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 1sft_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLKMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSYGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI GA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.541 175.510 0.052 0.000 1.280 2 N CA 0.000 53.080 53.050 0.050 0.000 0.885 2 N CB 0.000 38.529 38.487 0.070 0.000 1.341 3 D N -0.112 120.321 120.400 0.054 0.000 2.581 3 D HA 0.699 5.339 4.640 0.000 0.000 0.232 3 D C -1.139 175.174 176.300 0.022 0.000 1.143 3 D CA 0.015 54.008 54.000 -0.012 0.000 0.881 3 D CB 1.598 42.320 40.800 -0.130 0.000 1.500 3 D HN 0.331 nan 8.370 nan 0.000 0.458 4 F N -1.235 118.485 119.950 -0.383 0.000 2.631 4 F HA 0.549 5.076 4.527 0.000 0.000 0.308 4 F C -0.490 175.020 175.800 -0.483 0.000 1.097 4 F CA -0.738 57.058 58.000 -0.341 0.000 0.952 4 F CB 1.323 40.239 39.000 -0.141 0.000 1.307 4 F HN 0.287 nan 8.300 nan 0.000 0.450 5 H N -0.276 118.860 119.070 0.110 0.000 2.649 5 H HA 0.383 4.939 4.556 0.000 0.000 0.258 5 H C -0.396 174.963 175.328 0.052 0.000 1.165 5 H CA -0.383 55.656 56.048 -0.016 0.000 1.006 5 H CB 0.635 30.393 29.762 -0.006 0.000 1.743 5 H HN 0.582 nan 8.280 nan 0.000 0.609 6 R N 0.665 121.312 120.500 0.245 0.000 2.750 6 R HA 0.205 4.545 4.340 0.000 0.000 0.281 6 R C -1.207 175.277 176.300 0.306 0.000 0.972 6 R CA -0.727 55.503 56.100 0.216 0.000 0.912 6 R CB 1.182 31.594 30.300 0.186 0.000 1.187 6 R HN 0.077 nan 8.270 nan 0.000 0.464 7 D N 2.972 123.521 120.400 0.248 0.000 2.741 7 D HA 0.174 4.814 4.640 0.000 0.000 0.233 7 D C -0.993 175.626 176.300 0.531 0.000 1.160 7 D CA 0.395 54.621 54.000 0.377 0.000 1.003 7 D CB 0.986 41.933 40.800 0.245 0.000 1.064 7 D HN 0.384 nan 8.370 nan 0.000 0.503 8 T N 1.145 116.051 114.554 0.586 0.000 3.109 8 T HA 0.472 4.823 4.350 0.000 0.000 0.311 8 T C -0.938 173.954 174.700 0.319 0.000 1.011 8 T CA -0.916 61.368 62.100 0.307 0.000 1.026 8 T CB 0.988 69.894 68.868 0.064 0.000 1.047 8 T HN 0.353 nan 8.240 nan 0.000 0.448 9 W N 1.702 122.920 121.300 -0.137 0.000 3.137 9 W HA 0.850 5.511 4.660 0.000 0.000 0.324 9 W C -1.627 174.760 176.519 -0.220 0.000 1.253 9 W CA -1.465 55.704 57.345 -0.294 0.000 1.183 9 W CB 0.809 30.039 29.460 -0.384 0.000 1.424 9 W HN 0.749 nan 8.180 nan 0.000 0.566 10 A N 1.553 124.198 122.820 -0.292 0.000 2.330 10 A HA 0.739 5.059 4.320 0.000 0.000 0.327 10 A C -0.836 176.530 177.584 -0.362 0.000 1.155 10 A CA -0.810 50.908 52.037 -0.532 0.000 0.803 10 A CB 1.084 19.684 19.000 -0.667 0.000 1.208 10 A HN 0.662 nan 8.150 nan 0.000 0.477 11 E N 0.856 120.850 120.200 -0.344 0.000 2.195 11 E HA 0.543 4.894 4.350 0.000 0.000 0.271 11 E C -1.314 175.160 176.600 -0.211 0.000 0.923 11 E CA -0.837 55.529 56.400 -0.057 0.000 0.790 11 E CB 2.356 32.213 29.700 0.262 0.000 1.155 11 E HN 0.320 nan 8.360 nan 0.000 0.402 12 V N 2.292 122.169 119.914 -0.062 0.000 2.409 12 V HA 0.131 4.251 4.120 0.000 0.000 0.291 12 V C -0.617 175.646 176.094 0.282 0.000 1.020 12 V CA -0.799 61.554 62.300 0.088 0.000 0.848 12 V CB 1.714 33.608 31.823 0.117 0.000 0.990 12 V HN 0.639 nan 8.190 nan 0.000 0.430 13 D N 4.204 124.754 120.400 0.251 0.000 2.380 13 D HA 0.299 4.939 4.640 0.000 0.000 0.230 13 D C 0.794 177.241 176.300 0.245 0.000 1.154 13 D CA -0.137 54.005 54.000 0.237 0.000 0.859 13 D CB 1.463 42.332 40.800 0.115 0.000 1.045 13 D HN 0.443 nan 8.370 nan 0.000 0.495 14 L N 2.658 124.038 121.223 0.261 0.000 2.478 14 L HA -0.017 4.323 4.340 0.000 0.000 0.223 14 L C 1.290 178.242 176.870 0.137 0.000 1.140 14 L CA 0.306 55.268 54.840 0.203 0.000 0.842 14 L CB 0.077 42.245 42.059 0.182 0.000 0.953 14 L HN 0.313 nan 8.230 nan 0.000 0.452 15 D N 0.654 121.119 120.400 0.108 0.000 2.149 15 D HA -0.103 4.537 4.640 0.000 0.000 0.201 15 D C 2.273 178.659 176.300 0.143 0.000 0.972 15 D CA 1.293 55.347 54.000 0.089 0.000 0.835 15 D CB 0.133 40.965 40.800 0.054 0.000 0.966 15 D HN 0.273 nan 8.370 nan 0.000 0.476 16 A N 0.896 123.794 122.820 0.130 0.000 1.902 16 A HA -0.138 4.182 4.320 0.000 0.000 0.217 16 A C 2.340 179.994 177.584 0.116 0.000 1.181 16 A CA 0.891 53.003 52.037 0.125 0.000 0.623 16 A CB -0.690 18.386 19.000 0.127 0.000 0.818 16 A HN 0.180 nan 8.150 nan 0.000 0.443 17 I N -2.284 118.355 120.570 0.114 0.000 2.252 17 I HA -0.228 3.942 4.170 0.000 0.000 0.245 17 I C 2.424 178.576 176.117 0.057 0.000 1.102 17 I CA 1.490 62.820 61.300 0.050 0.000 1.385 17 I CB -0.356 37.673 38.000 0.047 0.000 1.064 17 I HN 0.524 nan 8.210 nan 0.000 0.414 18 Y N 2.123 122.423 120.300 -0.000 0.000 2.128 18 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 18 Y C 2.162 178.052 175.900 -0.017 0.000 1.154 18 Y CA 2.006 60.099 58.100 -0.012 0.000 1.149 18 Y CB -0.224 38.230 38.460 -0.011 0.000 0.976 18 Y HN 0.204 nan 8.280 nan 0.000 0.505 19 D N -0.205 120.282 120.400 0.144 0.000 2.117 19 D HA -0.192 4.448 4.640 0.000 0.000 0.197 19 D C 1.748 178.011 176.300 -0.062 0.000 0.987 19 D CA 1.484 55.510 54.000 0.044 0.000 0.829 19 D CB -0.517 40.343 40.800 0.099 0.000 0.961 19 D HN 0.410 nan 8.370 nan 0.000 0.460 20 N N 0.271 118.991 118.700 0.034 0.000 2.166 20 N HA -0.101 4.639 4.740 0.000 0.000 0.186 20 N C 1.952 177.511 175.510 0.083 0.000 1.019 20 N CA 0.528 53.671 53.050 0.154 0.000 0.856 20 N CB -0.379 38.229 38.487 0.202 0.000 0.993 20 N HN 0.137 nan 8.380 nan 0.000 0.426 21 V N 1.320 121.207 119.914 -0.046 0.000 2.488 21 V HA -0.094 4.027 4.120 0.000 0.000 0.246 21 V C 2.364 178.263 176.094 -0.325 0.000 1.046 21 V CA 1.202 63.403 62.300 -0.165 0.000 1.053 21 V CB -0.378 31.344 31.823 -0.168 0.000 0.679 21 V HN 0.324 nan 8.190 nan 0.000 0.458 22 E N 0.476 120.433 120.200 -0.406 0.000 2.107 22 E HA -0.219 4.131 4.350 0.000 0.000 0.191 22 E C 1.977 178.362 176.600 -0.358 0.000 0.982 22 E CA 1.001 57.156 56.400 -0.408 0.000 0.809 22 E CB -0.046 29.378 29.700 -0.459 0.000 0.756 22 E HN 0.542 nan 8.360 nan 0.000 0.459 23 N N 0.956 119.374 118.700 -0.470 0.000 2.205 23 N HA -0.173 4.567 4.740 0.000 0.000 0.186 23 N C 1.869 176.985 175.510 -0.655 0.000 1.015 23 N CA 0.658 53.266 53.050 -0.736 0.000 0.862 23 N CB -0.222 37.385 38.487 -1.466 0.000 0.986 23 N HN 0.216 nan 8.380 nan 0.000 0.429 24 L N 0.926 121.865 121.223 -0.474 0.000 2.131 24 L HA 0.030 4.370 4.340 0.000 0.000 0.206 24 L C 2.246 178.965 176.870 -0.253 0.000 1.087 24 L CA 1.206 55.867 54.840 -0.300 0.000 0.767 24 L CB -0.250 41.475 42.059 -0.555 0.000 0.917 24 L HN -0.101 nan 8.230 nan 0.000 0.441 25 R N -0.373 119.972 120.500 -0.257 0.000 2.152 25 R HA -0.137 4.203 4.340 0.000 0.000 0.232 25 R C 2.207 178.424 176.300 -0.138 0.000 1.117 25 R CA 1.347 57.339 56.100 -0.180 0.000 0.981 25 R CB -0.258 29.934 30.300 -0.179 0.000 0.870 25 R HN 0.212 nan 8.270 nan 0.000 0.451 26 R N -0.423 119.979 120.500 -0.163 0.000 2.057 26 R HA 0.015 4.355 4.340 0.000 0.000 0.229 26 R C 2.097 178.344 176.300 -0.088 0.000 1.136 26 R CA 1.404 57.432 56.100 -0.121 0.000 0.952 26 R CB -0.764 29.451 30.300 -0.142 0.000 0.848 26 R HN 0.245 nan 8.270 nan 0.000 0.430 27 L N 0.520 121.690 121.223 -0.088 0.000 2.012 27 L HA -0.043 4.297 4.340 0.000 0.000 0.210 27 L C 0.219 177.072 176.870 -0.028 0.000 1.073 27 L CA 1.535 56.358 54.840 -0.029 0.000 0.748 27 L CB -0.259 41.820 42.059 0.034 0.000 0.891 27 L HN 0.045 nan 8.230 nan 0.000 0.431 28 L N 0.613 121.807 121.223 -0.049 0.000 2.452 28 L HA 0.180 4.520 4.340 0.000 0.000 0.267 28 L C -1.802 175.048 176.870 -0.033 0.000 1.188 28 L CA -1.895 52.922 54.840 -0.037 0.000 0.821 28 L CB -0.435 41.592 42.059 -0.053 0.000 1.102 28 L HN 0.030 nan 8.230 nan 0.000 0.470 29 P HA -0.040 nan 4.420 nan 0.000 0.267 29 P C 0.082 177.360 177.300 -0.037 0.000 1.200 29 P CA -0.069 63.015 63.100 -0.026 0.000 0.772 29 P CB 0.543 32.231 31.700 -0.020 0.000 0.855 30 D N 1.319 121.699 120.400 -0.033 0.000 2.219 30 D HA -0.157 4.483 4.640 0.000 0.000 0.205 30 D C 1.049 177.320 176.300 -0.048 0.000 0.970 30 D CA 0.988 54.969 54.000 -0.033 0.000 0.851 30 D CB -0.102 40.687 40.800 -0.020 0.000 0.943 30 D HN 0.465 nan 8.370 nan 0.000 0.488 31 D N -0.823 119.539 120.400 -0.062 0.000 2.348 31 D HA -0.085 4.555 4.640 0.000 0.000 0.216 31 D C 0.079 176.235 176.300 -0.240 0.000 0.970 31 D CA 0.347 54.280 54.000 -0.112 0.000 0.889 31 D CB -0.445 40.317 40.800 -0.064 0.000 0.912 31 D HN 0.001 nan 8.370 nan 0.000 0.524 32 T N 2.050 116.505 114.554 -0.165 0.000 2.733 32 T HA 0.148 4.498 4.350 0.000 0.000 0.294 32 T C -0.037 174.586 174.700 -0.128 0.000 0.956 32 T CA -0.577 61.429 62.100 -0.157 0.000 0.987 32 T CB 0.833 69.680 68.868 -0.035 0.000 0.920 32 T HN 0.134 nan 8.240 nan 0.000 0.470 33 H N 2.365 121.442 119.070 0.012 0.000 2.607 33 H HA 0.365 4.921 4.556 0.000 0.000 0.367 33 H C 0.227 175.534 175.328 -0.035 0.000 1.181 33 H CA -0.716 55.321 56.048 -0.019 0.000 1.402 33 H CB 0.792 30.541 29.762 -0.023 0.000 1.474 33 H HN 0.490 nan 8.280 nan 0.000 0.596 34 I N 2.532 123.143 120.570 0.069 0.000 2.355 34 I HA 0.148 4.318 4.170 0.000 0.000 0.288 34 I C 0.467 176.580 176.117 -0.006 0.000 0.999 34 I CA -0.339 60.962 61.300 0.000 0.000 1.163 34 I CB 1.132 39.085 38.000 -0.078 0.000 1.316 34 I HN 0.281 nan 8.210 nan 0.000 0.454 35 M N 6.560 126.155 119.600 -0.008 0.000 2.135 35 M HA 0.466 4.946 4.480 0.000 0.000 0.345 35 M C 0.005 176.312 176.300 0.012 0.000 1.340 35 M CA -0.285 54.990 55.300 -0.042 0.000 1.162 35 M CB 0.541 33.073 32.600 -0.114 0.000 1.570 35 M HN 0.720 nan 8.290 nan 0.000 0.454 36 A N 4.905 127.727 122.820 0.003 0.000 2.409 36 A HA 0.476 4.796 4.320 0.000 0.000 0.262 36 A C -0.521 177.063 177.584 0.000 0.000 1.113 36 A CA -0.596 51.452 52.037 0.018 0.000 0.790 36 A CB 0.455 19.444 19.000 -0.019 0.000 1.046 36 A HN 0.850 nan 8.150 nan 0.000 0.496 37 V N 4.567 124.485 119.914 0.006 0.000 2.357 37 V HA 0.531 4.651 4.120 0.000 0.000 0.284 37 V C 0.203 176.361 176.094 0.107 0.000 1.018 37 V CA -0.035 62.304 62.300 0.064 0.000 0.841 37 V CB 1.245 33.142 31.823 0.123 0.000 0.991 37 V HN 1.238 nan 8.190 nan 0.000 0.437 38 V N 4.009 123.996 119.914 0.122 0.000 3.099 38 V HA 0.369 4.489 4.120 0.000 0.000 0.356 38 V C 0.826 177.037 176.094 0.194 0.000 1.364 38 V CA -0.297 62.108 62.300 0.175 0.000 1.229 38 V CB -0.908 30.974 31.823 0.098 0.000 1.227 38 V HN 0.959 nan 8.190 nan 0.000 0.493 39 K N 1.114 121.655 120.400 0.235 0.000 2.336 39 K HA 0.453 4.773 4.320 0.000 0.000 0.262 39 K C 0.702 177.402 176.600 0.167 0.000 0.992 39 K CA 0.548 56.925 56.287 0.149 0.000 0.927 39 K CB 0.505 33.083 32.500 0.131 0.000 0.956 39 K HN 1.292 nan 8.250 nan 0.000 0.495 40 A N 1.669 124.533 122.820 0.074 0.000 2.791 40 A HA -0.247 4.073 4.320 0.000 0.000 0.292 40 A C 0.372 178.019 177.584 0.105 0.000 1.487 40 A CA 1.175 53.255 52.037 0.072 0.000 0.760 40 A CB -2.439 16.561 19.000 -0.002 0.000 1.031 40 A HN 1.128 nan 8.150 nan 0.000 0.503 41 N N -2.506 116.256 118.700 0.103 0.000 2.727 41 N HA 0.076 4.816 4.740 0.000 0.000 0.251 41 N C 0.358 175.983 175.510 0.193 0.000 1.040 41 N CA 2.317 55.446 53.050 0.131 0.000 0.712 41 N CB -1.679 36.889 38.487 0.134 0.000 0.912 41 N HN 2.379 nan 8.380 nan 0.000 0.545 42 A N 0.831 123.781 122.820 0.216 0.000 2.466 42 A HA -0.190 4.130 4.320 0.000 0.000 0.295 42 A C 0.603 178.283 177.584 0.160 0.000 1.465 42 A CA 1.233 53.437 52.037 0.278 0.000 0.744 42 A CB -2.260 16.927 19.000 0.312 0.000 1.098 42 A HN 1.344 nan 8.150 nan 0.000 0.402 43 Y N -2.744 117.477 120.300 -0.131 0.000 3.305 43 Y HA -0.147 4.403 4.550 0.000 0.000 0.212 43 Y C 1.934 177.771 175.900 -0.105 0.000 1.248 43 Y CA 1.862 59.823 58.100 -0.233 0.000 1.359 43 Y CB -1.880 36.193 38.460 -0.646 0.000 1.407 43 Y HN 2.430 nan 8.280 nan 0.000 0.572 44 G N -1.720 107.150 108.800 0.116 0.000 2.159 44 G HA2 -0.390 3.570 3.960 0.000 0.000 0.256 44 G HA3 -0.390 3.570 3.960 0.000 0.000 0.256 44 G C 0.515 175.494 174.900 0.131 0.000 0.977 44 G CA 0.618 45.748 45.100 0.050 0.000 0.652 44 G HN 0.638 nan 8.290 nan 0.000 0.531 45 H N -0.169 118.985 119.070 0.140 0.000 2.648 45 H HA 0.474 5.030 4.556 0.000 0.000 0.265 45 H C 1.498 177.068 175.328 0.404 0.000 0.961 45 H CA 1.115 57.350 56.048 0.311 0.000 1.185 45 H CB 0.985 30.938 29.762 0.318 0.000 1.449 45 H HN 1.446 nan 8.280 nan 0.000 0.523 46 G N 1.668 110.732 108.800 0.439 0.000 2.992 46 G HA2 -0.170 3.790 3.960 0.000 0.000 0.677 46 G HA3 -0.170 3.790 3.960 0.000 0.000 0.677 46 G C 0.195 175.244 174.900 0.250 0.000 1.191 46 G CA -0.042 45.310 45.100 0.420 0.000 1.178 46 G HN 0.310 nan 8.290 nan 0.000 0.506 47 D N 1.154 121.652 120.400 0.163 0.000 2.104 47 D HA -0.160 4.480 4.640 0.000 0.000 0.194 47 D C 2.229 178.556 176.300 0.045 0.000 0.994 47 D CA 1.808 55.870 54.000 0.104 0.000 0.830 47 D CB -0.255 40.582 40.800 0.062 0.000 0.959 47 D HN 0.956 nan 8.370 nan 0.000 0.452 48 V N -0.433 119.481 119.914 -0.000 0.000 2.788 48 V HA -0.125 3.995 4.120 0.000 0.000 0.251 48 V C 1.979 178.017 176.094 -0.094 0.000 1.068 48 V CA 1.352 63.626 62.300 -0.043 0.000 1.090 48 V CB -0.198 31.596 31.823 -0.049 0.000 0.710 48 V HN -0.021 nan 8.190 nan 0.000 0.467 49 Q N -0.232 119.461 119.800 -0.178 0.000 2.079 49 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 49 Q C 2.141 178.084 176.000 -0.095 0.000 0.974 49 Q CA 2.142 57.768 55.803 -0.294 