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 1ftx_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD 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 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 0.000 175.539 175.510 0.048 0.000 1.280 2 N CA 0.000 53.083 53.050 0.055 0.000 0.885 2 N CB 0.000 38.536 38.487 0.081 0.000 1.341 3 D N -0.073 120.357 120.400 0.049 0.000 2.552 3 D HA 0.708 5.348 4.640 0.000 0.000 0.239 3 D C -1.144 175.168 176.300 0.021 0.000 1.139 3 D CA -0.041 53.939 54.000 -0.034 0.000 0.914 3 D CB 1.559 42.276 40.800 -0.139 0.000 1.461 3 D HN 0.317 nan 8.370 nan 0.000 0.462 4 F N -1.143 118.593 119.950 -0.356 0.000 2.613 4 F HA 0.550 5.077 4.527 0.000 0.000 0.310 4 F C -0.484 174.996 175.800 -0.533 0.000 1.085 4 F CA -0.754 57.062 58.000 -0.306 0.000 0.945 4 F CB 1.361 40.283 39.000 -0.131 0.000 1.298 4 F HN 0.265 nan 8.300 nan 0.000 0.455 5 H N 0.117 119.249 119.070 0.102 0.000 2.510 5 H HA 0.397 4.953 4.556 0.000 0.000 0.266 5 H C -0.470 174.895 175.328 0.062 0.000 1.146 5 H CA -0.367 55.676 56.048 -0.008 0.000 0.993 5 H CB 0.512 30.267 29.762 -0.011 0.000 1.727 5 H HN 0.586 nan 8.280 nan 0.000 0.590 6 R N 0.646 121.298 120.500 0.254 0.000 2.686 6 R HA 0.184 4.524 4.340 0.000 0.000 0.283 6 R C -1.186 175.307 176.300 0.323 0.000 0.978 6 R CA -0.718 55.517 56.100 0.225 0.000 0.897 6 R CB 1.157 31.569 30.300 0.186 0.000 1.192 6 R HN 0.081 nan 8.270 nan 0.000 0.457 7 D N 3.155 123.707 120.400 0.253 0.000 2.934 7 D HA 0.126 4.767 4.640 0.000 0.000 0.237 7 D C -0.878 175.735 176.300 0.521 0.000 1.158 7 D CA 0.563 54.787 54.000 0.374 0.000 0.971 7 D CB 0.711 41.661 40.800 0.250 0.000 1.123 7 D HN 0.366 nan 8.370 nan 0.000 0.467 8 T N 0.975 115.851 114.554 0.537 0.000 3.011 8 T HA 0.485 4.835 4.350 0.000 0.000 0.303 8 T C -0.891 173.986 174.700 0.296 0.000 0.997 8 T CA -0.896 61.372 62.100 0.280 0.000 1.007 8 T CB 1.112 70.007 68.868 0.046 0.000 1.017 8 T HN 0.344 nan 8.240 nan 0.000 0.443 9 W N 1.906 123.108 121.300 -0.163 0.000 3.146 9 W HA 0.846 5.506 4.660 0.000 0.000 0.319 9 W C -1.667 174.707 176.519 -0.242 0.000 1.258 9 W CA -1.410 55.746 57.345 -0.315 0.000 1.189 9 W CB 0.704 29.896 29.460 -0.446 0.000 1.412 9 W HN 0.754 nan 8.180 nan 0.000 0.567 10 A N 1.365 124.017 122.820 -0.280 0.000 2.340 10 A HA 0.784 5.104 4.320 0.000 0.000 0.331 10 A C -0.979 176.394 177.584 -0.351 0.000 1.140 10 A CA -0.865 50.852 52.037 -0.534 0.000 0.801 10 A CB 1.344 19.930 19.000 -0.689 0.000 1.234 10 A HN 0.663 nan 8.150 nan 0.000 0.469 11 E N 0.719 120.694 120.200 -0.376 0.000 2.187 11 E HA 0.505 4.855 4.350 0.000 0.000 0.268 11 E C -1.460 175.021 176.600 -0.199 0.000 0.896 11 E CA -0.746 55.617 56.400 -0.062 0.000 0.766 11 E CB 2.336 32.178 29.700 0.237 0.000 1.142 11 E HN 0.313 nan 8.360 nan 0.000 0.408 12 V N 2.738 122.614 119.914 -0.063 0.000 2.357 12 V HA 0.097 4.217 4.120 0.000 0.000 0.284 12 V C -0.391 175.878 176.094 0.292 0.000 1.018 12 V CA -0.759 61.604 62.300 0.105 0.000 0.841 12 V CB 1.492 33.416 31.823 0.168 0.000 0.991 12 V HN 0.637 nan 8.190 nan 0.000 0.437 13 D N 4.539 125.087 120.400 0.247 0.000 2.422 13 D HA 0.229 4.869 4.640 0.000 0.000 0.227 13 D C 1.007 177.448 176.300 0.236 0.000 1.190 13 D CA -0.030 54.104 54.000 0.224 0.000 0.905 13 D CB 1.135 42.001 40.800 0.110 0.000 1.034 13 D HN 0.461 nan 8.370 nan 0.000 0.507 14 L N 2.466 123.843 121.223 0.256 0.000 2.275 14 L HA -0.104 4.236 4.340 0.000 0.000 0.215 14 L C 1.491 178.441 176.870 0.133 0.000 1.119 14 L CA 0.563 55.520 54.840 0.195 0.000 0.790 14 L CB -0.017 42.141 42.059 0.166 0.000 0.919 14 L HN 0.291 nan 8.230 nan 0.000 0.443 15 D N 0.517 120.979 120.400 0.104 0.000 2.144 15 D HA -0.137 4.503 4.640 0.000 0.000 0.200 15 D C 2.256 178.636 176.300 0.133 0.000 0.978 15 D CA 1.411 55.458 54.000 0.079 0.000 0.833 15 D CB 0.078 40.909 40.800 0.052 0.000 0.961 15 D HN 0.305 nan 8.370 nan 0.000 0.470 16 A N 0.909 123.803 122.820 0.124 0.000 1.877 16 A HA -0.130 4.190 4.320 0.000 0.000 0.216 16 A C 2.375 180.025 177.584 0.110 0.000 1.186 16 A CA 0.844 52.951 52.037 0.117 0.000 0.620 16 A CB -0.729 18.342 19.000 0.118 0.000 0.822 16 A HN 0.174 nan 8.150 nan 0.000 0.443 17 I N -2.013 118.622 120.570 0.108 0.000 2.208 17 I HA -0.283 3.887 4.170 0.000 0.000 0.245 17 I C 2.463 178.609 176.117 0.049 0.000 1.097 17 I CA 1.813 63.139 61.300 0.043 0.000 1.363 17 I CB -0.399 37.623 38.000 0.036 0.000 1.051 17 I HN 0.548 nan 8.210 nan 0.000 0.413 18 Y N 1.987 122.283 120.300 -0.007 0.000 2.181 18 Y HA -0.319 4.231 4.550 0.000 0.000 0.288 18 Y C 2.191 178.077 175.900 -0.023 0.000 1.146 18 Y CA 1.924 60.012 58.100 -0.019 0.000 1.164 18 Y CB -0.204 38.242 38.460 -0.023 0.000 0.982 18 Y HN 0.199 nan 8.280 nan 0.000 0.515 19 D N -0.225 120.252 120.400 0.128 0.000 2.097 19 D HA -0.184 4.456 4.640 0.000 0.000 0.195 19 D C 1.758 178.014 176.300 -0.072 0.000 0.989 19 D CA 1.388 55.407 54.000 0.033 0.000 0.827 19 D CB -0.474 40.377 40.800 0.086 0.000 0.966 19 D HN 0.412 nan 8.370 nan 0.000 0.456 20 N N 0.389 119.103 118.700 0.023 0.000 2.104 20 N HA -0.108 4.632 4.740 0.000 0.000 0.190 20 N C 2.015 177.582 175.510 0.095 0.000 1.024 20 N CA 0.587 53.721 53.050 0.140 0.000 0.853 20 N CB -0.458 38.137 38.487 0.181 0.000 1.008 20 N HN 0.120 nan 8.380 nan 0.000 0.424 21 V N 1.388 121.292 119.914 -0.017 0.000 2.453 21 V HA -0.114 4.006 4.120 0.000 0.000 0.247 21 V C 2.337 178.253 176.094 -0.297 0.000 1.048 21 V CA 1.264 63.494 62.300 -0.117 0.000 1.049 21 V CB -0.433 31.305 31.823 -0.142 0.000 0.672 21 V HN 0.338 nan 8.190 nan 0.000 0.457 22 E N 0.326 120.291 120.200 -0.392 0.000 2.150 22 E HA -0.214 4.136 4.350 0.000 0.000 0.193 22 E C 1.954 178.343 176.600 -0.352 0.000 0.985 22 E CA 0.964 57.122 56.400 -0.403 0.000 0.814 22 E CB -0.005 29.405 29.700 -0.482 0.000 0.752 22 E HN 0.564 nan 8.360 nan 0.000 0.466 23 N N 0.763 119.181 118.700 -0.470 0.000 2.244 23 N HA -0.138 4.602 4.740 0.000 0.000 0.183 23 N C 1.854 177.018 175.510 -0.576 0.000 1.016 23 N CA 0.494 53.110 53.050 -0.722 0.000 0.866 23 N CB -0.171 37.381 38.487 -1.558 0.000 0.980 23 N HN 0.194 nan 8.380 nan 0.000 0.430 24 L N 1.531 122.506 121.223 -0.413 0.000 2.027 24 L HA -0.045 4.295 4.340 0.000 0.000 0.206 24 L C 2.360 179.091 176.870 -0.231 0.000 1.074 24 L CA 1.464 56.149 54.840 -0.258 0.000 0.745 24 L CB -0.512 41.199 42.059 -0.581 0.000 0.898 24 L HN -0.081 nan 8.230 nan 0.000 0.433 25 R N -0.190 120.161 120.500 -0.248 0.000 2.117 25 R HA -0.204 4.136 4.340 0.000 0.000 0.243 25 R C 2.316 178.536 176.300 -0.134 0.000 1.143 25 R CA 1.740 57.733 56.100 -0.177 0.000 0.968 25 R CB -0.364 29.830 30.300 -0.178 0.000 0.863 25 R HN 0.269 nan 8.270 nan 0.000 0.444 26 R N -0.584 119.825 120.500 -0.152 0.000 2.062 26 R HA -0.007 4.333 4.340 0.000 0.000 0.229 26 R C 2.150 178.405 176.300 -0.075 0.000 1.128 26 R CA 1.342 57.376 56.100 -0.109 0.000 0.960 26 R CB -0.698 29.524 30.300 -0.129 0.000 0.855 26 R HN 0.230 nan 8.270 nan 0.000 0.432 27 L N 0.570 121.752 121.223 -0.069 0.000 2.012 27 L HA -0.057 4.283 4.340 0.000 0.000 0.210 27 L C 0.239 177.097 176.870 -0.021 0.000 1.073 27 L CA 1.618 56.449 54.840 -0.015 0.000 0.748 27 L CB -0.290 41.800 42.059 0.051 0.000 0.891 27 L HN 0.036 nan 8.230 nan 0.000 0.431 28 L N 0.134 121.332 121.223 -0.043 0.000 2.464 28 L HA 0.230 4.570 4.340 0.000 0.000 0.264 28 L C -1.897 174.954 176.870 -0.032 0.000 1.199 28 L CA -1.959 52.862 54.840 -0.032 0.000 0.818 28 L CB -0.482 41.549 42.059 -0.046 0.000 1.102 28 L HN -0.025 nan 8.230 nan 0.000 0.473 29 P HA 0.003 nan 4.420 nan 0.000 0.271 29 P C 0.069 177.345 177.300 -0.040 0.000 1.216 29 P CA -0.177 62.907 63.100 -0.026 0.000 0.776 29 P CB 0.562 32.250 31.700 -0.020 0.000 0.881 30 D N 1.739 122.118 120.400 -0.036 0.000 2.228 30 D HA -0.187 4.453 4.640 0.000 0.000 0.203 30 D C 0.948 177.214 176.300 -0.056 0.000 0.988 30 D CA 1.172 55.150 54.000 -0.037 0.000 0.864 30 D CB -0.051 40.735 40.800 -0.023 0.000 0.928 30 D HN 0.504 nan 8.370 nan 0.000 0.469 31 D N -1.063 119.293 120.400 -0.072 0.000 2.349 31 D HA -0.060 4.580 4.640 0.000 0.000 0.224 31 D C -0.051 176.100 176.300 -0.249 0.000 1.029 31 D CA 0.190 54.115 54.000 -0.124 0.000 0.879 31 D CB -0.159 40.596 40.800 -0.075 0.000 0.906 31 D HN -0.030 nan 8.370 nan 0.000 0.528 32 T N 1.773 116.218 114.554 -0.182 0.000 2.743 32 T HA 0.171 4.521 4.350 0.000 0.000 0.292 32 T C -0.075 174.530 174.700 -0.158 0.000 0.972 32 T CA -0.595 61.398 62.100 -0.177 0.000 0.967 32 T CB 1.114 69.958 68.868 -0.040 0.000 0.926 32 T HN 0.127 nan 8.240 nan 0.000 0.459 33 H N 2.262 121.339 119.070 0.013 0.000 2.603 33 H HA 0.423 4.979 4.556 0.000 0.000 0.370 33 H C 0.113 175.422 175.328 -0.033 0.000 1.225 33 H CA -0.670 55.366 56.048 -0.019 0.000 1.410 33 H CB 0.877 30.624 29.762 -0.026 0.000 1.495 33 H HN 0.470 nan 8.280 nan 0.000 0.602 34 I N 2.235 122.855 120.570 0.083 0.000 2.389 34 I HA 0.190 4.360 4.170 0.000 0.000 0.288 34 I C 0.172 176.285 176.117 -0.007 0.000 0.999 34 I CA -0.355 60.948 61.300 0.005 0.000 1.129 34 I CB 1.425 39.384 38.000 -0.068 0.000 1.288 34 I HN 0.263 nan 8.210 nan 0.000 0.444 35 M N 6.596 126.191 119.600 -0.007 0.000 2.101 35 M HA 0.628 5.108 4.480 0.000 0.000 0.340 35 M C -0.596 175.707 176.300 0.006 0.000 1.057 35 M CA -0.425 54.847 55.300 -0.046 0.000 0.984 35 M CB 1.158 33.684 32.600 -0.122 0.000 1.560 35 M HN 0.687 nan 8.290 nan 0.000 0.435 36 A N 4.708 127.524 122.820 -0.008 0.000 2.362 36 A HA 0.487 4.807 4.320 0.000 0.000 0.276 36 A C -0.465 177.108 177.584 -0.018 0.000 1.153 36 A CA -0.622 51.416 52.037 0.002 0.000 0.813 36 A CB 0.489 19.470 19.000 -0.032 0.000 1.081 36 A HN 0.895 nan 8.150 nan 0.000 0.507 37 V N 4.797 124.703 119.914 -0.013 0.000 2.364 37 V HA 0.497 4.617 4.120 0.000 0.000 0.272 37 V C 0.277 176.398 176.094 0.044 0.000 1.036 37 V CA 0.146 62.463 62.300 0.028 0.000 0.880 37 V CB 1.001 32.882 31.823 0.096 0.000 0.991 37 V HN 1.211 nan 8.190 nan 0.000 0.460 38 V N 4.236 124.198 119.914 0.080 0.000 3.006 38 V HA 0.383 4.503 4.120 0.000 0.000 0.357 38 V C 0.766 176.961 176.094 