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 1h5z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAVALPRVSG GHDEHGHLEE FRTDPIGLMQ RVRDECGDVG TFQLAGKQVV DATA SEQUENCE LLSGSHANEF FFRAGDDDLD QAKAYPFMTP IFGEGVVFDX XXXXXXXXXH DATA SEQUENCE NAALRGEQMK GHAATIEDQV RRMIADWGEA GEIDLLDFFA ELTIYTSSAC DATA SEQUENCE LIGKKFRDQL DGRFAKLYHE LERGTDPLAY VDPYLPIESF RRRDEARNGL DATA SEQUENCE VALVADIMNG RIANPPTXXX XRDMLDVLIA VKAETGTPRF SADEITGMFI DATA SEQUENCE SMMFAGHHTS SGTASWTLIE LMRHRDAYAA VIDELDELYG DGRSVSFHAL DATA SEQUENCE RQIPQLENVL KETLRLHPPL IILMRVAKGE FEVQGHRIHE GDLVAASPAI DATA SEQUENCE SNRIPEDFPD PHDFVPARYE QPRQEDLLNR WTWIPFGAGR HRCVGAAFAI DATA SEQUENCE MQIKAIFSVL LREYEFEMAQ PPESYRNDHS KMVVQLAQPA CVRYRRRTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 3 A N 0.634 123.443 122.820 -0.019 0.000 2.556 3 A HA 0.747 5.066 4.320 -0.001 0.000 0.294 3 A C -1.094 176.500 177.584 0.017 0.000 1.091 3 A CA -0.394 51.640 52.037 -0.005 0.000 0.704 3 A CB 1.253 20.215 19.000 -0.062 0.000 1.300 3 A HN 1.066 nan 8.150 nan 0.000 0.406 4 V N 1.333 121.282 119.914 0.057 0.000 2.529 4 V HA 0.388 4.508 4.120 -0.001 0.000 0.292 4 V C 1.008 177.151 176.094 0.080 0.000 1.028 4 V CA 0.490 62.830 62.300 0.067 0.000 1.074 4 V CB 0.555 32.425 31.823 0.079 0.000 0.958 4 V HN 1.191 nan 8.190 nan 0.000 0.481 5 A N 6.748 129.604 122.820 0.060 0.000 2.331 5 A HA 0.623 4.942 4.320 -0.001 0.000 0.283 5 A C -0.225 177.403 177.584 0.072 0.000 1.142 5 A CA -0.552 51.517 52.037 0.054 0.000 0.812 5 A CB 0.297 19.318 19.000 0.035 0.000 1.074 5 A HN 0.688 nan 8.150 nan 0.000 0.497 6 L N 3.032 124.291 121.223 0.059 0.000 2.439 6 L HA 0.331 4.670 4.340 -0.001 0.000 0.261 6 L C -1.665 175.193 176.870 -0.020 0.000 1.153 6 L CA -1.153 53.698 54.840 0.018 0.000 0.808 6 L CB 0.214 42.260 42.059 -0.022 0.000 1.126 6 L HN 0.551 nan 8.230 nan 0.000 0.460 7 P HA 0.105 nan 4.420 nan 0.000 0.266 7 P C -0.762 176.520 177.300 -0.031 0.000 1.195 7 P CA -0.274 62.801 63.100 -0.042 0.000 0.768 7 P CB 0.728 32.384 31.700 -0.074 0.000 0.838 8 R N 2.880 123.386 120.500 0.010 0.000 2.480 8 R HA 0.418 4.758 4.340 -0.001 0.000 0.306 8 R C -1.162 175.167 176.300 0.048 0.000 0.958 8 R CA -1.118 55.002 56.100 0.033 0.000 0.861 8 R CB 0.776 31.115 30.300 0.065 0.000 1.171 8 R HN 0.282 nan 8.270 nan 0.000 0.445 9 V N 4.624 124.554 119.914 0.026 0.000 2.872 9 V HA 0.200 4.320 4.120 -0.001 0.000 0.307 9 V C 0.174 176.334 176.094 0.110 0.000 1.072 9 V CA 0.669 62.981 62.300 0.021 0.000 1.148 9 V CB 0.916 32.699 31.823 -0.067 0.000 0.954 9 V HN 1.110 nan 8.190 nan 0.000 0.490 10 S N 5.196 120.958 115.700 0.103 0.000 2.598 10 S HA 0.558 5.027 4.470 -0.001 0.000 0.256 10 S C 0.748 175.445 174.600 0.162 0.000 1.350 10 S CA 0.105 58.382 58.200 0.129 0.000 0.984 10 S CB 0.519 63.780 63.200 0.102 0.000 0.930 10 S HN 2.604 nan 8.310 nan 0.000 0.577 11 G N 0.395 109.223 108.800 0.047 0.000 2.562 11 G HA2 0.295 4.255 3.960 -0.001 0.000 0.250 11 G HA3 0.295 4.255 3.960 -0.001 0.000 0.250 11 G C 0.751 175.154 174.900 -0.828 0.000 1.269 11 G CA 0.388 45.365 45.100 -0.205 0.000 0.919 11 G HN 2.607 nan 8.290 nan 0.000 0.574 12 G N -1.988 106.326 108.800 -0.809 0.000 2.289 12 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.280 12 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.280 12 G C 0.405 174.827 174.900 -0.795 0.000 1.089 12 G CA 1.277 45.639 45.100 -1.230 0.000 0.939 12 G HN 1.675 nan 8.290 nan 0.000 0.499 13 H N -0.262 118.697 119.070 -0.185 0.000 2.594 13 H HA 0.157 4.712 4.556 -0.001 0.000 0.279 13 H C 0.654 175.934 175.328 -0.080 0.000 1.042 13 H CA 0.023 56.007 56.048 -0.107 0.000 1.177 13 H CB 0.640 30.362 29.762 -0.067 0.000 1.524 13 H HN 0.468 nan 8.280 nan 0.000 0.537 14 D N 0.981 121.366 120.400 -0.025 0.000 2.398 14 D HA -0.052 4.587 4.640 -0.001 0.000 0.247 14 D C 1.521 177.792 176.300 -0.049 0.000 1.227 14 D CA -0.170 53.822 54.000 -0.014 0.000 0.980 14 D CB 1.569 42.370 40.800 0.002 0.000 1.106 14 D HN 0.238 nan 8.370 nan 0.000 0.493 15 E N -0.223 119.923 120.200 -0.091 0.000 2.108 15 E HA -0.262 4.087 4.350 -0.001 0.000 0.203 15 E C 0.286 176.674 176.600 -0.354 0.000 1.022 15 E CA 1.454 57.709 56.400 -0.242 0.000 0.823 15 E CB 0.084 29.579 29.700 -0.342 0.000 0.744 15 E HN 0.399 nan 8.360 nan 0.000 0.456 16 H N -0.656 118.429 119.070 0.025 0.000 2.507 16 H HA 0.248 4.804 4.556 -0.001 0.000 0.281 16 H C 0.973 176.317 175.328 0.028 0.000 1.160 16 H CA 0.293 56.363 56.048 0.037 0.000 0.981 16 H CB 0.392 30.190 29.762 0.060 0.000 1.665 16 H HN 0.415 nan 8.280 nan 0.000 0.554 17 G N 1.325 110.146 108.800 0.034 0.000 2.574 17 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.301 17 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.301 17 G C 0.649 175.471 174.900 -0.129 0.000 1.166 17 G CA 0.735 45.797 45.100 -0.064 0.000 0.971 17 G HN 0.587 nan 8.290 nan 0.000 0.542 18 H N 0.579 119.706 119.070 0.095 0.000 2.551 18 H HA 0.482 5.038 4.556 -0.001 0.000 0.271 18 H C 2.335 177.742 175.328 0.132 0.000 0.984 18 H CA 0.512 56.616 56.048 0.092 0.000 1.164 18 H CB 0.327 30.177 29.762 0.145 0.000 1.437 18 H HN 0.366 nan 8.280 nan 0.000 0.550 19 L N 0.728 122.101 121.223 0.250 0.000 1.990 19 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 19 L C 1.818 178.814 176.870 0.210 0.000 1.072 19 L CA 1.686 56.661 54.840 0.226 0.000 0.755 19 L CB 0.081 42.252 42.059 0.187 0.000 0.889 19 L HN 0.195 nan 8.230 nan 0.000 0.432 20 E N -0.017 120.281 120.200 0.164 0.000 2.070 20 E HA -0.315 4.034 4.350 -0.001 0.000 0.197 20 E C 2.047 178.701 176.600 0.091 0.000 1.004 20 E CA 1.857 58.327 56.400 0.117 0.000 0.805 20 E CB -0.216 29.536 29.700 0.086 0.000 0.744 20 E HN 0.567 nan 8.360 nan 0.000 0.451 21 E N -0.779 119.475 120.200 0.090 0.000 2.106 21 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 21 E C 1.759 178.367 176.600 0.013 0.000 0.984 21 E CA 0.507 56.933 56.400 0.044 0.000 0.806 21 E CB -0.154 29.576 29.700 0.051 0.000 0.750 21 E HN 0.280 nan 8.360 nan 0.000 0.458 22 F N 1.601 121.510 119.950 -0.069 0.000 2.216 22 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 22 F C 2.417 178.183 175.800 -0.057 0.000 1.085 22 F CA 1.580 59.506 58.000 -0.124 0.000 1.326 22 F CB 0.008 38.943 39.000 -0.107 0.000 1.027 22 F HN -0.103 nan 8.300 nan 0.000 0.497 23 R N -0.288 120.258 120.500 0.078 0.000 2.075 23 R HA -0.110 4.229 4.340 -0.001 0.000 0.226 23 R C 2.259 178.533 176.300 -0.044 0.000 1.114 23 R CA 1.922 58.038 56.100 0.028 0.000 0.972 23 R CB -0.603 29.743 30.300 0.077 0.000 0.869 23 R HN 0.402 nan 8.270 nan 0.000 0.437 24 T N -2.850 111.682 114.554 -0.037 0.000 2.942 24 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 24 T C 0.436 175.093 174.700 -0.070 0.000 1.062 24 T CA 1.096 63.175 62.100 -0.036 0.000 1.139 24 T CB 0.168 69.026 68.868 -0.016 0.000 0.883 24 T HN 0.245 nan 8.240 nan 0.000 0.468 25 D N 1.296 121.610 120.400 -0.143 0.000 3.118 25 D HA 0.259 4.898 4.640 -0.001 0.000 0.259 25 D C -2.011 174.089 176.300 -0.334 0.000 1.292 25 D CA -1.595 52.287 54.000 -0.197 0.000 0.784 25 D CB 1.139 41.865 40.800 -0.123 0.000 1.413 25 D HN -0.009 nan 8.370 nan 0.000 0.583 26 P HA -0.138 nan 4.420 nan 0.000 0.215 26 P C 1.754 178.738 177.300 -0.527 0.000 1.153 26 P CA 0.779 63.369 63.100 -0.850 0.000 0.853 26 P CB 0.640 31.507 31.700 -1.389 0.000 0.788 27 I N -0.147 120.142 120.570 -0.468 0.000 2.252 27 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 27 I C 2.771 178.760 176.117 -0.214 0.000 1.102 27 I CA 1.665 62.777 61.300 -0.312 0.000 1.385 27 I CB -1.285 36.523 38.000 -0.319 0.000 1.064 27 I HN 0.004 nan 8.210 nan 0.000 0.414 28 G N 1.222 109.899 108.800 -0.205 0.000 2.418 28 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 28 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 28 G C 1.658 176.476 174.900 -0.138 0.000 1.158 28 G CA 0.645 45.662 45.100 -0.138 0.000 0.771 28 G HN 0.266 nan 8.290 nan 0.000 0.545 29 L N 0.359 121.468 121.223 -0.191 0.000 2.027 29 L HA 0.135 4.475 4.340 -0.001 0.000 0.206 29 L C 2.806 179.542 176.870 -0.223 0.000 1.074 29 L CA 1.670 56.381 54.840 -0.216 0.000 0.745 29 L CB -0.413 41.468 42.059 -0.297 0.000 0.898 29 L HN 0.223 nan 8.230 nan 0.000 0.433 30 M N -1.189 118.285 119.600 -0.210 0.000 2.213 30 M HA -0.193 4.286 4.480 -0.001 0.000 0.263 30 M C 2.270 178.531 176.300 -0.065 0.000 1.062 30 M CA 1.638 56.869 55.300 -0.115 0.000 1.105 30 M CB -0.355 32.211 32.600 -0.057 0.000 1.385 30 M HN 0.353 nan 8.290 nan 0.000 0.417 31 Q N 0.797 120.554 119.800 -0.073 0.000 2.119 31 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 31 Q C 1.922 177.905 176.000 -0.028 0.000 0.972 31 Q CA 1.677 57.458 55.803 -0.036 0.000 0.847 31 Q CB -0.205 28.513 28.738 -0.032 0.000 0.903 31 Q HN 0.356 nan 8.270 nan 0.000 0.433 32 R N -0.946 119.526 120.500 -0.047 0.000 2.115 32 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 32 R C 1.934 178.219 176.300 -0.025 0.000 1.111 32 R CA 1.154 57.235 56.100 -0.031 0.000 0.976 32 R CB -0.090 30.188 30.300 -0.038 0.000 0.870 32 R HN 0.210 nan 8.270 nan 0.000 0.445 33 V N 0.875 120.765 119.914 -0.039 0.000 2.295 33 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 33 V C 2.523 178.617 176.094 -0.001 0.000 1.049 33 V CA 2.225 64.515 62.300 -0.016 0.000 1.024 33 V CB -0.595 31.237 31.823 0.015 0.000 0.648 33 V HN 0.403 nan 8.190 nan 0.000 0.447 34 R N -0.078 120.424 120.500 0.003 0.000 2.075 34 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 34 R C 2.030 178.340 176.300 0.016 0.000 1.126 34 R CA 1.906 58.014 56.100 0.013 0.000 0.963 34 R CB -0.328 29.983 30.300 0.019 0.000 0.858 34 R HN 0.508 nan 8.270 nan 0.000 0.435 35 D N 0.348 120.756 120.400 0.013 0.000 2.144 35 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 35 D C 1.562 177.873 176.300 0.019 0.000 0.984 35 D CA 1.399 55.409 54.000 0.018 0.000 0.834 35 D CB -0.004 40.806 40.800 0.015 0.000 0.955 35 D HN 0.477 nan 8.370 nan 0.000 0.465 36 E N -0.753 119.456 120.200 0.014 0.000 2.140 36 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 36 E C 1.963 178.574 176.600 0.018 0.000 0.973 36 E CA 0.420 56.831 56.400 0.018 0.000 0.829 36 E CB 0.267 29.978 29.700 0.019 0.000 0.781 36 E HN 0.246 nan 8.360 nan 0.000 0.466 37 C N -0.138 119.167 119.300 0.008 0.000 2.558 37 C HA 0.437 4.896 4.460 -0.001 0.000 0.288 37 C C 1.306 176.299 174.990 0.005 0.000 1.338 37 C CA 0.157 59.173 59.018 -0.003 0.000 1.760 37 C CB -0.181 27.539 27.740 -0.032 0.000 2.159 37 C HN 0.633 nan 8.230 nan 0.000 0.518 38 G N 1.219 110.029 108.800 0.015 0.000 2.472 38 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.205 38 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.205 38 G C -0.311 174.606 174.900 0.029 0.000 1.270 38 G CA 0.251 45.371 45.100 0.032 0.000 0.974 38 G HN 0.117 nan 8.290 nan 0.000 0.542 39 D N -0.466 119.964 120.400 0.050 0.000 2.309 39 D HA 0.111 4.751 4.640 -0.001 0.000 0.212 39 D C 1.137 177.452 176.300 0.026 0.000 0.968 39 D CA 1.773 55.805 54.000 0.054 0.000 0.882 39 D CB 0.101 40.953 40.800 0.087 0.000 0.918 39 D HN 0.511 nan 8.370 nan 0.000 0.503 40 V N 0.110 120.014 119.914 -0.018 0.000 2.462 40 V HA 0.685 4.804 4.120 -0.001 0.000 0.288 40 V C 0.429 176.413 176.094 -0.182 0.000 1.020 40 V CA -0.758 61.482 62.300 -0.100 0.000 0.857 40 V CB 1.771 33.508 31.823 -0.143 0.000 1.013 40 V HN 0.072 nan 8.190 nan 0.000 0.431 41 G N 2.412 111.150 108.800 -0.104 0.000 2.694 41 G HA2 0.861 4.820 3.960 -0.001 0.000 0.290 41 G HA3 0.861 4.820 3.960 -0.001 0.000 0.290 41 G C -0.661 174.203 174.900 -0.060 0.000 1.386 41 G CA -0.196 44.852 45.100 -0.087 0.000 0.872 41 G HN 0.737 nan 8.290 nan 0.000 0.475 42 T N -2.105 112.421 114.554 -0.048 0.000 2.906 42 T HA 0.825 5.174 4.350 -0.001 0.000 0.295 42 T C -0.913 173.780 174.700 -0.012 0.000 1.075 42 T CA -0.797 61.256 62.100 -0.079 0.000 1.005 42 T CB 1.865 70.675 68.868 -0.097 0.000 1.136 42 T HN 1.482 nan 8.240 nan 0.000 0.498 43 F N -0.900 118.949 119.950 -0.168 0.000 2.645 43 F HA 0.806 5.332 4.527 -0.001 0.000 0.310 43 F C -0.964 174.817 175.800 -0.033 0.000 1.102 43 F CA -1.365 56.463 58.000 -0.286 0.000 0.952 43 F CB 1.818 40.472 39.000 -0.576 0.000 1.326 43 F HN 0.647 nan 8.300 nan 0.000 0.456 44 Q N 2.028 122.107 119.800 0.465 0.000 2.303 44 Q HA 0.533 4.872 4.340 -0.001 0.000 0.257 44 Q C -1.653 174.496 176.000 0.249 0.000 0.941 44 Q CA -0.477 55.463 55.803 0.228 0.000 0.931 44 Q CB 1.567 30.426 28.738 0.202 0.000 1.215 44 Q HN 0.804 nan 8.270 nan 0.000 0.437 45 L N 4.644 125.892 121.223 0.041 0.000 2.371 45 L HA 0.655 4.995 4.340 -0.001 0.000 0.262 45 L C 0.107 177.003 176.870 0.043 0.000 1.054 45 L CA 0.892 55.745 54.840 0.022 0.000 0.924 45 L CB -0.289 41.634 42.059 -0.226 0.000 1.295 45 L HN 0.877 nan 8.230 nan 0.000 0.441 46 A N 3.572 126.466 122.820 0.125 0.000 5.277 46 A HA -0.263 4.057 4.320 -0.001 0.000 0.304 46 A C 1.370 179.024 177.584 0.118 0.000 1.976 46 A CA 0.961 53.096 52.037 0.165 0.000 0.715 46 A CB -1.970 17.094 19.000 0.108 0.000 1.275 46 A HN 1.103 nan 8.150 nan 0.000 0.367 47 G N -0.489 108.370 108.800 0.099 0.000 2.985 47 G HA2 0.384 4.344 3.960 -0.001 0.000 0.209 47 G HA3 0.384 4.344 3.960 -0.001 0.000 0.209 47 G C 0.414 175.335 174.900 0.035 0.000 1.165 47 G CA 1.055 46.195 45.100 0.067 0.000 0.776 47 G HN 0.603 nan 8.290 nan 0.000 0.541 48 K N 0.550 120.960 120.400 0.018 0.000 2.207 48 K HA 0.332 4.652 4.320 -0.001 0.000 0.255 48 K C -0.655 175.890 176.600 -0.092 0.000 0.941 48 K CA -0.605 55.666 56.287 -0.027 0.000 0.825 48 K CB 2.243 34.731 32.500 -0.019 0.000 1.119 48 K HN 0.272 nan 8.250 nan 0.000 0.430 49 Q N 1.770 121.507 119.800 -0.106 0.000 2.278 49 Q HA 0.325 4.665 4.340 -0.001 0.000 0.257 49 Q C -1.138 174.699 176.000 -0.270 0.000 0.928 49 Q CA -0.621 55.084 55.803 -0.163 0.000 0.932 49 Q CB 1.266 29.949 28.738 -0.091 0.000 1.221 49 Q HN 0.264 nan 8.270 nan 0.000 0.434 50 V N 4.943 124.549 119.914 -0.514 0.000 2.370 50 V HA 0.240 4.359 4.120 -0.001 0.000 0.279 50 V C -0.313 175.502 176.094 -0.464 0.000 1.029 50 V CA -0.714 61.207 62.300 -0.632 0.000 0.870 50 V CB 1.578 32.636 31.823 -1.273 0.000 0.984 50 V HN 0.656 nan 8.190 nan 0.000 0.451 51 V N 6.784 126.556 119.914 -0.237 0.000 2.322 51 V HA 0.249 4.368 4.120 -0.001 0.000 0.258 51 V C -0.027 176.007 176.094 -0.099 0.000 1.074 51 V CA -0.331 61.893 62.300 -0.127 0.000 0.909 51 V CB 0.987 32.790 31.823 -0.034 0.000 1.090 51 V HN 0.645 nan 8.190 nan 0.000 0.486 52 L N 7.313 128.486 121.223 -0.082 0.000 2.281 52 L HA 0.480 4.820 4.340 -0.001 0.000 0.285 52 L C -0.337 176.517 176.870 -0.027 0.000 1.074 52 L CA 0.511 55.339 54.840 -0.020 0.000 0.817 52 L CB 0.549 42.676 42.059 0.114 0.000 1.168 52 L HN 0.456 nan 8.230 nan 0.000 0.434 53 L N 4.985 126.170 121.223 -0.063 0.000 2.325 53 L HA 0.759 5.098 4.340 -0.001 0.000 0.278 53 L C -0.019 176.828 176.870 -0.038 0.000 1.023 53 L CA -0.445 54.373 54.840 -0.037 0.000 0.811 53 L CB 1.757 43.806 42.059 -0.017 0.000 1.249 53 L HN 0.806 nan 8.230 nan 0.000 0.431 54 S N 0.438 116.148 115.700 0.017 0.000 2.570 54 S HA 0.926 5.396 4.470 -0.001 0.000 0.270 54 S C -0.415 174.232 174.600 0.077 0.000 1.149 54 S CA -0.286 57.940 58.200 0.044 0.000 0.837 54 S CB 1.979 65.203 63.200 0.039 0.000 1.124 54 S HN 1.299 nan 8.310 nan 0.000 0.465 55 G N 0.750 109.611 108.800 0.101 0.000 2.692 55 