0.000 0.840 49 Q CB -0.474 27.761 28.738 -0.838 0.000 0.898 49 Q HN 0.551 nan 8.270 nan 0.000 0.430 50 V N 0.565 120.494 119.914 0.025 0.000 2.379 50 V HA -0.225 3.895 4.120 0.000 0.000 0.245 50 V C 2.142 178.242 176.094 0.010 0.000 1.044 50 V CA 1.602 63.943 62.300 0.068 0.000 1.036 50 V CB -1.094 30.830 31.823 0.169 0.000 0.664 50 V HN 0.415 nan 8.190 nan 0.000 0.453 51 A N 0.147 122.970 122.820 0.004 0.000 1.892 51 A HA -0.280 4.040 4.320 0.000 0.000 0.218 51 A C 2.370 179.941 177.584 -0.022 0.000 1.188 51 A CA 2.180 54.208 52.037 -0.014 0.000 0.631 51 A CB -0.538 18.453 19.000 -0.015 0.000 0.822 51 A HN 0.514 nan 8.150 nan 0.000 0.447 52 R N -1.154 119.329 120.500 -0.028 0.000 2.073 52 R HA -0.089 4.251 4.340 0.000 0.000 0.234 52 R C 2.344 178.646 176.300 0.004 0.000 1.134 52 R CA 1.861 57.947 56.100 -0.022 0.000 0.952 52 R CB -0.806 29.470 30.300 -0.042 0.000 0.850 52 R HN 0.559 nan 8.270 nan 0.000 0.433 53 T N 0.862 115.424 114.554 0.013 0.000 2.746 53 T HA -0.150 4.201 4.350 0.000 0.000 0.267 53 T C 1.937 176.674 174.700 0.062 0.000 1.039 53 T CA 1.440 63.581 62.100 0.068 0.000 1.142 53 T CB -0.241 68.669 68.868 0.070 0.000 0.866 53 T HN 0.384 nan 8.240 nan 0.000 0.444 54 A N 1.242 124.060 122.820 -0.003 0.000 1.898 54 A HA 0.062 4.382 4.320 0.000 0.000 0.216 54 A C 2.300 179.853 177.584 -0.052 0.000 1.181 54 A CA 1.086 53.093 52.037 -0.050 0.000 0.620 54 A CB -0.840 18.124 19.000 -0.061 0.000 0.819 54 A HN 0.469 nan 8.150 nan 0.000 0.442 55 L N -0.638 120.569 121.223 -0.027 0.000 2.131 55 L HA -0.200 4.140 4.340 0.000 0.000 0.210 55 L C 2.551 179.419 176.870 -0.002 0.000 1.092 55 L CA 1.369 56.194 54.840 -0.025 0.000 0.759 55 L CB -0.539 41.507 42.059 -0.022 0.000 0.903 55 L HN 0.494 nan 8.230 nan 0.000 0.435 56 E N 0.221 120.447 120.200 0.043 0.000 2.077 56 E HA -0.204 4.146 4.350 0.000 0.000 0.193 56 E C 2.164 178.838 176.600 0.122 0.000 0.989 56 E CA 1.195 57.670 56.400 0.124 0.000 0.800 56 E CB -0.118 29.727 29.700 0.241 0.000 0.746 56 E HN 0.494 nan 8.360 nan 0.000 0.452 57 A N -0.250 122.516 122.820 -0.089 0.000 2.209 57 A HA 0.139 4.459 4.320 0.000 0.000 0.212 57 A C 1.661 179.071 177.584 -0.289 0.000 1.158 57 A CA 1.221 52.952 52.037 -0.509 0.000 0.742 57 A CB 0.025 18.489 19.000 -0.893 0.000 0.790 57 A HN 0.400 nan 8.150 nan 0.000 0.472 58 G N -2.702 106.009 108.800 -0.147 0.000 2.485 58 G HA2 0.252 4.212 3.960 0.000 0.000 0.181 58 G HA3 0.252 4.212 3.960 0.000 0.000 0.181 58 G C 0.405 175.252 174.900 -0.089 0.000 0.999 58 G CA -0.018 45.014 45.100 -0.114 0.000 0.721 58 G HN 1.302 nan 8.290 nan 0.000 0.486 59 A N 0.769 123.534 122.820 -0.090 0.000 2.445 59 A HA 0.680 5.000 4.320 0.000 0.000 0.242 59 A C 1.475 179.025 177.584 -0.056 0.000 1.075 59 A CA 1.339 53.336 52.037 -0.065 0.000 0.777 59 A CB 0.573 19.537 19.000 -0.059 0.000 1.013 59 A HN 1.493 nan 8.150 nan 0.000 0.493 60 S N 1.218 116.881 115.700 -0.062 0.000 2.554 60 S HA 0.272 4.742 4.470 0.000 0.000 0.227 60 S C 0.723 175.261 174.600 -0.104 0.000 1.050 60 S CA -0.300 57.847 58.200 -0.088 0.000 0.927 60 S CB 0.225 63.346 63.200 -0.130 0.000 0.859 60 S HN 0.738 nan 8.310 nan 0.000 0.494 61 R N 0.050 120.490 120.500 -0.100 0.000 2.912 61 R HA 0.751 5.091 4.340 0.000 0.000 0.262 61 R C -1.508 174.739 176.300 -0.088 0.000 1.057 61 R CA -0.813 55.221 56.100 -0.109 0.000 0.981 61 R CB 1.375 31.589 30.300 -0.142 0.000 1.201 61 R HN 0.147 nan 8.270 nan 0.000 0.484 62 L N 0.485 121.653 121.223 -0.091 0.000 2.370 62 L HA 0.766 5.106 4.340 0.000 0.000 0.266 62 L C -0.691 176.127 176.870 -0.087 0.000 1.002 62 L CA -0.983 53.814 54.840 -0.071 0.000 0.818 62 L CB 2.191 44.216 42.059 -0.057 0.000 1.325 62 L HN 0.704 nan 8.230 nan 0.000 0.418 63 A N 2.108 124.892 122.820 -0.061 0.000 2.386 63 A HA 0.885 5.205 4.320 0.000 0.000 0.311 63 A C -1.169 176.404 177.584 -0.019 0.000 1.068 63 A CA -0.506 51.493 52.037 -0.065 0.000 0.743 63 A CB 2.086 21.043 19.000 -0.072 0.000 1.258 63 A HN 0.403 nan 8.150 nan 0.000 0.429 64 V N 0.391 120.285 119.914 -0.033 0.000 3.158 64 V HA 0.671 4.791 4.120 0.000 0.000 0.311 64 V C 1.102 177.189 176.094 -0.011 0.000 1.181 64 V CA 0.298 62.577 62.300 -0.034 0.000 1.054 64 V CB 2.157 33.928 31.823 -0.086 0.000 1.085 64 V HN 1.308 nan 8.190 nan 0.000 0.446 65 A N 1.662 124.476 122.820 -0.010 0.000 1.943 65 A HA 0.451 4.771 4.320 0.000 0.000 0.213 65 A C 0.344 178.075 177.584 0.245 0.000 1.181 65 A CA 1.191 53.304 52.037 0.127 0.000 0.653 65 A CB -0.011 19.142 19.000 0.255 0.000 0.833 65 A HN 0.989 nan 8.150 nan 0.000 0.451 66 F N -5.444 114.523 119.950 0.028 0.000 2.715 66 F HA 0.614 5.141 4.527 0.000 0.000 0.318 66 F C 0.226 176.044 175.800 0.030 0.000 1.141 66 F CA -1.177 56.843 58.000 0.035 0.000 0.950 66 F CB 0.525 39.546 39.000 0.036 0.000 1.374 66 F HN -0.118 nan 8.300 nan 0.000 0.477 67 L N 1.492 122.837 121.223 0.203 0.000 2.083 67 L HA -0.043 4.297 4.340 0.000 0.000 0.209 67 L C 1.373 178.243 176.870 0.001 0.000 1.083 67 L CA 2.182 57.068 54.840 0.076 0.000 0.752 67 L CB -1.112 41.017 42.059 0.117 0.000 0.899 67 L HN 0.772 nan 8.230 nan 0.000 0.433 68 D N -0.671 119.761 120.400 0.054 0.000 2.182 68 D HA -0.199 4.441 4.640 0.000 0.000 0.201 68 D C 1.970 178.164 176.300 -0.177 0.000 0.986 68 D CA 1.431 55.426 54.000 -0.007 0.000 0.847 68 D CB -0.054 40.832 40.800 0.144 0.000 0.942 68 D HN 0.527 nan 8.370 nan 0.000 0.467 69 E N 0.100 120.042 120.200 -0.430 0.000 2.158 69 E HA -0.011 4.339 4.350 0.000 0.000 0.191 69 E C 2.078 178.561 176.600 -0.194 0.000 0.982 69 E CA 0.727 56.906 56.400 -0.367 0.000 0.823 69 E CB 0.003 29.386 29.700 -0.528 0.000 0.766 69 E HN 0.282 nan 8.360 nan 0.000 0.468 70 A N 1.073 123.797 122.820 -0.160 0.000 1.930 70 A HA -0.069 4.251 4.320 0.000 0.000 0.215 70 A C 2.143 179.684 177.584 -0.072 0.000 1.176 70 A CA 0.685 52.663 52.037 -0.098 0.000 0.632 70 A CB -0.420 18.533 19.000 -0.078 0.000 0.819 70 A HN 0.097 nan 8.150 nan 0.000 0.445 71 L N -0.672 120.513 121.223 -0.062 0.000 2.093 71 L HA -0.137 4.203 4.340 0.000 0.000 0.208 71 L C 2.999 179.846 176.870 -0.038 0.000 1.085 71 L CA 0.930 55.744 54.840 -0.043 0.000 0.755 71 L CB -0.519 41.525 42.059 -0.025 0.000 0.904 71 L HN 0.404 nan 8.230 nan 0.000 0.435 72 A N 0.161 122.955 122.820 -0.044 0.000 1.972 72 A HA -0.129 4.191 4.320 0.000 0.000 0.219 72 A C 2.259 179.824 177.584 -0.031 0.000 1.169 72 A CA 1.312 53.330 52.037 -0.031 0.000 0.635 72 A CB -0.580 18.400 19.000 -0.034 0.000 0.810 72 A HN 0.367 nan 8.150 nan 0.000 0.446 73 L N -1.199 119.998 121.223 -0.042 0.000 2.156 73 L HA -0.115 4.226 4.340 0.000 0.000 0.208 73 L C 2.766 179.614 176.870 -0.035 0.000 1.095 73 L CA 0.674 55.492 54.840 -0.037 0.000 0.770 73 L CB -0.381 41.653 42.059 -0.043 0.000 0.914 73 L HN 0.233 nan 8.230 nan 0.000 0.439 74 R N 0.399 120.876 120.500 -0.039 0.000 2.096 74 R HA -0.143 4.197 4.340 0.000 0.000 0.235 74 R C 1.996 178.279 176.300 -0.029 0.000 1.127 74 R CA 1.184 57.261 56.100 -0.037 0.000 0.968 74 R CB -0.451 29.823 30.300 -0.044 0.000 0.861 74 R HN 0.493 nan 8.270 nan 0.000 0.440 75 E N 0.404 120.590 120.200 -0.024 0.000 2.204 75 E HA -0.127 4.223 4.350 0.000 0.000 0.194 75 E C 0.950 177.541 176.600 -0.014 0.000 0.989 75 E CA 0.895 57.286 56.400 -0.016 0.000 0.824 75 E CB 0.086 29.780 29.700 -0.010 0.000 0.756 75 E HN 0.243 nan 8.360 nan 0.000 0.477 76 K N -0.590 119.799 120.400 -0.017 0.000 2.446 76 K HA 0.139 4.459 4.320 0.000 0.000 0.203 76 K C 0.518 177.104 176.600 -0.023 0.000 1.027 76 K CA 0.356 56.632 56.287 -0.018 0.000 1.166 76 K CB 1.048 33.537 32.500 -0.019 0.000 0.869 76 K HN 0.175 nan 8.250 nan 0.000 0.504 77 G N 1.333 110.120 108.800 -0.023 0.000 2.132 77 G HA2 -0.199 3.761 3.960 0.000 0.000 0.234 77 G HA3 -0.199 3.761 3.960 0.000 0.000 0.234 77 G C 0.011 174.895 174.900 -0.026 0.000 0.989 77 G CA -0.536 44.550 45.100 -0.023 0.000 0.676 77 G HN 0.183 nan 8.290 nan 0.000 0.522 78 I N 0.876 121.428 120.570 -0.030 0.000 2.416 78 I HA 0.285 4.455 4.170 0.000 0.000 0.288 78 I C 0.772 176.869 176.117 -0.034 0.000 1.051 78 I CA -0.008 61.273 61.300 -0.033 0.000 1.375 78 I CB 1.377 39.356 38.000 -0.035 0.000 1.407 78 I HN 0.009 nan 8.210 nan 0.000 0.516 79 E N 3.875 124.056 120.200 -0.033 0.000 2.526 79 E HA 0.232 4.582 4.350 0.000 0.000 0.208 79 E C 0.528 177.105 176.600 -0.039 0.000 0.997 79 E CA -0.196 56.184 56.400 -0.033 0.000 0.961 79 E CB 0.899 30.584 29.700 -0.026 0.000 1.030 79 E HN 0.683 nan 8.360 nan 0.000 0.483 80 A N 2.577 125.371 122.820 -0.044 0.000 2.406 80 A HA 0.348 4.668 4.320 0.000 0.000 0.243 80 A C -2.217 175.328 177.584 -0.064 0.000 1.082 80 A CA -0.912 51.093 52.037 -0.054 0.000 0.786 80 A CB -0.326 18.641 19.000 -0.055 0.000 1.029 80 A HN -0.136 nan 8.150 nan 0.000 0.495 81 P HA 0.320 nan 4.420 nan 0.000 0.268 81 P C -0.945 176.300 177.300 -0.093 0.000 1.204 81 P CA 0.518 63.566 63.100 -0.088 0.000 0.768 81 P CB 0.313 31.947 31.700 -0.109 0.000 0.842 82 I N 2.905 123.422 120.570 -0.088 0.000 2.509 82 I HA 0.380 4.550 4.170 0.000 0.000 0.293 82 I C -0.496 175.553 176.117 -0.115 0.000 1.020 82 I CA -1.093 60.150 61.300 -0.095 0.000 1.088 82 I CB 1.879 39.833 38.000 -0.077 0.000 1.267 82 I HN 0.135 nan 8.210 nan 0.000 0.430 83 L N 7.194 128.326 121.223 -0.153 0.000 2.307 83 L HA 0.545 4.885 4.340 0.000 0.000 0.284 83 L C -0.724 176.074 176.870 -0.119 0.000 1.023 83 L CA -0.433 54.291 54.840 -0.195 0.000 0.810 83 L CB 1.766 43.605 42.059 -0.366 0.000 1.231 83 L HN 0.333 nan 8.230 nan 0.000 0.423 84 V N 7.188 127.064 119.914 -0.065 0.000 2.368 84 V HA 0.141 4.261 4.120 0.000 0.000 0.266 84 V C 1.316 177.430 176.094 0.033 0.000 1.045 84 V CA -0.138 62.159 62.300 -0.005 0.000 0.899 84 V CB 1.027 32.866 31.823 0.027 0.000 1.006 84 V HN 0.833 nan 8.190 nan 0.000 0.470 85 L N 4.169 125.419 121.223 0.045 0.000 2.201 85 L HA 0.082 4.422 4.340 0.000 0.000 0.212 85 L C 1.629 178.594 176.870 0.159 0.000 1.105 85 L CA 1.337 56.246 54.840 0.116 0.000 0.775 85 L CB -0.309 41.794 42.059 0.074 0.000 0.913 85 L HN 0.769 nan 8.230 nan 0.000 0.440 86 G N -0.999 107.882 108.800 0.135 0.000 2.702 86 G HA2 0.613 4.573 3.960 0.000 0.000 0.254 86 G HA3 0.613 4.573 3.960 0.000 0.000 0.254 86 G C -0.679 174.343 174.900 0.203 0.000 1.380 86 G CA 0.010 45.195 45.100 0.141 0.000 1.042 86 G HN 0.173 nan 8.290 nan 0.000 0.557 87 A N -0.752 122.203 122.820 0.225 0.000 2.322 87 A HA 0.670 4.990 4.320 0.000 0.000 0.269 87 A C 0.579 178.281 177.584 0.196 0.000 1.094 87 A CA 0.475 52.667 52.037 0.258 0.000 0.807 87 A CB 0.413 19.611 19.000 0.330 0.000 1.047 87 A HN 1.712 nan 8.150 nan 0.000 0.487 88 S N 0.952 116.771 115.700 0.199 0.000 2.732 88 S HA 0.726 5.197 4.470 0.000 0.000 0.293 88 S C -0.611 174.265 174.600 0.460 0.000 1.159 88 S CA -1.037 57.335 58.200 0.286 0.000 0.847 88 S CB 1.090 64.452 63.200 0.271 0.000 1.169 88 S HN 0.716 nan 8.310 nan 0.000 0.501 89 R N 1.169 121.867 120.500 0.330 0.000 2.349 89 R HA 0.375 4.715 4.340 0.000 0.000 0.299 89 R C -1.720 174.632 176.300 0.087 0.000 1.027 89 R CA -2.193 54.029 56.100 0.203 0.000 0.958 89 R CB 0.647 30.998 30.300 0.085 0.000 1.047 89 R HN 0.516 nan 8.270 nan 0.000 0.468 90 P HA -0.244 nan 4.420 nan 0.000 0.216 90 P C 0.946 178.031 177.300 -0.359 0.000 1.150 90 P CA 1.474 64.062 63.100 -0.854 0.000 0.843 90 P CB 0.165 31.211 31.700 -1.090 0.000 0.787 91 A N 0.400 123.110 122.820 -0.183 0.000 1.978 91 A HA -0.179 4.141 4.320 0.000 0.000 0.220 91 A C 1.723 179.278 177.584 -0.047 0.000 1.170 91 A CA 1.912 53.899 52.037 -0.084 0.000 0.636 91 A CB -1.150 17.823 19.000 -0.045 0.000 0.810 91 A HN 0.104 nan 8.150 nan 0.000 0.448 92 D N -0.336 120.049 120.400 -0.024 0.000 2.328 92 D HA 0.288 4.928 4.640 0.000 0.000 0.226 92 D C 1.811 178.099 176.300 -0.020 0.000 1.066 92 D CA 0.750 54.752 54.000 0.002 0.000 0.861 92 D CB -0.053 40.778 40.800 0.051 0.000 0.912 92 D HN 0.427 nan 8.370 nan 0.000 0.521 93 A N 1.059 123.845 122.820 -0.058 0.000 1.978 93 A HA -0.141 4.179 4.320 0.000 0.000 0.220 93 A C 2.303 179.683 177.584 -0.339 0.000 1.170 93 A CA 1.890 53.858 52.037 -0.115 0.000 0.636 93 A CB -0.415 18.514 19.000 -0.118 0.000 0.810 93 A HN 0.267 nan 8.150 nan 0.000 0.448 94 A N -0.597 122.015 122.820 -0.347 0.000 1.902 94 A HA -0.003 4.317 4.320 0.000 0.000 0.217 94 A C 2.118 179.611 177.584 -0.151 0.000 1.181 94 A CA 1.733 53.569 52.037 -0.335 0.000 0.623 94 A CB -0.544 18.427 19.000 -0.049 0.000 0.818 94 A HN 0.752 nan 8.150 nan 0.000 0.443 95 L N -0.401 120.764 121.223 -0.098 0.000 2.109 95 L HA 0.093 4.433 4.340 0.000 0.000 0.207 95 L C 2.573 179.380 176.870 -0.105 0.000 1.086 95 L CA 2.006 56.800 54.840 -0.077 0.000 0.760 95 L CB -0.921 41.116 42.059 -0.037 0.000 0.910 95 L HN 0.317 nan 8.230 nan 0.000 0.437 96 A N -0.201 122.557 122.820 -0.102 0.000 1.902 96 A HA -0.098 4.222 4.320 0.000 0.000 0.217 96 A C 2.450 179.950 177.584 -0.139 0.000 1.181 96 A CA 1.844 53.820 52.037 -0.102 0.000 0.623 96 A CB -1.173 17.779 19.000 -0.080 0.000 0.818 96 A HN 0.564 nan 8.150 nan 0.000 0.443 97 A N -1.504 121.209 122.820 -0.178 0.000 1.969 97 A HA -0.166 4.154 4.320 0.000 0.000 0.218 97 A C 2.175 179.615 177.584 -0.240 0.000 1.169 97 A CA 1.568 53.523 52.037 -0.137 0.000 0.635 97 A CB -0.425 18.533 19.000 -0.071 0.000 0.810 97 