0.169 0.000 1.377 38 V CA -0.405 61.979 62.300 0.140 0.000 1.198 38 V CB -0.851 31.022 31.823 0.083 0.000 1.216 38 V HN 0.941 nan 8.190 nan 0.000 0.520 39 K N 0.977 121.500 120.400 0.204 0.000 2.234 39 K HA 0.522 4.842 4.320 0.000 0.000 0.251 39 K C 0.749 177.453 176.600 0.174 0.000 1.011 39 K CA 0.396 56.763 56.287 0.133 0.000 0.889 39 K CB 0.353 32.927 32.500 0.124 0.000 1.011 39 K HN 1.254 nan 8.250 nan 0.000 0.505 40 A N 1.259 124.127 122.820 0.080 0.000 2.687 40 A HA -0.255 4.065 4.320 0.000 0.000 0.299 40 A C 0.420 178.070 177.584 0.110 0.000 1.497 40 A CA 1.262 53.348 52.037 0.082 0.000 0.751 40 A CB -2.469 16.545 19.000 0.023 0.000 1.048 40 A HN 1.107 nan 8.150 nan 0.000 0.464 41 N N -2.343 116.415 118.700 0.097 0.000 2.725 41 N HA 0.068 4.808 4.740 0.000 0.000 0.251 41 N C 0.400 176.024 175.510 0.191 0.000 1.031 41 N CA 2.359 55.484 53.050 0.125 0.000 0.720 41 N CB -1.628 36.936 38.487 0.129 0.000 0.930 41 N HN 2.406 nan 8.380 nan 0.000 0.543 42 A N 0.125 123.077 122.820 0.221 0.000 2.578 42 A HA -0.183 4.137 4.320 0.000 0.000 0.298 42 A C 0.642 178.341 177.584 0.191 0.000 1.472 42 A CA 1.092 53.301 52.037 0.287 0.000 0.734 42 A CB -2.359 16.837 19.000 0.327 0.000 1.091 42 A HN 1.366 nan 8.150 nan 0.000 0.426 43 Y N -2.702 117.528 120.300 -0.117 0.000 3.491 43 Y HA -0.144 4.406 4.550 0.000 0.000 0.215 43 Y C 1.979 177.824 175.900 -0.092 0.000 1.219 43 Y CA 1.968 59.930 58.100 -0.230 0.000 1.485 43 Y CB -1.841 36.191 38.460 -0.713 0.000 1.450 43 Y HN 2.441 nan 8.280 nan 0.000 0.603 44 G N -1.576 107.297 108.800 0.121 0.000 2.162 44 G HA2 -0.407 3.553 3.960 0.000 0.000 0.260 44 G HA3 -0.407 3.553 3.960 0.000 0.000 0.260 44 G C 0.556 175.524 174.900 0.113 0.000 0.976 44 G CA 0.700 45.830 45.100 0.050 0.000 0.655 44 G HN 0.648 nan 8.290 nan 0.000 0.533 45 H N -0.083 119.080 119.070 0.154 0.000 2.592 45 H HA 0.463 5.019 4.556 0.000 0.000 0.265 45 H C 1.553 177.157 175.328 0.459 0.000 0.955 45 H CA 1.218 57.475 56.048 0.349 0.000 1.175 45 H CB 0.804 30.790 29.762 0.374 0.000 1.433 45 H HN 1.447 nan 8.280 nan 0.000 0.537 46 G N 1.663 110.733 108.800 0.451 0.000 3.199 46 G HA2 -0.184 3.776 3.960 0.000 0.000 0.680 46 G HA3 -0.184 3.776 3.960 0.000 0.000 0.680 46 G C 0.343 175.375 174.900 0.220 0.000 1.197 46 G CA -0.029 45.308 45.100 0.395 0.000 1.143 46 G HN 0.327 nan 8.290 nan 0.000 0.492 47 D N 1.346 121.837 120.400 0.151 0.000 2.103 47 D HA -0.200 4.440 4.640 0.000 0.000 0.190 47 D C 2.272 178.589 176.300 0.028 0.000 0.997 47 D CA 2.037 56.092 54.000 0.090 0.000 0.833 47 D CB -0.464 40.369 40.800 0.055 0.000 0.961 47 D HN 1.008 nan 8.370 nan 0.000 0.447 48 V N -0.084 119.819 119.914 -0.019 0.000 2.548 48 V HA -0.209 3.911 4.120 0.000 0.000 0.249 48 V C 2.267 178.295 176.094 -0.110 0.000 1.055 48 V CA 1.824 64.088 62.300 -0.060 0.000 1.065 48 V CB -0.378 31.405 31.823 -0.067 0.000 0.681 48 V HN 0.047 nan 8.190 nan 0.000 0.462 49 Q N -0.250 119.424 119.800 -0.210 0.000 2.050 49 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 49 Q C 2.152 178.082 176.000 -0.117 0.000 0.980 49 Q CA 2.279 57.887 55.803 -0.324 0.000 0.840 49 Q CB -0.614 27.584 28.738 -0.901 0.000 0.898 49 Q HN 0.553 nan 8.270 nan 0.000 0.424 50 V N 0.568 120.479 119.914 -0.005 0.000 2.358 50 V HA -0.242 3.878 4.120 0.000 0.000 0.246 50 V C 2.107 178.201 176.094 0.000 0.000 1.047 50 V CA 1.588 63.920 62.300 0.054 0.000 1.035 50 V CB -1.089 30.828 31.823 0.156 0.000 0.658 50 V HN 0.425 nan 8.190 nan 0.000 0.452 51 A N 0.253 123.068 122.820 -0.007 0.000 1.851 51 A HA -0.268 4.053 4.320 0.000 0.000 0.216 51 A C 2.356 179.923 177.584 -0.027 0.000 1.195 51 A CA 2.126 54.149 52.037 -0.023 0.000 0.622 51 A CB -0.584 18.401 19.000 -0.025 0.000 0.831 51 A HN 0.497 nan 8.150 nan 0.000 0.444 52 R N -1.032 119.448 120.500 -0.033 0.000 2.096 52 R HA -0.132 4.208 4.340 0.000 0.000 0.240 52 R C 2.364 178.664 176.300 0.001 0.000 1.139 52 R CA 2.028 58.112 56.100 -0.025 0.000 0.952 52 R CB -1.025 29.250 30.300 -0.041 0.000 0.854 52 R HN 0.586 nan 8.270 nan 0.000 0.436 53 T N 0.897 115.456 114.554 0.008 0.000 2.652 53 T HA -0.170 4.180 4.350 0.000 0.000 0.267 53 T C 1.985 176.713 174.700 0.048 0.000 1.039 53 T CA 1.520 63.656 62.100 0.059 0.000 1.153 53 T CB -0.357 68.551 68.868 0.067 0.000 0.863 53 T HN 0.422 nan 8.240 nan 0.000 0.428 54 A N 1.213 124.026 122.820 -0.011 0.000 1.908 54 A HA -0.026 4.295 4.320 0.000 0.000 0.218 54 A C 2.326 179.879 177.584 -0.051 0.000 1.181 54 A CA 1.310 53.315 52.037 -0.052 0.000 0.627 54 A CB -0.929 18.032 19.000 -0.065 0.000 0.818 54 A HN 0.490 nan 8.150 nan 0.000 0.445 55 L N -0.879 120.327 121.223 -0.028 0.000 2.083 55 L HA -0.195 4.145 4.340 0.000 0.000 0.209 55 L C 2.580 179.448 176.870 -0.004 0.000 1.083 55 L CA 1.486 56.311 54.840 -0.025 0.000 0.752 55 L CB -0.527 41.519 42.059 -0.023 0.000 0.899 55 L HN 0.476 nan 8.230 nan 0.000 0.433 56 E N 0.095 120.320 120.200 0.041 0.000 2.106 56 E HA -0.184 4.166 4.350 0.000 0.000 0.192 56 E C 2.114 178.787 176.600 0.121 0.000 0.984 56 E CA 1.108 57.581 56.400 0.121 0.000 0.806 56 E CB -0.073 29.763 29.700 0.227 0.000 0.750 56 E HN 0.489 nan 8.360 nan 0.000 0.458 57 A N -0.263 122.514 122.820 -0.073 0.000 2.238 57 A HA 0.196 4.516 4.320 0.000 0.000 0.208 57 A C 1.594 179.017 177.584 -0.268 0.000 1.177 57 A CA 1.059 52.821 52.037 -0.459 0.000 0.804 57 A CB 0.131 18.632 19.000 -0.832 0.000 0.823 57 A HN 0.368 nan 8.150 nan 0.000 0.482 58 G N -2.692 106.027 108.800 -0.135 0.000 2.273 58 G HA2 0.246 4.206 3.960 0.000 0.000 0.162 58 G HA3 0.246 4.206 3.960 0.000 0.000 0.162 58 G C 0.324 175.175 174.900 -0.080 0.000 1.006 58 G CA -0.025 45.013 45.100 -0.102 0.000 0.704 58 G HN 1.300 nan 8.290 nan 0.000 0.487 59 A N 0.709 123.480 122.820 -0.081 0.000 2.371 59 A HA 0.735 5.055 4.320 0.000 0.000 0.257 59 A C 1.408 178.959 177.584 -0.054 0.000 1.089 59 A CA 1.091 53.091 52.037 -0.062 0.000 0.794 59 A CB 0.715 19.681 19.000 -0.057 0.000 1.029 59 A HN 1.454 nan 8.150 nan 0.000 0.488 60 S N 1.336 117.000 115.700 -0.061 0.000 2.549 60 S HA 0.294 4.764 4.470 0.000 0.000 0.225 60 S C 0.684 175.219 174.600 -0.108 0.000 1.039 60 S CA -0.297 57.851 58.200 -0.088 0.000 0.942 60 S CB 0.220 63.345 63.200 -0.125 0.000 0.881 60 S HN 0.741 nan 8.310 nan 0.000 0.503 61 R N -0.092 120.346 120.500 -0.103 0.000 2.855 61 R HA 0.752 5.092 4.340 0.000 0.000 0.266 61 R C -1.641 174.601 176.300 -0.097 0.000 1.034 61 R CA -0.819 55.212 56.100 -0.116 0.000 0.944 61 R CB 1.413 31.621 30.300 -0.154 0.000 1.219 61 R HN 0.122 nan 8.270 nan 0.000 0.474 62 L N 0.344 121.506 121.223 -0.102 0.000 2.354 62 L HA 0.830 5.170 4.340 0.000 0.000 0.264 62 L C -0.719 176.091 176.870 -0.101 0.000 1.008 62 L CA -1.053 53.738 54.840 -0.082 0.000 0.819 62 L CB 2.214 44.234 42.059 -0.066 0.000 1.339 62 L HN 0.712 nan 8.230 nan 0.000 0.420 63 A N 1.445 124.221 122.820 -0.074 0.000 2.386 63 A HA 0.914 5.235 4.320 0.000 0.000 0.311 63 A C -0.816 176.747 177.584 -0.035 0.000 1.068 63 A CA -0.568 51.423 52.037 -0.077 0.000 0.743 63 A CB 1.967 20.922 19.000 -0.074 0.000 1.258 63 A HN 0.601 nan 8.150 nan 0.000 0.429 64 V N -1.727 118.160 119.914 -0.045 0.000 3.160 64 V HA 0.887 5.007 4.120 0.000 0.000 0.310 64 V C 0.774 176.857 176.094 -0.018 0.000 1.181 64 V CA -0.031 62.243 62.300 -0.045 0.000 1.047 64 V CB 1.136 32.891 31.823 -0.113 0.000 1.068 64 V HN 1.580 nan 8.190 nan 0.000 0.441 65 A N 1.184 123.994 122.820 -0.017 0.000 1.874 65 A HA 0.522 4.842 4.320 0.000 0.000 0.214 65 A C 0.738 178.468 177.584 0.243 0.000 1.189 65 A CA 1.835 53.948 52.037 0.127 0.000 0.615 65 A CB -0.481 18.674 19.000 0.259 0.000 0.830 65 A HN 1.554 nan 8.150 nan 0.000 0.443 66 F N -5.300 114.666 119.950 0.028 0.000 2.675 66 F HA 0.640 5.167 4.527 0.000 0.000 0.324 66 F C 0.371 176.189 175.800 0.029 0.000 1.106 66 F CA -1.304 56.716 58.000 0.033 0.000 0.970 66 F CB 0.393 39.415 39.000 0.037 0.000 1.385 66 F HN -0.062 nan 8.300 nan 0.000 0.489 67 L N 1.535 122.891 121.223 0.222 0.000 2.013 67 L HA -0.150 4.190 4.340 0.000 0.000 0.212 67 L C 1.485 178.367 176.870 0.019 0.000 1.073 67 L CA 2.287 57.185 54.840 0.097 0.000 0.753 67 L CB -1.141 40.997 42.059 0.132 0.000 0.890 67 L HN 0.797 nan 8.230 nan 0.000 0.432 68 D N -0.762 119.694 120.400 0.094 0.000 2.158 68 D HA -0.218 4.422 4.640 0.000 0.000 0.197 68 D C 2.031 178.242 176.300 -0.150 0.000 0.995 68 D CA 1.629 55.643 54.000 0.023 0.000 0.846 68 D CB -0.125 40.785 40.800 0.184 0.000 0.941 68 D HN 0.533 nan 8.370 nan 0.000 0.456 69 E N 0.285 120.236 120.200 -0.415 0.000 2.110 69 E HA -0.140 4.210 4.350 0.000 0.000 0.193 69 E C 2.155 178.642 176.600 -0.189 0.000 0.988 69 E CA 0.959 57.140 56.400 -0.364 0.000 0.804 69 E CB -0.113 29.260 29.700 -0.546 0.000 0.745 69 E HN 0.306 nan 8.360 nan 0.000 0.458 70 A N 1.291 124.016 122.820 -0.158 0.000 1.898 70 A HA -0.117 4.203 4.320 0.000 0.000 0.216 70 A C 2.207 179.748 177.584 -0.072 0.000 1.181 70 A CA 0.864 52.843 52.037 -0.097 0.000 0.620 70 A CB -0.568 18.386 19.000 -0.077 0.000 0.819 70 A HN 0.110 nan 8.150 nan 0.000 0.442 71 L N -0.708 120.480 121.223 -0.059 0.000 2.083 71 L HA -0.193 4.147 4.340 0.000 0.000 0.209 71 L C 3.062 179.909 176.870 -0.037 0.000 1.083 71 L CA 1.008 55.824 54.840 -0.040 0.000 0.752 71 L CB -0.568 41.480 42.059 -0.019 0.000 0.899 71 L HN 0.443 nan 8.230 nan 0.000 0.433 72 A N 0.112 122.906 122.820 -0.044 0.000 1.933 72 A HA -0.146 4.174 4.320 0.000 0.000 0.218 72 A C 2.248 179.813 177.584 -0.033 0.000 1.175 72 A CA 1.333 53.350 52.037 -0.032 0.000 0.628 72 A CB -0.585 18.394 19.000 -0.035 0.000 0.814 72 A HN 0.368 nan 8.150 nan 0.000 0.444 73 L N -1.248 119.948 121.223 -0.045 0.000 2.141 73 L HA -0.125 4.215 4.340 0.000 0.000 0.209 73 L C 2.844 179.690 176.870 -0.040 0.000 1.094 73 L CA 0.716 55.531 54.840 -0.042 0.000 0.763 73 L CB -0.402 41.628 42.059 -0.049 0.000 0.908 73 L HN 0.261 nan 8.230 nan 0.000 0.437 74 R N 0.487 120.962 120.500 -0.042 0.000 2.066 74 R HA -0.133 4.207 4.340 0.000 0.000 0.232 74 R C 2.004 178.285 176.300 -0.032 0.000 1.131 74 R CA 1.248 57.323 56.100 -0.041 0.000 