 0.891 230 L HN 0.296 nan 8.230 nan 0.000 0.431 231 A N -1.182 121.581 122.820 -0.096 0.000 1.930 231 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 231 A C 2.323 179.848 177.584 -0.097 0.000 1.175 231 A CA 1.406 53.398 52.037 -0.076 0.000 0.627 231 A CB -0.713 18.255 19.000 -0.053 0.000 0.815 231 A HN 0.398 nan 8.150 nan 0.000 0.443 232 L N -1.474 119.668 121.223 -0.134 0.000 2.083 232 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 232 L C 2.818 179.666 176.870 -0.037 0.000 1.083 232 L CA 1.420 56.167 54.840 -0.155 0.000 0.752 232 L CB -0.312 41.622 42.059 -0.207 0.000 0.899 232 L HN 0.302 nan 8.230 nan 0.000 0.433 233 R N -0.350 120.126 120.500 -0.041 0.000 2.119 233 R HA -0.107 4.233 4.340 -0.000 0.000 0.222 233 R C 1.897 178.185 176.300 -0.020 0.000 1.088 233 R CA 0.955 57.042 56.100 -0.021 0.000 0.984 233 R CB -0.161 30.117 30.300 -0.037 0.000 0.884 233 R HN 0.258 nan 8.270 nan 0.000 0.447 234 D N 0.601 120.981 120.400 -0.033 0.000 2.123 234 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 234 D C 1.481 177.773 176.300 -0.013 0.000 0.992 234 D CA 1.326 55.311 54.000 -0.025 0.000 0.833 234 D CB -0.060 40.722 40.800 -0.031 0.000 0.954 234 D HN 0.408 nan 8.370 nan 0.000 0.455 235 I N -2.254 118.310 120.570 -0.009 0.000 3.806 235 I HA 0.126 4.295 4.170 -0.000 0.000 0.321 235 I C -0.614 175.527 176.117 0.040 0.000 1.315 235 I CA -0.243 61.063 61.300 0.010 0.000 1.148 235 I CB -0.413 37.590 38.000 0.004 0.000 1.028 235 I HN -0.215 nan 8.210 nan 0.000 0.415 236 N N 2.023 120.741 118.700 0.030 0.000 2.686 236 N HA -0.305 4.435 4.740 -0.000 0.000 0.261 236 N C -0.556 174.986 175.510 0.054 0.000 1.001 236 N CA 0.807 53.874 53.050 0.027 0.000 0.764 236 N CB -1.331 37.160 38.487 0.007 0.000 0.898 236 N HN 0.645 nan 8.380 nan 0.000 0.544 237 Y N 1.345 121.608 120.300 -0.062 0.000 2.402 237 Y HA 0.192 4.742 4.550 -0.000 0.000 0.333 237 Y C 1.547 177.417 175.900 -0.049 0.000 1.076 237 Y CA 0.450 58.510 58.100 -0.066 0.000 1.299 237 Y CB 0.680 39.069 38.460 -0.119 0.000 1.197 237 Y HN 0.239 nan 8.280 nan 0.000 0.517 238 T N 1.594 115.790 114.554 -0.597 0.000 3.231 238 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 238 T C 0.697 175.051 174.700 -0.576 0.000 1.001 238 T CA 0.017 61.852 62.100 -0.442 0.000 0.920 238 T CB -0.363 68.377 68.868 -0.212 0.000 1.140 238 T HN 0.723 nan 8.240 nan 0.000 0.525 239 G N 1.375 109.453 108.800 -1.202 0.000 2.494 239 G HA2 0.638 4.598 3.960 -0.000 0.000 0.270 239 G HA3 0.638 4.598 3.960 -0.000 0.000 0.270 239 G C 0.008 174.759 174.900 -0.249 0.000 1.423 239 G CA -0.482 44.237 45.100 -0.636 0.000 1.055 239 G HN 0.681 nan 8.290 nan 0.000 0.536 240 A N -1.679 121.230 122.820 0.148 0.000 2.302 240 A HA 0.592 4.912 4.320 -0.000 0.000 0.285 240 A C -0.646 177.110 177.584 0.286 0.000 1.105 240 A CA -0.344 51.821 52.037 0.213 0.000 0.816 240 A CB 1.311 20.507 19.000 0.326 0.000 1.067 240 A HN 0.819 nan 8.150 nan 0.000 0.489 241 V N 4.483 124.478 119.914 0.136 0.000 2.325 241 V HA 0.283 4.403 4.120 -0.000 0.000 0.280 241 V C -0.372 175.804 176.094 0.136 0.000 1.016 241 V CA -0.352 62.057 62.300 0.182 0.000 0.818 241 V CB 0.533 32.387 31.823 0.052 0.000 1.019 241 V HN 0.704 nan 8.190 nan 0.000 0.434 245 P HA 0.351 nan 4.420 nan 0.000 0.285 245 P C -1.067 175.852 177.300 -0.635 0.000 1.259 245 P CA -0.245 62.562 63.100 -0.489 0.000 0.794 245 P CB 0.254 31.666 31.700 -0.480 0.000 0.940 246 F N 1.733 121.621 119.950 -0.104 0.000 2.646 246 F HA 0.187 4.714 4.527 -0.000 0.000 0.364 246 F C 0.847 176.570 175.800 -0.128 0.000 1.137 246 F CA -0.564 57.356 58.000 -0.133 0.000 1.085 246 F CB 1.288 40.188 39.000 -0.165 0.000 1.331 246 F HN 0.075 nan 8.300 nan 0.000 0.472 247 V N -1.332 118.587 119.914 0.009 0.000 3.477 247 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 247 V C 0.227 176.299 176.094 -0.037 0.000 1.433 247 V CA -0.009 62.281 62.300 -0.016 0.000 1.052 247 V CB 0.029 31.846 31.823 -0.011 0.000 0.895 247 V HN 0.242 nan 8.190 nan 0.000 0.438 248 K N 3.059 123.429 120.400 -0.049 0.000 2.244 248 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 248 K C 0.312 176.924 176.600 0.019 0.000 0.951 248 K CA 0.156 56.438 56.287 -0.008 0.000 0.826 248 K CB 2.056 34.558 32.500 0.003 0.000 1.108 248 K HN 0.578 nan 8.250 nan 0.000 0.433 249 T N -1.310 113.260 114.554 0.025 0.000 2.788 249 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 249 T C 0.646 175.357 174.700 0.018 0.000 1.007 249 T CA 0.055 62.166 62.100 0.017 0.000 1.005 249 T CB 0.948 69.843 68.868 0.045 0.000 1.012 249 T HN 0.788 nan 8.240 nan 0.000 0.530 250 G N -0.953 107.851 108.800 0.006 0.000 2.690 250 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 250 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 250 G C 0.274 175.156 174.900 -0.031 0.000 1.277 250 G CA -0.134 44.951 45.100 -0.025 0.000 0.799 250 G HN 2.587 nan 8.290 nan 0.000 0.613 251 G N -0.823 107.956 108.800 -0.036 0.000 2.752 251 G HA2 0.125 4.085 3.960 -0.000 0.000 0.234 251 G HA3 0.125 4.085 3.960 -0.000 0.000 0.234 251 G C 1.146 176.002 174.900 -0.072 0.000 1.367 251 G CA 0.785 45.862 45.100 -0.038 0.000 0.879 251 G HN 2.066 nan 8.290 nan 0.000 0.563 252 T N 0.316 114.810 114.554 -0.099 0.000 2.867 252 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 252 T C 2.513 177.045 174.700 -0.280 0.000 1.057 252 T CA 1.724 63.764 62.100 -0.100 0.000 1.136 252 T CB -0.164 68.705 68.868 0.002 0.000 0.874 252 T HN 0.446 nan 8.240 nan 0.000 0.466 253 I N 1.088 121.304 120.570 -0.591 0.000 2.202 253 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 253 I C 2.950 178.813 176.117 -0.423 0.000 1.091 253 I CA 1.280 62.068 61.300 -0.854 0.000 1.368 253 I CB -0.786 36.611 38.000 -1.003 0.000 1.058 253 I HN 0.298 nan 8.210 nan 0.000 0.410 254 G N 0.491 109.123 108.800 -0.280 0.000 2.442 254 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 254 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 254 G C 1.791 176.506 174.900 -0.309 0.000 1.141 254 G CA 1.247 46.207 45.100 -0.234 0.000 0.763 254 G HN 0.514 nan 8.290 nan 0.000 0.554 255 S N 0.054 115.651 