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 55 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 55 G C 0.492 175.463 174.900 0.118 0.000 1.243 55 G CA 0.089 45.247 45.100 0.097 0.000 0.782 55 G HN 1.637 nan 8.290 nan 0.000 0.625 56 S N -0.237 115.509 115.700 0.076 0.000 2.368 56 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 56 S C 2.028 176.649 174.600 0.035 0.000 1.044 56 S CA 2.359 60.618 58.200 0.100 0.000 1.062 56 S CB -0.400 62.795 63.200 -0.009 0.000 0.931 56 S HN 0.726 nan 8.310 nan 0.000 0.440 57 H N 0.949 120.073 119.070 0.090 0.000 2.293 57 H HA 0.028 4.584 4.556 -0.001 0.000 0.300 57 H C 2.544 177.890 175.328 0.029 0.000 1.082 57 H CA 1.521 57.586 56.048 0.028 0.000 1.308 57 H CB -1.116 28.664 29.762 0.030 0.000 1.375 57 H HN 0.538 nan 8.280 nan 0.000 0.495 58 A N 1.371 124.304 122.820 0.188 0.000 1.930 58 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 58 A C 2.289 179.982 177.584 0.181 0.000 1.175 58 A CA 1.576 53.713 52.037 0.166 0.000 0.627 58 A CB -0.298 18.773 19.000 0.119 0.000 0.815 58 A HN 0.346 nan 8.150 nan 0.000 0.443 59 N N -0.204 118.590 118.700 0.157 0.000 2.166 59 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 59 N C 1.686 177.316 175.510 0.200 0.000 1.019 59 N CA 1.402 54.584 53.050 0.219 0.000 0.856 59 N CB -0.366 38.377 38.487 0.427 0.000 0.993 59 N HN 0.745 nan 8.380 nan 0.000 0.426 60 E N -0.238 119.892 120.200 -0.117 0.000 2.051 60 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 60 E C 1.764 178.147 176.600 -0.363 0.000 0.991 60 E CA 0.793 56.734 56.400 -0.765 0.000 0.799 60 E CB -0.184 28.897 29.700 -1.031 0.000 0.748 60 E HN 0.307 nan 8.360 nan 0.000 0.449 61 F N 0.713 120.524 119.950 -0.231 0.000 2.095 61 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 61 F C 1.948 177.640 175.800 -0.181 0.000 1.104 61 F CA 1.757 59.651 58.000 -0.176 0.000 1.232 61 F CB -0.674 38.263 39.000 -0.106 0.000 0.987 61 F HN 0.119 nan 8.300 nan 0.000 0.475 62 F N 0.036 119.705 119.950 -0.468 0.000 2.069 62 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 62 F C 1.850 177.279 175.800 -0.618 0.000 1.113 62 F CA 1.914 59.526 58.000 -0.648 0.000 1.214 62 F CB -0.783 37.869 39.000 -0.581 0.000 0.978 62 F HN -0.036 nan 8.300 nan 0.000 0.474 63 F N 0.238 120.153 119.950 -0.059 0.000 2.558 63 F HA 0.084 4.610 4.527 -0.001 0.000 0.298 63 F C 2.154 177.845 175.800 -0.183 0.000 1.119 63 F CA 0.860 58.834 58.000 -0.044 0.000 1.451 63 F CB -0.488 38.685 39.000 0.288 0.000 1.091 63 F HN -0.123 nan 8.300 nan 0.000 0.563 64 R N -0.171 120.225 120.500 -0.173 0.000 2.334 64 R HA 0.362 4.702 4.340 -0.001 0.000 0.212 64 R C 0.781 176.905 176.300 -0.293 0.000 0.897 64 R CA 0.130 56.128 56.100 -0.171 0.000 1.056 64 R CB 0.040 30.241 30.300 -0.166 0.000 1.046 64 R HN 0.074 nan 8.270 nan 0.000 0.513 65 A N 1.324 123.833 122.820 -0.519 0.000 2.498 65 A HA 0.378 4.698 4.320 -0.001 0.000 0.239 65 A C 0.616 177.948 177.584 -0.420 0.000 1.068 65 A CA 0.127 51.809 52.037 -0.593 0.000 0.766 65 A CB 0.201 18.612 19.000 -0.981 0.000 1.003 65 A HN 0.290 nan 8.150 nan 0.000 0.497 66 G N 0.642 109.264 108.800 -0.297 0.000 2.544 66 G HA2 0.326 4.285 3.960 -0.001 0.000 0.242 66 G HA3 0.326 4.285 3.960 -0.001 0.000 0.242 66 G C 0.299 175.074 174.900 -0.209 0.000 1.247 66 G CA -0.056 44.923 45.100 -0.202 0.000 0.840 66 G HN 0.744 nan 8.290 nan 0.000 0.578 67 D N 0.614 120.921 120.400 -0.155 0.000 2.354 67 D HA -0.141 4.498 4.640 -0.001 0.000 0.216 67 D C 1.526 177.797 176.300 -0.049 0.000 0.970 67 D CA 1.298 55.243 54.000 -0.091 0.000 0.905 67 D CB 0.173 40.971 40.800 -0.004 0.000 0.903 67 D HN 0.681 nan 8.370 nan 0.000 0.508 68 D N 0.319 120.694 120.400 -0.042 0.000 2.327 68 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 68 D C 1.067 177.392 176.300 0.042 0.000 0.989 68 D CA 0.305 54.309 54.000 0.007 0.000 0.873 68 D CB 0.021 40.834 40.800 0.021 0.000 0.955 68 D HN 0.050 nan 8.370 nan 0.000 0.515 69 D N 0.852 121.241 120.400 -0.019 0.000 2.214 69 D HA 0.117 4.756 4.640 -0.001 0.000 0.217 69 D C 0.763 176.996 176.300 -0.112 0.000 0.973 69 D CA 0.449 54.457 54.000 0.013 0.000 0.880 69 D CB 0.802 41.386 40.800 -0.360 0.000 1.031 69 D HN 0.220 nan 8.370 nan 0.000 0.468 70 L N 1.777 122.833 121.223 -0.277 0.000 2.316 70 L HA 0.300 4.639 4.340 -0.001 0.000 0.280 70 L C -0.321 176.452 176.870 -0.162 0.000 1.006 70 L CA -0.702 53.984 54.840 -0.257 0.000 0.836 70 L CB 2.145 43.915 42.059 -0.482 0.000 1.221 70 L HN -0.195 nan 8.230 nan 0.000 0.418 71 D N 2.308 122.665 120.400 -0.070 0.000 2.277 71 D HA 0.040 4.679 4.640 -0.001 0.000 0.249 71 D C 0.465 176.753 176.300 -0.020 0.000 1.134 71 D CA 0.106 54.092 54.000 -0.024 0.000 0.863 71 D CB 1.979 42.777 40.800 -0.004 0.000 1.143 71 D HN 0.563 nan 8.370 nan 0.000 0.458 72 Q N 2.296 122.120 119.800 0.040 0.000 2.389 72 Q HA 0.100 4.440 4.340 -0.001 0.000 0.204 72 Q C 0.051 176.061 176.000 0.018 0.000 0.944 72 Q CA 0.035 55.867 55.803 0.048 0.000 0.908 72 Q CB 0.335 29.142 28.738 0.116 0.000 1.002 72 Q HN 0.523 nan 8.270 nan 0.000 0.493 73 A N 0.961 123.791 122.820 0.016 0.000 2.388 73 A HA 0.212 4.532 4.320 -0.001 0.000 0.257 73 A C 0.004 177.568 177.584 -0.034 0.000 1.095 73 A CA 0.028 52.069 52.037 0.007 0.000 0.791 73 A CB 0.226 19.235 19.000 0.017 0.000 1.029 73 A HN 0.477 nan 8.150 nan 0.000 0.489 74 K N -0.255 120.111 120.400 -0.056 0.000 3.472 74 K HA -0.266 4.054 4.320 -0.001 0.000 0.315 74 K C 1.062 177.579 176.600 -0.139 0.000 1.320 74 K CA 0.997 57.230 56.287 -0.092 0.000 0.962 74 K CB -1.919 30.548 32.500 -0.056 0.000 1.251 74 K HN 0.978 nan 8.250 nan 0.000 0.443 75 A N -0.083 122.622 122.820 -0.192 0.000 2.030 75 A HA 0.050 4.370 4.320 -0.001 0.000 0.215 75 A C 0.442 177.741 177.584 -0.475 0.000 1.164 75 A CA 0.829 52.671 52.037 -0.325 0.000 0.697 75 A CB 0.033 18.750 19.000 -0.471 0.000 0.827 75 A HN 0.314 nan 8.150 nan 0.000 0.457 76 Y N 0.117 120.247 120.300 -0.283 0.000 2.747 76 Y HA 0.285 4.834 4.550 -0.001 0.000 0.362 76 Y C -1.679 173.643 175.900 -0.964 0.000 1.026 76 Y CA -2.697 54.965 58.100 -0.731 0.000 1.135 76 Y CB 0.603 38.610 38.460 -0.755 0.000 1.175 76 Y HN 0.221 nan 8.280 nan 0.000 0.643 77 P HA -0.235 nan 4.420 nan 0.000 0.218 77 P C 1.222 178.203 177.300 -0.532 0.000 1.146 77 P CA 1.484 64.266 63.100 -0.529 0.000 0.813 77 P CB -0.114 31.295 31.700 -0.485 0.000 0.778 78 F N -2.514 117.218 119.950 -0.364 0.000 2.604 78 F HA 0.090 4.616 4.527 -0.001 0.000 0.298 78 F C 1.943 177.485 175.800 -0.429 0.000 1.131 78 F CA 0.380 58.160 58.000 -0.366 0.000 1.457 78 F CB -1.446 37.432 39.000 -0.203 0.000 1.095 78 F HN -0.273 nan 8.300 nan 0.000 0.574 79 M N 0.590 119.773 119.600 -0.695 0.000 2.334 79 M HA -0.035 4.445 4.480 -0.001 0.000 0.266 79 M C 1.978 177.842 176.300 -0.726 0.000 1.082 79 M CA 1.090 55.891 55.300 -0.831 0.000 1.141 79 M CB -1.618 30.406 32.600 -0.961 0.000 1.380 79 M HN 0.180 nan 8.290 nan 0.000 0.440 80 T N 1.634 115.921 114.554 -0.445 0.000 2.635 80 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 80 T C -0.652 173.937 174.700 -0.185 0.000 1.040 80 T CA 1.698 63.659 62.100 -0.232 0.000 1.156 80 T CB -1.494 67.294 68.868 -0.134 0.000 0.863 80 T HN 0.218 nan 8.240 nan 0.000 0.430 81 P HA 0.091 nan 4.420 nan 0.000 0.220 81 P C 1.369 178.567 177.300 -0.170 0.000 1.148 81 P CA 0.746 63.738 63.100 -0.180 0.000 0.803 81 P CB -0.162 31.304 31.700 -0.389 0.000 0.782 82 I N -2.190 118.203 120.570 -0.295 0.000 2.202 82 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 82 I C 1.912 177.969 176.117 -0.099 0.000 1.091 82 I CA 1.369 62.500 61.300 -0.283 0.000 1.368 82 I CB -0.535 37.151 38.000 -0.523 0.000 1.058 82 I HN -0.135 nan 8.210 nan 0.000 0.410 83 F N 1.144 121.009 119.950 -0.142 0.000 2.206 83 F HA 0.202 4.729 4.527 -0.001 0.000 0.298 83 F C 1.603 177.365 175.800 -0.062 0.000 1.090 83 F CA 0.696 58.642 58.000 -0.090 0.000 1.323 83 F CB -1.327 37.617 39.000 -0.092 0.000 1.028 83 F HN 0.173 nan 8.300 nan 0.000 0.492 84 G N 0.180 109.056 108.800 0.125 0.000 2.712 84 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.683 84 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.683 84 G C 0.337 175.273 174.900 0.060 0.000 1.320 84 G CA -0.287 44.852 45.100 0.065 0.000 0.847 84 G HN 0.087 nan 8.290 nan 0.000 0.553 85 E N 0.090 120.308 120.200 0.030 0.000 2.385 85 E HA 0.135 4.484 4.350 -0.001 0.000 0.194 85 E C 1.903 178.505 176.600 0.004 0.000 1.013 85 E CA 0.687 57.098 56.400 0.017 0.000 0.866 85 E CB -0.216 29.487 29.700 0.004 0.000 0.832 85 E HN 1.106 nan 8.360 nan 0.000 0.500 86 G N 1.226 110.022 108.800 -0.006 0.000 2.460 86 G HA2 0.238 4.197 3.960 -0.001 0.000 0.230 86 G HA3 0.238 4.197 3.960 -0.001 0.000 0.230 86 G C -0.041 174.831 174.900 -0.046 0.000 1.248 86 G CA 0.477 45.560 45.100 -0.028 0.000 0.863 86 G HN 0.200 nan 8.290 nan 0.000 0.549 87 V N 2.215 122.101 119.914 -0.047 0.000 2.488 87 V HA 0.503 4.623 4.120 -0.001 0.000 0.293 87 V C 0.582 176.611 176.094 -0.108 0.000 1.027 87 V CA -0.688 61.576 62.300 -0.060 0.000 0.862 87 V CB 1.638 33.458 31.823 -0.006 0.000 1.008 87 V HN 0.633 nan 8.190 nan 0.000 0.428 88 V N 3.889 123.620 119.914 -0.305 0.000 2.391 88 V HA 0.201 4.320 4.120 -0.001 0.000 0.237 88 V C 0.540 176.294 176.094 -0.568 0.000 1.046 88 V CA 1.104 62.960 62.300 -0.740 0.000 1.053 88 V CB -0.147 30.978 31.823 -1.162 0.000 0.704 88 V HN 0.709 nan 8.190 nan 0.000 0.475 89 F N 1.149 121.037 119.950 -0.103 0.000 2.307 89 F HA 0.547 5.073 4.527 -0.001 0.000 0.369 89 F C 0.483 176.280 175.800 -0.006 0.000 1.076 89 F CA -1.221 56.765 58.000 -0.025 0.000 1.149 89 F CB -0.571 38.401 39.000 -0.047 0.000 1.410 89 F HN 0.201 nan 8.300 nan 0.000 0.481 102 N N 1.965 120.730 118.700 0.109 0.000 2.064 102 N HA -0.208 4.532 4.740 -0.001 0.000 0.200 102 N C 1.727 177.258 175.510 0.036 0.000 1.028 102 N CA 2.476 55.558 53.050 0.054 0.000 0.880 102 N CB -0.125 38.382 38.487 0.032 0.000 1.062 102 N HN 0.397 nan 8.380 nan 0.000 0.454 103 A N 0.821 123.651 122.820 0.017 0.000 1.849 103 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 103 A C 2.452 180.063 177.584 0.045 0.000 1.202 103 A CA 2.863 54.909 52.037 0.015 0.000 0.629 103 A CB -1.358 17.637 19.000 -0.008 0.000 0.834 103 A HN 0.539 nan 8.150 nan 0.000 0.447 104 A N -1.016 121.830 122.820 0.044 0.000 2.125 104 A HA 0.106 4.425 4.320 -0.001 0.000 0.219 104 A C 1.799 179.497 177.584 0.190 0.000 1.156 104 A CA 1.284 53.392 52.037 0.118 0.000 0.671 104 A CB -0.494 18.501 19.000 -0.008 0.000 0.794 104 A HN 0.481 nan 8.150 nan 0.000 0.459 105 L N -0.582 120.696 121.223 0.092 0.000 2.653 105 L HA 0.133 4.472 4.340 -0.001 0.000 0.231 105 L C 0.607 177.548 176.870 0.117 0.000 1.153 105 L CA -0.376 54.528 54.840 0.107 0.000 0.933 105 L CB -0.108 41.974 42.059 0.039 0.000 1.175 105 L HN 0.233 nan 8.230 nan 0.000 0.473 106 R N 0.107 120.666 120.500 0.097 0.000 2.590 106 R HA 0.089 4.428 4.340 -0.001 0.000 0.274 106 R C 1.471 177.811 176.300 0.065 0.000 1.061 106 R CA 0.394 56.531 56.100 0.062 0.000 1.081 106 R CB 0.842 31.164 30.300 0.036 0.000 0.984 106 R HN 0.132 nan 8.270 nan 0.000 0.448 107 G N 2.730 111.557 108.800 0.045 0.000 2.505 107 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.220 107 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.220 107 G C 1.089 175.998 174.900 0.015 0.000 1.145 107 G CA 1.167 46.288 45.100 0.034 0.000 0.761 107 G HN 0.858 nan 8.290 nan 0.000 0.571 108 E N -0.350 119.852 120.200 0.002 0.000 2.331 108 E HA -0.160 4.190 4.350 -0.001 0.000 0.199 108 E C 1.985 178.559 176.600 -0.044 0.000 1.008 108 E CA 0.944 57.335 56.400 -0.016 0.000 0.843 108 E CB -0.171 29.520 29.700 -0.014 0.000 0.761 108 E HN 0.395 nan 8.360 nan 0.000 0.507 109 Q N -0.321 119.446 119.800 -0.055 0.000 2.402 109 Q HA 0.104 4.443 4.340 -0.001 0.000 0.206 109 Q C 2.051 177.889 176.000 -0.270 0.000 0.919 109 Q CA 0.309 56.000 55.803 -0.188 0.000 0.923 109 Q CB 0.074 28.713 28.738 -0.164 0.000 1.048 109 Q HN 0.380 nan 8.270 nan 0.000 0.515 110 M N 0.888 120.468 119.600 -0.033 0.000 2.082 110 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 110 M C 2.078 178.377 176.300 -0.002 0.000 1.069 110 M CA 1.570 56.906 55.300 0.061 0.000 1.102 110 M CB -0.982 31.660 32.600 0.070 0.000 1.336 110 M HN 0.134 nan 8.290 nan 0.000 0.404 111 K N -0.177 120.205 120.400 -0.030 0.000 2.020 111 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 111 K C 2.018 178.608 176.600 -0.017 0.000 1.050 111 K CA 1.922 58.201 56.287 -0.013 0.000 0.929 111 K CB -0.522 31.973 32.500 -0.008 0.000 0.714 111 K HN 0.418 nan 8.250 nan 0.000 0.443 112 G N 0.163 108.915 108.800 -0.080 0.000 2.418 112 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 112 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 112 G C 1.175 176.077 174.900 0.003 0.000 1.158 112 G CA 0.968 46.024 45.100 -0.073 0.000 0.771 112 G HN 0.369 nan 8.290 nan 0.000 0.545 113 H N 0.839 119.951 119.070 0.071 0.000 2.421 113 H HA 0.066 4.622 4.556 -0.001 0.000 0.298 113 H C 2.868 178.204 175.328 0.015 0.000 1.087 113 H CA 0.988 57.090 56.048 0.090 0.000 1.330 113 H CB -0.621 29.265 29.762 0.206 0.000 1.388 113 H HN 0.391 nan 8.280 nan 0.000 0.526 114 A N 0.985 123.868 122.820 0.104 0.000 1.933 114 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 114 A C 2.670 180.290 177.584 0.059 0.000 1.175 114 A CA 1.636 53.700 52.037 0.044 0.000 0.628 114 A CB -0.700 18.322 19.000 0.037 0.000 0.814 114 A HN 0.429 nan 8.150 nan 0.000 0.444 115 A N -1.150 121.709 122.820 0.065 0.000 1.929 115 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 115 A C 2.282 179.896 177.584 0.051 0.000 1.176 115 A CA 2.113 54.184 52.037 0.057 0.000 0.628 115 A CB -1.125 17.903 19.000 0.047 0.000 0.816 115 A HN 0.404 nan 8.150 nan 0.000 0.444 116 T N 0.437 115.034 114.554 0.072 0.000 2.746 116 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 116 T C 1.785 176.514 174.700 0.048 0.000 1.039 116 T CA 1.528 63.671 62.100 0.071 0.000 1.142 116 T CB -0.395 68.551 68.868 0.130 0.000 0.866 116 T HN 0.423 nan 8.240 nan 0.000 0.444 117 I N 0.969 121.569 120.570 0.050 0.000 2.226 117 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 117 I C 2.761 178.880 176.117 0.004 0.000 1.100 117 I CA 1.431 62.743 61.300 0.020 0.000 1.374 117 I CB -0.400 37.593 38.000 -0.012 0.000 1.057 117 I HN 0.372 nan 8.210 nan 0.000 0.413 118 E N 1.287 121.495 120.200 0.014 0.000 2.085 118 E HA -0.337 4.013 4.350 -0.001 0.000 0.194 118 E C 1.763 178.353 176.600 -0.017 0.000 0.994 118 E CA 2.099 58.502 56.400 0.004 0.000 0.801 118 E CB -0.101 29.616 29.700 0.029 0.000 0.743 118 E HN 0.438 nan 8.360 nan 0.000 0.453 119 D N -0.357 120.036 120.400 -0.011 0.000 2.117 119 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 119 D C 2.061 178.327 176.300 -0.057 0.000 0.987 119 D CA 1.254 55.236 54.000 -0.031 0.000 0.829 119 D CB 0.024 40.811 40.800 -0.021 0.000 0.961 119 D HN 0.145 nan 8.370 nan 0.000 0.460 120 Q N 0.008 119.780 119.800 -0.046 0.000 2.084 120 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 120 Q C 2.517 178.464 176.000 -0.088 0.000 0.978 120 Q CA 0.692 56.457 55.803 -0.064 0.000 0.844 120 Q CB -0.656 28.075 28.738 -0.012 0.000 0.898 120 Q HN 0.309 nan 8.270 nan 0.000 0.426 121 V N 1.193 121.060 119.914 -0.079 0.000 2.261 121 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 121 V C 2.420 