0.955 74 R CB -0.525 29.747 30.300 -0.047 0.000 0.851 74 R HN 0.468 nan 8.270 nan 0.000 0.432 75 E N 0.561 120.745 120.200 -0.026 0.000 2.265 75 E HA -0.153 4.197 4.350 0.000 0.000 0.196 75 E C 1.035 177.625 176.600 -0.016 0.000 0.996 75 E CA 0.934 57.323 56.400 -0.018 0.000 0.832 75 E CB 0.028 29.721 29.700 -0.012 0.000 0.756 75 E HN 0.280 nan 8.360 nan 0.000 0.491 76 K N -0.540 119.848 120.400 -0.020 0.000 2.446 76 K HA 0.127 4.447 4.320 0.000 0.000 0.203 76 K C 0.718 177.303 176.600 -0.025 0.000 1.027 76 K CA 0.384 56.659 56.287 -0.021 0.000 1.166 76 K CB 0.943 33.429 32.500 -0.023 0.000 0.869 76 K HN 0.196 nan 8.250 nan 0.000 0.504 77 G N 1.327 110.112 108.800 -0.025 0.000 2.175 77 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 77 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 77 G C 0.076 174.958 174.900 -0.030 0.000 0.982 77 G CA -0.491 44.594 45.100 -0.026 0.000 0.641 77 G HN 0.185 nan 8.290 nan 0.000 0.527 78 I N 1.341 121.891 120.570 -0.034 0.000 2.396 78 I HA 0.276 4.446 4.170 0.000 0.000 0.289 78 I C 0.874 176.966 176.117 -0.041 0.000 1.056 78 I CA -0.011 61.266 61.300 -0.038 0.000 1.365 78 I CB 1.250 39.224 38.000 -0.042 0.000 1.407 78 I HN 0.034 nan 8.210 nan 0.000 0.509 79 E N 3.894 124.070 120.200 -0.039 0.000 2.489 79 E HA 0.211 4.561 4.350 0.000 0.000 0.204 79 E C 0.730 177.301 176.600 -0.049 0.000 1.006 79 E CA -0.110 56.265 56.400 -0.042 0.000 0.936 79 E CB 0.772 30.451 29.700 -0.033 0.000 1.002 79 E HN 0.694 nan 8.360 nan 0.000 0.488 80 A N 2.738 125.527 122.820 -0.053 0.000 2.386 80 A HA 0.311 4.631 4.320 0.000 0.000 0.246 80 A C -2.200 175.339 177.584 -0.076 0.000 1.089 80 A CA -0.817 51.181 52.037 -0.064 0.000 0.790 80 A CB -0.420 18.542 19.000 -0.064 0.000 1.042 80 A HN -0.135 nan 8.150 nan 0.000 0.497 81 P HA 0.403 nan 4.420 nan 0.000 0.271 81 P C -0.949 176.286 177.300 -0.107 0.000 1.218 81 P CA 0.358 63.395 63.100 -0.105 0.000 0.780 81 P CB 0.449 32.071 31.700 -0.130 0.000 0.901 82 I N 2.433 122.940 120.570 -0.105 0.000 2.533 82 I HA 0.346 4.516 4.170 0.000 0.000 0.290 82 I C -0.762 175.278 176.117 -0.128 0.000 1.056 82 I CA -1.044 60.190 61.300 -0.109 0.000 1.057 82 I CB 1.998 39.945 38.000 -0.088 0.000 1.240 82 I HN 0.137 nan 8.210 nan 0.000 0.423 83 L N 7.534 128.657 121.223 -0.167 0.000 2.307 83 L HA 0.573 4.913 4.340 0.000 0.000 0.284 83 L C -0.800 175.991 176.870 -0.131 0.000 1.023 83 L CA -0.414 54.302 54.840 -0.207 0.000 0.810 83 L CB 1.796 43.616 42.059 -0.399 0.000 1.231 83 L HN 0.320 nan 8.230 nan 0.000 0.423 84 V N 7.047 126.916 119.914 -0.076 0.000 2.385 84 V HA 0.159 4.279 4.120 0.000 0.000 0.269 84 V C 1.257 177.363 176.094 0.021 0.000 1.043 84 V CA -0.163 62.128 62.300 -0.014 0.000 0.906 84 V CB 1.139 32.977 31.823 0.026 0.000 0.995 84 V HN 0.845 nan 8.190 nan 0.000 0.467 85 L N 4.112 125.357 121.223 0.036 0.000 2.179 85 L HA 0.150 4.491 4.340 0.000 0.000 0.208 85 L C 1.679 178.632 176.870 0.138 0.000 1.096 85 L CA 1.233 56.130 54.840 0.096 0.000 0.779 85 L CB -0.323 41.771 42.059 0.059 0.000 0.922 85 L HN 0.783 nan 8.230 nan 0.000 0.443 86 G N -0.749 108.126 108.800 0.125 0.000 2.641 86 G HA2 0.585 4.545 3.960 0.000 0.000 0.239 86 G HA3 0.585 4.545 3.960 0.000 0.000 0.239 86 G C -0.511 174.502 174.900 0.188 0.000 1.402 86 G CA 0.046 45.224 45.100 0.129 0.000 1.046 86 G HN 0.201 nan 8.290 nan 0.000 0.565 87 A N -0.891 122.053 122.820 0.207 0.000 2.304 87 A HA 0.683 5.003 4.320 0.000 0.000 0.271 87 A C 0.487 178.181 177.584 0.184 0.000 1.091 87 A CA 0.485 52.666 52.037 0.241 0.000 0.812 87 A CB 0.443 19.627 19.000 0.306 0.000 1.056 87 A HN 1.788 nan 8.150 nan 0.000 0.489 88 S N 0.385 116.200 115.700 0.192 0.000 2.638 88 S HA 0.670 5.140 4.470 0.000 0.000 0.274 88 S C -0.791 174.097 174.600 0.480 0.000 1.157 88 S CA -1.044 57.324 58.200 0.281 0.000 0.826 88 S CB 1.113 64.465 63.200 0.254 0.000 1.139 88 S HN 0.718 nan 8.310 nan 0.000 0.474 89 R N 1.351 122.058 120.500 0.344 0.000 2.340 89 R HA 0.338 4.679 4.340 0.000 0.000 0.300 89 R C -1.640 174.734 176.300 0.125 0.000 1.069 89 R CA -2.059 54.180 56.100 0.232 0.000 0.984 89 R CB 0.483 30.846 30.300 0.105 0.000 1.003 89 R HN 0.529 nan 8.270 nan 0.000 0.459 90 P HA -0.216 nan 4.420 nan 0.000 0.218 90 P C 0.863 177.965 177.300 -0.330 0.000 1.148 90 P CA 1.345 63.933 63.100 -0.852 0.000 0.822 90 P CB 0.192 31.231 31.700 -1.102 0.000 0.784 91 A N 0.237 122.960 122.820 -0.161 0.000 2.070 91 A HA -0.147 4.173 4.320 0.000 0.000 0.220 91 A C 1.721 179.295 177.584 -0.018 0.000 1.159 91 A CA 1.590 53.589 52.037 -0.063 0.000 0.656 91 A CB -0.977 18.004 19.000 -0.032 0.000 0.800 91 A HN 0.084 nan 8.150 nan 0.000 0.453 92 D N -0.297 120.109 120.400 0.010 0.000 2.340 92 D HA 0.262 4.902 4.640 0.000 0.000 0.220 92 D C 1.869 178.178 176.300 0.015 0.000 1.039 92 D CA 0.775 54.796 54.000 0.035 0.000 0.866 92 D CB 0.024 40.871 40.800 0.078 0.000 0.913 92 D HN 0.419 nan 8.370 nan 0.000 0.523 93 A N 1.191 124.007 122.820 -0.006 0.000 1.940 93 A HA -0.138 4.182 4.320 0.000 0.000 0.219 93 A C 2.318 179.724 177.584 -0.296 0.000 1.176 93 A CA 1.917 53.913 52.037 -0.069 0.000 0.631 93 A CB -0.437 18.537 19.000 -0.044 0.000 0.814 93 A HN 0.256 nan 8.150 nan 0.000 0.446 94 A N -0.692 121.954 122.820 -0.290 0.000 1.933 94 A HA 0.003 4.324 4.320 0.000 0.000 0.218 94 A C 2.108 179.623 177.584 -0.115 0.000 1.175 94 A CA 1.702 53.565 52.037 -0.290 0.000 0.628 94 A CB -0.516 18.505 19.000 0.036 0.000 0.814 94 A HN 0.709 nan 8.150 nan 0.000 0.444 95 L N -0.353 120.831 121.223 -0.066 0.000 2.072 95 L HA 0.055 4.395 4.340 0.000 0.000 0.205 95 L C 2.592 179.414 176.870 -0.081 0.000 1.079 95 L CA 2.059 56.871 54.840 -0.047 0.000 0.752 95 L CB -0.891 41.160 42.059 -0.014 0.000 0.906 95 L HN 0.313 nan 8.230 nan 0.000 0.436 96 A N -0.333 122.437 122.820 -0.084 0.000 1.902 96 A HA -0.078 4.242 4.320 0.000 0.000 0.217 96 A C 2.453 179.960 177.584 -0.127 0.000 1.181 96 A CA 1.766 53.750 52.037 -0.088 0.000 0.623 96 A CB -1.146 17.813 19.000 -0.068 0.000 0.818 96 A HN 0.564 nan 8.150 nan 0.000 0.443 97 A N -1.347 121.371 122.820 -0.169 0.000 1.902 97 A HA -0.194 4.126 4.320 0.000 0.000 0.217 97 A C 2.184 179.649 177.584 -0.198 0.000 1.181 97 A CA 1.616 53.576 52.037 -0.129 0.000 0.623 97 A CB -0.490 18.432 19.000 -0.129 0.000 0.818 97 A HN 0.549 nan 8.150 nan 0.000 0.443 98 Q N -0.909 118.722 119.800 -0.283 0.000 2.119 98 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 98 Q C 1.439 177.183 176.000 -0.426 0.000 0.972 98 Q CA 1.185 56.629 55.803 -0.598 0.000 0.847 98 Q CB -0.068 28.471 28.738 -0.332 0.000 0.903 98 Q HN 0.635 nan 8.270 nan 0.000 0.433 99 Q N 0.018 119.679 119.800 -0.232 0.000 2.403 99 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 99 Q C -0.297 175.627 176.000 -0.127 0.000 0.932 99 Q CA 0.006 55.714 55.803 -0.158 0.000 0.945 99 Q CB 0.286 28.962 28.738 -0.104 0.000 1.045 99 Q HN 0.295 nan 8.270 nan 0.000 0.511 100 R N 0.341 120.764 120.500 -0.129 0.000 3.267 100 R HA -0.156 4.184 4.340 0.000 0.000 0.254 100 R C -0.755 175.517 176.300 -0.047 0.000 0.993 100 R CA 0.298 56.363 56.100 -0.058 0.000 0.670 100 R CB -2.197 28.072 30.300 -0.052 0.000 1.125 100 R HN 0.210 nan 8.270 nan 0.000 0.434 101 I N 0.815 121.352 120.570 -0.056 0.000 2.355 101 I HA 0.396 4.566 4.170 0.000 0.000 0.288 101 I C 0.862 176.947 176.117 -0.054 0.000 0.999 101 I CA -0.624 60.642 61.300 -0.058 0.000 1.163 101 I CB 1.700 39.664 38.000 -0.060 0.000 1.316 101 I HN 0.259 nan 8.210 nan 0.000 0.454 102 A N 7.827 130.622 122.820 -0.042 0.000 2.371 102 A HA 0.695 5.015 4.320 0.000 0.000 0.257 102 A C -0.413 177.149 177.584 -0.036 0.000 1.089 102 A CA -0.106 51.923 52.037 -0.014 0.000 0.794 102 A CB 0.409 19.443 19.000 0.057 0.000 1.029 102 A HN 0.705 nan 8.150 nan 0.000 0.488 103 L N 0.979 122.182 121.223 -0.034 0.000 2.333 103 L HA 0.473 4.813 4.340 0.000 0.000 0.269 103 L C 0.237 177.203 176.870 0.161 0.000 1.010 103 L CA -0.675 54.180 54.840 0.024 0.000 0.818 103 L CB 2.191 44.243 42.059 -0.011 0.000 1.306 103 L HN 0.644 nan 8.230 nan 0.000 0.430 104 T N 1.489 116.114 114.554 0.118 0.000 2.845 104 T HA 0.432 4.782 4.350 0.000 0.000 0.288 104 T C -0.651 174.037 174.700 -0.020 0.000 0.980 104 T CA -0.209 62.016 62.100 0.209 0.000 1.071 104 T CB 1.748 70.791 68.868 0.293 0.000 0.941 104 T HN 0.292 nan 8.240 nan 0.000 0.487 105 V N 5.337 125.227 119.914 -0.040 0.000 2.789 105 V HA 0.720 4.840 4.120 0.000 0.000 0.311 105 V C -1.040 174.937 176.094 -0.196 0.000 1.073 105 V CA -0.793 61.247 62.300 -0.433 0.000 0.921 105 V CB 1.472 32.945 31.823 -0.582 0.000 1.009 105 V HN 0.934 nan 8.190 nan 0.000 0.426 106 F N 4.174 123.987 119.950 -0.229 0.000 2.974 106 F HA 0.578 5.105 4.527 0.000 0.000 0.357 106 F C 0.234 175.984 175.800 -0.083 0.000 1.114 106 F CA -0.790 57.127 58.000 -0.138 0.000 1.099 106 F CB 0.090 39.010 39.000 -0.132 0.000 1.205 106 F HN 0.430 nan 8.300 nan 0.000 0.535 107 R N 0.153 120.480 120.500 -0.288 0.000 2.668 107 R HA 0.500 4.840 4.340 0.000 0.000 0.272 107 R C 0.260 176.523 176.300 -0.062 0.000 1.019 107 R CA -0.053 55.991 56.100 -0.093 0.000 0.894 107 R CB 1.577 31.860 30.300 -0.029 0.000 1.228 107 R HN 0.047 nan 8.270 nan 0.000 0.460 108 S N 0.215 115.911 115.700 -0.007 0.000 2.406 108 S HA -0.184 4.286 4.470 0.000 0.000 0.228 108 S C 1.224 175.851 174.600 0.045 0.000 1.020 108 S CA 1.405 59.613 58.200 0.013 0.000 0.965 108 S CB -0.391 62.816 63.200 0.011 0.000 0.798 108 S HN 0.804 nan 8.310 nan 0.000 0.488 109 D N -0.083 120.345 120.400 0.047 0.000 2.310 109 D HA -0.144 4.497 4.640 0.000 0.000 0.212 109 D C 1.402 177.738 176.300 0.059 0.000 0.965 109 D CA 0.432 54.459 54.000 0.044 0.000 0.879 109 D CB -0.853 39.970 40.800 0.038 0.000 0.921 109 D HN 0.683 nan 8.370 nan 0.000 0.510 110 W N 0.841 122.070 121.300 -0.118 0.000 2.441 110 W HA 0.141 4.801 4.660 0.000 0.000 0.302 110 W C 1.932 178.385 176.519 -0.109 0.000 1.191 110 W CA 0.765 58.025 57.345 -0.142 0.000 1.327 110 W CB -0.136 29.163 29.460 -0.267 0.000 1.128 110 W HN -0.097 nan 8.180 nan 0.000 0.522 111 L N 0.531 121.902 121.223 0.247 