115.700 -0.171 0.000 2.446 255 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 255 S C 1.715 176.236 174.600 -0.132 0.000 1.016 255 S CA 1.287 59.421 58.200 -0.109 0.000 0.943 255 S CB -0.006 63.257 63.200 0.105 0.000 0.786 255 S HN 0.200 nan 8.310 nan 0.000 0.508 256 D N 1.550 121.903 120.400 -0.078 0.000 2.149 256 D HA 0.120 4.759 4.640 -0.000 0.000 0.201 256 D C 1.543 177.838 176.300 -0.007 0.000 0.972 256 D CA 0.733 54.727 54.000 -0.010 0.000 0.835 256 D CB -0.078 40.896 40.800 0.291 0.000 0.966 256 D HN 0.357 nan 8.370 nan 0.000 0.476 257 I N 0.423 120.930 120.570 -0.106 0.000 3.728 257 I HA -0.000 4.170 4.170 -0.000 0.000 0.307 257 I C 0.115 176.032 176.117 -0.332 0.000 1.276 257 I CA 0.399 61.588 61.300 -0.185 0.000 1.285 257 I CB -0.381 37.306 38.000 -0.523 0.000 1.038 257 I HN -0.005 nan 8.210 nan 0.000 0.445 258 K N 0.890 120.950 120.400 -0.566 0.000 3.162 258 K HA -0.113 4.207 4.320 -0.000 0.000 0.268 258 K C -0.321 175.517 176.600 -1.271 0.000 1.062 258 K CA 0.121 55.694 56.287 -1.189 0.000 0.769 258 K CB -2.320 29.808 32.500 -0.621 0.000 1.274 258 K HN 0.093 nan 8.250 nan 0.000 0.478 259 V N 0.904 120.288 119.914 -0.884 0.000 2.299 259 V HA 0.103 4.223 4.120 -0.000 0.000 0.255 259 V C 1.362 177.250 176.094 -0.342 0.000 1.100 259 V CA -0.214 61.803 62.300 -0.471 0.000 0.938 259 V CB -0.255 31.426 31.823 -0.236 0.000 1.139 259 V HN 0.444 nan 8.190 nan 0.000 0.490 260 W N 4.081 125.379 121.300 -0.003 0.000 3.003 260 W HA 0.194 4.854 4.660 -0.000 0.000 0.257 260 W C 1.172 177.688 176.519 -0.005 0.000 1.308 260 W CA -0.788 56.553 57.345 -0.007 0.000 1.529 260 W CB 0.390 29.846 29.460 -0.007 0.000 1.115 260 W HN 0.490 nan 8.180 nan 0.000 0.659 261 R N 0.464 121.073 120.500 0.181 0.000 2.771 261 R HA 0.358 4.698 4.340 -0.000 0.000 0.274 261 R C -1.484 174.851 176.300 0.059 0.000 0.987 261 R CA -0.943 55.225 56.100 0.114 0.000 0.908 261 R CB 1.188 31.551 30.300 0.104 0.000 1.213 261 R HN -0.259 nan 8.270 nan 0.000 0.468 262 D N 1.511 121.938 120.400 0.045 0.000 2.390 262 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 262 D C -0.085 176.227 176.300 0.020 0.000 1.144 262 D CA -0.234 53.781 54.000 0.025 0.000 0.880 262 D CB 0.885 41.698 40.800 0.020 0.000 1.182 262 D HN 0.583 nan 8.370 nan 0.000 0.451 263 L N 2.860 124.089 121.223 0.010 0.000 3.168 263 L HA 0.153 4.493 4.340 -0.000 0.000 0.277 263 L C 1.022 177.895 176.870 0.005 0.000 1.245 263 L CA -0.120 54.727 54.840 0.011 0.000 1.035 263 L CB 0.258 42.324 42.059 0.012 0.000 1.399 263 L HN 0.459 nan 8.230 nan 0.000 0.580 264 S N -2.014 113.685 115.700 -0.001 0.000 2.559 264 S HA 0.242 4.712 4.470 -0.000 0.000 0.226 264 S C 1.356 175.958 174.600 0.003 0.000 1.000 264 S CA 0.293 58.490 58.200 -0.005 0.000 0.948 264 S CB 0.766 63.947 63.200 -0.032 0.000 0.870 264 S HN 0.410 nan 8.310 nan 0.000 0.497 265 G N 1.163 109.967 108.800 0.007 0.000 2.198 265 G HA2 0.080 4.040 3.960 -0.000 0.000 0.260 265 G HA3 0.080 4.040 3.960 -0.000 0.000 0.260 265 G C 0.965 175.871 174.900 0.010 0.000 1.025 265 G CA 0.088 