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 3a7j_1_A DATA FIRST_RESID 13 DATA SEQUENCE MQNLKADPEE LFTKLEKIGK GSFGEVFKGI DNRTQKVVAI KIIDLEEAED DATA SEQUENCE EIEDIQQEIT VLSQCDSPYV TKYYGSYLKD TKLWIIMEYL GGGSALDLLE DATA SEQUENCE PGPLDETQIA TILREILKGL DYLHSEKKIH RDIKAANVLL SEHGEVKLAD DATA SEQUENCE FGVAGQLTDT QIKRNXFVGT PFWMAPEVIK QSAYDSKADI WSLGITAIEL DATA SEQUENCE ARGEPPHSEL HPMKVLFLIP KNNPPTLEGN YSKPLKEFVE ACLNKEPSFR DATA SEQUENCE PTAKELLKHK FILRNAKKTS YLTELIDRYK RWKAEQS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.302 176.300 0.004 0.000 1.140 13 M CA 0.000 55.303 55.300 0.006 0.000 0.988 13 M CB 0.000 32.605 32.600 0.008 0.000 1.302 14 Q N 1.025 120.826 119.800 0.001 0.000 2.156 14 Q HA -0.185 4.154 4.340 -0.003 0.000 0.211 14 Q C 0.302 176.301 176.000 -0.002 0.000 0.995 14 Q CA 2.294 58.097 55.803 0.000 0.000 0.877 14 Q CB -0.432 28.307 28.738 0.001 0.000 0.920 14 Q HN 0.666 nan 8.270 nan 0.000 0.416 15 N N 0.128 118.831 118.700 0.004 0.000 2.279 15 N HA 0.127 4.866 4.740 -0.003 0.000 0.226 15 N C -0.377 175.109 175.510 -0.041 0.000 1.126 15 N CA -0.215 52.831 53.050 -0.006 0.000 0.846 15 N CB 0.293 38.792 38.487 0.021 0.000 1.050 15 N HN 0.049 nan 8.380 nan 0.000 0.502 16 L N 1.195 122.396 121.223 -0.036 0.000 2.525 16 L HA 0.067 4.406 4.340 -0.003 0.000 0.278 16 L C 0.047 176.841 176.870 -0.126 0.000 1.218 16 L CA 0.642 55.440 54.840 -0.070 0.000 0.878 16 L CB 0.312 42.355 42.059 -0.025 0.000 1.127 16 L HN 0.061 nan 8.230 nan 0.000 0.492 17 K N 3.571 123.818 120.400 -0.256 0.000 2.303 17 K HA 0.917 5.235 4.320 -0.003 0.000 0.233 17 K C -1.016 175.537 176.600 -0.078 0.000 1.046 17 K CA -0.754 55.382 56.287 -0.253 0.000 0.895 17 K CB 1.576 33.695 32.500 -0.635 0.000 1.220 17 K HN 0.734 nan 8.250 nan 0.000 0.470 18 A N 0.313 123.170 122.820 0.060 0.000 2.485 18 A HA 0.475 4.793 4.320 -0.003 0.000 0.292 18 A C -1.268 176.395 177.584 0.132 0.000 1.147 18 A CA -0.576 51.513 52.037 0.086 0.000 0.750 18 A CB 0.671 19.681 19.000 0.016 0.000 1.331 18 A HN 0.846 nan 8.150 nan 0.000 0.419 19 D N 0.042 120.434 120.400 -0.013 0.000 2.812 19 D HA -0.130 4.509 4.640 -0.003 0.000 0.237 19 D C -1.737 174.475 176.300 -0.147 0.000 1.162 19 D CA 0.973 54.917 54.000 -0.093 0.000 0.740 19 D CB -0.904 39.870 40.800 -0.042 0.000 1.000 19 D HN 0.437 nan 8.370 nan 0.000 0.416 20 P HA -0.154 nan 4.420 nan 0.000 0.220 20 P C 1.102 178.201 177.300 -0.335 0.000 1.148 20 P CA 0.996 63.716 63.100 -0.634 0.000 0.803 20 P CB 0.320 31.364 31.700 -1.093 0.000 0.782 21 E N -0.353 119.658 120.200 -0.314 0.000 2.516 21 E HA -0.096 4.253 4.350 -0.003 0.000 0.199 21 E C 1.726 178.270 176.600 -0.092 0.000 1.069 21 E CA 0.193 56.524 56.400 -0.116 0.000 0.876 21 E CB -0.129 29.517 29.700 -0.090 0.000 0.843 21 E HN 0.240 nan 8.360 nan 0.000 0.530 22 E N 0.019 120.150 120.200 -0.115 0.000 2.208 22 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 22 E C 1.658 178.174 176.600 -0.139 0.000 0.988 22 E CA 0.805 57.147 56.400 -0.097 0.000 0.828 22 E CB 0.300 29.959 29.700 -0.068 0.000 0.763 22 E HN 0.348 nan 8.360 nan 0.000 0.478 23 L N -1.816 119.286 121.223 -0.202 0.000 2.749 23 L HA 0.247 4.585 4.340 -0.003 0.000 0.242 23 L C 0.004 176.409 176.870 -0.776 0.000 1.103 23 L CA -0.016 54.557 54.840 -0.446 0.000 0.906 23 L CB 0.553 42.325 42.059 -0.477 0.000 1.228 23 L HN -0.110 nan 8.230 nan 0.000 0.517 24 F N -0.865 119.027 119.950 -0.095 0.000 2.613 24 F HA 0.503 5.028 4.527 -0.003 0.000 0.314 24 F C -0.014 175.804 175.800 0.031 0.000 1.075 24 F CA -0.735 57.248 58.000 -0.029 0.000 0.945 24 F CB 2.099 41.105 39.000 0.010 0.000 1.310 24 F HN -0.416 nan 8.300 nan 0.000 0.467 25 T N 1.756 116.447 114.554 0.227 0.000 2.824 25 T HA 0.254 4.603 4.350 -0.003 0.000 0.282 25 T C -0.747 174.022 174.700 0.115 0.000 0.993 25 T CA -0.898 61.289 62.100 0.145 0.000 0.967 25 T CB 1.473 70.377 68.868 0.060 0.000 0.960 25 T HN 0.345 nan 8.240 nan 0.000 0.441 26 K N 4.494 124.933 120.400 0.065 0.000 2.276 26 K HA 0.446 4.765 4.320 -0.003 0.000 0.283 26 K C -0.525 176.039 176.600 -0.060 0.000 1.044 26 K CA -0.229 55.988 56.287 -0.116 0.000 0.944 26 K CB 0.502 32.794 32.500 -0.346 0.000 1.012 26 K HN 0.546 nan 8.250 nan 0.000 0.472 27 L N 1.649 122.862 121.223 -0.017 0.000 2.790 27 L HA 0.319 4.657 4.340 -0.003 0.000 0.219 27 L C 0.776 177.725 176.870 0.131 0.000 2.006 27 L CA -0.878 53.983 54.840 0.034 0.000 2.500 27 L CB 0.017 42.083 42.059 0.011 0.000 2.732 27 L HN 0.676 nan 8.230 nan 0.000 0.605 28 E N 1.738 122.007 120.200 0.116 0.000 2.374 28 E HA 0.053 4.401 4.350 -0.003 0.000 0.260 28 E C -0.809 175.873 176.600 0.136 0.000 1.101 28 E CA -0.498 55.987 56.400 0.142 0.000 0.907 28 E CB 1.111 30.846 29.700 0.059 0.000 1.014 28 E HN 0.315 nan 8.360 nan 0.000 0.427 29 K N 2.286 122.682 120.400 -0.007 0.000 2.401 29 K HA 0.088 4.406 4.320 -0.003 0.000 0.278 29 K C 0.775 177.249 176.600 -0.210 0.000 1.018 29 K CA -0.013 56.030 56.287 -0.406 0.000 0.981 29 K CB 0.178 32.405 32.500 -0.454 0.000 0.933 29 K HN 0.709 nan 8.250 nan 0.000 0.477 30 I N -0.027 120.411 120.570 -0.219 0.000 4.439 30 I HA 0.419 4.587 4.170 -0.003 0.000 0.331 30 I C 0.405 176.475 176.117 -0.079 0.000 1.345 30 I CA -0.622 60.636 61.300 -0.070 0.000 1.193 30 I CB 1.145 39.176 38.000 0.052 0.000 1.221 30 I HN 0.589 nan 8.210 nan 0.000 0.429 31 G N 1.578 110.284 108.800 -0.156 0.000 2.576 31 G HA2 0.457 4.416 3.960 -0.003 0.000 0.290 31 G HA3 0.457 4.416 3.960 -0.003 0.000 0.290 31 G C -2.159 172.653 174.900 -0.147 0.000 1.442 31 G CA -0.730 44.301 45.100 -0.116 0.000 0.792 31 G HN 0.150 nan 8.290 nan 0.000 0.491 32 K N 0.257 120.597 120.400 -0.101 0.000 2.507 32 K HA 0.669 4.988 4.320 -0.003 0.000 0.251 32 K C 0.236 176.788 176.600 -0.080 0.000 0.943 32 K CA -0.408 55.826 56.287 -0.088 0.000 0.794 32 K CB 1.714 34.172 32.500 -0.070 0.000 1.188 32 K HN 0.825 nan 8.250 nan 0.000 0.428 33 G N 1.004 109.758 108.800 -0.077 0.000 2.782 33 G HA2 0.147 4.105 3.960 -0.003 0.000 0.201 33 G HA3 0.147 4.105 3.960 -0.003 0.000 0.201 33 G C 0.397 175.197 174.900 -0.166 0.000 1.374 33 G CA -0.411 44.620 45.100 -0.114 0.000 1.039 33 G HN 0.589 nan 8.290 nan 0.000 0.576 34 S N -0.754 114.757 115.700 -0.315 0.000 2.355 34 S HA 0.003 4.471 4.470 -0.003 0.000 0.222 34 S C 1.823 176.155 174.600 -0.448 0.000 1.031 34 S CA 1.475 59.350 58.200 -0.542 0.000 0.993 34 S CB -0.311 62.258 63.200 -1.051 0.000 0.859 34 S HN 0.443 nan 8.310 nan 0.000 0.453 35 F N 0.821 120.772 119.950 0.001 0.000 2.480 35 F HA 0.407 4.933 4.527 -0.001 0.000 0.280 35 F C 1.657 177.470 175.800 0.023 0.000 1.002 35 F CA -0.172 57.836 58.000 0.014 0.000 1.325 35 F CB -0.456 38.556 39.000 0.020 0.000 1.134 35 F HN 0.219 nan 8.300 nan 0.000 0.646 36 G N 0.129 109.049 108.800 0.200 0.000 2.601 36 G HA2 0.545 4.503 3.960 -0.003 0.000 0.317 36 G HA3 0.545 4.503 3.960 -0.003 0.000 0.317 36 G C -1.195 173.742 174.900 0.062 0.000 1.246 36 G CA -0.545 44.636 45.100 0.136 0.000 1.012 36 G HN 0.041 nan 8.290 nan 0.000 0.494 37 E N -1.014 119.225 120.200 0.065 0.000 2.242 37 E HA 0.472 4.821 4.350 -0.003 0.000 0.275 37 E C -0.919 175.638 176.600 -0.072 0.000 1.002 37 E CA -0.586 55.785 56.400 -0.049 0.000 0.841 37 E CB 2.479 32.147 29.700 -0.054 0.000 1.109 37 E HN 0.114 nan 8.360 nan 0.000 0.394 38 V N 3.381 123.145 119.914 -0.249 0.000 2.495 38 V HA 0.435 4.553 4.120 -0.003 0.000 0.298 38 V C -0.848 175.022 176.094 -0.374 0.000 1.031 38 V CA -0.657 61.552 62.300 -0.153 0.000 0.871 38 V CB 0.604 32.383 31.823 -0.072 0.000 0.988 38 V HN 0.507 nan 8.190 nan 0.000 0.432 39 F N 2.137 122.035 119.950 -0.087 0.000 2.561 39 F HA 0.565 5.091 4.527 -0.001 0.000 0.321 39 F C 0.255 176.019 175.800 -0.059 0.000 1.065 39 F CA -0.927 57.018 58.000 -0.092 0.000 0.934 39 F CB 1.872 40.758 39.000 -0.189 0.000 1.215 39 F HN 0.316 nan 8.300 nan 0.000 0.471 40 K N 0.681 121.162 120.400 0.136 0.000 2.202 40 K HA 0.685 5.003 4.320 -0.003 0.000 0.264 40 K C -0.150 176.459 176.600 0.015 0.000 1.010 40 K CA -0.140 56.165 56.287 0.029 0.000 0.940 40 K CB 0.824 33.285 32.500 -0.064 0.000 0.983 40 K HN 0.880 nan 8.250 nan 0.000 0.475 41 G N 2.114 110.900 108.800 -0.024 0.000 2.727 41 G HA2 0.588 4.546 3.960 -0.003 0.000 0.289 41 G HA3 0.588 4.546 3.960 -0.003 0.000 0.289 41 G C -1.806 173.115 174.900 0.036 0.000 1.418 41 G CA -0.793 44.310 45.100 0.006 0.000 0.818 41 G HN 0.670 nan 8.290 nan 0.000 0.486 42 I N -0.013 120.626 120.570 0.116 0.000 2.752 42 I HA 0.350 4.518 4.170 -0.003 0.000 0.295 42 I C -1.407 174.813 176.117 0.172 0.000 1.219 42 I CA -0.880 60.480 61.300 0.100 0.000 1.030 42 I CB 2.312 40.323 38.000 0.017 0.000 1.259 42 I HN 0.482 nan 8.210 nan 0.000 0.423 43 D N 5.594 126.055 120.400 0.103 0.000 2.371 43 D HA 0.055 4.693 4.640 -0.003 0.000 0.256 43 D C 0.476 176.657 176.300 -0.198 0.000 1.193 43 D CA 0.182 54.083 54.000 -0.166 0.000 0.881 43 D CB 0.975 41.690 40.800 -0.141 0.000 1.143 43 D HN 0.500 nan 8.370 nan 0.000 0.473 44 N N 3.364 121.890 118.700 -0.290 0.000 2.381 44 N HA -0.128 4.610 4.740 -0.003 0.000 0.182 44 N C 1.537 176.953 175.510 -0.156 0.000 1.025 44 N CA 0.537 53.478 53.050 -0.181 0.000 0.888 44 N CB -0.004 38.375 38.487 -0.181 0.000 0.965 44 N HN 0.550 nan 8.380 nan 0.000 0.438 45 R N 0.248 120.632 120.500 -0.192 0.000 2.087 45 R HA 0.014 4.352 4.340 -0.003 0.000 0.216 45 R C 1.649 177.887 176.300 -0.103 0.000 1.114 45 R CA 1.468 57.486 56.100 -0.136 0.000 1.002 45 R CB -0.073 30.139 30.300 -0.147 0.000 0.903 45 R HN 0.285 nan 8.270 nan 0.000 0.445 46 T N -2.289 112.199 114.554 -0.111 0.000 3.065 46 T HA 0.108 4.456 4.350 -0.003 0.000 0.252 46 T C 0.527 175.193 174.700 -0.057 0.000 1.099 46 T CA 0.209 62.265 62.100 -0.074 0.000 1.063 46 T CB 0.208 69.033 68.868 -0.072 0.000 0.948 46 T HN 0.391 nan 8.240 nan 0.000 0.506 47 Q N -0.576 119.186 119.800 -0.064 0.000 2.489 47 Q HA -0.169 4.169 4.340 -0.003 0.000 0.259 47 Q C -0.200 175.783 176.000 -0.027 0.000 0.934 47 Q CA 0.737 56.515 55.803 -0.043 0.000 1.131 47 Q CB -1.468 