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 1rh9_1_A DATA FIRST_RESID 30 DATA SEQUENCE NNFVYTDGTH FALNGKSLYI NGFNAYWLMY IAYDPSTRIK VTNTFQQASK DATA SEQUENCE YKMNVARTWA FSHGGSRPLQ SAPGVYNEQM FQGLDFVISE AKKYGIHLIM DATA SEQUENCE SLVNNWDAFG GKKQYVEWAV QRGQKLTSDD DFFTNPMVKG FYKNNVKVVL DATA SEQUENCE TRVNTITKVA YKDDPTILSW ELINEPRCPS DLSGKTFQNW VLEMAGYLKS DATA SEQUENCE IDSNHLLEIG LEGFYGNDMR QYNPNSYIFG TNFISNNQVQ GIDFTTIHMY DATA SEQUENCE PNQWLPGLTQ EAQDKWASQW IQVHIDDSKM LKKPLLIAEF GKSTKTPGYT DATA SEQUENCE VAKRDNYFEK IYGTIFNCAK SGGPCGGGLF WQVLGQGMSS FDDGYQVVLQ DATA SEQUENCE ESPSTSRVIL LQSLRLSKLS 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.502 175.510 -0.013 0.000 1.280 30 N CA 0.000 53.056 53.050 0.010 0.000 0.885 30 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 31 N N 0.998 119.624 118.700 -0.124 0.000 2.826 31 N HA -0.135 4.601 4.740 -0.006 0.000 0.207 31 N C -0.337 175.050 175.510 -0.205 0.000 1.285 31 N CA 0.906 53.858 53.050 -0.164 0.000 0.984 31 N CB -0.694 37.665 38.487 -0.213 0.000 1.052 31 N HN 0.302 nan 8.380 nan 0.000 0.451 32 F N -0.031 119.936 119.950 0.029 0.000 2.412 32 F HA 0.163 4.675 4.527 -0.024 0.000 0.348 32 F C 1.027 176.893 175.800 0.110 0.000 1.102 32 F CA -0.826 57.187 58.000 0.022 0.000 1.196 32 F CB 0.605 39.570 39.000 -0.059 0.000 1.144 32 F HN -0.305 nan 8.300 nan 0.000 0.541 33 V N 4.627 124.666 119.914 0.208 0.000 2.655 33 V HA 0.059 4.175 4.120 -0.006 0.000 0.300 33 V C -0.242 176.002 176.094 0.250 0.000 1.044 33 V CA -0.012 62.339 62.300 0.086 0.000 1.095 33 V CB -0.452 31.282 31.823 -0.149 0.000 0.952 33 V HN 0.740 nan 8.190 nan 0.000 0.485 34 Y N 1.388 121.739 120.300 0.084 0.000 2.805 34 Y HA 0.862 5.419 4.550 0.012 0.000 0.323 34 Y C -0.063 175.902 175.900 0.109 0.000 1.279 34 Y CA -1.121 57.040 58.100 0.102 0.000 1.103 34 Y CB 1.525 40.027 38.460 0.069 0.000 1.324 34 Y HN 0.527 nan 8.280 nan 0.000 0.498 35 T N -0.829 113.818 114.554 0.154 0.000 2.856 35 T HA 0.451 4.797 4.350 -0.006 0.000 0.283 35 T C -1.525 173.221 174.700 0.078 0.000 1.008 35 T CA -0.586 61.505 62.100 -0.014 0.000 0.997 35 T CB 1.689 70.547 68.868 -0.016 0.000 0.992 35 T HN 0.707 nan 8.240 nan 0.000 0.454 36 D N 1.158 121.548 120.400 -0.017 0.000 2.454 36 D HA 0.540 5.177 4.640 -0.006 0.000 0.247 36 D C 1.161 177.499 176.300 0.063 0.000 1.129 36 D CA 0.906 54.950 54.000 0.073 0.000 0.877 36 D CB 0.408 41.258 40.800 0.083 0.000 1.082 36 D HN 1.047 nan 8.370 nan 0.000 0.537 37 G N 3.362 112.183 108.800 0.034 0.000 2.596 37 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.304 37 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.304 37 G C 0.961 175.789 174.900 -0.119 0.000 1.189 37 G CA 0.901 45.998 45.100 -0.006 0.000 0.986 37 G HN 0.964 nan 8.290 nan 0.000 0.548 38 T N -1.562 112.836 114.554 -0.261 0.000 3.206 38 T HA 0.446 4.793 4.350 -0.006 0.000 0.253 38 T C 0.571 174.811 174.700 -0.767 0.000 1.042 38 T CA 0.915 62.731 62.100 -0.473 0.000 0.931 38 T CB -0.332 68.270 68.868 -0.444 0.000 1.029 38 T HN 0.860 nan 8.240 nan 0.000 0.564 39 H N -0.083 118.832 119.070 -0.259 0.000 2.679 39 H HA 0.459 5.011 4.556 -0.007 0.000 0.367 39 H C -0.749 174.281 175.328 -0.497 0.000 1.162 39 H CA -1.166 54.664 56.048 -0.364 0.000 1.181 39 H CB 1.028 30.639 29.762 -0.251 0.000 1.693 39 H HN 0.076 nan 8.280 nan 0.000 0.538 40 F N 0.688 120.482 119.950 -0.259 0.000 2.403 40 F HA 0.464 4.986 4.527 -0.009 0.000 0.320 40 F C 0.785 176.318 175.800 -0.445 0.000 1.176 40 F CA -0.087 57.693 58.000 -0.368 0.000 1.206 40 F CB 0.716 39.468 39.000 -0.413 0.000 1.235 40 F HN 0.622 nan 8.300 nan 0.000 0.565 41 A N 1.602 124.185 122.820 -0.394 0.000 2.612 41 A HA 0.794 5.110 4.320 -0.006 0.000 0.293 41 A C -2.278 174.929 177.584 -0.628 0.000 1.075 41 A CA -0.642 51.032 52.037 -0.604 0.000 0.680 41 A CB 1.720 20.205 19.000 -0.858 0.000 1.279 41 A HN 0.713 nan 8.150 nan 0.000 0.411 42 L N 0.953 122.003 121.223 -0.288 0.000 2.562 42 L HA 0.547 4.884 4.340 -0.006 0.000 0.266 42 L C -0.382 176.537 176.870 0.082 0.000 0.949 42 L CA 0.323 55.144 54.840 -0.032 0.000 0.879 42 L CB 0.908 42.904 42.059 -0.106 0.000 1.278 42 L HN 0.922 nan 8.230 nan 0.000 0.404 43 N N 4.116 122.942 118.700 0.210 0.000 2.738 43 N HA -0.165 4.571 4.740 -0.006 0.000 0.249 43 N C 0.967 176.551 175.510 0.124 0.000 1.047 43 N CA 0.959 54.087 53.050 0.131 0.000 0.707 43 N CB -0.973 37.547 38.487 0.055 0.000 0.937 43 N HN 1.399 nan 8.380 nan 0.000 0.545 44 G N -1.176 107.757 108.800 0.222 0.000 2.245 44 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.264 44 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.264 44 G C 0.048 174.992 174.900 0.075 0.000 0.985 44 G CA 1.063 46.263 45.100 0.165 0.000 0.625 44 G HN 0.494 nan 8.290 nan 0.000 0.536 45 K N 0.715 121.128 120.400 0.021 0.000 2.203 45 K HA 0.632 4.948 4.320 -0.006 0.000 0.251 45 K C 0.233 176.772 176.600 -0.101 0.000 0.944 45 K CA -0.511 55.759 56.287 -0.028 0.000 0.829 45 K CB 1.688 34.181 32.500 -0.011 0.000 1.125 45 K HN 0.093 nan 8.250 nan 0.000 0.430 46 S N 1.315 116.945 115.700 -0.116 0.000 2.573 46 S HA 0.136 4.603 4.470 -0.006 0.000 0.277 46 S C -0.611 173.848 174.600 -0.235 0.000 1.346 46 S CA -0.350 57.719 58.200 -0.218 0.000 1.034 46 S CB 0.195 63.272 63.200 -0.205 0.000 0.879 46 S HN 0.391 nan 8.310 nan 0.000 0.528 47 L N 3.329 124.315 121.223 -0.395 0.000 2.409 47 L HA 0.605 4.942 4.340 -0.006 0.000 0.272 47 L C -2.053 174.524 176.870 -0.489 0.000 0.980 47 L CA -0.426 54.231 54.840 -0.305 0.000 0.826 47 L CB 1.028 42.939 42.059 -0.246 0.000 1.268 47 L HN 0.570 nan 8.230 nan 0.000 0.407 48 Y N 5.106 125.427 120.300 0.035 0.000 2.364 48 Y HA 0.597 5.145 4.550 -0.003 0.000 0.340 48 Y C -0.011 175.896 175.900 0.011 0.000 0.975 48 Y CA -0.639 57.502 58.100 0.069 0.000 1.089 48 Y CB 1.786 40.298 38.460 0.087 0.000 1.192 48 Y HN 0.452 nan 8.280 nan 0.000 0.454 49 I N 3.304 123.943 120.570 0.116 0.000 2.365 49 I HA 0.198 4.365 4.170 -0.006 0.000 0.291 49 I C -0.441 175.740 176.117 0.107 0.000 1.004 49 I CA -0.263 61.046 61.300 0.015 0.000 1.311 49 I CB 0.938 38.867 38.000 -0.119 0.000 1.401 49 I HN 0.593 nan 8.210 nan 0.000 0.491 50 N N 4.690 123.448 118.700 0.097 0.000 2.577 50 N HA 0.615 5.352 4.740 -0.006 0.000 0.275 50 N C -0.659 174.962 175.510 0.184 0.000 1.091 50 N CA -0.236 52.895 53.050 0.134 0.000 0.843 50 N CB 1.494 40.013 38.487 0.052 0.000 1.295 50 N HN 0.774 nan 8.380 nan 0.000 0.530 51 G N 0.840 109.771 108.800 0.218 0.000 2.947 51 G HA2 0.685 4.641 3.960 -0.006 0.000 0.293 51 G HA3 0.685 4.641 3.960 -0.006 0.000 0.293 51 G C -1.576 173.385 174.900 0.101 0.000 1.243 51 G CA -0.680 44.538 45.100 0.198 0.000 0.802 51 G HN 0.399 nan 8.290 nan 0.000 0.560 52 F N -1.422 118.346 119.950 -0.303 0.000 2.645 52 F HA 0.659 5.183 4.527 -0.005 0.000 0.310 52 F C -0.927 174.591 175.800 -0.470 0.000 1.102 52 F CA -1.531 56.045 58.000 -0.706 0.000 0.952 52 F CB 1.375 39.864 39.000 -0.852 0.000 1.326 52 F HN 0.286 nan 8.300 nan 0.000 0.456 53 N N 1.157 119.568 118.700 -0.482 0.000 2.456 53 N HA 0.618 5.355 4.740 -0.006 0.000 0.288 53 N C -1.189 174.020 175.510 -0.501 0.000 1.059 53 N CA -0.380 52.379 53.050 -0.484 0.000 0.946 53 N CB 1.934 40.214 38.487 -0.345 0.000 1.150 53 N HN 0.901 nan 8.380 nan 0.000 0.479 54 A N 2.358 124.780 122.820 -0.663 0.000 3.005 54 A HA 0.159 4.475 4.320 -0.006 0.000 0.308 54 A C 0.133 176.987 177.584 -1.217 0.000 1.173 54 A CA -0.700 50.758 52.037 -0.965 0.000 0.796 54 A CB -0.478 17.933 19.000 -0.981 0.000 1.325 54 A HN 0.795 nan 8.150 nan 0.000 0.467 55 Y N -0.132 119.531 120.300 -1.062 0.000 2.333 55 Y HA -0.114 4.432 4.550 -0.006 0.000 0.290 55 Y C 1.591 177.100 175.900 -0.651 0.000 1.144 55 Y CA 1.332 58.746 58.100 -1.143 0.000 1.228 55 Y CB -0.237 37.264 38.460 -1.598 0.000 0.985 55 Y HN 0.723 nan 8.280 nan 0.000 0.542 56 W N 0.539 121.200 121.300 -1.064 0.000 3.256 56 W HA 0.228 4.886 4.660 -0.004 0.000 0.269 56 W C 0.834 177.198 176.519 -0.258 0.000 1.310 56 W CA -0.200 56.701 57.345 -0.739 0.000 1.673 56 W CB -0.914 27.854 29.460 -1.153 0.000 1.115 56 W HN 0.210 nan 8.180 nan 0.000 0.686 57 L N 1.493 122.364 121.223 -0.587 0.000 2.012 57 L HA -0.274 4.062 4.340 -0.006 0.000 0.210 57 L C 2.978 179.879 176.870 0.051 0.000 1.073 57 L CA 2.189 56.797 54.840 -0.387 0.000 0.748 57 L CB -0.783 40.975 42.059 -0.502 0.000 0.891 57 L HN -0.006 nan 8.230 nan 0.000 0.431 58 M N -1.222 118.445 119.600 0.111 0.000 2.086 58 M HA -0.291 4.186 4.480 -0.006 0.000 0.261 58 M C 2.466 178.941 176.300 0.290 0.000 1.067 58 M CA 1.873 57.308 55.300 0.225 0.000 1.116 58 M CB -0.328 32.409 32.600 0.230 0.000 1.348 58 M HN 0.195 nan 8.290 nan 0.000 0.407 59 Y N 1.066 121.490 120.300 0.208 0.000 2.114 59 Y HA -0.302 4.244 4.550 -0.006 0.000 0.282 59 Y C 1.964 178.011 175.900 0.246 0.000 1.165 59 Y CA 2.002 60.236 58.100 0.223 0.000 1.148 59 Y CB -0.094 38.569 38.460 0.337 0.000 0.972 59 Y HN 0.235 nan 8.280 nan 0.000 0.504 60 I N 0.196 121.046 120.570 0.467 0.000 2.439 60 I HA -0.175 3.991 4.170 -0.006 0.000 0.251 60 I C 2.597 178.841 176.117 0.211 0.000 1.139 60 I CA 1.321 62.818 61.300 0.327 0.000 1.438 60 I CB -1.843 36.356 38.000 0.331 0.000 1.085 60 I HN 0.381 nan 8.210 nan 0.000 0.427 61 A N 0.030 122.984 122.820 0.224 0.000 2.015 61 A HA -0.266 4.050 4.320 -0.006 0.000 0.219 61 A C 2.294 179.940 177.584 0.104 0.000 1.163 61 A CA 1.054 53.187 52.037 0.160 0.000 0.646 61 A CB -0.979 18.186 19.000 0.275 0.000 0.806 61 A HN 0.481 nan 8.150 nan 0.000 0.448 62 Y N 1.050 121.359 120.300 0.016 0.000 2.114 62 Y HA -0.167 4.379 4.550 -0.006 0.000 0.282 62 Y C 0.689 176.559 175.900 -0.051 0.000 1.165 62 Y CA 1.627 59.712 58.100 -0.024 0.000 1.148 62 Y CB -0.089 38.316 38.460 -0.091 0.000 0.972 62 Y HN 0.306 nan 8.280 nan 0.000 0.504 63 D N 1.042 121.470 120.400 0.046 0.000 2.325 63 D HA 0.078 4.714 4.640 -0.006 0.000 0.251 63 D C -1.764 174.485 176.300 -0.085 0.000 1.196 63 D CA -2.355 51.615 54.000 -0.049 0.000 0.866 63 D CB 1.356 42.200 40.800 0.075 0.000 1.101 63 D HN 0.127 nan 8.370 nan 0.000 0.476 64 P HA -0.156 nan 4.420 nan 0.000 0.219 64 P C 1.117 178.370 177.300 -0.078 0.000 1.146 64 P CA 0.930 63.955 63.100 -0.126 0.000 0.808 64 P CB 0.105 31.731 31.700 -0.123 0.000 0.779 65 S N -1.311 114.361 115.700 -0.045 0.000 2.496 65 S HA -0.032 4.435 4.470 -0.006 0.000 0.224 65 S C 1.629 176.226 174.600 -0.005 0.000 0.996 65 S CA 1.255 59.442 58.200 -0.021 0.000 0.927 65 S CB -1.462 61.733 63.200 -0.008 0.000 0.774 65 S HN 0.304 nan 8.310 nan 0.000 0.524 66 T N -1.607 112.950 114.554 0.005 0.000 3.023 66 T HA 0.319 4.666 4.350 -0.006 0.000 0.253 66 T C 1.516 176.231 174.700 0.026 0.000 1.038 66 T CA -0.166 61.948 62.100 0.024 0.000 0.962 66 T CB -0.182 68.722 68.868 0.060 0.000 1.018 66 T HN 0.363 nan 8.240 nan 0.000 0.521 67 R N 0.508 121.000 120.500 -0.012 0.000 2.159 67 R HA -0.009 4.328 4.340 -0.006 0.000 0.237 67 R C 2.085 178.411 176.300 0.043 0.000 1.131 67 R CA 1.143 57.224 56.100 -0.032 0.000 0.982 67 R CB -0.576 29.582 30.300 -0.236 0.000 0.868 67 R HN 0.387 nan 8.270 nan 0.000 0.453 68 I N 1.560 122.147 120.570 0.028 0.000 2.423 68 I HA -0.259 3.907 4.170 -0.006 0.000 0.254 68 I C 1.415 177.572 176.117 0.066 0.000 1.151 68 I CA 1.631 62.968 61.300 0.062 0.000 1.421 68 I CB -0.039 37.980 38.000 0.032 0.000 1.079 68 I HN 0.121 nan 8.210 nan 0.000 0.431 69 K N -0.592 119.838 120.400 0.050 0.000 2.147 69 K HA -0.102 4.215 4.320 -0.006 0.000 0.205 69 K C 2.017 178.667 176.600 0.084 0.000 1.049 69 K CA 1.467 57.774 56.287 0.034 0.000 0.936 69 K CB -0.189 32.296 32.500 -0.025 0.000 0.722 69 K HN 0.266 nan 8.250 nan 0.000 0.446 70 V N 1.031 121.021 119.914 0.127 0.000 2.270 70 V HA -0.233 3.883 4.120 -0.006 0.000 0.245 70 V C 2.166 178.225 176.094 -0.058 0.000 1.043 70 V CA 2.033 64.337 62.300 0.007 0.000 1.014 70 V CB -0.628 31.299 31.823 0.174 0.000 0.645 70 V HN 0.354 nan 8.190 nan 0.000 0.447 71 T N 0.374 115.033 114.554 0.176 0.000 2.665 71 T HA -0.247 4.100 4.350 -0.006 0.000 0.268 71 T C 1.704 176.385 174.700 -0.033 0.000 1.035 71 T CA 2.293 64.502 62.100 0.182 0.000 1.151 71 T CB -0.559 68.472 68.868 0.272 0.000 0.862 71 T HN 0.607 nan 8.240 nan 0.000 0.438 72 N N 0.050 118.731 118.700 -0.031 0.000 2.166 72 N HA -0.090 4.647 4.740 -0.006 0.000 0.186 72 N C 1.957 177.396 175.510 -0.118 0.000 1.019 72 N CA 1.402 54.404 53.050 -0.079 0.000 0.856 72 N CB -0.151 38.312 38.487 -0.041 0.000 0.993 72 N HN 0.280 nan 8.380 nan 0.000 0.426 73 T N 0.523 115.002 114.554 -0.124 0.000 2.746 73 T HA -0.074 4.272 4.350 -0.006 0.000 0.267 73 T C 1.353 175.958 174.700 -0.160 0.000 1.039 73 T CA 0.980 62.980 62.100 -0.166 0.000 1.142 73 T CB -0.264 68.501 68.868 -0.171 0.000 0.866 73 T HN 0.135 nan 8.240 nan 0.000 0.444 74 F N 1.724 121.600 119.950 -0.124 0.000 2.186 74 F HA 0.030 4.555 4.527 -0.004 0.000 0.299 74 F C 2.587 178.164 175.800 -0.372 0.000 1.090 74 F CA 0.362 58.272 58.000 -0.151 0.000 1.307 74 F CB -0.945 38.008 39.000 -0.080 0.000 1.019 74 F HN 0.205 nan 8.300 nan 0.000 0.489 75 Q N -0.319 119.214 119.800 -0.445 0.000 2.061 75 Q