A HN 0.565 nan 8.150 nan 0.000 0.445 98 Q N -0.910 118.679 119.800 -0.351 0.000 2.123 98 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 98 Q C 1.249 176.971 176.000 -0.463 0.000 0.966 98 Q CA 1.034 56.403 55.803 -0.723 0.000 0.845 98 Q CB -0.018 28.455 28.738 -0.441 0.000 0.907 98 Q HN 0.628 nan 8.270 nan 0.000 0.439 99 Q N 0.077 119.729 119.800 -0.247 0.000 2.320 99 Q HA 0.095 4.435 4.340 0.000 0.000 0.201 99 Q C -0.307 175.621 176.000 -0.120 0.000 0.910 99 Q CA -0.033 55.673 55.803 -0.161 0.000 0.946 99 Q CB 0.329 29.002 28.738 -0.108 0.000 1.062 99 Q HN 0.300 nan 8.270 nan 0.000 0.503 100 R N 0.361 120.791 120.500 -0.116 0.000 3.422 100 R HA -0.161 4.179 4.340 0.000 0.000 0.267 100 R C -0.596 175.688 176.300 -0.027 0.000 1.074 100 R CA 0.329 56.404 56.100 -0.041 0.000 0.718 100 R CB -2.206 28.076 30.300 -0.030 0.000 1.157 100 R HN 0.243 nan 8.270 nan 0.000 0.440 101 I N 1.010 121.551 120.570 -0.048 0.000 2.304 101 I HA 0.334 4.504 4.170 0.000 0.000 0.291 101 I C 1.081 177.169 176.117 -0.048 0.000 1.018 101 I CA -0.431 60.838 61.300 -0.052 0.000 1.260 101 I CB 1.422 39.385 38.000 -0.061 0.000 1.390 101 I HN 0.203 nan 8.210 nan 0.000 0.475 102 A N 7.864 130.665 122.820 -0.031 0.000 2.351 102 A HA 0.712 5.032 4.320 0.000 0.000 0.257 102 A C -0.394 177.159 177.584 -0.051 0.000 1.087 102 A CA -0.224 51.804 52.037 -0.014 0.000 0.798 102 A CB 0.493 19.544 19.000 0.084 0.000 1.033 102 A HN 0.710 nan 8.150 nan 0.000 0.488 103 L N 0.778 121.961 121.223 -0.067 0.000 2.342 103 L HA 0.429 4.769 4.340 0.000 0.000 0.271 103 L C 0.153 177.098 176.870 0.124 0.000 1.008 103 L CA -0.653 54.177 54.840 -0.016 0.000 0.818 103 L CB 2.208 44.227 42.059 -0.067 0.000 1.296 103 L HN 0.669 nan 8.230 nan 0.000 0.427 104 T N 1.723 116.345 114.554 0.113 0.000 2.869 104 T HA 0.392 4.742 4.350 0.000 0.000 0.295 104 T C -0.510 174.163 174.700 -0.046 0.000 0.987 104 T CA -0.143 62.079 62.100 0.203 0.000 1.109 104 T CB 1.733 70.788 68.868 0.311 0.000 0.932 104 T HN 0.284 nan 8.240 nan 0.000 0.518 105 V N 4.969 124.852 119.914 -0.052 0.000 2.789 105 V HA 0.733 4.853 4.120 0.000 0.000 0.311 105 V C -0.993 175.003 176.094 -0.162 0.000 1.073 105 V CA -0.747 61.300 62.300 -0.422 0.000 0.921 105 V CB 1.609 33.112 31.823 -0.533 0.000 1.009 105 V HN 0.944 nan 8.190 nan 0.000 0.426 106 F N 3.776 123.591 119.950 -0.224 0.000 3.087 106 F HA 0.553 5.080 4.527 0.000 0.000 0.371 106 F C 0.185 175.929 175.800 -0.094 0.000 1.144 106 F CA -0.757 57.157 58.000 -0.145 0.000 1.030 106 F CB 0.097 39.010 39.000 -0.146 0.000 1.366 106 F HN 0.408 nan 8.300 nan 0.000 0.522 107 R N 0.589 120.907 120.500 -0.302 0.000 2.651 107 R HA 0.511 4.851 4.340 0.000 0.000 0.278 107 R C 0.311 176.570 176.300 -0.068 0.000 1.010 107 R CA 0.003 56.044 56.100 -0.099 0.000 0.896 107 R CB 1.639 31.919 30.300 -0.034 0.000 1.211 107 R HN 0.075 nan 8.270 nan 0.000 0.456 108 S N 0.507 116.202 115.700 -0.009 0.000 2.387 108 S HA -0.196 4.274 4.470 0.000 0.000 0.226 108 S C 1.263 175.892 174.600 0.049 0.000 1.026 108 S CA 1.477 59.685 58.200 0.013 0.000 0.972 108 S CB -0.394 62.813 63.200 0.012 0.000 0.814 108 S HN 0.795 nan 8.310 nan 0.000 0.477 109 D N 0.143 120.574 120.400 0.053 0.000 2.263 109 D HA -0.174 4.466 4.640 0.000 0.000 0.208 109 D C 1.469 177.813 176.300 0.073 0.000 0.971 109 D CA 0.650 54.683 54.000 0.055 0.000 0.867 109 D CB -0.971 39.856 40.800 0.046 0.000 0.929 109 D HN 0.700 nan 8.370 nan 0.000 0.492 110 W N 0.802 122.036 121.300 -0.110 0.000 2.409 110 W HA 0.096 4.756 4.660 0.000 0.000 0.299 110 W C 1.902 178.359 176.519 -0.103 0.000 1.203 110 W CA 0.830 58.096 57.345 -0.131 0.000 1.298 110 W CB -0.108 29.203 29.460 -0.249 0.000 1.127 110 W HN -0.079 nan 8.180 nan 0.000 0.528 111 L N 0.398 121.781 121.223 0.266 0.000 2.217 111 L HA -0.113 4.228 4.340 0.000 0.000 0.211 111 L C 2.268 179.227 176.870 0.148 0.000 1.107 111 L CA 1.218 56.175 54.840 0.194 0.000 0.783 111 L CB -0.618 41.501 42.059 0.100 0.000 0.919 111 L HN 0.023 nan 8.230 nan 0.000 0.442 112 E N 0.013 120.263 120.200 0.083 0.000 2.047 112 E HA -0.266 4.085 4.350 0.000 0.000 0.191 112 E C 2.012 178.629 176.600 0.029 0.000 0.987 112 E CA 1.161 57.598 56.400 0.061 0.000 0.799 112 E CB 0.055 29.776 29.700 0.034 0.000 0.752 112 E HN 0.403 nan 8.360 nan 0.000 0.449 113 E N -0.168 120.007 120.200 -0.041 0.000 2.204 113 E HA -0.121 4.229 4.350 0.000 0.000 0.194 113 E C 1.721 178.246 176.600 -0.125 0.000 0.989 113 E CA 0.740 57.079 56.400 -0.102 0.000 0.824 113 E CB 0.084 29.678 29.700 -0.177 0.000 0.756 113 E HN 0.212 nan 8.360 nan 0.000 0.477 114 A N -0.151 122.581 122.820 -0.146 0.000 2.030 114 A HA 0.016 4.337 4.320 0.000 0.000 0.215 114 A C 2.169 179.916 177.584 0.270 0.000 1.164 114 A CA 0.633 52.629 52.037 -0.070 0.000 0.697 114 A CB 0.032 18.858 19.000 -0.291 0.000 0.827 114 A HN 0.148 nan 8.150 nan 0.000 0.457 115 S N 0.401 116.284 115.700 0.305 0.000 2.399 115 S HA -0.067 4.403 4.470 0.000 0.000 0.231 115 S C 2.157 176.885 174.600 0.214 0.000 1.022 115 S CA 1.140 59.502 58.200 0.271 0.000 0.983 115 S CB -0.294 63.042 63.200 0.227 0.000 0.803 115 S HN 0.764 nan 8.310 nan 0.000 0.480 116 A N 0.597 123.496 122.820 0.131 0.000 2.066 116 A HA 0.188 4.508 4.320 0.000 0.000 0.218 116 A C 1.810 179.445 177.584 0.085 0.000 1.157 116 A CA 0.818 52.902 52.037 0.078 0.000 0.670 116 A CB -0.292 18.730 19.000 0.038 0.000 0.804 116 A HN 0.481 nan 8.150 nan 0.000 0.453 117 L N -2.633 118.663 121.223 0.121 0.000 2.664 117 L HA 0.296 4.636 4.340 0.000 0.000 0.233 117 L C 0.037 177.055 176.870 0.247 0.000 1.113 117 L CA -0.072 54.843 54.840 0.126 0.000 0.896 117 L CB 0.363 42.459 42.059 0.061 0.000 1.163 117 L HN 0.410 nan 8.230 nan 0.000 0.497 118 Y N -0.611 119.764 120.300 0.125 0.000 2.492 118 Y HA 0.518 5.069 4.550 0.000 0.000 0.346 118 Y C -0.551 175.492 175.900 0.238 0.000 0.997 118 Y CA -1.390 56.809 58.100 0.166 0.000 1.025 118 Y CB 2.202 40.791 38.460 0.216 0.000 1.263 118 Y HN -0.256 nan 8.280 nan 0.000 0.454 119 S N 4.019 119.450 115.700 -0.448 0.000 2.787 119 S HA 0.502 4.972 4.470 0.000 0.000 0.140 119 S C -0.162 174.086 174.600 -0.587 0.000 1.240 119 S CA -0.292 57.706 58.200 -0.337 0.000 1.163 119 S CB -0.075 63.038 63.200 -0.146 0.000 1.652 119 S HN 1.472 nan 8.310 nan 0.000 0.443 120 G N 3.744 111.803 108.800 -1.236 0.000 2.692 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 120 G C -1.749 172.778 174.900 -0.622 0.000 1.340 120 G CA 0.077 44.407 45.100 -1.284 0.000 0.896 120 G HN 0.393 nan 8.290 nan 0.000 0.570 121 P HA 0.242 nan 4.420 nan 0.000 0.252 121 P C 0.408 177.396 177.300 -0.520 0.000 1.218 121 P CA 0.228 62.905 63.100 -0.706 0.000 0.807 121 P CB 0.219 31.558 31.700 -0.602 0.000 1.072 122 F N 3.871 123.803 119.950 -0.030 0.000 2.471 122 F HA 0.261 4.788 4.527 0.000 0.000 0.353 122 F C -1.419 174.481 175.800 0.167 0.000 1.113 122 F CA -2.710 55.346 58.000 0.093 0.000 1.262 122 F CB -0.612 38.464 39.000 0.127 0.000 1.146 122 F HN -0.076 nan 8.300 nan 0.000 0.578 123 P HA 0.222 nan 4.420 nan 0.000 0.275 123 P C -0.666 176.599 177.300 -0.059 0.000 1.227 123 P CA 0.072 63.262 63.100 0.150 0.000 0.781 123 P CB 1.141 32.842 31.700 0.002 0.000 0.906 124 I N 3.069 123.576 120.570 -0.104 0.000 2.378 124 I HA 0.303 4.473 4.170 0.000 0.000 0.291 124 I C 0.349 176.097 176.117 -0.615 0.000 0.992 124 I CA -0.856 60.208 61.300 -0.393 0.000 1.154 124 I CB 0.844 38.525 38.000 -0.533 0.000 1.315 124 I HN 0.357 nan 8.210 nan 0.000 0.448 125 H N 5.576 124.449 119.070 -0.328 0.000 2.489 125 H HA 0.495 5.051 4.556 0.000 0.000 0.322 125 H C -1.116 173.979 175.328 -0.388 0.000 1.091 125 H CA -0.117 55.810 56.048 -0.201 0.000 1.291 125 H CB 1.037 30.775 29.762 -0.040 0.000 1.436 125 H HN 0.333 nan 8.280 nan 0.000 0.480 126 F N 1.516 121.549 119.950 0.139 0.000 2.508 126 F HA 0.286 4.813 4.527 0.000 0.000 0.325 126 F C 0.286 176.139 175.800 0.088 0.000 1.090 126 F CA -0.609 57.439 58.000 0.079 0.000 0.945 126 F CB 1.382 40.358 39.000 -0.040 0.000 1.156 126 F HN 0.534 nan 8.300 nan 0.000 0.463 127 H N 3.805 123.049 119.070 0.290 0.000 2.638 127 H HA 0.256 4.812 4.556 0.000 0.000 0.317 127 H C -0.944 174.556 175.328 0.286 0.000 1.006 127 H CA -0.925 55.296 56.048 0.289 0.000 1.222 127 H CB 2.066 32.002 29.762 0.290 0.000 1.419 127 H HN 0.392 nan 8.280 nan 0.000 0.489 128 L N 4.167 125.537 121.223 0.244 0.000 2.410 128 L HA 0.097 4.437 4.340 0.000 0.000 0.273 128 L C 0.212 177.124 176.870 0.070 0.000 1.144 128 L CA -0.059 54.854 54.840 0.122 0.000 0.863 128 L CB 0.332 42.424 42.059 0.056 0.000 1.140 128 L HN 0.409 nan 8.230 nan 0.000 0.463 129 K N 5.550 125.914 120.400 -0.060 0.000 2.201 129 K HA 0.521 4.841 4.320 0.000 0.000 0.278 129 K C -0.958 175.512 176.600 -0.216 0.000 1.027 129 K CA 0.069 56.124 56.287 -0.387 0.000 0.909 129 K CB 0.689 32.945 32.500 -0.406 0.000 1.062 129 K HN 0.730 nan 8.250 nan 0.000 0.465 130 M N 3.192 122.631 119.600 -0.268 0.000 2.243 130 M HA 0.197 4.678 4.480 0.000 0.000 0.324 130 M C -0.995 175.186 176.300 -0.199 0.000 1.031 130 M CA -0.863 54.350 55.300 -0.145 0.000 0.949 130 M CB 1.797 34.364 32.600 -0.056 0.000 1.615 130 M HN 0.571 nan 8.290 nan 0.000 0.430 131 D N 2.123 122.449 120.400 -0.124 0.000 2.365 131 D HA 0.159 4.799 4.640 0.000 0.000 0.237 131 D C 0.697 176.952 176.300 -0.075 0.000 1.190 131 D CA 0.115 54.050 54.000 -0.107 0.000 0.867 131 D CB 1.034 41.796 40.800 -0.063 0.000 1.050 131 D HN 0.706 nan 8.370 nan 0.000 0.491 132 T N 0.193 114.674 114.554 -0.123 0.000 3.054 132 T HA 0.408 4.758 4.350 0.000 0.000 0.255 132 T C 1.173 175.815 174.700 -0.096 0.000 1.035 132 T CA 0.168 62.174 62.100 -0.157 0.000 0.941 132 T CB 0.604 69.324 68.868 -0.247 0.000 1.026 132 T HN 0.428 nan 8.240 nan 0.000 0.533 133 G N 0.962 109.797 108.800 0.057 0.000 3.288 133 G HA2 -0.079 3.882 3.960 0.000 0.000 0.219 133 G HA3 -0.079 3.882 3.960 0.000 0.000 0.219 133 G C 0.503 175.592 174.900 0.314 0.000 0.944 133 G CA 0.188 45.453 45.100 0.274 0.000 0.854 133 G HN 0.312 nan 8.290 nan 0.000 0.632 134 M N 1.234 120.924 119.600 0.150 0.000 2.388 134 M HA 0.436 4.916 4.480 0.000 0.000 0.265 134 M C 1.934 178.272 176.300 0.064 0.000 1.088 134 M CA 2.166 57.538 55.300 0.121 0.000 1.134 134 M CB -0.022 32.624 32.600 0.078 0.000 1.384 134 M HN 1.314 nan 8.290 nan 0.000 0.447 135 G N 0.631 109.452 108.800 0.035 0.000 2.148 135 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 135 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 135 G C 0.929 175.802 174.900 -0.044 0.000 0.981 135 G CA 0.845 45.949 45.100 0.007 0.000 0.670 135 G HN 0.549 nan 8.290 nan 0.000 0.528 136 R N -0.876 119.576 120.500 -0.081 0.000 1.950 136 R HA 0.647 4.987 4.340 0.000 0.000 0.200 136 R C 0.798 176.951 176.300 -0.245 0.000 1.476 136 R CA 0.395 56.415 56.100 -0.133 0.000 1.145 136 R CB 0.061 30.294 30.300 -0.111 0.000 0.942 136 R HN 0.335 nan 8.270 nan 0.000 0.484 137 L N -0.310 120.702 121.223 -0.352 0.000 2.323 137 L HA 0.648 4.988 4.340 0.000 0.000 0.265 137 L C -0.451 176.140 176.870 -0.465 0.000 1.012 137 L CA -0.585 53.876 54.840 -0.631 0.000 0.820 137 L CB 2.237 43.728 42.059 -0.946 0.000 1.334 137 L HN 0.736 nan 8.230 nan 0.000 0.427 138 G N 0.254 108.819 108.800 -0.392 0.000 2.375 138 G HA2 0.175 4.135 3.960 0.000 0.000 0.663 138 G HA3 0.175 4.135 3.960 0.000 0.000 0.663 138 G C -1.112 173.788 174.900 -0.002 0.000 1.391 138 G CA -0.560 44.457 45.100 -0.139 0.000 0.949 138 G HN 0.641 nan 8.290 nan 0.000 0.646 139 V N -1.151 118.790 119.914 0.045 0.000 2.811 139 V HA 0.713 4.834 4.120 0.000 0.000 0.302 139 V C 1.091 177.237 176.094 0.086 0.000 1.063 139 V CA 0.400 62.749 62.300 0.081 0.000 1.088 139 V CB 1.644 33.526 31.823 0.099 0.000 0.982 139 V HN 0.921 nan 8.190 nan 0.000 0.485 140 K N 0.317 120.787 120.400 0.115 0.000 2.438 140 K HA 0.295 4.616 4.320 0.000 0.000 0.206 140 K C -0.391 176.345 176.600 0.227 0.000 1.081 140 K CA -0.178 56.201 56.287 0.154 0.000 1.053 140 K CB 0.498 33.059 32.500 0.100 0.000 0.908 140 K HN 0.947 nan 8.250 nan 0.000 0.556 141 D N 0.003 120.499 120.400 0.160 0.000 2.601 141 D HA 0.022 4.662 4.640 0.000 0.000 0.230 141 D C -0.051 176.054 176.300 -0.326 0.000 1.106 141 D CA -0.342 53.620 54.000 -0.064 0.000 0.873 141 D CB 2.123 42.864 40.800 -0.099 0.000 1.515 141 D HN -0.014 nan 8.370 nan 0.000 0.468 142 E N 0.730 120.390 120.200 -0.899 0.000 2.152 142 E HA -0.147 4.203 4.350 0.000 0.000 0.192 142 E C 1.605 177.961 176.600 -0.406 0.000 0.983 142 E CA 0.931 56.741 56.400 -0.984 0.000 0.818 142 E CB 0.323 29.174 29.700 -1.415 0.000 0.758 142 E HN 0.552 nan 8.360 nan 0.000 0.467 143 E N 0.416 120.446 120.200 -0.284 0.000 2.072 143 E HA -0.250 4.100 4.350 0.000 0.000 0.191 143 E C 1.992 178.534 176.600 -0.097 0.000 0.985 143 E CA 1.331 57.636 56.400 -0.159 0.000 0.801 143 E CB -0.220 29.411 29.700 -0.114 0.000 0.750 143 E HN 0.082 nan 8.360 nan 0.000 0.452 144 E N 0.983 121.138 120.200 -0.075 0.000 2.106 144 E HA -0.113 4.238 4.350 0.000 0.000 0.192 144 E C 1.953 178.549 176.600 -0.006 0.000 0.984 144 E CA 1.959 58.344 56.400 -0.026 0.000 0.806 144 E CB -0.343 29.356 29.700 -0.001 0.000 0.750 144 E HN 0.303 nan 8.360 nan 0.000 0.458 145 T N 0.601 115.162 114.554 0.011 0.000 2.759 145 T HA -0.121 4.229 4.350 