27.250 28.738 -0.034 0.000 1.472 47 Q HN 0.484 nan 8.270 nan 0.000 0.560 48 K N 1.022 121.406 120.400 -0.027 0.000 2.276 48 K HA 0.393 4.712 4.320 -0.003 0.000 0.283 48 K C -0.445 176.161 176.600 0.010 0.000 1.044 48 K CA -0.238 56.046 56.287 -0.005 0.000 0.944 48 K CB 1.136 33.628 32.500 -0.014 0.000 1.012 48 K HN 0.046 nan 8.250 nan 0.000 0.472 49 V N 5.645 125.559 119.914 -0.000 0.000 2.686 49 V HA 0.268 4.386 4.120 -0.003 0.000 0.295 49 V C 0.136 176.252 176.094 0.036 0.000 1.055 49 V CA -0.127 62.145 62.300 -0.048 0.000 1.050 49 V CB 0.918 32.618 31.823 -0.204 0.000 0.984 49 V HN 0.682 nan 8.190 nan 0.000 0.482 50 V N 1.971 121.916 119.914 0.052 0.000 3.156 50 V HA 1.041 5.159 4.120 -0.003 0.000 0.311 50 V C -0.234 175.957 176.094 0.161 0.000 1.208 50 V CA -0.915 61.485 62.300 0.167 0.000 1.063 50 V CB 1.870 33.775 31.823 0.137 0.000 1.098 50 V HN 1.026 nan 8.190 nan 0.000 0.452 51 A N 1.112 124.060 122.820 0.214 0.000 2.337 51 A HA 0.923 5.241 4.320 -0.003 0.000 0.329 51 A C -0.689 176.936 177.584 0.069 0.000 1.146 51 A CA -0.736 51.407 52.037 0.178 0.000 0.800 51 A CB 0.852 19.975 19.000 0.206 0.000 1.220 51 A HN 0.886 nan 8.150 nan 0.000 0.472 52 I N 1.719 122.305 120.570 0.026 0.000 2.439 52 I HA 0.315 4.484 4.170 -0.003 0.000 0.285 52 I C -0.106 176.011 176.117 -0.001 0.000 1.021 52 I CA -0.413 60.846 61.300 -0.068 0.000 1.091 52 I CB 1.929 39.745 38.000 -0.307 0.000 1.242 52 I HN 0.674 nan 8.210 nan 0.000 0.439 53 K N 7.331 127.751 120.400 0.032 0.000 2.234 53 K HA 0.610 4.928 4.320 -0.003 0.000 0.277 53 K C -1.036 175.598 176.600 0.057 0.000 1.038 53 K CA -0.417 55.912 56.287 0.070 0.000 0.888 53 K CB 1.040 33.596 32.500 0.093 0.000 1.091 53 K HN 0.549 nan 8.250 nan 0.000 0.467 54 I N 6.298 126.912 120.570 0.074 0.000 2.354 54 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 54 I C -0.314 175.891 176.117 0.147 0.000 0.989 54 I CA -0.783 60.550 61.300 0.054 0.000 1.188 54 I CB 1.434 39.385 38.000 -0.082 0.000 1.342 54 I HN 0.475 nan 8.210 nan 0.000 0.457 55 I N 4.746 125.422 120.570 0.176 0.000 2.406 55 I HA 0.229 4.397 4.170 -0.003 0.000 0.290 55 I C -0.706 175.501 176.117 0.150 0.000 0.999 55 I CA -0.571 60.824 61.300 0.158 0.000 1.124 55 I CB 2.022 40.111 38.000 0.148 0.000 1.289 55 I HN 0.520 nan 8.210 nan 0.000 0.441 56 D N 5.978 126.452 120.400 0.124 0.000 2.380 56 D HA 0.294 4.933 4.640 -0.003 0.000 0.230 56 D C 0.815 177.158 176.300 0.071 0.000 1.154 56 D CA -0.271 53.791 54.000 0.103 0.000 0.859 56 D CB 1.007 41.864 40.800 0.094 0.000 1.045 56 D HN 0.427 nan 8.370 nan 0.000 0.495 57 L N 2.844 124.106 121.223 0.065 0.000 2.291 57 L HA 0.033 4.371 4.340 -0.003 0.000 0.214 57 L C 2.121 179.005 176.870 0.024 0.000 1.120 57 L CA 0.529 55.391 54.840 0.037 0.000 0.799 57 L CB -0.239 41.844 42.059 0.040 0.000 0.925 57 L HN 0.561 nan 8.230 nan 0.000 0.446 58 E N 0.707 120.927 120.200 0.034 0.000 2.150 58 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 58 E C 2.018 178.630 176.600 0.021 0.000 0.985 58 E CA 1.001 57.417 56.400 0.026 0.000 0.814 58 E CB 0.255 29.974 29.700 0.033 0.000 0.752 58 E HN 0.460 nan 8.360 nan 0.000 0.466 59 E N 0.186 120.402 120.200 0.027 0.000 2.170 59 E HA 0.062 4.410 4.350 -0.003 0.000 0.191 59 E C 0.089 176.687 176.600 -0.005 0.000 0.981 59 E CA 0.452 56.865 56.400 0.023 0.000 0.830 59 E CB 0.043 29.769 29.700 0.043 0.000 0.775 59 E HN 0.265 nan 8.360 nan 0.000 0.470 60 A N 1.462 124.270 122.820 -0.020 0.000 2.561 60 A HA -0.056 4.262 4.320 -0.003 0.000 0.251 60 A C 0.447 177.986 177.584 -0.075 0.000 1.062 60 A CA 0.179 52.171 52.037 -0.074 0.000 0.761 60 A CB 0.159 19.120 19.000 -0.065 0.000 0.986 60 A HN 0.216 nan 8.150 nan 0.000 0.510 61 E N 1.595 121.727 120.200 -0.112 0.000 2.587 61 E HA 0.085 4.433 4.350 -0.003 0.000 0.260 61 E C -0.093 176.452 176.600 -0.092 0.000 0.928 61 E CA 0.297 56.649 56.400 -0.080 0.000 1.084 61 E CB -0.103 29.560 29.700 -0.061 0.000 2.100 61 E HN 0.674 nan 8.360 nan 0.000 0.551 62 D N 0.990 121.324 120.400 -0.110 0.000 2.559 62 D HA 0.028 4.666 4.640 -0.003 0.000 0.234 62 D C 0.701 176.914 176.300 -0.146 0.000 1.226 62 D CA 0.112 54.057 54.000 -0.091 0.000 0.830 62 D CB 0.457 41.232 40.800 -0.042 0.000 1.028 62 D HN 0.235 nan 8.370 nan 0.000 0.492 63 E N 0.119 120.150 120.200 -0.283 0.000 2.481 63 E HA 0.047 4.395 4.350 -0.003 0.000 0.198 63 E C 1.760 178.199 176.600 -0.269 0.000 1.027 63 E CA -0.069 56.062 56.400 -0.447 0.000 0.900 63 E CB 0.001 28.927 29.700 -1.290 0.000 0.993 63 E HN 0.266 nan 8.360 nan 0.000 0.482 64 I N 1.799 122.266 120.570 -0.172 0.000 2.264 64 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 64 I C 2.211 178.300 176.117 -0.047 0.000 1.111 64 I CA 1.312 62.559 61.300 -0.089 0.000 1.382 64 I CB -0.310 37.655 38.000 -0.059 0.000 1.060 64 I HN 0.015 nan 8.210 nan 0.000 0.418 65 E N 1.030 121.205 120.200 -0.041 0.000 2.085 65 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 65 E C 1.688 178.289 176.600 0.003 0.000 0.994 65 E CA 1.494 57.886 56.400 -0.013 0.000 0.801 65 E CB -0.421 29.275 29.700 -0.007 0.000 0.743 65 E HN 0.540 nan 8.360 nan 0.000 0.453 66 D N 0.563 120.967 120.400 0.007 0.000 2.178 66 D HA -0.073 4.566 4.640 -0.003 0.000 0.202 66 D C 2.099 178.435 176.300 0.060 0.000 0.974 66 D CA 0.530 54.560 54.000 0.050 0.000 0.841 66 D CB -0.260 40.607 40.800 0.111 0.000 0.953 66 D HN 0.210 nan 8.370 nan 0.000 0.478 67 I N 0.343 120.937 120.570 0.040 0.000 2.252 67 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 67 I C 2.431 178.576 176.117 0.046 0.000 1.102 67 I CA 0.938 62.273 61.300 0.060 0.000 1.385 67 I CB -0.125 37.902 38.000 0.045 0.000 1.064 67 I HN -0.070 nan 8.210 nan 0.000 0.414 68 Q N 0.873 120.688 119.800 0.025 0.000 2.124 68 Q HA -0.282 4.057 4.340 -0.003 0.000 0.202 68 Q C 2.114 178.118 176.000 0.006 0.000 0.977 68 Q CA 1.731 57.544 55.803 0.015 0.000 0.850 68 Q CB -0.148 28.594 28.738 0.006 0.000 0.901 68 Q HN 0.369 nan 8.270 nan 0.000 0.429 69 Q N 0.470 120.278 119.800 0.013 0.000 2.119 69 Q HA -0.179 4.160 4.340 -0.003 0.000 0.201 69 Q C 1.811 177.818 176.000 0.012 0.000 0.972 69 Q CA 2.031 57.840 55.803 0.010 0.000 0.847 69 Q CB -0.200 28.550 28.738 0.021 0.000 0.903 69 Q HN 0.615 nan 8.270 nan 0.000 0.433 70 E N -0.357 119.867 120.200 0.039 0.000 2.051 70 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 70 E C 1.869 178.456 176.600 -0.022 0.000 0.991 70 E CA 1.519 57.956 56.400 0.061 0.000 0.799 70 E CB -0.234 29.527 29.700 0.101 0.000 0.748 70 E HN 0.519 nan 8.360 nan 0.000 0.449 71 I N 0.760 121.312 120.570 -0.031 0.000 2.226 71 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 71 I C 2.491 178.454 176.117 -0.256 0.000 1.100 71 I CA 1.412 62.633 61.300 -0.131 0.000 1.374 71 I CB -0.380 37.616 38.000 -0.006 0.000 1.057 71 I HN 0.179 nan 8.210 nan 0.000 0.413 72 T N 0.479 114.948 114.554 -0.141 0.000 2.652 72 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 72 T C 2.017 176.604 174.700 -0.188 0.000 1.039 72 T CA 1.529 63.544 62.100 -0.143 0.000 1.153 72 T CB -0.363 68.462 68.868 -0.071 0.000 0.863 72 T HN 0.102 nan 8.240 nan 0.000 0.428 73 V N 1.444 121.263 119.914 -0.158 0.000 2.295 73 V HA -0.111 4.007 4.120 -0.003 0.000 0.246 73 V C 2.523 178.413 176.094 -0.341 0.000 1.049 73 V CA 1.441 63.627 62.300 -0.190 0.000 1.024 73 V CB -0.720 31.044 31.823 -0.098 0.000 0.648 73 V HN 0.418 nan 8.190 nan 0.000 0.447 74 L N 0.872 121.845 121.223 -0.415 0.000 2.042 74 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 74 L C 2.724 179.262 176.870 -0.553 0.000 1.076 74 L CA 1.965 56.503 54.840 -0.503 0.000 0.749 74 L CB -0.687 41.109 42.059 -0.440 0.000 0.893 74 L HN 0.582 nan 8.230 nan 0.000 0.432 75 S N -0.966 114.283 115.700 -0.752 0.000 2.423 75 S HA -0.210 4.258 4.470 -0.003 0.000 0.231 75 S C 1.719 176.200 174.600 -0.198 0.000 1.014 75 S CA 0.831 58.692 58.200 -0.565 0.000 0.965 75 S CB -0.231 62.671 63.200 -0.497 0.000 0.785 75 S HN 0.529 nan 8.310 nan 0.000 0.495 76 Q N -0.345 119.343 119.800 -0.186 0.000 2.392 76 Q HA 0.272 4.610 4.340 -0.003 0.000 0.203 76 Q C -0.173 175.809 176.000 -0.030 0.000 0.917 76 Q CA -0.135 55.617 55.803 -0.085 0.000 0.939 76 Q CB 0.243 28.933 28.738 -0.080 0.000 1.063 76 Q HN 0.515 nan 8.270 nan 0.000 0.516 77 C N 1.258 120.515 119.300 -0.072 0.000 2.358 77 C HA 0.405 4.863 4.460 -0.003 0.000 0.342 77 C C -0.007 174.964 174.990 -0.031 0.000 1.234 77 C CA -0.800 58.238 59.018 0.032 0.000 1.969 77 C CB 0.901 28.588 27.740 -0.088 0.000 2.346 77 C HN 0.262 nan 8.230 nan 0.000 0.525 78 D N 1.594 121.970 120.400 -0.041 0.000 2.364 78 D HA 0.377 5.016 4.640 -0.003 0.000 0.251 78 D C -0.874 175.199 176.300 -0.378 0.000 1.282 78 D CA 0.355 54.271 54.000 -0.140 0.000 0.927 78 D CB 0.906 41.691 40.800 -0.025 0.000 1.267 78 D HN 0.561 nan 8.370 nan 0.000 0.531 79 S N 2.691 118.088 115.700 -0.504 0.000 2.541 79 S HA 0.596 5.064 4.470 -0.003 0.000 0.271 79 S C -2.308 172.021 174.600 -0.452 0.000 1.133 79 S CA -1.202 56.611 58.200 -0.645 0.000 0.876 79 S CB 1.822 64.340 63.200 -1.137 0.000 1.105 79 S HN 0.051 nan 8.310 nan 0.000 0.470 80 P HA 0.102 nan 4.420 nan 0.000 0.230 80 P C -0.166 176.743 177.300 -0.652 0.000 1.158 80 P CA 0.796 63.536 63.100 -0.601 0.000 0.769 80 P CB -0.104 31.126 31.700 -0.784 0.000 0.807 81 Y N -1.995 118.236 120.300 -0.115 0.000 2.485 81 Y HA 0.246 4.794 4.550 -0.003 0.000 0.260 81 Y C 0.662 176.556 175.900 -0.010 0.000 1.173 81 Y CA -0.401 57.670 58.100 -0.049 0.000 1.252 81 Y CB 0.125 38.571 38.460 -0.022 0.000 1.123 81 Y HN -0.304 nan 8.280 nan 0.000 0.524 82 V N 0.533 120.448 119.914 0.002 0.000 2.638 82 V HA 0.223 4.341 4.120 -0.003 0.000 0.306 82 V C -0.012 176.079 176.094 -0.006 0.000 1.052 82 V CA -1.498 60.840 62.300 0.062 0.000 0.885 82 V CB 1.867 33.671 31.823 -0.032 0.000 0.999 82 V HN 0.327 nan 8.190 nan 0.000 0.424 83 T N 1.675 116.276 114.554 0.078 0.000 2.800 83 T HA 0.016 4.364 4.350 -0.003 0.000 0.283 83 T C -0.071 174.597 174.700 -0.054 0.000 0.999 83 T CA 0.020 62.137 