HA -0.222 4.115 4.340 -0.006 0.000 0.204 75 Q C 2.263 178.120 176.000 -0.238 0.000 0.984 75 Q CA 1.489 56.978 55.803 -0.524 0.000 0.846 75 Q CB -0.233 28.232 28.738 -0.454 0.000 0.902 75 Q HN 0.371 nan 8.270 nan 0.000 0.421 76 Q N -0.131 119.569 119.800 -0.166 0.000 2.079 76 Q HA -0.100 4.236 4.340 -0.006 0.000 0.200 76 Q C 2.148 178.117 176.000 -0.052 0.000 0.974 76 Q CA 1.397 57.130 55.803 -0.116 0.000 0.840 76 Q CB -0.409 28.320 28.738 -0.014 0.000 0.898 76 Q HN 0.383 nan 8.270 nan 0.000 0.430 77 A N 0.811 123.617 122.820 -0.024 0.000 1.883 77 A HA -0.218 4.099 4.320 -0.006 0.000 0.217 77 A C 2.394 180.036 177.584 0.097 0.000 1.186 77 A CA 2.170 54.242 52.037 0.059 0.000 0.624 77 A CB -0.822 18.277 19.000 0.166 0.000 0.822 77 A HN 0.381 nan 8.150 nan 0.000 0.444 78 S N -0.595 115.135 115.700 0.051 0.000 2.368 78 S HA -0.216 4.251 4.470 -0.006 0.000 0.225 78 S C 2.111 176.692 174.600 -0.032 0.000 1.030 78 S CA 1.948 60.174 58.200 0.042 0.000 0.999 78 S CB -0.338 62.907 63.200 0.076 0.000 0.844 78 S HN 0.609 nan 8.310 nan 0.000 0.459 79 K N -0.533 119.772 120.400 -0.158 0.000 2.063 79 K HA -0.114 4.203 4.320 -0.006 0.000 0.208 79 K C 1.092 177.493 176.600 -0.333 0.000 1.048 79 K CA 1.688 57.785 56.287 -0.315 0.000 0.928 79 K CB -0.288 31.875 32.500 -0.562 0.000 0.713 79 K HN 0.610 nan 8.250 nan 0.000 0.442 80 Y N 0.847 121.161 120.300 0.022 0.000 2.462 80 Y HA 0.158 4.704 4.550 -0.006 0.000 0.293 80 Y C -0.138 175.792 175.900 0.051 0.000 1.195 80 Y CA -0.208 57.913 58.100 0.034 0.000 1.276 80 Y CB 0.262 38.746 38.460 0.040 0.000 1.082 80 Y HN -0.024 nan 8.280 nan 0.000 0.514 81 K N 0.038 120.516 120.400 0.130 0.000 3.071 81 K HA -0.230 4.087 4.320 -0.006 0.000 0.265 81 K C -0.413 176.270 176.600 0.139 0.000 1.060 81 K CA 0.512 56.863 56.287 0.107 0.000 0.767 81 K CB -1.652 30.896 32.500 0.080 0.000 1.241 81 K HN 0.459 nan 8.250 nan 0.000 0.486 82 M N 1.333 121.046 119.600 0.189 0.000 2.180 82 M HA 0.063 4.540 4.480 -0.006 0.000 0.358 82 M C 1.354 177.773 176.300 0.197 0.000 1.233 82 M CA -0.025 55.416 55.300 0.234 0.000 1.114 82 M CB 0.671 33.485 32.600 0.357 0.000 1.594 82 M HN 0.196 nan 8.290 nan 0.000 0.467 83 N N 1.658 120.446 118.700 0.146 0.000 2.197 83 N HA 0.137 4.874 4.740 -0.006 0.000 0.201 83 N C -0.680 174.863 175.510 0.056 0.000 1.148 83 N CA 0.067 53.175 53.050 0.096 0.000 0.883 83 N CB 0.567 39.098 38.487 0.074 0.000 1.012 83 N HN 0.350 nan 8.380 nan 0.000 0.507 84 V N 0.242 120.164 119.914 0.014 0.000 2.808 84 V HA 0.797 4.914 4.120 -0.006 0.000 0.308 84 V C -0.948 174.949 176.094 -0.329 0.000 1.099 84 V CA -1.232 61.001 62.300 -0.111 0.000 0.920 84 V CB 1.541 33.284 31.823 -0.134 0.000 1.014 84 V HN 0.323 nan 8.190 nan 0.000 0.425 85 A N 3.961 126.505 122.820 -0.460 0.000 2.331 85 A HA 0.864 5.181 4.320 -0.006 0.000 0.320 85 A C -0.383 176.923 177.584 -0.463 0.000 1.138 85 A CA -0.705 50.816 52.037 -0.860 0.000 0.790 85 A CB 1.144 19.678 19.000 -0.777 0.000 1.206 85 A HN 0.879 nan 8.150 nan 0.000 0.470 86 R N 1.314 121.546 120.500 -0.445 0.000 2.368 86 R HA 0.673 5.009 4.340 -0.006 0.000 0.302 86 R C -0.498 175.662 176.300 -0.234 0.000 1.002 86 R CA 0.152 56.140 56.100 -0.186 0.000 0.929 86 R CB 1.263 31.537 30.300 -0.045 0.000 1.073 86 R HN 0.768 nan 8.270 nan 0.000 0.464 87 T N 2.591 117.111 114.554 -0.056 0.000 2.769 87 T HA 0.363 4.709 4.350 -0.006 0.000 0.306 87 T C -1.620 173.265 174.700 0.309 0.000 1.400 87 T CA -0.597 61.434 62.100 -0.114 0.000 1.007 87 T CB 0.617 69.355 68.868 -0.217 0.000 1.392 87 T HN 0.610 nan 8.240 nan 0.000 0.500 88 W N 1.629 122.891 121.300 -0.064 0.000 2.351 88 W HA 0.572 5.228 4.660 -0.007 0.000 0.311 88 W C 0.696 177.117 176.519 -0.163 0.000 1.168 88 W CA -1.166 55.994 57.345 -0.308 0.000 1.200 88 W CB 1.047 30.020 29.460 -0.812 0.000 1.221 88 W HN 0.775 nan 8.180 nan 0.000 0.519 89 A N 5.075 128.050 122.820 0.260 0.000 2.797 89 A HA 0.367 4.683 4.320 -0.006 0.000 0.287 89 A C -0.744 177.075 177.584 0.392 0.000 1.369 89 A CA -0.095 52.153 52.037 0.352 0.000 0.968 89 A CB -0.819 18.474 19.000 0.489 0.000 1.069 89 A HN 0.547 nan 8.150 nan 0.000 0.571 90 F N -3.810 116.366 119.950 0.377 0.000 2.745 90 F HA 0.765 5.288 4.527 -0.007 0.000 0.316 90 F C -0.548 175.474 175.800 0.370 0.000 1.155 90 F CA -1.269 56.913 58.000 0.302 0.000 0.937 90 F CB 0.857 40.007 39.000 0.251 0.000 1.361 90 F HN -0.193 nan 8.300 nan 0.000 0.472 91 S N -0.242 115.789 115.700 0.552 0.000 2.454 91 S HA 0.315 4.782 4.470 -0.006 0.000 0.306 91 S C 0.239 175.133 174.600 0.491 0.000 1.100 91 S CA -0.466 57.970 58.200 0.394 0.000 1.087 91 S CB 0.349 63.667 63.200 0.197 0.000 1.019 91 S HN 0.956 nan 8.310 nan 0.000 0.480 92 H N 2.697 122.092 119.070 0.541 0.000 2.539 92 H HA 0.293 4.845 4.556 -0.006 0.000 0.269 92 H C 0.594 176.174 175.328 0.419 0.000 0.980 92 H CA 0.027 56.389 56.048 0.523 0.000 1.152 92 H CB 0.036 30.143 29.762 0.575 0.000 1.407 92 H HN 0.506 nan 8.280 nan 0.000 0.564 93 G N -0.342 108.490 108.800 0.053 0.000 2.524 93 G HA2 0.408 4.364 3.960 -0.006 0.000 0.310 93 G HA3 0.408 4.364 3.960 -0.006 0.000 0.310 93 G C 0.819 175.585 174.900 -0.225 0.000 1.279 93 G CA -0.397 44.729 45.100 0.044 0.000 0.974 93 G HN 0.207 nan 8.290 nan 0.000 0.484 94 G N 0.172 108.521 108.800 -0.751 0.000 2.448 94 G HA2 -0.094 3.863 3.960 -0.006 0.000 0.218 94 G HA3 -0.094 3.863 3.960 -0.006 0.000 0.218 94 G C 1.967 176.594 174.900 -0.456 0.000 1.135 94 G CA 1.757 46.200 45.100 -1.096 0.000 0.784 94 G HN 1.006 nan 8.290 nan 0.000 0.543 95 S N -0.577 114.958 115.700 -0.276 0.000 2.406 95 S HA 0.072 4.538 4.470 -0.006 0.000 0.228 95 S C 1.527 176.026 174.600 -0.168 0.000 1.020 95 S CA 0.397 58.501 58.200 -0.160 0.000 0.965 95 S CB 0.090 63.241 63.200 -0.082 0.000 0.798 95 S HN 0.284 nan 8.310 nan 0.000 0.488 96 R N 2.410 122.798 120.500 -0.187 0.000 2.651 96 R HA 0.391 4.728 4.340 -0.006 0.000 0.282 96 R C -3.034 173.138 176.300 -0.213 0.000 1.565 96 R CA -2.091 53.819 56.100 -0.317 0.000 1.661 96 R CB 1.168 31.161 30.300 -0.512 0.000 1.189 96 R HN 0.302 nan 8.270 nan 0.000 0.621 97 P HA 0.033 nan 4.420 nan 0.000 0.276 97 P C -0.170 177.122 177.300 -0.012 0.000 1.244 97 P CA -0.494 62.578 63.100 -0.046 0.000 0.801 97 P CB 1.413 33.092 31.700 -0.036 0.000 1.006 98 L N 1.632 122.887 121.223 0.053 0.000 2.187 98 L HA 0.209 4.546 4.340 -0.006 0.000 0.197 98 L C 1.059 177.939 176.870 0.017 0.000 1.090 98 L CA 1.540 56.415 54.840 0.058 0.000 0.781 98 L CB -1.098 41.000 42.059 0.065 0.000 0.956 98 L HN 0.374 nan 8.230 nan 0.000 0.463 99 Q N -0.118 119.668 119.800 -0.024 0.000 2.406 99 Q HA 0.166 4.503 4.340 -0.006 0.000 0.242 99 Q C 0.852 176.804 176.000 -0.081 0.000 1.036 99 Q CA 0.324 55.949 55.803 -0.296 0.000 0.904 99 Q CB 0.812 29.405 28.738 -0.242 0.000 1.244 99 Q HN 0.601 nan 8.270 nan 0.000 0.478 100 S N 2.334 117.930 115.700 -0.174 0.000 2.446 100 S HA 0.276 4.743 4.470 -0.006 0.000 0.225 100 S C 0.573 175.098 174.600 -0.126 0.000 1.016 100 S CA 0.292 58.455 58.200 -0.061 0.000 0.943 100 S CB 0.401 63.550 63.200 -0.085 0.000 0.786 100 S HN 0.560 nan 8.310 nan 0.000 0.508 101 A N 0.863 123.355 122.820 -0.546 0.000 2.602 101 A HA 0.736 5.053 4.320 -0.006 0.000 0.290 101 A C -3.306 173.374 177.584 -1.507 0.000 1.114 101 A CA -1.990 49.375 52.037 -1.120 0.000 0.683 101 A CB 0.193 18.801 19.000 -0.652 0.000 1.281 101 A HN 0.080 nan 8.150 nan 0.000 0.416 102 P HA 0.248 nan 4.420 nan 0.000 0.258 102 P C 0.982 177.837 177.300 -0.742 0.000 1.187 102 P CA 2.434 64.701 63.100 -1.387 0.000 0.767 102 P CB 0.283 31.024 31.700 -1.597 0.000 0.770 103 G N 1.900 110.389 108.800 -0.519 0.000 2.168 103 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.263 103 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.263 103 G C 0.030 174.826 174.900 -0.173 0.000 0.977 103 G CA -0.066 44.930 45.100 -0.173 0.000 0.659 103 G HN 0.518 nan 8.290 nan 0.000 0.533 104 V N 0.506 120.133 119.914 -0.479 0.000 2.384 104 V HA 0.691 4.808 4.120 -0.006 0.000 0.287 104 V C -0.404 175.427 176.094 -0.439 0.000 1.020 104 V CA -0.981 61.145 62.300 -0.291 0.000 0.850 104 V CB 1.194 32.853 31.823 -0.273 0.000 0.987 104 V HN 0.241 nan 8.190 nan 0.000 0.436 105 Y N 2.253 122.561 120.300 0.013 0.000 2.446 105 Y HA 0.409 4.957 4.550 -0.004 0.000 0.345 105 Y C 0.544 176.498 175.900 0.090 0.000 0.984 105 Y CA -0.879 57.258 58.100 0.062 0.000 1.058 105 Y CB 1.573 40.147 38.460 0.189 0.000 1.220 105 Y HN 0.546 nan 8.280 nan 0.000 0.455 106 N N 2.443 121.276 118.700 0.221 0.000 2.401 106 N HA -0.031 4.706 4.740 -0.006 0.000 0.255 106 N C 0.764 176.450 175.510 0.293 0.000 1.110 106 N CA 0.224 53.397 53.050 0.205 0.000 0.949 106 N CB 1.094 39.671 38.487 0.151 0.000 1.110 106 N HN 0.854 nan 8.380 nan 0.000 0.490 107 E N 3.130 123.490 120.200 0.266 0.000 2.204 107 E HA -0.201 4.146 4.350 -0.006 0.000 0.194 107 E C 1.535 178.287 176.600 0.253 0.000 0.989 107 E CA 1.447 58.010 56.400 0.271 0.000 0.824 107 E CB 0.059 29.860 29.700 0.168 0.000 0.756 107 E HN 0.740 nan 8.360 nan 0.000 0.477 108 Q N -0.867 119.064 119.800 0.218 0.000 2.083 108 Q HA -0.148 4.189 4.340 -0.006 0.000 0.198 108 Q C 2.026 178.199 176.000 0.288 0.000 0.969 108 Q CA 1.531 57.429 55.803 0.159 0.000 0.838 108 Q CB -0.106 28.642 28.738 0.017 0.000 0.900 108 Q HN 0.326 nan 8.270 nan 0.000 0.436 109 M N -0.298 119.556 119.600 0.422 0.000 2.117 109 M HA -0.109 4.368 4.480 -0.006 0.000 0.262 109 M C 1.563 178.074 176.300 0.351 0.000 1.065 109 M CA 1.613 57.149 55.300 0.393 0.000 1.114 109 M CB -0.438 32.295 32.600 0.223 0.000 1.361 109 M HN 0.318 nan 8.290 nan 0.000 0.408 110 F N -0.148 119.947 119.950 0.241 0.000 2.171 110 F HA -0.290 4.234 4.527 -0.005 0.000 0.300 110 F C 2.326 178.259 175.800 0.222 0.000 1.090 110 F CA 1.148 59.280 58.000 0.219 0.000 1.293 110 F CB -0.046 39.040 39.000 0.144 0.000 1.013 110 F HN 0.249 nan 8.300 nan 0.000 0.486 111 Q N -0.590 119.446 119.800 0.394 0.000 2.297 111 Q HA -0.106 4.231 4.340 -0.006 0.000 0.204 111 Q C 2.417 178.593 176.000 0.293 0.000 0.962 111 Q CA 0.917 56.887 55.803 0.279 0.000 0.879 111 Q CB -0.363 28.478 28.738 0.171 0.000 0.947 111 Q HN 0.517 nan 8.270 nan 0.000 0.462 112 G N 0.979 109.958 108.800 0.297 0.000 2.402 112 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.216 112 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.216 112 G C 1.336 176.453 174.900 0.362 0.000 1.162 112 G CA 0.352 45.632 45.100 0.301 0.000 0.777 112 G HN 0.237 nan 8.290 nan 0.000 0.539 113 L N 1.004 122.455 121.223 0.381 0.000 2.083 113 L HA 0.010 4.347 4.340 -0.006 0.000 0.209 113 L C 2.093 179.169 176.870 0.342 0.000 1.083 113 L CA 1.817 56.883 54.840 0.377 0.000 0.752 113 L CB -0.478 41.879 42.059 0.497 0.000 0.899 113 L HN 0.072 nan 8.230 nan 0.000 0.433 114 D N -0.986 119.659 120.400 0.408 0.000 2.123 114 D HA -0.268 4.368 4.640 -0.006 0.000 0.196 114 D C 2.008 178.443 176.300 0.226 0.000 0.992 114 D CA 1.539 55.728 54.000 0.315 0.000 0.833 114 D CB -0.304 40.676 40.800 0.300 0.000 0.954 114 D HN 0.410 nan 8.370 nan 0.000 0.455 115 F N 1.051 121.087 119.950 0.143 0.000 2.186 115 F HA -0.145 4.379 4.527 -0.005 0.000 0.299 115 F C 2.128 178.012 175.800 0.141 0.000 1.090 115 F CA 0.709 58.782 58.000 0.122 0.000 1.307 115 F CB -0.126 38.948 39.000 0.123 0.000 1.019 115 F HN -0.221 nan 8.300 nan 0.000 0.489 116 V N 0.789 120.811 119.914 0.180 0.000 2.332 116 V HA -0.326 3.791 4.120 -0.006 0.000 0.248 116 V C 2.376 178.459 176.094 -0.018 0.000 1.055 116 V CA 2.244 64.629 62.300 0.142 0.000 1.038 116 V CB -0.632 31.291 31.823 0.167 0.000 0.651 116 V HN 0.356 nan 8.190 nan 0.000 0.450 117 I N 0.751 121.265 120.570 -0.093 0.000 2.233 117 I HA -0.196 3.970 4.170 -0.006 0.000 0.243 117 I C 2.702 178.676 176.117 -0.238 0.000 1.093 117 I CA 1.692 62.871 61.300 -0.202 0.000 1.380 117 I CB -0.460 37.383 38.000 -0.263 0.000 1.067 117 I HN 0.462 nan 8.210 nan 0.000 0.413 118 S N 0.232 115.808 115.700 -0.207 0.000 2.368 118 S HA -0.224 4.242 4.470 -0.006 0.000 0.224 118 S C 1.936 176.337 174.600 -0.331 0.000 1.029 118 S CA 1.394 59.460 58.200 -0.225 0.000 0.988 118 S CB -0.349 62.770 63.200 -0.135 0.000 0.838 118 S HN 0.381 nan 8.310 nan 0.000 0.462 119 E N 1.901 121.819 120.200 -0.469 0.000 2.107 119 E HA 0.184 4.531 4.350 -0.006 0.000 0.191 119 E C 2.118 178.505 176.600 -0.354 0.000 0.982 119 E CA 1.064 57.233 56.400 -0.386 0.000 0.809 119 E CB -0.724 28.627 29.700 -0.581 0.000 0.756 119 E HN 0.606 nan 8.360 nan 0.000 0.459 120 A N 1.171 123.598 122.820 -0.655 0.000 1.883 120 A HA -0.261 4.056 4.320 -0.006 0.000 0.217 120 A C 2.150 179.380 177.584 -0.591 0.000 1.186 120 A CA 1.939 53.332 52.037 -1.074 0.000 0.624 120 A CB -0.602 17.848 19.000 -0.918 0.000 0.822 120 A HN 0.214 nan 8.150 nan 0.000 0.444 121 K N -0.106 120.028 120.400 -0.443 0.000 2.063 121 K HA -0.214 4.103 4.320 -0.006 0.000 0.208 121 K C 2.158 178.553 176.600 -0.342 0.000 1.048 121 K CA 1.886 57.954 56.287 -0.365 0.000 0.928 121 K CB -0.210 32.119 32.500 -0.286 0.000 0.713 121 K HN 0.461 nan 8.250 nan 0.000 0.442 122 K N -0.408 119.766 120.400 -0.377 0.000 2.103 