45.194 45.100 0.010 0.000 0.769 265 G HN 1.878 nan 8.290 nan 0.000 0.507 266 G N -1.467 107.338 108.800 0.008 0.000 2.273 266 G HA2 0.185 4.145 3.960 -0.000 0.000 0.280 266 G HA3 0.185 4.145 3.960 -0.000 0.000 0.280 266 G C 0.718 175.624 174.900 0.011 0.000 1.047 266 G CA 1.032 46.138 45.100 0.009 0.000 0.869 266 G HN 2.324 nan 8.290 nan 0.000 0.502 267 A N 0.120 122.944 122.820 0.006 0.000 2.477 267 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 267 A C 0.795 178.390 177.584 0.019 0.000 1.078 267 A CA 0.537 52.582 52.037 0.013 0.000 0.770 267 A CB 0.339 19.343 19.000 0.006 0.000 1.011 267 A HN 0.921 nan 8.150 nan 0.000 0.494 268 D N 1.365 121.786 120.400 0.035 0.000 2.478 268 D HA 0.267 4.907 4.640 -0.000 0.000 0.269 268 D C 1.081 177.424 176.300 0.072 0.000 1.232 268 D CA -0.586 53.442 54.000 0.047 0.000 1.059 268 D CB 0.141 40.968 40.800 0.044 0.000 1.104 268 D HN 0.312 nan 8.370 nan 0.000 0.566 269 I N -0.255 120.372 120.570 0.095 0.000 2.226 269 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 269 I C 2.411 178.632 176.117 0.174 0.000 1.100 269 I CA 1.571 62.965 61.300 0.157 0.000 1.374 269 I CB -0.582 37.496 38.000 0.131 0.000 1.057 269 I HN 0.524 nan 8.210 nan 0.000 0.413 270 A N 0.596 123.484 122.820 0.114 0.000 1.908 270 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 270 A C 1.652 179.312 177.584 0.127 0.000 1.181 270 A CA 1.314 53.417 52.037 0.110 0.000 0.627 270 A CB -0.338 18.704 19.000 0.070 0.000 0.818 270 A HN 0.228 nan 8.150 nan 0.000 0.445 274 E N 1.110 121.441 120.200 0.218 0.000 2.031 274 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 274 E C 0.849 177.518 176.600 0.115 0.000 0.994 274 E CA 1.297 57.779 56.400 0.137 0.000 0.800 274 E CB 0.126 29.882 29.700 0.094 0.000 0.752 274 E HN 0.161 nan 8.360 nan 0.000 0.447 275 D N 0.106 120.574 120.400 0.114 0.000 2.149 275 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 275 D C 1.759 178.081 176.300 0.037 0.000 0.990 275 D CA 1.292 55.326 54.000 0.056 0.000 0.839 275 D CB -0.286 40.550 40.800 0.059 0.000 0.948 275 D HN 0.231 nan 8.370 nan 0.000 0.460 276 A N 1.013 123.901 122.820 0.112 0.000 1.858 276 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 276 A C 2.221 179.933 177.584 0.214 0.000 1.190 276 A CA 1.259 53.383 52.037 0.146 0.000 0.617 276 A CB -0.456 18.736 19.000 0.320 0.000 0.827 276 A HN 0.084 nan 8.150 nan 0.000 0.443 277 R N -0.514 120.100 120.500 0.189 0.000 2.091 277 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 277 R C 1.827 178.110 176.300 -0.029 0.000 1.136 277 R CA 1.641 57.768 56.100 0.045 0.000 0.959 277 R CB -0.354 29.987 30.300 0.067 0.000 0.856 277 R HN 0.540 nan 8.270 nan 0.000 0.437 278 N N 0.374 119.075 118.700 0.002 0.000 2.188 278 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 278 N C 1.569 177.069 175.510 -0.017 0.000 1.018 278 N CA 1.323 54.364 53.050 -0.015 0.000 0.858 278 N CB -0.301 38.176 38.487 -0.015 0.000 0.989 278 N HN 0.202 nan 8.380 nan 0.000 0.426 279 A N 1.460 124.254 122.820 -0.043 0.000 1.933 279 