62.100 0.029 0.000 1.176 83 T CB -0.099 68.827 68.868 0.097 0.000 0.973 83 T HN 0.685 nan 8.240 nan 0.000 0.519 84 K N 3.027 123.354 120.400 -0.121 0.000 2.382 84 K HA 0.186 4.504 4.320 -0.003 0.000 0.275 84 K C -0.604 175.800 176.600 -0.326 0.000 1.009 84 K CA -0.685 55.461 56.287 -0.234 0.000 0.970 84 K CB 0.350 32.670 32.500 -0.300 0.000 0.934 84 K HN 0.775 nan 8.250 nan 0.000 0.479 85 Y N 3.800 123.849 120.300 -0.417 0.000 2.342 85 Y HA 0.158 4.706 4.550 -0.003 0.000 0.334 85 Y C -0.422 175.232 175.900 -0.409 0.000 1.067 85 Y CA -0.265 57.636 58.100 -0.332 0.000 1.128 85 Y CB 0.852 39.213 38.460 -0.165 0.000 1.200 85 Y HN 0.712 nan 8.280 nan 0.000 0.464 86 Y N 3.314 123.389 120.300 -0.375 0.000 2.535 86 Y HA 0.470 5.018 4.550 -0.003 0.000 0.266 86 Y C 1.132 176.733 175.900 -0.497 0.000 1.088 86 Y CA 0.166 58.099 58.100 -0.278 0.000 1.285 86 Y CB 1.299 39.711 38.460 -0.081 0.000 1.166 86 Y HN 0.798 nan 8.280 nan 0.000 0.525 87 G N -0.538 107.696 108.800 -0.944 0.000 2.350 87 G HA2 0.259 4.217 3.960 -0.003 0.000 0.304 87 G HA3 0.259 4.217 3.960 -0.003 0.000 0.304 87 G C -1.592 173.082 174.900 -0.376 0.000 1.421 87 G CA -0.926 43.740 45.100 -0.723 0.000 0.934 87 G HN -0.162 nan 8.290 nan 0.000 0.632 88 S N -0.510 115.077 115.700 -0.189 0.000 2.500 88 S HA 0.836 5.304 4.470 -0.003 0.000 0.301 88 S C -1.429 173.055 174.600 -0.193 0.000 1.092 88 S CA -0.399 57.828 58.200 0.045 0.000 1.030 88 S CB 1.265 64.570 63.200 0.175 0.000 1.031 88 S HN 0.500 nan 8.310 nan 0.000 0.483 89 Y N 1.250 121.602 120.300 0.086 0.000 2.477 89 Y HA 0.572 5.120 4.550 -0.003 0.000 0.347 89 Y C -0.551 175.332 175.900 -0.028 0.000 0.981 89 Y CA -1.054 57.047 58.100 0.002 0.000 1.033 89 Y CB 1.303 39.717 38.460 -0.076 0.000 1.245 89 Y HN 0.473 nan 8.280 nan 0.000 0.455 90 L N 3.873 125.138 121.223 0.070 0.000 2.289 90 L HA 0.629 4.967 4.340 -0.003 0.000 0.285 90 L C -0.905 175.922 176.870 -0.072 0.000 1.049 90 L CA -0.745 54.106 54.840 0.018 0.000 0.804 90 L CB 0.924 42.992 42.059 0.014 0.000 1.195 90 L HN 0.579 nan 8.230 nan 0.000 0.428 91 K N 4.277 124.617 120.400 -0.100 0.000 2.705 91 K HA 0.443 4.761 4.320 -0.003 0.000 0.238 91 K C -0.478 176.092 176.600 -0.050 0.000 0.996 91 K CA -0.242 55.943 56.287 -0.171 0.000 1.007 91 K CB 0.172 32.410 32.500 -0.436 0.000 1.206 91 K HN 0.781 nan 8.250 nan 0.000 0.488 92 D N 0.285 120.666 120.400 -0.031 0.000 3.685 92 D HA -0.271 4.367 4.640 -0.003 0.000 0.152 92 D C 0.393 176.707 176.300 0.024 0.000 0.966 92 D CA 2.512 56.512 54.000 0.001 0.000 1.085 92 D CB -1.017 39.789 40.800 0.010 0.000 0.521 92 D HN 0.599 nan 8.370 nan 0.000 0.543 93 T N -1.167 113.412 114.554 0.042 0.000 3.272 93 T HA 0.201 4.549 4.350 -0.003 0.000 0.250 93 T C 0.566 175.315 174.700 0.082 0.000 1.082 93 T CA 0.332 62.464 62.100 0.052 0.000 0.968 93 T CB 0.129 69.027 68.868 0.049 0.000 1.015 93 T HN 0.175 nan 8.240 nan 0.000 0.563 94 K N 0.734 121.198 120.400 0.107 0.000 2.281 94 K HA 0.631 4.950 4.320 -0.003 0.000 0.242 94 K C -1.367 175.357 176.600 0.207 0.000 0.971 94 K CA -1.079 55.316 56.287 0.179 0.000 0.834 94 K CB 2.519 35.183 32.500 0.272 0.000 1.181 94 K HN 0.140 nan 8.250 nan 0.000 0.435 95 L N 1.174 122.555 121.223 0.264 0.000 2.341 95 L HA 0.498 4.837 4.340 -0.003 0.000 0.278 95 L C -1.789 175.359 176.870 0.465 0.000 1.005 95 L CA -0.283 54.727 54.840 0.283 0.000 0.818 95 L CB 0.913 43.088 42.059 0.194 0.000 1.259 95 L HN 0.446 nan 8.230 nan 0.000 0.418 96 W N 6.467 127.839 121.300 0.119 0.000 2.376 96 W HA 0.569 5.228 4.660 -0.002 0.000 0.312 96 W C -0.556 176.050 176.519 0.144 0.000 1.060 96 W CA -0.929 56.479 57.345 0.106 0.000 1.221 96 W CB 1.123 30.619 29.460 0.059 0.000 1.281 96 W HN 0.294 nan 8.180 nan 0.000 0.456 97 I N 5.764 126.510 120.570 0.293 0.000 2.330 97 I HA 0.315 4.484 4.170 -0.003 0.000 0.289 97 I C -0.065 176.142 176.117 0.150 0.000 1.001 97 I CA -0.758 60.689 61.300 0.246 0.000 1.193 97 I CB 0.728 38.870 38.000 0.237 0.000 1.345 97 I HN 0.119 nan 8.210 nan 0.000 0.461 98 I N 7.298 127.916 120.570 0.081 0.000 2.336 98 I HA 0.481 4.649 4.170 -0.003 0.000 0.292 98 I C -0.105 176.035 176.117 0.039 0.000 0.991 98 I CA -0.268 61.021 61.300 -0.018 0.000 1.227 98 I CB 1.312 39.169 38.000 -0.237 0.000 1.366 98 I HN 0.520 nan 8.210 nan 0.000 0.466 99 M N 3.703 123.371 119.600 0.115 0.000 2.716 99 M HA 0.354 4.833 4.480 -0.003 0.000 0.278 99 M C -0.381 176.040 176.300 0.202 0.000 1.281 99 M CA -0.816 54.522 55.300 0.063 0.000 0.814 99 M CB 2.076 34.722 32.600 0.077 0.000 1.719 99 M HN 0.438 nan 8.290 nan 0.000 0.457 100 E N 1.044 121.289 120.200 0.074 0.000 2.502 100 E HA -0.061 4.287 4.350 -0.003 0.000 0.261 100 E C -1.648 175.081 176.600 0.215 0.000 0.974 100 E CA 0.098 56.627 56.400 0.214 0.000 0.936 100 E CB 0.584 30.315 29.700 0.053 0.000 0.926 100 E HN 0.470 nan 8.360 nan 0.000 0.459 101 Y N 5.312 125.690 120.300 0.130 0.000 2.336 101 Y HA 0.333 4.881 4.550 -0.002 0.000 0.335 101 Y C -1.028 174.908 175.900 0.061 0.000 1.046 101 Y CA -0.537 57.612 58.100 0.082 0.000 1.198 101 Y CB 0.535 39.043 38.460 0.080 0.000 1.182 101 Y HN 0.437 nan 8.280 nan 0.000 0.502 102 L N 6.629 127.513 121.223 -0.565 0.000 2.345 102 L HA 0.390 4.728 4.340 -0.003 0.000 0.274 102 L C 0.805 177.214 176.870 -0.768 0.000 0.999 102 L CA -0.459 54.087 54.840 -0.490 0.000 0.849 102 L CB 1.732 43.660 42.059 -0.219 0.000 1.220 102 L HN 0.988 nan 8.230 nan 0.000 0.422 103 G N 1.097 109.430 108.800 -0.778 0.000 3.284 103 G HA2 0.112 4.071 3.960 -0.003 0.000 0.236 103 G HA3 0.112 4.071 3.960 -0.003 0.000 0.236 103 G C 1.061 175.861 174.900 -0.167 0.000 1.158 103 G CA 0.500 45.306 45.100 -0.489 0.000 0.774 103 G HN 0.770 nan 8.290 nan 0.000 0.545 104 G N -0.402 108.296 108.800 -0.169 0.000 2.744 104 G HA2 0.452 4.410 3.960 -0.003 0.000 0.211 104 G HA3 0.452 4.410 3.960 -0.003 0.000 0.211 104 G C 0.831 175.674 174.900 -0.095 0.000 1.146 104 G CA 0.582 45.624 45.100 -0.097 0.000 0.787 104 G HN 1.249 nan 8.290 nan 0.000 0.534 105 G N -0.599 108.117 108.800 -0.139 0.000 2.587 105 G HA2 0.321 4.279 3.960 -0.003 0.000 0.686 105 G HA3 0.321 4.279 3.960 -0.003 0.000 0.686 105 G C -0.048 174.722 174.900 -0.217 0.000 1.236 105 G CA -0.100 44.872 45.100 -0.213 0.000 0.820 105 G HN 1.208 nan 8.290 nan 0.000 0.645 106 S N 0.136 115.699 115.700 -0.229 0.000 2.645 106 S HA 0.740 5.208 4.470 -0.003 0.000 0.266 106 S C 1.879 176.354 174.600 -0.208 0.000 1.258 106 S CA 0.587 58.675 58.200 -0.188 0.000 0.990 106 S CB 1.654 64.754 63.200 -0.166 0.000 0.967 106 S HN 2.358 nan 8.310 nan 0.000 0.556 107 A N 0.572 123.295 122.820 -0.161 0.000 1.933 107 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 107 A C 2.014 179.504 177.584 -0.157 0.000 1.175 107 A CA 1.501 53.451 52.037 -0.145 0.000 0.628 107 A CB -1.021 17.915 19.000 -0.107 0.000 0.814 107 A HN 0.878 nan 8.150 nan 0.000 0.444 108 L N 0.204 121.338 121.223 -0.149 0.000 2.017 108 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 108 L C 1.655 178.414 176.870 -0.186 0.000 1.073 108 L CA 2.446 57.210 54.840 -0.126 0.000 0.745 108 L CB -0.705 41.296 42.059 -0.096 0.000 0.894 108 L HN 0.345 nan 8.230 nan 0.000 0.432 109 D N -0.368 119.873 120.400 -0.265 0.000 2.123 109 D HA -0.202 4.436 4.640 -0.003 0.000 0.196 109 D C 2.241 178.192 176.300 -0.580 0.000 0.992 109 D CA 1.582 55.317 54.000 -0.442 0.000 0.833 109 D CB -0.230 40.144 40.800 -0.711 0.000 0.954 109 D HN 0.379 nan 8.370 nan 0.000 0.455 110 L N 0.220 121.158 121.223 -0.476 0.000 2.456 110 L HA -0.042 4.296 4.340 -0.003 0.000 0.224 110 L C 2.217 178.954 176.870 -0.223 0.000 1.148 110 L CA 0.166 54.802 54.840 -0.340 0.000 0.825 110 L CB -0.134 41.787 42.059 -0.230 0.000 0.937 110 L HN 0.013 nan 8.230 nan 0.000 0.450 111 L N -0.819 120.275 121.223 -0.215 0.000 2.418 111 L HA -0.058 4.280 4.340 -0.003 0.000 0.218 111 L C 2.369 179.094 176.870 -0.241 0.000 1.125 111 L CA 0.375 55.110 54.840 -0.175 0.000 0.835 111 L CB -0.191 41.794 42.059 -0.124 0.000 0.953 111 L HN 0.259 nan 8.230 nan 0.000 0.454 112 E N 0.569 120.569 120.200 -0.335 0.000 2.085 112 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 112 E C -0.542 175.557 176.600 -0.835 0.000 0.994 112 E CA 1.274 57.348 56.400 -0.544 0.000 0.801 112 E CB -1.009 28.270 29.700 -0.701 0.000 0.743 112 E HN 0.495 nan 8.360 nan 0.000 0.453 113 P HA 0.001 nan 4.420 nan 0.000 0.223 113 P C 0.219 177.329 177.300 -0.316 0.000 1.151 113 P CA 1.144 63.728 63.100 -0.860 0.000 0.787 113 P CB 0.340 31.742 31.700 -0.496 0.000 0.788 114 G N -1.976 106.687 108.800 -0.228 0.000 2.337 114 G HA2 0.264 4.222 3.960 -0.003 0.000 0.298 114 G HA3 0.264 4.222 3.960 -0.003 0.000 0.298 114 G C -3.402 171.446 174.900 -0.086 0.000 1.335 114 G CA -0.909 44.125 45.100 -0.110 0.000 0.875 114 G HN -0.335 nan 8.290 nan 0.000 0.579 115 P HA 0.500 nan 4.420 nan 0.000 0.272 115 P C 0.028 177.314 177.300 -0.022 0.000 1.230 115 P CA -0.456 62.627 63.100 -0.028 0.000 0.788 115 P CB 0.624 32.321 31.700 -0.004 0.000 0.949 116 L N 1.452 122.668 121.223 -0.012 0.000 2.421 116 L HA 0.353 4.691 4.340 -0.003 0.000 0.263 116 L C 0.800 177.682 176.870 0.021 0.000 1.122 116 L CA -0.678 54.160 54.840 -0.004 0.000 0.804 116 L CB 0.464 42.517 42.059 -0.010 0.000 1.150 116 L HN 0.470 nan 8.230 nan 0.000 0.457 117 D N -0.941 119.470 120.400 0.018 0.000 2.387 117 D HA 0.104 4.742 4.640 -0.003 0.000 0.255 117 D C 0.483 176.818 176.300 0.060 0.000 1.081 117 D CA -0.602 53.416 54.000 0.031 0.000 0.994 117 D CB 0.729 41.532 40.800 0.006 0.000 1.127 117 D HN 0.474 nan 8.370 nan 0.000 0.513 118 E N -0.589 119.668 120.200 0.095 0.000 2.204 118 E HA -0.140 4.208 4.350 -0.003 0.000 0.195 118 E C 1.506 178.158 176.600 0.086 0.000 0.990 118 E CA 1.313 57.822 56.400 0.181 0.000 0.821 118 E CB -0.157 29.704 29.700 0.268 0.000 0.750 118 E HN 0.533 nan 8.360 nan 0.000 0.477 119 T N 1.256 115.807 114.554 -0.005 0.000 2.777 119 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 119 T C 1.840 176.511 174.700 -0.049 0.000 1.040 119 T CA 