0.000 2.141 111 L HA -0.169 4.171 4.340 0.000 0.000 0.209 111 L C 2.313 179.263 176.870 0.134 0.000 1.094 111 L CA 1.438 56.382 54.840 0.172 0.000 0.763 111 L CB -0.737 41.376 42.059 0.090 0.000 0.908 111 L HN 0.048 nan 8.230 nan 0.000 0.437 112 E N 0.089 120.332 120.200 0.072 0.000 2.023 112 E HA -0.292 4.058 4.350 0.000 0.000 0.196 112 E C 2.077 178.692 176.600 0.025 0.000 1.003 112 E CA 1.475 57.909 56.400 0.056 0.000 0.809 112 E CB -0.081 29.635 29.700 0.026 0.000 0.755 112 E HN 0.424 nan 8.360 nan 0.000 0.449 113 E N 0.078 120.245 120.200 -0.054 0.000 2.085 113 E HA -0.219 4.131 4.350 0.000 0.000 0.194 113 E C 1.937 178.459 176.600 -0.129 0.000 0.994 113 E CA 1.021 57.350 56.400 -0.118 0.000 0.801 113 E CB -0.040 29.530 29.700 -0.216 0.000 0.743 113 E HN 0.248 nan 8.360 nan 0.000 0.453 114 A N -0.002 122.705 122.820 -0.188 0.000 1.968 114 A HA -0.075 4.245 4.320 0.000 0.000 0.217 114 A C 2.238 179.993 177.584 0.285 0.000 1.169 114 A CA 1.209 53.197 52.037 -0.081 0.000 0.638 114 A CB -0.155 18.668 19.000 -0.295 0.000 0.812 114 A HN 0.174 nan 8.150 nan 0.000 0.446 115 S N 0.151 116.057 115.700 0.342 0.000 2.399 115 S HA -0.029 4.441 4.470 0.000 0.000 0.231 115 S C 2.089 176.821 174.600 0.220 0.000 1.022 115 S CA 1.081 59.489 58.200 0.347 0.000 0.983 115 S CB -0.287 63.084 63.200 0.285 0.000 0.803 115 S HN 0.769 nan 8.310 nan 0.000 0.480 116 A N 0.428 123.326 122.820 0.129 0.000 2.167 116 A HA 0.277 4.597 4.320 0.000 0.000 0.214 116 A C 1.730 179.362 177.584 0.081 0.000 1.151 116 A CA 0.595 52.675 52.037 0.073 0.000 0.735 116 A CB -0.262 18.758 19.000 0.033 0.000 0.802 116 A HN 0.473 nan 8.150 nan 0.000 0.467 117 L N -2.555 118.740 121.223 0.121 0.000 2.638 117 L HA 0.300 4.640 4.340 0.000 0.000 0.232 117 L C 0.095 177.110 176.870 0.242 0.000 1.099 117 L CA -0.044 54.871 54.840 0.125 0.000 0.883 117 L CB 0.304 42.404 42.059 0.068 0.000 1.136 117 L HN 0.401 nan 8.230 nan 0.000 0.492 118 Y N -0.440 119.945 120.300 0.143 0.000 2.425 118 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 118 Y C -0.421 175.628 175.900 0.249 0.000 0.969 118 Y CA -1.266 56.941 58.100 0.179 0.000 1.052 118 Y CB 2.139 40.737 38.460 0.229 0.000 1.215 118 Y HN -0.257 nan 8.280 nan 0.000 0.451 119 S N 4.182 119.561 115.700 -0.536 0.000 2.605 119 S HA 0.529 4.999 4.470 0.000 0.000 0.142 119 S C -0.229 173.984 174.600 -0.645 0.000 1.452 119 S CA -0.240 57.730 58.200 -0.384 0.000 1.240 119 S CB 0.041 63.137 63.200 -0.174 0.000 1.538 119 S HN 1.410 nan 8.310 nan 0.000 0.394 120 G N 3.662 111.719 108.800 -1.237 0.000 2.855 120 G HA2 -0.172 3.788 3.960 0.000 0.000 0.352 120 G HA3 -0.172 3.788 3.960 0.000 0.000 0.352 120 G C -2.016 172.469 174.900 -0.692 0.000 1.415 120 G CA -0.180 44.136 45.100 -1.307 0.000 0.871 120 G HN 0.348 nan 8.290 nan 0.000 0.543 121 P HA 0.237 nan 4.420 nan 0.000 0.252 121 P C 0.380 177.350 177.300 -0.551 0.000 1.218 121 P CA 0.258 62.929 63.100 -0.715 0.000 0.807 121 P CB 0.209 31.547 31.700 -0.603 0.000 1.072 122 F N 3.682 123.631 119.950 -0.001 0.000 2.429 122 F HA 0.328 4.855 4.527 0.000 0.000 0.348 122 F C -1.582 174.328 175.800 0.183 0.000 1.109 122 F CA -2.842 55.222 58.000 0.106 0.000 1.232 122 F CB -0.475 38.596 39.000 0.118 0.000 1.157 122 F HN -0.088 nan 8.300 nan 0.000 0.564 123 P HA 0.365 nan 4.420 nan 0.000 0.286 123 P C -0.748 176.545 177.300 -0.012 0.000 1.261 123 P CA -0.187 63.025 63.100 0.188 0.000 0.821 123 P CB 1.637 33.363 31.700 0.044 0.000 1.013 124 I N 3.121 123.645 120.570 -0.076 0.000 2.354 124 I HA 0.267 4.438 4.170 0.000 0.000 0.292 124 I C 0.332 176.087 176.117 -0.603 0.000 0.989 124 I CA -0.773 60.308 61.300 -0.364 0.000 1.188 124 I CB 0.650 38.332 38.000 -0.530 0.000 1.342 124 I HN 0.353 nan 8.210 nan 0.000 0.457 125 H N 5.787 124.656 119.070 -0.335 0.000 2.552 125 H HA 0.446 5.002 4.556 0.000 0.000 0.311 125 H C -0.970 174.172 175.328 -0.310 0.000 1.071 125 H CA -0.099 55.823 56.048 -0.210 0.000 1.307 125 H CB 0.800 30.539 29.762 -0.038 0.000 1.416 125 H HN 0.303 nan 8.280 nan 0.000 0.464 126 F N 1.545 121.569 119.950 0.123 0.000 2.470 126 F HA 0.318 4.845 4.527 0.000 0.000 0.329 126 F C 0.507 176.358 175.800 0.086 0.000 1.072 126 F CA -0.537 57.508 58.000 0.075 0.000 0.989 126 F CB 1.254 40.228 39.000 -0.043 0.000 1.193 126 F HN 0.509 nan 8.300 nan 0.000 0.481 127 H N 3.165 122.414 119.070 0.298 0.000 2.646 127 H HA 0.297 4.853 4.556 0.000 0.000 0.328 127 H C -0.680 174.816 175.328 0.281 0.000 0.998 127 H CA -0.810 55.409 56.048 0.285 0.000 1.225 127 H CB 2.239 32.165 29.762 0.273 0.000 1.457 127 H HN 0.438 nan 8.280 nan 0.000 0.505 131 D N 1.936 122.255 120.400 -0.134 0.000 2.352 131 D HA 0.272 4.912 4.640 0.000 0.000 0.245 131 D C 0.702 176.952 176.300 -0.083 0.000 1.224 131 D CA 0.324 54.255 54.000 -0.115 0.000 0.879 131 D CB 1.010 41.771 40.800 -0.065 0.000 1.057 131 D HN 0.714 nan 8.370 nan 0.000 0.491 132 T N 0.293 114.768 114.554 -0.133 0.000 3.092 132 T HA 0.418 4.768 4.350 0.000 0.000 0.258 132 T C 1.151 175.802 174.700 -0.081 0.000 1.031 132 T CA 0.136 62.144 62.100 -0.153 0.000 0.925 132 T CB 0.457 69.179 68.868 -0.243 0.000 1.036 132 T HN 0.418 nan 8.240 nan 0.000 0.544 133 G N 0.881 109.712 108.800 0.052 0.000 3.288 133 G HA2 -0.081 3.880 3.960 0.000 0.000 0.219 133 G HA3 -0.081 3.880 3.960 0.000 0.000 0.219 133 G C 0.459 175.536 174.900 0.295 0.000 0.944 133 G CA 0.188 45.432 45.100 0.240 0.000 0.854 133 G HN 0.326 nan 8.290 nan 0.000 0.632 134 M N 1.143 120.828 119.600 0.143 0.000 2.435 134 M HA 0.443 4.923 4.480 0.000 0.000 0.265 134 M C 1.955 178.296 176.300 0.069 0.000 1.104 134 M CA 2.208 57.581 55.300 0.123 0.000 1.140 134 M CB 0.002 32.649 32.600 0.078 0.000 1.372 134 M HN 1.302 nan 8.290 nan 0.000 0.456 135 G N 0.656 109.479 108.800 0.039 0.000 2.155 135 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 135 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 135 G C 0.949 175.826 174.900 -0.038 0.000 0.983 135 G CA 0.893 45.999 45.100 0.010 0.000 0.676 135 G HN 0.534 nan 8.290 nan 0.000 0.528 136 R N -0.934 119.523 120.500 -0.072 0.000 1.981 136 R HA 0.648 4.988 4.340 0.000 0.000 0.207 136 R C 0.883 177.048 176.300 -0.225 0.000 1.375 136 R CA 0.550 56.577 56.100 -0.123 0.000 1.068 136 R CB 0.054 30.287 30.300 -0.112 0.000 0.890 136 R HN 0.344 nan 8.270 nan 0.000 0.481 137 L N -0.650 120.379 121.223 -0.324 0.000 2.301 137 L HA 0.640 4.980 4.340 0.000 0.000 0.264 137 L C -0.530 176.076 176.870 -0.441 0.000 1.016 137 L CA -0.611 53.874 54.840 -0.593 0.000 0.821 137 L CB 2.306 43.825 42.059 -0.899 0.000 1.346 137 L HN 0.712 nan 8.230 nan 0.000 0.429 138 G N 0.243 108.803 108.800 -0.401 0.000 2.375 138 G HA2 0.192 4.153 3.960 0.000 0.000 0.663 138 G HA3 0.192 4.153 3.960 0.000 0.000 0.663 138 G C -1.130 173.769 174.900 -0.002 0.000 1.391 138 G CA -0.503 44.509 45.100 -0.148 0.000 0.949 138 G HN 0.670 nan 8.290 nan 0.000 0.646 139 V N -1.262 118.680 119.914 0.047 0.000 3.003 139 V HA 0.817 4.937 4.120 0.000 0.000 0.305 139 V C 0.986 177.137 176.094 0.095 0.000 1.078 139 V CA 0.350 62.702 62.300 0.087 0.000 1.083 139 V CB 1.671 33.555 31.823 0.102 0.000 1.039 139 V HN 0.963 nan 8.190 nan 0.000 0.481 140 K N -0.363 120.113 120.400 0.127 0.000 2.554 140 K HA 0.295 4.615 4.320 0.000 0.000 0.211 140 K C -0.472 176.263 176.600 0.225 0.000 1.226 140 K CA -0.235 56.153 56.287 0.168 0.000 1.025 140 K CB 0.585 33.150 32.500 0.110 0.000 1.021 140 K HN 0.917 nan 8.250 nan 0.000 0.600 141 D N 0.169 120.645 120.400 0.126 0.000 2.423 141 D HA 0.041 4.681 4.640 0.000 0.000 0.235 141 D C 0.160 176.236 176.300 -0.373 0.000 1.011 141 D CA -0.335 53.613 54.000 -0.087 0.000 0.963 141 D CB 2.125 42.871 40.800 -0.091 0.000 1.349 141 D HN -0.007 nan 8.370 nan 0.000 0.508 142 E N 0.633 120.303 120.200 -0.883 0.000 2.086 142 E HA -0.142 4.208 4.350 0.000 0.000 0.190 142 E C 1.648 177.966 176.600 -0.469 0.000 0.975 142 E CA 0.744 56.466 56.400 -1.129 0.000 0.813 142 E CB 0.265 29.050 29.700 -1.526 0.000 0.768 142 E HN 0.568 nan 8.360 nan 0.000 0.457 143 E N 0.623 120.627 120.200 -0.326 0.000 2.077 143 E HA -0.277 4.073 4.350 0.000 0.000 0.193 143 E C 2.005 178.536 176.600 -0.115 0.000 0.989 143 E CA 1.490 57.781 56.400 -0.182 0.000 0.800 143 E CB -0.240 29.380 29.700 -0.133 0.000 0.746 143 E HN 0.133 nan 8.360 nan 0.000 0.452 144 E N 0.839 120.982 120.200 -0.094 0.000 2.110 144 E HA -0.135 4.216 4.350 0.000 0.000 0.193 144 E C 1.970 178.557 176.600 -0.022 0.000 0.988 144 E CA 2.123 58.500 56.400 -0.039 0.000 0.804 144 E CB -0.378 29.316 29.700 -0.009 0.000 0.745 144 E HN 0.320 nan 8.360 nan 0.000 0.458 145 T N 0.613 115.155 114.554 -0.019 0.000 2.746 145 T HA -0.111 4.239 4.350 0.000 0.000 0.267 145 T C 1.607 176.314 174.700 0.012 0.000 1.039 145 T CA 1.502 63.624 62.100 0.036 0.000 1.142 145 T CB -0.135 68.823 68.868 0.149 0.000 0.866 145 T HN 0.178 nan 8.240 nan 0.000 0.444 146 K N 0.510 120.893 120.400 -0.028 0.000 2.155 146 K HA 0.065 4.385 4.320 0.000 0.000 0.203 146 K C 2.546 179.138 176.600 -0.013 0.000 1.052 146 K CA 0.524 56.798 56.287 -0.022 0.000 0.948 146 K CB -0.069 32.399 32.500 -0.053 0.000 0.728 146 K HN 0.177 nan 8.250 nan 0.000 0.448 147 R N 1.143 121.631 120.500 -0.020 0.000 2.066 147 R HA -0.038 4.302 4.340 0.000 0.000 0.232 147 R C 2.268 178.571 176.300 0.004 0.000 1.131 147 R CA 1.073 57.168 56.100 -0.008 0.000 0.955 147 R CB -0.163 30.130 30.300 -0.012 0.000 0.851 147 R HN 0.107 nan 8.270 nan 0.000 0.432 148 I N 0.166 120.733 120.570 -0.004 0.000 2.163 148 I HA -0.293 3.877 4.170 0.000 0.000 0.243 148 I C 2.193 178.310 176.117 -0.001 0.000 1.085 148 I CA 1.205 62.494 61.300 -0.018 0.000 1.347 148 I CB -0.178 37.798 38.000 -0.041 0.000 1.044 148 I HN 0.051 nan 8.210 nan 0.000 0.408 149 V N 0.958 120.880 119.914 0.013 0.000 2.343 149 V HA -0.299 3.822 4.120 0.000 0.000 0.247 149 V C 2.672 178.796 176.094 0.050 0.000 1.051 149 V CA 1.949 64.269 62.300 0.034 0.000 1.036 149 V CB -1.071 30.773 31.823 0.033 0.000 0.654 149 V HN 0.500 nan 8.190 nan 0.000 0.451 150 A N -0.122 122.721 122.820 0.038 0.000 1.858 150 A