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 279 A C 2.272 179.846 177.584 -0.016 0.000 1.175 279 A CA 0.732 52.732 52.037 -0.062 0.000 0.628 279 A CB -0.684 18.253 19.000 -0.105 0.000 0.814 279 A HN 0.249 nan 8.150 nan 0.000 0.444 280 L N -0.638 120.526 121.223 -0.098 0.000 1.976 280 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 280 L C 2.989 179.718 176.870 -0.234 0.000 1.071 280 L CA 1.698 56.375 54.840 -0.271 0.000 0.746 280 L CB -0.639 41.039 42.059 -0.634 0.000 0.890 280 L HN 0.440 nan 8.230 nan 0.000 0.432 281 A N -0.409 122.314 122.820 -0.162 0.000 1.917 281 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 281 A C 2.116 179.679 177.584 -0.035 0.000 1.182 281 A CA 2.020 53.986 52.037 -0.118 0.000 0.633 281 A CB -1.059 17.888 19.000 -0.089 0.000 0.819 281 A HN 0.550 nan 8.150 nan 0.000 0.448 282 F N 1.373 121.248 119.950 -0.126 0.000 2.075 282 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 282 F C 2.593 178.326 175.800 -0.111 0.000 1.113 282 F CA 2.095 60.043 58.000 -0.087 0.000 1.218 282 F CB -0.374 38.523 39.000 -0.170 0.000 0.984 282 F HN 0.206 nan 8.300 nan 0.000 0.472 283 S N 0.510 116.175 115.700 -0.058 0.000 2.368 283 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 283 S C 1.992 176.490 174.600 -0.170 0.000 1.030 283 S CA 1.239 59.367 58.200 -0.119 0.000 0.999 283 S CB -0.396 62.839 63.200 0.058 0.000 0.844 283 S HN 0.381 nan 8.310 nan 0.000 0.459 284 R N -0.175 120.117 120.500 -0.346 0.000 2.081 284 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 284 R C 2.078 178.350 176.300 -0.046 0.000 1.131 284 R CA 1.419 57.339 56.100 -0.300 0.000 0.960 284 R CB -0.415 29.693 30.300 -0.319 0.000 0.856 284 R HN 0.391 nan 8.270 nan 0.000 0.436 285 F N 0.650 120.459 119.950 -0.236 0.000 2.163 285 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 285 F C 1.930 177.600 175.800 -0.217 0.000 1.094 285 F CA 1.048 58.926 58.000 -0.202 0.000 1.290 285 F CB -0.099 38.777 39.000 -0.206 0.000 1.017 285 F HN -0.288 nan 8.300 nan 0.000 0.483 286 V N -0.101 119.569 119.914 -0.407 0.000 2.685 286 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 286 V C 2.229 178.187 176.094 -0.227 0.000 1.054 286 V CA 1.203 63.221 62.300 -0.470 0.000 1.076 286 V CB -0.145 31.273 31.823 -0.676 0.000 0.725 286 V HN 0.266 nan 8.190 nan 0.000 0.467 287 L N -0.474 120.679 121.223 -0.117 0.000 2.168 287 L HA 0.502 4.842 4.340 -0.000 0.000 0.203 287 L C 1.109 178.004 176.870 0.041 0.000 1.078 287 L CA 1.124 55.978 54.840 0.023 0.000 0.780 287 L CB -0.250 41.905 42.059 0.160 0.000 0.939 287 L HN 0.525 nan 8.230 nan 0.000 0.451 288 G N -1.570 107.277 108.800 0.079 0.000 2.351 288 G HA2 0.372 4.332 3.960 -0.000 0.000 0.353 288 G HA3 0.372 4.332 3.960 -0.000 0.000 0.353 288 G C -0.359 174.647 174.900 0.176 0.000 1.358 288 G CA -0.378 44.773 45.100 0.084 0.000 0.995 288 G HN 0.557 nan 8.290 nan 0.000 0.611 289 G N 0.000 108.866 108.800 0.110 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.170 45.100 0.117 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925