178.424 176.094 -0.149 0.000 1.047 121 V CA 1.856 64.092 62.300 -0.106 0.000 1.015 121 V CB -0.497 31.280 31.823 -0.076 0.000 0.642 121 V HN 0.330 nan 8.190 nan 0.000 0.446 122 R N -0.276 120.151 120.500 -0.121 0.000 2.105 122 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 122 R C 2.504 178.712 176.300 -0.152 0.000 1.135 122 R CA 1.788 57.809 56.100 -0.131 0.000 0.967 122 R CB -0.428 29.822 30.300 -0.084 0.000 0.861 122 R HN 0.446 nan 8.270 nan 0.000 0.442 123 R N 0.350 120.766 120.500 -0.140 0.000 2.115 123 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 123 R C 2.095 178.294 176.300 -0.169 0.000 1.111 123 R CA 1.265 57.275 56.100 -0.149 0.000 0.976 123 R CB -0.068 30.132 30.300 -0.165 0.000 0.870 123 R HN 0.051 nan 8.270 nan 0.000 0.445 124 M N 0.943 120.433 119.600 -0.185 0.000 2.200 124 M HA -0.023 4.457 4.480 -0.001 0.000 0.265 124 M C 1.730 177.873 176.300 -0.262 0.000 1.066 124 M CA 1.418 56.618 55.300 -0.168 0.000 1.127 124 M CB 0.083 32.550 32.600 -0.222 0.000 1.379 124 M HN 0.365 nan 8.290 nan 0.000 0.420 125 I N -3.202 117.052 120.570 -0.526 0.000 3.875 125 I HA 0.342 4.511 4.170 -0.001 0.000 0.329 125 I C 1.686 177.467 176.117 -0.561 0.000 1.295 125 I CA 0.423 61.016 61.300 -1.178 0.000 1.129 125 I CB -0.752 36.321 38.000 -1.544 0.000 1.008 125 I HN 0.088 nan 8.210 nan 0.000 0.413 126 A N 2.666 125.329 122.820 -0.263 0.000 1.986 126 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 126 A C 1.789 179.367 177.584 -0.010 0.000 1.171 126 A CA 2.303 54.278 52.037 -0.104 0.000 0.640 126 A CB -0.644 18.309 19.000 -0.080 0.000 0.811 126 A HN 0.755 nan 8.150 nan 0.000 0.451 127 D N -3.094 117.324 120.400 0.031 0.000 2.368 127 D HA -0.015 4.624 4.640 -0.001 0.000 0.218 127 D C 0.989 177.449 176.300 0.267 0.000 1.112 127 D CA -0.347 53.730 54.000 0.129 0.000 0.834 127 D CB -0.556 40.314 40.800 0.117 0.000 0.953 127 D HN 0.480 nan 8.370 nan 0.000 0.505 128 W N 2.308 123.588 121.300 -0.033 0.000 2.374 128 W HA 0.223 4.883 4.660 -0.001 0.000 0.288 128 W C 1.792 178.413 176.519 0.170 0.000 1.218 128 W CA 1.419 58.723 57.345 -0.068 0.000 1.245 128 W CB -0.741 28.341 29.460 -0.630 0.000 1.126 128 W HN 0.313 nan 8.180 nan 0.000 0.545 129 G N -0.026 109.013 108.800 0.399 0.000 2.598 129 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.244 129 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.244 129 G C 0.853 175.999 174.900 0.409 0.000 1.302 129 G CA 0.341 45.627 45.100 0.311 0.000 0.903 129 G HN 0.269 nan 8.290 nan 0.000 0.575 130 E N 0.109 120.464 120.200 0.257 0.000 2.107 130 E HA 0.323 4.673 4.350 -0.001 0.000 0.191 130 E C 1.137 177.888 176.600 0.252 0.000 0.982 130 E CA 1.665 58.195 56.400 0.217 0.000 0.809 130 E CB -0.115 29.639 29.700 0.090 0.000 0.756 130 E HN 1.615 nan 8.360 nan 0.000 0.459 131 A N -0.998 121.907 122.820 0.140 0.000 2.610 131 A HA 0.685 5.004 4.320 -0.001 0.000 0.291 131 A C -0.250 177.022 177.584 -0.520 0.000 1.086 131 A CA -0.218 51.709 52.037 -0.184 0.000 0.677 131 A CB 1.587 20.477 19.000 -0.183 0.000 1.278 131 A HN 0.296 nan 8.150 nan 0.000 0.414 132 G N -0.417 107.627 108.800 -1.260 0.000 2.336 132 G HA2 0.576 4.535 3.960 -0.001 0.000 0.286 132 G HA3 0.576 4.535 3.960 -0.001 0.000 0.286 132 G C -1.606 172.571 174.900 -1.204 0.000 1.269 132 G CA 0.165 44.639 45.100 -1.043 0.000 0.873 132 G HN 1.461 nan 8.290 nan 0.000 0.494 133 E N -1.080 118.743 120.200 -0.629 0.000 2.408 133 E HA 0.715 5.065 4.350 -0.001 0.000 0.275 133 E C -0.968 175.500 176.600 -0.219 0.000 0.935 133 E CA -0.944 55.226 56.400 -0.383 0.000 0.775 133 E CB 2.600 32.152 29.700 -0.247 0.000 1.277 133 E HN 1.268 nan 8.360 nan 0.000 0.455 134 I N -1.791 118.673 120.570 -0.178 0.000 3.095 134 I HA 0.551 4.721 4.170 -0.001 0.000 0.310 134 I C -1.230 174.838 176.117 -0.081 0.000 1.196 134 I CA -1.021 60.187 61.300 -0.153 0.000 0.985 134 I CB 2.483 40.299 38.000 -0.306 0.000 1.250 134 I HN 0.468 nan 8.210 nan 0.000 0.446 135 D N 3.567 123.948 120.400 -0.032 0.000 2.256 135 D HA 0.344 4.983 4.640 -0.001 0.000 0.240 135 D C 0.831 177.146 176.300 0.025 0.000 1.062 135 D CA -0.488 53.510 54.000 -0.004 0.000 0.832 135 D CB 2.042 42.838 40.800 -0.006 0.000 1.135 135 D HN 0.744 nan 8.370 nan 0.000 0.484 136 L N 3.313 124.562 121.223 0.043 0.000 2.079 136 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 136 L C 2.330 179.307 176.870 0.178 0.000 1.081 136 L CA 0.805 55.718 54.840 0.121 0.000 0.752 136 L CB -0.396 41.741 42.059 0.131 0.000 0.896 136 L HN 0.472 nan 8.230 nan 0.000 0.433 137 L N 0.052 121.324 121.223 0.080 0.000 2.005 137 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 137 L C 2.155 179.040 176.870 0.026 0.000 1.072 137 L CA 1.903 56.774 54.840 0.051 0.000 0.744 137 L CB -0.724 41.331 42.059 -0.008 0.000 0.895 137 L HN 0.172 nan 8.230 nan 0.000 0.433 138 D N -0.859 119.544 120.400 0.005 0.000 2.104 138 D HA -0.258 4.381 4.640 -0.001 0.000 0.194 138 D C 2.033 178.346 176.300 0.022 0.000 0.994 138 D CA 1.714 55.710 54.000 -0.007 0.000 0.830 138 D CB -0.368 40.438 40.800 0.011 0.000 0.959 138 D HN 0.393 nan 8.370 nan 0.000 0.452 139 F N 0.566 120.450 119.950 -0.111 0.000 2.060 139 F HA -0.169 4.357 4.527 -0.001 0.000 0.295 139 F C 2.121 177.784 175.800 -0.227 0.000 1.120 139 F CA 1.288 59.169 58.000 -0.199 0.000 1.205 139 F CB -0.425 38.360 39.000 -0.358 0.000 0.986 139 F HN -0.190 nan 8.300 nan 0.000 0.470 140 F N 0.455 120.418 119.950 0.023 0.000 2.259 140 F HA 0.018 4.545 4.527 -0.001 0.000 0.298 140 F C 2.499 178.208 175.800 -0.153 0.000 1.088 140 F CA 0.907 58.840 58.000 -0.113 0.000 1.358 140 F CB -1.498 37.504 39.000 0.004 0.000 1.040 140 F HN 0.082 nan 8.300 nan 0.000 0.505 141 A N -0.228 122.628 122.820 0.060 0.000 1.873 141 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 141 A C 2.220 179.841 177.584 0.062 0.000 1.186 141 A CA 1.837 53.908 52.037 0.057 0.000 0.616 141 A CB -0.825 18.216 19.000 0.068 0.000 0.823 141 A HN 0.422 nan 8.150 nan 0.000 0.442 142 E N -0.526 119.605 120.200 -0.114 0.000 2.047 142 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 142 E C 1.942 178.265 176.600 -0.462 0.000 0.987 142 E CA 1.249 57.465 56.400 -0.306 0.000 0.799 142 E CB -0.245 29.303 29.700 -0.253 0.000 0.752 142 E HN 0.403 nan 8.360 nan 0.000 0.449 143 L N 1.308 122.313 121.223 -0.364 0.000 2.013 143 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 143 L C 2.513 179.317 176.870 -0.109 0.000 1.073 143 L CA 2.862 57.544 54.840 -0.264 0.000 0.753 143 L CB -1.097 40.693 42.059 -0.448 0.000 0.890 143 L HN 0.377 nan 8.230 nan 0.000 0.432 144 T N -3.183 111.343 114.554 -0.047 0.000 2.962 144 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 144 T C 1.978 176.717 174.700 0.065 0.000 1.088 144 T CA 0.957 63.084 62.100 0.045 0.000 1.127 144 T CB -0.542 68.341 68.868 0.026 0.000 0.883 144 T HN 0.245 nan 8.240 nan 0.000 0.493 145 I N 0.505 121.027 120.570 -0.079 0.000 2.286 145 I HA -0.023 4.146 4.170 -0.001 0.000 0.245 145 I C 2.158 178.152 176.117 -0.206 0.000 1.104 145 I CA 1.088 62.229 61.300 -0.265 0.000 1.397 145 I CB -1.026 36.721 38.000 -0.421 0.000 1.072 145 I HN 0.210 nan 8.210 nan 0.000 0.417 146 Y N 1.340 121.584 120.300 -0.093 0.000 2.263 146 Y HA -0.166 4.383 4.550 -0.001 0.000 0.292 146 Y C 2.901 178.753 175.900 -0.079 0.000 1.130 146 Y CA 1.468 59.496 58.100 -0.119 0.000 1.179 146 Y CB -1.632 36.753 38.460 -0.125 0.000 0.998 146 Y HN 0.296 nan 8.280 nan 0.000 0.532 147 T N -3.582 111.035 114.554 0.105 0.000 2.770 147 T HA -0.128 4.221 4.350 -0.001 0.000 0.263 147 T C 2.161 176.914 174.700 0.089 0.000 1.039 147 T CA 1.457 63.612 62.100 0.093 0.000 1.142 147 T CB -0.816 68.107 68.868 0.092 0.000 0.868 147 T HN 0.168 nan 8.240 nan 0.000 0.435 148 S N 2.179 117.914 115.700 0.058 0.000 2.356 148 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 148 S C 2.608 177.173 174.600 -0.059 0.000 1.032 148 S CA 1.614 59.815 58.200 0.001 0.000 1.005 148 S CB -0.633 62.556 63.200 -0.017 0.000 0.867 148 S HN 0.861 nan 8.310 nan 0.000 0.449 149 S N 2.300 117.959 115.700 -0.067 0.000 2.368 149 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 149 S C 2.054 176.636 174.600 -0.030 0.000 1.029 149 S CA 0.918 59.075 58.200 -0.072 0.000 0.988 149 S CB -0.631 62.491 63.200 -0.131 0.000 0.838 149 S HN 0.496 nan 8.310 nan 0.000 0.462 150 A N 0.853 123.671 122.820 -0.004 0.000 1.873 150 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 150 A C 2.504 180.108 177.584 0.033 0.000 1.186 150 A CA 1.475 53.522 52.037 0.018 0.000 0.616 150 A CB -1.419 17.599 19.000 0.029 0.000 0.823 150 A HN 0.703 nan 8.150 nan 0.000 0.442 151 C N -0.909 118.403 119.300 0.020 0.000 2.486 151 C HA 0.110 4.569 4.460 -0.001 0.000 0.279 151 C C 2.588 177.505 174.990 -0.121 0.000 1.302 151 C CA 0.830 59.828 59.018 -0.033 0.000 1.720 151 C CB -1.307 26.333 27.740 -0.167 0.000 2.030 151 C HN 0.595 nan 8.230 nan 0.000 0.490 152 L N -0.289 120.829 121.223 -0.175 0.000 2.249 152 L HA 0.109 4.448 4.340 -0.001 0.000 0.207 152 L C 2.079 178.840 176.870 -0.182 0.000 1.090 152 L CA 1.260 55.980 54.840 -0.199 0.000 0.802 152 L CB -0.316 41.595 42.059 -0.247 0.000 0.947 152 L HN 0.342 nan 8.230 nan 0.000 0.453 153 I N -1.348 119.101 120.570 -0.203 0.000 3.194 153 I HA 0.301 4.470 4.170 -0.001 0.000 0.271 153 I C 0.750 176.762 176.117 -0.176 0.000 1.150 153 I CA 0.383 61.487 61.300 -0.326 0.000 1.440 153 I CB 0.765 38.375 38.000 -0.649 0.000 1.276 153 I HN 0.209 nan 8.210 nan 0.000 0.457 154 G N 0.736 109.502 108.800 -0.058 0.000 2.343 154 G HA2 0.034 3.994 3.960 -0.001 0.000 0.298 154 G HA3 0.034 3.994 3.960 -0.001 0.000 0.298 154 G C -0.324 174.604 174.900 0.046 0.000 1.644 154 G CA -0.685 44.421 45.100 0.009 0.000 0.958 154 G HN -0.062 nan 8.290 nan 0.000 0.702 155 K N 0.265 120.686 120.400 0.036 0.000 2.057 155 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 155 K C 2.423 179.028 176.600 0.007 0.000 1.049 155 K CA 1.518 57.814 56.287 0.015 0.000 0.931 155 K CB 0.061 32.568 32.500 0.012 0.000 0.714 155 K HN 0.461 nan 8.250 nan 0.000 0.440 156 K N 0.626 121.046 120.400 0.034 0.000 2.057 156 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 156 K C 1.986 178.623 176.600 0.061 0.000 1.049 156 K CA 1.264 57.574 56.287 0.039 0.000 0.931 156 K CB -0.180 32.354 32.500 0.057 0.000 0.714 156 K HN 0.030 nan 8.250 nan 0.000 0.440 157 F N 2.113 122.020 119.950 -0.071 0.000 2.102 157 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 157 F C 2.393 178.120 175.800 -0.121 0.000 1.105 157 F CA 1.409 59.353 58.000 -0.093 0.000 1.239 157 F CB -0.310 38.593 39.000 -0.163 0.000 0.991 157 F HN -0.030 nan 8.300 nan 0.000 0.474 158 R N 0.903 121.288 120.500 -0.191 0.000 2.096 158 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 158 R C 1.439 177.577 176.300 -0.270 0.000 1.127 158 R CA 1.975 57.907 56.100 -0.280 0.000 0.968 158 R CB -1.192 29.036 30.300 -0.120 0.000 0.861 158 R HN 0.265 nan 8.270 nan 0.000 0.440 159 D N 0.789 121.076 120.400 -0.189 0.000 2.351 159 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 159 D C 1.125 177.326 176.300 -0.165 0.000 0.968 159 D CA 0.877 54.776 54.000 -0.168 0.000 0.899 159 D CB 0.059 40.797 40.800 -0.103 0.000 0.907 159 D HN 0.456 nan 8.370 nan 0.000 0.514 160 Q N -0.438 119.237 119.800 -0.209 0.000 2.247 160 Q HA 0.222 4.562 4.340 -0.001 0.000 0.204 160 Q C 0.210 176.076 176.000 -0.223 0.000 0.872 160 Q CA -0.031 55.666 55.803 -0.176 0.000 0.951 160 Q CB 1.118 29.778 28.738 -0.129 0.000 1.099 160 Q HN 0.221 nan 8.270 nan 0.000 0.501 161 L N 1.220 122.273 121.223 -0.284 0.000 2.344 161 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 161 L C -0.323 176.544 176.870 -0.004 0.000 1.035 161 L CA -0.709 54.010 54.840 -0.202 0.000 0.807 161 L CB 1.211 43.050 42.059 -0.367 0.000 1.237 161 L HN 0.105 nan 8.230 nan 0.000 0.442 162 D N -0.240 120.236 120.400 0.126 0.000 2.867 162 D HA 0.241 4.880 4.640 -0.001 0.000 0.308 162 D C 0.900 177.351 176.300 0.251 0.000 1.202 162 D CA -0.201 53.911 54.000 0.187 0.000 1.035 162 D CB 0.601 41.453 40.800 0.087 0.000 1.427 162 D HN 0.422 nan 8.370 nan 0.000 0.570 163 G N -0.756 108.164 108.800 0.201 0.000 2.499 163 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 163 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 163 G C 1.297 176.263 174.900 0.109 0.000 1.109 163 G CA 0.788 45.968 45.100 0.134 0.000 0.749 163 G HN 0.368 nan 8.290 nan 0.000 0.568 164 R N -0.903 119.672 120.500 0.124 0.000 2.073 164 R HA -0.038 4.301 4.340 -0.001 0.000 0.234 164 R C 2.258 178.638 176.300 0.133 0.000 1.134 164 R CA 1.307 57.474 56.100 0.110 0.000 0.952 164 R CB -0.602 29.761 30.300 0.105 0.000 0.850 164 R HN 0.389 nan 8.270 nan 0.000 0.433 165 F N 1.512 121.487 119.950 0.042 0.000 2.126 165 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 165 F C 2.316 178.143 175.800 0.046 0.000 1.096 165 F CA 1.496 59.529 58.000 0.054 0.000 1.255 165 F CB -0.338 38.675 39.000 0.023 0.000 0.997 165 F HN 0.034 nan 8.300 nan 0.000 0.479 166 A N 0.312 123.248 122.820 0.192 0.000 1.858 166 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 166 A C 2.297 179.935 177.584 0.091 0.000 1.190 166 A CA 1.742 53.818 52.037 0.066 0.000 0.617 166 A CB -0.639 18.321 19.000 -0.066 0.000 0.827 166 A HN 0.249 nan 8.150 nan 0.000 0.443 167 K N -0.087 120.357 120.400 0.073 0.000 2.063 167 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 167 K C 1.922 178.583 176.600 0.102 0.000 1.048 167 K CA 1.385 57.724 56.287 0.087 0.000 0.928 167 K CB -0.786 31.750 32.500 0.060 0.000 0.713 167 K HN 0.591 nan 8.250 nan 0.000 0.442 168 L N -0.879 120.363 121.223 0.031 0.000 2.093 168 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 168 L C 2.473 179.321 176.870 -0.038 0.000 1.085 168 L CA 1.054 55.879 54.840 -0.025 0.000 0.755 168 L CB -0.545 41.452 42.059 -0.103 0.000 0.904 168 L HN 0.075 nan 8.230 nan 0.000 0.435 169 Y N 0.017 120.222 120.300 -0.158 0.000 2.224 169 Y HA -0.321 4.228 4.550 -0.001 0.000 0.289 169 Y C 2.861 178.769 175.900 0.013 0.000 1.146 169 Y CA 1.917 59.942 58.100 -0.126 0.000 1.182 169 Y CB -0.107 38.233 38.460 -0.200 0.000 0.983 169 Y HN 0.202 nan 8.280 nan 0.000 0.524 170 H N -0.004 119.157 119.070 0.151 0.000 2.353 170 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 170 H C 2.037 177.406 175.328 0.068 0.000 1.090 170 H CA 2.043 58.176 56.048 0.142 0.000 1.327 170 H CB 0.032 29.865 29.762 0.119 0.000 1.383 170 H HN 0.216 nan 8.280 nan 0.000 0.508 171 E N 0.429 120.644 120.200 0.025 0.000 2.110 171 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 171 E C 2.562 179.117 176.600 -0.075 0.000 0.988 171 E CA 0.774 57.151 56.400 -0.039 0.000 0.804 171 E CB -0.296 29.407 29.700 0.005 0.000 0.745 171 E HN 0.523 nan 8.360 nan 0.000 0.458 172 L N 0.856 122.022 121.223 -0.095 0.000 1.989 172 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 172 L C 2.373 179.229 176.870 -0.024 0.000 1.071 172 L CA 1.467 56.245 54.840 -0.104 0.000 0.749 172 L CB -0.386 41.523 42.059 -0.249 0.000 0.890 172 L HN 0.141 nan 8.230 nan 0.000 0.431 173 E N -0.386 119.809 120.200 -0.007 0.000 2.110 173 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 173 E C 2.189 178.749 176.600 -0.066 0.000 0.988 173 E CA 0.811 57.241 56.400 0.051 0.000 0.804 173 E CB -0.092 29.611 29.700 0.006 0.000 0.745 173 E HN 0.395 nan 8.360 nan 