1.104 63.160 62.100 -0.073 0.000 1.141 119 T CB -0.094 68.721 68.868 -0.090 0.000 0.868 119 T HN 0.198 nan 8.240 nan 0.000 0.444 120 Q N 0.264 120.055 119.800 -0.014 0.000 2.084 120 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 120 Q C 2.342 178.340 176.000 -0.004 0.000 0.978 120 Q CA 1.226 57.026 55.803 -0.005 0.000 0.844 120 Q CB -0.354 28.384 28.738 -0.001 0.000 0.898 120 Q HN 0.503 nan 8.270 nan 0.000 0.426 121 I N 0.688 121.275 120.570 0.028 0.000 2.179 121 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 121 I C 2.420 178.562 176.117 0.043 0.000 1.088 121 I CA 1.074 62.400 61.300 0.043 0.000 1.357 121 I CB -0.408 37.646 38.000 0.090 0.000 1.051 121 I HN 0.172 nan 8.210 nan 0.000 0.409 122 A N 0.123 122.948 122.820 0.008 0.000 1.972 122 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 122 A C 2.366 179.854 177.584 -0.160 0.000 1.169 122 A CA 2.280 54.178 52.037 -0.232 0.000 0.635 122 A CB -0.973 17.587 19.000 -0.733 0.000 0.810 122 A HN 0.395 nan 8.150 nan 0.000 0.446 123 T N 0.190 114.684 114.554 -0.100 0.000 2.777 123 T HA -0.037 4.311 4.350 -0.003 0.000 0.266 123 T C 1.799 176.476 174.700 -0.039 0.000 1.040 123 T CA 1.422 63.489 62.100 -0.055 0.000 1.141 123 T CB -0.335 68.526 68.868 -0.010 0.000 0.868 123 T HN 0.422 nan 8.240 nan 0.000 0.444 124 I N 0.701 121.251 120.570 -0.035 0.000 2.252 124 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 124 I C 2.241 178.334 176.117 -0.041 0.000 1.102 124 I CA 1.081 62.362 61.300 -0.032 0.000 1.385 124 I CB -0.362 37.616 38.000 -0.036 0.000 1.064 124 I HN 0.185 nan 8.210 nan 0.000 0.414 125 L N 0.296 121.487 121.223 -0.054 0.000 2.042 125 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 125 L C 2.782 179.634 176.870 -0.030 0.000 1.076 125 L CA 1.367 56.176 54.840 -0.051 0.000 0.749 125 L CB -0.588 41.385 42.059 -0.143 0.000 0.893 125 L HN 0.242 nan 8.230 nan 0.000 0.432 126 R N 0.028 120.496 120.500 -0.054 0.000 2.081 126 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 126 R C 2.179 178.429 176.300 -0.084 0.000 1.131 126 R CA 1.369 57.440 56.100 -0.049 0.000 0.960 126 R CB 0.015 30.279 30.300 -0.060 0.000 0.856 126 R HN 0.303 nan 8.270 nan 0.000 0.436 127 E N 0.618 120.776 120.200 -0.071 0.000 2.106 127 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 127 E C 2.085 178.617 176.600 -0.114 0.000 0.984 127 E CA 1.042 57.385 56.400 -0.096 0.000 0.806 127 E CB -0.182 29.527 29.700 0.016 0.000 0.750 127 E HN 0.476 nan 8.360 nan 0.000 0.458 128 I N 0.892 121.427 120.570 -0.060 0.000 2.226 128 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 128 I C 2.438 178.514 176.117 -0.068 0.000 1.100 128 I CA 0.829 62.098 61.300 -0.050 0.000 1.374 128 I CB -0.249 37.729 38.000 -0.037 0.000 1.057 128 I HN 0.035 nan 8.210 nan 0.000 0.413 129 L N 0.420 121.610 121.223 -0.055 0.000 2.083 129 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 129 L C 2.517 179.312 176.870 -0.125 0.000 1.083 129 L CA 1.485 56.299 54.840 -0.043 0.000 0.752 129 L CB -0.467 41.606 42.059 0.024 0.000 0.899 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 K N -0.277 119.965 120.400 -0.264 0.000 2.097 130 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 130 K C 2.139 178.550 176.600 -0.314 0.000 1.050 130 K CA 1.193 57.200 56.287 -0.466 0.000 0.938 130 K CB -0.426 31.407 32.500 -1.111 0.000 0.718 130 K HN 0.384 nan 8.250 nan 0.000 0.442 131 G N 1.394 110.080 108.800 -0.190 0.000 2.402 131 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.216 131 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.216 131 G C 1.474 176.410 174.900 0.060 0.000 1.162 131 G CA 0.471 45.632 45.100 0.101 0.000 0.777 131 G HN 0.080 nan 8.290 nan 0.000 0.539 132 L N 0.376 121.544 121.223 -0.091 0.000 2.083 132 L HA -0.063 4.275 4.340 -0.003 0.000 0.209 132 L C 2.531 179.155 176.870 -0.410 0.000 1.083 132 L CA 1.486 56.125 54.840 -0.335 0.000 0.752 132 L CB -0.351 41.525 42.059 -0.305 0.000 0.899 132 L HN 0.236 nan 8.230 nan 0.000 0.433 133 D N -0.691 119.624 120.400 -0.141 0.000 2.117 133 D HA -0.275 4.363 4.640 -0.003 0.000 0.198 133 D C 2.077 178.387 176.300 0.018 0.000 0.982 133 D CA 1.121 55.098 54.000 -0.038 0.000 0.828 133 D CB -0.063 40.743 40.800 0.010 0.000 0.967 133 D HN 0.299 nan 8.370 nan 0.000 0.464 134 Y N 0.852 121.144 120.300 -0.014 0.000 2.114 134 Y HA -0.136 4.412 4.550 -0.003 0.000 0.284 134 Y C 1.974 177.901 175.900 0.045 0.000 1.143 134 Y CA 1.616 59.744 58.100 0.048 0.000 1.135 134 Y CB -0.460 38.063 38.460 0.105 0.000 0.980 134 Y HN 0.015 nan 8.280 nan 0.000 0.499 135 L N -0.657 120.549 121.223 -0.028 0.000 2.012 135 L HA -0.294 4.044 4.340 -0.003 0.000 0.210 135 L C 2.462 179.339 176.870 0.011 0.000 1.073 135 L CA 1.994 56.807 54.840 -0.046 0.000 0.748 135 L CB -0.899 41.255 42.059 0.159 0.000 0.891 135 L HN 0.384 nan 8.230 nan 0.000 0.431 136 H N -0.978 118.085 119.070 -0.012 0.000 2.421 136 H HA -0.128 4.426 4.556 -0.003 0.000 0.298 136 H C 2.544 177.837 175.328 -0.057 0.000 1.087 136 H CA 1.069 57.112 56.048 -0.009 0.000 1.330 136 H CB 0.108 29.886 29.762 0.027 0.000 1.388 136 H HN 0.428 nan 8.280 nan 0.000 0.526 137 S N 0.686 116.394 115.700 0.013 0.000 2.423 137 S HA -0.097 4.371 4.470 -0.003 0.000 0.231 137 S C 1.553 176.085 174.600 -0.114 0.000 1.014 137 S CA 0.799 58.971 58.200 -0.048 0.000 0.965 137 S CB 0.143 63.305 63.200 -0.063 0.000 0.785 137 S HN 0.332 nan 8.310 nan 0.000 0.495 138 E N 1.273 121.348 120.200 -0.209 0.000 2.445 138 E HA 0.159 4.507 4.350 -0.003 0.000 0.189 138 E C -0.076 176.474 176.600 -0.084 0.000 1.069 138 E CA -0.027 56.256 56.400 -0.195 0.000 0.871 138 E CB -0.148 29.348 29.700 -0.340 0.000 0.991 138 E HN 0.601 nan 8.360 nan 0.000 0.481 139 K N 0.527 120.907 120.400 -0.034 0.000 3.160 139 K HA -0.196 4.122 4.320 -0.003 0.000 0.280 139 K C -0.165 176.447 176.600 0.019 0.000 1.154 139 K CA 0.785 57.069 56.287 -0.005 0.000 0.822 139 K CB -1.161 31.327 32.500 -0.020 0.000 1.239 139 K HN 0.081 nan 8.250 nan 0.000 0.489 140 K N 0.525 120.960 120.400 0.059 0.000 2.156 140 K HA 0.584 4.902 4.320 -0.003 0.000 0.254 140 K C -0.040 176.691 176.600 0.217 0.000 0.950 140 K CA -0.680 55.670 56.287 0.105 0.000 0.849 140 K CB 1.377 33.935 32.500 0.097 0.000 1.100 140 K HN 0.045 nan 8.250 nan 0.000 0.434 141 I N 2.149 122.839 120.570 0.201 0.000 2.436 141 I HA 0.117 4.285 4.170 -0.003 0.000 0.289 141 I C 1.184 177.458 176.117 0.262 0.000 1.010 141 I CA -0.681 60.774 61.300 0.259 0.000 1.098 141 I CB 1.610 39.721 38.000 0.185 0.000 1.266 141 I HN 0.769 nan 8.210 nan 0.000 0.434 142 H N 6.872 126.065 119.070 0.205 0.000 2.357 142 H HA 0.018 4.573 4.556 -0.002 0.000 0.301 142 H C 0.987 176.327 175.328 0.019 0.000 1.082 142 H CA 1.817 57.922 56.048 0.096 0.000 1.342 142 H CB 0.466 30.236 29.762 0.015 0.000 1.389 142 H HN 0.615 nan 8.280 nan 0.000 0.511 143 R N -0.582 120.058 120.500 0.233 0.000 3.977 143 R HA -0.193 4.145 4.340 -0.003 0.000 0.428 143 R C -0.403 175.956 176.300 0.099 0.000 1.079 143 R CA 1.261 57.435 56.100 0.123 0.000 1.269 143 R CB -1.564 28.780 30.300 0.074 0.000 1.856 143 R HN 0.332 nan 8.270 nan 0.000 0.551 144 D N 0.201 120.766 120.400 0.274 0.000 2.940 144 D HA 0.198 4.836 4.640 -0.003 0.000 0.366 144 D C -0.444 175.800 176.300 -0.094 0.000 1.446 144 D CA -0.290 53.748 54.000 0.063 0.000 0.780 144 D CB 0.328 41.113 40.800 -0.026 0.000 1.206 144 D HN 0.033 nan 8.370 nan 0.000 0.454 145 I N 2.438 122.910 120.570 -0.164 0.000 2.533 145 I HA 0.193 4.361 4.170 -0.003 0.000 0.284 145 I C 0.631 176.512 176.117 -0.393 0.000 1.109 145 I CA 0.430 61.511 61.300 -0.365 0.000 1.412 145 I CB 0.037 37.916 38.000 -0.203 0.000 1.396 145 I HN 0.229 nan 8.210 nan 0.000 0.543 146 K N 3.879 123.980 120.400 -0.499 0.000 2.642 146 K HA 0.570 4.888 4.320 -0.003 0.000 0.290 146 K C -0.058 176.314 176.600 -0.379 0.000 1.006 146 K CA -0.642 55.225 56.287 -0.700 0.000 0.869 146 K CB 0.763 32.257 32.500 -1.676 0.000 1.499 146 K HN 0.198 nan 8.250 nan 0.000 0.403 147 A N 0.736 123.437 122.820 -0.198 0.000 2.024 147 A HA -0.067 4.251 4.320 -0.003 0.000 0.220 147 A C 2.093 179.570 177.584 -0.178 0.000 1.164 147 A CA 2.081 54.039 52.037 -0.132 0.000 0.643 147 A CB -0.971 18.007 19.000 -0.037 0.000 0.806 147 A HN 0.802 nan 8.150 nan 0.000 0.451 148 A N -0.479 122.201 122.820 -0.233 0.000 2.121 148 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 148 A C 1.404 178.864 177.584 -0.207 0.000 1.154 148 A CA 1.249 53.161 52.037 -0.207 0.000 0.679 148 A CB -0.276 18.587 19.000 -0.227 0.000 0.795 148 A HN 0.470 nan 8.150 nan 0.000 0.458 149 N N -0.410 118.143 118.700 -0.245 0.000 2.238 149 N HA 0.188 4.926 4.740 -0.003 0.000 0.222 149 N C -0.834 174.564 175.510 -0.187 0.000 1.133 149 N CA 0.219 53.141 53.050 -0.213 0.000 0.854 149 N CB 1.073 39.413 38.487 -0.245 0.000 1.041 149 N HN 0.126 nan 8.380 nan 0.000 0.510 150 V N 2.251 122.066 119.914 -0.166 0.000 2.334 150 V HA 0.402 4.520 4.120 -0.003 0.000 0.281 150 V C -0.017 176.015 176.094 -0.104 0.000 1.016 150 V CA -0.582 61.645 62.300 -0.122 0.000 0.832 150 V CB 1.615 33.366 31.823 -0.119 0.000 0.999 150 V HN 0.020 nan 8.190 nan 0.000 0.439 151 L N 5.858 127.035 121.223 -0.077 0.000 2.325 151 L HA 0.641 4.979 4.340 -0.003 0.000 0.278 151 L C -0.808 176.017 176.870 -0.076 0.000 1.023 151 L CA -0.689 54.099 54.840 -0.088 0.000 0.811 151 L CB 1.908 43.920 42.059 -0.078 0.000 1.249 151 L HN 0.398 nan 8.230 nan 0.000 0.431 152 L N 1.485 122.649 121.223 -0.098 0.000 2.334 152 L HA 0.466 4.804 4.340 -0.003 0.000 0.273 152 L C 0.435 177.243 176.870 -0.105 0.000 1.013 152 L CA -0.033 54.759 54.840 -0.080 0.000 0.816 152 L CB 2.094 44.107 42.059 -0.077 0.000 1.278 152 L HN 0.705 nan 8.230 nan 0.000 0.431 153 S N -0.046 115.609 115.700 -0.075 0.000 2.634 153 S HA 0.156 4.624 4.470 -0.003 0.000 0.261 153 S C 0.935 175.462 174.600 -0.121 0.000 1.271 153 S CA 0.087 58.231 58.200 -0.093 0.000 0.985 153 S CB 0.607 63.801 63.200 -0.009 0.000 0.968 153 S HN 0.770 nan 8.310 nan 0.000 0.568 154 