122 K HA -0.170 4.146 4.320 -0.006 0.000 0.207 122 K C 0.970 177.195 176.600 -0.626 0.000 1.048 122 K CA 1.562 57.550 56.287 -0.497 0.000 0.930 122 K CB -0.042 32.099 32.500 -0.597 0.000 0.716 122 K HN 0.241 nan 8.250 nan 0.000 0.444 123 Y N -0.550 119.624 120.300 -0.211 0.000 2.524 123 Y HA 0.241 4.788 4.550 -0.005 0.000 0.266 123 Y C 0.884 176.678 175.900 -0.177 0.000 1.180 123 Y CA 0.016 58.023 58.100 -0.155 0.000 1.244 123 Y CB 1.206 39.611 38.460 -0.091 0.000 1.125 123 Y HN 0.258 nan 8.280 nan 0.000 0.524 124 G N 1.192 109.895 108.800 -0.161 0.000 2.198 124 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.257 124 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.257 124 G C -0.345 174.436 174.900 -0.198 0.000 1.042 124 G CA -0.079 44.917 45.100 -0.173 0.000 0.791 124 G HN 0.166 nan 8.290 nan 0.000 0.502 125 I N 0.093 120.476 120.570 -0.311 0.000 2.460 125 I HA 0.498 4.665 4.170 -0.006 0.000 0.298 125 I C 0.541 176.399 176.117 -0.432 0.000 0.989 125 I CA -1.437 59.691 61.300 -0.286 0.000 1.173 125 I CB 1.294 39.092 38.000 -0.336 0.000 1.338 125 I HN 0.108 nan 8.210 nan 0.000 0.456 126 H N 4.534 123.486 119.070 -0.197 0.000 2.525 126 H HA 0.692 5.243 4.556 -0.008 0.000 0.340 126 H C -0.565 174.628 175.328 -0.225 0.000 1.168 126 H CA -0.475 55.450 56.048 -0.205 0.000 1.247 126 H CB 1.735 31.389 29.762 -0.179 0.000 1.568 126 H HN 0.370 nan 8.280 nan 0.000 0.536 127 L N 2.360 123.520 121.223 -0.105 0.000 2.362 127 L HA 0.450 4.787 4.340 -0.006 0.000 0.271 127 L C -0.621 176.164 176.870 -0.142 0.000 1.002 127 L CA -0.562 54.184 54.840 -0.156 0.000 0.818 127 L CB 1.830 43.779 42.059 -0.184 0.000 1.298 127 L HN 0.434 nan 8.230 nan 0.000 0.420 128 I N 3.315 123.830 120.570 -0.093 0.000 2.328 128 I HA 0.329 4.496 4.170 -0.006 0.000 0.287 128 I C -0.435 175.724 176.117 0.070 0.000 1.012 128 I CA -0.214 61.084 61.300 -0.004 0.000 1.195 128 I CB 1.408 39.460 38.000 0.087 0.000 1.350 128 I HN 0.518 nan 8.210 nan 0.000 0.464 129 M N 5.102 124.753 119.600 0.085 0.000 2.080 129 M HA 0.242 4.719 4.480 -0.006 0.000 0.350 129 M C 0.216 176.809 176.300 0.489 0.000 1.173 129 M CA -0.021 55.452 55.300 0.288 0.000 1.052 129 M CB 1.520 34.302 32.600 0.303 0.000 1.577 129 M HN 0.444 nan 8.290 nan 0.000 0.455 130 S N 2.612 118.642 115.700 0.548 0.000 2.545 130 S HA 0.413 4.880 4.470 -0.006 0.000 0.275 130 S C 0.823 175.817 174.600 0.657 0.000 1.299 130 S CA -0.604 57.946 58.200 0.584 0.000 1.048 130 S CB 0.555 64.118 63.200 0.606 0.000 0.938 130 S HN 0.779 nan 8.310 nan 0.000 0.496 131 L N 4.558 126.118 121.223 0.562 0.000 2.416 131 L HA 0.418 4.754 4.340 -0.006 0.000 0.216 131 L C 0.357 177.486 176.870 0.432 0.000 1.098 131 L CA 0.102 55.247 54.840 0.509 0.000 0.840 131 L CB 0.460 42.718 42.059 0.332 0.000 0.981 131 L HN 0.446 nan 8.230 nan 0.000 0.462 132 V N -1.101 118.898 119.914 0.141 0.000 3.204 132 V HA 0.373 4.490 4.120 -0.006 0.000 0.298 132 V C -1.529 174.038 176.094 -0.878 0.000 1.328 132 V CA -0.886 61.093 62.300 -0.535 0.000 1.035 132 V CB 2.567 34.355 31.823 -0.057 0.000 1.095 132 V HN 0.026 nan 8.190 nan 0.000 0.442 133 N N 2.592 120.534 118.700 -1.263 0.000 2.473 133 N HA 0.322 5.059 4.740 -0.006 0.000 0.291 133 N C 0.591 175.715 175.510 -0.643 0.000 1.083 133 N CA 0.172 52.760 53.050 -0.771 0.000 0.951 133 N CB 1.642 39.795 38.487 -0.557 0.000 1.164 133 N HN 0.816 nan 8.380 nan 0.000 0.480 134 N N 1.613 119.920 118.700 -0.655 0.000 2.223 134 N HA -0.043 4.694 4.740 -0.006 0.000 0.185 134 N C -0.402 174.662 175.510 -0.743 0.000 1.016 134 N CA 1.213 53.747 53.050 -0.861 0.000 0.863 134 N CB 0.165 37.925 38.487 -1.212 0.000 0.983 134 N HN 0.487 nan 8.380 nan 0.000 0.429 135 W N 0.998 122.159 121.300 -0.232 0.000 2.436 135 W HA 0.417 5.074 4.660 -0.005 0.000 0.347 135 W C -0.009 176.413 176.519 -0.162 0.000 1.136 135 W CA -0.702 56.543 57.345 -0.167 0.000 1.286 135 W CB 0.757 30.159 29.460 -0.098 0.000 1.253 135 W HN -0.041 nan 8.180 nan 0.000 0.617 136 D N -1.172 119.316 120.400 0.146 0.000 10.639 136 D HA -0.174 4.463 4.640 -0.006 0.000 0.356 136 D C 0.434 176.655 176.300 -0.132 0.000 3.104 136 D CA 0.809 54.826 54.000 0.030 0.000 2.568 136 D CB -0.954 39.914 40.800 0.114 0.000 1.215 136 D HN 0.493 nan 8.370 nan 0.000 0.959 137 A N -0.526 122.135 122.820 -0.266 0.000 1.970 137 A HA 0.247 4.564 4.320 -0.006 0.000 0.216 137 A C 0.658 177.763 177.584 -0.798 0.000 1.170 137 A CA 0.966 52.629 52.037 -0.624 0.000 0.645 137 A CB 0.002 18.448 19.000 -0.924 0.000 0.816 137 A HN 0.300 nan 8.150 nan 0.000 0.447 138 F N -1.888 118.047 119.950 -0.025 0.000 2.529 138 F HA 0.550 5.073 4.527 -0.006 0.000 0.320 138 F C 1.228 177.044 175.800 0.027 0.000 1.118 138 F CA 0.051 58.032 58.000 -0.032 0.000 0.915 138 F CB 2.109 41.131 39.000 0.037 0.000 1.161 138 F HN 0.205 nan 8.300 nan 0.000 0.445 139 G N 1.367 110.240 108.800 0.122 0.000 2.176 139 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.253 139 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.253 139 G C 0.180 174.921 174.900 -0.265 0.000 0.979 139 G CA -0.179 44.976 45.100 0.092 0.000 0.641 139 G HN 1.225 nan 8.290 nan 0.000 0.530 140 G N -0.713 107.940 108.800 -0.244 0.000 2.932 140 G HA2 0.664 4.621 3.960 -0.006 0.000 0.283 140 G HA3 0.664 4.621 3.960 -0.006 0.000 0.283 140 G C 0.853 175.531 174.900 -0.371 0.000 1.336 140 G CA 0.332 45.209 45.100 -0.371 0.000 1.056 140 G HN 0.683 nan 8.290 nan 0.000 0.522 141 K N -0.255 119.767 120.400 -0.630 0.000 2.147 141 K HA -0.081 4.236 4.320 -0.006 0.000 0.205 141 K C 1.976 178.355 176.600 -0.369 0.000 1.049 141 K CA 1.459 57.244 56.287 -0.837 0.000 0.936 141 K CB -0.064 31.573 32.500 -1.439 0.000 0.722 141 K HN 0.409 nan 8.250 nan 0.000 0.446 142 K N 1.442 121.643 120.400 -0.331 0.000 2.063 142 K HA -0.258 4.058 4.320 -0.006 0.000 0.208 142 K C 2.426 178.870 176.600 -0.261 0.000 1.048 142 K CA 1.810 57.949 56.287 -0.246 0.000 0.928 142 K CB -0.068 32.288 32.500 -0.240 0.000 0.713 142 K HN 0.382 nan 8.250 nan 0.000 0.442 143 Q N -0.619 118.956 119.800 -0.376 0.000 2.084 143 Q HA -0.199 4.138 4.340 -0.006 0.000 0.202 143 Q C 1.823 177.339 176.000 -0.807 0.000 0.978 143 Q CA 1.607 57.016 55.803 -0.656 0.000 0.844 143 Q CB -0.157 28.105 28.738 -0.793 0.000 0.898 143 Q HN 0.433 nan 8.270 nan 0.000 0.426 144 Y N -0.467 119.549 120.300 -0.474 0.000 2.165 144 Y HA -0.256 4.290 4.550 -0.006 0.000 0.286 144 Y C 2.295 178.319 175.900 0.206 0.000 1.155 144 Y CA 1.386 59.508 58.100 0.036 0.000 1.164 144 Y CB -0.121 38.550 38.460 0.352 0.000 0.978 144 Y HN -0.008 nan 8.280 nan 0.000 0.513 145 V N -0.002 120.037 119.914 0.209 0.000 2.307 145 V HA -0.249 3.867 4.120 -0.006 0.000 0.245 145 V C 1.999 178.170 176.094 0.127 0.000 1.045 145 V CA 2.007 64.397 62.300 0.149 0.000 1.024 145 V CB -0.456 31.392 31.823 0.041 0.000 0.651 145 V HN 0.425 nan 8.190 nan 0.000 0.449 146 E N -1.062 119.151 120.200 0.021 0.000 2.204 146 E HA -0.221 4.126 4.350 -0.006 0.000 0.194 146 E C 2.104 178.812 176.600 0.179 0.000 0.989 146 E CA 1.223 57.644 56.400 0.034 0.000 0.824 146 E CB -0.155 29.506 29.700 -0.065 0.000 0.756 146 E HN 0.669 nan 8.360 nan 0.000 0.477 147 W N 0.913 122.274 121.300 0.102 0.000 2.358 147 W HA -0.033 4.623 4.660 -0.007 0.000 0.303 147 W C 2.512 179.174 176.519 0.239 0.000 1.208 147 W CA 0.954 58.357 57.345 0.097 0.000 1.274 147 W CB -0.992 28.457 29.460 -0.018 0.000 1.138 147 W HN 0.062 nan 8.180 nan 0.000 0.515 148 A N -0.145 123.030 122.820 0.593 0.000 1.930 148 A HA -0.115 4.202 4.320 -0.006 0.000 0.217 148 A C 2.190 179.909 177.584 0.226 0.000 1.175 148 A CA 2.062 54.342 52.037 0.405 0.000 0.627 148 A CB -0.986 18.149 19.000 0.224 0.000 0.815 148 A HN 0.028 nan 8.150 nan 0.000 0.443 149 V N 0.067 120.091 119.914 0.183 0.000 2.343 149 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 149 V C 2.608 178.772 176.094 0.117 0.000 1.051 149 V CA 1.991 64.361 62.300 0.116 0.000 1.036 149 V CB -0.684 31.189 31.823 0.084 0.000 0.654 149 V HN 0.532 nan 8.190 nan 0.000 0.451 150 Q N -0.097 119.794 119.800 0.151 0.000 2.291 150 Q HA -0.071 4.266 4.340 -0.006 0.000 0.205 150 Q C 1.990 178.056 176.000 0.110 0.000 0.970 150 Q CA 1.054 56.931 55.803 0.124 0.000 0.876 150 Q CB -0.226 28.598 28.738 0.144 0.000 0.935 150 Q HN 0.600 nan 8.270 nan 0.000 0.455 151 R N -0.966 119.619 120.500 0.141 0.000 2.466 151 R HA 0.221 4.557 4.340 -0.006 0.000 0.279 151 R C 0.744 177.099 176.300 0.092 0.000 0.976 151 R CA 0.490 56.664 56.100 0.123 0.000 1.081 151 R CB 0.559 30.971 30.300 0.187 0.000 1.215 151 R HN 0.285 nan 8.270 nan 0.000 0.546 152 G N -0.015 108.832 108.800 0.078 0.000 2.179 152 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.220 152 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.220 152 G C -0.029 174.897 174.900 0.044 0.000 0.990 152 G CA -0.566 44.566 45.100 0.053 0.000 0.646 152 G HN 0.171 nan 8.290 nan 0.000 0.517 153 Q N 0.586 120.418 119.800 0.053 0.000 2.288 153 Q HA 0.365 4.702 4.340 -0.006 0.000 0.254 153 Q C 0.074 176.094 176.000 0.034 0.000 0.932 153 Q CA 0.035 55.858 55.803 0.034 0.000 0.902 153 Q CB 1.092 29.847 28.738 0.028 0.000 1.203 153 Q HN 0.183 nan 8.270 nan 0.000 0.415 154 K N 3.697 124.109 120.400 0.021 0.000 2.265 154 K HA 0.353 4.670 4.320 -0.006 0.000 0.242 154 K C -0.278 176.331 176.600 0.014 0.000 1.137 154 K CA -0.143 56.155 56.287 0.018 0.000 1.082 154 K CB -0.152 32.356 32.500 0.013 0.000 1.731 154 K HN 0.437 nan 8.250 nan 0.000 0.392 155 L N 1.280 122.514 121.223 0.018 0.000 2.307 155 L HA 0.326 4.663 4.340 -0.006 0.000 0.284 155 L C 1.307 178.181 176.870 0.007 0.000 1.023 155 L CA -0.455 54.393 54.840 0.012 0.000 0.810 155 L CB 1.537 43.608 42.059 0.019 0.000 1.231 155 L HN 0.363 nan 8.230 nan 0.000 0.423 156 T N -2.990 111.565 114.554 0.001 0.000 3.044 156 T HA 0.108 4.455 4.350 -0.006 0.000 0.260 156 T C 0.489 175.182 174.700 -0.012 0.000 1.019 156 T CA -0.267 61.830 62.100 -0.005 0.000 0.921 156 T CB 0.419 69.285 68.868 -0.003 0.000 1.053 156 T HN 0.385 nan 8.240 nan 0.000 0.533 157 S N -0.035 115.656 115.700 -0.014 0.000 2.541 157 S HA 0.416 4.883 4.470 -0.006 0.000 0.280 157 S C -0.154 174.420 174.600 -0.042 0.000 1.112 157 S CA -0.583 57.603 58.200 -0.024 0.000 0.925 157 S CB 1.604 64.798 63.200 -0.010 0.000 1.067 157 S HN 0.043 nan 8.310 nan 0.000 0.479 158 D N 2.166 122.523 120.400 -0.071 0.000 2.218 158 D HA -0.058 4.578 4.640 -0.006 0.000 0.204 158 D C 0.808 177.015 176.300 -0.156 0.000 0.976 158 D CA 1.093 55.018 54.000 -0.126 0.000 0.853 158 D CB 0.008 40.707 40.800 -0.167 0.000 0.939 158 D HN 0.582 nan 8.370 nan 0.000 0.481 159 D N 0.612 120.965 120.400 -0.078 0.000 2.350 159 D HA -0.091 4.545 4.640 -0.006 0.000 0.216 159 D C 1.157 177.467 176.300 0.017 0.000 0.968 159 D CA 0.422 54.428 54.000 0.009 0.000 0.894 159 D CB -0.144 40.732 40.800 0.125 0.000 0.909 159 D HN 0.182 nan 8.370 nan 0.000 0.520 160 D N -0.086 120.304 120.400 -0.017 0.000 2.311 160 D HA -0.168 4.469 4.640 -0.006 0.000 0.212 160 D C 1.681 177.941 176.300 -0.066 0.000 0.972 160 D CA 0.159 54.150 54.000 -0.016 0.000 0.887 160 D CB -0.363 40.431 40.800 -0.009 0.000 0.915 160 D HN 0.263 nan 8.370 nan 0.000 0.497 161 F N 0.506 120.251 119.950 -0.341 0.000 2.147 161 F HA -0.250 4.273 4.527 -0.006 0.000 0.301 161 F C 1.681 177.169 175.800 -0.519 0.000 1.084 161 F CA 1.441 59.138 58.000 -0.506 0.000 1.268 161 F CB -0.404 38.084 39.000 -0.853 0.000 1.009 161 F HN -0.090 nan 8.300 nan 0.000 0.486 162 F N -0.566 119.242 119.950 -0.237 0.000 2.710 162 F HA -0.001 4.522 4.527 -0.007 0.000 0.298 162 F C 2.136 177.892 175.800 -0.073 0.000 1.137 162 F CA 0.851 58.646 58.000 -0.343 0.000 1.444 162 F CB -0.190 38.672 39.000 -0.231 0.000 1.111 162 F HN 0.091 nan 8.300 nan 0.000 0.580 163 T N -4.783 109.807 114.554 0.058 0.000 3.010 163 T HA 0.041 4.388 4.350 -0.006 0.000 0.252 163 T C 0.642 175.331 174.700 -0.019 0.000 0.963 163 T CA -0.364 61.762 62.100 0.044 0.000 0.952 163 T CB -0.447 68.453 68.868 0.052 0.000 1.182 163 T HN 0.036 nan 8.240 nan 0.000 0.495 164 N N 3.115 121.781 118.700 -0.057 0.000 2.452 164 N HA 0.102 4.839 4.740 -0.006 0.000 0.266 164 N C -1.906 173.536 175.510 -0.114 0.000 1.175 164 N CA -1.319 51.686 53.050 -0.075 0.000 0.945 164 N CB 1.608 40.050 38.487 -0.075 0.000 1.063 164 N HN -0.007 nan 8.380 nan 0.000 0.472 165 P HA -0.196 nan 4.420 nan 0.000 0.216 165 P C 1.625 178.811 177.300 -0.190 0.000 1.153 165 P CA 1.300 64.326 63.100 -0.123 0.000 0.858 165 P CB 0.136 31.781 31.700 -0.091 0.000 0.789 166 M N -0.830 118.628 119.600 -0.237 0.000 2.086 166 M HA -0.144 4.332 4.480 -0.006 0.000 0.261 166 M C 1.720 177.589 176.300 -0.717 0.000 1.067 166 M CA 1.930 56.968 55.300 -0.438 0.000 1.116 166 M CB -0.510 31.846 32.600 -0.406 0.000 1.348 166 M HN -0.232 nan 8.290 nan 0.000 0.407 167 V N 0.995 120.636 119.914 -0.456 0.000 2.295 167 V HA -0.291 3.826 4.120 -0.006 0.000 0.246 167 V C 2.214 178.208 176.094 -0.166 0.000 1.049 167 V CA 1.932 64.080 62.300 -0.255 0.000 1.024 167 V CB -0.833 30.954 31.823 -0.060 0.000 0.648 167 V HN 0.492 nan 8.190 nan 0.000 0.447 168 K N 0.250 120.518 