0.000 0.458 174 R N 0.262 120.663 120.500 -0.166 0.000 2.280 174 R HA -0.015 4.324 4.340 -0.001 0.000 0.207 174 R C 1.628 177.894 176.300 -0.056 0.000 1.043 174 R CA 0.675 56.683 56.100 -0.153 0.000 1.006 174 R CB 0.033 30.212 30.300 -0.202 0.000 0.885 174 R HN 0.067 nan 8.270 nan 0.000 0.467 175 G N 0.988 109.788 108.800 -0.000 0.000 3.424 175 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.263 175 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.263 175 G C 0.537 175.550 174.900 0.188 0.000 1.310 175 G CA -0.039 45.134 45.100 0.123 0.000 1.089 175 G HN 0.236 nan 8.290 nan 0.000 0.534 176 T N -2.727 111.856 114.554 0.048 0.000 3.308 176 T HA 0.195 4.544 4.350 -0.001 0.000 0.270 176 T C 0.065 174.701 174.700 -0.107 0.000 0.992 176 T CA -0.657 61.391 62.100 -0.087 0.000 0.931 176 T CB 0.422 69.057 68.868 -0.389 0.000 1.142 176 T HN 0.148 nan 8.240 nan 0.000 0.525 177 D N 2.227 122.657 120.400 0.049 0.000 2.472 177 D HA 0.057 4.696 4.640 -0.001 0.000 0.237 177 D C -1.444 174.919 176.300 0.104 0.000 1.141 177 D CA -1.451 52.535 54.000 -0.024 0.000 0.875 177 D CB 1.647 42.310 40.800 -0.230 0.000 1.192 177 D HN 0.035 nan 8.370 nan 0.000 0.450 178 P HA -0.110 nan 4.420 nan 0.000 0.220 178 P C 1.454 178.934 177.300 0.300 0.000 1.144 178 P CA 0.773 64.045 63.100 0.287 0.000 0.800 178 P CB 0.118 31.983 31.700 0.275 0.000 0.772 179 L N -1.522 119.794 121.223 0.156 0.000 2.447 179 L HA -0.164 4.176 4.340 -0.001 0.000 0.225 179 L C 2.254 179.282 176.870 0.264 0.000 1.148 179 L CA 0.823 55.726 54.840 0.106 0.000 0.808 179 L CB -0.856 41.180 42.059 -0.038 0.000 0.928 179 L HN 0.012 nan 8.230 nan 0.000 0.448 180 A N -0.616 122.441 122.820 0.394 0.000 2.024 180 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 180 A C 1.820 179.408 177.584 0.008 0.000 1.164 180 A CA 1.347 53.514 52.037 0.218 0.000 0.643 180 A CB -0.685 18.431 19.000 0.193 0.000 0.806 180 A HN 0.436 nan 8.150 nan 0.000 0.451 181 Y N -1.004 119.364 120.300 0.114 0.000 2.571 181 Y HA -0.017 4.532 4.550 -0.001 0.000 0.294 181 Y C 2.204 178.115 175.900 0.017 0.000 1.141 181 Y CA 0.886 59.017 58.100 0.051 0.000 1.308 181 Y CB -0.059 38.423 38.460 0.036 0.000 1.002 181 Y HN 0.143 nan 8.280 nan 0.000 0.551 182 V N -1.115 118.869 119.914 0.116 0.000 2.436 182 V HA -0.015 4.105 4.120 -0.001 0.000 0.240 182 V C 0.120 176.250 176.094 0.060 0.000 1.040 182 V CA 1.264 63.597 62.300 0.056 0.000 1.052 182 V CB 0.193 31.997 31.823 -0.031 0.000 0.707 182 V HN 0.200 nan 8.190 nan 0.000 0.469 183 D N -1.304 119.134 120.400 0.064 0.000 2.633 183 D HA 0.126 4.765 4.640 -0.001 0.000 0.198 183 D C -2.566 173.697 176.300 -0.062 0.000 1.273 183 D CA -0.774 53.249 54.000 0.039 0.000 0.830 183 D CB 2.173 43.034 40.800 0.102 0.000 1.771 183 D HN 0.029 nan 8.370 nan 0.000 0.547 184 P HA -0.009 nan 4.420 nan 0.000 0.242 184 P C 0.351 176.884 177.300 -1.278 0.000 1.197 184 P CA 0.542 63.096 63.100 -0.911 0.000 0.765 184 P CB -0.047 31.096 31.700 -0.929 0.000 0.936 185 Y N -0.766 119.365 120.300 -0.283 0.000 2.660 185 Y HA 0.284 4.833 4.550 -0.001 0.000 0.254 185 Y C 1.288 177.215 175.900 0.044 0.000 1.176 185 Y CA -0.721 57.283 58.100 -0.160 0.000 1.195 185 Y CB -0.234 38.164 38.460 -0.104 0.000 1.190 185 Y HN -0.230 nan 8.280 nan 0.000 0.535 186 L N 4.465 125.851 121.223 0.271 0.000 2.525 186 L HA 0.051 4.391 4.340 -0.001 0.000 0.278 186 L C -1.713 175.348 176.870 0.319 0.000 1.218 186 L CA -1.434 53.589 54.840 0.305 0.000 0.878 186 L CB 0.427 42.674 42.059 0.314 0.000 1.127 186 L HN 0.002 nan 8.230 nan 0.000 0.492 187 P HA 0.101 nan 4.420 nan 0.000 0.241 187 P C -0.670 176.686 177.300 0.093 0.000 1.760 187 P CA 0.246 63.429 63.100 0.139 0.000 1.081 187 P CB -0.560 31.197 31.700 0.095 0.000 1.975 188 I N -2.729 117.893 120.570 0.087 0.000 2.846 188 I HA 0.441 4.611 4.170 -0.001 0.000 0.307 188 I C 1.178 177.279 176.117 -0.027 0.000 1.053 188 I CA -1.181 60.098 61.300 -0.035 0.000 1.050 188 I CB 1.929 39.804 38.000 -0.208 0.000 1.239 188 I HN -0.244 nan 8.210 nan 0.000 0.439 189 E N 2.106 122.277 120.200 -0.048 0.000 2.070 189 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 189 E C 2.144 178.729 176.600 -0.025 0.000 1.004 189 E CA 2.294 58.680 56.400 -0.025 0.000 0.805 189 E CB -0.126 29.557 29.700 -0.029 0.000 0.744 189 E HN 0.874 nan 8.360 nan 0.000 0.451 190 S N 0.124 115.765 115.700 -0.099 0.000 2.382 190 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 190 S C 1.978 176.623 174.600 0.075 0.000 1.027 190 S CA 0.959 59.115 58.200 -0.073 0.000 0.991 190 S CB -0.503 62.590 63.200 -0.178 0.000 0.823 190 S HN 0.083 nan 8.310 nan 0.000 0.469 191 F N 2.202 122.132 119.950 -0.033 0.000 2.259 191 F HA 0.287 4.813 4.527 -0.001 0.000 0.298 191 F C 2.662 178.449 175.800 -0.022 0.000 1.088 191 F CA 0.115 58.090 58.000 -0.042 0.000 1.358 191 F CB -0.872 38.102 39.000 -0.044 0.000 1.040 191 F HN 0.241 nan 8.300 nan 0.000 0.505 192 R N 0.716 121.325 120.500 0.181 0.000 2.066 192 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 192 R C 2.335 178.677 176.300 0.070 0.000 1.131 192 R CA 1.257 57.420 56.100 0.105 0.000 0.955 192 R CB -0.093 30.251 30.300 0.073 0.000 0.851 192 R HN 0.155 nan 8.270 nan 0.000 0.432 193 R N 0.027 120.562 120.500 0.058 0.000 2.096 193 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 193 R C 2.507 178.825 176.300 0.030 0.000 1.127 193 R CA 1.433 57.554 56.100 0.036 0.000 0.968 193 R CB -0.451 29.864 30.300 0.024 0.000 0.861 193 R HN 0.265 nan 8.270 nan 0.000 0.440 194 R N 1.238 121.767 120.500 0.048 0.000 2.080 194 R HA -0.180 4.160 4.340 -0.001 0.000 0.236 194 R C 1.268 177.566 176.300 -0.002 0.000 1.137 194 R CA 2.194 58.306 56.100 0.020 0.000 0.943 194 R CB -0.194 30.134 30.300 0.047 0.000 0.846 194 R HN 0.166 nan 8.270 nan 0.000 0.431 195 D N 0.267 120.678 120.400 0.017 0.000 2.144 195 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 195 D C 1.918 178.223 176.300 0.010 0.000 0.984 195 D CA 0.934 54.941 54.000 0.013 0.000 0.834 195 D CB -0.177 40.645 40.800 0.036 0.000 0.955 195 D HN 0.281 nan 8.370 nan 0.000 0.465 196 E N 0.915 121.124 120.200 0.016 0.000 2.047 196 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 196 E C 2.151 178.751 176.600 -0.000 0.000 0.987 196 E CA 0.819 57.226 56.400 0.012 0.000 0.799 196 E CB -0.361 29.349 29.700 0.018 0.000 0.752 196 E HN 0.206 nan 8.360 nan 0.000 0.449 197 A N 1.397 124.211 122.820 -0.009 0.000 1.908 197 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 197 A C 2.245 179.798 177.584 -0.052 0.000 1.181 197 A CA 1.896 53.914 52.037 -0.031 0.000 0.627 197 A CB -0.543 18.433 19.000 -0.041 0.000 0.818 197 A HN 0.153 nan 8.150 nan 0.000 0.445 198 R N -0.443 120.028 120.500 -0.048 0.000 2.096 198 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 198 R C 1.701 177.988 176.300 -0.021 0.000 1.127 198 R CA 1.589 57.661 56.100 -0.048 0.000 0.968 198 R CB -0.253 30.025 30.300 -0.037 0.000 0.861 198 R HN 0.529 nan 8.270 nan 0.000 0.440 199 N N -0.224 118.471 118.700 -0.008 0.000 2.244 199 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 199 N C 1.622 177.138 175.510 0.009 0.000 1.016 199 N CA 1.357 54.410 53.050 0.005 0.000 0.866 199 N CB -0.384 38.109 38.487 0.009 0.000 0.980 199 N HN 0.385 nan 8.380 nan 0.000 0.430 200 G N 1.146 109.946 108.800 -0.001 0.000 2.402 200 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 200 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 200 G C 1.507 176.411 174.900 0.007 0.000 1.162 200 G CA 0.278 45.381 45.100 0.005 0.000 0.777 200 G HN 0.130 nan 8.290 nan 0.000 0.539 201 L N 0.713 121.918 121.223 -0.031 0.000 2.046 201 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 201 L C 3.158 180.077 176.870 0.081 0.000 1.077 201 L CA 0.871 55.690 54.840 -0.035 0.000 0.747 201 L CB -0.943 41.044 42.059 -0.120 0.000 0.896 201 L HN 0.115 nan 8.230 nan 0.000 0.432 202 V N -0.311 119.637 119.914 0.056 0.000 2.343 202 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 202 V C 2.718 178.861 176.094 0.080 0.000 1.051 202 V CA 1.513 63.853 62.300 0.066 0.000 1.036 202 V CB -1.153 30.690 31.823 0.033 0.000 0.654 202 V HN 0.498 nan 8.190 nan 0.000 0.451 203 A N -0.281 122.580 122.820 0.068 0.000 1.902 203 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 203 A C 2.220 179.866 177.584 0.103 0.000 1.181 203 A CA 1.652 53.732 52.037 0.071 0.000 0.623 203 A CB -0.502 18.530 19.000 0.054 0.000 0.818 203 A HN 0.496 nan 8.150 nan 0.000 0.443 204 L N -0.533 120.770 121.223 0.133 0.000 2.046 204 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 204 L C 2.518 179.525 176.870 0.229 0.000 1.077 204 L CA 1.186 56.136 54.840 0.183 0.000 0.747 204 L CB -0.572 41.639 42.059 0.252 0.000 0.896 204 L HN 0.262 nan 8.230 nan 0.000 0.432 205 V N -0.099 119.977 119.914 0.271 0.000 2.358 205 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 205 V C 2.733 178.940 176.094 0.189 0.000 1.047 205 V CA 1.630 64.113 62.300 0.305 0.000 1.035 205 V CB -0.752 31.239 31.823 0.279 0.000 0.658 205 V HN 0.460 nan 8.190 nan 0.000 0.452 206 A N -0.058 122.839 122.820 0.128 0.000 1.902 206 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 206 A C 2.018 179.657 177.584 0.092 0.000 1.181 206 A CA 2.023 54.113 52.037 0.089 0.000 0.623 206 A CB -0.612 18.426 19.000 0.064 0.000 0.818 206 A HN 0.542 nan 8.150 nan 0.000 0.443 207 D N 0.058 120.518 120.400 0.099 0.000 2.117 207 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 207 D C 1.896 178.254 176.300 0.097 0.000 0.987 207 D CA 1.312 55.364 54.000 0.086 0.000 0.829 207 D CB -0.333 40.516 40.800 0.083 0.000 0.961 207 D HN 0.540 nan 8.370 nan 0.000 0.460 208 I N 0.535 121.185 120.570 0.133 0.000 2.226 208 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 208 I C 2.540 178.741 176.117 0.140 0.000 1.100 208 I CA 0.779 62.169 61.300 0.149 0.000 1.374 208 I CB -0.177 37.965 38.000 0.237 0.000 1.057 208 I HN -0.042 nan 8.210 nan 0.000 0.413 209 M N 0.277 119.959 119.600 0.136 0.000 2.086 209 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 209 M C 2.034 178.380 176.300 0.077 0.000 1.067 209 M CA 1.739 57.101 55.300 0.104 0.000 1.116 209 M CB -0.576 32.074 32.600 0.083 0.000 1.348 209 M HN 0.261 nan 8.290 nan 0.000 0.407 210 N N 0.437 119.178 118.700 0.069 0.000 2.166 210 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 210 N C 1.809 177.350 175.510 0.051 0.000 1.019 210 N CA 1.716 54.797 53.050 0.053 0.000 0.856 210 N CB -0.705 37.810 38.487 0.047 0.000 0.993 210 N HN 0.458 nan 8.380 nan 0.000 0.426 211 G N 1.328 110.163 108.800 0.058 0.000 2.422 211 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 211 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 211 G C 1.712 176.642 174.900 0.051 0.000 1.146 211 G CA 0.285 45.416 45.100 0.051 0.000 0.769 211 G HN 0.301 nan 8.290 nan 0.000 0.547 212 R N -0.300 120.238 120.500 0.063 0.000 2.115 212 R HA 0.096 4.435 4.340 -0.001 0.000 0.226 212 R C 2.390 178.719 176.300 0.049 0.000 1.100 212 R CA 0.461 56.597 56.100 0.060 0.000 0.980 212 R CB -0.202 30.145 30.300 0.078 0.000 0.875 212 R HN 0.283 nan 8.270 nan 0.000 0.445 213 I N 0.900 121.497 120.570 0.046 0.000 2.202 213 I HA -0.179 3.991 4.170 -0.001 0.000 0.242 213 I C 2.535 178.670 176.117 0.030 0.000 1.091 213 I CA 1.246 62.567 61.300 0.037 0.000 1.368 213 I CB -1.339 36.681 38.000 0.034 0.000 1.058 213 I HN 0.100 nan 8.210 nan 0.000 0.410 214 A N 0.505 123.343 122.820 0.031 0.000 1.877 214 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 214 A C 1.358 178.956 177.584 0.024 0.000 1.186 214 A CA 1.789 53.842 52.037 0.025 0.000 0.620 214 A CB -0.513 18.502 19.000 0.026 0.000 0.822 214 A HN 0.483 nan 8.150 nan 0.000 0.443 215 N N -0.100 118.616 118.700 0.027 0.000 2.716 215 N HA 0.311 5.051 4.740 -0.001 0.000 0.253 215 N C -2.965 172.561 175.510 0.028 0.000 1.170 215 N CA -2.011 51.054 53.050 0.024 0.000 0.807 215 N CB 1.145 39.645 38.487 0.022 0.000 1.183 215 N HN 0.145 nan 8.380 nan 0.000 0.524 216 P HA 0.230 nan 4.420 nan 0.000 0.271 216 P C -2.429 174.888 177.300 0.028 0.000 1.233 216 P CA -0.696 62.422 63.100 0.030 0.000 0.789 216 P CB -0.220 31.497 31.700 0.028 0.000 0.951 217 P HA 0.174 nan 4.420 nan 0.000 0.269 217 P C 0.065 177.377 177.300 0.021 0.000 1.209 217 P CA 0.395 63.511 63.100 0.027 0.000 0.776 217 P CB -0.034 31.684 31.700 0.031 0.000 0.876 224 D N 0.807 121.235 120.400 0.045 0.000 2.758 224 D HA 0.238 4.877 4.640 -0.001 0.000 0.262 224 D C 0.870 177.190 176.300 0.035 0.000 1.113 224 D CA -0.918 53.102 54.000 0.033 0.000 1.114 224 D CB 0.431 41.250 40.800 0.031 0.000 1.363 224 D HN 0.448 nan 8.370 nan 0.000 0.617 225 M N -0.634 118.971 119.600 0.007 0.000 2.108 225 M HA -0.109 4.371 4.480 -0.001 0.000 0.261 225 M C 1.679 178.033 176.300 0.090 0.000 1.066 225 M CA 1.412 56.734 55.300 0.037 0.000 1.107 225 M CB -0.206 32.384 32.600 -0.015 0.000 1.356 225 M HN 0.434 nan 8.290 nan 0.000 0.406 226 L N 0.785 122.058 121.223 0.083 0.000 2.083 226 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 226 L C 1.735 178.663 176.870 0.098 0.000 1.083 226 L CA 1.999 56.919 54.840 0.134 0.000 0.752 226 L CB -0.906 41.228 42.059 0.126 0.000 0.899 226 L HN 0.302 nan 8.230 nan 0.000 0.433 227 D N -0.787 119.665 120.400 0.086 0.000 2.117 227 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 227 D C 2.300 178.648 176.300 0.080 0.000 0.987 227 D CA 1.695 55.742 54.000 0.078 0.000 0.829 227 D CB -0.171 40.669 40.800 0.066 0.000 0.961 227 D HN 0.303 nan 8.370 nan 0.000 0.460 228 V N 1.464 121.430 119.914 0.087 0.000 2.261 228 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 228 V C 2.732 178.907 176.094 0.134 0.000 1.047 228 V CA 1.249 63.612 62.300 0.104 0.000 1.015 228 V CB -0.595 31.297 31.823 0.115 0.000 0.642 228 V HN 0.174 nan 8.190 nan 0.000 0.446 229 L N -0.645 120.657 121.223 0.132 0.000 2.046 229 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 229 L C 2.403 179.386 176.870 0.188 0.000 1.077 229 L CA 1.657 56.594 54.840 0.162 0.000 0.747 229 L CB -0.599 41.456 42.059 -0.008 0.000 0.896 229 L HN 0.261 nan 8.230 nan 0.000 0.432 230 I N 0.124 120.761 120.570 0.111 0.000 2.286 230 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 230 I C 2.598 178.757 176.117 0.070 0.000 1.115 230 I CA 1.205 62.556 61.300 0.085 0.000 1.392 230 I CB -0.365 37.677 38.000 0.070 0.000 1.065 230 I HN 0.221 nan 8.210 nan 0.000 0.418 231 A N 0.210 123.075 122.820 0.074 0.000 2.167 231 A HA 0.092 4.411 4.320 -0.001 0.000 0.214 231 A C 1.080 178.689 177.584 0.041 0.000 1.151 231 A CA 0.189 52.258 52.037 0.052 0.000 0.735 231 A CB -0.362 18.670 19.000 0.054 0.000 0.802 231 A HN 0.145 nan 8.150 nan 0.000 0.467 232 V N 2.101 122.052 119.914 0.062 0.000 2.508 232 V HA 0.261 4.380 4.120 -0.001 0.000 0.281 232 V C 0.177 176.209 176.094 -0.105 0.000 1.041 232 V CA 0.002 62.308 62.300 0.010 0.000 1.016 232 V CB 0.512 32.384 31.823 0.083 0.000 0.984 232 V HN 0.636 nan 8.190 nan 0.000 0.478 233 K N 4.001 124.338 120.400 -0.105 0.000 2.482 233 K HA 0.903 5.223 4.320 -0.001 0.000 0.257 233 K C -0.465 176.059 176.600 -0.127 0.000 0.969 233 K CA -0.809 55.401 56.287 -0.127 0.000 0.842 233 K CB 2.401 34.859 32.500 -0.071 0.000 1.359 233 K HN 0.541 nan 8.250 nan 0.000 0.441 234 A N 1.325 124.065 122.820 -0.133 0.000 2.250 234 A HA 0.185 4.504 4.320 -0.001 0.000 0.283 234 A C 0.847 