0.000 0.000 0.269 145 T C 1.605 176.320 174.700 0.024 0.000 1.042 145 T CA 1.464 63.599 62.100 0.058 0.000 1.140 145 T CB -0.127 68.846 68.868 0.176 0.000 0.864 145 T HN 0.165 nan 8.240 nan 0.000 0.455 146 K N 0.361 120.754 120.400 -0.011 0.000 2.228 146 K HA 0.107 4.427 4.320 0.000 0.000 0.202 146 K C 2.552 179.148 176.600 -0.007 0.000 1.051 146 K CA 0.401 56.681 56.287 -0.011 0.000 0.960 146 K CB -0.020 32.455 32.500 -0.041 0.000 0.743 146 K HN 0.175 nan 8.250 nan 0.000 0.458 147 R N 0.897 121.390 120.500 -0.012 0.000 2.062 147 R HA 0.009 4.349 4.340 0.000 0.000 0.229 147 R C 2.214 178.517 176.300 0.004 0.000 1.128 147 R CA 0.957 57.055 56.100 -0.004 0.000 0.960 147 R CB -0.098 30.197 30.300 -0.008 0.000 0.855 147 R HN 0.084 nan 8.270 nan 0.000 0.432 148 I N 0.097 120.664 120.570 -0.005 0.000 2.226 148 I HA -0.259 3.912 4.170 0.000 0.000 0.245 148 I C 2.047 178.159 176.117 -0.009 0.000 1.100 148 I CA 0.982 62.268 61.300 -0.023 0.000 1.374 148 I CB 0.009 37.980 38.000 -0.047 0.000 1.057 148 I HN 0.026 nan 8.210 nan 0.000 0.413 149 V N 0.672 120.590 119.914 0.008 0.000 2.515 149 V HA -0.236 3.884 4.120 0.000 0.000 0.250 149 V C 2.576 178.695 176.094 0.042 0.000 1.058 149 V CA 1.787 64.102 62.300 0.025 0.000 1.064 149 V CB -0.875 30.964 31.823 0.026 0.000 0.675 149 V HN 0.476 nan 8.190 nan 0.000 0.461 150 A N -0.174 122.666 122.820 0.033 0.000 1.873 150 A HA -0.109 4.211 4.320 0.000 0.000 0.215 150 A C 2.176 179.797 177.584 0.061 0.000 1.186 150 A CA 1.509 53.569 52.037 0.039 0.000 0.616 150 A CB -0.555 18.459 19.000 0.023 0.000 0.823 150 A HN 0.462 nan 8.150 nan 0.000 0.442 151 L N -0.365 120.899 121.223 0.068 0.000 2.127 151 L HA -0.184 4.156 4.340 0.000 0.000 0.211 151 L C 2.355 179.344 176.870 0.198 0.000 1.089 151 L CA 1.042 55.949 54.840 0.111 0.000 0.757 151 L CB -0.344 41.776 42.059 0.101 0.000 0.899 151 L HN 0.412 nan 8.230 nan 0.000 0.434 152 I N -0.972 119.704 120.570 0.177 0.000 2.406 152 I HA -0.211 3.959 4.170 0.000 0.000 0.249 152 I C 2.439 178.697 176.117 0.235 0.000 1.122 152 I CA 0.772 62.236 61.300 0.273 0.000 1.431 152 I CB -0.036 38.046 38.000 0.137 0.000 1.087 152 I HN 0.196 nan 8.210 nan 0.000 0.424 153 E N 1.064 121.348 120.200 0.139 0.000 2.107 153 E HA -0.145 4.205 4.350 0.000 0.000 0.191 153 E C 2.259 178.906 176.600 0.078 0.000 0.982 153 E CA 1.113 57.574 56.400 0.102 0.000 0.809 153 E CB 0.020 29.760 29.700 0.066 0.000 0.756 153 E HN 0.176 nan 8.360 nan 0.000 0.459 154 R N -0.611 119.932 120.500 0.071 0.000 2.092 154 R HA -0.056 4.284 4.340 0.000 0.000 0.231 154 R C 0.723 177.016 176.300 -0.012 0.000 1.119 154 R CA 0.579 56.693 56.100 0.024 0.000 0.970 154 R CB -0.225 30.085 30.300 0.016 0.000 0.864 154 R HN 0.251 nan 8.270 nan 0.000 0.440 155 H N 1.566 120.569 119.070 -0.113 0.000 2.722 155 H HA 0.055 4.611 4.556 0.000 0.000 0.328 155 H C -1.675 173.528 175.328 -0.208 0.000 1.067 155 H CA -1.799 54.086 56.048 -0.273 0.000 1.447 155 H CB 1.734 31.079 29.762 -0.695 0.000 1.469 155 H HN 0.008 nan 8.280 nan 0.000 0.544 156 P HA -0.070 nan 4.420 nan 0.000 0.231 156 P C 0.608 177.778 177.300 -0.216 0.000 1.168 156 P CA 0.996 63.942 63.100 -0.257 0.000 0.779 156 P CB 0.600 32.021 31.700 -0.465 0.000 0.844 157 H N -1.847 117.391 119.070 0.279 0.000 2.586 157 H HA 0.231 4.787 4.556 0.000 0.000 0.273 157 H C 0.257 175.857 175.328 0.452 0.000 0.997 157 H CA -0.222 56.005 56.048 0.298 0.000 1.177 157 H CB -0.026 29.899 29.762 0.272 0.000 1.471 157 H HN 0.083 nan 8.280 nan 0.000 0.538 158 F N 1.405 121.527 119.950 0.287 0.000 2.408 158 F HA 0.346 4.873 4.527 0.000 0.000 0.344 158 F C 0.403 176.357 175.800 0.256 0.000 1.112 158 F CA -1.329 56.861 58.000 0.317 0.000 1.096 158 F CB 1.316 40.504 39.000 0.313 0.000 1.129 158 F HN -0.340 nan 8.300 nan 0.000 0.486 159 V N 5.090 125.252 119.914 0.413 0.000 2.588 159 V HA 0.310 4.430 4.120 0.000 0.000 0.304 159 V C -0.722 175.561 176.094 0.315 0.000 1.042 159 V CA -0.894 61.575 62.300 0.283 0.000 0.877 159 V CB 2.359 34.291 31.823 0.183 0.000 0.996 159 V HN 0.476 nan 8.190 nan 0.000 0.425 160 L N 3.776 125.141 121.223 0.237 0.000 2.302 160 L HA 0.400 4.740 4.340 0.000 0.000 0.285 160 L C 1.165 178.085 176.870 0.082 0.000 1.090 160 L CA 0.719 55.660 54.840 0.168 0.000 0.866 160 L CB 0.461 42.590 42.059 0.116 0.000 1.244 160 L HN 0.840 nan 8.230 nan 0.000 0.435 161 E N 2.634 122.842 120.200 0.014 0.000 2.299 161 E HA 0.180 4.530 4.350 0.000 0.000 0.193 161 E C 0.508 176.923 176.600 -0.308 0.000 0.998 161 E CA 0.553 56.888 56.400 -0.108 0.000 0.851 161 E CB 0.404 30.042 29.700 -0.103 0.000 0.795 161 E HN 0.802 nan 8.360 nan 0.000 0.492 162 G N 0.209 108.705 108.800 -0.507 0.000 2.687 162 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 162 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 162 G C -2.053 172.832 174.900 -0.026 0.000 1.420 162 G CA -0.685 44.203 45.100 -0.354 0.000 0.796 162 G HN 0.087 nan 8.290 nan 0.000 0.485 163 L N 0.283 121.585 121.223 0.131 0.000 2.588 163 L HA 0.782 5.122 4.340 0.000 0.000 0.263 163 L C -1.720 175.197 176.870 0.078 0.000 0.935 163 L CA -0.775 54.143 54.840 0.129 0.000 0.891 163 L CB 1.642 43.727 42.059 0.044 0.000 1.318 163 L HN 1.049 nan 8.230 nan 0.000 0.409 164 Y N 1.319 121.493 120.300 -0.210 0.000 2.670 164 Y HA 0.906 5.457 4.550 0.000 0.000 0.334 164 Y C -0.918 174.725 175.900 -0.429 0.000 1.185 164 Y CA -0.745 57.068 58.100 -0.478 0.000 1.053 164 Y CB 1.365 39.330 38.460 -0.825 0.000 1.298 164 Y HN 0.653 nan 8.280 nan 0.000 0.459 165 T N -0.303 113.851 114.554 -0.667 0.000 2.804 165 T HA 0.567 4.917 4.350 0.000 0.000 0.290 165 T C -2.348 172.031 174.700 -0.535 0.000 1.099 165 T CA -0.461 61.206 62.100 -0.723 0.000 1.011 165 T CB 1.337 69.602 68.868 -1.004 0.000 1.291 165 T HN 0.958 nan 8.240 nan 0.000 0.523 166 H N -0.179 118.508 119.070 -0.639 0.000 2.954 166 H HA 0.581 5.137 4.556 0.000 0.000 0.361 166 H C -1.529 173.513 175.328 -0.478 0.000 1.122 166 H CA -0.737 55.014 56.048 -0.494 0.000 1.217 166 H CB 0.606 30.260 29.762 -0.180 0.000 1.776 166 H HN 0.379 nan 8.280 nan 0.000 0.533 167 F N 2.699 122.440 119.950 -0.350 0.000 2.410 167 F HA 0.400 4.928 4.527 0.000 0.000 0.348 167 F C 1.411 177.122 175.800 -0.147 0.000 1.106 167 F CA 0.066 57.949 58.000 -0.194 0.000 1.163 167 F CB 1.213 40.182 39.000 -0.053 0.000 1.129 167 F HN 0.746 nan 8.300 nan 0.000 0.516 168 A N 1.579 124.558 122.820 0.265 0.000 2.021 168 A HA 0.017 4.337 4.320 0.000 0.000 0.216 168 A C 1.469 179.172 177.584 0.199 0.000 1.163 168 A CA 1.442 53.602 52.037 0.204 0.000 0.676 168 A CB -0.608 18.524 19.000 0.221 0.000 0.818 168 A HN 0.770 nan 8.150 nan 0.000 0.453 169 T N -4.979 109.757 114.554 0.303 0.000 3.393 169 T HA 0.541 4.891 4.350 0.000 0.000 0.298 169 T C 1.092 175.949 174.700 0.261 0.000 1.004 169 T CA 0.615 62.859 62.100 0.241 0.000 0.956 169 T CB 0.222 69.235 68.868 0.242 0.000 1.182 169 T HN 0.403 nan 8.240 nan 0.000 0.497 170 A N 2.567 125.574 122.820 0.312 0.000 2.125 170 A HA -0.046 4.274 4.320 0.000 0.000 0.219 170 A C 1.970 179.605 177.584 0.085 0.000 1.156 170 A CA 1.437 53.636 52.037 0.270 0.000 0.671 170 A CB -0.435 18.784 19.000 0.364 0.000 0.794 170 A HN 0.750 nan 8.150 nan 0.000 0.459 171 D N -0.648 119.813 120.400 0.102 0.000 2.340 171 D HA 0.090 4.730 4.640 0.000 0.000 0.217 171 D C -0.084 176.236 176.300 0.033 0.000 1.081 171 D CA -0.036 53.997 54.000 0.055 0.000 0.842 171 D CB -0.103 40.753 40.800 0.094 0.000 0.934 171 D HN 0.389 nan 8.370 nan 0.000 0.511 172 E N 0.340 120.567 120.200 0.044 0.000 2.197 172 E HA 0.156 4.506 4.350 0.000 0.000 0.281 172 E C 1.594 178.202 176.600 0.012 0.000 0.995 172 E CA -0.485 55.935 56.400 0.033 0.000 0.808 172 E CB 2.316 32.050 29.700 0.056 0.000 1.093 172 E HN -0.070 nan 8.360 nan 0.000 0.394 173 V N 1.520 121.435 119.914 0.002 0.000 2.380 173 V HA -0.204 3.916 4.120 0.000 0.000 0.251 173 V C 0.926 177.025 176.094 0.008 0.000 1.063 173 V CA 1.245 63.540 62.300 -0.007 0.000 1.055 173 V CB -0.473 31.346 31.823 -0.008 0.000 0.657 173 V HN 0.604 nan 8.190 nan 0.000 0.455 174 N N 2.069 120.783 118.700 0.023 0.000 2.411 174 N HA 0.068 4.808 4.740 0.000 0.000 0.259 174 N C 0.803 176.351 175.510 0.063 0.000 1.103 174 N CA 0.791 53.864 53.050 0.038 0.000 0.954 174 N CB 1.457 39.968 38.487 0.040 0.000 1.085 174 N HN 0.663 nan 8.380 nan 0.000 0.485 175 T N -0.187 114.400 114.554 0.054 0.000 3.244 175 T HA 0.130 4.480 4.350 0.000 0.000 0.254 175 T C 0.587 175.371 174.700 0.140 0.000 1.024 175 T CA -0.305 61.837 62.100 0.070 0.000 0.920 175 T CB 0.184 69.020 68.868 -0.052 0.000 1.042 175 T HN 0.287 nan 8.240 nan 0.000 0.572 176 D N 0.935 121.423 120.400 0.146 0.000 2.097 176 D HA -0.053 4.587 4.640 0.000 0.000 0.197 176 D C 1.319 177.761 176.300 0.236 0.000 0.984 176 D CA 1.079 55.172 54.000 0.156 0.000 0.826 176 D CB -0.247 40.631 40.800 0.130 0.000 0.973 176 D HN 0.467 nan 8.370 nan 0.000 0.460 177 Y N 0.080 120.472 120.300 0.154 0.000 2.373 177 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 177 Y C 2.043 178.089 175.900 0.243 0.000 1.129 177 Y CA 0.554 58.778 58.100 0.207 0.000 1.226 177 Y CB -0.320 38.242 38.460 0.168 0.000 1.000 177 Y HN -0.131 nan 8.280 nan 0.000 0.549 178 F N -0.204 119.815 119.950 0.116 0.000 2.095 178 F HA -0.264 4.263 4.527 0.000 0.000 0.298 178 F C 2.483 178.224 175.800 -0.098 0.000 1.104 178 F CA 2.113 60.075 58.000 -0.064 0.000 1.232 178 F CB -0.593 38.314 39.000 -0.155 0.000 0.987 178 F HN -0.115 nan 8.300 nan 0.000 0.475 179 S N -0.858 114.934 115.700 0.152 0.000 2.383 179 S HA -0.222 4.248 4.470 0.000 0.000 0.227 179 S C 1.710 176.334 174.600 0.039 0.000 1.026 179 S CA 1.192 59.435 58.200 0.072 0.000 0.981 179 S CB -0.751 62.494 63.200 0.075 0.000 0.818 179 S HN 0.642 nan 8.310 nan 0.000 0.472 180 Y N 2.268 122.515 120.300 -0.089 0.000 2.114 180 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 180 Y C 2.313 178.120 175.900 -0.154 0.000 1.143 180 Y CA 1.735 59.750 58.100 -0.142 0.000 1.135 180 Y CB -0.731 37.571 38.460 -0.263 0.000 0.980 180 Y HN 0.234 nan 8.280 nan 0.000 0.499 181 Q N -1.461 118.046 119.800 -0.487 0.000 2.124 181 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 181 Q C 2.102 178.007 176.000 -0.158 0.000 0.977 181 Q CA 1.886 57.428 55.803 -0.435 0.000 0.850 181 Q CB -0.470 28.173 28.738 -0.158 0.000 0.901 181 Q HN 0.697 nan 8.270 nan 0.000 0.429 182 Y N 0.842 121.019 120.300 -0.205 0.000 2.263 182 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 182 Y C 2.275 178.183 175.900 0.013 0.000 1.130 182 Y CA 1.639 59.718 58.100 -0.035 0.000 1.179 182 Y CB -0.045 38.326 38.460 -0.148 0.000 0.998 182 Y HN -0.022 nan 8.280 nan 0.000 0.532 183 T N 0.593 115.198 114.554 0.085 0.000 2.821 183 T HA -0.114 4.236 4.350 0.000 0.000 0.267 183 T C 1.986 176.618 174.700 -0.114 0.000 1.046 183 T CA 1.098 63.205 62.100 0.011 0.000 1.139 183 T CB -0.152 68.731 68.868 0.024 0.000 0.871 183 T HN 0.238 nan 8.240 nan 0.000 0.454 184 R N -0.140 120.215 120.500 -0.243 0.000 2.092 184 R HA 0.004 4.345 4.340 0.000 0.000 0.231 184 R C 2.198 178.363 176.300 -0.225 0.000 1.119 184 R CA 0.890 56.819 56.100 -0.286 0.000 0.970 184 R CB -0.549 29.436 30.300 -0.525 0.000 0.864 184 R HN 0.373 nan 8.270 nan 0.000 0.440 185 F N 1.711 121.439 119.950 -0.371 0.000 2.102 185 F HA -0.174 4.353 4.527 0.000 0.000 0.298 185 F C 2.000 177.557 175.800 -0.405 0.000 1.105 185 F CA 1.322 59.078 58.000 -0.406 0.000 1.239 185 F CB -0.495 38.264 39.000 -0.401 0.000 0.991 185 F HN -0.077 nan 8.300 nan 0.000 0.474 186 L N -0.657 120.347 121.223 -0.366 0.000 2.042 186 L HA -0.297 4.043 4.340 0.000 0.000 0.210 186 L C 2.757 179.428 176.870 -0.332 0.000 1.076 186 L CA 1.967 56.586 54.840 -0.368 0.000 0.749 186 L CB -1.140 40.807 42.059 -0.185 0.000 0.893 186 L HN 0.328 nan 8.230 nan 0.000 0.432 187 H N 0.082 118.927 119.070 -0.376 0.000 2.326 187 H HA -0.159 4.398 4.556 0.000 0.000 0.301 187 H C 2.381 177.242 175.328 -0.779 0.000 1.081 187 H CA 1.628 57.425 56.048 -0.417 0.000 1.334 187 H CB 0.127 29.706 29.762 -0.306 0.000 1.385 187 H HN 0.256 nan 8.280 nan 0.000 0.504 188 M N 0.525 119.486 119.600 -1.065 0.000 2.202 188 M HA -0.165 4.315 4.480 0.000 0.000 0.262 188 M C 2.430 178.141 176.300 -0.982 0.000 1.063 188 M CA 1.064 55.458 55.300 -1.509 0.000 1.097 188 M CB -0.012 32.028 32.600 -0.934 0.000 1.382 188 M HN 0.294 nan 8.290 nan 0.000 0.413 189 L N -0.622 120.134 121.223 -0.777 0.000 2.275 189 L HA -0.161 4.179 4.340 0.000 0.000 0.215 189 L C 2.153 178.794 176.870 -0.381 0.000 1.119 189 L CA 0.716 55.197 54.840 -0.599 0.000 0.790 189 L CB -0.569 41.066 42.059 -0.707 0.000 0.919 189 L HN 0.231 nan 8.230 nan 0.000 0.443 190 E N -0.374 119.593 120.200 -0.388 0.000 2.427 190 E HA -0.160 4.190 4.350 0.000 0.000 0.196 190 E C 1.504 178.089 176.600 -0.024 0.000 1.028 190 E CA 0.566 56.857 56.400 -0.181 0.000 0.864 190 E CB -0.041 29.573 29.700 -0.144 0.000 0.813 190 E HN 0.331 nan 8.360 nan 0.000 0.514 191 W N 0.454 121.629 121.300 -0.208 0.000 3.077 191 W HA 0.187 4.847 4.660 0.000 0.000 0.245 191 W C -0.190 176.261 176.519 -0.113 0.000 1.316 191 W CA -0.015 57.232 57.345 -0.164 0.000 1.537 191 W CB -0.648 28.699 29.460 -0.188 0.000 1.131 191 W HN -0.009 nan 8.180 nan 0.000 0.695 192 