HA -0.168 4.152 4.320 0.000 0.000 0.216 150 A C 2.208 179.833 177.584 0.068 0.000 1.190 150 A CA 1.853 53.915 52.037 0.042 0.000 0.617 150 A CB -0.630 18.384 19.000 0.024 0.000 0.827 150 A HN 0.482 nan 8.150 nan 0.000 0.443 151 L N -0.536 120.734 121.223 0.077 0.000 2.127 151 L HA -0.182 4.158 4.340 0.000 0.000 0.211 151 L C 2.384 179.390 176.870 0.227 0.000 1.089 151 L CA 1.088 56.004 54.840 0.127 0.000 0.757 151 L CB -0.368 41.763 42.059 0.119 0.000 0.899 151 L HN 0.412 nan 8.230 nan 0.000 0.434 152 I N -0.978 119.715 120.570 0.205 0.000 2.406 152 I HA -0.203 3.967 4.170 0.000 0.000 0.249 152 I C 2.464 178.740 176.117 0.265 0.000 1.122 152 I CA 0.681 62.171 61.300 0.317 0.000 1.431 152 I CB -0.053 38.060 38.000 0.189 0.000 1.087 152 I HN 0.185 nan 8.210 nan 0.000 0.424 153 E N 1.228 121.522 120.200 0.157 0.000 2.110 153 E HA -0.185 4.165 4.350 0.000 0.000 0.193 153 E C 2.275 178.924 176.600 0.082 0.000 0.988 153 E CA 1.348 57.814 56.400 0.109 0.000 0.804 153 E CB 0.007 29.749 29.700 0.070 0.000 0.745 153 E HN 0.201 nan 8.360 nan 0.000 0.458 154 R N -0.724 119.820 120.500 0.074 0.000 2.090 154 R HA -0.053 4.287 4.340 0.000 0.000 0.228 154 R C 0.682 176.967 176.300 -0.024 0.000 1.110 154 R CA 0.580 56.691 56.100 0.019 0.000 0.973 154 R CB -0.228 30.077 30.300 0.008 0.000 0.869 154 R HN 0.239 nan 8.270 nan 0.000 0.440 155 H N 2.270 121.274 119.070 -0.110 0.000 2.819 155 H HA 0.058 4.614 4.556 0.000 0.000 0.303 155 H C -1.633 173.563 175.328 -0.220 0.000 1.058 155 H CA -2.047 53.824 56.048 -0.295 0.000 1.471 155 H CB 1.598 30.890 29.762 -0.783 0.000 1.480 155 H HN 0.004 nan 8.280 nan 0.000 0.517 156 P HA -0.118 nan 4.420 nan 0.000 0.228 156 P C 0.453 177.581 177.300 -0.288 0.000 1.151 156 P CA 1.179 64.113 63.100 -0.276 0.000 0.770 156 P CB 0.438 31.844 31.700 -0.490 0.000 0.786 157 H N -2.235 117.030 119.070 0.326 0.000 2.755 157 H HA 0.246 4.803 4.556 0.000 0.000 0.273 157 H C 0.120 175.713 175.328 0.442 0.000 1.055 157 H CA -0.376 55.853 56.048 0.302 0.000 1.191 157 H CB 0.084 30.022 29.762 0.294 0.000 1.536 157 H HN 0.081 nan 8.280 nan 0.000 0.529 158 F N 1.760 121.858 119.950 0.247 0.000 2.410 158 F HA 0.355 4.882 4.527 0.000 0.000 0.349 158 F C 0.417 176.344 175.800 0.212 0.000 1.117 158 F CA -1.315 56.846 58.000 0.268 0.000 1.104 158 F CB 1.342 40.532 39.000 0.318 0.000 1.122 158 F HN -0.313 nan 8.300 nan 0.000 0.483 159 V N 5.128 125.236 119.914 0.323 0.000 2.656 159 V HA 0.335 4.455 4.120 0.000 0.000 0.307 159 V C -0.723 175.526 176.094 0.258 0.000 1.051 159 V CA -0.912 61.514 62.300 0.211 0.000 0.893 159 V CB 2.404 34.262 31.823 0.058 0.000 0.999 159 V HN 0.457 nan 8.190 nan 0.000 0.426 160 L N 3.704 125.054 121.223 0.213 0.000 2.302 160 L HA 0.417 4.757 4.340 0.000 0.000 0.285 160 L C 1.073 177.995 176.870 0.088 0.000 1.090 160 L CA 0.722 55.659 54.840 0.162 0.000 0.866 160 L CB 0.508 42.637 42.059 0.117 0.000 1.244 160 L HN 0.862 nan 8.230 nan 0.000 0.435 161 E N 2.639 122.854 120.200 0.025 0.000 2.216 161 E HA 0.207 4.558 4.350 0.000 0.000 0.192 161 E C 0.497 176.928 176.600 -0.282 0.000 0.973 161 E CA 0.505 56.863 56.400 -0.069 0.000 0.851 161 E CB 0.430 30.117 29.700 -0.022 0.000 0.804 161 E HN 0.761 nan 8.360 nan 0.000 0.477 162 G N 0.487 108.939 108.800 -0.581 0.000 2.733 162 G HA2 0.555 4.516 3.960 0.000 0.000 0.288 162 G HA3 0.555 4.516 3.960 0.000 0.000 0.288 162 G C -1.897 172.972 174.900 -0.051 0.000 1.373 162 G CA -0.659 44.168 45.100 -0.455 0.000 0.895 162 G HN 0.109 nan 8.290 nan 0.000 0.479 163 L N 0.323 121.622 121.223 0.127 0.000 2.614 163 L HA 0.762 5.102 4.340 0.000 0.000 0.264 163 L C -1.698 175.233 176.870 0.101 0.000 0.940 163 L CA -0.832 54.085 54.840 0.128 0.000 0.903 163 L CB 1.456 43.539 42.059 0.041 0.000 1.306 163 L HN 0.984 nan 8.230 nan 0.000 0.410 164 Y N 1.492 121.659 120.300 -0.221 0.000 2.670 164 Y HA 0.914 5.464 4.550 0.000 0.000 0.334 164 Y C -0.945 174.669 175.900 -0.478 0.000 1.185 164 Y CA -0.575 57.218 58.100 -0.511 0.000 1.053 164 Y CB 1.375 39.204 38.460 -1.050 0.000 1.298 164 Y HN 0.698 nan 8.280 nan 0.000 0.459 165 T N -0.280 113.799 114.554 -0.791 0.000 2.778 165 T HA 0.542 4.892 4.350 0.000 0.000 0.293 165 T C -2.362 171.969 174.700 -0.615 0.000 1.144 165 T CA -0.448 61.160 62.100 -0.820 0.000 1.010 165 T CB 1.323 69.563 68.868 -1.046 0.000 1.325 165 T HN 0.996 nan 8.240 nan 0.000 0.515 166 H N -0.061 118.616 119.070 -0.656 0.000 2.894 166 H HA 0.624 5.180 4.556 0.000 0.000 0.367 166 H C -1.550 173.510 175.328 -0.446 0.000 1.144 166 H CA -0.714 55.037 56.048 -0.495 0.000 1.180 166 H CB 0.649 30.289 29.762 -0.202 0.000 1.758 166 H HN 0.379 nan 8.280 nan 0.000 0.541 167 F N 2.473 122.131 119.950 -0.487 0.000 2.385 167 F HA 0.454 4.981 4.527 0.000 0.000 0.336 167 F C 1.269 176.962 175.800 -0.178 0.000 1.100 167 F CA -0.058 57.800 58.000 -0.237 0.000 1.116 167 F CB 1.468 40.435 39.000 -0.056 0.000 1.166 167 F HN 0.739 nan 8.300 nan 0.000 0.511 168 A N 0.995 123.973 122.820 0.264 0.000 2.147 168 A HA 0.100 4.421 4.320 0.000 0.000 0.211 168 A C 1.259 178.965 177.584 0.202 0.000 1.160 168 A CA 1.096 53.257 52.037 0.206 0.000 0.781 168 A CB -0.525 18.614 19.000 0.232 0.000 0.842 168 A HN 0.758 nan 8.150 nan 0.000 0.475 169 T N -4.830 109.905 114.554 0.301 0.000 3.460 169 T HA 0.519 4.869 4.350 0.000 0.000 0.304 169 T C 1.097 175.955 174.700 0.262 0.000 0.991 169 T CA 0.610 62.855 62.100 0.240 0.000 0.975 169 T CB 0.201 69.215 68.868 0.243 0.000 1.196 169 T HN 0.379 nan 8.240 nan 0.000 0.490 170 A N 2.542 125.552 122.820 0.317 0.000 2.125 170 A HA -0.052 4.268 4.320 0.000 0.000 0.219 170 A C 1.972 179.604 177.584 0.080 0.000 1.156 170 A CA 1.438 53.635 52.037 0.267 0.000 0.671 170 A CB -0.442 18.793 19.000 0.392 0.000 0.794 170 A HN 0.748 nan 8.150 nan 0.000 0.459 171 D N -0.635 119.827 120.400 0.104 0.000 2.328 171 D HA 0.084 4.724 4.640 0.000 0.000 0.221 171 D C 0.032 176.352 176.300 0.034 0.000 1.072 171 D CA -0.019 54.017 54.000 0.058 0.000 0.850 171 D CB -0.117 40.742 40.800 0.099 0.000 0.922 171 D HN 0.402 nan 8.370 nan 0.000 0.516 172 E N 0.318 120.544 120.200 0.043 0.000 2.249 172 E HA 0.162 4.512 4.350 0.000 0.000 0.280 172 E C 1.578 178.183 176.600 0.009 0.000 1.016 172 E CA -0.469 55.951 56.400 0.033 0.000 0.830 172 E CB 2.273 32.007 29.700 0.057 0.000 1.081 172 E HN -0.069 nan 8.360 nan 0.000 0.395 173 V N 1.637 121.551 119.914 0.000 0.000 2.332 173 V HA -0.180 3.940 4.120 0.000 0.000 0.248 173 V C 0.974 177.074 176.094 0.009 0.000 1.055 173 V CA 1.174 63.468 62.300 -0.009 0.000 1.038 173 V CB -0.488 31.330 31.823 -0.009 0.000 0.651 173 V HN 0.625 nan 8.190 nan 0.000 0.450 174 N N 2.223 120.937 118.700 0.023 0.000 2.452 174 N HA 0.022 4.762 4.740 0.000 0.000 0.266 174 N C 0.809 176.356 175.510 0.062 0.000 1.175 174 N CA 0.902 53.974 53.050 0.038 0.000 0.945 174 N CB 1.379 39.890 38.487 0.040 0.000 1.063 174 N HN 0.685 nan 8.380 nan 0.000 0.472 175 T N -0.110 114.478 114.554 0.058 0.000 3.244 175 T HA 0.114 4.464 4.350 0.000 0.000 0.254 175 T C 0.656 175.440 174.700 0.140 0.000 1.024 175 T CA -0.377 61.772 62.100 0.081 0.000 0.920 175 T CB 0.165 69.024 68.868 -0.016 0.000 1.042 175 T HN 0.306 nan 8.240 nan 0.000 0.572 176 D N 1.293 121.775 120.400 0.137 0.000 2.087 176 D HA -0.118 4.522 4.640 0.000 0.000 0.192 176 D C 1.407 177.840 176.300 0.222 0.000 0.993 176 D CA 1.348 55.437 54.000 0.149 0.000 0.828 176 D CB -0.378 40.497 40.800 0.125 0.000 0.968 176 D HN 0.456 nan 8.370 nan 0.000 0.448 177 Y N 0.196 120.577 120.300 0.135 0.000 2.242 177 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 177 Y C 2.199 178.229 175.900 0.217 0.000 1.137 177 Y CA 0.842 59.050 58.100 0.179 0.000 1.181 177 Y CB -0.484 38.061 38.460 0.142 0.000 0.989 177 Y HN -0.098 nan 8.280 nan 0.000 0.527 178 F N -0.055 119.950 119.950 0.093 0.000 2.095 178 F HA -0.286 4.241 4.527 0.000 0.000 0.298 178 F C 2.505 178.224 175.800 -0.135 0.000 1.104 178 F CA 2.177 60.115 58.000 -0.103 0.000 1.232 178 F CB -0.709 38.187 39.000 -0.173 0.000 0.987 178 F HN -0.097 nan 8.300 nan 0.000 0.475 179 S N -0.671 115.095 115.700 0.110 0.000 2.370 179 S HA -0.269 4.201 4.470 0.000 0.000 0.226 179 S C 1.739 176.347 174.600 0.014 0.000 1.033 179 S CA 1.448 59.671 58.200 0.039 0.000 1.011 179 S CB -0.892 62.347 63.200 0.065 0.000 0.852 179 S HN 0.663 nan 8.310 nan 0.000 0.457 180 Y N 2.196 122.431 120.300 -0.108 0.000 2.145 180 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 180 Y C 2.345 178.142 175.900 -0.172 0.000 1.145 180 Y CA 1.717 59.727 58.100 -0.149 0.000 1.148 180 Y CB -0.670 37.644 38.460 -0.243 0.000 0.981 180 Y HN 0.247 nan 8.280 nan 0.000 0.507 181 Q N -1.295 118.249 119.800 -0.428 0.000 2.050 181 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 181 Q C 2.145 178.047 176.000 -0.163 0.000 0.980 181 Q CA 2.023 57.593 55.803 -0.388 0.000 0.840 181 Q CB -0.610 28.063 28.738 -0.108 0.000 0.898 181 Q HN 0.672 nan 8.270 nan 0.000 0.424 182 Y N 1.263 121.411 120.300 -0.254 0.000 2.145 182 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 182 Y C 2.365 178.254 175.900 -0.019 0.000 1.145 182 Y CA 1.908 59.961 58.100 -0.079 0.000 1.148 182 Y CB -0.282 38.028 38.460 -0.251 0.000 0.981 182 Y HN 0.013 nan 8.280 nan 0.000 0.507 183 T N 0.695 115.255 114.554 0.011 0.000 2.821 183 T HA -0.138 4.212 4.350 0.000 0.000 0.267 183 T C 2.017 176.619 174.700 -0.162 0.000 1.046 183 T CA 1.135 63.204 62.100 -0.051 0.000 1.139 183 T CB -0.167 68.691 68.868 -0.016 0.000 0.871 183 T HN 0.221 nan 8.240 nan 0.000 0.454 184 R N -0.032 120.294 120.500 -0.291 0.000 2.092 184 R HA 0.015 4.355 4.340 0.000 0.000 0.231 184 R C 2.169 178.322 176.300 -0.243 0.000 1.119 184 R CA 0.860 56.765 56.100 -0.325 0.000 0.970 184 R CB -0.637 29.306 30.300 -0.596 0.000 0.864 184 R HN 0.388 nan 8.270 nan 0.000 0.440 185 F N 1.611 121.326 119.950 -0.392 0.000 2.134 185 F HA -0.140 4.387 4.527 0.000 0.000 0.299 185 F C 2.026 177.580 175.800 -0.411 0.000 1.097 185 F CA 1.194 58.944 58.000 -0.416 0.000 1.264 185 F CB -0.549 38.206 39.000 -0.408 0.000 1.001 185 F HN -0.085 nan 