178.391 177.584 -0.067 0.000 1.206 234 A CA -0.210 51.763 52.037 -0.107 0.000 0.840 234 A CB -0.060 18.872 19.000 -0.113 0.000 1.220 234 A HN 0.928 nan 8.150 nan 0.000 0.505 235 E N -0.699 119.469 120.200 -0.052 0.000 2.019 235 E HA -0.252 4.098 4.350 -0.001 0.000 0.208 235 E C 1.880 178.461 176.600 -0.033 0.000 1.030 235 E CA 2.014 58.393 56.400 -0.036 0.000 0.856 235 E CB -0.646 29.036 29.700 -0.030 0.000 0.781 235 E HN 0.818 nan 8.360 nan 0.000 0.471 236 T N -1.287 113.247 114.554 -0.034 0.000 2.795 236 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 236 T C 1.407 176.090 174.700 -0.029 0.000 1.056 236 T CA 2.207 64.290 62.100 -0.029 0.000 1.141 236 T CB -0.546 68.304 68.868 -0.030 0.000 0.840 236 T HN 0.588 nan 8.240 nan 0.000 0.493 237 G N -0.130 108.649 108.800 -0.036 0.000 2.195 237 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.224 237 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.224 237 G C 0.347 175.224 174.900 -0.038 0.000 0.990 237 G CA 0.605 45.686 45.100 -0.033 0.000 0.639 237 G HN 1.219 nan 8.290 nan 0.000 0.514 238 T N 0.233 114.760 114.554 -0.046 0.000 2.918 238 T HA 0.538 4.888 4.350 -0.001 0.000 0.302 238 T C -2.199 172.457 174.700 -0.073 0.000 1.045 238 T CA -1.120 60.950 62.100 -0.050 0.000 1.114 238 T CB 1.544 70.383 68.868 -0.048 0.000 0.965 238 T HN 0.072 nan 8.240 nan 0.000 0.540 239 P HA 0.143 nan 4.420 nan 0.000 0.261 239 P C 0.604 177.807 177.300 -0.162 0.000 1.183 239 P CA -0.296 62.752 63.100 -0.087 0.000 0.761 239 P CB 0.511 32.185 31.700 -0.042 0.000 0.785 240 R N 4.193 124.516 120.500 -0.294 0.000 2.075 240 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 240 R C 0.059 175.978 176.300 -0.634 0.000 1.126 240 R CA 1.596 57.358 56.100 -0.564 0.000 0.963 240 R CB -0.474 29.273 30.300 -0.921 0.000 0.858 240 R HN 0.337 nan 8.270 nan 0.000 0.435 241 F N 0.507 120.408 119.950 -0.082 0.000 2.458 241 F HA 0.401 4.927 4.527 -0.001 0.000 0.336 241 F C 0.509 176.251 175.800 -0.097 0.000 1.114 241 F CA -1.120 56.813 58.000 -0.112 0.000 0.987 241 F CB 1.574 40.474 39.000 -0.166 0.000 1.130 241 F HN -0.012 nan 8.300 nan 0.000 0.458 242 S N 1.266 117.025 115.700 0.098 0.000 2.645 242 S HA 0.605 5.074 4.470 -0.001 0.000 0.266 242 S C 1.111 175.710 174.600 -0.001 0.000 1.258 242 S CA -0.244 57.974 58.200 0.030 0.000 0.990 242 S CB 1.417 64.624 63.200 0.013 0.000 0.967 242 S HN 0.805 nan 8.310 nan 0.000 0.556 243 A N 0.425 123.240 122.820 -0.008 0.000 1.972 243 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 243 A C 1.908 179.462 177.584 -0.050 0.000 1.169 243 A CA 1.690 53.711 52.037 -0.027 0.000 0.635 243 A CB -1.087 17.920 19.000 0.012 0.000 0.810 243 A HN 0.999 nan 8.150 nan 0.000 0.446 244 D N -0.415 119.967 120.400 -0.031 0.000 2.117 244 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 244 D C 1.767 178.025 176.300 -0.070 0.000 0.982 244 D CA 1.471 55.451 54.000 -0.033 0.000 0.828 244 D CB -0.036 40.756 40.800 -0.015 0.000 0.967 244 D HN 0.654 nan 8.370 nan 0.000 0.464 245 E N 0.154 120.305 120.200 -0.081 0.000 2.047 245 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 245 E C 2.483 178.915 176.600 -0.280 0.000 0.987 245 E CA 0.606 56.926 56.400 -0.133 0.000 0.799 245 E CB 0.074 29.738 29.700 -0.061 0.000 0.752 245 E HN 0.382 nan 8.360 nan 0.000 0.449 246 I N 1.071 121.433 120.570 -0.348 0.000 2.179 246 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 246 I C 2.429 178.110 176.117 -0.727 0.000 1.088 246 I CA 1.187 62.100 61.300 -0.645 0.000 1.357 246 I CB -0.412 37.205 38.000 -0.639 0.000 1.051 246 I HN 0.096 nan 8.210 nan 0.000 0.409 247 T N 0.510 114.836 114.554 -0.379 0.000 2.746 247 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 247 T C 1.951 176.632 174.700 -0.032 0.000 1.039 247 T CA 1.489 63.512 62.100 -0.129 0.000 1.142 247 T CB -0.804 68.074 68.868 0.016 0.000 0.866 247 T HN 0.595 nan 8.240 nan 0.000 0.444 248 G N 1.226 109.981 108.800 -0.075 0.000 2.446 248 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 248 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 248 G C 1.562 176.441 174.900 -0.034 0.000 1.168 248 G CA 1.126 46.215 45.100 -0.018 0.000 0.771 248 G HN 0.471 nan 8.290 nan 0.000 0.551 249 M N -0.668 118.848 119.600 -0.140 0.000 2.099 249 M HA 0.039 4.519 4.480 -0.001 0.000 0.262 249 M C 2.288 178.652 176.300 0.107 0.000 1.067 249 M CA 1.397 56.630 55.300 -0.112 0.000 1.124 249 M CB -0.159 32.304 32.600 -0.229 0.000 1.353 249 M HN 0.144 nan 8.290 nan 0.000 0.410 250 F N 1.045 120.967 119.950 -0.048 0.000 2.126 250 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 250 F C 2.279 178.190 175.800 0.185 0.000 1.096 250 F CA 1.176 59.193 58.000 0.027 0.000 1.255 250 F CB -1.353 37.682 39.000 0.057 0.000 0.997 250 F HN 0.204 nan 8.300 nan 0.000 0.479 251 I N -0.833 120.010 120.570 0.455 0.000 2.163 251 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 251 I C 2.714 179.120 176.117 0.482 0.000 1.085 251 I CA 1.733 63.349 61.300 0.526 0.000 1.347 251 I CB -0.683 37.527 38.000 0.350 0.000 1.044 251 I HN 0.111 nan 8.210 nan 0.000 0.408 252 S N 0.632 116.440 115.700 0.180 0.000 2.370 252 S HA -0.209 4.261 4.470 -0.001 0.000 0.226 252 S C 2.120 176.709 174.600 -0.017 0.000 1.033 252 S CA 1.480 59.552 58.200 -0.213 0.000 1.011 252 S CB -0.189 62.589 63.200 -0.704 0.000 0.852 252 S HN 0.283 nan 8.310 nan 0.000 0.457 253 M N 0.102 119.694 119.600 -0.015 0.000 2.159 253 M HA -0.005 4.474 4.480 -0.001 0.000 0.263 253 M C 2.119 178.393 176.300 -0.043 0.000 1.063 253 M CA 1.485 56.681 55.300 -0.173 0.000 1.110 253 M CB -0.285 32.218 32.600 -0.163 0.000 1.374 253 M HN 0.376 nan 8.290 nan 0.000 0.411 254 M N -1.842 117.860 119.600 0.169 0.000 2.509 254 M HA 0.019 4.498 4.480 -0.001 0.000 0.250 254 M C 1.697 178.205 176.300 0.346 0.000 1.132 254 M CA 0.510 55.917 55.300 0.178 0.000 1.080 254 M CB -0.077 32.559 32.600 0.060 0.000 1.408 254 M HN 0.127 nan 8.290 nan 0.000 0.484 255 F N 1.679 121.902 119.950 0.454 0.000 2.075 255 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 255 F C 2.482 178.535 175.800 0.422 0.000 1.113 255 F CA 1.955 60.291 58.000 0.559 0.000 1.218 255 F CB -0.250 39.123 39.000 0.623 0.000 0.984 255 F HN 0.105 nan 8.300 nan 0.000 0.472 256 A N -0.430 122.734 122.820 0.573 0.000 1.978 256 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 256 A C 2.228 179.870 177.584 0.096 0.000 1.170 256 A CA 1.766 54.001 52.037 0.331 0.000 0.636 256 A CB -1.574 17.557 19.000 0.219 0.000 0.810 256 A HN 0.503 nan 8.150 nan 0.000 0.448 257 G N -3.030 105.839 108.800 0.116 0.000 3.126 257 G HA2 0.245 4.205 3.960 -0.001 0.000 0.224 257 G HA3 0.245 4.205 3.960 -0.001 0.000 0.224 257 G C 1.014 175.919 174.900 0.007 0.000 1.142 257 G CA 0.766 45.891 45.100 0.042 0.000 0.759 257 G HN 0.660 nan 8.290 nan 0.000 0.550 258 H N 1.299 120.301 119.070 -0.113 0.000 2.268 258 H HA -0.047 4.509 4.556 -0.001 0.000 0.313 258 H C 2.486 177.750 175.328 -0.106 0.000 1.056 258 H CA 1.891 57.867 56.048 -0.120 0.000 1.369 258 H CB -0.415 29.248 29.762 -0.166 0.000 1.422 258 H HN 0.431 nan 8.280 nan 0.000 0.520 259 H N -0.874 118.050 119.070 -0.243 0.000 2.457 259 H HA -0.081 4.475 4.556 -0.001 0.000 0.297 259 H C 1.941 177.196 175.328 -0.122 0.000 1.092 259 H CA 2.112 58.026 56.048 -0.222 0.000 1.309 259 H CB -0.946 28.756 29.762 -0.100 0.000 1.382 259 H HN 0.473 nan 8.280 nan 0.000 0.535 260 T N -2.225 111.925 114.554 -0.673 0.000 2.701 260 T HA -0.113 4.237 4.350 -0.001 0.000 0.263 260 T C 2.219 176.830 174.700 -0.150 0.000 1.040 260 T CA 1.220 63.105 62.100 -0.358 0.000 1.147 260 T CB -0.762 67.912 68.868 -0.325 0.000 0.865 260 T HN 0.378 nan 8.240 nan 0.000 0.426 261 S N 1.364 116.986 115.700 -0.131 0.000 2.383 261 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 261 S C 2.382 176.916 174.600 -0.109 0.000 1.026 261 S CA 1.048 59.211 58.200 -0.062 0.000 0.981 261 S CB -0.617 62.587 63.200 0.007 0.000 0.818 261 S HN 0.633 nan 8.310 nan 0.000 0.472 262 S N 1.432 117.027 115.700 -0.176 0.000 2.351 262 S HA -0.096 4.373 4.470 -0.001 0.000 0.220 262 S C 2.141 176.684 174.600 -0.096 0.000 1.035 262 S CA 1.716 59.828 58.200 -0.147 0.000 1.031 262 S CB -0.985 62.055 63.200 -0.266 0.000 0.928 262 S HN 0.575 nan 8.310 nan 0.000 0.433 263 G N 0.071 108.852 108.800 -0.031 0.000 2.421 263 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 263 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 263 G C 1.534 176.497 174.900 0.105 0.000 1.171 263 G CA 1.516 46.662 45.100 0.077 0.000 0.775 263 G HN 0.571 nan 8.290 nan 0.000 0.543 264 T N 1.513 116.089 114.554 0.038 0.000 2.833 264 T HA 0.036 4.385 4.350 -0.001 0.000 0.269 264 T C 2.761 177.425 174.700 -0.061 0.000 1.054 264 T CA 1.421 63.538 62.100 0.027 0.000 1.135 264 T CB -0.266 68.589 68.868 -0.021 0.000 0.869 264 T HN 0.384 nan 8.240 nan 0.000 0.466 265 A N 1.189 123.880 122.820 -0.215 0.000 1.898 265 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 265 A C 2.615 179.809 177.584 -0.651 0.000 1.181 265 A CA 1.749 53.518 52.037 -0.447 0.000 0.620 265 A CB -0.796 17.645 19.000 -0.933 0.000 0.819 265 A HN 0.430 nan 8.150 nan 0.000 0.442 266 S N -1.213 114.114 115.700 -0.621 0.000 2.356 266 S HA -0.211 4.259 4.470 -0.001 0.000 0.223 266 S C 1.606 175.994 174.600 -0.353 0.000 1.032 266 S CA 1.469 59.449 58.200 -0.366 0.000 1.005 266 S CB -0.532 62.515 63.200 -0.255 0.000 0.867 266 S HN 0.773 nan 8.310 nan 0.000 0.449 267 W N 1.763 122.940 121.300 -0.206 0.000 2.402 267 W HA -0.074 4.586 4.660 -0.001 0.000 0.286 267 W C 2.705 179.099 176.519 -0.208 0.000 1.221 267 W CA 1.023 58.221 57.345 -0.244 0.000 1.257 267 W CB -0.860 28.442 29.460 -0.264 0.000 1.120 267 W HN 0.208 nan 8.180 nan 0.000 0.551 268 T N 0.837 115.377 114.554 -0.023 0.000 2.746 268 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 268 T C 1.718 176.246 174.700 -0.287 0.000 1.039 268 T CA 1.425 63.406 62.100 -0.198 0.000 1.142 268 T CB -0.599 67.978 68.868 -0.484 0.000 0.866 268 T HN -0.032 nan 8.240 nan 0.000 0.444 269 L N 0.840 121.942 121.223 -0.203 0.000 2.056 269 L HA 0.122 4.462 4.340 -0.001 0.000 0.207 269 L C 2.125 178.852 176.870 -0.239 0.000 1.078 269 L CA 1.366 56.114 54.840 -0.154 0.000 0.749 269 L CB -0.602 41.471 42.059 0.024 0.000 0.901 269 L HN 0.273 nan 8.230 nan 0.000 0.433 270 I N -0.567 119.834 120.570 -0.282 0.000 2.163 270 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 270 I C 2.343 178.311 176.117 -0.247 0.000 1.085 270 I CA 1.180 62.248 61.300 -0.388 0.000 1.347 270 I CB -0.424 37.262 38.000 -0.523 0.000 1.044 270 I HN 0.283 nan 8.210 nan 0.000 0.408 271 E N 0.629 120.735 120.200 -0.157 0.000 2.150 271 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 271 E C 2.336 178.761 176.600 -0.291 0.000 0.985 271 E CA 0.966 57.208 56.400 -0.263 0.000 0.814 271 E CB -0.203 29.276 29.700 -0.368 0.000 0.752 271 E HN 0.516 nan 8.360 nan 0.000 0.466 272 L N -0.017 121.066 121.223 -0.234 0.000 2.056 272 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 272 L C 2.586 179.428 176.870 -0.047 0.000 1.078 272 L CA 1.004 55.724 54.840 -0.201 0.000 0.749 272 L CB -0.308 41.456 42.059 -0.492 0.000 0.901 272 L HN 0.141 nan 8.230 nan 0.000 0.433 273 M N -1.176 118.379 119.600 -0.075 0.000 2.229 273 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 273 M C 2.294 178.578 176.300 -0.026 0.000 1.063 273 M CA 1.484 56.827 55.300 0.072 0.000 1.114 273 M CB -0.343 32.254 32.600 -0.005 0.000 1.387 273 M HN 0.118 nan 8.290 nan 0.000 0.420 274 R N -0.579 119.815 120.500 -0.177 0.000 2.189 274 R HA -0.031 4.309 4.340 -0.001 0.000 0.218 274 R C 0.153 176.101 176.300 -0.587 0.000 1.074 274 R CA 0.728 56.610 56.100 -0.363 0.000 0.991 274 R CB 0.080 30.101 30.300 -0.467 0.000 0.883 274 R HN 0.419 nan 8.270 nan 0.000 0.457 275 H N -0.342 118.694 119.070 -0.057 0.000 2.541 275 H HA 0.240 4.795 4.556 -0.001 0.000 0.246 275 H C 0.255 175.663 175.328 0.133 0.000 1.341 275 H CA -0.282 55.786 56.048 0.034 0.000 1.469 275 H CB 0.789 30.560 29.762 0.016 0.000 1.472 275 H HN 0.037 nan 8.280 nan 0.000 0.503 276 R N 0.625 121.238 120.500 0.187 0.000 2.200 276 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 276 R C 1.422 177.834 176.300 0.187 0.000 1.127 276 R CA 1.569 57.786 56.100 0.195 0.000 0.989 276 R CB 0.176 30.528 30.300 0.086 0.000 0.869 276 R HN 0.564 nan 8.270 nan 0.000 0.459 277 D N 0.467 120.980 120.400 0.190 0.000 2.149 277 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 277 D C 1.666 178.082 176.300 0.195 0.000 0.972 277 D CA 1.241 55.338 54.000 0.161 0.000 0.835 277 D CB -0.189 40.699 40.800 0.146 0.000 0.966 277 D HN 0.183 nan 8.370 nan 0.000 0.476 278 A N -0.070 122.907 122.820 0.262 0.000 1.929 278 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 278 A C 2.165 179.922 177.584 0.288 0.000 1.176 278 A CA 0.794 52.991 52.037 0.267 0.000 0.628 278 A CB -1.023 18.203 19.000 0.378 0.000 0.816 278 A HN 0.250 nan 8.150 nan 0.000 0.444 279 Y N 0.901 121.287 120.300 0.143 0.000 2.114 279 Y HA -0.145 4.405 4.550 -0.001 0.000 0.284 279 Y C 2.727 178.692 175.900 0.108 0.000 1.143 279 Y CA 0.946 59.117 58.100 0.119 0.000 1.135 279 Y CB -1.024 37.502 38.460 0.109 0.000 0.980 279 Y HN 0.310 nan 8.280 nan 0.000 0.499 280 A N 0.202 123.167 122.820 0.242 0.000 1.940 280 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 280 A C 2.500 180.166 177.584 0.137 0.000 1.176 280 A CA 2.062 54.166 52.037 0.112 0.000 0.631 280 A CB -1.362 17.669 19.000 0.052 0.000 0.814 280 A HN 0.546 nan 8.150 nan 0.000 0.446 281 A N -0.553 122.358 122.820 0.151 0.000 1.877 281 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 281 A C 2.224 179.888 177.584 0.133 0.000 1.186 281 A CA 1.765 53.875 52.037 0.122 0.000 0.620 281 A CB -0.973 18.095 19.000 0.112 0.000 0.822 281 A HN 0.400 nan 8.150 nan 0.000 0.443 282 V N 0.705 120.722 119.914 0.172 0.000 2.343 282 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 282 V C 2.461 178.665 176.094 0.183 0.000 1.051 282 V CA 1.758 64.157 62.300 0.165 0.000 1.036 282 V CB -0.713 31.207 31.823 0.162 0.000 0.654 282 V HN 0.500 nan 8.190 nan 0.000 0.451 283 I N 0.389 121.096 120.570 0.228 0.000 2.127 283 I HA -0.218 3.951 4.170 -0.001 0.000 0.241 283 I C 2.357 178.552 176.117 0.130 0.000 1.075 283 I CA 1.802 63.219 61.300 0.196 0.000 1.334 283 I CB -1.466 36.638 38.000 0.172 0.000 1.040 283 I HN 0.335 nan 8.210 nan 0.000 0.405 284 D N 0.512 120.975 120.400 0.105 0.000 2.133 284 D HA -0.241 4.399 4.640 -0.001 0.000 0.195 284 D C 2.110 178.459 176.300 0.082 0.000 0.997 284 D CA 1.386 55.433 54.000 0.079 0.000 0.840 284 D CB -0.254 40.586 40.800 0.066 0.000 0.947 284 D HN 0.483 nan 8.370 nan 0.000 0.452 285 E N 0.265 120.519 120.200 0.090 0.000 2.038 285 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 285 E C 2.300 178.959 176.600 0.097 0.000 1.000 285 E CA 0.697 57.147 56.400 0.082 0.000 0.803 285 E CB -0.137 29.613 29.700 0.083 0.000 0.750 285 E HN 0.217 nan 8.360 nan 0.000 0.448 286 L N 0.997 122.301 121.223 0.135 0.000 2.017 286 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 286 L C 2.377 179.365 176.870 0.196 0.000 1.073 286 L CA 1.352 56.310 54.840 0.197 0.000 0.745 286 L CB -0.528 41.636 42.059 0.176 0.000 0.894 286 L HN 0.178 nan 8.230 nan 0.000 0.432 287 D N -0.221 120.254 120.400 0.125 0.000 2.123 287 