L N 2.421 123.684 121.223 0.067 0.000 2.329 192 L HA 0.238 4.578 4.340 0.000 0.000 0.279 192 L C -0.410 176.468 176.870 0.013 0.000 1.014 192 L CA -1.792 53.064 54.840 0.026 0.000 0.814 192 L CB 1.853 43.898 42.059 -0.023 0.000 1.257 192 L HN -0.370 nan 8.230 nan 0.000 0.424 193 P HA -0.100 nan 4.420 nan 0.000 0.215 193 P C 0.140 177.445 177.300 0.008 0.000 1.153 193 P CA 0.951 64.060 63.100 0.014 0.000 0.853 193 P CB 0.256 31.966 31.700 0.017 0.000 0.788 194 S N -1.930 113.774 115.700 0.005 0.000 2.541 194 S HA 0.460 4.931 4.470 0.000 0.000 0.271 194 S C -0.331 174.264 174.600 -0.009 0.000 1.133 194 S CA -1.137 57.064 58.200 0.002 0.000 0.876 194 S CB 2.062 65.270 63.200 0.014 0.000 1.105 194 S HN -0.182 nan 8.310 nan 0.000 0.470 195 R N 2.471 122.962 120.500 -0.016 0.000 2.458 195 R HA 0.291 4.631 4.340 0.000 0.000 0.303 195 R C -1.935 174.364 176.300 -0.001 0.000 1.013 195 R CA -0.968 55.117 56.100 -0.026 0.000 1.026 195 R CB -0.181 30.110 30.300 -0.015 0.000 0.948 195 R HN 0.622 nan 8.270 nan 0.000 0.417 196 P HA 0.185 nan 4.420 nan 0.000 0.277 196 P C -1.983 175.337 177.300 0.033 0.000 1.271 196 P CA -1.144 61.966 63.100 0.018 0.000 0.795 196 P CB 0.373 32.076 31.700 0.006 0.000 1.101 197 P HA -0.015 nan 4.420 nan 0.000 0.217 197 P C 0.355 177.717 177.300 0.105 0.000 1.150 197 P CA 1.344 64.486 63.100 0.070 0.000 0.832 197 P CB 0.265 32.005 31.700 0.066 0.000 0.787 198 L N 0.306 121.595 121.223 0.110 0.000 2.294 198 L HA 0.372 4.713 4.340 0.000 0.000 0.283 198 L C -0.409 176.616 176.870 0.257 0.000 1.015 198 L CA -0.845 54.119 54.840 0.207 0.000 0.831 198 L CB 2.300 44.511 42.059 0.253 0.000 1.217 198 L HN -0.340 nan 8.230 nan 0.000 0.420 199 V N 2.904 122.966 119.914 0.246 0.000 2.448 199 V HA 0.492 4.612 4.120 0.000 0.000 0.295 199 V C -0.628 175.649 176.094 0.306 0.000 1.025 199 V CA -0.543 61.856 62.300 0.165 0.000 0.859 199 V CB 1.527 33.319 31.823 -0.052 0.000 0.988 199 V HN 0.889 nan 8.190 nan 0.000 0.431 200 H N 1.501 120.661 119.070 0.151 0.000 3.012 200 H HA 0.714 5.270 4.556 0.000 0.000 0.367 200 H C 0.217 175.551 175.328 0.009 0.000 1.211 200 H CA -0.374 55.761 56.048 0.144 0.000 1.139 200 H CB 1.615 31.444 29.762 0.112 0.000 1.838 200 H HN 0.605 nan 8.280 nan 0.000 0.550 201 C N -0.337 119.025 119.300 0.103 0.000 4.061 201 C HA 0.779 5.239 4.460 0.000 0.000 0.568 201 C C 1.084 176.119 174.990 0.076 0.000 1.261 201 C CA 0.235 59.130 59.018 -0.205 0.000 2.569 201 C CB -0.371 27.188 27.740 -0.303 0.000 3.702 201 C HN 1.026 nan 8.230 nan 0.000 0.477 202 A N 3.717 126.772 122.820 0.393 0.000 2.440 202 A HA 0.563 4.883 4.320 0.000 0.000 0.251 202 A C 0.401 178.234 177.584 0.415 0.000 1.089 202 A CA 0.333 52.676 52.037 0.511 0.000 0.779 202 A CB 0.167 19.454 19.000 0.479 0.000 1.022 202 A HN 0.826 nan 8.150 nan 0.000 0.492 203 N N 1.326 120.290 118.700 0.440 0.000 2.620 203 N HA 0.244 4.984 4.740 0.000 0.000 0.307 203 N C 0.900 176.628 175.510 0.364 0.000 1.316 203 N CA 0.000 53.286 53.050 0.392 0.000 0.931 203 N CB -0.448 38.273 38.487 0.390 0.000 1.116 203 N HN 0.300 nan 8.380 nan 0.000 0.573 204 S N -0.514 115.364 115.700 0.297 0.000 2.348 204 S HA -0.098 4.372 4.470 0.000 0.000 0.221 204 S C 1.940 176.669 174.600 0.215 0.000 1.033 204 S CA 1.511 59.877 58.200 0.277 0.000 1.010 204 S CB -0.928 62.266 63.200 -0.009 0.000 0.891 204 S HN 0.737 nan 8.310 nan 0.000 0.442 205 A N 1.701 124.615 122.820 0.157 0.000 1.877 205 A HA 0.070 4.390 4.320 0.000 0.000 0.216 205 A C 2.384 179.974 177.584 0.009 0.000 1.186 205 A CA 1.844 53.918 52.037 0.061 0.000 0.620 205 A CB -1.204 17.840 19.000 0.074 0.000 0.822 205 A HN 0.527 nan 8.150 nan 0.000 0.443 206 A N 0.233 123.156 122.820 0.172 0.000 1.902 206 A HA -0.087 4.233 4.320 0.000 0.000 0.217 206 A C 2.485 180.172 177.584 0.171 0.000 1.181 206 A CA 2.369 54.542 52.037 0.227 0.000 0.623 206 A CB -0.945 18.395 19.000 0.567 0.000 0.818 206 A HN 1.005 nan 8.150 nan 0.000 0.443 207 S N -0.382 115.446 115.700 0.213 0.000 2.453 207 S HA 0.054 4.524 4.470 0.000 0.000 0.231 207 S C 1.693 176.319 174.600 0.043 0.000 1.005 207 S CA 1.130 59.425 58.200 0.159 0.000 0.949 207 S CB -0.471 62.847 63.200 0.197 0.000 0.774 207 S HN 0.430 nan 8.310 nan 0.000 0.510 208 L N 0.124 121.345 121.223 -0.004 0.000 2.341 208 L HA 0.202 4.543 4.340 0.000 0.000 0.214 208 L C 3.001 179.739 176.870 -0.219 0.000 1.115 208 L CA 0.549 55.338 54.840 -0.086 0.000 0.820 208 L CB -0.181 41.829 42.059 -0.082 0.000 0.944 208 L HN 0.256 nan 8.230 nan 0.000 0.452 209 R N -0.526 119.739 120.500 -0.392 0.000 2.105 209 R HA 0.093 4.433 4.340 0.000 0.000 0.214 209 R C -0.061 175.673 176.300 -0.944 0.000 1.091 209 R CA 0.682 56.303 56.100 -0.799 0.000 1.007 209 R CB 0.354 29.887 30.300 -1.277 0.000 0.912 209 R HN 0.128 nan 8.270 nan 0.000 0.450 210 F N 0.352 120.248 119.950 -0.091 0.000 2.523 210 F HA 0.367 4.894 4.527 -0.000 0.000 0.322 210 F C -1.968 173.829 175.800 -0.004 0.000 1.361 210 F CA -2.838 55.116 58.000 -0.076 0.000 1.151 210 F CB 1.258 40.179 39.000 -0.131 0.000 1.391 210 F HN -0.166 nan 8.300 nan 0.000 0.566 211 P HA -0.166 nan 4.420 nan 0.000 0.219 211 P C 1.250 178.593 177.300 0.073 0.000 1.146 211 P CA 1.524 64.665 63.100 0.068 0.000 0.808 211 P CB 0.192 31.908 31.700 0.025 0.000 0.779 212 D N -1.099 119.342 120.400 0.067 0.000 2.277 212 D HA -0.093 4.547 4.640 0.000 0.000 0.208 212 D C 1.161 177.471 176.300 0.016 0.000 0.962 212 D CA 0.594 54.614 54.000 0.033 0.000 0.865 212 D CB -0.255 40.558 40.800 0.022 0.000 0.939 212 D HN 0.139 nan 8.370 nan 0.000 0.510 213 R N 1.110 121.658 120.500 0.081 0.000 2.515 213 R HA 0.104 4.444 4.340 0.000 0.000 0.294 213 R C 1.196 177.653 176.300 0.261 0.000 1.021 213 R CA 0.238 56.399 56.100 0.102 0.000 1.081 213 R CB 0.141 30.458 30.300 0.028 0.000 1.263 213 R HN 0.324 nan 8.270 nan 0.000 0.557 214 T N -3.276 111.400 114.554 0.203 0.000 3.060 214 T HA 0.153 4.504 4.350 0.000 0.000 0.249 214 T C 0.839 175.840 174.700 0.503 0.000 1.079 214 T CA -0.212 62.112 62.100 0.373 0.000 1.013 214 T CB -0.227 68.799 68.868 0.264 0.000 0.975 214 T HN 0.083 nan 8.240 nan 0.000 0.518 215 F N 2.914 122.997 119.950 0.222 0.000 2.192 215 F HA -0.349 4.178 4.527 0.000 0.000 0.317 215 F C 1.497 177.364 175.800 0.112 0.000 1.454 215 F CA 1.837 59.936 58.000 0.166 0.000 0.932 215 F CB -1.218 37.904 39.000 0.204 0.000 4.108 215 F HN 0.425 nan 8.300 nan 0.000 0.138 216 N N 0.973 119.876 118.700 0.337 0.000 2.177 216 N HA 0.266 5.006 4.740 0.000 0.000 0.218 216 N C -0.294 175.266 175.510 0.083 0.000 1.182 216 N CA 0.414 53.540 53.050 0.127 0.000 0.882 216 N CB 1.723 40.255 38.487 0.075 0.000 1.052 216 N HN 0.638 nan 8.380 nan 0.000 0.519 217 M N 1.879 121.595 119.600 0.194 0.000 2.322 217 M HA 0.280 4.760 4.480 0.000 0.000 0.285 217 M C -1.849 174.559 176.300 0.181 0.000 1.119 217 M CA -0.774 54.616 55.300 0.150 0.000 0.953 217 M CB 2.655 35.312 32.600 0.095 0.000 1.701 217 M HN -0.070 nan 8.290 nan 0.000 0.479 218 V N 2.277 122.271 119.914 0.133 0.000 2.630 218 V HA 0.715 4.835 4.120 0.000 0.000 0.305 218 V C -0.804 175.373 176.094 0.139 0.000 1.046 218 V CA -0.648 61.755 62.300 0.171 0.000 0.934 218 V CB 1.836 33.748 31.823 0.148 0.000 1.003 218 V HN 0.979 nan 8.190 nan 0.000 0.451 219 R N 3.643 124.263 120.500 0.199 0.000 2.332 219 R HA 0.418 4.758 4.340 0.000 0.000 0.306 219 R C -1.401 175.062 176.300 0.272 0.000 1.117 219 R CA -0.327 55.874 56.100 0.169 0.000 1.108 219 R CB 1.204 31.590 30.300 0.144 0.000 1.126 219 R HN 0.762 nan 8.270 nan 0.000 0.548 220 F N 2.313 122.286 119.950 0.038 0.000 2.413 220 F HA 0.369 4.896 4.527 0.000 0.000 0.359 220 F C 0.706 176.484 175.800 -0.036 0.000 1.122 220 F CA -0.124 57.884 58.000 0.014 0.000 1.160 220 F CB 0.874 39.857 39.000 -0.028 0.000 1.146 220 F HN 0.519 nan 8.300 nan 0.000 0.514 221 G N 4.978 113.619 108.800 -0.264 0.000 2.583 221 G HA2 -0.020 3.940 3.960 0.000 0.000 0.214 221 G HA3 -0.020 3.940 3.960 0.000 0.000 0.214 221 G C 1.084 175.653 174.900 -0.551 0.000 2.072 221 G CA 0.236 45.151 45.100 -0.308 0.000 0.745 221 G HN 0.583 nan 8.290 nan 0.000 0.762 222 I N 1.941 122.365 120.570 -0.242 0.000 2.236 222 I HA -0.170 4.000 4.170 0.000 0.000 0.249 222 I C 2.825 178.738 176.117 -0.341 0.000 1.102 222 I CA 1.976 63.140 61.300 -0.227 0.000 1.365 222 I CB -0.149 37.590 38.000 -0.434 0.000 1.051 222 I HN 0.235 nan 8.210 nan 0.000 0.420 223 A N -0.262 122.221 122.820 -0.562 0.000 2.121 223 A HA -0.214 4.106 4.320 0.000 0.000 0.218 223 A C 2.377 179.615 177.584 -0.576 0.000 1.154 223 A CA 1.634 53.358 52.037 -0.522 0.000 0.679 223 A CB -0.849 17.865 19.000 -0.477 0.000 0.795 223 A HN 0.645 nan 8.150 nan 0.000 0.458 224 M N -1.574 117.454 119.600 -0.953 0.000 2.229 224 M HA -0.130 4.350 4.480 0.000 0.000 0.264 224 M C 1.119 177.058 176.300 -0.602 0.000 1.063 224 M CA 1.672 56.572 55.300 -0.668 0.000 1.114 224 M CB -0.171 31.875 32.600 -0.922 0.000 1.387 224 M HN 0.449 nan 8.290 nan 0.000 0.420 225 Y N 0.064 120.168 120.300 -0.326 0.000 2.490 225 Y HA 0.339 4.889 4.550 0.000 0.000 0.281 225 Y C 1.615 177.464 175.900 -0.083 0.000 1.174 225 Y CA 0.452 58.388 58.100 -0.273 0.000 1.295 225 Y CB -0.313 37.855 38.460 -0.487 0.000 1.062 225 Y HN 0.487 nan 8.280 nan 0.000 0.522 226 G N 0.454 109.261 108.800 0.011 0.000 2.132 226 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 226 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 226 G C -0.275 174.641 174.900 0.027 0.000 0.989 226 G CA -0.167 44.959 45.100 0.044 0.000 0.676 226 G HN 0.257 nan 8.290 nan 0.000 0.522 227 L N 0.754 121.968 121.223 -0.014 0.000 2.307 227 L HA 0.741 5.081 4.340 0.000 0.000 0.284 227 L C 1.015 177.830 176.870 -0.091 0.000 1.023 227 L CA -0.588 54.226 54.840 -0.043 0.000 0.810 227 L CB 1.734 43.753 42.059 -0.066 0.000 1.231 227 L HN 0.306 nan 8.230 nan 0.000 0.423 228 A N 4.767 127.550 122.820 -0.062 0.000 2.462 228 A HA 0.303 4.623 4.320 0.000 0.000 0.243 228 A C -1.599 175.956 177.584 -0.048 0.000 1.076 228 A CA -0.946 51.055 52.037 -0.060 0.000 0.773 228 A CB -0.001 18.976 19.000 -0.037 0.000 1.010 228 A HN 0.638 nan 8.150 nan 0.000 0.493 229 P HA -0.100 nan 4.420 nan 0.000 0.217 229 P C 0.301 177.689 177.300 0.148 0.000 1.148 229 P CA 2.039 65.185 63.100 0.077 0.000 0.828 229 P CB 0.072 31.822 31.700 0.084 0.000 0.783 230 S N -5.900 109.844 115.700 0.072 0.000 2.587 230 S HA 0.420 4.890 4.470 0.000 0.000 0.269 230 S C -2.744 171.871 174.600 0.025 0.000 1.154 230 S CA -1.193 57.046 58.200 0.065 0.000 0.824 230 S CB 1.355 64.590 63.200 0.058 0.000 1.118 230 S HN -0.281 nan 8.310 nan 0.000 0.462 231 P HA 0.188 nan 4.420 nan 0.000 0.227 231 P C 1.692 178.990 177.300 -0.002 0.000 1.161 231 P CA 1.076 64.180 63.100 0.007 0.000 0.788 231 P CB -0.320 31.387 31.700 0.012 0.000 0.822 232 G N 1.538 110.338 108.800 -0.001 0.000 2.476 232 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 232 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 232 G C 1.284 176.169 174.900 -0.024 0.000 1.164 232 G CA 1.047 46.142 45.100 -0.009 0.000 0.768 232 G HN 0.416 nan 8.290 nan 0.000 0.560 233 I N -2.040 118.511 120.570 -0.032 0.000 3.684 233 I HA 0.308 4.478 4.170 0.000 0.000 0.304 233 I C 2.054 178.132 176.117 -0.064 0.000 1.278 233 I CA 0.155 61.419 61.300 -0.060 0.000 1.272 233 I CB 0.067 38.016 38.000 -0.084 0.000 1.029 233 I HN -0.028 nan 8.210 nan 0.000 0.458 234 K N 2.236 122.610 120.400 -0.044 0.000 2.074 234 K HA -0.111 4.210 4.320 0.000 0.000 0.209 234 K C -0.287 176.282 176.600 -0.052 0.000 1.048 234 K CA 1.997 58.257 56.287 -0.046 0.000 0.926 234 K CB -1.314 31.171 32.500 -0.025 0.000 0.713 234 K HN 0.434 nan 8.250 nan 0.000 0.444 235 P HA -0.121 nan 4.420 nan 0.000 0.223 235 P C 0.987 178.250 177.300 -0.061 0.000 1.151 235 P CA 1.117 64.191 63.100 -0.043 0.000 0.787 235 P CB 0.025 31.706 31.700 -0.032 0.000 0.788 236 L N -1.091 120.084 121.223 -0.080 0.000 2.610 236 L HA 0.087 4.427 4.340 0.000 0.000 0.232 236 L C 1.275 178.064 176.870 -0.135 0.000 1.149 236 L CA 0.245 55.020 54.840 -0.108 0.000 0.872 236 L CB -0.597 41.382 42.059 -0.133 0.000 0.992 236 L HN -0.012 nan 8.230 nan 0.000 0.447 237 L N 2.051 123.195 121.223 -0.131 0.000 2.331 237 L HA 0.124 4.464 4.340 0.000 0.000 0.278 237 L C -0.534 176.236 176.870 -0.166 0.000 1.106 237 L CA -1.174 53.559 54.840 -0.180 0.000 0.824 237 L CB 0.705 42.644 42.059 -0.200 0.000 1.142 237 L HN -0.103 nan 8.230 nan 0.000 0.443 238 P HA -0.118 nan 4.420 nan 0.000 0.217 238 P C -0.515 176.811 177.300 0.045 0.000 1.151 238 P CA 1.323 64.383 63.100 -0.066 0.000 0.828 238 P CB 0.101 31.794 31.700 -0.013 0.000 0.788 239 Y N -1.455 118.836 120.300 -0.015 0.000 2.536 239 Y HA 0.763 5.313 4.550 0.000 0.000 0.347 239 Y C -2.800 173.103 175.900 0.005 0.000 1.000 239 Y CA -3.874 54.223 58.100 -0.005 0.000 1.051 239 Y CB -0.463 37.993 38.460 -0.007 0.000 1.259 239 Y HN -0.277 nan 8.280 nan 0.000 0.468 240 P HA 0.170 nan 4.420 nan 0.000 0.268 240 P C -0.933 176.477 177.300 0.183 0.000 1.205 240 P CA 0.070 63.238 63.100 0.114 0.000 0.771 240 P CB 1.393 33.153 31.700 0.100 0.000 0.858 241 L N 3.002 124.272 121.223 0.079 0.000 2.307 241 L HA 0.375 4.715 4.340 0.000 0.000 0.282 241 L C 0.925 177.852 176.870 0.094 0.000 1.051 241 L CA -0.604 54.294 