120.400 -0.220 0.000 2.103 168 K HA -0.152 4.165 4.320 -0.006 0.000 0.207 168 K C 2.234 178.786 176.600 -0.080 0.000 1.048 168 K CA 1.513 57.700 56.287 -0.166 0.000 0.930 168 K CB -0.639 31.768 32.500 -0.154 0.000 0.716 168 K HN 0.578 nan 8.250 nan 0.000 0.444 169 G N 0.832 109.557 108.800 -0.125 0.000 2.418 169 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.217 169 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.217 169 G C 1.378 176.377 174.900 0.165 0.000 1.158 169 G CA 0.442 45.508 45.100 -0.058 0.000 0.771 169 G HN 0.207 nan 8.290 nan 0.000 0.545 170 F N -0.754 119.300 119.950 0.172 0.000 2.095 170 F HA -0.143 4.380 4.527 -0.007 0.000 0.298 170 F C 2.458 178.503 175.800 0.409 0.000 1.104 170 F CA 1.201 59.397 58.000 0.326 0.000 1.232 170 F CB -0.302 39.028 39.000 0.550 0.000 0.987 170 F HN 0.201 nan 8.300 nan 0.000 0.475 171 Y N 1.384 121.889 120.300 0.342 0.000 2.200 171 Y HA -0.186 4.360 4.550 -0.006 0.000 0.290 171 Y C 2.225 178.197 175.900 0.119 0.000 1.137 171 Y CA 1.551 59.738 58.100 0.146 0.000 1.163 171 Y CB -0.343 38.037 38.460 -0.134 0.000 0.988 171 Y HN -0.129 nan 8.280 nan 0.000 0.518 172 K N 0.307 120.749 120.400 0.070 0.000 2.057 172 K HA -0.170 4.146 4.320 -0.006 0.000 0.207 172 K C 1.796 178.396 176.600 -0.001 0.000 1.049 172 K CA 1.837 58.029 56.287 -0.158 0.000 0.931 172 K CB -0.311 31.843 32.500 -0.578 0.000 0.714 172 K HN 0.498 nan 8.250 nan 0.000 0.440 173 N N 0.759 119.510 118.700 0.086 0.000 2.069 173 N HA -0.208 4.529 4.740 -0.006 0.000 0.191 173 N C 1.739 177.350 175.510 0.169 0.000 1.031 173 N CA 1.352 54.493 53.050 0.153 0.000 0.852 173 N CB -0.177 38.433 38.487 0.205 0.000 1.018 173 N HN 0.196 nan 8.380 nan 0.000 0.423 174 N N 0.744 119.563 118.700 0.199 0.000 2.188 174 N HA -0.098 4.639 4.740 -0.006 0.000 0.184 174 N C 1.501 177.042 175.510 0.052 0.000 1.018 174 N CA 0.644 53.831 53.050 0.227 0.000 0.858 174 N CB -0.021 38.667 38.487 0.336 0.000 0.989 174 N HN -0.030 nan 8.380 nan 0.000 0.426 175 V N 0.812 120.668 119.914 -0.096 0.000 2.252 175 V HA -0.268 3.848 4.120 -0.006 0.000 0.249 175 V C 2.404 178.440 176.094 -0.096 0.000 1.056 175 V CA 2.006 64.214 62.300 -0.154 0.000 1.022 175 V CB -0.641 31.112 31.823 -0.116 0.000 0.641 175 V HN 0.435 nan 8.190 nan 0.000 0.445 176 K N -0.373 120.046 120.400 0.032 0.000 2.097 176 K HA -0.142 4.174 4.320 -0.006 0.000 0.206 176 K C 2.028 178.600 176.600 -0.046 0.000 1.049 176 K CA 1.432 57.719 56.287 -0.001 0.000 0.933 176 K CB -0.168 32.387 32.500 0.091 0.000 0.717 176 K HN 0.311 nan 8.250 nan 0.000 0.442 177 V N 0.450 120.354 119.914 -0.015 0.000 2.295 177 V HA -0.231 3.886 4.120 -0.006 0.000 0.246 177 V C 2.241 178.270 176.094 -0.108 0.000 1.049 177 V CA 1.571 63.824 62.300 -0.077 0.000 1.024 177 V CB -0.118 31.651 31.823 -0.091 0.000 0.648 177 V HN 0.167 nan 8.190 nan 0.000 0.447 178 V N -0.628 119.273 119.914 -0.023 0.000 2.270 178 V HA -0.196 3.921 4.120 -0.006 0.000 0.245 178 V C 2.330 178.363 176.094 -0.102 0.000 1.043 178 V CA 1.598 63.921 62.300 0.039 0.000 1.014 178 V CB -0.541 31.360 31.823 0.130 0.000 0.645 178 V HN 0.380 nan 8.190 nan 0.000 0.447 179 L N 0.856 121.956 121.223 -0.204 0.000 2.131 179 L HA -0.129 4.207 4.340 -0.006 0.000 0.210 179 L C 2.502 179.376 176.870 0.007 0.000 1.092 179 L CA 2.564 57.327 54.840 -0.128 0.000 0.759 179 L CB -1.193 40.699 42.059 -0.279 0.000 0.903 179 L HN 0.643 nan 8.230 nan 0.000 0.435 180 T N -3.942 110.554 114.554 -0.097 0.000 3.086 180 T HA 0.087 4.434 4.350 -0.006 0.000 0.250 180 T C 1.021 175.615 174.700 -0.178 0.000 1.074 180 T CA -0.517 61.532 62.100 -0.085 0.000 0.988 180 T CB -0.230 68.590 68.868 -0.080 0.000 0.988 180 T HN 0.027 nan 8.240 nan 0.000 0.530 181 R N 2.082 122.358 120.500 -0.373 0.000 2.504 181 R HA 0.205 4.542 4.340 -0.006 0.000 0.291 181 R C -0.705 175.366 176.300 -0.383 0.000 0.974 181 R CA 0.009 55.749 56.100 -0.600 0.000 1.077 181 R CB -0.192 29.377 30.300 -1.218 0.000 0.926 181 R HN 0.156 nan 8.270 nan 0.000 0.407 182 V N 6.474 126.242 119.914 -0.244 0.000 2.405 182 V HA 0.057 4.173 4.120 -0.006 0.000 0.264 182 V C 0.571 176.635 176.094 -0.049 0.000 1.048 182 V CA -0.640 61.609 62.300 -0.084 0.000 0.966 182 V CB 0.527 32.315 31.823 -0.058 0.000 1.015 182 V HN 0.806 nan 8.190 nan 0.000 0.477 183 N N 3.957 122.725 118.700 0.113 0.000 2.411 183 N HA -0.058 4.679 4.740 -0.006 0.000 0.265 183 N C 1.493 177.060 175.510 0.096 0.000 1.266 183 N CA 0.782 53.951 53.050 0.198 0.000 0.889 183 N CB 1.515 40.159 38.487 0.263 0.000 1.069 183 N HN 0.848 nan 8.380 nan 0.000 0.476 184 T N 1.543 116.147 114.554 0.084 0.000 3.035 184 T HA 0.000 4.347 4.350 -0.006 0.000 0.268 184 T C 1.909 176.652 174.700 0.071 0.000 1.109 184 T CA 0.723 62.859 62.100 0.060 0.000 1.119 184 T CB 0.063 68.966 68.868 0.058 0.000 0.900 184 T HN 0.542 nan 8.240 nan 0.000 0.503 185 I N 1.776 122.402 120.570 0.093 0.000 2.685 185 I HA 0.013 4.179 4.170 -0.006 0.000 0.251 185 I C 2.966 179.113 176.117 0.051 0.000 1.102 185 I CA 1.246 62.596 61.300 0.083 0.000 1.442 185 I CB -0.261 37.809 38.000 0.117 0.000 1.194 185 I HN 0.338 nan 8.210 nan 0.000 0.448 186 T N -2.546 112.038 114.554 0.049 0.000 3.043 186 T HA 0.010 4.356 4.350 -0.006 0.000 0.263 186 T C 0.969 175.689 174.700 0.032 0.000 1.094 186 T CA 0.131 62.246 62.100 0.025 0.000 1.127 186 T CB 0.078 68.955 68.868 0.015 0.000 0.905 186 T HN 0.132 nan 8.240 nan 0.000 0.490 187 K N 0.129 120.557 120.400 0.047 0.000 3.209 187 K HA -0.108 4.209 4.320 -0.006 0.000 0.289 187 K C -0.433 176.197 176.600 0.051 0.000 1.191 187 K CA 0.431 56.743 56.287 0.040 0.000 0.851 187 K CB -2.830 29.684 32.500 0.025 0.000 1.242 187 K HN 0.509 nan 8.250 nan 0.000 0.480 188 V N 0.482 120.442 119.914 0.077 0.000 2.555 188 V HA 0.618 4.735 4.120 -0.006 0.000 0.302 188 V C 0.771 176.963 176.094 0.163 0.000 1.038 188 V CA -0.714 61.646 62.300 0.101 0.000 0.887 188 V CB 1.886 33.762 31.823 0.088 0.000 0.991 188 V HN 0.366 nan 8.190 nan 0.000 0.434 189 A N 3.245 126.160 122.820 0.159 0.000 2.483 189 A HA 0.313 4.629 4.320 -0.006 0.000 0.238 189 A C 0.714 178.519 177.584 0.368 0.000 1.070 189 A CA 0.125 52.279 52.037 0.194 0.000 0.770 189 A CB -0.104 18.972 19.000 0.128 0.000 1.008 189 A HN 0.778 nan 8.150 nan 0.000 0.497 190 Y N 1.481 121.895 120.300 0.189 0.000 2.151 190 Y HA -0.265 4.280 4.550 -0.009 0.000 0.284 190 Y C 2.425 178.588 175.900 0.440 0.000 1.166 190 Y CA 2.228 60.506 58.100 0.296 0.000 1.163 190 Y CB -0.520 38.180 38.460 0.400 0.000 0.974 190 Y HN 0.874 nan 8.280 nan 0.000 0.511 191 K N -0.620 120.143 120.400 0.604 0.000 2.360 191 K HA -0.119 4.197 4.320 -0.006 0.000 0.201 191 K C 0.437 177.343 176.600 0.510 0.000 1.046 191 K CA 1.811 58.465 56.287 0.611 0.000 0.945 191 K CB -0.120 32.592 32.500 0.353 0.000 0.750 191 K HN 0.153 nan 8.250 nan 0.000 0.464 192 D N 0.866 121.530 120.400 0.439 0.000 2.369 192 D HA 0.017 4.653 4.640 -0.006 0.000 0.211 192 D C -0.559 176.016 176.300 0.460 0.000 1.077 192 D CA 0.232 54.487 54.000 0.425 0.000 0.842 192 D CB 0.243 41.199 40.800 0.261 0.000 0.947 192 D HN 0.204 nan 8.370 nan 0.000 0.509 193 D N 1.341 122.029 120.400 0.481 0.000 2.373 193 D HA 0.108 4.744 4.640 -0.006 0.000 0.227 193 D C -1.655 174.826 176.300 0.301 0.000 1.091 193 D CA -2.095 52.059 54.000 0.256 0.000 0.840 193 D CB 2.315 43.212 40.800 0.161 0.000 1.060 193 D HN -0.099 nan 8.370 nan 0.000 0.502 194 P HA -0.049 nan 4.420 nan 0.000 0.234 194 P C 1.119 178.470 177.300 0.085 0.000 1.167 194 P CA 0.483 63.491 63.100 -0.153 0.000 0.763 194 P CB 0.336 31.716 31.700 -0.534 0.000 0.835 195 T N 0.437 114.980 114.554 -0.018 0.000 2.833 195 T HA -0.031 4.316 4.350 -0.006 0.000 0.269 195 T C 1.069 175.746 174.700 -0.039 0.000 1.054 195 T CA 0.685 62.702 62.100 -0.139 0.000 1.135 195 T CB -0.523 68.204 68.868 -0.234 0.000 0.869 195 T HN 0.122 nan 8.240 nan 0.000 0.466 196 I N 1.940 122.495 120.570 -0.026 0.000 2.452 196 I HA 0.110 4.277 4.170 -0.006 0.000 0.287 196 I C 1.207 177.316 176.117 -0.013 0.000 1.079 196 I CA -0.053 61.109 61.300 -0.229 0.000 1.387 196 I CB 1.085 38.644 38.000 -0.735 0.000 1.404 196 I HN 0.139 nan 8.210 nan 0.000 0.522 197 L N 5.057 126.246 121.223 -0.055 0.000 2.127 197 L HA 0.120 4.456 4.340 -0.006 0.000 0.203 197 L C 0.849 177.728 176.870 0.015 0.000 1.080 197 L CA 0.962 55.791 54.840 -0.018 0.000 0.768 197 L CB 0.346 42.314 42.059 -0.151 0.000 0.924 197 L HN 0.653 nan 8.230 nan 0.000 0.444 198 S N -2.241 113.403 115.700 -0.092 0.000 2.537 198 S HA 0.327 4.793 4.470 -0.006 0.000 0.271 198 S C -1.704 172.790 174.600 -0.177 0.000 1.148 198 S CA -0.862 57.348 58.200 0.018 0.000 0.868 198 S CB 0.547 63.992 63.200 0.408 0.000 1.115 198 S HN 0.202 nan 8.310 nan 0.000 0.461 199 W N 2.004 123.397 121.300 0.154 0.000 2.215 199 W HA 0.575 5.228 4.660 -0.013 0.000 0.342 199 W C 0.647 177.272 176.519 0.175 0.000 1.237 199 W CA -0.296 57.139 57.345 0.151 0.000 1.283 199 W CB 0.517 30.056 29.460 0.132 0.000 1.131 199 W HN 0.669 nan 8.180 nan 0.000 0.606 200 E N 1.636 122.132 120.200 0.494 0.000 2.246 200 E HA 0.199 4.546 4.350 -0.006 0.000 0.266 200 E C 0.234 177.079 176.600 0.408 0.000 0.880 200 E CA -0.449 56.176 56.400 0.376 0.000 0.762 200 E CB 1.375 31.297 29.700 0.371 0.000 1.180 200 E HN 0.554 nan 8.360 nan 0.000 0.416 201 L N 4.063 125.510 121.223 0.373 0.000 2.046 201 L HA 0.118 4.455 4.340 -0.006 0.000 0.208 201 L C 1.095 178.300 176.870 0.559 0.000 1.077 201 L CA 1.211 56.341 54.840 0.484 0.000 0.747 201 L CB 0.005 42.325 42.059 0.435 0.000 0.896 201 L HN 0.587 nan 8.230 nan 0.000 0.432 202 I N -1.425 119.385 120.570 0.401 0.000 2.731 202 I HA 0.141 4.308 4.170 -0.006 0.000 0.289 202 I C -1.124 175.061 176.117 0.113 0.000 1.399 202 I CA -0.694 60.740 61.300 0.224 0.000 1.048 202 I CB 1.715 39.824 38.000 0.181 0.000 1.345 202 I HN -0.099 nan 8.210 nan 0.000 0.425 203 N N 6.447 125.144 118.700 -0.006 0.000 2.420 203 N HA 0.166 4.902 4.740 -0.006 0.000 0.262 203 N C -0.503 174.956 175.510 -0.085 0.000 1.144 203 N CA 0.655 53.724 53.050 0.031 0.000 0.952 203 N CB 0.336 38.768 38.487 -0.092 0.000 1.081 203 N HN 0.649 nan 8.380 nan 0.000 0.480 204 E N 0.297 120.464 120.200 -0.055 0.000 2.271 204 E HA -0.171 4.176 4.350 -0.006 0.000 0.223 204 E C -2.246 174.138 176.600 -0.360 0.000 1.223 204 E CA 0.038 56.347 56.400 -0.152 0.000 0.704 204 E CB -1.278 28.518 29.700 0.159 0.000 1.194 204 E HN 0.619 nan 8.360 nan 0.000 0.375 205 P HA 0.062 nan 4.420 nan 0.000 0.271 205 P C -0.223 176.780 177.300 -0.496 0.000 1.216 205 P CA 0.400 63.250 63.100 -0.417 0.000 0.776 205 P CB 0.744 32.229 31.700 -0.358 0.000 0.881 206 R N 2.053 122.287 120.500 -0.442 0.000 2.686 206 R HA 0.449 4.785 4.340 -0.006 0.000 0.283 206 R C -0.896 175.277 176.300 -0.211 0.000 0.978 206 R CA -0.582 55.335 56.100 -0.304 0.000 0.897 206 R CB 1.592 31.759 30.300 -0.222 0.000 1.192 206 R HN 0.508 nan 8.270 nan 0.000 0.457 207 C N 4.693 123.876 119.300 -0.195 0.000 3.495 207 C HA 0.341 4.798 4.460 -0.006 0.000 0.201 207 C C -1.327 173.639 174.990 -0.039 0.000 1.408 207 C CA -1.788 57.180 59.018 -0.083 0.000 1.367 207 C CB 0.233 27.833 27.740 -0.233 0.000 1.845 207 C HN 0.576 nan 8.230 nan 0.000 0.500 208 P HA -0.113 nan 4.420 nan 0.000 0.222 208 P C 1.464 178.749 177.300 -0.025 0.000 1.147 208 P CA 1.595 64.674 63.100 -0.034 0.000 0.790 208 P CB 0.022 31.700 31.700 -0.036 0.000 0.780 209 S N -1.826 113.872 115.700 -0.003 0.000 2.515 209 S HA -0.054 4.413 4.470 -0.006 0.000 0.231 209 S C 0.727 175.332 174.600 0.008 0.000 0.987 209 S CA 0.484 58.687 58.200 0.005 0.000 0.936 209 S CB -0.629 62.583 63.200 0.021 0.000 0.766 209 S HN 0.009 nan 8.310 nan 0.000 0.528 210 D N 0.292 120.696 120.400 0.006 0.000 2.364 210 D HA 0.305 4.941 4.640 -0.006 0.000 0.251 210 D C 0.406 176.708 176.300 0.004 0.000 1.282 210 D CA -0.372 53.633 54.000 0.009 0.000 0.927 210 D CB 0.310 41.123 40.800 0.021 0.000 1.267 210 D HN 0.176 nan 8.370 nan 0.000 0.531 211 L N 1.435 122.657 121.223 -0.002 0.000 2.552 211 L HA -0.025 4.311 4.340 -0.006 0.000 0.227 211 L C 2.253 179.136 176.870 0.021 0.000 1.146 211 L CA 0.622 55.462 54.840 -0.000 0.000 0.858 211 L CB -0.294 41.752 42.059 -0.021 0.000 0.969 211 L HN 0.305 nan 8.230 nan 0.000 0.451 212 S N -0.226 115.488 115.700 0.023 0.000 2.419 212 S HA -0.086 4.380 4.470 -0.006 0.000 0.233 212 S C 1.783 176.413 174.600 0.050 0.000 1.016 212 S CA 0.983 59.203 58.200 0.034 0.000 0.974 212 S CB -0.134 63.083 63.200 0.027 0.000 0.786 212 S HN 0.556 nan 8.310 nan 0.000 0.492 213 G N 1.108 109.939 108.800 0.053 0.000 2.195 213 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.246 213 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.246 213 G C 0.870 175.817 174.900 0.078 0.000 0.984 213 G CA 0.481 45.629 45.100 0.080 0.000 0.633 213 G HN 0.537 nan 8.290 nan 0.000 0.525 214 K N -0.129 120.301 120.400 0.050 0.000 2.057 214 K HA -0.007 4.309 4.320 -0.006 0.000 0.206 214 K C 2.624 179.243 176.600 0.031 0.000 1.050 214 K CA 1.636 57.944 56.287 0.036 0.000 0.935 214 K CB -0.326 32.189 32.500 0.026 0.000 0.715 214 K HN 0.365 nan 8.250 