8.300 nan 0.000 0.479 186 L N -0.605 120.393 121.223 -0.376 0.000 2.042 186 L HA -0.298 4.042 4.340 0.000 0.000 0.210 186 L C 2.766 179.433 176.870 -0.339 0.000 1.076 186 L CA 1.994 56.609 54.840 -0.374 0.000 0.749 186 L CB -1.104 40.830 42.059 -0.209 0.000 0.893 186 L HN 0.323 nan 8.230 nan 0.000 0.432 187 H N 0.061 118.892 119.070 -0.399 0.000 2.357 187 H HA -0.148 4.408 4.556 0.000 0.000 0.301 187 H C 2.353 177.211 175.328 -0.782 0.000 1.082 187 H CA 1.550 57.336 56.048 -0.438 0.000 1.342 187 H CB 0.161 29.716 29.762 -0.343 0.000 1.389 187 H HN 0.273 nan 8.280 nan 0.000 0.511 188 M N 0.464 119.391 119.600 -1.122 0.000 2.229 188 M HA -0.139 4.341 4.480 0.000 0.000 0.264 188 M C 2.501 178.227 176.300 -0.957 0.000 1.063 188 M CA 0.905 55.259 55.300 -1.575 0.000 1.114 188 M CB -0.024 31.963 32.600 -1.022 0.000 1.387 188 M HN 0.274 nan 8.290 nan 0.000 0.420 189 L N -0.225 120.549 121.223 -0.748 0.000 2.131 189 L HA -0.202 4.138 4.340 0.000 0.000 0.210 189 L C 2.292 178.952 176.870 -0.349 0.000 1.092 189 L CA 1.026 55.531 54.840 -0.559 0.000 0.759 189 L CB -0.612 41.062 42.059 -0.642 0.000 0.903 189 L HN 0.257 nan 8.230 nan 0.000 0.435 190 E N -0.463 119.513 120.200 -0.374 0.000 2.409 190 E HA -0.195 4.155 4.350 0.000 0.000 0.198 190 E C 1.621 178.222 176.600 0.001 0.000 1.024 190 E CA 0.775 57.072 56.400 -0.170 0.000 0.861 190 E CB -0.067 29.556 29.700 -0.129 0.000 0.788 190 E HN 0.362 nan 8.360 nan 0.000 0.521 191 W N 0.211 121.395 121.300 -0.194 0.000 3.047 191 W HA 0.194 4.854 4.660 0.000 0.000 0.250 191 W C -0.091 176.367 176.519 -0.103 0.000 1.314 191 W CA -0.133 57.122 57.345 -0.150 0.000 1.540 191 W CB -0.610 28.747 29.460 -0.172 0.000 1.127 191 W HN -0.009 nan 8.180 nan 0.000 0.679 192 L N 3.098 124.377 121.223 0.093 0.000 2.312 192 L HA 0.170 4.510 4.340 0.000 0.000 0.281 192 L C -0.211 176.677 176.870 0.030 0.000 1.070 192 L CA -1.593 53.274 54.840 0.045 0.000 0.805 192 L CB 1.079 43.137 42.059 -0.002 0.000 1.174 192 L HN -0.347 nan 8.230 nan 0.000 0.434 193 P HA -0.093 nan 4.420 nan 0.000 0.218 193 P C 0.114 177.425 177.300 0.018 0.000 1.148 193 P CA 0.875 63.989 63.100 0.024 0.000 0.822 193 P CB 0.302 32.016 31.700 0.024 0.000 0.784 194 S N -2.073 113.637 115.700 0.016 0.000 2.550 194 S HA 0.452 4.922 4.470 0.000 0.000 0.270 194 S C -0.450 174.154 174.600 0.006 0.000 1.145 194 S CA -1.127 57.081 58.200 0.013 0.000 0.852 194 S CB 2.018 65.231 63.200 0.022 0.000 1.119 194 S HN -0.191 nan 8.310 nan 0.000 0.465 195 R N 2.305 122.807 120.500 0.004 0.000 2.370 195 R HA 0.362 4.702 4.340 0.000 0.000 0.309 195 R C -2.072 174.240 176.300 0.019 0.000 1.059 195 R CA -1.176 54.923 56.100 -0.001 0.000 0.981 195 R CB 0.062 30.367 30.300 0.009 0.000 0.972 195 R HN 0.620 nan 8.270 nan 0.000 0.437 196 P HA 0.187 nan 4.420 nan 0.000 0.276 196 P C -2.000 175.329 177.300 0.048 0.000 1.261 196 P CA -1.195 61.924 63.100 0.032 0.000 0.800 196 P CB 0.388 32.099 31.700 0.017 0.000 1.066 197 P HA -0.029 nan 4.420 nan 0.000 0.220 197 P C 0.258 177.626 177.300 0.113 0.000 1.148 197 P CA 1.289 64.437 63.100 0.080 0.000 0.803 197 P CB 0.343 32.087 31.700 0.074 0.000 0.782 198 L N 0.219 121.509 121.223 0.113 0.000 2.319 198 L HA 0.396 4.736 4.340 0.000 0.000 0.281 198 L C -0.512 176.513 176.870 0.259 0.000 1.005 198 L CA -0.882 54.079 54.840 0.202 0.000 0.828 198 L CB 2.535 44.730 42.059 0.226 0.000 1.227 198 L HN -0.359 nan 8.230 nan 0.000 0.415 199 V N 2.823 122.901 119.914 0.274 0.000 2.444 199 V HA 0.479 4.599 4.120 0.000 0.000 0.294 199 V C -0.755 175.521 176.094 0.304 0.000 1.022 199 V CA -0.596 61.816 62.300 0.188 0.000 0.850 199 V CB 1.487 33.309 31.823 -0.003 0.000 0.992 199 V HN 0.889 nan 8.190 nan 0.000 0.426 200 H N 1.482 120.638 119.070 0.143 0.000 2.961 200 H HA 0.729 5.285 4.556 0.000 0.000 0.371 200 H C 0.273 175.604 175.328 0.005 0.000 1.190 200 H CA -0.400 55.729 56.048 0.135 0.000 1.138 200 H CB 1.746 31.582 29.762 0.124 0.000 1.816 200 H HN 0.608 nan 8.280 nan 0.000 0.551 201 C N -0.364 118.991 119.300 0.092 0.000 4.717 201 C HA 0.767 5.227 4.460 0.000 0.000 0.495 201 C C 0.897 175.892 174.990 0.008 0.000 1.530 201 C CA 0.244 59.114 59.018 -0.248 0.000 2.309 201 C CB -0.482 26.954 27.740 -0.507 0.000 3.351 201 C HN 1.017 nan 8.230 nan 0.000 0.587 202 A N 3.402 126.438 122.820 0.361 0.000 2.363 202 A HA 0.636 4.957 4.320 0.000 0.000 0.270 202 A C 0.255 178.080 177.584 0.401 0.000 1.121 202 A CA 0.205 52.538 52.037 0.494 0.000 0.800 202 A CB 0.291 19.593 19.000 0.503 0.000 1.052 202 A HN 0.817 nan 8.150 nan 0.000 0.493 203 N N 1.178 120.136 118.700 0.429 0.000 2.823 203 N HA 0.294 5.034 4.740 0.000 0.000 0.324 203 N C 0.874 176.606 175.510 0.370 0.000 1.336 203 N CA -0.038 53.247 53.050 0.392 0.000 0.861 203 N CB -0.302 38.429 38.487 0.408 0.000 1.157 203 N HN 0.268 nan 8.380 nan 0.000 0.585 204 S N -0.540 115.349 115.700 0.316 0.000 2.353 204 S HA -0.125 4.345 4.470 0.000 0.000 0.222 204 S C 1.910 176.644 174.600 0.222 0.000 1.035 204 S CA 1.695 60.069 58.200 0.290 0.000 1.025 204 S CB -0.970 62.258 63.200 0.046 0.000 0.902 204 S HN 0.723 nan 8.310 nan 0.000 0.440 205 A N 1.575 124.497 122.820 0.169 0.000 1.883 205 A HA 0.003 4.323 4.320 0.000 0.000 0.217 205 A C 2.373 179.970 177.584 0.021 0.000 1.186 205 A CA 1.992 54.072 52.037 0.071 0.000 0.624 205 A CB -1.235 17.814 19.000 0.082 0.000 0.822 205 A HN 0.543 nan 8.150 nan 0.000 0.444 206 A N 0.143 123.073 122.820 0.182 0.000 1.902 206 A HA -0.085 4.235 4.320 0.000 0.000 0.217 206 A C 2.510 180.216 177.584 0.204 0.000 1.181 206 A CA 2.424 54.614 52.037 0.255 0.000 0.623 206 A CB -0.964 18.418 19.000 0.637 0.000 0.818 206 A HN 1.008 nan 8.150 nan 0.000 0.443 207 S N -0.237 115.600 115.700 0.229 0.000 2.406 207 S HA 0.010 4.481 4.470 0.000 0.000 0.228 207 S C 1.789 176.417 174.600 0.047 0.000 1.020 207 S CA 1.259 59.562 58.200 0.171 0.000 0.965 207 S CB -0.546 62.770 63.200 0.193 0.000 0.798 207 S HN 0.426 nan 8.310 nan 0.000 0.488 208 L N 0.392 121.617 121.223 0.004 0.000 2.179 208 L HA 0.150 4.490 4.340 0.000 0.000 0.208 208 L C 3.045 179.779 176.870 -0.226 0.000 1.096 208 L CA 0.780 55.566 54.840 -0.091 0.000 0.779 208 L CB -0.244 41.755 42.059 -0.101 0.000 0.922 208 L HN 0.257 nan 8.230 nan 0.000 0.443 209 R N -0.519 119.742 120.500 -0.399 0.000 2.112 209 R HA 0.060 4.401 4.340 0.000 0.000 0.216 209 R C -0.031 175.697 176.300 -0.953 0.000 1.080 209 R CA 0.750 56.364 56.100 -0.811 0.000 0.996 209 R CB 0.228 29.753 30.300 -1.291 0.000 0.902 209 R HN 0.142 nan 8.270 nan 0.000 0.449 210 F N 0.156 120.057 119.950 -0.081 0.000 2.523 210 F HA 0.368 4.895 4.527 -0.000 0.000 0.322 210 F C -1.983 173.823 175.800 0.009 0.000 1.361 210 F CA -2.821 55.143 58.000 -0.061 0.000 1.151 210 F CB 1.278 40.216 39.000 -0.104 0.000 1.391 210 F HN -0.198 nan 8.300 nan 0.000 0.566 211 P HA -0.198 nan 4.420 nan 0.000 0.217 211 P C 1.193 178.547 177.300 0.090 0.000 1.148 211 P CA 1.674 64.822 63.100 0.079 0.000 0.828 211 P CB 0.186 31.904 31.700 0.031 0.000 0.783 212 D N -1.613 118.838 120.400 0.085 0.000 2.347 212 D HA -0.067 4.574 4.640 0.000 0.000 0.213 212 D C 0.984 177.307 176.300 0.038 0.000 0.985 212 D CA 0.478 54.506 54.000 0.047 0.000 0.879 212 D CB -0.179 40.639 40.800 0.030 0.000 0.919 212 D HN 0.164 nan 8.370 nan 0.000 0.526 213 R N 1.174 121.739 120.500 0.107 0.000 2.696 213 R HA 0.123 4.463 4.340 0.000 0.000 0.355 213 R C 0.910 177.410 176.300 0.334 0.000 1.138 213 R CA 0.157 56.333 56.100 0.128 0.000 1.059 213 R CB 0.266 30.572 30.300 0.009 0.000 1.380 213 R HN 0.259 nan 8.270 nan 0.000 0.578 214 T N -3.389 111.327 114.554 0.269 0.000 3.054 214 T HA 0.197 4.547 4.350 0.000 0.000 0.255 214 T C 0.727 175.755 174.700 0.548 0.000 1.035 214 T CA -0.233 62.127 62.100 0.434 0.000 0.941 214 T CB -0.175 68.872 68.868 0.299 0.000 1.026 214 T HN 0.102 nan 8.240 nan 0.000 0.533 215 F N 2.699 122.783 119.950 0.223 0.000 2.183 215 F HA -0.317 4.210 4.527 0.000 0.000 0.318 215 F C 1.351 177.220 175.800 0.115 0.000 0.958 215 F CA 1.557 59.660 58.000 0.173 0.000 0.912 215 F CB -1.193 37.938 39.000 0.218 0.000 4.135 215 F HN 0.396 nan 8.300 nan 0.000 0.137 216 N N 1.305 120.212 118.700 0.346 0.000 2.204 216 N HA 0.272 5.012 4.740 0.000 0.000 0.219 216 N C -0.270 175.301 175.510 0.102 0.000 1.151 216 N CA 0.618 53.750 53.050 0.136 0.000 0.867 216 N CB 1.733 40.266 38.487 0.075 0.000 1.043 216 N HN 0.677 nan 8.380 nan 0.000 0.516 217 M N 1.435 121.157 119.600 0.203 0.000 2.333 217 M HA 0.223 4.703 4.480 0.000 0.000 0.286 217 M C -2.101 174.308 176.300 0.181 0.000 1.113 217 M CA -0.725 54.669 55.300 0.156 0.000 0.959 217 M CB 2.446 35.104 32.600 0.097 0.000 1.776 217 M HN -0.086 nan 8.290 nan 0.000 0.492 218 V N 1.938 121.931 119.914 0.131 0.000 2.667 218 V HA 0.726 4.847 4.120 0.000 0.000 0.308 218 V C -0.834 175.342 176.094 0.136 0.000 1.048 218 V CA -0.720 61.684 62.300 0.173 0.000 0.928 218 V CB 1.971 33.890 31.823 0.159 0.000 1.004 218 V HN 0.972 nan 8.190 nan 0.000 0.444 219 R N 3.428 124.046 120.500 0.197 0.000 2.278 219 R HA 0.427 4.767 4.340 0.000 0.000 0.322 219 R C -1.373 175.089 176.300 0.270 0.000 1.058 219 R CA -0.328 55.873 56.100 0.168 0.000 0.991 219 R CB 1.102 31.495 30.300 0.156 0.000 1.140 219 R HN 0.744 nan 8.270 nan 0.000 0.518 220 F N 2.390 122.359 119.950 0.031 0.000 2.413 220 F HA 0.378 4.905 4.527 0.000 0.000 0.359 220 F C 0.676 176.447 175.800 -0.047 0.000 1.122 220 F CA -0.203 57.801 58.000 0.007 0.000 1.160 220 F CB 0.925 39.904 39.000 -0.036 0.000 1.146 220 F HN 0.534 nan 8.300 nan 0.000 0.514 221 G N 4.967 113.609 108.800 -0.264 0.000 2.727 221 G HA2 0.008 3.968 3.960 0.000 0.000 0.212 221 G HA3 0.008 3.968 3.960 0.000 0.000 0.212 221 G C 1.072 175.656 174.900 -0.527 0.000 2.076 221 G CA 0.194 45.097 45.100 -0.327 0.000 0.744 221 G HN 0.576 nan 8.290 nan 0.000 0.775 222 I N 1.931 122.398 120.570 -0.172 0.000 2.181 222 I HA -0.274 3.896 4.170 0.000 0.000 0.247 222 I C 2.877 178.821 176.117 -0.288 0.000 1.081 222 I CA 2.228 63.446 61.300 -0.136 0.000 1.340 222 I CB -0.223 37.582 38.000 -0.324 0.000 1.036 222 I