E N -0.291 119.791 120.200 -0.197 0.000 2.409 154 E HA -0.173 4.175 4.350 -0.003 0.000 0.198 154 E C 0.778 177.131 176.600 -0.412 0.000 1.024 154 E CA 1.210 57.434 56.400 -0.293 0.000 0.861 154 E CB -0.497 29.005 29.700 -0.330 0.000 0.788 154 E HN 0.893 nan 8.360 nan 0.000 0.521 155 H N -1.073 118.002 119.070 0.009 0.000 2.586 155 H HA 0.330 4.885 4.556 -0.002 0.000 0.273 155 H C 0.948 176.271 175.328 -0.008 0.000 0.997 155 H CA 0.263 56.313 56.048 0.002 0.000 1.177 155 H CB 1.455 31.218 29.762 0.002 0.000 1.471 155 H HN 0.367 nan 8.280 nan 0.000 0.538 156 G N 0.133 108.953 108.800 0.034 0.000 2.201 156 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.212 156 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.212 156 G C 0.063 174.980 174.900 0.028 0.000 0.994 156 G CA -0.419 44.696 45.100 0.026 0.000 0.644 156 G HN 0.202 nan 8.290 nan 0.000 0.508 157 E N 0.088 120.310 120.200 0.036 0.000 2.390 157 E HA 0.515 4.863 4.350 -0.003 0.000 0.261 157 E C 0.140 176.755 176.600 0.025 0.000 1.076 157 E CA -0.158 56.264 56.400 0.037 0.000 0.905 157 E CB 1.895 31.613 29.700 0.031 0.000 0.984 157 E HN 0.292 nan 8.360 nan 0.000 0.427 158 V N 2.940 122.887 119.914 0.055 0.000 2.487 158 V HA 0.371 4.490 4.120 -0.003 0.000 0.298 158 V C -0.016 176.129 176.094 0.086 0.000 1.028 158 V CA -0.687 61.639 62.300 0.044 0.000 0.860 158 V CB 1.579 33.424 31.823 0.038 0.000 0.991 158 V HN 0.472 nan 8.190 nan 0.000 0.427 159 K N 4.505 124.935 120.400 0.050 0.000 2.477 159 K HA 0.695 5.014 4.320 -0.003 0.000 0.255 159 K C -1.408 175.234 176.600 0.070 0.000 0.952 159 K CA -0.898 55.438 56.287 0.082 0.000 0.826 159 K CB 2.981 35.511 32.500 0.050 0.000 1.331 159 K HN 0.410 nan 8.250 nan 0.000 0.437 160 L N 1.523 122.827 121.223 0.135 0.000 2.375 160 L HA 0.626 4.964 4.340 -0.003 0.000 0.271 160 L C 0.006 177.013 176.870 0.228 0.000 1.107 160 L CA -0.428 54.480 54.840 0.114 0.000 0.806 160 L CB 1.373 43.539 42.059 0.179 0.000 1.146 160 L HN 0.781 nan 8.230 nan 0.000 0.447 161 A N 1.192 124.047 122.820 0.059 0.000 2.532 161 A HA 0.613 4.931 4.320 -0.003 0.000 0.290 161 A C -0.950 176.532 177.584 -0.171 0.000 1.143 161 A CA -0.365 51.716 52.037 0.074 0.000 0.728 161 A CB 1.455 20.476 19.000 0.034 0.000 1.317 161 A HN 0.727 nan 8.150 nan 0.000 0.414 162 D N -1.306 119.029 120.400 -0.108 0.000 3.585 162 D HA -0.135 4.503 4.640 -0.003 0.000 0.251 162 D C -0.815 175.197 176.300 -0.480 0.000 1.065 162 D CA 0.671 54.564 54.000 -0.179 0.000 1.048 162 D CB -1.297 39.410 40.800 -0.156 0.000 0.952 162 D HN 0.440 nan 8.370 nan 0.000 0.421 163 F N 0.016 119.895 119.950 -0.119 0.000 2.668 163 F HA 0.350 4.876 4.527 -0.002 0.000 0.297 163 F C 2.251 177.967 175.800 -0.140 0.000 1.124 163 F CA 0.231 58.103 58.000 -0.214 0.000 1.353 163 F CB 0.643 39.563 39.000 -0.134 0.000 0.992 163 F HN 0.350 nan 8.300 nan 0.000 0.524 164 G N 0.194 108.987 108.800 -0.011 0.000 2.448 164 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.219 164 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.219 164 G C 1.354 176.263 174.900 0.015 0.000 1.127 164 G CA 1.421 46.544 45.100 0.039 0.000 0.766 164 G HN 0.344 nan 8.290 nan 0.000 0.552 165 V N -2.757 117.127 119.914 -0.049 0.000 3.214 165 V HA 0.763 4.881 4.120 -0.003 0.000 0.330 165 V C 0.952 177.026 176.094 -0.034 0.000 1.403 165 V CA -0.518 61.764 62.300 -0.030 0.000 1.143 165 V CB -0.380 31.421 31.823 -0.037 0.000 1.098 165 V HN 0.369 nan 8.190 nan 0.000 0.463 166 A N 0.730 123.523 122.820 -0.046 0.000 2.483 166 A HA 0.666 4.984 4.320 -0.003 0.000 0.238 166 A C 0.724 178.337 177.584 0.049 0.000 1.070 166 A CA 0.664 52.705 52.037 0.007 0.000 0.770 166 A CB 0.010 19.079 19.000 0.115 0.000 1.008 166 A HN 1.049 nan 8.150 nan 0.000 0.497 167 G N -0.293 108.551 108.800 0.074 0.000 2.453 167 G HA2 0.530 4.488 3.960 -0.003 0.000 0.323 167 G HA3 0.530 4.488 3.960 -0.003 0.000 0.323 167 G C -0.848 174.078 174.900 0.044 0.000 1.198 167 G CA -0.418 44.715 45.100 0.055 0.000 0.959 167 G HN 0.814 nan 8.290 nan 0.000 0.482 168 Q N 0.791 120.599 119.800 0.012 0.000 2.325 168 Q HA 0.556 4.894 4.340 -0.003 0.000 0.270 168 Q C -0.803 175.186 176.000 -0.019 0.000 1.020 168 Q CA -0.492 55.311 55.803 0.001 0.000 0.785 168 Q CB 1.400 30.133 28.738 -0.007 0.000 1.259 168 Q HN 0.455 nan 8.270 nan 0.000 0.452 169 L N 2.637 123.848 121.223 -0.021 0.000 2.399 169 L HA 0.686 5.024 4.340 -0.003 0.000 0.266 169 L C 0.559 177.412 176.870 -0.030 0.000 1.114 169 L CA -0.488 54.331 54.840 -0.035 0.000 0.804 169 L CB 1.411 43.448 42.059 -0.037 0.000 1.146 169 L HN 0.866 nan 8.230 nan 0.000 0.451 170 T N -3.840 110.695 114.554 -0.033 0.000 2.742 170 T HA 0.260 4.608 4.350 -0.003 0.000 0.282 170 T C 0.407 175.092 174.700 -0.025 0.000 1.025 170 T CA -0.720 61.364 62.100 -0.027 0.000 1.020 170 T CB 1.407 70.260 68.868 -0.025 0.000 1.317 170 T HN 0.430 nan 8.240 nan 0.000 0.538 171 D N 0.831 121.218 120.400 -0.021 0.000 2.182 171 D HA -0.033 4.605 4.640 -0.003 0.000 0.201 171 D C 2.111 178.399 176.300 -0.021 0.000 0.986 171 D CA 2.211 56.200 54.000 -0.019 0.000 0.847 171 D CB -0.271 40.520 40.800 -0.015 0.000 0.942 171 D HN 0.824 nan 8.370 nan 0.000 0.467 172 T N -3.052 111.488 114.554 -0.023 0.000 3.018 172 T HA 0.065 4.413 4.350 -0.003 0.000 0.246 172 T C 1.109 175.791 174.700 -0.032 0.000 1.026 172 T CA -0.271 61.815 62.100 -0.024 0.000 1.081 172 T CB 0.170 69.025 68.868 -0.021 0.000 0.970 172 T HN -0.081 nan 8.240 nan 0.000 0.475 173 Q N 1.882 121.661 119.800 -0.036 0.000 2.566 173 Q HA 0.393 4.731 4.340 -0.003 0.000 0.221 173 Q C 0.838 176.805 176.000 -0.056 0.000 1.195 173 Q CA -0.430 55.344 55.803 -0.048 0.000 0.967 173 Q CB 0.144 28.852 28.738 -0.050 0.000 1.337 173 Q HN 0.767 nan 8.270 nan 0.000 0.553 174 I N -0.651 119.885 120.570 -0.056 0.000 3.578 174 I HA 0.206 4.375 4.170 -0.003 0.000 0.295 174 I C -0.173 175.898 176.117 -0.077 0.000 1.280 174 I CA 0.072 61.339 61.300 -0.056 0.000 1.347 174 I CB 0.152 38.126 38.000 -0.043 0.000 1.051 174 I HN 0.072 nan 8.210 nan 0.000 0.460 175 K N 1.670 122.006 120.400 -0.106 0.000 2.512 175 K HA 0.592 4.910 4.320 -0.003 0.000 0.263 175 K C -0.802 175.648 176.600 -0.250 0.000 0.966 175 K CA -0.664 55.522 56.287 -0.169 0.000 0.851 175 K CB 2.481 34.892 32.500 -0.149 0.000 1.395 175 K HN -0.060 nan 8.250 nan 0.000 0.440 176 R N 1.045 121.264 120.500 -0.469 0.000 2.856 176 R HA 0.502 4.840 4.340 -0.003 0.000 0.258 176 R C 0.188 176.013 176.300 -0.791 0.000 1.066 176 R CA -0.707 55.061 56.100 -0.555 0.000 1.045 176 R CB 1.078 31.029 30.300 -0.582 0.000 1.178 176 R HN 0.992 nan 8.270 nan 0.000 0.499 180 V N 2.376 122.119 119.914 -0.287 0.000 3.147 180 V HA 1.114 5.232 4.120 -0.003 0.000 0.306 180 V C -0.106 175.814 176.094 -0.290 0.000 1.209 180 V CA -0.386 61.750 62.300 -0.274 0.000 1.023 180 V CB 1.018 32.800 31.823 -0.067 0.000 1.059 180 V HN 1.830 nan 8.190 nan 0.000 0.435 181 G N 1.002 109.661 108.800 -0.236 0.000 2.293 181 G HA2 0.368 4.327 3.960 -0.003 0.000 0.282 181 G HA3 0.368 4.327 3.960 -0.003 0.000 0.282 181 G C -0.663 174.141 174.900 -0.160 0.000 1.299 181 G CA -0.169 44.832 45.100 -0.165 0.000 1.018 181 G HN 1.334 nan 8.290 nan 0.000 0.478 182 T N 2.739 117.254 114.554 -0.066 0.000 2.786 182 T HA 0.572 4.920 4.350 -0.003 0.000 0.283 182 T C -1.390 173.374 174.700 0.106 0.000 0.992 182 T CA -0.686 61.413 62.100 -0.002 0.000 0.954 182 T CB 2.173 71.036 68.868 -0.007 0.000 0.934 182 T HN 0.286 nan 8.240 nan 0.000 0.440 183 P HA -0.206 nan 4.420 nan 0.000 0.221 183 P C 1.169 178.507 177.300 0.063 0.000 1.160 183 P CA 1.649 64.704 63.100 -0.076 0.000 0.933 183 P CB -0.097 31.469 31.700 -0.224 0.000 0.793 184 F N -3.244 116.772 119.950 0.110 0.000 2.333 184 F HA -0.123 4.405 4.527 0.003 0.000 0.300 184 F C 2.050 177.768 175.800 -0.137 0.000 1.083 184 F CA 0.255 58.172 58.000 -0.139 0.000 1.395 184 F CB -0.553 38.087 39.000 -0.599 0.000 1.056 184 F HN 0.064 nan 8.300 nan 0.000 0.529 185 W N -0.455 120.973 121.300 0.213 0.000 3.220 185 W HA 0.282 4.939 4.660 -0.005 0.000 0.328 185 W C 0.243 176.890 176.519 0.213 0.000 1.205 185 W CA -0.251 57.211 57.345 0.195 0.000 1.773 185 W CB -0.122 29.397 29.460 0.099 0.000 1.086 185 W HN -0.102 nan 8.180 nan 0.000 0.622 186 M N 0.704 120.484 119.600 0.300 0.000 2.217 186 M HA 0.320 4.798 4.480 -0.003 0.000 0.354 186 M C 0.744 176.953 176.300 -0.152 0.000 1.225 186 M CA -0.072 55.270 55.300 0.069 0.000 1.137 186 M CB 1.026 33.596 32.600 -0.051 0.000 1.576 186 M HN -0.232 nan 8.290 nan 0.000 0.461 187 A N 5.269 127.854 122.820 -0.391 0.000 2.425 187 A HA 0.306 4.624 4.320 -0.003 0.000 0.242 187 A C -1.596 175.535 177.584 -0.754 0.000 1.077 187 A CA -1.216 50.235 52.037 -0.977 0.000 0.781 187 A CB -0.413 18.245 19.000 -0.569 0.000 1.020 187 A HN 0.659 nan 8.150 nan 0.000 0.494 188 P HA -0.195 nan 4.420 nan 0.000 0.217 188 P C 1.057 178.181 177.300 -0.293 0.000 1.150 188 P CA 1.599 64.405 63.100 -0.491 0.000 0.832 188 P CB 0.021 31.429 31.700 -0.486 0.000 0.787 189 E N 0.350 120.374 120.200 -0.293 0.000 2.274 189 E HA -0.063 4.286 4.350 -0.003 0.000 0.194 189 E C 1.816 178.345 176.600 -0.118 0.000 0.996 189 E CA 0.933 57.247 56.400 -0.143 0.000 0.840 189 E CB -1.221 28.428 29.700 -0.084 0.000 0.772 189 E HN 0.106 nan 8.360 nan 0.000 0.491 190 V N 1.619 121.354 119.914 -0.298 0.000 2.407 190 V HA -0.149 3.969 4.120 -0.003 0.000 0.245 190 V C 2.566 178.676 176.094 0.027 0.000 1.041 190 V CA 1.145 63.253 62.300 -0.320 0.000 1.040 190 V CB -0.414 31.062 31.823 -0.578 0.000 0.671 190 V HN 0.161 nan 8.190 nan 0.000 0.455 191 I N -0.045 120.533 120.570 0.013 0.000 2.286 191 I HA -0.253 3.916 4.170 -0.003 0.000 0.248 191 I C 2.273 178.458 176.117 0.112 0.000 1.115 191 I CA 1.641 63.059 61.300 0.196 0.000 1.392 191 I CB -0.300 37.747 38.000 0.078 0.000 1.065 191 I HN 0.260 nan 8.210 nan 0.000 0.418 192 K N 0.533 120.952 120.400 0.032 0.000 2.486 192 K HA 0.010 4.328 4.320 -0.003 0.000 0.194 192 K C 0.222 176.848 176.600 0.042 0.000 1.033 192 K CA 