54.840 0.098 0.000 0.804 241 L CB 1.116 43.186 42.059 0.018 0.000 1.197 241 L HN 0.283 nan 8.230 nan 0.000 0.431 242 K N 2.834 123.303 120.400 0.115 0.000 2.281 242 K HA 0.192 4.512 4.320 0.000 0.000 0.272 242 K C -0.409 176.254 176.600 0.106 0.000 1.048 242 K CA -0.422 55.926 56.287 0.101 0.000 0.898 242 K CB 1.123 33.686 32.500 0.106 0.000 1.128 242 K HN 0.436 nan 8.250 nan 0.000 0.460 243 E N 2.179 122.442 120.200 0.105 0.000 2.366 243 E HA -0.004 4.346 4.350 0.000 0.000 0.266 243 E C 0.243 176.946 176.600 0.172 0.000 1.015 243 E CA -0.015 56.467 56.400 0.136 0.000 0.906 243 E CB 0.886 30.654 29.700 0.115 0.000 0.979 243 E HN 0.712 nan 8.360 nan 0.000 0.443 244 A N 5.280 128.258 122.820 0.263 0.000 2.115 244 A HA 0.104 4.424 4.320 0.000 0.000 0.211 244 A C 0.195 177.971 177.584 0.320 0.000 1.169 244 A CA -0.110 52.108 52.037 0.301 0.000 0.787 244 A CB 0.208 19.436 19.000 0.381 0.000 0.858 244 A HN 0.616 nan 8.150 nan 0.000 0.474 245 F N 1.583 121.627 119.950 0.157 0.000 2.404 245 F HA 0.529 5.056 4.527 0.000 0.000 0.339 245 F C 0.290 176.057 175.800 -0.055 0.000 1.105 245 F CA -0.104 57.893 58.000 -0.006 0.000 1.087 245 F CB 1.482 40.383 39.000 -0.164 0.000 1.143 245 F HN 0.093 nan 8.300 nan 0.000 0.491 246 S N 5.898 121.367 115.700 -0.384 0.000 2.541 246 S HA 0.756 5.226 4.470 0.000 0.000 0.271 246 S C -1.831 172.325 174.600 -0.740 0.000 1.133 246 S CA -0.883 57.083 58.200 -0.390 0.000 0.876 246 S CB 1.957 64.984 63.200 -0.289 0.000 1.105 246 S HN 0.742 nan 8.310 nan 0.000 0.470 247 L N 2.272 123.026 121.223 -0.781 0.000 2.385 247 L HA 0.715 5.055 4.340 0.000 0.000 0.273 247 L C -1.290 174.984 176.870 -0.994 0.000 0.990 247 L CA -0.023 54.377 54.840 -0.734 0.000 0.821 247 L CB 1.479 43.339 42.059 -0.332 0.000 1.279 247 L HN 0.983 nan 8.230 nan 0.000 0.412 248 H N 2.248 120.814 119.070 -0.840 0.000 2.980 248 H HA 0.694 5.250 4.556 0.000 0.000 0.367 248 H C -1.199 173.489 175.328 -1.066 0.000 1.206 248 H CA -0.713 54.737 56.048 -0.996 0.000 1.126 248 H CB 2.285 31.238 29.762 -1.348 0.000 1.838 248 H HN 0.618 nan 8.280 nan 0.000 0.552 249 S N -0.040 115.329 115.700 -0.551 0.000 2.840 249 S HA 0.673 5.143 4.470 0.000 0.000 0.307 249 S C -1.187 173.437 174.600 0.039 0.000 1.180 249 S CA -0.740 57.329 58.200 -0.219 0.000 0.846 249 S CB 1.985 65.066 63.200 -0.197 0.000 1.233 249 S HN 0.587 nan 8.310 nan 0.000 0.548 250 R N 0.705 121.282 120.500 0.129 0.000 2.698 250 R HA 0.469 4.809 4.340 0.000 0.000 0.275 250 R C -1.238 175.107 176.300 0.076 0.000 1.001 250 R CA -0.772 55.409 56.100 0.134 0.000 0.896 250 R CB 1.287 31.705 30.300 0.197 0.000 1.218 250 R HN 0.521 nan 8.270 nan 0.000 0.462 251 L N 2.932 124.190 121.223 0.059 0.000 2.534 251 L HA 0.015 4.355 4.340 0.000 0.000 0.271 251 L C 1.546 178.460 176.870 0.074 0.000 1.178 251 L CA -0.075 54.798 54.840 0.056 0.000 0.907 251 L CB 0.658 42.746 42.059 0.048 0.000 1.164 251 L HN 0.624 nan 8.230 nan 0.000 0.482 252 V N -0.530 119.436 119.914 0.086 0.000 3.565 252 V HA 0.199 4.319 4.120 0.000 0.000 0.260 252 V C 0.592 176.783 176.094 0.161 0.000 1.231 252 V CA 0.109 62.467 62.300 0.095 0.000 1.100 252 V CB -0.389 31.478 31.823 0.073 0.000 0.807 252 V HN 0.837 nan 8.190 nan 0.000 0.454 253 H N -0.770 118.321 119.070 0.034 0.000 2.974 253 H HA 0.745 5.301 4.556 0.000 0.000 0.366 253 H C -2.075 173.290 175.328 0.061 0.000 1.155 253 H CA -0.570 55.502 56.048 0.041 0.000 1.186 253 H CB 2.758 32.536 29.762 0.027 0.000 1.799 253 H HN 0.108 nan 8.280 nan 0.000 0.541 254 V N 4.676 124.512 119.914 -0.130 0.000 2.789 254 V HA 0.409 4.529 4.120 0.000 0.000 0.311 254 V C -0.977 174.998 176.094 -0.198 0.000 1.073 254 V CA -0.712 61.543 62.300 -0.076 0.000 0.921 254 V CB 2.040 33.934 31.823 0.118 0.000 1.009 254 V HN 0.811 nan 8.190 nan 0.000 0.426 255 K N 2.357 122.681 120.400 -0.126 0.000 2.587 255 K HA 0.583 4.903 4.320 0.000 0.000 0.276 255 K C -1.567 174.738 176.600 -0.492 0.000 0.956 255 K CA -1.094 55.041 56.287 -0.253 0.000 0.857 255 K CB 2.517 34.824 32.500 -0.322 0.000 1.431 255 K HN 0.494 nan 8.250 nan 0.000 0.420 256 K N 3.180 123.029 120.400 -0.919 0.000 2.156 256 K HA 0.417 4.737 4.320 0.000 0.000 0.271 256 K C -0.975 175.298 176.600 -0.545 0.000 0.995 256 K CA -0.735 54.850 56.287 -1.171 0.000 0.890 256 K CB 0.882 32.430 32.500 -1.586 0.000 1.073 256 K HN 0.622 nan 8.250 nan 0.000 0.454 257 L N 2.845 123.829 121.223 -0.399 0.000 2.334 257 L HA 0.379 4.719 4.340 0.000 0.000 0.270 257 L C 0.196 176.955 176.870 -0.184 0.000 1.018 257 L CA -1.213 53.497 54.840 -0.216 0.000 0.811 257 L CB 1.736 43.727 42.059 -0.113 0.000 1.271 257 L HN 0.617 nan 8.230 nan 0.000 0.443 258 Q N 1.830 121.556 119.800 -0.124 0.000 2.205 258 Q HA 0.368 4.708 4.340 0.000 0.000 0.249 258 Q C -2.322 173.638 176.000 -0.068 0.000 0.948 258 Q CA -1.853 53.897 55.803 -0.089 0.000 0.895 258 Q CB 1.589 30.284 28.738 -0.072 0.000 1.249 258 Q HN 0.289 nan 8.270 nan 0.000 0.458 259 P HA 0.011 nan 4.420 nan 0.000 0.264 259 P C 0.305 177.572 177.300 -0.055 0.000 1.229 259 P CA 0.793 63.861 63.100 -0.054 0.000 0.780 259 P CB 0.206 31.881 31.700 -0.042 0.000 0.808 260 G N 2.552 111.311 108.800 -0.068 0.000 2.229 260 G HA2 -0.148 3.813 3.960 0.000 0.000 0.189 260 G HA3 -0.148 3.813 3.960 0.000 0.000 0.189 260 G C -0.104 174.762 174.900 -0.056 0.000 1.000 260 G CA -0.495 44.568 45.100 -0.063 0.000 0.663 260 G HN 0.530 nan 8.290 nan 0.000 0.493 261 E N 1.231 121.399 120.200 -0.053 0.000 2.331 261 E HA 0.424 4.774 4.350 0.000 0.000 0.272 261 E C 0.017 176.602 176.600 -0.024 0.000 1.036 261 E CA -0.099 56.280 56.400 -0.036 0.000 0.864 261 E CB 0.947 30.625 29.700 -0.036 0.000 1.035 261 E HN 0.230 nan 8.360 nan 0.000 0.408 262 K N 1.446 121.843 120.400 -0.005 0.000 2.110 262 K HA 0.441 4.761 4.320 0.000 0.000 0.263 262 K C -0.712 175.923 176.600 0.060 0.000 0.975 262 K CA -0.637 55.665 56.287 0.024 0.000 0.895 262 K CB 1.632 34.139 32.500 0.012 0.000 1.060 262 K HN 0.193 nan 8.250 nan 0.000 0.448 263 V N 1.434 121.422 119.914 0.124 0.000 2.604 263 V HA 0.251 4.372 4.120 0.000 0.000 0.305 263 V C 0.302 176.434 176.094 0.064 0.000 1.043 263 V CA -0.615 61.746 62.300 0.102 0.000 0.888 263 V CB 1.451 33.375 31.823 0.168 0.000 0.995 263 V HN 1.068 nan 8.190 nan 0.000 0.429 264 S N 2.211 117.901 115.700 -0.018 0.000 3.323 264 S HA -0.218 4.252 4.470 0.000 0.000 0.637 264 S C -0.414 174.133 174.600 -0.089 0.000 2.667 264 S CA 0.198 58.342 58.200 -0.093 0.000 2.852 264 S CB -0.573 62.622 63.200 -0.008 0.000 0.331 264 S HN 0.695 nan 8.310 nan 0.000 1.796 265 Y N 1.464 121.800 120.300 0.061 0.000 2.895 265 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 265 Y C 1.855 177.788 175.900 0.055 0.000 1.261 265 Y CA 1.376 59.511 58.100 0.059 0.000 1.560 265 Y CB -0.398 38.104 38.460 0.070 0.000 1.253 265 Y HN 1.298 nan 8.280 nan 0.000 0.582 266 G N 2.060 110.993 108.800 0.222 0.000 2.168 266 G HA2 -0.175 3.785 3.960 0.000 0.000 0.263 266 G HA3 -0.175 3.785 3.960 0.000 0.000 0.263 266 G C 0.668 175.627 174.900 0.098 0.000 0.977 266 G CA 0.221 45.406 45.100 0.142 0.000 0.659 266 G HN 1.831 nan 8.290 nan 0.000 0.533 267 A N -1.307 121.563 122.820 0.082 0.000 2.253 267 A HA -0.090 4.230 4.320 0.000 0.000 0.278 267 A C 1.816 179.445 177.584 0.075 0.000 1.381 267 A CA 2.361 54.437 52.037 0.065 0.000 0.771 267 A CB -1.812 17.211 19.000 0.039 0.000 1.092 267 A HN 1.389 nan 8.150 nan 0.000 0.360 268 T N -0.814 113.803 114.554 0.105 0.000 2.674 268 T HA -0.056 4.295 4.350 0.000 0.000 0.265 268 T C 0.881 175.667 174.700 0.143 0.000 1.039 268 T CA 1.883 64.055 62.100 0.120 0.000 1.150 268 T CB -0.110 68.835 68.868 0.128 0.000 0.864 268 T HN 0.658 nan 8.240 nan 0.000 0.427 269 Y N 1.748 122.070 120.300 0.036 0.000 2.299 269 Y HA 0.408 4.958 4.550 0.000 0.000 0.326 269 Y C -0.406 175.505 175.900 0.018 0.000 1.164 269 Y CA -0.382 57.738 58.100 0.033 0.000 1.234 269 Y CB 0.950 39.428 38.460 0.032 0.000 1.219 269 Y HN -0.080 nan 8.280 nan 0.000 0.497 270 T N 5.180 119.349 114.554 -0.641 0.000 2.991 270 T HA 0.619 4.969 4.350 0.000 0.000 0.303 270 T C -0.860 173.339 174.700 -0.835 0.000 1.015 270 T CA -0.629 61.177 62.100 -0.490 0.000 1.007 270 T CB 1.010 69.721 68.868 -0.263 0.000 1.034 270 T HN 0.842 nan 8.240 nan 0.000 0.446 271 A N 2.491 125.039 122.820 -0.454 0.000 2.440 271 A HA 0.398 4.718 4.320 0.000 0.000 0.251 271 A C 0.873 178.353 177.584 -0.174 0.000 1.089 271 A CA -0.056 51.834 52.037 -0.244 0.000 0.779 271 A CB 0.387 19.373 19.000 -0.024 0.000 1.022 271 A HN 0.912 nan 8.150 nan 0.000 0.492 272 Q N 0.224 119.953 119.800 -0.117 0.000 2.402 272 Q HA 0.110 4.450 4.340 0.000 0.000 0.231 272 Q C 0.607 176.585 176.000 -0.035 0.000 0.888 272 Q CA 1.192 56.949 55.803 -0.077 0.000 0.938 272 Q CB 0.673 29.368 28.738 -0.071 0.000 1.086 272 Q HN 0.915 nan 8.270 nan 0.000 0.543 273 T N -1.421 113.126 114.554 -0.011 0.000 2.844 273 T HA 0.356 4.706 4.350 0.000 0.000 0.274 273 T C -0.343 174.354 174.700 -0.004 0.000 0.991 273 T CA -0.895 61.206 62.100 0.002 0.000 0.983 273 T CB 0.892 69.775 68.868 0.025 0.000 1.310 273 T HN -0.124 nan 8.240 nan 0.000 0.596 274 E N 1.870 122.072 120.200 0.002 0.000 2.166 274 E HA 0.205 4.555 4.350 0.000 0.000 0.279 274 E C -0.282 176.323 176.600 0.009 0.000 1.095 274 E CA -0.188 56.196 56.400 -0.026 0.000 0.888 274 E CB 0.299 29.993 29.700 -0.010 0.000 1.041 274 E HN 0.564 nan 8.360 nan 0.000 0.414 275 E N 2.936 123.099 120.200 -0.062 0.000 2.317 275 E HA 0.313 4.663 4.350 0.000 0.000 0.270 275 E C -1.186 175.318 176.600 -0.159 0.000 0.885 275 E CA -1.006 55.401 56.400 0.011 0.000 0.760 275 E CB 0.978 30.735 29.700 0.095 0.000 1.227 275 E HN 0.257 nan 8.360 nan 0.000 0.434 276 W N 2.308 123.614 121.300 0.010 0.000 2.331 276 W HA 0.344 5.004 4.660 0.000 0.000 0.306 276 W C -0.529 175.978 176.519 -0.019 0.000 1.162 276 W CA -0.527 56.810 57.345 -0.013 0.000 1.232 276 W CB 0.802 30.252 29.460 -0.018 0.000 1.235 276 W HN 0.344 nan 8.180 nan 0.000 0.479 277 I N 3.580 124.196 120.570 0.077 0.000 2.404 277 I HA 0.497 4.667 4.170 0.000 0.000 0.293 277 I C 0.648 176.774 176.117 0.015 0.000 0.992 277 I CA -0.854 60.458 61.300 0.021 0.000 1.149 277 I CB 0.867 38.848 38.000 -0.030 0.000 1.315 277 I HN 0.508 nan 8.210 nan 0.000 0.446 278 G N 4.118 112.928 108.800 0.017 0.000 2.416 278 G HA2 0.659 4.619 3.960 0.000 0.000 0.329 278 G HA3 0.659 4.619 3.960 0.000 0.000 0.329 278 G C -0.833 174.071 174.900 0.006 0.000 1.173 278 G CA -0.253 44.856 45.100 0.015 0.000 0.929 278 G HN 0.489 nan 8.290 nan 0.000 0.475 279 T N 1.532 116.103 114.554 0.029 0.000 2.829 279 T HA 0.590 4.940 4.350 0.000 0.000 0.280 279 T C 0.076 174.800 174.700 0.039 0.000 0.999 279 T CA -0.176 61.950 62.100 0.043 0.000 0.983 279 T CB 1.168 70.090 68.868 0.089 0.000 0.968 279 T HN 0.573 nan 8.240 nan 0.000 0.446 280 I N 0.975 121.553 120.570 0.013 0.000 2.569 280 I HA 0.560 4.730 4.170 0.000 0.000 0.296 280 I C -2.572 173.539 176.117 -0.010 0.000 1.028 280 I CA -3.219 58.076 61.300 -0.007 0.000 1.082 280 I CB 2.611 40.574 38.000 -0.060 0.000 1.264 280 I HN 0.281 nan 8.210 nan 0.000 0.429 281 P HA 0.367 nan 4.420 nan 0.000 0.214 281 P C -0.668 176.613 177.300 -0.031 0.000 1.826 281 P CA 0.249 63.349 63.100 0.002 0.000 0.977 281 P CB 0.337 32.058 31.700 0.035 0.000 1.930 282 I N 0.347 120.878 120.570 -0.065 0.000 2.680 282 I HA 0.681 4.851 4.170 0.000 0.000 0.291 282 I C -0.872 175.224 176.117 -0.034 0.000 1.244 282 I CA -0.555 60.687 61.300 -0.097 0.000 1.042 282 I CB 2.348 40.202 38.000 -0.244 0.000 1.277 282 I HN 0.203 nan 8.210 nan 0.000 0.423 283 G N 4.073 112.882 108.800 0.015 0.000 2.870 283 G HA2 0.235 4.195 3.960 0.000 0.000 0.299 283 G HA3 0.235 4.195 3.960 0.000 0.000 0.299 283 G C -0.338 174.647 174.900 0.142 0.000 1.324 283 G CA -0.173 44.968 45.100 0.069 0.000 0.808 283 G HN 0.690 nan 8.290 nan 0.000 0.535 284 Y N -1.154 119.233 120.300 0.145 0.000 2.403 284 Y HA 0.216 4.766 4.550 0.000 0.000 0.291 284 Y C 2.393 178.340 175.900 0.078 0.000 1.143 284 Y CA 1.280 59.442 58.100 0.103 0.000 1.257 284 Y CB -0.770 37.723 38.460 0.055 0.000 0.984 284 Y HN 0.358 nan 8.280 nan 0.000 0.550 285 A N 0.327 123.213 122.820 0.111 0.000 2.209 285 A HA -0.062 4.258 4.320 0.000 0.000 0.212 285 A C 1.397 179.017 177.584 0.059 0.000 1.158 285 A CA 1.160 53.270 52.037 0.122 0.000 0.742 285 A CB -0.537 18.481 19.000 0.030 0.000 0.790 285 A HN 0.539 nan 8.150 nan 0.000 0.472 286 D N -1.095 119.341 120.400 0.059 0.000 2.349 286 D HA 0.231 4.871 4.640 0.000 0.000 0.214 286 D C 1.285 177.647 176.300 0.102 0.000 1.063 286 D CA 0.946 54.964 54.000 0.030 0.000 0.847 286 D CB 0.363 41.168 40.800 0.009 0.000 0.933 286 D HN 0.539 nan 8.370 nan 0.000 0.513 287 G N 1.078 109.970 108.800 0.154 0.000 2.157 287 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 287 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 287 G C -0.019 175.012 174.900 0.218 0.000 0.979 287 G CA -0.222 44.967 45.100 0.147 0.000 0.650 287 G HN 0.405 nan 8.290 nan 0.000 0.529 288 W N 2.999 124.320 121.300 0.035 0.000 1.978 288 W HA 0.583 5.243 4.660 0.000 0.000 0.373 288 W C 0.271 176.835 176.519 0.075 0.000 0.813 288 W CA -0.853 56.510 57.345 0.030 0.000 1.571 288 W CB -0.310 29.162 29.460 0.019 0.000 1.746 288 