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 287 D C 2.031 178.389 176.300 0.096 0.000 0.992 287 D CA 1.367 55.427 54.000 0.100 0.000 0.833 287 D CB -0.014 40.828 40.800 0.070 0.000 0.954 287 D HN 0.407 nan 8.370 nan 0.000 0.455 288 E N 0.020 120.266 120.200 0.076 0.000 2.028 288 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 288 E C 2.237 178.856 176.600 0.031 0.000 0.988 288 E CA 0.368 56.800 56.400 0.053 0.000 0.799 288 E CB 0.074 29.801 29.700 0.045 0.000 0.755 288 E HN 0.050 nan 8.360 nan 0.000 0.447 289 L N 0.260 121.479 121.223 -0.008 0.000 1.989 289 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 289 L C 2.245 178.928 176.870 -0.312 0.000 1.071 289 L CA 1.761 56.502 54.840 -0.166 0.000 0.749 289 L CB -1.241 40.633 42.059 -0.308 0.000 0.890 289 L HN 0.345 nan 8.230 nan 0.000 0.431 290 Y N 0.005 120.158 120.300 -0.245 0.000 2.680 290 Y HA -0.052 4.497 4.550 -0.001 0.000 0.303 290 Y C 2.301 178.203 175.900 0.003 0.000 1.166 290 Y CA 0.664 58.684 58.100 -0.133 0.000 1.344 290 Y CB -0.666 37.749 38.460 -0.075 0.000 1.002 290 Y HN 0.174 nan 8.280 nan 0.000 0.537 291 G N -0.183 108.678 108.800 0.103 0.000 2.679 291 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.212 291 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.212 291 G C 1.076 176.020 174.900 0.073 0.000 1.137 291 G CA 0.812 45.962 45.100 0.085 0.000 0.787 291 G HN 0.479 nan 8.290 nan 0.000 0.534 292 D N -0.620 119.833 120.400 0.088 0.000 2.349 292 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 292 D C 1.787 178.116 176.300 0.048 0.000 1.029 292 D CA 0.559 54.600 54.000 0.069 0.000 0.879 292 D CB -0.547 40.309 40.800 0.092 0.000 0.906 292 D HN 0.365 nan 8.370 nan 0.000 0.528 293 G N 0.184 109.039 108.800 0.091 0.000 2.184 293 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.264 293 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.264 293 G C 0.262 175.197 174.900 0.058 0.000 0.975 293 G CA -0.051 45.093 45.100 0.073 0.000 0.642 293 G HN 0.336 nan 8.290 nan 0.000 0.536 294 R N 1.050 121.583 120.500 0.055 0.000 2.531 294 R HA 0.555 4.894 4.340 -0.001 0.000 0.273 294 R C 1.178 177.600 176.300 0.204 0.000 1.070 294 R CA 0.296 56.356 56.100 -0.066 0.000 1.112 294 R CB 0.892 30.874 30.300 -0.530 0.000 1.049 294 R HN 0.659 nan 8.270 nan 0.000 0.508 295 S N -0.268 115.534 115.700 0.169 0.000 2.608 295 S HA 0.053 4.522 4.470 -0.001 0.000 0.261 295 S C 1.504 176.365 174.600 0.434 0.000 1.314 295 S CA -0.789 57.582 58.200 0.284 0.000 0.992 295 S CB 0.655 63.955 63.200 0.165 0.000 0.935 295 S HN 0.270 nan 8.310 nan 0.000 0.564 296 V N 1.845 122.023 119.914 0.439 0.000 2.407 296 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 296 V C 2.961 179.215 176.094 0.266 0.000 1.055 296 V CA 2.272 64.839 62.300 0.445 0.000 1.049 296 V CB -1.560 30.423 31.823 0.267 0.000 0.662 296 V HN 1.081 nan 8.190 nan 0.000 0.455 297 S N -0.403 115.411 115.700 0.190 0.000 2.465 297 S HA -0.219 4.251 4.470 -0.001 0.000 0.241 297 S C 1.777 176.450 174.600 0.121 0.000 1.000 297 S CA 1.770 60.044 58.200 0.123 0.000 0.964 297 S CB -0.591 62.666 63.200 0.096 0.000 0.763 297 S HN 0.625 nan 8.310 nan 0.000 0.512 298 F N 2.051 121.987 119.950 -0.024 0.000 2.243 298 F HA 0.226 4.753 4.527 -0.000 0.000 0.287 298 F C 2.539 178.229 175.800 -0.184 0.000 1.067 298 F CA 1.004 58.919 58.000 -0.141 0.000 1.304 298 F CB -0.322 38.525 39.000 -0.254 0.000 1.087 298 F HN 0.138 nan 8.300 nan 0.000 0.513 299 H N 0.090 119.129 119.070 -0.052 0.000 2.457 299 H HA 0.105 4.660 4.556 -0.001 0.000 0.294 299 H C 2.212 177.461 175.328 -0.131 0.000 1.064 299 H CA 1.110 57.025 56.048 -0.221 0.000 1.330 299 H CB -0.478 29.067 29.762 -0.361 0.000 1.395 299 H HN 0.408 nan 8.280 nan 0.000 0.541 300 A N 0.525 123.397 122.820 0.086 0.000 2.119 300 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 300 A C 1.936 179.501 177.584 -0.031 0.000 1.153 300 A CA 0.701 52.775 52.037 0.061 0.000 0.692 300 A CB -0.199 18.849 19.000 0.080 0.000 0.799 300 A HN 0.162 nan 8.150 nan 0.000 0.458 301 L N -0.949 120.209 121.223 -0.108 0.000 2.607 301 L HA 0.286 4.625 4.340 -0.001 0.000 0.228 301 L C 0.998 177.757 176.870 -0.186 0.000 1.123 301 L CA 0.595 55.355 54.840 -0.134 0.000 0.890 301 L CB -0.147 41.828 42.059 -0.140 0.000 1.103 301 L HN 0.241 nan 8.230 nan 0.000 0.468 302 R N -1.574 118.794 120.500 -0.219 0.000 2.950 302 R HA 0.435 4.774 4.340 -0.001 0.000 0.253 302 R C -0.399 175.840 176.300 -0.102 0.000 1.168 302 R CA -1.069 54.901 56.100 -0.217 0.000 1.014 302 R CB 0.743 30.796 30.300 -0.411 0.000 1.228 302 R HN -0.108 nan 8.270 nan 0.000 0.487 303 Q N 1.339 121.094 119.800 -0.075 0.000 2.263 303 Q HA 0.076 4.416 4.340 -0.001 0.000 0.289 303 Q C -0.254 175.747 176.000 0.002 0.000 1.061 303 Q CA 1.052 56.838 55.803 -0.030 0.000 0.927 303 Q CB 0.371 29.095 28.738 -0.024 0.000 1.154 303 Q HN 0.449 nan 8.270 nan 0.000 0.378 304 I N 5.371 125.949 120.570 0.013 0.000 2.917 304 I HA 0.089 4.258 4.170 -0.001 0.000 0.292 304 I C -1.558 174.576 176.117 0.029 0.000 1.510 304 I CA -1.423 59.898 61.300 0.035 0.000 0.858 304 I CB 1.387 39.425 38.000 0.063 0.000 1.862 304 I HN 0.333 nan 8.210 nan 0.000 0.615 305 P HA -0.277 nan 4.420 nan 0.000 0.216 305 P C 1.206 178.520 177.300 0.023 0.000 1.167 305 P CA 1.722 64.831 63.100 0.015 0.000 0.914 305 P CB 0.223 31.931 31.700 0.013 0.000 0.793 306 Q N -0.659 119.162 119.800 0.036 0.000 2.061 306 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 306 Q C 2.409 178.434 176.000 0.043 0.000 0.984 306 Q CA 1.158 56.988 55.803 0.045 0.000 0.846 306 Q CB -1.404 27.372 28.738 0.064 0.000 0.902 306 Q HN 0.257 nan 8.270 nan 0.000 0.421 307 L N 1.159 122.407 121.223 0.041 0.000 2.056 307 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 307 L C 2.300 179.166 176.870 -0.007 0.000 1.078 307 L CA 2.121 56.969 54.840 0.014 0.000 0.749 307 L CB -0.594 41.484 42.059 0.032 0.000 0.901 307 L HN 0.235 nan 8.230 nan 0.000 0.433 308 E N -0.741 119.461 120.200 0.004 0.000 2.110 308 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 308 E C 1.796 178.376 176.600 -0.034 0.000 0.988 308 E CA 1.453 57.846 56.400 -0.011 0.000 0.804 308 E CB -0.042 29.652 29.700 -0.010 0.000 0.745 308 E HN 0.539 nan 8.360 nan 0.000 0.458 309 N N -0.100 118.595 118.700 -0.008 0.000 2.270 309 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 309 N C 1.765 177.284 175.510 0.014 0.000 1.016 309 N CA 0.944 54.007 53.050 0.022 0.000 0.870 309 N CB -0.140 38.391 38.487 0.073 0.000 0.979 309 N HN 0.073 nan 8.380 nan 0.000 0.431 310 V N 1.439 121.366 119.914 0.021 0.000 2.358 310 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 310 V C 2.329 178.471 176.094 0.080 0.000 1.047 310 V CA 0.960 63.316 62.300 0.094 0.000 1.035 310 V CB -0.474 31.431 31.823 0.136 0.000 0.658 310 V HN 0.194 nan 8.190 nan 0.000 0.452 311 L N 0.415 121.632 121.223 -0.010 0.000 2.017 311 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 311 L C 2.368 179.223 176.870 -0.026 0.000 1.073 311 L CA 2.029 56.851 54.840 -0.030 0.000 0.745 311 L CB -0.864 41.172 42.059 -0.039 0.000 0.894 311 L HN 0.205 nan 8.230 nan 0.000 0.432 312 K N -0.619 119.723 120.400 -0.098 0.000 2.063 312 K HA -0.249 4.071 4.320 -0.001 0.000 0.208 312 K C 2.104 178.637 176.600 -0.111 0.000 1.048 312 K CA 1.714 57.890 56.287 -0.185 0.000 0.928 312 K CB -0.177 31.827 32.500 -0.826 0.000 0.713 312 K HN 0.337 nan 8.250 nan 0.000 0.442 313 E N 0.436 120.632 120.200 -0.006 0.000 2.106 313 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 313 E C 1.690 178.362 176.600 0.121 0.000 0.984 313 E CA 1.546 58.047 56.400 0.168 0.000 0.806 313 E CB -0.086 29.550 29.700 -0.106 0.000 0.750 313 E HN 0.140 nan 8.360 nan 0.000 0.458 314 T N 0.724 115.387 114.554 0.182 0.000 2.746 314 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 314 T C 1.759 176.473 174.700 0.024 0.000 1.039 314 T CA 1.269 63.502 62.100 0.222 0.000 1.142 314 T CB -0.224 68.772 68.868 0.212 0.000 0.866 314 T HN 0.139 nan 8.240 nan 0.000 0.444 315 L N 0.348 121.519 121.223 -0.086 0.000 2.141 315 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 315 L C 2.833 179.471 176.870 -0.387 0.000 1.094 315 L CA 1.035 55.713 54.840 -0.271 0.000 0.763 315 L CB -0.402 41.409 42.059 -0.413 0.000 0.908 315 L HN 0.157 nan 8.230 nan 0.000 0.437 316 R N 0.550 120.869 120.500 -0.302 0.000 2.066 316 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 316 R C 2.248 178.321 176.300 -0.378 0.000 1.131 316 R CA 1.309 57.180 56.100 -0.382 0.000 0.955 316 R CB -0.092 30.143 30.300 -0.108 0.000 0.851 316 R HN 0.303 nan 8.270 nan 0.000 0.432 317 L N -0.507 120.491 121.223 -0.375 0.000 2.179 317 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 317 L C 0.645 176.996 176.870 -0.864 0.000 1.096 317 L CA 0.663 55.143 54.840 -0.599 0.000 0.779 317 L CB -0.010 41.633 42.059 -0.694 0.000 0.922 317 L HN 0.280 nan 8.230 nan 0.000 0.443 318 H N -0.341 118.521 119.070 -0.346 0.000 2.386 318 H HA 0.278 4.834 4.556 -0.001 0.000 0.232 318 H C -2.351 172.773 175.328 -0.340 0.000 1.416 318 H CA -2.099 53.654 56.048 -0.493 0.000 1.285 318 H CB -0.140 29.069 29.762 -0.922 0.000 1.625 318 H HN 0.058 nan 8.280 nan 0.000 0.521 319 P HA 0.062 nan 4.420 nan 0.000 0.271 319 P C -1.720 175.533 177.300 -0.077 0.000 1.233 319 P CA -1.083 61.896 63.100 -0.201 0.000 0.764 319 P CB 1.816 33.375 31.700 -0.234 0.000 0.825 320 P HA -0.094 nan 4.420 nan 0.000 0.219 320 P C 0.186 177.577 177.300 0.153 0.000 1.146 320 P CA 1.112 64.261 63.100 0.081 0.000 0.808 320 P CB 0.322 32.059 31.700 0.061 0.000 0.779 321 L N 1.018 122.308 121.223 0.111 0.000 2.295 321 L HA 0.282 4.622 4.340 -0.001 0.000 0.281 321 L C 1.659 178.599 176.870 0.116 0.000 1.018 321 L CA -0.355 54.585 54.840 0.167 0.000 0.841 321 L CB 0.961 43.138 42.059 0.197 0.000 1.218 321 L HN -0.133 nan 8.230 nan 0.000 0.424 322 I N 0.607 121.252 120.570 0.125 0.000 3.251 322 I HA 0.277 4.446 4.170 -0.001 0.000 0.277 322 I C 0.526 176.714 176.117 0.118 0.000 1.268 322 I CA 0.715 62.059 61.300 0.073 0.000 1.449 322 I CB 0.323 38.332 38.000 0.016 0.000 1.083 322 I HN 0.414 nan 8.210 nan 0.000 0.464 323 I N 1.518 122.214 120.570 0.210 0.000 2.752 323 I HA 0.420 4.589 4.170 -0.001 0.000 0.295 323 I C -1.703 174.602 176.117 0.312 0.000 1.219 323 I CA -0.822 60.624 61.300 0.244 0.000 1.030 323 I CB 2.411 40.622 38.000 0.352 0.000 1.259 323 I HN -0.029 nan 8.210 nan 0.000 0.423 324 L N 7.452 128.821 121.223 0.243 0.000 2.325 324 L HA 0.547 4.886 4.340 -0.001 0.000 0.281 324 L C -0.620 176.437 176.870 0.313 0.000 1.004 324 L CA -0.658 54.409 54.840 0.377 0.000 0.823 324 L CB 1.681 43.965 42.059 0.376 0.000 1.236 324 L HN 0.487 nan 8.230 nan 0.000 0.415 325 M N 3.632 123.394 119.600 0.270 0.000 2.423 325 M HA 0.617 5.096 4.480 -0.001 0.000 0.335 325 M C -0.367 175.911 176.300 -0.035 0.000 1.177 325 M CA -0.496 54.796 55.300 -0.014 0.000 1.038 325 M CB 1.935 34.333 32.600 -0.337 0.000 1.641 325 M HN 0.511 nan 8.290 nan 0.000 0.455 326 R N 0.761 121.262 120.500 0.002 0.000 2.739 326 R HA 0.697 5.037 4.340 -0.001 0.000 0.271 326 R C -1.661 174.613 176.300 -0.044 0.000 1.010 326 R CA -0.795 55.276 56.100 -0.049 0.000 0.897 326 R CB 2.105 32.338 30.300 -0.112 0.000 1.236 326 R HN 0.508 nan 8.270 nan 0.000 0.466 327 V N 1.466 121.352 119.914 -0.048 0.000 2.378 327 V HA 0.439 4.558 4.120 -0.001 0.000 0.288 327 V C 0.349 176.454 176.094 0.017 0.000 1.016 327 V CA -1.053 61.239 62.300 -0.012 0.000 0.840 327 V CB 1.418 33.232 31.823 -0.014 0.000 0.994 327 V HN 0.892 nan 8.190 nan 0.000 0.431 328 A N 5.165 128.025 122.820 0.066 0.000 2.520 328 A HA 0.385 4.705 4.320 -0.001 0.000 0.245 328 A C 0.925 178.609 177.584 0.167 0.000 1.072 328 A CA 0.005 52.141 52.037 0.164 0.000 0.761 328 A CB 0.155 19.300 19.000 0.242 0.000 1.004 328 A HN 0.747 nan 8.150 nan 0.000 0.499 329 K N 1.695 122.233 120.400 0.229 0.000 2.373 329 K HA 0.294 4.613 4.320 -0.001 0.000 0.202 329 K C 0.614 177.291 176.600 0.129 0.000 1.025 329 K CA 0.810 57.186 56.287 0.149 0.000 1.115 329 K CB 0.544 33.113 32.500 0.116 0.000 0.858 329 K HN 0.911 nan 8.250 nan 0.000 0.525 330 G N 0.277 109.163 108.800 0.143 0.000 2.554 330 G HA2 0.278 4.238 3.960 -0.001 0.000 0.306 330 G HA3 0.278 4.238 3.960 -0.001 0.000 0.306 330 G C -1.657 172.952 174.900 -0.485 0.000 1.320 330 G CA -0.639 44.330 45.100 -0.219 0.000 0.800 330 G HN -0.101 nan 8.290 nan 0.000 0.481 331 E N 0.029 119.795 120.200 -0.722 0.000 2.156 331 E HA 0.602 4.951 4.350 -0.001 0.000 0.279 331 E C -1.330 174.724 176.600 -0.910 0.000 0.965 331 E CA -0.145 55.904 56.400 -0.585 0.000 0.789 331 E CB 1.809 31.305 29.700 -0.339 0.000 1.098 331 E HN 0.270 nan 8.360 nan 0.000 0.397 332 F N -0.101 119.798 119.950 -0.085 0.000 2.613 332 F HA 0.475 5.001 4.527 -0.001 0.000 0.314 332 F C 0.706 176.376 175.800 -0.217 0.000 1.075 332 F CA -1.034 56.910 58.000 -0.094 0.000 0.945 332 F CB 1.364 40.395 39.000 0.050 0.000 1.310 332 F HN 0.353 nan 8.300 nan 0.000 0.467 333 E N 0.381 120.533 120.200 -0.080 0.000 2.158 333 E HA 0.721 5.070 4.350 -0.001 0.000 0.271 333 E C -1.745 174.666 176.600 -0.314 0.000 0.911 333 E CA -0.745 55.554 56.400 -0.169 0.000 0.767 333 E CB 1.775 31.398 29.700 -0.128 0.000 1.120 333 E HN 0.487 nan 8.360 nan 0.000 0.405 334 V N 3.814 123.552 119.914 -0.293 0.000 2.380 334 V HA 0.313 4.432 4.120 -0.001 0.000 0.286 334 V C 0.150 176.173 176.094 -0.119 0.000 1.015 334 V CA -0.510 61.591 62.300 -0.332 0.000 0.834 334 V CB 0.654 32.215 31.823 -0.436 0.000 1.009 334 V HN 1.023 nan 8.190 nan 0.000 0.428 335 Q N 3.256 122.984 119.800 -0.120 0.000 2.460 335 Q HA -0.248 4.092 4.340 -0.001 0.000 0.311 335 Q C 1.286 177.186 176.000 -0.166 0.000 1.396 335 Q CA 0.848 56.601 55.803 -0.084 0.000 0.838 335 Q CB -1.264 27.482 28.738 0.013 0.000 1.140 335 Q HN 1.631 nan 8.270 nan 0.000 0.415 336 G N -0.833 107.848 108.800 -0.200 0.000 2.189 336 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 336 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 336 G C -0.132 174.537 174.900 -0.386 0.000 0.975 336 G CA 0.562 45.492 45.100 -0.284 0.000 0.644 336 G HN 0.601 nan 8.290 nan 0.000 0.537 337 H N -0.554 118.466 119.070 -0.082 0.000 2.472 337 H HA 0.637 5.193 4.556 -0.001 0.000 0.338 337 H C 0.258 175.521 175.328 -0.107 0.000 1.133 337 H CA -0.694 55.311 56.048 -0.071 0.000 1.216 337 H CB 1.711 31.441 29.762 -0.053 0.000 1.497 337 H HN 0.163 nan 8.280 nan 0.000 0.500 338 R N 2.379 122.896 120.500 0.029 0.000 2.229 338 R HA 0.353 4.693 4.340 -0.001 0.000 0.328 338 R C -0.669 175.511 176.300 -0.199 0.000 1.009 338 R CA -0.355 55.660 56.100 -0.142 0.000 0.864 338 R CB -0.079 30.089 30.300 -0.220 0.000 1.085 338 R HN 0.537 nan 8.270 nan 0.000 0.453 339 I N 4.885 125.348 120.570 -0.177 0.000 2.336 339 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 339 I C -0.214 175.801 176.117 -0.170 0.000 0.991 339 I CA -0.757 60.519 61.300 -0.039 0.000 1.227 339 I CB 1.145 39.248 38.000 0.171 0.000 1.366 339 I HN 0.662 nan 8.210 nan 0.000 0.466 340 H N 3.149 122.256 119.070 0.061 0.000 2.479 340 H HA 0.285 4.840 4.556 -0.001 0.000 0.335 340 H C -0.304 175.051 175.328 0.045 0.000 1.142 340 H CA -0.901 55.159 56.048 0.021 0.000 1.234 340 H CB 0.965 30.728 29.762 0.002 0.000 1.503 340 H HN 0.508 nan 8.280 nan 0.000 0.510 341 E N 0.877 121.152 120.200 0.124 