nan 0.000 0.439 215 T N 1.121 115.696 114.554 0.035 0.000 2.652 215 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 215 T C 1.497 176.201 174.700 0.007 0.000 1.039 215 T CA 1.478 63.599 62.100 0.036 0.000 1.153 215 T CB -0.345 68.551 68.868 0.046 0.000 0.863 215 T HN 0.216 nan 8.240 nan 0.000 0.428 216 F N 1.312 121.136 119.950 -0.209 0.000 2.163 216 F HA -0.063 4.461 4.527 -0.005 0.000 0.297 216 F C 2.682 178.440 175.800 -0.070 0.000 1.094 216 F CA 1.207 59.010 58.000 -0.328 0.000 1.290 216 F CB -0.190 38.542 39.000 -0.446 0.000 1.017 216 F HN 0.027 nan 8.300 nan 0.000 0.483 217 Q N 1.046 120.813 119.800 -0.055 0.000 2.077 217 Q HA -0.252 4.084 4.340 -0.006 0.000 0.206 217 Q C 1.799 177.724 176.000 -0.126 0.000 0.989 217 Q CA 2.340 58.087 55.803 -0.092 0.000 0.853 217 Q CB -0.516 28.221 28.738 -0.003 0.000 0.907 217 Q HN 0.327 nan 8.270 nan 0.000 0.418 218 N N -0.777 117.883 118.700 -0.067 0.000 2.166 218 N HA -0.153 4.584 4.740 -0.006 0.000 0.186 218 N C 1.111 176.582 175.510 -0.065 0.000 1.019 218 N CA 1.338 54.358 53.050 -0.050 0.000 0.856 218 N CB -0.680 37.803 38.487 -0.008 0.000 0.993 218 N HN 0.446 nan 8.380 nan 0.000 0.426 219 W N 1.563 122.702 121.300 -0.269 0.000 2.379 219 W HA -0.098 4.560 4.660 -0.003 0.000 0.307 219 W C 1.929 178.245 176.519 -0.338 0.000 1.200 219 W CA 0.979 58.155 57.345 -0.282 0.000 1.297 219 W CB -0.347 28.961 29.460 -0.253 0.000 1.140 219 W HN -0.221 nan 8.180 nan 0.000 0.507 220 V N 1.187 120.919 119.914 -0.302 0.000 2.332 220 V HA -0.320 3.797 4.120 -0.006 0.000 0.248 220 V C 2.192 178.101 176.094 -0.308 0.000 1.055 220 V CA 1.888 63.962 62.300 -0.376 0.000 1.038 220 V CB -1.316 30.297 31.823 -0.350 0.000 0.651 220 V HN 0.310 nan 8.190 nan 0.000 0.450 221 L N 0.308 121.394 121.223 -0.228 0.000 2.017 221 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 221 L C 2.466 179.227 176.870 -0.182 0.000 1.073 221 L CA 2.421 57.162 54.840 -0.164 0.000 0.745 221 L CB -0.608 41.383 42.059 -0.114 0.000 0.894 221 L HN 0.455 nan 8.230 nan 0.000 0.432 222 E N -1.088 118.971 120.200 -0.235 0.000 2.031 222 E HA -0.241 4.106 4.350 -0.006 0.000 0.193 222 E C 2.052 178.492 176.600 -0.267 0.000 0.994 222 E CA 1.564 57.823 56.400 -0.234 0.000 0.800 222 E CB -0.035 29.505 29.700 -0.267 0.000 0.752 222 E HN 0.389 nan 8.360 nan 0.000 0.447 223 M N 0.168 119.479 119.600 -0.481 0.000 2.288 223 M HA 0.035 4.512 4.480 -0.006 0.000 0.266 223 M C 2.325 178.515 176.300 -0.184 0.000 1.072 223 M CA 1.210 56.257 55.300 -0.421 0.000 1.132 223 M CB -0.989 31.053 32.600 -0.931 0.000 1.386 223 M HN 0.229 nan 8.290 nan 0.000 0.432 224 A N 0.284 122.986 122.820 -0.197 0.000 1.930 224 A HA 0.052 4.368 4.320 -0.006 0.000 0.217 224 A C 2.429 179.981 177.584 -0.052 0.000 1.175 224 A CA 1.831 53.813 52.037 -0.092 0.000 0.627 224 A CB -1.338 17.607 19.000 -0.091 0.000 0.815 224 A HN 0.488 nan 8.150 nan 0.000 0.443 225 G N -1.679 107.086 108.800 -0.058 0.000 2.402 225 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.216 225 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.216 225 G C 1.554 176.447 174.900 -0.011 0.000 1.162 225 G CA 1.221 46.301 45.100 -0.033 0.000 0.777 225 G HN 0.551 nan 8.290 nan 0.000 0.539 226 Y N 0.913 121.151 120.300 -0.104 0.000 2.145 226 Y HA -0.021 4.529 4.550 0.000 0.000 0.286 226 Y C 2.501 178.354 175.900 -0.080 0.000 1.145 226 Y CA 1.689 59.736 58.100 -0.089 0.000 1.148 226 Y CB -0.393 38.006 38.460 -0.101 0.000 0.981 226 Y HN 0.137 nan 8.280 nan 0.000 0.507 227 L N 0.231 121.413 121.223 -0.070 0.000 2.046 227 L HA -0.228 4.109 4.340 -0.006 0.000 0.208 227 L C 2.241 179.014 176.870 -0.161 0.000 1.077 227 L CA 1.646 56.396 54.840 -0.151 0.000 0.747 227 L CB -0.388 41.644 42.059 -0.046 0.000 0.896 227 L HN 0.073 nan 8.230 nan 0.000 0.432 228 K N -0.086 120.261 120.400 -0.089 0.000 2.211 228 K HA -0.106 4.211 4.320 -0.006 0.000 0.203 228 K C 2.282 178.821 176.600 -0.102 0.000 1.050 228 K CA 1.373 57.626 56.287 -0.056 0.000 0.945 228 K CB -0.371 32.115 32.500 -0.024 0.000 0.732 228 K HN 0.578 nan 8.250 nan 0.000 0.451 229 S N 0.560 116.158 115.700 -0.169 0.000 2.447 229 S HA -0.053 4.414 4.470 -0.006 0.000 0.233 229 S C 1.841 176.310 174.600 -0.218 0.000 1.006 229 S CA 0.598 58.686 58.200 -0.187 0.000 0.957 229 S CB -0.103 62.971 63.200 -0.208 0.000 0.773 229 S HN 0.063 nan 8.310 nan 0.000 0.507 230 I N 1.130 121.530 120.570 -0.284 0.000 2.731 230 I HA 0.277 4.443 4.170 -0.006 0.000 0.260 230 I C 0.213 176.266 176.117 -0.107 0.000 1.138 230 I CA 0.681 61.842 61.300 -0.232 0.000 1.461 230 I CB -0.834 36.970 38.000 -0.327 0.000 1.128 230 I HN 0.343 nan 8.210 nan 0.000 0.438 231 D N 0.448 120.809 120.400 -0.066 0.000 2.479 231 D HA 0.185 4.821 4.640 -0.006 0.000 0.246 231 D C 0.229 176.559 176.300 0.049 0.000 1.336 231 D CA -0.013 54.016 54.000 0.049 0.000 0.967 231 D CB 1.311 42.238 40.800 0.213 0.000 1.275 231 D HN 0.013 nan 8.370 nan 0.000 0.577 232 S N 2.338 118.026 115.700 -0.021 0.000 2.593 232 S HA 0.118 4.584 4.470 -0.006 0.000 0.236 232 S C 1.065 175.585 174.600 -0.132 0.000 0.991 232 S CA -0.466 57.712 58.200 -0.038 0.000 0.963 232 S CB 0.051 63.222 63.200 -0.048 0.000 0.865 232 S HN 0.293 nan 8.310 nan 0.000 0.488 233 N N 2.015 120.555 118.700 -0.266 0.000 2.216 233 N HA 0.023 4.760 4.740 -0.006 0.000 0.183 233 N C 0.071 175.191 175.510 -0.649 0.000 1.017 233 N CA 1.022 53.636 53.050 -0.726 0.000 0.861 233 N CB -0.259 37.455 38.487 -1.288 0.000 0.986 233 N HN 0.611 nan 8.380 nan 0.000 0.428 234 H N -0.616 118.379 119.070 -0.125 0.000 2.525 234 H HA 0.386 4.944 4.556 0.005 0.000 0.340 234 H C 0.222 175.629 175.328 0.131 0.000 1.168 234 H CA -0.763 55.301 56.048 0.027 0.000 1.247 234 H CB 1.400 31.201 29.762 0.065 0.000 1.568 234 H HN -0.116 nan 8.280 nan 0.000 0.536 235 L N 1.764 123.182 121.223 0.325 0.000 2.464 235 L HA 0.132 4.469 4.340 -0.006 0.000 0.264 235 L C -0.617 176.469 176.870 0.360 0.000 1.199 235 L CA -0.273 54.784 54.840 0.361 0.000 0.818 235 L CB 0.340 42.700 42.059 0.503 0.000 1.102 235 L HN 0.282 nan 8.230 nan 0.000 0.473 236 L N 1.745 123.138 121.223 0.283 0.000 2.431 236 L HA 0.480 4.816 4.340 -0.006 0.000 0.266 236 L C -0.875 175.949 176.870 -0.078 0.000 0.978 236 L CA -0.125 54.830 54.840 0.190 0.000 0.822 236 L CB 2.023 44.189 42.059 0.179 0.000 1.310 236 L HN 0.706 nan 8.230 nan 0.000 0.409 237 E N 3.108 123.206 120.200 -0.170 0.000 2.392 237 E HA 0.511 4.857 4.350 -0.006 0.000 0.269 237 E C 0.069 176.637 176.600 -0.054 0.000 0.924 237 E CA -0.720 55.457 56.400 -0.371 0.000 0.784 237 E CB 1.487 30.635 29.700 -0.921 0.000 1.292 237 E HN 0.481 nan 8.360 nan 0.000 0.447 238 I N 0.541 121.099 120.570 -0.020 0.000 2.233 238 I HA 0.131 4.297 4.170 -0.006 0.000 0.243 238 I C 1.357 177.600 176.117 0.209 0.000 1.093 238 I CA 1.227 62.605 61.300 0.131 0.000 1.380 238 I CB -0.302 37.787 38.000 0.148 0.000 1.067 238 I HN 0.930 nan 8.210 nan 0.000 0.413 239 G N 0.768 109.667 108.800 0.164 0.000 2.159 239 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.170 239 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.170 239 G C 0.181 175.116 174.900 0.058 0.000 1.007 239 G CA -0.622 44.593 45.100 0.191 0.000 0.672 239 G HN 0.142 nan 8.290 nan 0.000 0.507 240 L N 0.540 121.783 121.223 0.033 0.000 2.485 240 L HA 0.230 4.566 4.340 -0.006 0.000 0.275 240 L C 1.775 178.484 176.870 -0.268 0.000 1.207 240 L CA 0.080 54.868 54.840 -0.087 0.000 0.855 240 L CB 0.448 42.519 42.059 0.021 0.000 1.114 240 L HN 0.265 nan 8.230 nan 0.000 0.485 241 E N 1.852 121.781 120.200 -0.452 0.000 2.204 241 E HA -0.058 4.289 4.350 -0.006 0.000 0.194 241 E C 1.265 177.700 176.600 -0.274 0.000 0.989 241 E CA 0.829 56.953 56.400 -0.460 0.000 0.824 241 E CB 0.054 29.378 29.700 -0.626 0.000 0.756 241 E HN 1.032 nan 8.360 nan 0.000 0.477 242 G N 0.193 108.776 108.800 -0.362 0.000 2.183 242 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.168 242 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.168 242 G C -0.077 174.747 174.900 -0.127 0.000 1.008 242 G CA -0.657 44.273 45.100 -0.282 0.000 0.677 242 G HN 0.150 nan 8.290 nan 0.000 0.498 243 F N 0.895 120.985 119.950 0.233 0.000 2.578 243 F HA 0.478 5.002 4.527 -0.005 0.000 0.376 243 F C 1.234 177.167 175.800 0.222 0.000 1.085 243 F CA -0.611 57.589 58.000 0.333 0.000 1.260 243 F CB 0.314 39.459 39.000 0.241 0.000 1.095 243 F HN 0.105 nan 8.300 nan 0.000 0.573 244 Y N 1.333 121.973 120.300 0.567 0.000 2.299 244 Y HA 0.383 4.929 4.550 -0.005 0.000 0.335 244 Y C 1.136 177.237 175.900 0.334 0.000 1.287 244 Y CA -0.191 58.139 58.100 0.383 0.000 1.424 244 Y CB 0.427 39.063 38.460 0.295 0.000 1.326 244 Y HN 0.681 nan 8.280 nan 0.000 0.567 245 G N 0.425 109.483 108.800 0.430 0.000 2.516 245 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.276 245 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.276 245 G C 0.660 175.700 174.900 0.235 0.000 1.390 245 G CA -0.202 45.066 45.100 0.280 0.000 1.050 245 G HN 0.753 nan 8.290 nan 0.000 0.519 246 N N -0.399 118.391 118.700 0.150 0.000 2.069 246 N HA -0.132 4.604 4.740 -0.006 0.000 0.191 246 N C 1.581 177.148 175.510 0.095 0.000 1.031 246 N CA 1.964 55.076 53.050 0.103 0.000 0.852 246 N CB -0.088 38.438 38.487 0.065 0.000 1.018 246 N HN 0.377 nan 8.380 nan 0.000 0.423 247 D N -0.613 119.843 120.400 0.092 0.000 2.219 247 D HA -0.062 4.574 4.640 -0.006 0.000 0.205 247 D C 0.829 177.165 176.300 0.060 0.000 0.970 247 D CA 0.967 55.006 54.000 0.064 0.000 0.851 247 D CB -0.001 40.832 40.800 0.055 0.000 0.943 247 D HN 0.483 nan 8.370 nan 0.000 0.488 248 M N 0.015 119.664 119.600 0.081 0.000 2.589 248 M HA 0.191 4.667 4.480 -0.006 0.000 0.344 248 M C 1.283 177.686 176.300 0.172 0.000 1.168 248 M CA -0.147 55.174 55.300 0.035 0.000 0.956 248 M CB 0.797 33.224 32.600 -0.290 0.000 1.370 248 M HN -0.047 nan 8.290 nan 0.000 0.518 249 R N 0.578 121.195 120.500 0.195 0.000 2.193 249 R HA -0.163 4.174 4.340 -0.006 0.000 0.229 249 R C 1.614 178.046 176.300 0.219 0.000 1.110 249 R CA 1.405 57.654 56.100 0.248 0.000 0.988 249 R CB -0.477 29.910 30.300 0.145 0.000 0.871 249 R HN 0.443 nan 8.270 nan 0.000 0.458 250 Q N 0.514 120.374 119.800 0.101 0.000 2.181 250 Q HA -0.185 4.152 4.340 -0.006 0.000 0.205 250 Q C 1.018 177.044 176.000 0.045 0.000 0.980 250 Q CA 1.653 57.452 55.803 -0.007 0.000 0.862 250 Q CB -0.146 28.494 28.738 -0.164 0.000 0.905 250 Q HN 0.584 nan 8.270 nan 0.000 0.429 251 Y N 0.382 120.832 120.300 0.249 0.000 2.439 251 Y HA -0.035 4.512 4.550 -0.005 0.000 0.292 251 Y C 0.593 176.972 175.900 0.798 0.000 1.130 251 Y CA -0.068 58.278 58.100 0.410 0.000 1.254 251 Y CB 0.139 38.740 38.460 0.236 0.000 1.000 251 Y HN 0.109 nan 8.280 nan 0.000 0.554 252 N N 1.719 120.936 118.700 0.862 0.000 2.482 252 N HA 0.081 4.818 4.740 -0.006 0.000 0.260 252 N C -2.702 173.163 175.510 0.591 0.000 1.236 252 N CA -1.836 51.739 53.050 0.875 0.000 0.938 252 N CB -0.128 38.783 38.487 0.707 0.000 1.128 252 N HN -0.086 nan 8.380 nan 0.000 0.448 253 P HA 0.021 nan 4.420 nan 0.000 0.263 253 P C -0.203 177.160 177.300 0.104 0.000 1.195 253 P CA 0.182 63.268 63.100 -0.024 0.000 0.762 253 P CB 0.234 31.777 31.700 -0.261 0.000 0.799 254 N N 1.749 120.470 118.700 0.034 0.000 2.708 254 N HA -0.205 4.532 4.740 -0.006 0.000 0.251 254 N C -0.111 175.284 175.510 -0.192 0.000 1.123 254 N CA 1.449 54.478 53.050 -0.036 0.000 0.739 254 N CB -1.899 36.611 38.487 0.037 0.000 1.113 254 N HN 0.518 nan 8.380 nan 0.000 0.561 255 S N -3.122 112.556 115.700 -0.036 0.000 3.476 255 S HA -0.270 4.196 4.470 -0.006 0.000 0.309 255 S C 0.223 174.716 174.600 -0.178 0.000 1.222 255 S CA 1.031 59.193 58.200 -0.062 0.000 0.922 255 S CB -1.572 61.562 63.200 -0.110 0.000 1.023 255 S HN 0.496 nan 8.310 nan 0.000 0.591 256 Y N 1.191 121.408 120.300 -0.138 0.000 2.357 256 Y HA 0.497 5.044 4.550 -0.006 0.000 0.340 256 Y C 1.163 176.823 175.900 -0.399 0.000 1.260 256 Y CA -0.175 57.674 58.100 -0.419 0.000 1.425 256 Y CB 0.394 38.345 38.460 -0.848 0.000 1.326 256 Y HN 0.423 nan 8.280 nan 0.000 0.580 257 I N -1.819 118.573 120.570 -0.296 0.000 2.750 257 I HA 0.496 4.662 4.170 -0.006 0.000 0.308 257 I C -0.922 174.889 176.117 -0.509 0.000 1.016 257 I CA -0.777 60.413 61.300 -0.183 0.000 1.098 257 I CB 1.905 39.912 38.000 0.011 0.000 1.279 257 I HN 0.459 nan 8.210 nan 0.000 0.454 258 F N 1.150 121.070 119.950 -0.050 0.000 2.856 258 F HA 0.422 4.946 4.527 -0.006 0.000 0.338 258 F C 1.477 177.211 175.800 -0.110 0.000 1.100 258 F CA 0.334 58.261 58.000 -0.122 0.000 1.150 258 F CB 1.192 40.078 39.000 -0.190 0.000 1.101 258 F HN 0.862 nan 8.300 nan 0.000 0.548 259 G N 0.931 109.773 108.800 0.070 0.000 2.176 259 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.232 259 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.232 259 G C 0.367 175.237 174.900 -0.050 0.000 0.986 259 G CA 0.247 45.340 45.100 -0.012 0.000 0.643 259 G HN 0.480 nan 8.290 nan 0.000 0.522 260 T N -1.925 112.621 114.554 -0.012 0.000 2.936 260 T HA 0.684 5.031 4.350 -0.006 0.000 0.282 260 T C -0.431 174.380 174.700 0.185 0.000 1.003 260 T CA -0.248 61.856 62.100 