W HN 0.072 nan 8.180 nan 0.000 0.302 289 L N 4.279 125.447 121.223 -0.092 0.000 2.483 289 L HA 0.069 4.409 4.340 0.000 0.000 0.275 289 L C 1.974 178.776 176.870 -0.113 0.000 1.220 289 L CA 0.036 54.838 54.840 -0.063 0.000 0.833 289 L CB 0.408 42.395 42.059 -0.121 0.000 1.102 289 L HN 0.353 nan 8.230 nan 0.000 0.490 290 R N 0.930 121.401 120.500 -0.047 0.000 2.154 290 R HA -0.213 4.127 4.340 0.000 0.000 0.248 290 R C 2.103 178.353 176.300 -0.083 0.000 1.155 290 R CA 1.572 57.647 56.100 -0.041 0.000 0.979 290 R CB -0.279 29.962 30.300 -0.099 0.000 0.869 290 R HN 0.493 nan 8.270 nan 0.000 0.452 291 R N 0.878 121.311 120.500 -0.113 0.000 2.285 291 R HA -0.058 4.282 4.340 0.000 0.000 0.213 291 R C 1.243 177.496 176.300 -0.079 0.000 1.068 291 R CA 0.735 56.784 56.100 -0.085 0.000 1.004 291 R CB -0.001 30.240 30.300 -0.099 0.000 0.873 291 R HN 0.198 nan 8.270 nan 0.000 0.467 292 L N 1.488 122.595 121.223 -0.193 0.000 2.645 292 L HA 0.006 4.346 4.340 0.000 0.000 0.234 292 L C 1.852 178.674 176.870 -0.079 0.000 1.165 292 L CA 0.059 54.753 54.840 -0.244 0.000 0.944 292 L CB 0.037 41.700 42.059 -0.661 0.000 1.149 292 L HN 0.319 nan 8.230 nan 0.000 0.446 293 Q N -1.406 118.353 119.800 -0.069 0.000 2.364 293 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 293 Q C 0.768 176.702 176.000 -0.110 0.000 0.970 293 Q CA 1.429 57.173 55.803 -0.098 0.000 0.888 293 Q CB -0.266 28.351 28.738 -0.201 0.000 0.951 293 Q HN 0.550 nan 8.270 nan 0.000 0.469 294 H N -1.121 118.025 119.070 0.126 0.000 2.505 294 H HA 0.251 4.807 4.556 0.000 0.000 0.286 294 H C -0.641 174.769 175.328 0.137 0.000 1.072 294 H CA -0.780 55.363 56.048 0.158 0.000 1.141 294 H CB 0.364 30.254 29.762 0.213 0.000 1.550 294 H HN 0.160 nan 8.280 nan 0.000 0.547 295 F N 1.971 121.836 119.950 -0.142 0.000 2.266 295 F HA 0.268 4.795 4.527 0.000 0.000 0.306 295 F C 0.550 176.295 175.800 -0.092 0.000 1.016 295 F CA -0.771 57.001 58.000 -0.381 0.000 1.127 295 F CB 0.728 39.360 39.000 -0.612 0.000 1.735 295 F HN 0.131 nan 8.300 nan 0.000 0.540 296 H N -0.729 117.913 119.070 -0.715 0.000 2.990 296 H HA 0.637 5.193 4.556 0.000 0.000 0.343 296 H C -1.547 173.551 175.328 -0.385 0.000 1.270 296 H CA -0.923 54.880 56.048 -0.407 0.000 1.118 296 H CB 0.645 30.191 29.762 -0.361 0.000 1.861 296 H HN 0.578 nan 8.280 nan 0.000 0.544 297 V N -0.930 118.940 119.914 -0.074 0.000 3.155 297 V HA 0.637 4.757 4.120 0.000 0.000 0.313 297 V C -0.536 175.552 176.094 -0.010 0.000 1.162 297 V CA -1.256 61.006 62.300 -0.064 0.000 1.048 297 V CB 1.971 33.757 31.823 -0.062 0.000 1.092 297 V HN 0.639 nan 8.190 nan 0.000 0.447 298 L N 1.656 122.866 121.223 -0.023 0.000 2.309 298 L HA 0.799 5.139 4.340 0.000 0.000 0.282 298 L C -0.964 175.895 176.870 -0.018 0.000 1.036 298 L CA -0.816 54.020 54.840 -0.008 0.000 0.806 298 L CB 1.785 43.843 42.059 -0.001 0.000 1.220 298 L HN 0.597 nan 8.230 nan 0.000 0.429 299 V N 0.367 120.272 119.914 -0.014 0.000 2.569 299 V HA 0.236 4.356 4.120 0.000 0.000 0.301 299 V C -0.323 175.763 176.094 -0.013 0.000 1.044 299 V CA -0.694 61.599 62.300 -0.013 0.000 0.874 299 V CB 1.428 33.243 31.823 -0.013 0.000 1.002 299 V HN 0.853 nan 8.190 nan 0.000 0.424 300 D N 4.029 124.423 120.400 -0.009 0.000 2.735 300 D HA -0.147 4.493 4.640 0.000 0.000 0.235 300 D C 1.358 177.650 176.300 -0.014 0.000 1.175 300 D CA 2.086 56.078 54.000 -0.013 0.000 0.683 300 D CB -1.031 39.756 40.800 -0.021 0.000 1.008 300 D HN 1.866 nan 8.370 nan 0.000 0.416 301 G N 0.300 109.095 108.800 -0.009 0.000 2.180 301 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 301 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 301 G C 0.237 175.128 174.900 -0.015 0.000 0.989 301 G CA 0.979 46.074 45.100 -0.009 0.000 0.692 301 G HN 0.668 nan 8.290 nan 0.000 0.526 302 Q N -0.665 119.123 119.800 -0.019 0.000 2.413 302 Q HA 0.514 4.854 4.340 0.000 0.000 0.276 302 Q C -0.290 175.688 176.000 -0.036 0.000 1.099 302 Q CA -1.032 54.753 55.803 -0.030 0.000 0.814 302 Q CB 1.727 30.447 28.738 -0.030 0.000 1.379 302 Q HN 0.272 nan 8.270 nan 0.000 0.436 303 K N 0.812 121.172 120.400 -0.067 0.000 2.322 303 K HA 0.582 4.902 4.320 0.000 0.000 0.283 303 K C -0.862 175.691 176.600 -0.078 0.000 1.042 303 K CA -0.228 55.997 56.287 -0.103 0.000 0.958 303 K CB 0.892 33.231 32.500 -0.269 0.000 0.984 303 K HN 0.569 nan 8.250 nan 0.000 0.473 304 A N 4.788 127.586 122.820 -0.036 0.000 2.375 304 A HA 0.447 4.767 4.320 0.000 0.000 0.295 304 A C -2.537 175.054 177.584 0.011 0.000 1.066 304 A CA -1.674 50.354 52.037 -0.015 0.000 0.722 304 A CB 1.117 20.113 19.000 -0.008 0.000 1.206 304 A HN 0.443 nan 8.150 nan 0.000 0.435 305 P HA 0.331 nan 4.420 nan 0.000 0.274 305 P C -0.448 176.848 177.300 -0.007 0.000 1.231 305 P CA -0.063 63.052 63.100 0.024 0.000 0.790 305 P CB 0.839 32.555 31.700 0.027 0.000 0.951 306 I N 1.533 122.113 120.570 0.018 0.000 2.496 306 I HA 0.140 4.310 4.170 0.000 0.000 0.285 306 I C 0.561 176.631 176.117 -0.079 0.000 1.080 306 I CA -0.311 60.992 61.300 0.006 0.000 1.404 306 I CB 0.987 39.043 38.000 0.093 0.000 1.403 306 I HN 0.037 nan 8.210 nan 0.000 0.539 307 V N 6.272 126.078 119.914 -0.178 0.000 2.495 307 V HA 0.796 4.916 4.120 0.000 0.000 0.298 307 V C 0.470 176.421 176.094 -0.238 0.000 1.031 307 V CA 0.362 62.414 62.300 -0.414 0.000 0.871 307 V CB 1.109 32.544 31.823 -0.645 0.000 0.988 307 V HN 1.094 nan 8.190 nan 0.000 0.432 308 G N 6.120 114.847 108.800 -0.121 0.000 2.741 308 G HA2 -0.185 3.775 3.960 0.000 0.000 0.222 308 G HA3 -0.185 3.775 3.960 0.000 0.000 0.222 308 G C -0.302 174.612 174.900 0.023 0.000 1.364 308 G CA -0.430 44.688 45.100 0.030 0.000 0.866 308 G HN 0.785 nan 8.290 nan 0.000 0.555 309 R N -0.856 119.690 120.500 0.078 0.000 2.582 309 R HA 0.446 4.786 4.340 0.000 0.000 0.271 309 R C 0.729 177.123 176.300 0.156 0.000 1.078 309 R CA -0.347 55.819 56.100 0.110 0.000 1.127 309 R CB 0.456 30.865 30.300 0.182 0.000 1.038 309 R HN 0.444 nan 8.270 nan 0.000 0.500 310 I N 1.921 122.598 120.570 0.178 0.000 2.474 310 I HA 0.065 4.235 4.170 0.000 0.000 0.287 310 I C 0.420 176.743 176.117 0.342 0.000 1.048 310 I CA -0.374 61.070 61.300 0.241 0.000 1.383 310 I CB 0.927 39.078 38.000 0.252 0.000 1.412 310 I HN 0.559 nan 8.210 nan 0.000 0.531 311 C N 5.030 124.480 119.300 0.249 0.000 2.365 311 C HA 0.203 4.663 4.460 0.000 0.000 0.374 311 C C 1.938 176.740 174.990 -0.313 0.000 1.318 311 C CA -0.503 58.624 59.018 0.182 0.000 2.239 311 C CB 1.325 29.192 27.740 0.212 0.000 2.144 311 C HN 0.893 nan 8.230 nan 0.000 0.581 312 M N 0.876 120.114 119.600 -0.604 0.000 2.175 312 M HA -0.103 4.377 4.480 0.000 0.000 0.264 312 M C 0.662 176.690 176.300 -0.453 0.000 1.063 312 M CA 1.963 56.625 55.300 -1.063 0.000 1.119 312 M CB -0.076 32.164 32.600 -0.600 0.000 1.377 312 M HN 0.709 nan 8.290 nan 0.000 0.415 313 D N -0.843 119.433 120.400 -0.206 0.000 2.520 313 D HA 0.098 4.738 4.640 0.000 0.000 0.223 313 D C -0.146 176.128 176.300 -0.043 0.000 1.186 313 D CA 0.097 54.040 54.000 -0.095 0.000 0.821 313 D CB 0.510 41.277 40.800 -0.055 0.000 1.072 313 D HN 0.519 nan 8.370 nan 0.000 0.518 314 Q N 0.614 120.400 119.800 -0.023 0.000 2.435 314 Q HA 0.579 4.919 4.340 0.000 0.000 0.282 314 Q C -0.813 175.211 176.000 0.041 0.000 1.020 314 Q CA -0.930 54.878 55.803 0.007 0.000 0.820 314 Q CB 2.340 31.087 28.738 0.014 0.000 1.436 314 Q HN 0.160 nan 8.270 nan 0.000 0.395 315 C N -0.628 118.696 119.300 0.041 0.000 3.171 315 C HA 0.908 5.368 4.460 0.000 0.000 0.308 315 C C -0.784 174.223 174.990 0.029 0.000 1.334 315 C CA -0.848 58.208 59.018 0.063 0.000 1.473 315 C CB 1.058 28.876 27.740 0.130 0.000 1.866 315 C HN 0.900 nan 8.230 nan 0.000 0.465 316 M N 2.179 121.788 119.600 0.016 0.000 2.537 316 M HA 0.789 5.269 4.480 0.000 0.000 0.324 316 M C -0.259 176.018 176.300 -0.038 0.000 1.187 316 M CA -1.142 54.148 55.300 -0.016 0.000 0.993 316 M CB 1.269 33.846 32.600 -0.037 0.000 1.666 316 M HN 0.820 nan 8.290 nan 0.000 0.461 317 I N -1.632 118.911 120.570 -0.045 0.000 2.619 317 I HA 0.608 4.778 4.170 0.000 0.000 0.292 317 I C -0.469 175.616 176.117 -0.053 0.000 1.100 317 I CA -1.038 60.231 61.300 -0.051 0.000 1.043 317 I CB 2.001 39.990 38.000 -0.019 0.000 1.239 317 I HN 0.539 nan 8.210 nan 0.000 0.420 318 R N 5.317 125.773 120.500 -0.073 0.000 2.351 318 R HA 0.419 4.759 4.340 0.000 0.000 0.318 318 R C -0.865 175.453 176.300 0.029 0.000 1.055 318 R CA -0.312 55.780 56.100 -0.014 0.000 0.968 318 R CB 0.443 30.739 30.300 -0.006 0.000 0.974 318 R HN 0.697 nan 8.270 nan 0.000 0.439 319 L N 7.032 128.299 121.223 0.073 0.000 2.418 319 L HA 0.232 4.572 4.340 0.000 0.000 0.265 319 L C -0.798 176.114 176.870 0.070 0.000 1.143 319 L CA -1.763 53.120 54.840 0.071 0.000 0.809 319 L CB 0.937 43.056 42.059 0.100 0.000 1.124 319 L HN 0.517 nan 8.230 nan 0.000 0.456 320 P HA -0.064 nan 4.420 nan 0.000 0.218 320 P C 0.479 177.772 177.300 -0.012 0.000 1.148 320 P CA 1.010 64.113 63.100 0.006 0.000 0.822 320 P CB 0.457 32.144 31.700 -0.022 0.000 0.784 321 G N -0.876 107.871 108.800 -0.088 0.000 2.427 321 G HA2 0.301 4.261 3.960 0.000 0.000 0.306 321 G HA3 0.301 4.261 3.960 0.000 0.000 0.306 321 G C -3.194 171.328 174.900 -0.631 0.000 1.280 321 G CA -0.791 44.122 45.100 -0.312 0.000 0.837 321 G HN -0.227 nan 8.290 nan 0.000 0.482 322 P HA 0.185 nan 4.420 nan 0.000 0.257 322 P C -0.285 176.734 177.300 -0.467 0.000 1.227 322 P CA 0.334 62.751 63.100 -1.137 0.000 0.981 322 P CB 0.188 31.004 31.700 -1.474 0.000 1.044 323 L N 6.493 127.559 121.223 -0.261 0.000 2.379 323 L HA 0.435 4.775 4.340 0.000 0.000 0.269 323 L C -1.447 175.379 176.870 -0.074 0.000 1.084 323 L CA -2.346 52.416 54.840 -0.130 0.000 0.802 323 L CB 0.969 42.985 42.059 -0.072 0.000 1.175 323 L HN 0.218 nan 8.230 nan 0.000 0.448 324 P HA 0.063 nan 4.420 nan 0.000 0.272 324 P C -0.598 176.712 177.300 0.016 0.000 1.223 324 P CA -0.310 62.782 63.100 -0.013 0.000 0.784 324 P CB 0.976 32.667 31.700 -0.015 0.000 0.923 325 V N 1.746 121.683 119.914 0.038 0.000 2.637 325 V HA 0.356 4.476 4.120 0.000 0.000 0.296 325 V C 1.620 177.737 176.094 0.039 0.000 1.046 325 V CA 1.755 64.088 62.300 0.055 0.000 1.066 325 V CB -0.017 31.852 31.823 0.077 0.000 0.968 325 V HN 1.088 nan 8.190 nan 0.000 0.483 326 G N 3.442 112.270 108.800 0.046 0.000 2.179 326 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 326 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 326 G C 0.286 175.214 174.900 0.046 0.000 0.990 326 G CA -0.020 45.105 45.100 0.043 0.000 0.646 326 G HN 0.739 nan 8.290 nan 0.000 0.517 327 T N 1.840 116.417 114.554 0.038 0.000 2.853 327 T HA 0.350 4.701 4.350 0.000 0.000 0.298 327 T C 0.579 175.310 174.700 0.053 0.000 0.978 327 T CA 0.387 62.507 62.100 0.033 0.000 1.152 327 T CB 1.433 70.309 68.868 0.013 0.000 0.914 327 T HN 0.437 nan 8.240 nan 0.000 0.539 328 K N 2.890 123.329 120.400 0.066 0.000 2.412 328 K HA 0.250 4.570 4.320 0.000 0.000 0.281 328 K C -0.784 175.837 176.600 0.034 0.000 1.027 328 K CA -0.270 56.071 56.287 0.089 0.000 0.989 328 K CB 0.352 32.914 32.500 0.102 0.000 0.935 328 K HN 0.320 nan 8.250 nan 0.000 0.475 329 V N 3.559 123.476 119.914 0.006 0.000 2.513 329 V HA 0.252 4.372 4.120 0.000 0.000 0.299 329 V C -0.364 175.683 176.094 -0.080 0.000 1.035 329 V CA -0.678 61.596 62.300 -0.045 0.000 0.889 329 V CB 2.019 33.799 31.823 -0.071 0.000 0.988 329 V HN 0.832 nan 8.190 nan 0.000 0.440 330 T N 5.740 120.253 114.554 -0.068 0.000 2.792 330 T HA 0.434 4.784 4.350 0.000 0.000 0.280 330 T C 0.690 175.282 174.700 -0.180 0.000 0.990 330 T CA -0.436 61.601 62.100 -0.105 0.000 0.960 330 T CB 1.367 70.246 68.868 0.018 0.000 0.939 330 T HN 0.320 nan 8.240 nan 0.000 0.439 331 L N 2.541 123.578 121.223 -0.310 0.000 2.253 331 L HA 0.448 4.788 4.340 0.000 0.000 0.205 331 L C 0.469 177.317 176.870 -0.038 0.000 1.078 331 L CA 1.080 55.746 54.840 -0.290 0.000 0.805 331 L CB -0.146 41.476 42.059 -0.728 0.000 0.963 331 L HN 0.579 nan 8.230 nan 0.000 0.459 332 I N -0.530 119.958 120.570 -0.137 0.000 2.534 332 I HA 0.580 4.750 4.170 0.000 0.000 0.286 332 I C 0.101 176.125 176.117 -0.155 0.000 1.094 332 I CA -0.341 60.944 61.300 -0.025 0.000 1.055 332 I CB 1.813 39.857 38.000 0.072 0.000 1.225 332 I HN 0.159 nan 8.210 nan 0.000 0.435 333 G N 5.057 113.821 108.800 -0.061 0.000 2.340 333 G HA2 0.103 4.063 3.960 0.000 0.000 0.282 333 G HA3 0.103 4.063 3.960 0.000 0.000 0.282 333 G C -1.859 173.045 174.900 0.006 0.000 1.312 333 G CA -0.990 44.080 45.100 -0.050 0.000 0.942 333 G HN 0.573 nan 8.290 nan 0.000 0.495 334 R N 0.026 120.544 120.500 0.030 0.000 2.532 334 R HA 0.686 5.026 4.340 0.000 0.000 0.295 334 R C -0.894 175.429 176.300 0.038 0.000 0.968 334 R CA -0.508 55.611 56.100 0.032 0.000 0.916 334 R CB 1.283 31.599 30.300 0.027 0.000 1.124 334 R HN 0.512 nan 8.270 nan 0.000 0.463 335 Q N 2.286 122.101 119.800 0.025 0.000 2.414 335 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 335 Q C -0.213 175.793 176.000 0.010 0.000 0.974 335 Q CA 0.158 55.973 55.803 0.019 0.000 0.723 335 Q CB 2.002 30.749 28.738 0.016 0.000 1.281 335 Q HN 1.043 nan 8.270 nan 0.000 0.470 336 G N 3.113 111.917 108.800 0.008 0.000 2.557 336 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 336 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 