0.000 2.442 341 E HA 0.214 4.564 4.350 -0.001 0.000 0.262 341 E C 1.144 177.801 176.600 0.095 0.000 1.004 341 E CA 0.627 57.088 56.400 0.100 0.000 0.928 341 E CB 0.151 29.878 29.700 0.046 0.000 0.937 341 E HN 0.843 nan 8.360 nan 0.000 0.446 342 G N 2.492 111.340 108.800 0.080 0.000 2.258 342 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.233 342 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.233 342 G C -0.125 174.803 174.900 0.046 0.000 1.006 342 G CA 0.033 45.163 45.100 0.052 0.000 0.620 342 G HN 0.688 nan 8.290 nan 0.000 0.511 343 D N 0.630 121.072 120.400 0.071 0.000 2.399 343 D HA 0.408 5.048 4.640 -0.001 0.000 0.241 343 D C 0.794 177.107 176.300 0.021 0.000 1.133 343 D CA 0.096 54.124 54.000 0.047 0.000 0.890 343 D CB 0.914 41.765 40.800 0.085 0.000 1.201 343 D HN 0.274 nan 8.370 nan 0.000 0.432 344 L N 2.013 123.216 121.223 -0.033 0.000 2.276 344 L HA 0.247 4.587 4.340 -0.001 0.000 0.286 344 L C -0.363 176.478 176.870 -0.049 0.000 1.061 344 L CA -0.628 54.179 54.840 -0.055 0.000 0.807 344 L CB 1.304 43.288 42.059 -0.125 0.000 1.177 344 L HN -0.002 nan 8.230 nan 0.000 0.429 345 V N 3.403 123.329 119.914 0.020 0.000 2.459 345 V HA 0.776 4.895 4.120 -0.001 0.000 0.295 345 V C 0.088 176.272 176.094 0.150 0.000 1.029 345 V CA -0.477 61.878 62.300 0.092 0.000 0.874 345 V CB 1.488 33.416 31.823 0.175 0.000 0.985 345 V HN 0.864 nan 8.190 nan 0.000 0.438 346 A N 3.659 126.481 122.820 0.003 0.000 2.469 346 A HA 1.035 5.354 4.320 -0.001 0.000 0.299 346 A C -0.517 176.778 177.584 -0.482 0.000 1.098 346 A CA -0.303 51.644 52.037 -0.150 0.000 0.737 346 A CB 2.017 20.977 19.000 -0.067 0.000 1.312 346 A HN 1.403 nan 8.150 nan 0.000 0.414 347 A N -0.049 122.325 122.820 -0.744 0.000 2.413 347 A HA 0.856 5.175 4.320 -0.001 0.000 0.307 347 A C -0.378 177.065 177.584 -0.236 0.000 1.087 347 A CA -0.141 51.479 52.037 -0.695 0.000 0.750 347 A CB 1.571 19.761 19.000 -1.349 0.000 1.296 347 A HN 1.841 nan 8.150 nan 0.000 0.423 348 S N 1.536 117.185 115.700 -0.086 0.000 2.756 348 S HA 0.570 5.040 4.470 -0.001 0.000 0.303 348 S C -2.350 172.264 174.600 0.023 0.000 1.135 348 S CA -1.288 56.917 58.200 0.007 0.000 1.066 348 S CB 1.315 64.527 63.200 0.021 0.000 1.008 348 S HN 0.318 nan 8.310 nan 0.000 0.482 349 P HA -0.010 nan 4.420 nan 0.000 0.218 349 P C 1.462 178.710 177.300 -0.088 0.000 1.149 349 P CA 1.237 64.318 63.100 -0.031 0.000 0.817 349 P CB 0.138 31.802 31.700 -0.060 0.000 0.785 350 A N -0.175 122.603 122.820 -0.070 0.000 1.865 350 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 350 A C 2.076 179.611 177.584 -0.081 0.000 1.191 350 A CA 1.771 53.749 52.037 -0.098 0.000 0.623 350 A CB -1.548 17.395 19.000 -0.095 0.000 0.826 350 A HN 0.025 nan 8.150 nan 0.000 0.444 351 I N -0.253 120.291 120.570 -0.042 0.000 2.193 351 I HA -0.111 4.059 4.170 -0.001 0.000 0.240 351 I C 2.626 178.753 176.117 0.016 0.000 1.084 351 I CA 1.641 62.933 61.300 -0.014 0.000 1.365 351 I CB -1.699 36.301 38.000 -0.000 0.000 1.064 351 I HN 0.215 nan 8.210 nan 0.000 0.410 352 S N 1.546 117.269 115.700 0.039 0.000 2.383 352 S HA -0.153 4.316 4.470 -0.001 0.000 0.229 352 S C 1.602 176.291 174.600 0.147 0.000 1.030 352 S CA 1.207 59.475 58.200 0.113 0.000 1.002 352 S CB -0.372 62.917 63.200 0.149 0.000 0.829 352 S HN 0.446 nan 8.310 nan 0.000 0.467 353 N N 1.033 119.710 118.700 -0.039 0.000 2.573 353 N HA -0.001 4.738 4.740 -0.001 0.000 0.187 353 N C 0.944 176.245 175.510 -0.348 0.000 1.107 353 N CA 0.601 53.473 53.050 -0.298 0.000 0.918 353 N CB -0.036 38.202 38.487 -0.416 0.000 0.966 353 N HN 0.404 nan 8.380 nan 0.000 0.448 354 R N -0.232 120.226 120.500 -0.070 0.000 2.577 354 R HA 0.307 4.646 4.340 -0.001 0.000 0.344 354 R C -0.144 176.203 176.300 0.078 0.000 1.037 354 R CA -0.318 55.752 56.100 -0.050 0.000 1.102 354 R CB 0.665 30.897 30.300 -0.114 0.000 1.313 354 R HN 0.119 nan 8.270 nan 0.000 0.561 355 I N 3.450 124.162 120.570 0.237 0.000 2.752 355 I HA -0.048 4.121 4.170 -0.001 0.000 0.286 355 I C -1.330 174.862 176.117 0.125 0.000 1.180 355 I CA -1.219 60.176 61.300 0.160 0.000 1.404 355 I CB 0.826 38.921 38.000 0.158 0.000 1.389 355 I HN -0.170 nan 8.210 nan 0.000 0.549 356 P HA -0.246 nan 4.420 nan 0.000 0.216 356 P C 1.358 178.651 177.300 -0.011 0.000 1.157 356 P CA 1.218 64.320 63.100 0.003 0.000 0.880 356 P CB 0.280 31.979 31.700 -0.002 0.000 0.791 357 E N -0.726 119.458 120.200 -0.028 0.000 2.106 357 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 357 E C 1.408 177.921 176.600 -0.144 0.000 0.984 357 E CA 1.369 57.730 56.400 -0.064 0.000 0.806 357 E CB -0.735 28.935 29.700 -0.050 0.000 0.750 357 E HN 0.169 nan 8.360 nan 0.000 0.458 358 D N -1.236 119.022 120.400 -0.236 0.000 2.213 358 D HA -0.011 4.629 4.640 -0.001 0.000 0.205 358 D C -0.335 175.469 176.300 -0.826 0.000 0.961 358 D CA 0.710 54.355 54.000 -0.591 0.000 0.853 358 D CB 0.164 40.459 40.800 -0.841 0.000 0.967 358 D HN 0.127 nan 8.370 nan 0.000 0.496 359 F N 0.319 120.251 119.950 -0.031 0.000 2.532 359 F HA 0.356 4.882 4.527 -0.001 0.000 0.365 359 F C -2.357 173.397 175.800 -0.077 0.000 1.112 359 F CA -2.713 55.255 58.000 -0.053 0.000 1.082 359 F CB 1.579 40.563 39.000 -0.027 0.000 1.319 359 F HN -0.382 nan 8.300 nan 0.000 0.457 360 P HA -0.051 nan 4.420 nan 0.000 0.260 360 P C -0.333 176.970 177.300 0.005 0.000 1.172 360 P CA 0.744 63.844 63.100 -0.001 0.000 0.760 360 P CB 0.322 32.005 31.700 -0.028 0.000 0.773 361 D N 3.158 123.555 120.400 -0.005 0.000 2.812 361 D HA -0.144 4.495 4.640 -0.001 0.000 0.237 361 D C -1.150 175.129 176.300 -0.034 0.000 1.162 361 D CA 0.272 54.269 54.000 -0.005 0.000 0.740 361 D CB -0.771 40.036 40.800 0.013 0.000 1.000 361 D HN 0.382 nan 8.370 nan 0.000 0.416 362 P HA -0.193 nan 4.420 nan 0.000 0.218 362 P C 1.040 178.207 177.300 -0.223 0.000 1.146 362 P CA 1.295 64.290 63.100 -0.174 0.000 0.813 362 P CB 0.117 31.669 31.700 -0.247 0.000 0.778 363 H N -1.000 118.079 119.070 0.015 0.000 2.539 363 H HA 0.171 4.727 4.556 -0.001 0.000 0.267 363 H C 0.197 175.549 175.328 0.041 0.000 0.982 363 H CA 0.166 56.220 56.048 0.010 0.000 1.146 363 H CB -0.094 29.680 29.762 0.020 0.000 1.382 363 H HN 0.247 nan 8.280 nan 0.000 0.577 364 D N 0.542 121.014 120.400 0.120 0.000 2.175 364 D HA 0.039 4.679 4.640 -0.001 0.000 0.248 364 D C -0.300 176.058 176.300 0.095 0.000 1.047 364 D CA -0.585 53.491 54.000 0.126 0.000 0.883 364 D CB 1.408 42.261 40.800 0.089 0.000 1.180 364 D HN 0.005 nan 8.370 nan 0.000 0.438 365 F N 2.380 122.298 119.950 -0.054 0.000 2.434 365 F HA 0.236 4.763 4.527 -0.001 0.000 0.358 365 F C -0.480 175.205 175.800 -0.192 0.000 1.136 365 F CA -0.287 57.610 58.000 -0.171 0.000 1.157 365 F CB 0.232 38.972 39.000 -0.432 0.000 1.167 365 F HN -0.039 nan 8.300 nan 0.000 0.539 366 V N 9.682 129.297 119.914 -0.498 0.000 2.465 366 V HA 0.192 4.311 4.120 -0.001 0.000 0.263 366 V C -1.606 174.198 176.094 -0.483 0.000 0.981 366 V CA -0.982 61.068 62.300 -0.418 0.000 0.838 366 V CB 1.036 32.722 31.823 -0.228 0.000 1.068 366 V HN 0.597 nan 8.190 nan 0.000 0.458 367 P HA -0.154 nan 4.420 nan 0.000 0.221 367 P C 1.427 178.622 177.300 -0.175 0.000 1.145 367 P CA 1.395 64.320 63.100 -0.291 0.000 0.795 367 P CB 0.468 32.002 31.700 -0.277 0.000 0.775 368 A N 0.428 123.120 122.820 -0.213 0.000 2.125 368 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 368 A C 2.313 179.742 177.584 -0.259 0.000 1.156 368 A CA 0.853 52.788 52.037 -0.170 0.000 0.671 368 A CB -1.073 17.849 19.000 -0.129 0.000 0.794 368 A HN 0.117 nan 8.150 nan 0.000 0.459 369 R N -1.611 118.614 120.500 -0.457 0.000 2.127 369 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 369 R C 0.822 176.707 176.300 -0.692 0.000 1.134 369 R CA 1.689 57.407 56.100 -0.636 0.000 0.975 369 R CB -0.362 29.346 30.300 -0.987 0.000 0.865 369 R HN 0.716 nan 8.270 nan 0.000 0.447 370 Y N 0.499 120.702 120.300 -0.160 0.000 2.466 370 Y HA 0.201 4.750 4.550 -0.001 0.000 0.272 370 Y C 0.332 176.147 175.900 -0.142 0.000 1.169 370 Y CA -0.482 57.506 58.100 -0.187 0.000 1.285 370 Y CB -0.190 38.142 38.460 -0.213 0.000 1.078 370 Y HN -0.029 nan 8.280 nan 0.000 0.523 371 E N 0.563 120.728 120.200 -0.059 0.000 2.408 371 E HA -0.080 4.269 4.350 -0.001 0.000 0.259 371 E C 1.146 177.716 176.600 -0.051 0.000 1.110 371 E CA -0.174 56.200 56.400 -0.043 0.000 0.929 371 E CB 0.640 30.307 29.700 -0.055 0.000 0.971 371 E HN 0.074 nan 8.360 nan 0.000 0.438 372 Q N 3.079 122.855 119.800 -0.039 0.000 2.124 372 Q HA -0.217 4.123 4.340 -0.001 0.000 0.215 372 Q C -0.899 175.071 176.000 -0.050 0.000 1.015 372 Q CA 2.765 58.543 55.803 -0.041 0.000 0.890 372 Q CB -1.088 27.631 28.738 -0.032 0.000 0.966 372 Q HN 0.472 nan 8.270 nan 0.000 0.412 373 P HA -0.068 nan 4.420 nan 0.000 0.225 373 P C 0.560 177.818 177.300 -0.070 0.000 1.156 373 P CA 1.252 64.320 63.100 -0.054 0.000 0.787 373 P CB 0.074 31.746 31.700 -0.047 0.000 0.802 374 R N -0.308 120.139 120.500 -0.088 0.000 2.087 374 R HA 0.130 4.469 4.340 -0.001 0.000 0.213 374 R C 0.780 177.005 176.300 -0.125 0.000 1.137 374 R CA 0.093 56.125 56.100 -0.114 0.000 1.022 374 R CB -0.550 29.662 30.300 -0.148 0.000 0.920 374 R HN 0.068 nan 8.270 nan 0.000 0.451 375 Q N 1.058 120.783 119.800 -0.125 0.000 2.417 375 Q HA -0.226 4.114 4.340 -0.001 0.000 0.350 375 Q C -0.043 175.875 176.000 -0.137 0.000 1.364 375 Q CA 0.496 56.232 55.803 -0.112 0.000 1.024 375 Q CB -0.980 27.700 28.738 -0.096 0.000 1.235 375 Q HN 0.490 nan 8.270 nan 0.000 0.388 376 E N 0.566 120.654 120.200 -0.187 0.000 2.333 376 E HA -0.194 4.156 4.350 -0.001 0.000 0.198 376 E C 1.393 177.961 176.600 -0.054 0.000 1.007 376 E CA 1.114 57.441 56.400 -0.121 0.000 0.845 376 E CB 0.067 29.710 29.700 -0.094 0.000 0.766 376 E HN 0.652 nan 8.360 nan 0.000 0.507 377 D N 1.090 121.359 120.400 -0.218 0.000 2.123 377 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 377 D C 2.016 178.141 176.300 -0.291 0.000 0.976 377 D CA 0.743 54.338 54.000 -0.674 0.000 0.831 377 D CB -0.500 39.367 40.800 -1.555 0.000 0.974 377 D HN 0.243 nan 8.370 nan 0.000 0.469 378 L N -0.282 120.806 121.223 -0.225 0.000 2.240 378 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 378 L C 2.565 179.358 176.870 -0.128 0.000 1.106 378 L CA 0.259 55.005 54.840 -0.156 0.000 0.793 378 L CB -0.345 41.632 42.059 -0.138 0.000 0.927 378 L HN 0.040 nan 8.230 nan 0.000 0.446 379 L N -0.140 121.014 121.223 -0.114 0.000 2.093 379 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 379 L C 1.057 177.864 176.870 -0.105 0.000 1.085 379 L CA 1.681 56.457 54.840 -0.107 0.000 0.755 379 L CB -0.350 41.642 42.059 -0.112 0.000 0.904 379 L HN 0.224 nan 8.230 nan 0.000 0.435 380 N N 0.967 119.628 118.700 -0.066 0.000 3.301 380 N HA 0.097 4.837 4.740 -0.001 0.000 0.289 380 N C 0.723 176.245 175.510 0.019 0.000 1.343 380 N CA -0.037 52.999 53.050 -0.023 0.000 1.136 380 N CB 0.400 38.871 38.487 -0.027 0.000 1.402 380 N HN 0.506 nan 8.380 nan 0.000 0.516 381 R N -0.573 119.808 120.500 -0.197 0.000 2.200 381 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 381 R C 0.510 176.522 176.300 -0.480 0.000 1.127 381 R CA 1.080 56.916 56.100 -0.440 0.000 0.989 381 R CB -0.207 29.620 30.300 -0.788 0.000 0.869 381 R HN 0.410 nan 8.270 nan 0.000 0.459 382 W N 0.921 122.291 121.300 0.117 0.000 3.103 382 W HA 0.149 4.808 4.660 -0.001 0.000 0.325 382 W C 1.372 178.010 176.519 0.198 0.000 1.170 382 W CA 0.340 57.775 57.345 0.149 0.000 1.712 382 W CB 0.701 30.262 29.460 0.168 0.000 1.068 382 W HN 0.161 nan 8.180 nan 0.000 0.592 383 T N -5.180 109.600 114.554 0.377 0.000 2.959 383 T HA 0.018 4.367 4.350 -0.001 0.000 0.254 383 T C 0.042 175.038 174.700 0.493 0.000 1.003 383 T CA -0.267 62.074 62.100 0.402 0.000 0.950 383 T CB -0.327 68.748 68.868 0.345 0.000 1.090 383 T HN 0.022 nan 8.240 nan 0.000 0.503 384 W N 4.201 125.708 121.300 0.344 0.000 2.318 384 W HA 0.549 5.208 4.660 -0.001 0.000 0.362 384 W C -0.014 176.543 176.519 0.064 0.000 0.978 384 W CA -1.829 55.652 57.345 0.226 0.000 1.509 384 W CB 0.168 29.789 29.460 0.267 0.000 1.437 384 W HN 0.360 nan 8.180 nan 0.000 0.361 385 I N 5.472 125.913 120.570 -0.215 0.000 3.061 385 I HA 0.347 4.517 4.170 -0.001 0.000 0.341 385 I C -1.580 174.326 176.117 -0.352 0.000 1.457 385 I CA -1.810 59.358 61.300 -0.220 0.000 0.921 385 I CB 0.707 38.684 38.000 -0.039 0.000 1.845 385 I HN 0.034 nan 8.210 nan 0.000 0.535 386 P HA -0.086 nan 4.420 nan 0.000 0.218 386 P C 0.905 177.917 177.300 -0.480 0.000 1.149 386 P CA 1.359 64.050 63.100 -0.683 0.000 0.817 386 P CB 0.024 31.088 31.700 -1.060 0.000 0.785 387 F N -0.222 119.585 119.950 -0.240 0.000 2.641 387 F HA 0.401 4.927 4.527 -0.001 0.000 0.302 387 F C 1.830 177.611 175.800 -0.032 0.000 1.098 387 F CA 0.512 58.461 58.000 -0.086 0.000 1.318 387 F CB -0.458 38.515 39.000 -0.046 0.000 1.035 387 F HN 0.058 nan 8.300 nan 0.000 0.551 388 G N 0.912 109.763 108.800 0.084 0.000 2.593 388 G HA2 0.201 4.160 3.960 -0.001 0.000 0.237 388 G HA3 0.201 4.160 3.960 -0.001 0.000 0.237 388 G C -0.446 174.290 174.900 -0.273 0.000 1.312 388 G CA -0.283 44.842 45.100 0.042 0.000 0.896 388 G HN 1.001 nan 8.290 nan 0.000 0.574 389 A N -2.658 119.915 122.820 -0.412 0.000 2.483 389 A HA 1.105 5.425 4.320 -0.001 0.000 0.294 389 A C 1.215 178.845 177.584 0.076 0.000 1.077 389 A CA 1.300 53.155 52.037 -0.303 0.000 0.633 389 A CB 0.475 19.136 19.000 -0.564 0.000 1.318 389 A HN 3.303 nan 8.150 nan 0.000 0.455 390 G N 0.050 108.978 108.800 0.213 0.000 2.539 390 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.256 390 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.256 390 G C 0.691 175.690 174.900 0.166 0.000 1.233 390 G CA 0.823 46.096 45.100 0.289 0.000 0.936 390 G HN 1.269 nan 8.290 nan 0.000 0.571 391 R N -0.701 119.859 120.500 0.100 0.000 2.096 391 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 391 R C 2.045 178.441 176.300 0.159 0.000 1.127 391 R CA 1.792 57.924 56.100 0.053 0.000 0.968 391 R CB -0.305 29.949 30.300 -0.077 0.000 0.861 391 R HN 0.726 nan 8.270 nan 0.000 0.440 392 H N 0.047 119.191 119.070 0.124 0.000 2.536 392 H HA 0.129 4.685 4.556 -0.001 0.000 0.276 392 H C 0.231 175.649 175.328 0.151 0.000 1.019 392 H CA -0.703 55.424 56.048 0.132 0.000 1.159 392 H CB 0.220 30.075 29.762 0.155 0.000 1.373 392 H HN 0.016 nan 8.280 nan 0.000 0.584 393 R N 1.210 121.851 120.500 0.234 0.000 2.583 393 R HA -0.066 4.273 4.340 -0.001 0.000 0.274 393 R C -0.121 176.252 176.300 0.120 0.000 0.998 393 R CA -0.183 56.010 56.100 0.156 0.000 1.081 393 R CB 0.198 30.545 30.300 0.079 0.000 0.940 393 R HN 0.338 nan 8.270 nan 0.000 0.413 394 C N 6.419 125.800 119.300 0.135 0.000 2.255 394 C HA -0.049 4.411 4.460 -0.001 0.000 0.401 394 C C 2.225 177.205 174.990 -0.017 0.000 1.529 394 C CA 0.082 59.155 59.018 0.091 0.000 1.418 394 C CB -1.387 26.482 27.740 0.214 0.000 2.522 394 C HN 0.756 nan 8.230 nan 0.000 0.616 395 V N 4.533 124.428 119.914 -0.031 0.000 2.809 395 V HA 0.141 4.260 4.120 -0.001 0.000 0.256 395 V C 1.846 177.901 176.094 -0.066 0.000 1.080 395 V CA 2.035 64.303 62.300 -0.053 0.000 1.102 395 V CB -0.996 30.790 31.823 -0.061 0.000 0.705 395 V HN 0.990 nan 8.190 nan 0.000 0.475 396 G N -0.983 107.777 108.800 -0.068 0.000 3.314 396 G HA2 0.402 4.361 3.960 -0.001 0.000 0.238 396 G HA3 0.402 4.361 3.960 -0.001 0.000 0.238 396 G C 1.368 176.280 174.900 0.020 0.000 