0.007 0.000 1.005 260 T CB 2.396 71.194 68.868 -0.118 0.000 1.097 260 T HN 0.482 nan 8.240 nan 0.000 0.532 261 N N 0.312 119.139 118.700 0.213 0.000 2.629 261 N HA 0.170 4.907 4.740 -0.006 0.000 0.277 261 N C -0.190 175.431 175.510 0.185 0.000 1.188 261 N CA -0.762 52.422 53.050 0.224 0.000 0.835 261 N CB 1.053 39.655 38.487 0.192 0.000 1.420 261 N HN 0.661 nan 8.380 nan 0.000 0.542 262 F N 3.957 123.903 119.950 -0.007 0.000 2.147 262 F HA -0.124 4.400 4.527 -0.005 0.000 0.301 262 F C 1.483 177.273 175.800 -0.017 0.000 1.084 262 F CA 1.647 59.583 58.000 -0.107 0.000 1.268 262 F CB 0.198 38.938 39.000 -0.432 0.000 1.009 262 F HN 0.580 nan 8.300 nan 0.000 0.486 263 I N -0.536 120.119 120.570 0.142 0.000 2.141 263 I HA -0.267 3.899 4.170 -0.006 0.000 0.236 263 I C 2.685 178.794 176.117 -0.014 0.000 1.071 263 I CA 1.407 62.753 61.300 0.077 0.000 1.345 263 I CB -0.831 37.298 38.000 0.215 0.000 1.066 263 I HN 0.212 nan 8.210 nan 0.000 0.406 264 S N 0.580 116.307 115.700 0.045 0.000 2.402 264 S HA -0.141 4.326 4.470 -0.006 0.000 0.229 264 S C 1.598 176.191 174.600 -0.012 0.000 1.021 264 S CA 1.437 59.651 58.200 0.022 0.000 0.974 264 S CB -1.041 62.190 63.200 0.051 0.000 0.800 264 S HN 0.459 nan 8.310 nan 0.000 0.484 265 N N 2.165 120.864 118.700 -0.002 0.000 2.120 265 N HA -0.011 4.726 4.740 -0.006 0.000 0.188 265 N C 1.230 176.686 175.510 -0.090 0.000 1.024 265 N CA 1.185 54.227 53.050 -0.014 0.000 0.852 265 N CB -0.253 38.285 38.487 0.086 0.000 1.003 265 N HN 0.403 nan 8.380 nan 0.000 0.424 266 N N 0.978 119.570 118.700 -0.180 0.000 2.461 266 N HA -0.026 4.710 4.740 -0.006 0.000 0.188 266 N C 0.890 176.308 175.510 -0.153 0.000 1.134 266 N CA 0.450 53.361 53.050 -0.232 0.000 0.878 266 N CB 0.248 38.457 38.487 -0.463 0.000 0.972 266 N HN 0.442 nan 8.380 nan 0.000 0.456 267 Q N 0.051 119.787 119.800 -0.106 0.000 2.378 267 Q HA 0.085 4.421 4.340 -0.006 0.000 0.205 267 Q C 0.167 176.133 176.000 -0.057 0.000 0.954 267 Q CA 0.104 55.867 55.803 -0.067 0.000 0.901 267 Q CB 0.516 29.229 28.738 -0.042 0.000 0.981 267 Q HN 0.041 nan 8.270 nan 0.000 0.483 268 V N 2.174 122.049 119.914 -0.066 0.000 2.617 268 V HA -0.168 3.949 4.120 -0.006 0.000 0.304 268 V C 1.434 177.497 176.094 -0.052 0.000 1.040 268 V CA 0.682 62.945 62.300 -0.062 0.000 1.149 268 V CB 0.910 32.685 31.823 -0.080 0.000 0.914 268 V HN 0.390 nan 8.190 nan 0.000 0.487 269 Q N 3.998 123.774 119.800 -0.041 0.000 2.124 269 Q HA -0.146 4.191 4.340 -0.006 0.000 0.202 269 Q C 2.026 178.014 176.000 -0.020 0.000 0.977 269 Q CA 1.832 57.618 55.803 -0.028 0.000 0.850 269 Q CB -0.243 28.481 28.738 -0.024 0.000 0.901 269 Q HN 1.039 nan 8.270 nan 0.000 0.429 270 G N 0.249 109.033 108.800 -0.027 0.000 2.625 270 G HA2 -0.027 3.929 3.960 -0.006 0.000 0.214 270 G HA3 -0.027 3.929 3.960 -0.006 0.000 0.214 270 G C 0.529 175.427 174.900 -0.002 0.000 1.132 270 G CA -0.062 45.030 45.100 -0.013 0.000 0.782 270 G HN 0.201 nan 8.290 nan 0.000 0.538 271 I N 1.738 122.294 120.570 -0.024 0.000 2.325 271 I HA 0.213 4.380 4.170 -0.006 0.000 0.291 271 I C 0.047 176.155 176.117 -0.014 0.000 1.019 271 I CA -0.840 60.435 61.300 -0.041 0.000 1.302 271 I CB 1.349 39.299 38.000 -0.083 0.000 1.401 271 I HN 0.008 nan 8.210 nan 0.000 0.485 272 D N 5.961 126.379 120.400 0.029 0.000 2.301 272 D HA 0.058 4.695 4.640 -0.006 0.000 0.206 272 D C 0.177 176.613 176.300 0.227 0.000 0.979 272 D CA 1.167 55.255 54.000 0.147 0.000 0.874 272 D CB 0.574 41.545 40.800 0.284 0.000 0.968 272 D HN 0.508 nan 8.370 nan 0.000 0.510 273 F N -0.482 119.489 119.950 0.035 0.000 2.686 273 F HA 0.459 4.981 4.527 -0.009 0.000 0.311 273 F C -0.589 175.231 175.800 0.035 0.000 1.128 273 F CA -1.264 56.737 58.000 0.001 0.000 0.946 273 F CB 1.123 40.129 39.000 0.010 0.000 1.336 273 F HN -0.308 nan 8.300 nan 0.000 0.457 274 T N -0.741 113.928 114.554 0.192 0.000 2.945 274 T HA 0.788 5.134 4.350 -0.006 0.000 0.286 274 T C -0.431 174.447 174.700 0.297 0.000 1.025 274 T CA -0.065 62.091 62.100 0.094 0.000 1.039 274 T CB 1.586 70.485 68.868 0.051 0.000 1.068 274 T HN 1.149 nan 8.240 nan 0.000 0.497 275 T N -0.440 114.269 114.554 0.258 0.000 2.916 275 T HA 0.739 5.085 4.350 -0.006 0.000 0.292 275 T C -0.225 174.610 174.700 0.225 0.000 1.055 275 T CA -1.069 61.212 62.100 0.302 0.000 1.009 275 T CB 1.161 70.233 68.868 0.339 0.000 1.118 275 T HN 1.078 nan 8.240 nan 0.000 0.497 276 I N -1.275 119.387 120.570 0.154 0.000 2.785 276 I HA 0.651 4.817 4.170 -0.006 0.000 0.302 276 I C -0.769 175.607 176.117 0.433 0.000 1.069 276 I CA -1.326 60.017 61.300 0.073 0.000 1.045 276 I CB 2.220 39.975 38.000 -0.408 0.000 1.236 276 I HN 0.737 nan 8.210 nan 0.000 0.429 277 H N 4.877 124.104 119.070 0.263 0.000 2.595 277 H HA 0.770 5.322 4.556 -0.006 0.000 0.346 277 H C -0.728 174.798 175.328 0.329 0.000 1.181 277 H CA -1.178 55.029 56.048 0.265 0.000 1.242 277 H CB 2.268 32.237 29.762 0.345 0.000 1.652 277 H HN 0.632 nan 8.280 nan 0.000 0.548 278 M N 0.764 120.315 119.600 -0.083 0.000 2.284 278 M HA 0.332 4.809 4.480 -0.006 0.000 0.281 278 M C -2.375 173.339 176.300 -0.978 0.000 1.083 278 M CA -0.857 54.239 55.300 -0.340 0.000 0.965 278 M CB 2.118 34.839 32.600 0.202 0.000 1.717 278 M HN 0.462 nan 8.290 nan 0.000 0.479 279 Y N 2.156 121.720 120.300 -1.227 0.000 2.544 279 Y HA 0.392 4.939 4.550 -0.006 0.000 0.347 279 Y C -2.327 173.131 175.900 -0.737 0.000 1.089 279 Y CA -1.450 56.105 58.100 -0.909 0.000 1.230 279 Y CB 1.013 38.805 38.460 -1.114 0.000 1.101 279 Y HN 0.532 nan 8.280 nan 0.000 0.641 280 P HA -0.176 nan 4.420 nan 0.000 0.215 280 P C 1.215 178.451 177.300 -0.105 0.000 1.153 280 P CA 1.647 64.668 63.100 -0.132 0.000 0.853 280 P CB 0.497 32.292 31.700 0.158 0.000 0.788 281 N N -0.647 118.022 118.700 -0.051 0.000 2.188 281 N HA -0.146 4.590 4.740 -0.006 0.000 0.184 281 N C 1.841 177.338 175.510 -0.020 0.000 1.018 281 N CA 1.117 54.151 53.050 -0.027 0.000 0.858 281 N CB -0.356 38.121 38.487 -0.017 0.000 0.989 281 N HN 0.359 nan 8.380 nan 0.000 0.426 282 Q N -0.774 119.008 119.800 -0.030 0.000 2.123 282 Q HA -0.089 4.248 4.340 -0.006 0.000 0.199 282 Q C 1.483 177.561 176.000 0.130 0.000 0.966 282 Q CA 0.937 56.740 55.803 -0.000 0.000 0.845 282 Q CB 0.024 28.712 28.738 -0.082 0.000 0.907 282 Q HN 0.454 nan 8.270 nan 0.000 0.439 283 W N -0.193 121.041 121.300 -0.110 0.000 2.737 283 W HA 0.186 4.842 4.660 -0.007 0.000 0.262 283 W C 0.501 176.890 176.519 -0.216 0.000 1.282 283 W CA 0.330 57.566 57.345 -0.182 0.000 1.386 283 W CB 0.232 29.507 29.460 -0.309 0.000 1.099 283 W HN -0.011 nan 8.180 nan 0.000 0.621 284 L N 1.962 123.183 121.223 -0.003 0.000 2.783 284 L HA 0.266 4.603 4.340 -0.006 0.000 0.265 284 L C -2.265 174.592 176.870 -0.022 0.000 1.398 284 L CA -1.407 53.398 54.840 -0.059 0.000 0.802 284 L CB 0.595 42.562 42.059 -0.154 0.000 1.126 284 L HN -0.457 nan 8.230 nan 0.000 0.529 285 P HA 0.167 nan 4.420 nan 0.000 0.276 285 P C 0.909 178.208 177.300 -0.002 0.000 1.230 285 P CA 0.803 63.901 63.100 -0.003 0.000 0.776 285 P CB 1.739 33.438 31.700 -0.002 0.000 0.888 286 G N 2.041 110.840 108.800 -0.002 0.000 2.241 286 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.244 286 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.244 286 G C 0.029 174.932 174.900 0.005 0.000 0.998 286 G CA -0.208 44.892 45.100 0.001 0.000 0.621 286 G HN 0.467 nan 8.290 nan 0.000 0.519 287 L N 1.274 122.500 121.223 0.006 0.000 2.418 287 L HA 0.539 4.875 4.340 -0.006 0.000 0.265 287 L C 1.367 178.250 176.870 0.022 0.000 1.143 287 L CA -0.119 54.730 54.840 0.015 0.000 0.809 287 L CB 1.119 43.188 42.059 0.017 0.000 1.124 287 L HN 0.225 nan 8.230 nan 0.000 0.456 288 T N -0.010 114.562 114.554 0.031 0.000 2.813 288 T HA -0.039 4.307 4.350 -0.006 0.000 0.297 288 T C 0.803 175.532 174.700 0.048 0.000 1.036 288 T CA -0.120 62.000 62.100 0.034 0.000 1.044 288 T CB 1.232 70.120 68.868 0.035 0.000 0.993 288 T HN 0.660 nan 8.240 nan 0.000 0.535 289 Q N 1.177 121.005 119.800 0.047 0.000 2.135 289 Q HA -0.111 4.225 4.340 -0.006 0.000 0.204 289 Q C 2.088 178.138 176.000 0.083 0.000 0.981 289 Q CA 2.465 58.304 55.803 0.059 0.000 0.856 289 Q CB -0.292 28.475 28.738 0.049 0.000 0.902 289 Q HN 0.861 nan 8.270 nan 0.000 0.425 290 E N -1.167 119.078 120.200 0.075 0.000 2.051 290 E HA -0.201 4.145 4.350 -0.006 0.000 0.192 290 E C 1.713 178.378 176.600 0.108 0.000 0.991 290 E CA 1.084 57.535 56.400 0.085 0.000 0.799 290 E CB -0.235 29.504 29.700 0.066 0.000 0.748 290 E HN 0.457 nan 8.360 nan 0.000 0.449 291 A N 0.578 123.459 122.820 0.102 0.000 1.930 291 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 291 A C 2.033 179.730 177.584 0.189 0.000 1.175 291 A CA 1.444 53.557 52.037 0.127 0.000 0.627 291 A CB -0.424 18.633 19.000 0.094 0.000 0.815 291 A HN 0.311 nan 8.150 nan 0.000 0.443 292 Q N -0.461 119.439 119.800 0.167 0.000 2.119 292 Q HA -0.163 4.173 4.340 -0.006 0.000 0.201 292 Q C 1.374 177.565 176.000 0.319 0.000 0.972 292 Q CA 1.422 57.356 55.803 0.219 0.000 0.847 292 Q CB -0.160 28.655 28.738 0.128 0.000 0.903 292 Q HN 0.575 nan 8.270 nan 0.000 0.433 293 D N 0.503 121.046 120.400 0.237 0.000 2.117 293 D HA -0.137 4.499 4.640 -0.006 0.000 0.198 293 D C 1.639 178.076 176.300 0.229 0.000 0.982 293 D CA 1.079 55.219 54.000 0.233 0.000 0.828 293 D CB -0.040 40.862 40.800 0.170 0.000 0.967 293 D HN 0.121 nan 8.370 nan 0.000 0.464 294 K N -0.365 120.164 120.400 0.214 0.000 2.057 294 K HA -0.161 4.155 4.320 -0.006 0.000 0.206 294 K C 2.135 178.881 176.600 0.242 0.000 1.050 294 K CA 0.981 57.383 56.287 0.191 0.000 0.935 294 K CB -0.243 32.354 32.500 0.161 0.000 0.715 294 K HN 0.155 nan 8.250 nan 0.000 0.439 295 W N 1.086 122.480 121.300 0.157 0.000 2.338 295 W HA -0.226 4.431 4.660 -0.006 0.000 0.304 295 W C 1.849 178.535 176.519 0.278 0.000 1.212 295 W CA 2.352 59.822 57.345 0.207 0.000 1.264 295 W CB -0.369 29.192 29.460 0.167 0.000 1.142 295 W HN 0.181 nan 8.180 nan 0.000 0.512 296 A N -0.298 122.708 122.820 0.311 0.000 1.898 296 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 296 A C 2.050 179.654 177.584 0.033 0.000 1.181 296 A CA 2.096 54.204 52.037 0.118 0.000 0.620 296 A CB -1.242 17.982 19.000 0.373 0.000 0.819 296 A HN 0.273 nan 8.150 nan 0.000 0.442 297 S N -0.440 115.309 115.700 0.082 0.000 2.383 297 S HA -0.171 4.295 4.470 -0.006 0.000 0.227 297 S C 2.130 176.752 174.600 0.038 0.000 1.026 297 S CA 1.428 59.661 58.200 0.055 0.000 0.981 297 S CB -0.291 62.950 63.200 0.070 0.000 0.818 297 S HN 0.670 nan 8.310 nan 0.000 0.472 298 Q N -0.427 119.404 119.800 0.051 0.000 2.119 298 Q HA -0.120 4.216 4.340 -0.006 0.000 0.201 298 Q C 1.938 177.979 176.000 0.067 0.000 0.972 298 Q CA 1.011 56.871 55.803 0.096 0.000 0.847 298 Q CB -0.193 28.659 28.738 0.189 0.000 0.903 298 Q HN 0.712 nan 8.270 nan 0.000 0.433 299 W N 1.219 122.326 121.300 -0.322 0.000 2.355 299 W HA -0.188 4.469 4.660 -0.005 0.000 0.309 299 W C 1.563 178.045 176.519 -0.062 0.000 1.206 299 W CA 1.099 58.246 57.345 -0.330 0.000 1.284 299 W CB -0.081 28.837 29.460 -0.903 0.000 1.145 299 W HN 0.098 nan 8.180 nan 0.000 0.502 300 I N 0.641 121.209 120.570 -0.003 0.000 2.252 300 I HA -0.334 3.833 4.170 -0.006 0.000 0.245 300 I C 2.547 178.606 176.117 -0.098 0.000 1.102 300 I CA 1.571 62.822 61.300 -0.082 0.000 1.385 300 I CB -0.754 37.221 38.000 -0.042 0.000 1.064 300 I HN 0.015 nan 8.210 nan 0.000 0.414 301 Q N 0.727 120.480 119.800 -0.078 0.000 2.119 301 Q HA -0.155 4.181 4.340 -0.006 0.000 0.201 301 Q C 2.145 178.048 176.000 -0.161 0.000 0.972 301 Q CA 1.644 57.395 55.803 -0.086 0.000 0.847 301 Q CB -0.470 28.241 28.738 -0.045 0.000 0.903 301 Q HN 0.365 nan 8.270 nan 0.000 0.433 302 V N -0.207 119.540 119.914 -0.278 0.000 2.427 302 V HA -0.238 3.878 4.120 -0.006 0.000 0.248 302 V C 1.419 177.256 176.094 -0.429 0.000 1.051 302 V CA 2.198 64.209 62.300 -0.483 0.000 1.048 302 V CB -0.315 30.915 31.823 -0.990 0.000 0.666 302 V HN 0.541 nan 8.190 nan 0.000 0.456 303 H N -0.642 118.193 119.070 -0.391 0.000 2.428 303 H HA 0.038 4.591 4.556 -0.006 0.000 0.296 303 H C 2.151 177.364 175.328 -0.191 0.000 1.062 303 H CA 1.865 57.636 56.048 -0.463 0.000 1.350 303 H CB -0.032 29.244 29.762 -0.810 0.000 1.403 303 H HN 0.393 nan 8.280 nan 0.000 0.533 304 I N 0.607 121.147 120.570 -0.051 0.000 2.163 304 I HA -0.296 3.870 4.170 -0.006 0.000 0.243 304 I C 1.704 177.810 176.117 -0.018 0.000 1.085 304 I CA 1.352 62.638 61.300 -0.023 0.000 1.347 304 I CB -0.096 37.880 38.000 -0.040 0.000 1.044 304 I HN 0.308 nan 8.210 nan 0.000 0.408 305 D N 0.744 121.110 120.400 -0.057 0.000 2.097 305 D HA -0.191 4.445 4.640 -0.006 0.000 0.195 305 D C 1.830 178.131 176.300 0.002 0.000 0.989 305 D CA 1.330 55.302 54.000 -0.047 0.000 0.827 305 D CB -0.434 40.310 40.800 -0.094 0.000 0.966 305 D HN 0.346 nan 8.370 nan 0.000 0.456 306 D N -0.125 120.301 120.400 0.043 0.000 2.144 306 D HA -0.073 4.563 4.640 -0.006 0.000 0.200 306 D C 1.962 178.383 176.300 0.201 0.000 0.978 306 D CA 0.591 54.692 54.000 0.168 0.000 0.833 306 D CB 0.028 41.038 40.800 0.350 0.000 0.961 306 D HN 0.011 nan 8.370 nan 0.000 0.470 307 S N 0.209 116.045 