336 G C 0.317 175.220 174.900 0.006 0.000 1.162 336 G CA 0.490 45.593 45.100 0.004 0.000 0.964 336 G HN 0.634 nan 8.290 nan 0.000 0.541 337 D N 1.855 122.258 120.400 0.004 0.000 2.327 337 D HA 0.155 4.795 4.640 0.000 0.000 0.205 337 D C 0.965 177.270 176.300 0.009 0.000 0.989 337 D CA 0.609 54.612 54.000 0.005 0.000 0.873 337 D CB 0.098 40.899 40.800 0.001 0.000 0.955 337 D HN 0.485 nan 8.370 nan 0.000 0.515 338 E N 0.785 120.989 120.200 0.008 0.000 2.343 338 E HA 0.318 4.668 4.350 0.000 0.000 0.269 338 E C -0.362 176.253 176.600 0.026 0.000 1.047 338 E CA -0.316 56.092 56.400 0.013 0.000 0.874 338 E CB 2.793 32.495 29.700 0.004 0.000 1.033 338 E HN -0.176 nan 8.360 nan 0.000 0.409 339 V N 3.563 123.501 119.914 0.040 0.000 2.932 339 V HA 0.468 4.588 4.120 0.000 0.000 0.307 339 V C -1.332 174.808 176.094 0.077 0.000 1.147 339 V CA -0.651 61.679 62.300 0.050 0.000 0.951 339 V CB 1.874 33.724 31.823 0.046 0.000 1.031 339 V HN 0.533 nan 8.190 nan 0.000 0.426 340 I N 5.615 126.235 120.570 0.082 0.000 2.418 340 I HA 0.549 4.719 4.170 0.000 0.000 0.287 340 I C 0.126 176.317 176.117 0.124 0.000 1.008 340 I CA -0.305 61.073 61.300 0.131 0.000 1.104 340 I CB 2.229 40.309 38.000 0.133 0.000 1.264 340 I HN 0.773 nan 8.210 nan 0.000 0.438 341 S N 5.186 120.967 115.700 0.135 0.000 2.718 341 S HA 0.557 5.027 4.470 0.000 0.000 0.300 341 S C 0.939 175.603 174.600 0.107 0.000 1.117 341 S CA -0.801 57.463 58.200 0.106 0.000 1.002 341 S CB 1.941 65.193 63.200 0.086 0.000 1.092 341 S HN 0.561 nan 8.310 nan 0.000 0.542 342 I N 0.763 121.382 120.570 0.081 0.000 2.361 342 I HA -0.168 4.002 4.170 0.000 0.000 0.251 342 I C 1.657 177.785 176.117 0.019 0.000 1.133 342 I CA 1.236 62.563 61.300 0.045 0.000 1.413 342 I CB -0.331 37.682 38.000 0.021 0.000 1.073 342 I HN 0.653 nan 8.210 nan 0.000 0.424 343 D N 0.829 121.249 120.400 0.033 0.000 2.144 343 D HA -0.179 4.461 4.640 0.000 0.000 0.199 343 D C 1.709 178.027 176.300 0.030 0.000 0.984 343 D CA 1.192 55.207 54.000 0.026 0.000 0.834 343 D CB -0.291 40.530 40.800 0.035 0.000 0.955 343 D HN 0.344 nan 8.370 nan 0.000 0.465 344 D N 0.151 120.594 120.400 0.072 0.000 2.117 344 D HA -0.095 4.545 4.640 0.000 0.000 0.197 344 D C 2.314 178.588 176.300 -0.045 0.000 0.987 344 D CA 0.463 54.534 54.000 0.118 0.000 0.829 344 D CB -0.186 40.776 40.800 0.269 0.000 0.961 344 D HN 0.104 nan 8.370 nan 0.000 0.460 345 V N 1.501 121.349 119.914 -0.110 0.000 2.427 345 V HA -0.178 3.942 4.120 0.000 0.000 0.248 345 V C 2.559 178.467 176.094 -0.310 0.000 1.051 345 V CA 1.594 63.651 62.300 -0.405 0.000 1.048 345 V CB -0.784 30.900 31.823 -0.231 0.000 0.666 345 V HN 0.157 nan 8.190 nan 0.000 0.456 346 A N 0.210 122.939 122.820 -0.153 0.000 1.902 346 A HA -0.255 4.065 4.320 0.000 0.000 0.217 346 A C 2.447 179.966 177.584 -0.107 0.000 1.181 346 A CA 2.006 53.975 52.037 -0.112 0.000 0.623 346 A CB -0.591 18.379 19.000 -0.050 0.000 0.818 346 A HN 0.449 nan 8.150 nan 0.000 0.443 347 R N -1.454 118.998 120.500 -0.081 0.000 2.096 347 R HA -0.199 4.141 4.340 0.000 0.000 0.235 347 R C 1.984 178.209 176.300 -0.124 0.000 1.127 347 R CA 1.999 58.059 56.100 -0.067 0.000 0.968 347 R CB -0.431 29.863 30.300 -0.010 0.000 0.861 347 R HN 0.706 nan 8.270 nan 0.000 0.440 348 H N -0.245 118.679 119.070 -0.243 0.000 2.462 348 H HA 0.080 4.636 4.556 0.000 0.000 0.292 348 H C 1.756 176.929 175.328 -0.259 0.000 1.049 348 H CA 1.201 57.082 56.048 -0.279 0.000 1.334 348 H CB 0.196 29.613 29.762 -0.573 0.000 1.404 348 H HN 0.124 nan 8.280 nan 0.000 0.544 349 L N 0.032 121.138 121.223 -0.194 0.000 2.492 349 L HA 0.002 4.342 4.340 0.000 0.000 0.223 349 L C 0.168 176.954 176.870 -0.140 0.000 1.132 349 L CA 0.484 55.215 54.840 -0.183 0.000 0.850 349 L CB 0.095 42.027 42.059 -0.211 0.000 0.966 349 L HN 0.334 nan 8.230 nan 0.000 0.454 350 E N 0.797 120.918 120.200 -0.133 0.000 2.320 350 E HA -0.178 4.172 4.350 0.000 0.000 0.234 350 E C -0.187 176.363 176.600 -0.082 0.000 1.183 350 E CA 0.522 56.861 56.400 -0.103 0.000 0.713 350 E CB -1.676 27.964 29.700 -0.100 0.000 1.226 350 E HN 0.546 nan 8.360 nan 0.000 0.382 351 T N -1.805 112.703 114.554 -0.078 0.000 2.773 351 T HA 0.752 5.102 4.350 0.000 0.000 0.278 351 T C 0.753 175.438 174.700 -0.026 0.000 1.011 351 T CA -0.950 61.115 62.100 -0.057 0.000 1.014 351 T CB 1.450 70.282 68.868 -0.061 0.000 1.293 351 T HN 0.295 nan 8.240 nan 0.000 0.554 352 I N -0.030 120.543 120.570 0.005 0.000 2.834 352 I HA 0.426 4.596 4.170 0.000 0.000 0.305 352 I C 1.092 177.272 176.117 0.105 0.000 1.008 352 I CA -1.099 60.249 61.300 0.079 0.000 1.273 352 I CB 0.657 38.730 38.000 0.121 0.000 1.432 352 I HN 0.680 nan 8.210 nan 0.000 0.557 353 N N 2.279 121.051 118.700 0.120 0.000 2.223 353 N HA -0.251 4.489 4.740 0.000 0.000 0.185 353 N C 1.317 176.854 175.510 0.044 0.000 1.016 353 N CA 1.503 54.577 53.050 0.040 0.000 0.863 353 N CB -0.966 37.514 38.487 -0.011 0.000 0.983 353 N HN 0.776 nan 8.380 nan 0.000 0.429 354 Y N 0.818 121.104 120.300 -0.023 0.000 2.193 354 Y HA -0.152 4.398 4.550 0.000 0.000 0.285 354 Y C 2.491 178.322 175.900 -0.114 0.000 1.166 354 Y CA 1.455 59.526 58.100 -0.049 0.000 1.181 354 Y CB -0.552 37.862 38.460 -0.075 0.000 0.976 354 Y HN 0.294 nan 8.280 nan 0.000 0.520 355 E N -0.208 120.042 120.200 0.083 0.000 2.358 355 E HA -0.079 4.271 4.350 0.000 0.000 0.195 355 E C 1.906 178.467 176.600 -0.065 0.000 1.010 355 E CA 0.514 56.903 56.400 -0.019 0.000 0.856 355 E CB 0.083 29.762 29.700 -0.034 0.000 0.795 355 E HN 0.282 nan 8.360 nan 0.000 0.504 356 V N 1.891 121.756 119.914 -0.081 0.000 2.273 356 V HA -0.104 4.016 4.120 0.000 0.000 0.242 356 V C -0.847 175.119 176.094 -0.213 0.000 1.035 356 V CA 1.712 63.938 62.300 -0.123 0.000 1.013 356 V CB -1.217 30.541 31.823 -0.110 0.000 0.652 356 V HN 0.309 nan 8.190 nan 0.000 0.452 357 P HA -0.121 nan 4.420 nan 0.000 0.218 357 P C 1.755 178.840 177.300 -0.358 0.000 1.149 357 P CA 1.395 64.084 63.100 -0.683 0.000 0.817 357 P CB -0.282 30.814 31.700 -1.006 0.000 0.785 358 C N -0.413 118.770 119.300 -0.194 0.000 2.410 358 C HA -0.064 4.397 4.460 0.000 0.000 0.281 358 C C 2.586 177.543 174.990 -0.055 0.000 1.318 358 C CA 1.712 60.671 59.018 -0.100 0.000 1.776 358 C CB -2.008 25.680 27.740 -0.086 0.000 1.942 358 C HN 0.323 nan 8.230 nan 0.000 0.508 359 T N 0.321 114.839 114.554 -0.061 0.000 3.065 359 T HA 0.183 4.533 4.350 0.000 0.000 0.252 359 T C 0.563 175.274 174.700 0.018 0.000 1.099 359 T CA 0.269 62.362 62.100 -0.012 0.000 1.063 359 T CB -0.077 68.778 68.868 -0.021 0.000 0.948 359 T HN 0.180 nan 8.240 nan 0.000 0.506 360 I N 4.220 124.786 120.570 -0.005 0.000 2.505 360 I HA 0.127 4.297 4.170 0.000 0.000 0.287 360 I C 1.216 177.360 176.117 0.045 0.000 1.104 360 I CA -0.333 60.997 61.300 0.051 0.000 1.387 360 I CB -0.561 37.498 38.000 0.099 0.000 1.404 360 I HN 0.228 nan 8.210 nan 0.000 0.528 361 S N 7.110 122.825 115.700 0.026 0.000 2.641 361 S HA 0.127 4.597 4.470 0.000 0.000 0.261 361 S C 1.389 175.948 174.600 -0.067 0.000 1.257 361 S CA -0.327 57.883 58.200 0.018 0.000 0.983 361 S CB 0.431 63.626 63.200 -0.008 0.000 0.990 361 S HN 0.563 nan 8.310 nan 0.000 0.572 362 Y N -0.219 120.114 120.300 0.056 0.000 2.241 362 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 362 Y C 2.344 178.271 175.900 0.045 0.000 1.166 362 Y CA 1.410 59.543 58.100 0.054 0.000 1.203 362 Y CB -0.743 37.751 38.460 0.056 0.000 0.977 362 Y HN 0.583 nan 8.280 nan 0.000 0.529 363 R N 0.543 120.397 120.500 -1.077 0.000 2.159 363 R HA -0.001 4.339 4.340 0.000 0.000 0.237 363 R C -0.240 175.892 176.300 -0.280 0.000 1.131 363 R CA 0.844 56.536 56.100 -0.680 0.000 0.982 363 R CB -0.157 29.753 30.300 -0.651 0.000 0.868 363 R HN 0.225 nan 8.270 nan 0.000 0.453 364 V N 3.012 122.795 119.914 -0.219 0.000 2.383 364 V HA 0.214 4.334 4.120 0.000 0.000 0.275 364 V C -2.163 173.838 176.094 -0.155 0.000 1.036 364 V CA -2.155 60.056 62.300 -0.149 0.000 0.889 364 V CB 1.427 33.186 31.823 -0.106 0.000 0.985 364 V HN 0.057 nan 8.190 nan 0.000 0.459 365 P HA 0.243 nan 4.420 nan 0.000 0.267 365 P C -0.653 176.468 177.300 -0.298 0.000 1.200 365 P CA -0.327 62.583 63.100 -0.316 0.000 0.772 365 P CB 0.513 31.797 31.700 -0.694 0.000 0.855 366 R N 2.341 122.680 120.500 -0.269 0.000 2.393 366 R HA 0.549 4.889 4.340 0.000 0.000 0.310 366 R C -0.372 175.590 176.300 -0.563 0.000 0.968 366 R CA -0.383 55.456 56.100 -0.436 0.000 0.867 366 R CB 0.567 30.563 30.300 -0.507 0.000 1.124 366 R HN 0.454 nan 8.270 nan 0.000 0.450 367 I N 4.242 124.512 120.570 -0.500 0.000 2.362 367 I HA 0.351 4.521 4.170 0.000 0.000 0.289 367 I C -0.651 175.178 176.117 -0.479 0.000 0.994 367 I CA -0.654 60.424 61.300 -0.371 0.000 1.158 367 I CB 1.014 38.921 38.000 -0.156 0.000 1.315 367 I HN 0.345 nan 8.210 nan 0.000 0.451 368 F N 5.684 125.532 119.950 -0.170 0.000 2.408 368 F HA 0.487 5.014 4.527 0.000 0.000 0.344 368 F C -0.231 175.395 175.800 -0.290 0.000 1.112 368 F CA -0.393 57.553 58.000 -0.089 0.000 1.096 368 F CB 0.943 39.923 39.000 -0.034 0.000 1.129 368 F HN 0.177 nan 8.300 nan 0.000 0.486 369 F N 2.398 122.463 119.950 0.191 0.000 2.458 369 F HA 0.714 5.241 4.527 0.000 0.000 0.336 369 F C -0.063 175.780 175.800 0.072 0.000 1.114 369 F CA -0.822 57.243 58.000 0.108 0.000 0.987 369 F CB 1.959 41.003 39.000 0.075 0.000 1.130 369 F HN 0.293 nan 8.300 nan 0.000 0.458 370 R N 0.659 121.263 120.500 0.174 0.000 2.626 370 R HA 0.417 4.757 4.340 0.000 0.000 0.274 370 R C -1.007 175.283 176.300 -0.016 0.000 1.031 370 R CA -1.029 55.059 56.100 -0.020 0.000 0.898 370 R CB 0.506 30.744 30.300 -0.103 0.000 1.222 370 R HN 0.731 nan 8.270 nan 0.000 0.455 371 H N 3.513 122.627 119.070 0.074 0.000 2.626 371 H HA -0.213 4.343 4.556 0.000 0.000 0.317 371 H C -0.357 175.017 175.328 0.077 0.000 1.140 371 H CA 1.253 57.327 56.048 0.044 0.000 1.134 371 H CB -0.865 28.903 29.762 0.010 0.000 1.486 371 H HN 0.749 nan 8.280 nan 0.000 0.417 372 K N -2.014 118.491 120.400 0.174 0.000 3.274 372 K HA -0.302 4.019 4.320 0.000 0.000 0.305 372 K C 0.304 177.056 176.600 0.254 0.000 1.225 372 K CA 1.608 57.995 56.287 0.166 0.000 0.904 372 K CB -0.822 31.736 32.500 0.097 0.000 1.227 372 K HN 0.762 nan 8.250 nan 0.000 0.453 373 R N 0.215 120.885 120.500 0.284 0.000 2.803 373 R HA 0.547 4.887 4.340 0.000 0.000 0.276 373 R C -0.251 176.138 176.300 0.149 0.000 0.978 373 R CA -1.039 55.208 56.100 0.245 0.000 0.939 373 R CB 1.120 31.499 30.300 0.133 0.000 1.179 373 R HN -0.023 nan 8.270 nan 0.000 0.472 374 I N 2.845 123.367 120.570 -0.079 0.000 2.668 374 I HA -0.084 4.086 4.170 0.000 0.000 0.285 374 I C 1.340 177.360 176.117 -0.160 0.000 1.168 374 I CA 0.312 61.374 61.300 -0.396 0.000 1.424 374 I CB 0.769 38.534 38.000 -0.392 0.000 1.377 374 I HN 0.692 nan 8.210 nan 0.000 0.560 375 M N 5.371 124.889 119.600 -0.135 0.000 2.557 375 M HA 0.119 4.599 4.480 0.000 0.000 0.262 375 M C 0.044 176.337 176.300 -0.012 0.000 1.168 375 M CA 1.103 56.382 55.300 -0.034 0.000 1.194 375 M CB 0.630 33.233 32.600 0.005 0.000 1.311 375 M HN 0.699 nan 8.290 nan 0.000 0.489 376 E N -0.906 119.322 120.200 0.047 0.000 2.401 376 E HA 0.462 4.813 4.350 0.000 0.000 0.280 376 E C -1.431 175.276 176.600 0.177 0.000 1.039 376 E CA -1.016 55.440 56.400 0.093 0.000 0.814 376 E CB 1.936 31.689 29.700 0.087 0.000 1.275 376 E HN -0.040 nan 8.360 nan 0.000 0.448 377 V N 0.997 120.982 119.914 0.118 0.000 2.547 377 V HA 0.596 4.716 4.120 0.000 0.000 0.299 377 V C -0.252 175.930 176.094 0.146 0.000 1.040 377 V CA -0.758 61.599 62.300 0.095 0.000 0.913 377 V CB 1.576 33.451 31.823 0.086 0.000 0.992 377 V HN 0.687 nan 8.190 nan 0.000 0.449 378 R N 3.244 123.822 120.500 0.130 0.000 2.467 378 R HA 0.363 4.703 4.340 0.000 0.000 0.299 378 R C -1.059 175.275 176.300 0.057 0.000 1.120 378 R CA -0.443 55.749 56.100 0.153 0.000 0.940 378 R CB 0.742 31.242 30.300 0.334 0.000 1.161 378 R HN 0.754 nan 8.270 nan 0.000 0.506 379 N N 2.921 121.656 118.700 0.059 0.000 2.437 379 N HA 0.234 4.975 4.740 0.000 0.000 0.259 379 N C 0.344 175.908 175.510 0.089 0.000 0.983 379 N CA -0.101 52.976 53.050 0.044 0.000 0.937 379 N CB 1.963 40.497 38.487 0.077 0.000 1.122 379 N HN 0.663 nan 8.380 nan 0.000 0.499 380 A N 3.774 126.658 122.820 0.106 0.000 2.014 380 A HA -0.029 4.292 4.320 0.000 0.000 0.218 380 A C 1.485 179.178 177.584 0.181 0.000 1.163 380 A CA 0.880 53.012 52.037 0.158 0.000 0.652 380 A CB -0.575 18.558 19.000 0.221 0.000 0.808 380 A HN 0.796 nan 8.150 nan 0.000 0.449 381 I N -2.257 118.427 120.570 0.190 0.000 3.858 381 I HA 0.395 4.565 4.170 0.000 0.000 0.325 381 I C 0.850 177.050 176.117 0.139 0.000 1.403 381 I CA -0.304 61.106 61.300 0.183 0.000 1.169 381 I CB -0.429 37.700 38.000 0.216 0.000 1.077 381 I HN 0.050 nan 8.210 nan 0.000 0.403 382 G N 1.050 109.925 108.800 0.125 0.000 2.537 382 G HA2 0.634 4.594 3.960 0.000 0.000 0.273 382 G HA3 0.634 4.594 3.960 0.000 0.000 0.273 382 G C 0.175 175.134 174.900 0.098 0.000 1.189 382 G CA -0.067 45.103 45.100 0.117 0.000 0.881 382 G HN 0.467 nan 8.290 nan 0.000 0.535 383 A N 0.000 122.878 122.820 0.097 0.000 2.254 383 A HA 0.000 4.320 4.320 0.000 0.000 0.244 383 A CA 0.000 52.084 52.037 0.078 0.000 0.836 383 A CB 0.000 19.050 19.000 0.083 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486