HN 0.270 nan 8.210 nan 0.000 0.417 223 A N -0.379 122.138 122.820 -0.504 0.000 2.070 223 A HA -0.239 4.081 4.320 0.000 0.000 0.220 223 A C 2.414 179.674 177.584 -0.539 0.000 1.159 223 A CA 1.754 53.507 52.037 -0.474 0.000 0.656 223 A CB -0.835 17.937 19.000 -0.381 0.000 0.800 223 A HN 0.654 nan 8.150 nan 0.000 0.453 224 M N -1.501 117.511 119.600 -0.980 0.000 2.213 224 M HA -0.144 4.336 4.480 0.000 0.000 0.263 224 M C 0.931 176.869 176.300 -0.602 0.000 1.062 224 M CA 1.639 56.521 55.300 -0.696 0.000 1.105 224 M CB -0.169 31.886 32.600 -0.909 0.000 1.385 224 M HN 0.459 nan 8.290 nan 0.000 0.417 225 Y N 0.042 120.138 120.300 -0.339 0.000 2.471 225 Y HA 0.360 4.910 4.550 0.000 0.000 0.286 225 Y C 1.563 177.400 175.900 -0.105 0.000 1.188 225 Y CA 0.361 58.284 58.100 -0.295 0.000 1.286 225 Y CB -0.371 37.779 38.460 -0.516 0.000 1.072 225 Y HN 0.491 nan 8.280 nan 0.000 0.517 226 G N 0.434 109.230 108.800 -0.006 0.000 2.143 226 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 226 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 226 G C -0.206 174.710 174.900 0.026 0.000 0.981 226 G CA -0.044 45.081 45.100 0.041 0.000 0.665 226 G HN 0.284 nan 8.290 nan 0.000 0.528 227 L N 0.617 121.831 121.223 -0.015 0.000 2.307 227 L HA 0.759 5.099 4.340 0.000 0.000 0.284 227 L C 0.925 177.739 176.870 -0.094 0.000 1.023 227 L CA -0.603 54.208 54.840 -0.048 0.000 0.810 227 L CB 1.812 43.824 42.059 -0.078 0.000 1.231 227 L HN 0.270 nan 8.230 nan 0.000 0.423 228 A N 4.301 127.082 122.820 -0.066 0.000 2.440 228 A HA 0.372 4.693 4.320 0.000 0.000 0.251 228 A C -1.656 175.896 177.584 -0.054 0.000 1.089 228 A CA -1.085 50.916 52.037 -0.060 0.000 0.779 228 A CB 0.135 19.113 19.000 -0.036 0.000 1.022 228 A HN 0.630 nan 8.150 nan 0.000 0.492 229 P HA -0.116 nan 4.420 nan 0.000 0.217 229 P C 0.355 177.738 177.300 0.140 0.000 1.151 229 P CA 2.113 65.264 63.100 0.084 0.000 0.849 229 P CB 0.107 31.869 31.700 0.102 0.000 0.787 230 S N -6.107 109.633 115.700 0.067 0.000 2.567 230 S HA 0.405 4.875 4.470 0.000 0.000 0.270 230 S C -2.715 171.899 174.600 0.023 0.000 1.152 230 S CA -1.252 56.986 58.200 0.064 0.000 0.835 230 S CB 1.335 64.575 63.200 0.066 0.000 1.115 230 S HN -0.290 nan 8.310 nan 0.000 0.459 231 P HA 0.114 nan 4.420 nan 0.000 0.219 231 P C 1.766 179.066 177.300 -0.001 0.000 1.150 231 P CA 1.616 64.720 63.100 0.008 0.000 0.814 231 P CB -0.359 31.349 31.700 0.012 0.000 0.787 232 G N 1.182 109.983 108.800 0.002 0.000 2.476 232 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 232 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 232 G C 1.296 176.183 174.900 -0.022 0.000 1.164 232 G CA 1.055 46.151 45.100 -0.007 0.000 0.768 232 G HN 0.437 nan 8.290 nan 0.000 0.560 233 I N -2.356 118.196 120.570 -0.030 0.000 3.812 233 I HA 0.342 4.512 4.170 0.000 0.000 0.320 233 I C 1.983 178.062 176.117 -0.063 0.000 1.276 233 I CA 0.044 61.309 61.300 -0.058 0.000 1.164 233 I CB 0.068 38.019 38.000 -0.081 0.000 1.009 233 I HN -0.027 nan 8.210 nan 0.000 0.431 234 K N 2.385 122.759 120.400 -0.043 0.000 2.034 234 K HA -0.111 4.209 4.320 0.000 0.000 0.214 234 K C -0.344 176.226 176.600 -0.051 0.000 1.051 234 K CA 2.181 58.442 56.287 -0.043 0.000 0.931 234 K CB -1.246 31.241 32.500 -0.023 0.000 0.715 234 K HN 0.429 nan 8.250 nan 0.000 0.446 235 P HA -0.102 nan 4.420 nan 0.000 0.233 235 P C 0.856 178.119 177.300 -0.061 0.000 1.167 235 P CA 1.088 64.163 63.100 -0.043 0.000 0.770 235 P CB 0.065 31.747 31.700 -0.031 0.000 0.837 236 L N -1.087 120.086 121.223 -0.083 0.000 2.558 236 L HA 0.135 4.475 4.340 0.000 0.000 0.225 236 L C 1.237 178.021 176.870 -0.143 0.000 1.128 236 L CA -0.038 54.734 54.840 -0.114 0.000 0.868 236 L CB -0.439 41.535 42.059 -0.141 0.000 1.006 236 L HN -0.056 nan 8.230 nan 0.000 0.454 237 L N 2.421 123.562 121.223 -0.137 0.000 2.410 237 L HA 0.083 4.424 4.340 0.000 0.000 0.273 237 L C -0.457 176.312 176.870 -0.168 0.000 1.152 237 L CA -1.071 53.657 54.840 -0.187 0.000 0.855 237 L CB 0.425 42.365 42.059 -0.198 0.000 1.129 237 L HN -0.075 nan 8.230 nan 0.000 0.463 238 P HA -0.141 nan 4.420 nan 0.000 0.217 238 P C -0.495 176.817 177.300 0.019 0.000 1.150 238 P CA 1.430 64.480 63.100 -0.082 0.000 0.832 238 P CB 0.095 31.767 31.700 -0.048 0.000 0.787 239 Y N -1.631 118.660 120.300 -0.014 0.000 2.545 239 Y HA 0.755 5.305 4.550 0.000 0.000 0.348 239 Y C -2.878 173.026 175.900 0.006 0.000 1.002 239 Y CA -3.968 54.129 58.100 -0.004 0.000 1.039 239 Y CB -0.394 38.062 38.460 -0.006 0.000 1.271 239 Y HN -0.268 nan 8.280 nan 0.000 0.467 240 P HA 0.206 nan 4.420 nan 0.000 0.271 240 P C -0.834 176.581 177.300 0.191 0.000 1.216 240 P CA 0.025 63.199 63.100 0.122 0.000 0.771 240 P CB 1.491 33.251 31.700 0.100 0.000 0.864 241 L N 2.994 124.277 121.223 0.101 0.000 2.357 241 L HA 0.378 4.718 4.340 0.000 0.000 0.273 241 L C 0.975 177.907 176.870 0.103 0.000 1.080 241 L CA -0.530 54.382 54.840 0.119 0.000 0.803 241 L CB 0.742 42.825 42.059 0.040 0.000 1.174 241 L HN 0.296 nan 8.230 nan 0.000 0.443 242 K N 2.185 122.652 120.400 0.112 0.000 2.367 242 K HA 0.224 4.544 4.320 0.000 0.000 0.263 242 K C -0.641 176.020 176.600 0.101 0.000 1.000 242 K CA -0.496 55.849 56.287 0.097 0.000 0.891 242 K CB 1.411 33.970 32.500 0.098 0.000 1.117 242 K HN 0.430 nan 8.250 nan 0.000 0.443 243 E N 1.854 122.114 120.200 0.100 0.000 2.415 243 E HA -0.018 4.332 4.350 0.000 0.000 0.263 243 E C 0.203 176.902 176.600 0.166 0.000 0.995 243 E CA 0.065 56.545 56.400 0.132 0.000 0.915 243 E CB 0.846 30.617 29.700 0.117 0.000 0.951 243 E HN 0.728 nan 8.360 nan 0.000 0.449 244 A N 5.166 128.138 122.820 0.253 0.000 2.140 244 A HA 0.116 4.436 4.320 0.000 0.000 0.209 244 A C 0.144 177.928 177.584 0.332 0.000 1.181 244 A CA -0.185 52.027 52.037 0.291 0.000 0.824 244 A CB 0.273 19.481 19.000 0.347 0.000 0.879 244 A HN 0.601 nan 8.150 nan 0.000 0.480 245 F N 1.646 121.711 119.950 0.192 0.000 2.399 245 F HA 0.531 5.058 4.527 0.000 0.000 0.334 245 F C 0.361 176.141 175.800 -0.033 0.000 1.097 245 F CA 0.041 58.061 58.000 0.032 0.000 1.076 245 F CB 1.468 40.410 39.000 -0.097 0.000 1.162 245 F HN 0.100 nan 8.300 nan 0.000 0.495 246 S N 6.013 121.486 115.700 -0.379 0.000 2.541 246 S HA 0.732 5.202 4.470 0.000 0.000 0.271 246 S C -1.918 172.239 174.600 -0.738 0.000 1.133 246 S CA -0.888 57.097 58.200 -0.357 0.000 0.876 246 S CB 1.844 64.924 63.200 -0.200 0.000 1.105 246 S HN 0.759 nan 8.310 nan 0.000 0.470 247 L N 2.627 123.374 121.223 -0.793 0.000 2.385 247 L HA 0.726 5.066 4.340 0.000 0.000 0.273 247 L C -1.152 175.013 176.870 -1.175 0.000 0.990 247 L CA -0.026 54.325 54.840 -0.816 0.000 0.821 247 L CB 1.515 43.357 42.059 -0.362 0.000 1.279 247 L HN 0.990 nan 8.230 nan 0.000 0.412 248 H N 2.239 120.783 119.070 -0.878 0.000 2.949 248 H HA 0.777 5.333 4.556 0.000 0.000 0.356 248 H C -1.119 173.565 175.328 -1.075 0.000 1.212 248 H CA -0.740 54.681 56.048 -1.045 0.000 1.136 248 H CB 2.192 31.092 29.762 -1.436 0.000 1.869 248 H HN 0.619 nan 8.280 nan 0.000 0.556 249 S N -0.321 115.034 115.700 -0.574 0.000 2.757 249 S HA 0.634 5.104 4.470 0.000 0.000 0.285 249 S C -1.430 173.184 174.600 0.023 0.000 1.196 249 S CA -0.747 57.325 58.200 -0.213 0.000 0.856 249 S CB 1.950 65.030 63.200 -0.201 0.000 1.212 249 S HN 0.629 nan 8.310 nan 0.000 0.516 250 R N 0.532 121.096 120.500 0.108 0.000 2.668 250 R HA 0.492 4.832 4.340 0.000 0.000 0.272 250 R C -1.293 175.050 176.300 0.071 0.000 1.019 250 R CA -0.778 55.393 56.100 0.119 0.000 0.894 250 R CB 1.292 31.705 30.300 0.189 0.000 1.228 250 R HN 0.533 nan 8.270 nan 0.000 0.460 251 L N 2.604 123.862 121.223 0.057 0.000 2.455 251 L HA 0.054 4.395 4.340 0.000 0.000 0.272 251 L C 1.426 178.342 176.870 0.077 0.000 1.174 251 L CA -0.086 54.788 54.840 0.057 0.000 0.869 251 L CB 0.768 42.858 42.059 0.051 0.000 1.130 251 L HN 0.621 nan 8.230 nan 0.000 0.474 252 V N -0.869 119.099 119.914 0.091 0.000 3.635 252 V HA 0.239 4.359 4.120 0.000 0.000 0.266 252 V C 0.487 176.678 176.094 0.162 0.000 1.316 252 V CA 0.006 62.364 62.300 0.097 0.000 1.060 252 V CB -0.373 31.493 31.823 0.072 0.000 0.820 252 V HN 0.841 nan 8.190 nan 0.000 0.447 253 H N -0.693 118.398 119.070 0.036 0.000 2.954 253 H HA 0.739 5.295 4.556 0.000 0.000 0.361 253 H C -2.132 173.234 175.328 0.064 0.000 1.122 253 H CA -0.537 55.537 56.048 0.043 0.000 1.217 253 H CB 2.780 32.560 29.762 0.030 0.000 1.776 253 H HN 0.099 nan 8.280 nan 0.000 0.533 254 V N 4.918 124.782 119.914 -0.083 0.000 2.760 254 V HA 0.381 4.501 4.120 0.000 0.000 0.309 254 V C -0.988 174.998 176.094 -0.180 0.000 1.077 254 V CA -0.699 61.565 62.300 -0.060 0.000 0.910 254 V CB 1.957 33.857 31.823 0.128 0.000 1.008 254 V HN 0.782 nan 8.190 nan 0.000 0.424 255 K N 2.575 122.894 120.400 -0.135 0.000 2.568 255 K HA 0.629 4.949 4.320 0.000 0.000 0.273 255 K C -1.459 174.857 176.600 -0.473 0.000 0.951 255 K CA -1.111 55.022 56.287 -0.257 0.000 0.854 255 K CB 2.661 34.953 32.500 -0.347 0.000 1.424 255 K HN 0.459 nan 8.250 nan 0.000 0.427 256 K N 3.158 123.032 120.400 -0.877 0.000 2.185 256 K HA 0.377 4.697 4.320 0.000 0.000 0.269 256 K C -0.937 175.329 176.600 -0.555 0.000 0.987 256 K CA -0.711 54.867 56.287 -1.181 0.000 0.865 256 K CB 0.845 32.346 32.500 -1.666 0.000 1.090 256 K HN 0.613 nan 8.250 nan 0.000 0.450 257 L N 3.067 124.054 121.223 -0.394 0.000 2.352 257 L HA 0.351 4.691 4.340 0.000 0.000 0.269 257 L C 0.258 177.022 176.870 -0.177 0.000 1.034 257 L CA -1.089 53.624 54.840 -0.211 0.000 0.806 257 L CB 1.702 43.694 42.059 -0.111 0.000 1.244 257 L HN 0.627 nan 8.230 nan 0.000 0.447 258 Q N 1.859 121.587 119.800 -0.120 0.000 2.215 258 Q HA 0.388 4.728 4.340 0.000 0.000 0.256 258 Q C -2.316 173.642 176.000 -0.070 0.000 0.972 258 Q CA -1.878 53.871 55.803 -0.090 0.000 0.889 258 Q CB 1.653 30.347 28.738 -0.074 0.000 1.281 258 Q HN 0.290 nan 8.270 nan 0.000 0.456 259 P HA -0.025 nan 4.420 nan 0.000 0.262 259 P C 0.401 177.668 177.300 -0.056 0.000 1.199 259 P CA 0.980 64.047 63.100 -0.055 0.000 0.763 259 P CB 0.399 32.074 31.700 -0.042 0.000 0.790 260 G N 2.547 111.306 108.800 -0.068 0.000 2.253 260 