0.163 56.457 56.287 0.011 0.000 1.004 192 K CB 0.090 32.583 32.500 -0.010 0.000 0.798 192 K HN 0.273 nan 8.250 nan 0.000 0.495 193 Q N 0.297 120.166 119.800 0.114 0.000 2.481 193 Q HA -0.167 4.171 4.340 -0.003 0.000 0.272 193 Q C -0.787 175.288 176.000 0.126 0.000 1.157 193 Q CA 0.175 56.074 55.803 0.160 0.000 0.935 193 Q CB -1.886 26.915 28.738 0.104 0.000 1.338 193 Q HN 0.185 nan 8.270 nan 0.000 0.494 194 S N -0.075 115.701 115.700 0.126 0.000 2.614 194 S HA 0.561 5.029 4.470 -0.003 0.000 0.265 194 S C 0.478 175.159 174.600 0.134 0.000 1.303 194 S CA -0.256 57.998 58.200 0.089 0.000 1.000 194 S CB 1.179 64.413 63.200 0.056 0.000 0.935 194 S HN 0.476 nan 8.310 nan 0.000 0.551 195 A N 1.348 124.193 122.820 0.042 0.000 2.520 195 A HA 0.492 4.810 4.320 -0.003 0.000 0.245 195 A C -0.399 177.210 177.584 0.041 0.000 1.072 195 A CA 0.036 52.052 52.037 -0.035 0.000 0.761 195 A CB -0.690 18.280 19.000 -0.050 0.000 1.004 195 A HN 0.790 nan 8.150 nan 0.000 0.499 196 Y N 0.223 120.505 120.300 -0.031 0.000 2.677 196 Y HA 0.789 5.338 4.550 -0.002 0.000 0.334 196 Y C -0.504 175.371 175.900 -0.041 0.000 1.154 196 Y CA -1.034 57.042 58.100 -0.040 0.000 1.070 196 Y CB 1.155 39.591 38.460 -0.040 0.000 1.294 196 Y HN 0.662 nan 8.280 nan 0.000 0.475 197 D N -1.243 119.281 120.400 0.206 0.000 3.225 197 D HA 0.199 4.837 4.640 -0.003 0.000 0.294 197 D C 0.815 177.154 176.300 0.065 0.000 1.306 197 D CA 0.113 54.156 54.000 0.071 0.000 1.019 197 D CB 0.003 40.790 40.800 -0.023 0.000 1.344 197 D HN 0.569 nan 8.370 nan 0.000 0.615 198 S N -0.899 114.730 115.700 -0.117 0.000 2.440 198 S HA -0.164 4.304 4.470 -0.003 0.000 0.238 198 S C 1.439 175.910 174.600 -0.214 0.000 1.010 198 S CA 0.626 58.597 58.200 -0.382 0.000 0.972 198 S CB -0.497 62.154 63.200 -0.915 0.000 0.774 198 S HN 0.348 nan 8.310 nan 0.000 0.501 199 K N 1.863 122.222 120.400 -0.068 0.000 2.280 199 K HA 0.147 4.465 4.320 -0.003 0.000 0.202 199 K C 2.275 178.917 176.600 0.069 0.000 1.047 199 K CA 1.092 57.389 56.287 0.016 0.000 0.942 199 K CB -1.035 31.483 32.500 0.030 0.000 0.739 199 K HN 0.567 nan 8.250 nan 0.000 0.457 200 A N 1.648 124.499 122.820 0.052 0.000 1.972 200 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 200 A C 1.688 179.341 177.584 0.115 0.000 1.169 200 A CA 1.652 53.699 52.037 0.016 0.000 0.635 200 A CB -0.237 18.659 19.000 -0.173 0.000 0.810 200 A HN 0.159 nan 8.150 nan 0.000 0.446 201 D N -0.140 120.344 120.400 0.140 0.000 2.219 201 D HA -0.080 4.559 4.640 -0.003 0.000 0.205 201 D C 1.759 178.183 176.300 0.206 0.000 0.970 201 D CA 0.636 54.761 54.000 0.209 0.000 0.851 201 D CB -0.100 40.913 40.800 0.356 0.000 0.943 201 D HN 0.344 nan 8.370 nan 0.000 0.488 202 I N 0.157 120.842 120.570 0.193 0.000 2.286 202 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 202 I C 2.350 178.547 176.117 0.133 0.000 1.104 202 I CA 0.603 61.986 61.300 0.137 0.000 1.397 202 I CB -1.110 36.951 38.000 0.101 0.000 1.072 202 I HN 0.266 nan 8.210 nan 0.000 0.417 203 W N 2.295 123.600 121.300 0.009 0.000 2.355 203 W HA -0.199 4.460 4.660 -0.001 0.000 0.309 203 W C 2.461 179.001 176.519 0.035 0.000 1.206 203 W CA 1.726 59.073 57.345 0.002 0.000 1.284 203 W CB -0.475 28.980 29.460 -0.008 0.000 1.145 203 W HN 0.072 nan 8.180 nan 0.000 0.502 204 S N 1.466 117.399 115.700 0.387 0.000 2.400 204 S HA -0.243 4.225 4.470 -0.003 0.000 0.232 204 S C 1.731 176.438 174.600 0.178 0.000 1.025 204 S CA 1.597 59.992 58.200 0.324 0.000 0.993 204 S CB -0.758 62.598 63.200 0.260 0.000 0.808 204 S HN 0.308 nan 8.310 nan 0.000 0.478 205 L N 2.004 123.290 121.223 0.105 0.000 2.093 205 L HA 0.074 4.412 4.340 -0.003 0.000 0.208 205 L C 2.206 179.101 176.870 0.041 0.000 1.085 205 L CA 1.864 56.750 54.840 0.077 0.000 0.755 205 L CB -1.203 40.906 42.059 0.083 0.000 0.904 205 L HN 0.273 nan 8.230 nan 0.000 0.435 206 G N 0.058 108.810 108.800 -0.080 0.000 2.418 206 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.217 206 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.217 206 G C 1.499 176.269 174.900 -0.217 0.000 1.158 206 G CA 0.957 45.944 45.100 -0.189 0.000 0.771 206 G HN 0.367 nan 8.290 nan 0.000 0.545 207 I N 1.531 121.961 120.570 -0.233 0.000 2.315 207 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 207 I C 2.829 178.921 176.117 -0.042 0.000 1.117 207 I CA 1.388 62.568 61.300 -0.201 0.000 1.404 207 I CB -1.544 36.370 38.000 -0.144 0.000 1.071 207 I HN 0.102 nan 8.210 nan 0.000 0.419 208 T N 1.359 115.997 114.554 0.140 0.000 2.833 208 T HA -0.065 4.283 4.350 -0.003 0.000 0.269 208 T C 2.060 176.774 174.700 0.024 0.000 1.054 208 T CA 1.294 63.498 62.100 0.172 0.000 1.135 208 T CB -0.185 68.762 68.868 0.132 0.000 0.869 208 T HN 0.445 nan 8.240 nan 0.000 0.466 209 A N 1.231 124.038 122.820 -0.022 0.000 1.902 209 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 209 A C 2.258 179.728 177.584 -0.189 0.000 1.181 209 A CA 1.089 53.065 52.037 -0.101 0.000 0.623 209 A CB -0.689 18.282 19.000 -0.049 0.000 0.818 209 A HN 0.513 nan 8.150 nan 0.000 0.443 210 I N -0.618 119.828 120.570 -0.206 0.000 2.252 210 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 210 I C 2.570 178.555 176.117 -0.219 0.000 1.102 210 I CA 1.720 62.857 61.300 -0.273 0.000 1.385 210 I CB -0.329 37.495 38.000 -0.293 0.000 1.064 210 I HN 0.551 nan 8.210 nan 0.000 0.414 211 E N 1.446 121.564 120.200 -0.136 0.000 2.118 211 E HA -0.233 4.115 4.350 -0.003 0.000 0.195 211 E C 2.318 178.879 176.600 -0.065 0.000 0.992 211 E CA 1.238 57.598 56.400 -0.067 0.000 0.804 211 E CB -0.025 29.742 29.700 0.112 0.000 0.741 211 E HN 0.481 nan 8.360 nan 0.000 0.458 212 L N 0.014 121.192 121.223 -0.075 0.000 2.217 212 L HA -0.074 4.264 4.340 -0.003 0.000 0.211 212 L C 2.527 179.338 176.870 -0.099 0.000 1.107 212 L CA 0.862 55.656 54.840 -0.077 0.000 0.783 212 L CB -0.249 41.765 42.059 -0.075 0.000 0.919 212 L HN 0.204 nan 8.230 nan 0.000 0.442 213 A N -0.102 122.614 122.820 -0.173 0.000 1.935 213 A HA -0.030 4.288 4.320 -0.003 0.000 0.214 213 A C 2.275 179.793 177.584 -0.110 0.000 1.178 213 A CA 0.755 52.663 52.037 -0.215 0.000 0.640 213 A CB -0.083 18.568 19.000 -0.582 0.000 0.825 213 A HN 0.308 nan 8.150 nan 0.000 0.447 214 R N -2.178 118.239 120.500 -0.137 0.000 2.307 214 R HA 0.270 4.608 4.340 -0.003 0.000 0.200 214 R C 1.262 177.523 176.300 -0.064 0.000 0.893 214 R CA 0.634 56.692 56.100 -0.069 0.000 1.042 214 R CB 0.441 30.669 30.300 -0.119 0.000 1.059 214 R HN 0.630 nan 8.270 nan 0.000 0.530 215 G N 0.970 109.727 108.800 -0.073 0.000 2.213 215 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.236 215 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.236 215 G C -0.056 174.811 174.900 -0.055 0.000 0.991 215 G CA -0.005 45.059 45.100 -0.059 0.000 0.629 215 G HN 0.254 nan 8.290 nan 0.000 0.517 216 E N 0.066 120.208 120.200 -0.097 0.000 2.412 216 E HA 0.456 4.804 4.350 -0.003 0.000 0.279 216 E C -2.827 173.623 176.600 -0.250 0.000 0.984 216 E CA -1.335 54.983 56.400 -0.135 0.000 0.788 216 E CB 2.943 32.541 29.700 -0.169 0.000 1.277 216 E HN 0.168 nan 8.360 nan 0.000 0.455 217 P HA 0.364 nan 4.420 nan 0.000 0.278 217 P C -2.606 174.336 177.300 -0.596 0.000 1.266 217 P CA -1.690 61.057 63.100 -0.587 0.000 0.807 217 P CB -0.277 30.773 31.700 -1.083 0.000 1.094 218 P HA -0.009 nan 4.420 nan 0.000 0.267 218 P C 0.027 176.895 177.300 -0.721 0.000 1.200 218 P CA 0.836 63.546 63.100 -0.650 0.000 0.772 218 P CB -0.321 30.961 31.700 -0.698 0.000 0.855 219 H N -0.473 118.372 119.070 -0.375 0.000 3.211 219 H HA -0.159 4.397 4.556 -0.001 0.000 0.240 219 H C 1.317 176.226 175.328 -0.698 0.000 1.148 219 H CA 1.162 56.979 56.048 -0.385 0.000 1.160 219 H CB -2.233 27.393 29.762 -0.227 0.000 1.232 219 H HN 0.547 nan 8.280 nan 0.000 0.321 220 S N -0.121 115.102 115.700 -0.795 0.000 2.465 220 S HA -0.118 4.350 4.470 -0.003 0.000 0.241 220 S C 1.503 175.856 174.600 -0.413 0.000 1.000 220 S CA 1.284 58.886 58.200 -0.996 0.000 0.964 220 S CB 0.224 63.056 63.200 -0.613 0.000 0.763 220 S HN 0.400 nan 8.310 nan 0.000 0.512 221 E N 0.568 120.638 120.200 -0.216 0.000 2.479 221 E HA 0.304 4.653 4.350 -0.003 0.000 0.193 221 E C 0.328 176.952 176.600 0.039 0.000 1.049 221 E CA -0.025 56.344 56.400 -0.051 0.000 0.870 221 E CB 0.122 29.797 29.700 -0.042 0.000 0.944 221 E HN 0.610 nan 8.360 nan 0.000 0.492 222 L N 0.630 121.897 121.223 0.073 0.000 2.416 222 L HA 0.234 4.572 4.340 -0.003 0.000 0.262 222 L C 0.948 177.979 176.870 0.270 0.000 1.093 222 L CA -0.761 54.175 54.840 0.161 0.000 0.801 222 L CB 0.628 42.766 42.059 0.132 0.000 1.191 222 L HN 0.073 nan 8.230 nan 0.000 0.459 223 H N 3.387 122.549 119.070 0.154 0.000 2.815 223 H HA 0.066 4.620 4.556 -0.002 0.000 0.350 223 H C -1.817 173.588 175.328 0.128 0.000 1.080 223 H CA -1.428 54.703 56.048 0.137 0.000 1.433 223 H CB 1.693 31.511 29.762 0.092 0.000 1.432 223 H HN 0.319 nan 8.280 nan 0.000 0.592 224 P HA -0.168 nan 4.420 nan 0.000 0.219 224 P C 1.731 179.097 177.300 0.110 0.000 1.146 224 P CA 1.088 64.096 63.100 -0.154 0.000 0.808 224 P CB 0.211 31.655 31.700 -0.426 0.000 0.779 225 M N -0.729 119.136 119.600 0.441 0.000 2.229 225 M HA -0.151 4.327 4.480 -0.003 0.000 0.264 225 M C 2.263 178.688 176.300 0.208 0.000 1.063 225 M CA 1.645 57.115 55.300 0.283 0.000 1.114 225 M CB -0.345 32.380 32.600 0.208 0.000 1.387 225 M HN -0.168 nan 8.290 nan 0.000 0.420 226 K N 0.351 120.881 120.400 0.217 0.000 2.057 226 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 226 K C 1.557 178.024 176.600 -0.221 0.000 1.049 226 K CA 1.488 57.851 56.287 0.128 0.000 0.931 226 K CB -0.408 32.168 32.500 0.127 0.000 0.714 226 K HN 0.345 nan 8.250 nan 0.000 0.440 227 V N -0.517 119.331 119.914 -0.110 0.000 2.867 227 V HA -0.100 4.019 4.120 -0.003 0.000 0.260 227 V C 1.664 177.661 176.094 -0.162 0.000 1.099 227 V CA 1.390 63.564 62.300 -0.209 0.000 1.122 227 V CB -0.692 31.152 31.823 0.035 0.000 0.708 227 V HN 0.245 nan 8.190 nan 0.000 0.490 228 L N -0.286 120.921 121.223 -0.027 0.000 2.450 228 L HA -0.013 4.326 4.340 -0.003 0.000 0.224 228 L C 2.291 179.204 176.870 0.072 0.000 1.149 228 L CA 1.998 56.871 54.840 0.056 0.000 0.816 228 L CB -0.489 41.644 42.059 0.122 0.000 0.932 228 L HN 0.691 nan 8.230 nan 0.000 0.449 229 F N -3.488 116.456 119.950 -0.009 0.000 2.740 229 F HA 0.224 4.750 4.527 -0.001 0.000 0.304 229 F C 1.738 177.518 175.800 -0.034 0.000 1.098 229 F CA -0.147 57.840 58.000 -0.023 0.000 1.258 229 F CB -0.489 38.496 39.000 -0.024 0.000 1.061 229 F HN -0.245 nan 8.300 nan 0.000 0.598 230 L N 0.790 121.390 121.223 -1.038 0.000 2.056 230 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 230 L C 2.423 179.127 176.870 -0.276 0.000 1.078 230 L CA 1.453 55.854 54.840 -0.732 0.000 0.749 230 L CB -0.560 40.941 42.059 -0.931 0.000 0.901 230 L HN 0.208 nan 8.230 nan 0.000 0.433 231 I N -0.163 120.290 120.570 -0.195 0.000 2.179 231 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 231 I C -0.314 175.782 176.117 -0.034 0.000 1.088 231 I CA 1.500 62.779 61.300 -0.035 0.000 1.357 231 I CB -1.238 36.757 38.000 -0.009 0.000 1.051 231 I HN 0.194 nan 8.210 nan 0.000 0.409 232 P HA -0.152 nan 4.420 nan 0.000 0.219 232 P C 1.455 178.761 177.300 0.010 0.000 1.150 232 P CA 1.320 64.396 63.100 -0.039 0.000 0.814 232 P CB 0.045 31.734 31.700 -0.019 0.000 0.787 233 K N -1.118 119.307 120.400 0.041 0.000 2.098 233 K HA 0.001 4.319 4.320 -0.003 0.000 0.203 233 K C 0.678 177.319 176.600 0.068 0.000 1.051 233 K CA 0.587 56.916 56.287 0.071 0.000 0.957 233 K CB -0.142 32.439 32.500 0.135 0.000 0.738 233 K HN -0.010 nan 8.250 nan 0.000 0.447 234 N N 1.603 120.338 118.700 0.060 0.000 2.399 234 N HA 0.014 4.752 4.740 -0.003 0.000 0.250 234 N C -0.481 175.090 175.510 0.101 0.000 1.272 234 N CA -0.170 52.926 53.050 0.077 0.000 0.928 234 N CB 0.264 38.800 38.487 0.081 0.000 1.158 234 N HN 0.145 nan 8.380 nan 0.000 0.463 235 N N 0.902 119.659 118.700 0.094 0.000 2.381 235 N HA 0.158 4.896 4.740 -0.003 0.000 0.241 235 N C -2.262 173.329 175.510 0.136 0.000 1.279 235 N CA -0.550 52.560 53.050 0.100 0.000 0.896 235 N CB -0.199 38.328 38.487 0.067 0.000 1.118 235 N HN 0.333 nan 8.380 nan 0.000 0.438 236 P HA 0.234 nan 4.420 nan 0.000 0.269 236 P C -2.349 174.959 177.300 0.012 0.000 1.215 236 P CA -0.756 62.446 63.100 0.171 0.000 0.780 236 P CB -0.360 31.404 31.700 0.108 0.000 0.898 237 P HA 0.154 nan 4.420 nan 0.000 0.269 237 P C -0.267 176.923 177.300 -0.183 0.000 1.215 237 P CA 0.188 63.194 63.100 -0.157 0.000 0.780 237 P CB 0.260 31.807 31.700 -0.255 0.000 0.898 238 T N -0.979 113.478 114.554 -0.162 0.000 2.901 238 T HA 0.600 4.948 4.350 -0.003 0.000 0.293 238 T C -0.970 173.629 174.700 -0.168 0.000 1.084 238 T CA -0.915 61.095 62.100 -0.150 0.000 1.008 238 T CB 0.900 69.712 68.868 -0.095 0.000 1.170 238 T HN 0.171 nan 8.240 nan 0.000 0.509 239 L N 1.229 122.352 121.223 -0.168 0.000 2.265 239 L HA 0.589 4.928 4.340 -0.003 0.000 0.289 239 L C -0.374 176.455 176.870 -0.068 0.000 1.033 239 L CA -0.071 54.654 54.840 -0.191 0.000 0.814 239 L CB 0.504 42.379 42.059 -0.307 0.000 1.203 239 L HN 0.801 nan 8.230 nan 0.000 0.423 240 E N 3.186 123.382 120.200 -0.006 0.000 2.244 240 E HA 0.846 5.194 4.350 -0.003 0.000 0.266 240 E C -0.201 176.495 176.600 0.161 0.000 0.914 240 E CA -0.415 56.016 56.400 0.052 0.000 0.794 240 E CB 1.838 31.541 29.700 0.005 0.000 1.210 240 E HN 0.897 nan 8.360 nan 0.000 0.414 241 G N 1.848 110.709 108.800 0.102 0.000 2.318 241 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.367 241 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.367 241 G C -0.948 173.866 174.900 -0.144 0.000 1.260 241 G CA -0.853 44.249 45.100 0.005 0.000 1.055 241 G HN 0.471 nan 8.290 nan 0.000 0.484 242 N N 0.670 119.113 118.700 -0.429 0.000 3.245 242 N HA 0.464 5.202 4.740 -0.003 0.000 0.296 242 N C -1.021 174.090 175.510 -0.665 0.000 1.254 242 N CA 0.010 52.804 53.050 -0.426 0.000 1.190 242 N CB -0.787 37.503 38.487 -0.328 0.000 1.460 242 N HN 0.445 nan 8.380 nan 0.000 0.538 243 Y N -0.631 119.638 120.300 -0.052 0.000 2.446 243 Y HA 0.310 4.855 4.550 -0.008 0.000 0.345 243 Y C 0.859 176.732 175.900 -0.046 0.000 0.984 243 Y CA -1.270 56.792 58.100 -0.063 0.000 1.058 243 Y CB 1.289 39.684 38.460 -0.108 0.000 1.220 243 Y HN 0.162 nan 8.280 nan 0.000 0.455 244 S N 1.171 116.949 115.700 0.130 0.000 2.563 244 S HA -0.002 4.466 4.470 -0.003 0.000 0.284 244 S C 1.183 175.832 174.600 0.081 0.000 1.331 244 S CA -0.603 57.656 58.200 0.097 0.000 1.047 244 S CB 1.121 64.407 63.200 0.143 0.000 0.859 244 S HN 0.801 nan 8.310 nan 0.000 0.514 245 K N 2.809 123.251 120.400 0.071 0.000 2.063 245 K HA 0.017 4.335 4.320 -0.003 0.000 0.208 245 K C -1.059 175.594 176.600 0.088 0.000 1.048 245 K CA 1.372 57.697 56.287 0.062 0.000 0.928 245 K CB -1.537 30.995 32.500 0.052 0.000 0.713 245 K HN 0.532 nan 8.250 nan 0.000 0.442 246 P HA -0.131 nan 4.420 nan 0.000 0.218 246 P C 1.136 178.534 177.300 0.164 0.000 1.149 246 P CA 0.826 64.084 63.100 0.263 0.000 0.817 246 P CB 0.022 31.935 31.700 0.354 0.000 0.785 247 L N 0.162 121.309 121.223 -0.126 0.000 2.056 247 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 247 L C 1.871 178.539 176.870 -0.337 0.000 1.078 247 L CA 1.997 56.395 54.840 -0.736 0.000 0.749 247 L CB -1.112 40.398 42.059 -0.915 0.000 0.901 247 L HN -0.195 nan 8.230 nan 0.000 0.433 248 K N -0.373 119.934 120.400 -0.155 0.000 2.147 248 K HA -0.162 4.156 4.320 -0.003 0.000 0.205 248 K C 1.924 178.486 176.600 -0.062 0.000 1.049 248 K CA 1.755 57.976 56.287 -0.110 0.000 0.936 248 K CB -0.147 32.329 32.500 -0.040 0.000 0.722 248 K HN 0.506 nan 8.250 nan 0.000 0.446 249 E N 0.009 120.219 120.200 0.016 0.000 2.152 249 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 249 E C 1.729 178.349 176.600 0.034 0.000 0.983 249 E CA 0.600 57.046 56.400 0.077 0.000 0.818 249 E CB -0.093 29.721 29.700 0.189 0.000 0.758 249 E HN 0.221 nan 8.360 nan 0.000 0.467 250 F N 1.338 121.120 119.950 -0.280 0.000 2.134 250 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 250 F C 2.056 177.648 175.800 -0.347 0.000 1.097 250 F CA 1.084 58.724 58.000 -0.601 0.000 1.264 250 F CB -0.183 38.421 39.000 -0.659 0.000 1.001 250 F HN -0.213 nan 8.300 nan 0.000 0.479 251 V N 0.570 120.461 119.914 -0.038 0.000 2.295 251 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 251 V C 2.423 178.386 176.094 -0.217 0.000 1.049 251 V CA 2.285 64.502 62.300 -0.139 0.000 1.024 251 V CB -0.767 30.947 31.823 -0.182 0.000 0.648 251 V HN 0.447 nan 8.190 nan 0.000 0.447 252 E N 0.199 120.303 120.200 -0.160 0.000 2.118 252 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 252 E C 2.206 178.729 176.600 -0.128 0.000 0.992 252 E CA 1.418 57.740 56.400 -0.130 0.000 0.804 252 E CB -0.188 29.470 29.700 -0.070 0.000 0.741 252 E HN 0.573 nan 8.360 nan 0.000 0.458 253 A N 0.396 123.123 122.820 -0.154 0.000 1.902 253 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 253 A C 2.458 179.945 177.584 -0.161 0.000 1.181 253 A CA 1.438 53.394 52.037 -0.135 0.000 0.623 253 A CB -0.818 18.082 19.000 -0.166 0.000 0.818 253 A HN 0.522 nan 8.150 nan 0.000 0.443 254 C N -0.835 118.295 119.300 -0.282 0.000 2.457 254 C HA 0.115 4.573 4.460 -0.003 0.000 0.278 254 C C 1.448 176.323 174.990 -0.193 0.000 1.309 254 C CA 0.092 58.966 59.018 -0.240 0.000 1.735 254 C CB -1.268 26.280 27.740 -0.321 0.000 1.992 254 C HN 0.497 nan 8.230 nan 0.000 0.493 255 L N 2.422 123.456 121.223 -0.315 0.000 2.536 255 L HA 0.232 4.570 4.340 -0.003 0.000 0.242 255 L C 0.055 176.876 176.870 -0.081 0.000 1.280 255 L CA 0.100 54.637 54.840 -0.504 0.000 1.221 255 L CB -0.952 40.662 42.059 -0.742 0.000 1.449 255 L HN 0.406 nan 8.230 nan 0.000 0.405 256 N N 1.373 120.172 118.700 0.165 0.000 2.400 256 N HA 0.153 4.891 4.740 -0.003 0.000 0.288 256 N C 0.731 176.473 175.510 0.387 0.000 1.024 256 N CA -0.442 52.759 53.050 0.251 0.000 0.894 256 N CB 1.630 40.252 38.487 0.226 0.000 1.173 256 N HN 0.161 nan 8.380 nan 0.000 0.487 257 K N 0.941 121.530 120.400 0.315 0.000 2.283 257 K HA -0.117 4.202 4.320 -0.003 0.000 0.202 257 K C 0.067 176.708 176.600 0.068 0.000 1.048 257 K CA 0.824 57.223 56.287 0.188 0.000 0.948 257 K CB 0.014 32.587 32.500 0.122 0.000 0.742 257 K HN 0.558 nan 8.250 nan 0.000 0.458 258 E N 1.379 121.626 120.200 0.077 0.000 2.089 258 E HA 0.107 4.455 4.350 -0.003 0.000 0.284 258 E C -2.169 174.381 176.600 -0.084 0.000 1.023 258 E CA -2.682 53.660 56.400 -0.097 0.000 0.819 258 E CB 1.461 30.970 29.700 -0.320 0.000 1.076 258 E HN -0.177 nan 8.360 nan 0.000 0.396 259 P HA -0.163 nan 4.420 nan 0.000 0.218 259 P C 0.957 178.231 177.300 -0.043 0.000 1.148 259 P CA 1.436 64.522 63.100 -0.023 0.000 0.822 259 P CB 0.108 31.795 31.700 -0.023 0.000 0.784 260 S N -2.085 113.515 115.700 -0.167 0.000 2.507 260 S HA -0.069 4.399 4.470 -0.003 0.000 0.235 260 S C 1.387 176.004 174.600 0.028 0.000 0.988 260 S CA 0.682 58.808 58.200 -0.124 0.000 0.944 260 S CB -1.292 61.785 63.200 -0.205 0.000 0.762 260 S HN -0.063 nan 8.310 nan 0.000 0.526 261 F N 1.875 121.844 119.950 0.032 0.000 2.776 261 F HA 0.421 4.945 4.527 -0.004 0.000 0.300 261 F C 1.307 177.121 175.800 0.023 0.000 1.116 261 F CA -1.045 56.971 58.000 0.027 0.000 1.375 261 F CB -0.483 38.535 39.000 0.030 0.000 1.109 261 F HN 0.054 nan 8.300 nan 0.000 0.585 262 R N 1.835 122.448 120.500 0.188 0.000 2.490 262 R HA 0.226 4.564 4.340 -0.003 0.000 0.278 262 R C -2.253 174.093 176.300 0.078 0.000 1.069 262 R CA -1.564 54.601 56.100 0.109 0.000 1.080 262 R CB -0.092 30.266 30.300 0.097 0.000 1.030 262 R HN -0.085 nan 8.270 nan 0.000 0.491 263 P HA 0.026 nan 4.420 nan 0.000 0.276 263 P C -0.394 176.929 177.300 0.039 0.000 1.252 263 P CA -0.392 62.728 63.100 0.033 0.000 0.802 263 P CB 0.751 32.454 31.700 0.005 0.000 1.035 264 T N -2.754 111.832 114.554 0.055 0.000 2.816 264 T HA 0.362 4.710 4.350 -0.003 0.000 0.282 264 T C 1.561 176.312 174.700 0.085 0.000 0.993 264 T CA -0.031 62.117 62.100 0.081 0.000 0.994 264 T CB 0.194 69.112 68.868 0.084 0.000 1.025 264 T HN 