115.700 0.226 0.000 2.383 307 S HA -0.137 4.330 4.470 -0.006 0.000 0.227 307 S C 1.806 176.431 174.600 0.042 0.000 1.026 307 S CA 0.966 59.259 58.200 0.155 0.000 0.981 307 S CB 0.106 63.414 63.200 0.180 0.000 0.818 307 S HN 0.130 nan 8.310 nan 0.000 0.472 308 K N 0.344 120.756 120.400 0.020 0.000 2.057 308 K HA -0.026 4.291 4.320 -0.006 0.000 0.207 308 K C 2.122 178.718 176.600 -0.007 0.000 1.049 308 K CA 1.463 57.741 56.287 -0.015 0.000 0.931 308 K CB -0.184 32.304 32.500 -0.019 0.000 0.714 308 K HN 0.388 nan 8.250 nan 0.000 0.440 309 M N 0.453 120.060 119.600 0.011 0.000 2.296 309 M HA -0.116 4.361 4.480 -0.006 0.000 0.265 309 M C 1.830 178.133 176.300 0.005 0.000 1.064 309 M CA 1.176 56.482 55.300 0.010 0.000 1.109 309 M CB -0.031 32.581 32.600 0.020 0.000 1.396 309 M HN 0.158 nan 8.290 nan 0.000 0.430 310 L N 0.061 121.287 121.223 0.006 0.000 2.478 310 L HA -0.052 4.285 4.340 -0.006 0.000 0.223 310 L C 0.605 177.459 176.870 -0.026 0.000 1.140 310 L CA 0.414 55.243 54.840 -0.018 0.000 0.842 310 L CB -0.267 41.766 42.059 -0.044 0.000 0.953 310 L HN 0.298 nan 8.230 nan 0.000 0.452 311 K N 0.389 120.772 120.400 -0.028 0.000 3.117 311 K HA -0.175 4.141 4.320 -0.006 0.000 0.269 311 K C -0.441 176.123 176.600 -0.059 0.000 1.098 311 K CA 0.753 57.015 56.287 -0.042 0.000 0.785 311 K CB -1.531 30.954 32.500 -0.026 0.000 1.242 311 K HN 0.351 nan 8.250 nan 0.000 0.491 312 K N -0.177 120.183 120.400 -0.068 0.000 2.426 312 K HA 0.422 4.739 4.320 -0.006 0.000 0.251 312 K C -2.789 173.740 176.600 -0.119 0.000 0.941 312 K CA -2.366 53.875 56.287 -0.077 0.000 0.808 312 K CB 2.299 34.781 32.500 -0.030 0.000 1.265 312 K HN -0.262 nan 8.250 nan 0.000 0.432 313 P HA 0.054 nan 4.420 nan 0.000 0.272 313 P C -1.186 176.083 177.300 -0.051 0.000 1.223 313 P CA -0.534 62.376 63.100 -0.317 0.000 0.784 313 P CB 0.469 31.634 31.700 -0.892 0.000 0.923 314 L N 3.319 124.551 121.223 0.014 0.000 2.313 314 L HA 0.608 4.945 4.340 -0.006 0.000 0.283 314 L C -1.386 175.615 176.870 0.219 0.000 1.013 314 L CA -0.720 54.217 54.840 0.162 0.000 0.816 314 L CB 1.130 43.261 42.059 0.121 0.000 1.236 314 L HN 0.137 nan 8.230 nan 0.000 0.419 315 L N 6.252 127.676 121.223 0.336 0.000 2.333 315 L HA 0.571 4.908 4.340 -0.006 0.000 0.280 315 L C -0.774 176.257 176.870 0.268 0.000 1.004 315 L CA -0.201 54.843 54.840 0.340 0.000 0.820 315 L CB 1.372 43.711 42.059 0.467 0.000 1.247 315 L HN 0.574 nan 8.230 nan 0.000 0.416 316 I N 6.234 126.932 120.570 0.214 0.000 2.311 316 I HA 0.177 4.343 4.170 -0.006 0.000 0.297 316 I C 1.197 177.465 176.117 0.252 0.000 1.131 316 I CA 0.043 61.463 61.300 0.199 0.000 1.289 316 I CB 0.943 39.017 38.000 0.124 0.000 1.446 316 I HN 0.887 nan 8.210 nan 0.000 0.524 317 A N 5.585 128.537 122.820 0.221 0.000 2.123 317 A HA 0.123 4.439 4.320 -0.006 0.000 0.214 317 A C 0.726 178.288 177.584 -0.038 0.000 1.152 317 A CA 0.735 52.856 52.037 0.140 0.000 0.728 317 A CB 0.091 19.226 19.000 0.224 0.000 0.814 317 A HN 0.710 nan 8.150 nan 0.000 0.464 318 E N -1.068 119.060 120.200 -0.121 0.000 2.291 318 E HA 0.527 4.873 4.350 -0.006 0.000 0.276 318 E C -1.581 174.960 176.600 -0.099 0.000 0.896 318 E CA -0.534 55.770 56.400 -0.160 0.000 0.774 318 E CB 1.893 31.382 29.700 -0.351 0.000 1.227 318 E HN 0.397 nan 8.360 nan 0.000 0.413 319 F N -0.041 119.800 119.950 -0.181 0.000 2.693 319 F HA 0.887 5.410 4.527 -0.007 0.000 0.309 319 F C -0.410 175.425 175.800 0.059 0.000 1.129 319 F CA -0.607 57.249 58.000 -0.240 0.000 0.948 319 F CB 1.594 40.498 39.000 -0.161 0.000 1.315 319 F HN 0.535 nan 8.300 nan 0.000 0.447 320 G N 1.435 110.457 108.800 0.370 0.000 2.441 320 G HA2 0.505 4.461 3.960 -0.006 0.000 0.294 320 G HA3 0.505 4.461 3.960 -0.006 0.000 0.294 320 G C -2.626 172.754 174.900 0.801 0.000 1.393 320 G CA -1.153 44.333 45.100 0.642 0.000 0.796 320 G HN 0.766 nan 8.290 nan 0.000 0.494 321 K N 0.079 120.935 120.400 0.760 0.000 2.541 321 K HA 0.691 5.007 4.320 -0.006 0.000 0.250 321 K C -0.407 176.215 176.600 0.037 0.000 0.950 321 K CA -0.419 56.072 56.287 0.340 0.000 0.805 321 K CB 1.820 34.508 32.500 0.314 0.000 1.166 321 K HN 0.693 nan 8.250 nan 0.000 0.430 322 S N 1.820 117.284 115.700 -0.393 0.000 2.562 322 S HA 0.142 4.609 4.470 -0.006 0.000 0.275 322 S C 1.032 175.206 174.600 -0.709 0.000 1.281 322 S CA 0.050 57.793 58.200 -0.763 0.000 1.045 322 S CB 0.667 63.287 63.200 -0.966 0.000 0.962 322 S HN 0.737 nan 8.310 nan 0.000 0.503 323 T N 2.188 116.209 114.554 -0.887 0.000 3.007 323 T HA 0.051 4.397 4.350 -0.006 0.000 0.270 323 T C 1.163 175.479 174.700 -0.640 0.000 1.107 323 T CA 0.764 62.102 62.100 -1.270 0.000 1.118 323 T CB -0.234 68.169 68.868 -0.775 0.000 0.889 323 T HN 0.684 nan 8.240 nan 0.000 0.506 324 K N 1.941 122.090 120.400 -0.419 0.000 2.459 324 K HA 0.046 4.363 4.320 -0.006 0.000 0.193 324 K C 0.681 177.184 176.600 -0.161 0.000 1.030 324 K CA 0.424 56.570 56.287 -0.235 0.000 1.026 324 K CB -0.114 32.268 32.500 -0.197 0.000 0.809 324 K HN 0.593 nan 8.250 nan 0.000 0.504 325 T N 1.695 116.150 114.554 -0.165 0.000 2.817 325 T HA 0.136 4.482 4.350 -0.006 0.000 0.295 325 T C -2.624 172.080 174.700 0.007 0.000 0.958 325 T CA -1.880 60.184 62.100 -0.059 0.000 1.157 325 T CB 0.513 69.368 68.868 -0.022 0.000 0.898 325 T HN -0.161 nan 8.240 nan 0.000 0.536 326 P HA 0.212 nan 4.420 nan 0.000 0.258 326 P C 0.966 178.285 177.300 0.033 0.000 1.172 326 P CA 1.073 64.179 63.100 0.011 0.000 0.762 326 P CB -0.128 31.572 31.700 -0.000 0.000 0.764 327 G N 2.569 111.395 108.800 0.043 0.000 2.385 327 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.294 327 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.294 327 G C -0.683 174.260 174.900 0.073 0.000 1.070 327 G CA -0.390 44.734 45.100 0.041 0.000 1.172 327 G HN 0.586 nan 8.290 nan 0.000 0.516 328 Y N 1.460 121.735 120.300 -0.041 0.000 2.409 328 Y HA 0.740 5.287 4.550 -0.006 0.000 0.339 328 Y C 0.577 176.451 175.900 -0.043 0.000 1.033 328 Y CA 0.080 58.151 58.100 -0.048 0.000 1.094 328 Y CB 1.849 40.270 38.460 -0.065 0.000 1.210 328 Y HN 0.416 nan 8.280 nan 0.000 0.456 329 T N 2.810 116.899 114.554 -0.774 0.000 2.838 329 T HA 0.177 4.523 4.350 -0.006 0.000 0.292 329 T C 0.310 174.312 174.700 -1.162 0.000 1.113 329 T CA -0.599 61.039 62.100 -0.770 0.000 1.008 329 T CB 1.185 69.862 68.868 -0.319 0.000 1.259 329 T HN 0.528 nan 8.240 nan 0.000 0.520 330 V N 0.873 120.425 119.914 -0.603 0.000 2.626 330 V HA -0.058 4.059 4.120 -0.006 0.000 0.252 330 V C 2.623 178.523 176.094 -0.324 0.000 1.067 330 V CA 2.485 64.546 62.300 -0.398 0.000 1.081 330 V CB -1.128 30.592 31.823 -0.172 0.000 0.686 330 V HN 1.032 nan 8.190 nan 0.000 0.468 331 A N -0.419 122.237 122.820 -0.273 0.000 1.972 331 A HA -0.196 4.121 4.320 -0.006 0.000 0.219 331 A C 2.243 179.729 177.584 -0.163 0.000 1.169 331 A CA 1.716 53.645 52.037 -0.180 0.000 0.635 331 A CB -0.434 18.487 19.000 -0.132 0.000 0.810 331 A HN 0.513 nan 8.150 nan 0.000 0.446 332 K N -0.476 119.778 120.400 -0.243 0.000 2.057 332 K HA -0.164 4.153 4.320 -0.006 0.000 0.207 332 K C 2.247 178.831 176.600 -0.027 0.000 1.049 332 K CA 1.532 57.735 56.287 -0.139 0.000 0.931 332 K CB -0.314 32.069 32.500 -0.195 0.000 0.714 332 K HN 0.604 nan 8.250 nan 0.000 0.440 333 R N 1.253 121.696 120.500 -0.095 0.000 2.066 333 R HA -0.132 4.204 4.340 -0.006 0.000 0.232 333 R C 1.501 177.747 176.300 -0.089 0.000 1.131 333 R CA 1.794 57.901 56.100 0.012 0.000 0.955 333 R CB -0.046 30.229 30.300 -0.041 0.000 0.851 333 R HN 0.059 nan 8.270 nan 0.000 0.432 334 D N 0.440 120.731 120.400 -0.182 0.000 2.117 334 D HA -0.137 4.499 4.640 -0.006 0.000 0.197 334 D C 1.507 177.817 176.300 0.016 0.000 0.987 334 D CA 1.063 54.971 54.000 -0.153 0.000 0.829 334 D CB -0.409 40.307 40.800 -0.140 0.000 0.961 334 D HN 0.264 nan 8.370 nan 0.000 0.460 335 N N -0.138 118.587 118.700 0.042 0.000 2.188 335 N HA -0.160 4.576 4.740 -0.006 0.000 0.184 335 N C 1.695 177.302 175.510 0.162 0.000 1.018 335 N CA 0.465 53.565 53.050 0.082 0.000 0.858 335 N CB -0.501 38.023 38.487 0.061 0.000 0.989 335 N HN 0.287 nan 8.380 nan 0.000 0.426 336 Y N 0.560 120.924 120.300 0.107 0.000 2.163 336 Y HA -0.117 4.430 4.550 -0.006 0.000 0.288 336 Y C 1.831 177.845 175.900 0.190 0.000 1.136 336 Y CA 1.243 59.442 58.100 0.166 0.000 1.147 336 Y CB -0.493 38.115 38.460 0.247 0.000 0.987 336 Y HN -0.135 nan 8.280 nan 0.000 0.509 337 F N 1.009 120.910 119.950 -0.082 0.000 2.126 337 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 337 F C 2.401 177.921 175.800 -0.466 0.000 1.096 337 F CA 1.755 59.539 58.000 -0.359 0.000 1.255 337 F CB -0.965 37.888 39.000 -0.245 0.000 0.997 337 F HN 0.160 nan 8.300 nan 0.000 0.479 338 E N -0.078 120.150 120.200 0.045 0.000 2.077 338 E HA -0.259 4.088 4.350 -0.006 0.000 0.193 338 E C 2.249 178.849 176.600 -0.001 0.000 0.989 338 E CA 1.311 57.758 56.400 0.077 0.000 0.800 338 E CB -0.173 29.575 29.700 0.081 0.000 0.746 338 E HN 0.328 nan 8.360 nan 0.000 0.452 339 K N 0.621 120.978 120.400 -0.072 0.000 2.026 339 K HA -0.166 4.151 4.320 -0.006 0.000 0.208 339 K C 2.072 178.554 176.600 -0.196 0.000 1.048 339 K CA 1.119 57.347 56.287 -0.098 0.000 0.929 339 K CB 0.044 32.496 32.500 -0.081 0.000 0.713 339 K HN 0.010 nan 8.250 nan 0.000 0.439 340 I N 0.811 121.116 120.570 -0.443 0.000 2.179 340 I HA -0.271 3.895 4.170 -0.006 0.000 0.242 340 I C 2.209 178.155 176.117 -0.285 0.000 1.088 340 I CA 1.547 62.502 61.300 -0.575 0.000 1.357 340 I CB -1.423 35.831 38.000 -1.244 0.000 1.051 340 I HN 0.274 nan 8.210 nan 0.000 0.409 341 Y N 0.979 121.151 120.300 -0.213 0.000 2.224 341 Y HA -0.178 4.369 4.550 -0.006 0.000 0.289 341 Y C 2.717 178.621 175.900 0.007 0.000 1.146 341 Y CA 0.618 58.678 58.100 -0.066 0.000 1.182 341 Y CB -0.601 37.862 38.460 0.005 0.000 0.983 341 Y HN 0.216 nan 8.280 nan 0.000 0.524 342 G N -0.548 108.345 108.800 0.155 0.000 2.418 342 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.217 342 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.217 342 G C 1.646 176.625 174.900 0.133 0.000 1.158 342 G CA 1.530 46.720 45.100 0.151 0.000 0.771 342 G HN 0.271 nan 8.290 nan 0.000 0.545 343 T N 1.312 115.896 114.554 0.048 0.000 2.746 343 T HA -0.048 4.298 4.350 -0.006 0.000 0.267 343 T C 2.389 177.106 174.700 0.028 0.000 1.039 343 T CA 0.987 63.096 62.100 0.016 0.000 1.142 343 T CB -0.143 68.701 68.868 -0.039 0.000 0.866 343 T HN 0.245 nan 8.240 nan 0.000 0.444 344 I N 0.315 120.916 120.570 0.052 0.000 2.179 344 I HA -0.142 4.024 4.170 -0.006 0.000 0.242 344 I C 2.115 178.282 176.117 0.084 0.000 1.088 344 I CA 1.387 62.733 61.300 0.078 0.000 1.357 344 I CB -0.365 37.711 38.000 0.127 0.000 1.051 344 I HN 0.145 nan 8.210 nan 0.000 0.409 345 F N 2.124 122.065 119.950 -0.015 0.000 2.134 345 F HA -0.229 4.294 4.527 -0.006 0.000 0.299 345 F C 2.313 178.079 175.800 -0.056 0.000 1.097 345 F CA 1.681 59.647 58.000 -0.056 0.000 1.264 345 F CB -0.460 38.516 39.000 -0.041 0.000 1.001 345 F HN 0.063 nan 8.300 nan 0.000 0.479 346 N N -0.131 118.518 118.700 -0.086 0.000 2.166 346 N HA -0.221 4.516 4.740 -0.006 0.000 0.186 346 N C 2.203 177.598 175.510 -0.192 0.000 1.019 346 N CA 1.458 54.407 53.050 -0.168 0.000 0.856 346 N CB -1.213 37.264 38.487 -0.016 0.000 0.993 346 N HN 0.471 nan 8.380 nan 0.000 0.426 347 C N 0.795 120.023 119.300 -0.120 0.000 2.462 347 C HA 0.135 4.592 4.460 -0.006 0.000 0.278 347 C C 2.777 177.700 174.990 -0.110 0.000 1.253 347 C CA 1.143 60.110 59.018 -0.085 0.000 1.713 347 C CB -1.210 26.509 27.740 -0.035 0.000 2.049 347 C HN 0.466 nan 8.230 nan 0.000 0.477 348 A N 0.302 123.034 122.820 -0.145 0.000 1.908 348 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 348 A C 2.276 179.701 177.584 -0.265 0.000 1.181 348 A CA 2.203 54.145 52.037 -0.159 0.000 0.627 348 A CB -0.794 18.011 19.000 -0.326 0.000 0.818 348 A HN 0.792 nan 8.150 nan 0.000 0.445 349 K N 0.336 120.456 120.400 -0.467 0.000 2.148 349 K HA -0.104 4.212 4.320 -0.006 0.000 0.204 349 K C 1.826 178.284 176.600 -0.236 0.000 1.050 349 K CA 1.627 57.639 56.287 -0.458 0.000 0.942 349 K CB -0.167 31.871 32.500 -0.770 0.000 0.724 349 K HN 0.573 nan 8.250 nan 0.000 0.446 350 S N -1.202 114.387 115.700 -0.185 0.000 2.593 350 S HA 0.177 4.644 4.470 -0.006 0.000 0.217 350 S C 1.124 175.700 174.600 -0.040 0.000 0.966 350 S CA 0.234 58.376 58.200 -0.097 0.000 0.914 350 S CB 0.393 63.542 63.200 -0.085 0.000 0.776 350 S HN 0.538 nan 8.310 nan 0.000 0.523 351 G N 0.107 108.901 108.800 -0.009 0.000 2.144 351 G HA2 -0.081 3.876 3.960 -0.006 0.000 0.218 351 G HA3 -0.081 3.876 3.960 -0.006 0.000 0.218 351 G C 0.433 175.393 174.900 0.101 0.000 0.988 351 G CA -0.268 44.884 45.100 0.088 0.000 0.659 351 G HN 1.008 nan 8.290 nan 0.000 0.522 352 G N 0.042 108.862 108.800 0.032 0.000 2.653 352 G HA2 0.576 4.533 3.960 -0.006 0.000 0.265 352 G HA3 0.576 4.533 3.960 -0.006 0.000 0.265 352 G C -0.537 174.338 174.900 -0.042 0.000 1.237 352 G CA -0.156 44.939 45.100 -0.009 0.000 0.946 352 G HN 0.161 nan 8.290 nan 0.000 0.522 353 P HA 0.114 nan 4.420 nan 0.000 0.253 353 P C 0.058 177.319 177.300 -0.065 0.000 1.260 353 P CA -0.255 