1.184 396 G CA 0.522 45.616 45.100 -0.011 0.000 0.806 396 G HN 0.730 nan 8.290 nan 0.000 0.536 397 A N 1.400 124.118 122.820 -0.171 0.000 1.865 397 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 397 A C 2.792 180.204 177.584 -0.285 0.000 1.191 397 A CA 2.315 54.025 52.037 -0.545 0.000 0.623 397 A CB -0.803 17.613 19.000 -0.972 0.000 0.826 397 A HN 0.756 nan 8.150 nan 0.000 0.444 398 A N -1.475 121.258 122.820 -0.146 0.000 1.902 398 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 398 A C 2.104 179.714 177.584 0.044 0.000 1.181 398 A CA 1.676 53.683 52.037 -0.050 0.000 0.623 398 A CB -0.743 18.246 19.000 -0.019 0.000 0.818 398 A HN 0.729 nan 8.150 nan 0.000 0.443 399 F N 0.910 120.844 119.950 -0.027 0.000 2.134 399 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 399 F C 2.509 178.327 175.800 0.031 0.000 1.097 399 F CA 1.365 59.376 58.000 0.017 0.000 1.264 399 F CB -0.315 38.694 39.000 0.016 0.000 1.001 399 F HN 0.249 nan 8.300 nan 0.000 0.479 400 A N 0.619 123.588 122.820 0.248 0.000 1.933 400 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 400 A C 2.265 179.908 177.584 0.099 0.000 1.175 400 A CA 1.964 54.121 52.037 0.200 0.000 0.628 400 A CB -1.170 18.017 19.000 0.311 0.000 0.814 400 A HN 0.525 nan 8.150 nan 0.000 0.444 401 I N -0.833 119.790 120.570 0.087 0.000 2.286 401 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 401 I C 2.720 178.840 176.117 0.005 0.000 1.104 401 I CA 1.388 62.732 61.300 0.073 0.000 1.397 401 I CB -0.272 37.762 38.000 0.056 0.000 1.072 401 I HN 0.408 nan 8.210 nan 0.000 0.417 402 M N 0.789 120.353 119.600 -0.061 0.000 2.117 402 M HA -0.275 4.204 4.480 -0.001 0.000 0.262 402 M C 2.277 178.499 176.300 -0.129 0.000 1.065 402 M CA 1.958 57.198 55.300 -0.099 0.000 1.114 402 M CB -0.733 31.775 32.600 -0.153 0.000 1.361 402 M HN 0.295 nan 8.290 nan 0.000 0.408 403 Q N -0.003 119.654 119.800 -0.238 0.000 2.084 403 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 403 Q C 1.961 177.956 176.000 -0.008 0.000 0.978 403 Q CA 1.676 57.359 55.803 -0.200 0.000 0.844 403 Q CB -0.048 28.534 28.738 -0.261 0.000 0.898 403 Q HN 0.506 nan 8.270 nan 0.000 0.426 404 I N 1.072 121.677 120.570 0.058 0.000 2.226 404 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 404 I C 2.132 178.402 176.117 0.256 0.000 1.100 404 I CA 1.548 62.967 61.300 0.199 0.000 1.374 404 I CB -0.897 37.180 38.000 0.128 0.000 1.057 404 I HN 0.278 nan 8.210 nan 0.000 0.413 405 K N 0.742 121.224 120.400 0.137 0.000 2.032 405 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 405 K C 2.215 178.920 176.600 0.176 0.000 1.048 405 K CA 1.677 58.055 56.287 0.152 0.000 0.927 405 K CB -0.182 32.376 32.500 0.096 0.000 0.712 405 K HN 0.295 nan 8.250 nan 0.000 0.441 406 A N 1.391 124.279 122.820 0.112 0.000 1.898 406 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 406 A C 2.122 179.747 177.584 0.068 0.000 1.181 406 A CA 1.176 53.270 52.037 0.094 0.000 0.620 406 A CB -0.540 18.481 19.000 0.035 0.000 0.819 406 A HN 0.159 nan 8.150 nan 0.000 0.442 407 I N -1.681 118.916 120.570 0.046 0.000 2.127 407 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 407 I C 2.180 178.215 176.117 -0.138 0.000 1.075 407 I CA 1.606 62.867 61.300 -0.064 0.000 1.334 407 I CB -0.417 37.499 38.000 -0.139 0.000 1.040 407 I HN 0.319 nan 8.210 nan 0.000 0.405 408 F N 0.315 120.306 119.950 0.067 0.000 2.407 408 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 408 F C 2.689 178.527 175.800 0.064 0.000 1.097 408 F CA 0.731 58.772 58.000 0.069 0.000 1.422 408 F CB -0.579 38.441 39.000 0.034 0.000 1.067 408 F HN -0.068 nan 8.300 nan 0.000 0.539 409 S N -0.214 115.593 115.700 0.178 0.000 2.399 409 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 409 S C 2.210 176.756 174.600 -0.091 0.000 1.022 409 S CA 1.144 59.369 58.200 0.041 0.000 0.983 409 S CB -0.282 62.967 63.200 0.082 0.000 0.803 409 S HN 0.143 nan 8.310 nan 0.000 0.480 410 V N 1.606 121.501 119.914 -0.033 0.000 2.331 410 V HA -0.011 4.108 4.120 -0.001 0.000 0.242 410 V C 2.154 178.268 176.094 0.033 0.000 1.034 410 V CA 1.120 63.394 62.300 -0.044 0.000 1.027 410 V CB -0.681 31.116 31.823 -0.043 0.000 0.667 410 V HN 0.375 nan 8.190 nan 0.000 0.457 411 L N -0.231 121.029 121.223 0.062 0.000 1.989 411 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 411 L C 2.419 179.532 176.870 0.405 0.000 1.071 411 L CA 1.737 56.705 54.840 0.213 0.000 0.749 411 L CB -0.607 41.495 42.059 0.072 0.000 0.890 411 L HN 0.297 nan 8.230 nan 0.000 0.431 412 L N -0.860 120.578 121.223 0.357 0.000 2.275 412 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 412 L C 2.603 179.632 176.870 0.266 0.000 1.119 412 L CA 0.908 55.995 54.840 0.411 0.000 0.790 412 L CB -0.455 41.835 42.059 0.385 0.000 0.919 412 L HN 0.256 nan 8.230 nan 0.000 0.443 413 R N -0.687 119.896 120.500 0.139 0.000 2.173 413 R HA -0.023 4.316 4.340 -0.001 0.000 0.208 413 R C 1.991 178.295 176.300 0.007 0.000 1.035 413 R CA 0.367 56.492 56.100 0.042 0.000 1.004 413 R CB 0.237 30.496 30.300 -0.068 0.000 0.917 413 R HN 0.278 nan 8.270 nan 0.000 0.462 414 E N -0.484 119.734 120.200 0.030 0.000 2.102 414 E HA 0.026 4.376 4.350 -0.001 0.000 0.190 414 E C -0.042 176.380 176.600 -0.296 0.000 0.971 414 E CA 1.061 57.394 56.400 -0.112 0.000 0.821 414 E CB 0.237 29.936 29.700 -0.003 0.000 0.777 414 E HN 0.143 nan 8.360 nan 0.000 0.460 415 Y N 0.186 120.524 120.300 0.063 0.000 2.602 415 Y HA 0.345 4.895 4.550 -0.000 0.000 0.342 415 Y C 0.083 175.939 175.900 -0.074 0.000 1.029 415 Y CA -0.977 57.091 58.100 -0.054 0.000 1.080 415 Y CB 1.529 39.868 38.460 -0.202 0.000 1.284 415 Y HN -0.271 nan 8.280 nan 0.000 0.485 416 E N 1.240 121.428 120.200 -0.019 0.000 2.195 416 E HA 0.513 4.863 4.350 -0.001 0.000 0.271 416 E C -1.744 174.763 176.600 -0.154 0.000 0.923 416 E CA -0.663 55.767 56.400 0.049 0.000 0.790 416 E CB 1.727 31.435 29.700 0.013 0.000 1.155 416 E HN 0.304 nan 8.360 nan 0.000 0.402 417 F N 1.035 121.190 119.950 0.342 0.000 2.532 417 F HA 0.402 4.928 4.527 -0.001 0.000 0.321 417 F C 0.236 176.154 175.800 0.197 0.000 1.089 417 F CA -0.684 57.463 58.000 0.244 0.000 0.926 417 F CB 1.923 41.057 39.000 0.222 0.000 1.168 417 F HN 0.286 nan 8.300 nan 0.000 0.459 418 E N 2.299 122.654 120.200 0.259 0.000 2.340 418 E HA 0.449 4.798 4.350 -0.001 0.000 0.273 418 E C -1.123 175.547 176.600 0.116 0.000 0.891 418 E CA -1.044 55.448 56.400 0.153 0.000 0.757 418 E CB 2.653 32.395 29.700 0.071 0.000 1.231 418 E HN 0.517 nan 8.360 nan 0.000 0.439 419 M N 1.528 121.186 119.600 0.096 0.000 2.219 419 M HA 0.157 4.637 4.480 -0.001 0.000 0.353 419 M C 0.592 176.965 176.300 0.121 0.000 1.304 419 M CA 0.305 55.689 55.300 0.140 0.000 1.115 419 M CB 0.733 33.434 32.600 0.169 0.000 1.664 419 M HN 0.684 nan 8.290 nan 0.000 0.459 420 A N 3.464 126.360 122.820 0.127 0.000 2.345 420 A HA 0.140 4.459 4.320 -0.001 0.000 0.225 420 A C 0.290 177.880 177.584 0.009 0.000 1.243 420 A CA 0.069 52.128 52.037 0.037 0.000 0.875 420 A CB 0.060 19.057 19.000 -0.004 0.000 0.929 420 A HN 0.860 nan 8.150 nan 0.000 0.502 421 Q N -1.495 118.324 119.800 0.032 0.000 2.626 421 Q HA 0.547 4.886 4.340 -0.001 0.000 0.300 421 Q C -3.170 172.818 176.000 -0.020 0.000 0.988 421 Q CA -2.494 53.268 55.803 -0.068 0.000 0.761 421 Q CB 0.458 29.060 28.738 -0.226 0.000 1.494 421 Q HN -0.067 nan 8.270 nan 0.000 0.439 422 P HA 0.043 nan 4.420 nan 0.000 0.264 422 P C -2.118 175.226 177.300 0.073 0.000 1.183 422 P CA -0.629 62.470 63.100 -0.001 0.000 0.763 422 P CB 0.171 31.854 31.700 -0.028 0.000 0.807 423 P HA -0.208 nan 4.420 nan 0.000 0.216 423 P C 0.756 178.204 177.300 0.247 0.000 1.150 423 P CA 1.543 64.782 63.100 0.232 0.000 0.843 423 P CB 0.014 31.770 31.700 0.092 0.000 0.787 424 E N -0.927 119.351 120.200 0.129 0.000 2.427 424 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 424 E C 1.869 178.516 176.600 0.080 0.000 1.028 424 E CA 0.958 57.425 56.400 0.113 0.000 0.864 424 E CB -0.913 28.826 29.700 0.064 0.000 0.813 424 E HN 0.336 nan 8.360 nan 0.000 0.514 425 S N -0.460 115.230 115.700 -0.018 0.000 2.522 425 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 425 S C 0.296 174.769 174.600 -0.211 0.000 0.986 425 S CA -0.111 58.000 58.200 -0.147 0.000 0.929 425 S CB -0.446 62.596 63.200 -0.263 0.000 0.769 425 S HN 0.145 nan 8.310 nan 0.000 0.529 426 Y N 3.788 124.080 120.300 -0.014 0.000 2.436 426 Y HA 0.512 5.061 4.550 -0.001 0.000 0.336 426 Y C 0.909 176.860 175.900 0.086 0.000 1.049 426 Y CA -0.574 57.473 58.100 -0.089 0.000 1.294 426 Y CB 0.538 38.851 38.460 -0.246 0.000 1.179 426 Y HN 0.372 nan 8.280 nan 0.000 0.520 427 R N 1.031 121.649 120.500 0.196 0.000 2.766 427 R HA 0.535 4.875 4.340 -0.001 0.000 0.270 427 R C -1.583 174.898 176.300 0.301 0.000 1.035 427 R CA -1.144 55.176 56.100 0.366 0.000 0.911 427 R CB 1.116 31.536 30.300 0.200 0.000 1.243 427 R HN 0.366 nan 8.270 nan 0.000 0.460 428 N N 0.264 119.127 118.700 0.270 0.000 2.489 428 N HA 0.173 4.912 4.740 -0.001 0.000 0.284 428 N C -1.433 173.947 175.510 -0.217 0.000 1.158 428 N CA -0.293 52.760 53.050 0.005 0.000 0.965 428 N CB 1.283 39.634 38.487 -0.227 0.000 1.195 428 N HN 0.548 nan 8.380 nan 0.000 0.506 429 D N -0.041 120.217 120.400 -0.237 0.000 2.329 429 D HA 0.168 4.808 4.640 -0.001 0.000 0.232 429 D C -0.465 175.664 176.300 -0.286 0.000 1.088 429 D CA -0.122 53.776 54.000 -0.170 0.000 0.835 429 D CB 0.278 41.041 40.800 -0.062 0.000 1.078 429 D HN 0.474 nan 8.370 nan 0.000 0.495 430 H N 0.871 119.927 119.070 -0.024 0.000 2.487 430 H HA 0.113 4.668 4.556 -0.001 0.000 0.290 430 H C 1.618 176.894 175.328 -0.087 0.000 1.081 430 H CA 0.106 56.111 56.048 -0.071 0.000 1.116 430 H CB 0.681 30.367 29.762 -0.125 0.000 1.560 430 H HN 0.316 nan 8.280 nan 0.000 0.548 431 S N -0.095 115.614 115.700 0.015 0.000 2.515 431 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 431 S C 0.787 175.380 174.600 -0.011 0.000 0.987 431 S CA 0.220 58.419 58.200 -0.002 0.000 0.936 431 S CB 0.222 63.413 63.200 -0.015 0.000 0.766 431 S HN 0.067 nan 8.310 nan 0.000 0.528 432 K N 0.210 120.596 120.400 -0.024 0.000 2.395 432 K HA 0.448 4.768 4.320 -0.001 0.000 0.247 432 K C 0.610 177.173 176.600 -0.063 0.000 0.973 432 K CA -0.955 55.297 56.287 -0.058 0.000 0.828 432 K CB 0.914 33.357 32.500 -0.096 0.000 1.272 432 K HN -0.009 nan 8.250 nan 0.000 0.439 433 M N 0.254 119.755 119.600 -0.165 0.000 2.267 433 M HA -0.036 4.443 4.480 -0.001 0.000 0.263 433 M C 0.658 176.863 176.300 -0.158 0.000 1.063 433 M CA 1.038 56.227 55.300 -0.183 0.000 1.090 433 M CB -0.406 31.750 32.600 -0.740 0.000 1.392 433 M HN 0.154 nan 8.290 nan 0.000 0.422 434 V N 2.027 121.807 119.914 -0.224 0.000 2.320 434 V HA 0.133 4.252 4.120 -0.001 0.000 0.265 434 V C 0.201 176.198 176.094 -0.163 0.000 1.048 434 V CA -0.760 61.380 62.300 -0.266 0.000 0.865 434 V CB 0.834 32.486 31.823 -0.286 0.000 1.043 434 V HN -0.081 nan 8.190 nan 0.000 0.474 435 V N 6.283 126.153 119.914 -0.074 0.000 2.585 435 V HA 0.150 4.269 4.120 -0.001 0.000 0.296 435 V C 0.302 176.407 176.094 0.019 0.000 1.035 435 V CA 0.069 62.363 62.300 -0.010 0.000 1.084 435 V CB 0.656 32.524 31.823 0.075 0.000 0.953 435 V HN 0.786 nan 8.190 nan 0.000 0.483 436 Q N 2.727 122.528 119.800 0.002 0.000 2.413 436 Q HA 0.498 4.838 4.340 -0.001 0.000 0.276 436 Q C -0.746 175.289 176.000 0.058 0.000 1.099 436 Q CA -1.172 54.674 55.803 0.071 0.000 0.814 436 Q CB 2.903 31.710 28.738 0.114 0.000 1.379 436 Q HN 0.621 nan 8.270 nan 0.000 0.436 437 L N 1.424 122.694 121.223 0.079 0.000 2.456 437 L HA 0.356 4.695 4.340 -0.001 0.000 0.272 437 L C -0.427 176.451 176.870 0.013 0.000 1.189 437 L CA 0.365 55.224 54.840 0.033 0.000 0.846 437 L CB 0.579 42.593 42.059 -0.076 0.000 1.111 437 L HN 0.750 nan 8.230 nan 0.000 0.475 438 A N 4.971 127.790 122.820 -0.001 0.000 2.302 438 A HA 0.549 4.869 4.320 -0.001 0.000 0.285 438 A C -0.364 177.201 177.584 -0.033 0.000 1.105 438 A CA -0.423 51.608 52.037 -0.010 0.000 0.816 438 A CB 0.361 19.354 19.000 -0.011 0.000 1.067 438 A HN 0.811 nan 8.150 nan 0.000 0.489 439 Q N 0.914 120.696 119.800 -0.030 0.000 2.301 439 Q HA 0.505 4.844 4.340 -0.001 0.000 0.267 439 Q C -2.206 173.756 176.000 -0.062 0.000 1.035 439 Q CA -1.763 54.012 55.803 -0.047 0.000 0.856 439 Q CB 1.252 29.971 28.738 -0.031 0.000 1.337 439 Q HN 0.716 nan 8.270 nan 0.000 0.450 440 P HA 0.257 nan 4.420 nan 0.000 0.274 440 P C -1.419 175.799 177.300 -0.137 0.000 1.237 440 P CA -0.369 62.674 63.100 -0.095 0.000 0.793 440 P CB 0.878 32.517 31.700 -0.101 0.000 0.977 441 A N 1.382 124.155 122.820 -0.078 0.000 3.410 441 A HA 0.389 4.708 4.320 -0.001 0.000 0.276 441 A C -0.026 177.610 177.584 0.087 0.000 0.995 441 A CA -0.573 51.464 52.037 0.001 0.000 0.934 441 A CB -0.552 18.475 19.000 0.045 0.000 1.191 441 A HN 0.565 nan 8.150 nan 0.000 0.511 442 C N 0.838 120.148 119.300 0.016 0.000 2.576 442 C HA 0.552 5.012 4.460 -0.001 0.000 0.401 442 C C 0.578 175.633 174.990 0.108 0.000 1.314 442 C CA -0.135 58.898 59.018 0.025 0.000 1.855 442 C CB -0.170 27.547 27.740 -0.037 0.000 2.537 442 C HN 0.519 nan 8.230 nan 0.000 0.578 443 V N 4.812 124.757 119.914 0.052 0.000 2.789 443 V HA 0.507 4.627 4.120 -0.001 0.000 0.311 443 V C -0.119 175.974 176.094 -0.003 0.000 1.073 443 V CA -0.711 61.631 62.300 0.070 0.000 0.921 443 V CB 1.916 33.791 31.823 0.086 0.000 1.009 443 V HN 0.811 nan 8.190 nan 0.000 0.426 444 R N 2.675 123.169 120.500 -0.010 0.000 2.428 444 R HA 0.627 4.966 4.340 -0.001 0.000 0.294 444 R C -1.342 174.878 176.300 -0.134 0.000 1.000 444 R CA -0.468 55.537 56.100 -0.159 0.000 0.960 444 R CB 1.664 31.877 30.300 -0.146 0.000 1.076 444 R HN 0.780 nan 8.270 nan 0.000 0.475 445 Y N -0.724 119.382 120.300 -0.323 0.000 2.570 445 Y HA 0.712 5.261 4.550 -0.001 0.000 0.345 445 Y C -0.818 174.925 175.900 -0.261 0.000 1.014 445 Y CA -1.591 56.206 58.100 -0.505 0.000 1.063 445 Y CB 1.615 39.508 38.460 -0.944 0.000 1.272 445 Y HN 0.542 nan 8.280 nan 0.000 0.477 446 R N 2.162 122.742 120.500 0.133 0.000 2.563 446 R HA 0.393 4.732 4.340 -0.001 0.000 0.262 446 R C -1.379 175.062 176.300 0.235 0.000 1.128 446 R CA -0.771 55.440 56.100 0.185 0.000 0.969 446 R CB 1.523 31.818 30.300 -0.008 0.000 1.251 446 R HN 1.007 nan 8.270 nan 0.000 0.442 447 R N 3.069 123.653 120.500 0.141 0.000 2.583 447 R HA 0.034 4.373 4.340 -0.001 0.000 0.274 447 R C 0.240 176.444 176.300 -0.161 0.000 0.998 447 R CA 0.562 56.495 56.100 -0.279 0.000 1.081 447 R CB 0.484 30.628 30.300 -0.260 0.000 0.940 447 R HN 0.458 nan 8.270 nan 0.000 0.413 448 R N 0.858 121.240 120.500 -0.197 0.000 2.652 448 R HA 0.107 4.446 4.340 -0.001 0.000 0.272 448 R C 0.998 177.244 176.300 -0.090 0.000 1.162 448 R CA 0.004 56.045 56.100 -0.099 0.000 1.199 448 R CB 0.485 30.745 30.300 -0.066 0.000 1.166 448 R HN 0.809 nan 8.270 nan 0.000 0.597 449 T N -1.415 113.104 114.554 -0.057 0.000 13.302 449 T HA -0.272 4.077 4.350 -0.001 0.000 0.419 449 T C 0.453 175.127 174.700 -0.043 0.000 1.442 449 T CA 1.458 63.531 62.100 -0.046 0.000 2.360 449 T CB -1.301 67.537 68.868 -0.051 0.000 2.805 449 T HN 0.949 nan 8.240 nan 0.000 0.605 450 G N 0.000 108.770 108.800 -0.051 0.000 5.446 450 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 450 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 450 G CA 0.000 nan 45.100 nan 0.000 0.502 450 G HN 0.000 nan 8.290 nan 0.000 0.925