0.405 nan 8.240 nan 0.000 0.529 265 A N 0.460 123.358 122.820 0.131 0.000 1.933 265 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 265 A C 2.365 179.990 177.584 0.069 0.000 1.175 265 A CA 1.832 53.924 52.037 0.091 0.000 0.628 265 A CB -0.925 18.113 19.000 0.063 0.000 0.814 265 A HN 0.952 nan 8.150 nan 0.000 0.444 266 K N -0.330 120.112 120.400 0.071 0.000 2.057 266 K HA -0.181 4.137 4.320 -0.003 0.000 0.207 266 K C 1.912 178.549 176.600 0.063 0.000 1.049 266 K CA 1.683 58.005 56.287 0.058 0.000 0.931 266 K CB -0.147 32.387 32.500 0.057 0.000 0.714 266 K HN 0.643 nan 8.250 nan 0.000 0.440 267 E N 0.391 120.629 120.200 0.064 0.000 2.106 267 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 267 E C 1.951 178.606 176.600 0.093 0.000 0.984 267 E CA 0.936 57.376 56.400 0.066 0.000 0.806 267 E CB 0.024 29.757 29.700 0.056 0.000 0.750 267 E HN 0.269 nan 8.360 nan 0.000 0.458 268 L N 0.624 121.901 121.223 0.090 0.000 2.275 268 L HA -0.130 4.208 4.340 -0.003 0.000 0.215 268 L C 2.187 179.199 176.870 0.237 0.000 1.119 268 L CA 0.432 55.359 54.840 0.145 0.000 0.790 268 L CB -0.154 41.927 42.059 0.037 0.000 0.919 268 L HN 0.176 nan 8.230 nan 0.000 0.443 269 L N -0.266 121.045 121.223 0.146 0.000 2.265 269 L HA -0.181 4.157 4.340 -0.003 0.000 0.215 269 L C 1.858 178.798 176.870 0.116 0.000 1.117 269 L CA 0.986 55.894 54.840 0.114 0.000 0.782 269 L CB -0.245 41.846 42.059 0.053 0.000 0.914 269 L HN 0.201 nan 8.230 nan 0.000 0.441 270 K N -1.546 118.927 120.400 0.122 0.000 2.397 270 K HA 0.113 4.431 4.320 -0.003 0.000 0.202 270 K C 0.296 176.970 176.600 0.123 0.000 1.022 270 K CA -0.101 56.241 56.287 0.093 0.000 1.141 270 K CB -0.196 32.338 32.500 0.056 0.000 0.857 270 K HN 0.223 nan 8.250 nan 0.000 0.514 271 H N 2.127 121.276 119.070 0.131 0.000 2.790 271 H HA 0.009 4.564 4.556 -0.002 0.000 0.358 271 H C 1.160 176.578 175.328 0.150 0.000 1.103 271 H CA 0.902 57.054 56.048 0.174 0.000 1.426 271 H CB 1.180 31.144 29.762 0.336 0.000 1.424 271 H HN -0.028 nan 8.280 nan 0.000 0.599 272 K N 3.656 123.966 120.400 -0.150 0.000 2.103 272 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 272 K C 1.841 178.561 176.600 0.199 0.000 1.048 272 K CA 1.294 57.590 56.287 0.015 0.000 0.930 272 K CB -0.179 32.282 32.500 -0.065 0.000 0.716 272 K HN 0.525 nan 8.250 nan 0.000 0.444 273 F N 1.752 121.951 119.950 0.416 0.000 2.126 273 F HA -0.217 4.307 4.527 -0.004 0.000 0.299 273 F C 1.781 177.623 175.800 0.070 0.000 1.096 273 F CA 1.200 59.328 58.000 0.214 0.000 1.255 273 F CB -0.103 38.989 39.000 0.152 0.000 0.997 273 F HN -0.025 nan 8.300 nan 0.000 0.479 274 I N 0.201 120.721 120.570 -0.083 0.000 2.233 274 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 274 I C 2.503 178.512 176.117 -0.180 0.000 1.093 274 I CA 1.182 62.343 61.300 -0.231 0.000 1.380 274 I CB -1.464 36.549 38.000 0.021 0.000 1.067 274 I HN 0.223 nan 8.210 nan 0.000 0.413 275 L N 0.169 121.357 121.223 -0.058 0.000 2.083 275 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 275 L C 2.552 179.371 176.870 -0.086 0.000 1.083 275 L CA 1.298 56.107 54.840 -0.052 0.000 0.752 275 L CB -0.534 41.518 42.059 -0.012 0.000 0.899 275 L HN 0.205 nan 8.230 nan 0.000 0.433 276 R N -0.505 119.931 120.500 -0.106 0.000 2.276 276 R HA 0.047 4.385 4.340 -0.003 0.000 0.196 276 R C 1.209 177.416 176.300 -0.154 0.000 0.961 276 R CA 0.403 56.443 56.100 -0.099 0.000 1.024 276 R CB 0.075 30.345 30.300 -0.050 0.000 0.940 276 R HN 0.486 nan 8.270 nan 0.000 0.480 277 N N 0.038 118.568 118.700 -0.282 0.000 2.360 277 N HA 0.089 4.827 4.740 -0.003 0.000 0.211 277 N C 0.012 175.362 175.510 -0.266 0.000 1.147 277 N CA 0.058 52.920 53.050 -0.315 0.000 0.866 277 N CB 0.721 38.887 38.487 -0.535 0.000 1.206 277 N HN -0.007 nan 8.380 nan 0.000 0.478 278 A N 1.792 124.450 122.820 -0.270 0.000 2.462 278 A HA 0.334 4.652 4.320 -0.003 0.000 0.243 278 A C 0.382 177.921 177.584 -0.075 0.000 1.076 278 A CA 0.478 52.415 52.037 -0.166 0.000 0.773 278 A CB 0.471 19.386 19.000 -0.143 0.000 1.010 278 A HN 0.103 nan 8.150 nan 0.000 0.493 279 K N 0.631 121.023 120.400 -0.014 0.000 2.197 279 K HA 0.410 4.728 4.320 -0.003 0.000 0.247 279 K C -0.608 176.083 176.600 0.153 0.000 1.077 279 K CA -1.195 55.141 56.287 0.081 0.000 0.882 279 K CB 0.676 33.218 32.500 0.071 0.000 1.396 279 K HN 0.489 nan 8.250 nan 0.000 0.482 280 K N 1.768 122.319 120.400 0.251 0.000 2.485 280 K HA -0.034 4.284 4.320 -0.003 0.000 0.277 280 K C 1.161 177.805 176.600 0.074 0.000 0.990 280 K CA 0.486 56.829 56.287 0.094 0.000 0.994 280 K CB 0.425 32.871 32.500 -0.090 0.000 0.906 280 K HN 0.844 nan 8.250 nan 0.000 0.488 281 T N -2.043 112.524 114.554 0.022 0.000 2.915 281 T HA -0.177 4.171 4.350 -0.003 0.000 0.269 281 T C 1.818 176.514 174.700 -0.006 0.000 1.071 281 T CA 1.464 63.580 62.100 0.027 0.000 1.132 281 T CB -0.175 68.713 68.868 0.033 0.000 0.878 281 T HN 0.521 nan 8.240 nan 0.000 0.479 282 S N 0.884 116.525 115.700 -0.097 0.000 2.419 282 S HA -0.179 4.289 4.470 -0.003 0.000 0.235 282 S C 1.718 176.237 174.600 -0.134 0.000 1.019 282 S CA 0.715 58.834 58.200 -0.135 0.000 0.982 282 S CB -1.125 61.937 63.200 -0.231 0.000 0.789 282 S HN 0.583 nan 8.310 nan 0.000 0.490 283 Y N 1.950 122.260 120.300 0.016 0.000 2.403 283 Y HA 0.159 4.707 4.550 -0.003 0.000 0.291 283 Y C 2.048 177.954 175.900 0.009 0.000 1.143 283 Y CA 0.210 58.317 58.100 0.011 0.000 1.257 283 Y CB -0.655 37.805 38.460 0.000 0.000 0.984 283 Y HN 0.265 nan 8.280 nan 0.000 0.550 284 L N -0.235 121.063 121.223 0.125 0.000 2.456 284 L HA -0.162 4.176 4.340 -0.003 0.000 0.224 284 L C 2.335 179.237 176.870 0.053 0.000 1.148 284 L CA 1.424 56.308 54.840 0.073 0.000 0.825 284 L CB -1.044 41.039 42.059 0.041 0.000 0.937 284 L HN 0.351 nan 8.230 nan 0.000 0.450 285 T N -3.428 111.159 114.554 0.054 0.000 2.881 285 T HA -0.152 4.196 4.350 -0.003 0.000 0.270 285 T C 1.598 176.332 174.700 0.057 0.000 1.068 285 T CA 0.871 62.998 62.100 0.044 0.000 1.131 285 T CB -0.156 68.742 68.868 0.050 0.000 0.871 285 T HN 0.298 nan 8.240 nan 0.000 0.479 286 E N 1.233 121.478 120.200 0.075 0.000 2.110 286 E HA -0.021 4.327 4.350 -0.003 0.000 0.193 286 E C 2.132 178.768 176.600 0.060 0.000 0.988 286 E CA 0.620 57.062 56.400 0.071 0.000 0.804 286 E CB -0.614 29.135 29.700 0.080 0.000 0.745 286 E HN 0.440 nan 8.360 nan 0.000 0.458 287 L N 0.861 122.115 121.223 0.051 0.000 2.109 287 L HA -0.036 4.302 4.340 -0.003 0.000 0.207 287 L C 2.214 179.118 176.870 0.056 0.000 1.086 287 L CA 1.147 56.009 54.840 0.037 0.000 0.760 287 L CB -0.335 41.731 42.059 0.013 0.000 0.910 287 L HN -0.004 nan 8.230 nan 0.000 0.437 288 I N -0.399 120.201 120.570 0.049 0.000 2.226 288 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 288 I C 1.930 178.116 176.117 0.115 0.000 1.100 288 I CA 1.292 62.633 61.300 0.068 0.000 1.374 288 I CB -0.447 37.565 38.000 0.020 0.000 1.057 288 I HN 0.255 nan 8.210 nan 0.000 0.413 289 D N 0.312 120.762 120.400 0.084 0.000 2.144 289 D HA -0.184 4.454 4.640 -0.003 0.000 0.199 289 D C 2.176 178.539 176.300 0.104 0.000 0.984 289 D CA 0.880 54.929 54.000 0.083 0.000 0.834 289 D CB -0.294 40.544 40.800 0.063 0.000 0.955 289 D HN 0.246 nan 8.370 nan 0.000 0.465 290 R N -0.416 120.150 120.500 0.111 0.000 2.081 290 R HA -0.206 4.132 4.340 -0.003 0.000 0.235 290 R C 2.278 178.697 176.300 0.199 0.000 1.131 290 R CA 1.053 57.229 56.100 0.127 0.000 0.960 290 R CB -0.428 29.926 30.300 0.090 0.000 0.856 290 R HN 0.209 nan 8.270 nan 0.000 0.436 291 Y N 1.487 121.831 120.300 0.074 0.000 2.224 291 Y HA -0.149 4.396 4.550 -0.009 0.000 0.289 291 Y C 1.862 177.881 175.900 0.198 0.000 1.146 291 Y CA 1.626 59.803 58.100 0.127 0.000 1.182 291 Y CB 0.046 38.531 38.460 0.042 0.000 0.983 291 Y HN -0.022 nan 8.280 nan 0.000 0.524 292 K N -0.106 120.357 120.400 0.105 0.000 2.057 292 K HA -0.174 4.145 4.320 -0.003 0.000 0.207 292 K C 2.202 178.789 176.600 -0.022 0.000 1.049 292 K CA 1.663 57.947 56.287 -0.005 0.000 0.931 292 K CB -0.164 32.365 32.500 0.048 0.000 0.714 292 K HN 0.365 nan 8.250 nan 0.000 0.440 293 R N -0.299 120.227 120.500 0.043 0.000 2.066 293 R HA -0.170 4.168 4.340 -0.003 0.000 0.232 293 R C 2.139 178.456 176.300 0.029 0.000 1.131 293 R CA 1.620 57.740 56.100 0.033 0.000 0.955 293 R CB -0.472 29.867 30.300 0.064 0.000 0.851 293 R HN 0.345 nan 8.270 nan 0.000 0.432 294 W N 2.544 123.784 121.300 -0.100 0.000 2.335 294 W HA -0.230 4.425 4.660 -0.008 0.000 0.311 294 W C 2.201 178.618 176.519 -0.170 0.000 1.213 294 W CA 1.601 58.882 57.345 -0.106 0.000 1.274 294 W CB -0.066 29.354 29.460 -0.067 0.000 1.148 294 W HN -0.063 nan 8.180 nan 0.000 0.498 295 K N -0.082 120.206 120.400 -0.188 0.000 2.097 295 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 295 K C 2.118 178.512 176.600 -0.343 0.000 1.050 295 K CA 1.584 57.631 56.287 -0.399 0.000 0.938 295 K CB -0.432 31.814 32.500 -0.423 0.000 0.718 295 K HN 0.152 nan 8.250 nan 0.000 0.442 296 A N 0.762 123.444 122.820 -0.231 0.000 1.929 296 A HA -0.088 4.231 4.320 -0.003 0.000 0.216 296 A C 1.650 179.119 177.584 -0.191 0.000 1.176 296 A CA 1.378 53.312 52.037 -0.170 0.000 0.628 296 A CB -0.260 18.678 19.000 -0.103 0.000 0.816 296 A HN 0.291 nan 8.150 nan 0.000 0.444 297 E N 0.462 120.527 120.200 -0.225 0.000 2.435 297 E HA 0.022 4.370 4.350 -0.003 0.000 0.195 297 E C 0.600 177.027 176.600 -0.289 0.000 1.029 297 E CA -0.001 56.273 56.400 -0.210 0.000 0.865 297 E CB -0.102 29.500 29.700 -0.164 0.000 0.833 297 E HN 0.508 nan 8.360 nan 0.000 0.510 298 Q N 0.859 120.392 119.800 -0.445 0.000 2.286 298 Q HA 0.053 4.392 4.340 -0.003 0.000 0.290 298 Q C -0.054 175.771 176.000 -0.293 0.000 1.049 298 Q CA 0.520 56.018 55.803 -0.509 0.000 0.923 298 Q CB 0.846 29.152 28.738 -0.720 0.000 1.183 298 Q HN 0.098 nan 8.270 nan 0.000 0.383 299 S N 0.000 115.562 115.700 -0.229 0.000 2.498 299 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 299 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 299 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517