62.755 63.100 -0.150 0.000 0.800 353 P CB -0.123 31.512 31.700 -0.108 0.000 1.162 354 C N 1.050 120.361 119.300 0.019 0.000 2.619 354 C HA 0.336 4.792 4.460 -0.006 0.000 0.389 354 C C 2.142 177.254 174.990 0.203 0.000 1.314 354 C CA 0.410 59.481 59.018 0.089 0.000 1.678 354 C CB -0.870 26.915 27.740 0.076 0.000 2.398 354 C HN 0.315 nan 8.230 nan 0.000 0.582 355 G N 2.000 110.922 108.800 0.204 0.000 3.088 355 G HA2 0.510 4.467 3.960 -0.006 0.000 0.217 355 G HA3 0.510 4.467 3.960 -0.006 0.000 0.217 355 G C 0.685 175.831 174.900 0.411 0.000 1.159 355 G CA 0.702 46.008 45.100 0.343 0.000 0.760 355 G HN 1.255 nan 8.290 nan 0.000 0.550 356 G N -1.875 107.111 108.800 0.310 0.000 2.293 356 G HA2 0.518 4.475 3.960 -0.006 0.000 0.282 356 G HA3 0.518 4.475 3.960 -0.006 0.000 0.282 356 G C -0.443 174.599 174.900 0.236 0.000 1.299 356 G CA -0.142 45.112 45.100 0.258 0.000 1.018 356 G HN 1.206 nan 8.290 nan 0.000 0.478 357 G N -1.196 107.761 108.800 0.262 0.000 2.718 357 G HA2 0.745 4.702 3.960 -0.006 0.000 0.295 357 G HA3 0.745 4.702 3.960 -0.006 0.000 0.295 357 G C -1.426 173.704 174.900 0.382 0.000 1.421 357 G CA -0.641 44.676 45.100 0.362 0.000 0.902 357 G HN 1.103 nan 8.290 nan 0.000 0.501 358 L N 1.439 122.878 121.223 0.360 0.000 2.406 358 L HA 0.494 4.830 4.340 -0.006 0.000 0.272 358 L C -0.398 176.412 176.870 -0.099 0.000 0.980 358 L CA -0.922 53.991 54.840 0.121 0.000 0.831 358 L CB 1.828 43.882 42.059 -0.007 0.000 1.253 358 L HN 0.685 nan 8.230 nan 0.000 0.406 359 F N 0.453 120.184 119.950 -0.365 0.000 2.382 359 F HA 0.475 4.999 4.527 -0.005 0.000 0.331 359 F C -0.414 175.247 175.800 -0.232 0.000 1.121 359 F CA -0.709 56.747 58.000 -0.906 0.000 1.183 359 F CB 0.826 39.167 39.000 -1.098 0.000 1.207 359 F HN 0.500 nan 8.300 nan 0.000 0.555 360 W N 6.088 127.292 121.300 -0.160 0.000 2.329 360 W HA 0.465 5.121 4.660 -0.007 0.000 0.312 360 W C -1.547 175.177 176.519 0.342 0.000 1.054 360 W CA -0.583 56.780 57.345 0.029 0.000 1.245 360 W CB 1.366 30.827 29.460 0.001 0.000 1.255 360 W HN 0.941 nan 8.180 nan 0.000 0.436 361 Q N 3.157 123.084 119.800 0.213 0.000 2.590 361 Q HA 0.563 4.900 4.340 -0.006 0.000 0.295 361 Q C -2.107 173.949 176.000 0.093 0.000 0.973 361 Q CA -1.022 54.612 55.803 -0.282 0.000 0.768 361 Q CB 1.967 30.047 28.738 -1.098 0.000 1.479 361 Q HN 0.071 nan 8.270 nan 0.000 0.419 362 V N 1.766 121.695 119.914 0.026 0.000 2.481 362 V HA 0.449 4.566 4.120 -0.006 0.000 0.286 362 V C -0.287 175.922 176.094 0.193 0.000 1.042 362 V CA -0.529 61.846 62.300 0.125 0.000 0.928 362 V CB 1.134 32.916 31.823 -0.068 0.000 0.986 362 V HN 0.586 nan 8.190 nan 0.000 0.462 363 L N 3.063 124.316 121.223 0.051 0.000 2.333 363 L HA 0.697 5.033 4.340 -0.006 0.000 0.269 363 L C 0.920 177.666 176.870 -0.207 0.000 1.010 363 L CA -0.541 54.177 54.840 -0.203 0.000 0.818 363 L CB 1.925 43.807 42.059 -0.296 0.000 1.306 363 L HN 0.772 nan 8.230 nan 0.000 0.430 364 G N 0.648 109.166 108.800 -0.471 0.000 2.651 364 G HA2 0.200 4.156 3.960 -0.006 0.000 0.260 364 G HA3 0.200 4.156 3.960 -0.006 0.000 0.260 364 G C -0.429 174.327 174.900 -0.239 0.000 1.216 364 G CA -0.399 44.527 45.100 -0.291 0.000 0.913 364 G HN 0.601 nan 8.290 nan 0.000 0.535 365 Q N -0.837 118.875 119.800 -0.146 0.000 2.373 365 Q HA 0.391 4.727 4.340 -0.006 0.000 0.255 365 Q C 1.107 177.040 176.000 -0.112 0.000 0.980 365 Q CA 0.765 56.505 55.803 -0.105 0.000 0.882 365 Q CB 1.002 29.702 28.738 -0.064 0.000 1.249 365 Q HN 1.117 nan 8.270 nan 0.000 0.438 366 G N 2.150 110.903 108.800 -0.078 0.000 2.221 366 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.265 366 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.265 366 G C 0.247 175.114 174.900 -0.055 0.000 1.041 366 G CA 0.411 45.478 45.100 -0.054 0.000 0.807 366 G HN 0.608 nan 8.290 nan 0.000 0.502 367 M N 0.780 120.328 119.600 -0.086 0.000 2.705 367 M HA 0.142 4.619 4.480 -0.006 0.000 0.387 367 M C 2.051 178.393 176.300 0.069 0.000 1.204 367 M CA 0.595 55.868 55.300 -0.044 0.000 0.905 367 M CB 0.695 33.051 32.600 -0.406 0.000 1.394 367 M HN 0.440 nan 8.290 nan 0.000 0.515 368 S N -0.148 115.569 115.700 0.028 0.000 2.440 368 S HA -0.153 4.314 4.470 -0.006 0.000 0.238 368 S C 1.930 176.548 174.600 0.031 0.000 1.010 368 S CA 1.727 59.940 58.200 0.021 0.000 0.972 368 S CB -0.552 62.647 63.200 -0.002 0.000 0.774 368 S HN 0.616 nan 8.310 nan 0.000 0.501 369 S N 0.949 116.668 115.700 0.031 0.000 2.419 369 S HA 0.024 4.491 4.470 -0.006 0.000 0.233 369 S C 1.256 175.758 174.600 -0.163 0.000 1.016 369 S CA 0.534 58.685 58.200 -0.082 0.000 0.974 369 S CB -0.964 62.143 63.200 -0.154 0.000 0.786 369 S HN 0.533 nan 8.310 nan 0.000 0.492 370 F N 1.982 121.886 119.950 -0.077 0.000 2.811 370 F HA 0.315 4.838 4.527 -0.005 0.000 0.301 370 F C 0.533 176.325 175.800 -0.013 0.000 1.151 370 F CA -0.629 57.332 58.000 -0.065 0.000 1.412 370 F CB -0.450 38.423 39.000 -0.211 0.000 1.113 370 F HN 0.049 nan 8.300 nan 0.000 0.579 371 D N 1.319 121.790 120.400 0.119 0.000 2.493 371 D HA -0.024 4.613 4.640 -0.006 0.000 0.240 371 D C 0.804 177.169 176.300 0.109 0.000 1.142 371 D CA 0.555 54.609 54.000 0.089 0.000 0.872 371 D CB 0.573 41.392 40.800 0.031 0.000 1.173 371 D HN 0.319 nan 8.370 nan 0.000 0.467 372 D N 0.778 121.278 120.400 0.166 0.000 2.540 372 D HA 0.173 4.809 4.640 -0.006 0.000 0.229 372 D C 1.328 177.704 176.300 0.127 0.000 1.250 372 D CA 0.060 54.173 54.000 0.187 0.000 0.817 372 D CB 0.306 41.304 40.800 0.330 0.000 1.060 372 D HN 0.528 nan 8.370 nan 0.000 0.508 373 G N 0.519 109.334 108.800 0.025 0.000 2.284 373 G HA2 -0.379 3.578 3.960 -0.006 0.000 0.230 373 G HA3 -0.379 3.578 3.960 -0.006 0.000 0.230 373 G C 0.683 175.467 174.900 -0.193 0.000 1.021 373 G CA 0.229 45.228 45.100 -0.169 0.000 0.619 373 G HN 0.336 nan 8.290 nan 0.000 0.510 374 Y N 2.683 123.067 120.300 0.139 0.000 2.482 374 Y HA 0.256 4.803 4.550 -0.005 0.000 0.270 374 Y C 1.822 177.853 175.900 0.218 0.000 1.152 374 Y CA 0.722 58.972 58.100 0.251 0.000 1.292 374 Y CB 0.303 39.073 38.460 0.516 0.000 1.070 374 Y HN 0.479 nan 8.280 nan 0.000 0.528 375 Q N 1.246 121.193 119.800 0.246 0.000 2.330 375 Q HA 0.136 4.473 4.340 -0.006 0.000 0.279 375 Q C -0.665 175.414 176.000 0.131 0.000 1.024 375 Q CA 0.158 56.057 55.803 0.161 0.000 0.900 375 Q CB 1.335 30.118 28.738 0.075 0.000 1.221 375 Q HN 0.089 nan 8.270 nan 0.000 0.396 376 V N 3.663 123.676 119.914 0.165 0.000 2.334 376 V HA 0.212 4.328 4.120 -0.006 0.000 0.281 376 V C -0.159 175.971 176.094 0.060 0.000 1.016 376 V CA -0.916 61.443 62.300 0.099 0.000 0.832 376 V CB 1.669 33.572 31.823 0.134 0.000 0.999 376 V HN 0.648 nan 8.190 nan 0.000 0.439 377 V N 6.872 126.788 119.914 0.002 0.000 2.353 377 V HA 0.214 4.330 4.120 -0.006 0.000 0.264 377 V C 1.254 177.334 176.094 -0.023 0.000 1.049 377 V CA -0.097 62.190 62.300 -0.021 0.000 0.896 377 V CB 0.999 32.800 31.823 -0.038 0.000 1.025 377 V HN 0.778 nan 8.190 nan 0.000 0.475 378 L N 3.256 124.472 121.223 -0.012 0.000 2.042 378 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 378 L C 2.352 179.235 176.870 0.021 0.000 1.076 378 L CA 1.513 56.346 54.840 -0.011 0.000 0.749 378 L CB -0.302 41.799 42.059 0.070 0.000 0.893 378 L HN 0.626 nan 8.230 nan 0.000 0.432 379 Q N 0.037 119.861 119.800 0.040 0.000 2.297 379 Q HA -0.190 4.146 4.340 -0.006 0.000 0.208 379 Q C 1.407 177.414 176.000 0.012 0.000 0.981 379 Q CA 1.276 57.105 55.803 0.042 0.000 0.876 379 Q CB -0.042 28.705 28.738 0.015 0.000 0.921 379 Q HN 0.523 nan 8.270 nan 0.000 0.446 380 E N -1.024 119.169 120.200 -0.013 0.000 2.538 380 E HA 0.176 4.522 4.350 -0.006 0.000 0.207 380 E C -0.381 176.195 176.600 -0.040 0.000 1.002 380 E CA -0.066 56.321 56.400 -0.022 0.000 0.952 380 E CB 0.932 30.618 29.700 -0.023 0.000 1.031 380 E HN -0.047 nan 8.360 nan 0.000 0.476 381 S N 2.008 117.670 115.700 -0.063 0.000 2.204 381 S HA 0.145 4.611 4.470 -0.006 0.000 0.178 381 S C -1.974 172.540 174.600 -0.144 0.000 1.493 381 S CA -0.895 57.243 58.200 -0.103 0.000 1.266 381 S CB 0.779 63.904 63.200 -0.125 0.000 1.232 381 S HN 0.127 nan 8.310 nan 0.000 0.406 382 P HA -0.123 nan 4.420 nan 0.000 0.217 382 P C 1.751 178.974 177.300 -0.127 0.000 1.150 382 P CA 1.174 64.210 63.100 -0.106 0.000 0.832 382 P CB -0.066 31.608 31.700 -0.043 0.000 0.787 383 S N -0.807 114.824 115.700 -0.115 0.000 2.368 383 S HA -0.125 4.341 4.470 -0.006 0.000 0.225 383 S C 1.968 176.478 174.600 -0.150 0.000 1.030 383 S CA 1.970 60.102 58.200 -0.113 0.000 0.999 383 S CB -2.006 61.131 63.200 -0.105 0.000 0.844 383 S HN 0.127 nan 8.310 nan 0.000 0.459 384 T N 2.804 117.234 114.554 -0.208 0.000 2.812 384 T HA -0.050 4.297 4.350 -0.006 0.000 0.264 384 T C 2.361 176.913 174.700 -0.246 0.000 1.042 384 T CA 1.594 63.528 62.100 -0.276 0.000 1.140 384 T CB -0.720 67.918 68.868 -0.383 0.000 0.870 384 T HN 0.770 nan 8.240 nan 0.000 0.445 385 S N 1.855 117.351 115.700 -0.339 0.000 2.419 385 S HA -0.105 4.362 4.470 -0.006 0.000 0.233 385 S C 2.040 176.421 174.600 -0.364 0.000 1.016 385 S CA 0.902 58.765 58.200 -0.561 0.000 0.974 385 S CB -0.320 62.158 63.200 -1.205 0.000 0.786 385 S HN 0.220 nan 8.310 nan 0.000 0.492 386 R N 1.577 121.958 120.500 -0.198 0.000 2.090 386 R HA 0.172 4.509 4.340 -0.006 0.000 0.228 386 R C 2.013 178.303 176.300 -0.015 0.000 1.110 386 R CA 1.326 57.389 56.100 -0.062 0.000 0.973 386 R CB -1.383 28.895 30.300 -0.037 0.000 0.869 386 R HN 0.351 nan 8.270 nan 0.000 0.440 387 V N 0.782 120.694 119.914 -0.004 0.000 2.295 387 V HA -0.247 3.870 4.120 -0.006 0.000 0.246 387 V C 2.284 178.480 176.094 0.171 0.000 1.049 387 V CA 2.068 64.428 62.300 0.100 0.000 1.024 387 V CB -0.418 31.486 31.823 0.134 0.000 0.648 387 V HN 0.272 nan 8.190 nan 0.000 0.447 388 I N -0.567 120.105 120.570 0.171 0.000 2.163 388 I HA -0.265 3.902 4.170 -0.006 0.000 0.243 388 I C 2.420 178.557 176.117 0.033 0.000 1.085 388 I CA 1.537 62.933 61.300 0.160 0.000 1.347 388 I CB -0.445 37.678 38.000 0.205 0.000 1.044 388 I HN 0.311 nan 8.210 nan 0.000 0.408 389 L N 0.788 122.047 121.223 0.060 0.000 2.012 389 L HA -0.202 4.135 4.340 -0.006 0.000 0.210 389 L C 2.296 179.172 176.870 0.011 0.000 1.073 389 L CA 1.879 56.768 54.840 0.082 0.000 0.748 389 L CB -0.513 41.631 42.059 0.143 0.000 0.891 389 L HN 0.142 nan 8.230 nan 0.000 0.431 390 L N -0.948 120.268 121.223 -0.013 0.000 2.083 390 L HA -0.209 4.128 4.340 -0.006 0.000 0.209 390 L C 2.625 179.421 176.870 -0.122 0.000 1.083 390 L CA 1.364 56.171 54.840 -0.054 0.000 0.752 390 L CB -0.594 41.440 42.059 -0.042 0.000 0.899 390 L HN 0.410 nan 8.230 nan 0.000 0.433 391 Q N 0.144 119.842 119.800 -0.170 0.000 2.084 391 Q HA -0.172 4.165 4.340 -0.006 0.000 0.202 391 Q C 2.242 178.130 176.000 -0.188 0.000 0.978 391 Q CA 2.278 57.910 55.803 -0.284 0.000 0.844 391 Q CB -0.163 28.164 28.738 -0.685 0.000 0.898 391 Q HN 0.325 nan 8.270 nan 0.000 0.426 392 S N 0.159 115.789 115.700 -0.117 0.000 2.368 392 S HA -0.105 4.362 4.470 -0.006 0.000 0.225 392 S C 1.807 176.397 174.600 -0.017 0.000 1.030 392 S CA 1.321 59.503 58.200 -0.029 0.000 0.999 392 S CB -0.367 62.847 63.200 0.024 0.000 0.844 392 S HN 0.392 nan 8.310 nan 0.000 0.459 393 L N 0.889 122.092 121.223 -0.033 0.000 2.017 393 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 393 L C 2.828 179.669 176.870 -0.048 0.000 1.073 393 L CA 1.255 56.078 54.840 -0.028 0.000 0.745 393 L CB -0.487 41.554 42.059 -0.030 0.000 0.894 393 L HN 0.228 nan 8.230 nan 0.000 0.432 394 R N 0.158 120.584 120.500 -0.125 0.000 2.094 394 R HA -0.183 4.154 4.340 -0.006 0.000 0.239 394 R C 2.296 178.598 176.300 0.004 0.000 1.137 394 R CA 1.541 57.519 56.100 -0.203 0.000 0.943 394 R CB -0.555 29.387 30.300 -0.597 0.000 0.850 394 R HN 0.340 nan 8.270 nan 0.000 0.433 395 L N 0.693 121.932 121.223 0.026 0.000 2.201 395 L HA -0.138 4.198 4.340 -0.006 0.000 0.212 395 L C 2.561 179.485 176.870 0.091 0.000 1.105 395 L CA 1.250 56.137 54.840 0.078 0.000 0.775 395 L CB -0.439 41.672 42.059 0.087 0.000 0.913 395 L HN 0.310 nan 8.230 nan 0.000 0.440 396 S N -0.405 115.342 115.700 0.078 0.000 2.474 396 S HA -0.155 4.312 4.470 -0.006 0.000 0.235 396 S C 1.667 176.314 174.600 0.078 0.000 0.997 396 S CA 0.736 58.987 58.200 0.085 0.000 0.949 396 S CB -0.204 63.029 63.200 0.055 0.000 0.766 396 S HN 0.437 nan 8.310 nan 0.000 0.517 397 K N 0.494 120.936 120.400 0.070 0.000 2.374 397 K HA 0.355 4.672 4.320 -0.006 0.000 0.196 397 K C -0.083 176.554 176.600 0.061 0.000 1.023 397 K CA -0.118 56.206 56.287 0.063 0.000 1.103 397 K CB 0.084 32.619 32.500 0.059 0.000 0.848 397 K HN 0.391 nan 8.250 nan 0.000 0.528 398 L N 1.499 122.754 121.223 0.054 0.000 2.375 398 L HA 0.167 4.504 4.340 -0.006 0.000 0.271 398 L C 0.785 177.724 176.870 0.115 0.000 1.107 398 L CA -0.538 54.308 54.840 0.010 0.000 0.806 398 L CB 1.257 43.184 42.059 -0.219 0.000 1.146 398 L HN 0.083 nan 8.230 nan 0.000 0.447 399 S N 0.000 115.750 115.700 0.083 0.000 2.498 399 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 399 S CA 0.000 58.246 58.200 0.077 0.000 1.107 399 S CB 0.000 63.207 63.200 0.012 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517