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 260 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 260 G C -0.013 174.852 174.900 -0.057 0.000 0.997 260 G CA -0.427 44.636 45.100 -0.062 0.000 0.640 260 G HN 0.550 nan 8.290 nan 0.000 0.496 261 E N 1.390 121.558 120.200 -0.054 0.000 2.373 261 E HA 0.420 4.770 4.350 0.000 0.000 0.267 261 E C 0.105 176.689 176.600 -0.026 0.000 1.032 261 E CA 0.150 56.528 56.400 -0.037 0.000 0.889 261 E CB 0.706 30.384 29.700 -0.036 0.000 0.984 261 E HN 0.333 nan 8.360 nan 0.000 0.425 262 K N 1.214 121.611 120.400 -0.005 0.000 2.118 262 K HA 0.489 4.809 4.320 0.000 0.000 0.254 262 K C -0.805 175.832 176.600 0.062 0.000 0.961 262 K CA -0.750 55.552 56.287 0.025 0.000 0.876 262 K CB 1.706 34.217 32.500 0.017 0.000 1.077 262 K HN 0.173 nan 8.250 nan 0.000 0.440 263 V N 1.281 121.271 119.914 0.128 0.000 2.540 263 V HA 0.300 4.420 4.120 0.000 0.000 0.302 263 V C 0.160 176.295 176.094 0.068 0.000 1.035 263 V CA -0.583 61.783 62.300 0.109 0.000 0.873 263 V CB 1.294 33.222 31.823 0.176 0.000 0.992 263 V HN 1.052 nan 8.190 nan 0.000 0.428 264 S N 2.701 118.392 115.700 -0.015 0.000 3.769 264 S HA -0.197 4.273 4.470 0.000 0.000 0.656 264 S C -0.445 174.115 174.600 -0.068 0.000 1.960 264 S CA -0.084 58.066 58.200 -0.083 0.000 2.104 264 S CB -0.580 62.620 63.200 0.001 0.000 0.328 264 S HN 0.732 nan 8.310 nan 0.000 1.640 265 Y N 1.504 121.842 120.300 0.064 0.000 2.904 265 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 265 Y C 1.951 177.884 175.900 0.054 0.000 1.263 265 Y CA 1.597 59.733 58.100 0.059 0.000 1.547 265 Y CB -0.366 38.133 38.460 0.065 0.000 1.272 265 Y HN 1.446 nan 8.280 nan 0.000 0.596 266 G N 1.832 110.770 108.800 0.231 0.000 2.189 266 G HA2 -0.151 3.809 3.960 0.000 0.000 0.267 266 G HA3 -0.151 3.809 3.960 0.000 0.000 0.267 266 G C 0.689 175.650 174.900 0.101 0.000 0.975 266 G CA 0.444 45.629 45.100 0.141 0.000 0.644 266 G HN 1.982 nan 8.290 nan 0.000 0.537 267 A N -1.922 120.952 122.820 0.091 0.000 2.610 267 A HA -0.101 4.219 4.320 0.000 0.000 0.299 267 A C 1.615 179.249 177.584 0.082 0.000 1.487 267 A CA 2.258 54.337 52.037 0.069 0.000 0.743 267 A CB -2.219 16.809 19.000 0.046 0.000 1.070 267 A HN 1.443 nan 8.150 nan 0.000 0.439 268 T N -1.390 113.232 114.554 0.112 0.000 2.904 268 T HA 0.078 4.428 4.350 0.000 0.000 0.267 268 T C 0.722 175.522 174.700 0.166 0.000 1.059 268 T CA 1.895 64.071 62.100 0.127 0.000 1.137 268 T CB -0.073 68.876 68.868 0.134 0.000 0.879 268 T HN 0.708 nan 8.240 nan 0.000 0.467 269 Y N 1.407 121.731 120.300 0.040 0.000 2.387 269 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 269 Y C -0.648 175.265 175.900 0.022 0.000 1.133 269 Y CA -0.752 57.371 58.100 0.038 0.000 1.152 269 Y CB 1.490 39.974 38.460 0.039 0.000 1.215 269 Y HN -0.179 nan 8.280 nan 0.000 0.466 270 T N 4.964 119.125 114.554 -0.656 0.000 2.928 270 T HA 0.653 5.003 4.350 0.000 0.000 0.296 270 T C -0.823 173.442 174.700 -0.724 0.000 1.000 270 T CA -0.600 61.217 62.100 -0.471 0.000 0.989 270 T CB 1.038 69.757 68.868 -0.249 0.000 1.005 270 T HN 0.856 nan 8.240 nan 0.000 0.442 271 A N 2.474 125.057 122.820 -0.395 0.000 2.425 271 A HA 0.410 4.730 4.320 0.000 0.000 0.249 271 A C 0.914 178.397 177.584 -0.168 0.000 1.084 271 A CA -0.105 51.796 52.037 -0.226 0.000 0.781 271 A CB 0.438 19.417 19.000 -0.034 0.000 1.019 271 A HN 0.887 nan 8.150 nan 0.000 0.490 272 Q N 0.001 119.732 119.800 -0.115 0.000 2.402 272 Q HA 0.131 4.471 4.340 0.000 0.000 0.231 272 Q C 0.506 176.483 176.000 -0.038 0.000 0.888 272 Q CA 1.349 57.106 55.803 -0.076 0.000 0.938 272 Q CB 0.668 29.367 28.738 -0.065 0.000 1.086 272 Q HN 0.914 nan 8.270 nan 0.000 0.543 273 T N -1.473 113.071 114.554 -0.017 0.000 2.718 273 T HA 0.363 4.713 4.350 0.000 0.000 0.267 273 T C -0.612 174.082 174.700 -0.011 0.000 0.957 273 T CA -0.888 61.210 62.100 -0.004 0.000 1.025 273 T CB 0.909 69.789 68.868 0.020 0.000 1.355 273 T HN -0.144 nan 8.240 nan 0.000 0.572 274 E N 1.887 122.085 120.200 -0.003 0.000 2.129 274 E HA 0.238 4.588 4.350 0.000 0.000 0.283 274 E C -0.375 176.219 176.600 -0.009 0.000 1.080 274 E CA -0.245 56.133 56.400 -0.037 0.000 0.867 274 E CB 0.327 30.015 29.700 -0.020 0.000 1.056 274 E HN 0.555 nan 8.360 nan 0.000 0.404 275 E N 2.751 122.913 120.200 -0.065 0.000 2.312 275 E HA 0.349 4.699 4.350 0.000 0.000 0.267 275 E C -1.168 175.359 176.600 -0.122 0.000 0.894 275 E CA -1.044 55.370 56.400 0.023 0.000 0.773 275 E CB 0.977 30.736 29.700 0.097 0.000 1.241 275 E HN 0.229 nan 8.360 nan 0.000 0.432 276 W N 1.989 123.294 121.300 0.009 0.000 2.331 276 W HA 0.359 5.019 4.660 0.000 0.000 0.306 276 W C -0.538 175.970 176.519 -0.018 0.000 1.162 276 W CA -0.552 56.786 57.345 -0.012 0.000 1.232 276 W CB 0.795 30.244 29.460 -0.019 0.000 1.235 276 W HN 0.333 nan 8.180 nan 0.000 0.479 277 I N 3.602 124.220 120.570 0.080 0.000 2.377 277 I HA 0.503 4.673 4.170 0.000 0.000 0.293 277 I C 0.681 176.808 176.117 0.017 0.000 0.987 277 I CA -0.704 60.613 61.300 0.029 0.000 1.185 277 I CB 0.824 38.812 38.000 -0.021 0.000 1.341 277 I HN 0.519 nan 8.210 nan 0.000 0.455 278 G N 4.018 112.831 108.800 0.021 0.000 2.420 278 G HA2 0.649 4.609 3.960 0.000 0.000 0.331 278 G HA3 0.649 4.609 3.960 0.000 0.000 0.331 278 G C -0.864 174.043 174.900 0.011 0.000 1.168 278 G CA -0.264 44.847 45.100 0.018 0.000 0.936 278 G HN 0.491 nan 8.290 nan 0.000 0.479 279 T N 1.710 116.285 114.554 0.036 0.000 2.792 279 T HA 0.541 4.891 4.350 0.000 0.000 0.280 279 T C 0.159 174.884 174.700 0.042 0.000 0.990 279 T CA -0.185 61.943 62.100 0.047 0.000 0.960 279 T CB 1.005 69.930 68.868 0.094 0.000 0.939 279 T HN 0.593 nan 8.240 nan 0.000 0.439 280 I N 1.028 121.604 120.570 0.010 0.000 2.530 280 I HA 0.589 4.759 4.170 0.000 0.000 0.297 280 I C -2.498 173.610 176.117 -0.016 0.000 1.011 280 I CA -3.321 57.972 61.300 -0.012 0.000 1.107 280 I CB 2.504 40.463 38.000 -0.068 0.000 1.285 280 I HN 0.258 nan 8.210 nan 0.000 0.436 281 P HA 0.318 nan 4.420 nan 0.000 0.218 281 P C -0.612 176.665 177.300 -0.038 0.000 1.793 281 P CA 0.359 63.458 63.100 -0.003 0.000 0.941 281 P CB 0.112 31.832 31.700 0.033 0.000 1.919 282 I N -0.038 120.489 120.570 -0.071 0.000 2.644 282 I HA 0.670 4.840 4.170 0.000 0.000 0.291 282 I C -0.736 175.362 176.117 -0.032 0.000 1.180 282 I CA -0.599 60.642 61.300 -0.098 0.000 1.040 282 I CB 2.299 40.157 38.000 -0.237 0.000 1.255 282 I HN 0.144 nan 8.210 nan 0.000 0.422 283 G N 4.057 112.865 108.800 0.013 0.000 3.086 283 G HA2 0.236 4.196 3.960 0.000 0.000 0.282 283 G HA3 0.236 4.196 3.960 0.000 0.000 0.282 283 G C -0.327 174.660 174.900 0.145 0.000 1.343 283 G CA -0.178 44.961 45.100 0.065 0.000 0.895 283 G HN 0.692 nan 8.290 nan 0.000 0.557 284 Y N -1.316 119.072 120.300 0.147 0.000 2.421 284 Y HA 0.283 4.833 4.550 0.000 0.000 0.292 284 Y C 2.386 178.334 175.900 0.080 0.000 1.136 284 Y CA 1.145 59.309 58.100 0.107 0.000 1.255 284 Y CB -0.641 37.854 38.460 0.059 0.000 0.991 284 Y HN 0.326 nan 8.280 nan 0.000 0.552 285 A N 0.311 123.118 122.820 -0.021 0.000 2.209 285 A HA -0.052 4.268 4.320 0.000 0.000 0.212 285 A C 1.350 178.950 177.584 0.027 0.000 1.158 285 A CA 1.156 53.219 52.037 0.043 0.000 0.742 285 A CB -0.495 18.472 19.000 -0.056 0.000 0.790 285 A HN 0.525 nan 8.150 nan 0.000 0.472 286 D N -1.329 119.091 120.400 0.034 0.000 2.369 286 D HA 0.249 4.889 4.640 0.000 0.000 0.211 286 D C 1.315 177.670 176.300 0.091 0.000 1.077 286 D CA 0.976 54.983 54.000 0.012 0.000 0.842 286 D CB 0.515 41.314 40.800 -0.002 0.000 0.947 286 D HN 0.535 nan 8.370 nan 0.000 0.509 287 G N 0.900 109.786 108.800 0.143 0.000 2.176 287 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 287 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 287 G C 0.050 175.069 174.900 0.199 0.000 0.986 287 G CA -0.256 44.928 45.100 0.140 0.000 0.643 287 G HN 0.383 nan 8.290 nan 0.000 0.522 288 W N 3.805 125.123 121.300 0.030 0.000 1.864 288 W HA 0.563 5.223 4.660 0.000 0.000 0.425 288 W C 0.494 177.061 176.519 0.080 0.000 0.791 288 W CA -0.748 56.615 57.345 0.030 0.000 1.650 288 W CB -0.431 29.040 29.460 0.019 0.000 1.791 288 W HN 0.101 nan 8.180 nan 0.000 0.266 289 L N 3.996 125.169 121.223 -0.083 0.000 2.516 289 L HA -0.060 4.280 4.340 0.000 0.000 0.288 289 L C 1.924 178.721 176.870 -0.120 0.000 1.246 289 L CA 0.336 55.132 54.840 -0.073 0.000 0.844 289 L CB 0.264 42.244 42.059 -0.132 0.000 1.106 289 L HN 0.351 nan 8.230 nan 0.000 0.509 290 R N 0.858 121.312 120.500 -0.077 0.000 2.159 290 R HA -0.161 4.179 4.340 0.000 0.000 0.237 290 R C 2.105 178.343 176.300 -0.103 0.000 1.131 290 R CA 1.241 57.298 56.100 -0.071 0.000 0.982 290 R CB -0.235 29.978 30.300 -0.145 0.000 0.868 290 R HN 0.479 nan 8.270 nan 0.000 0.453 291 R N 0.795 121.218 120.500 -0.129 0.000 2.293 291 R HA -0.056 4.284 4.340 0.000 0.000 0.219 291 R C 1.165 177.412 176.300 -0.088 0.000 1.091 291 R CA 0.729 56.767 56.100 -0.103 0.000 1.004 291 R CB 0.010 30.241 30.300 -0.115 0.000 0.865 291 R HN 0.207 nan 8.270 nan 0.000 0.469 292 L N 1.122 122.237 121.223 -0.180 0.000 2.629 292 L HA 0.013 4.354 4.340 0.000 0.000 0.230 292 L C 1.822 178.663 176.870 -0.048 0.000 1.151 292 L CA 0.021 54.739 54.840 -0.203 0.000 0.924 292 L CB 0.101 41.774 42.059 -0.644 0.000 1.137 292 L HN 0.278 nan 8.230 nan 0.000 0.457 293 Q N -1.219 118.541 119.800 -0.068 0.000 2.439 293 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 293 Q C 0.673 176.599 176.000 -0.123 0.000 0.978 293 Q CA 1.478 57.218 55.803 -0.106 0.000 0.897 293 Q CB -0.331 28.282 28.738 -0.209 0.000 0.956 293 Q HN 0.556 nan 8.270 nan 0.000 0.483 294 H N -1.093 118.084 119.070 0.178 0.000 2.486 294 H HA 0.265 4.821 4.556 0.000 0.000 0.284 294 H C -0.855 174.637 175.328 0.273 0.000 1.103 294 H CA -0.821 55.361 56.048 0.223 0.000 1.089 294 H CB 0.376 30.288 29.762 0.249 0.000 1.603 294 H HN 0.168 nan 8.280 nan 0.000 0.557 295 F N 1.779 121.725 119.950 -0.007 0.000 2.456 295 F HA 0.323 4.850 4.527 0.000 0.000 0.364 295 F C 0.212 176.018 175.800 0.010 0.000 1.092 295 F CA -0.958 56.881 58.000 -0.267 0.000 1.125 295 F CB 0.976 39.638 39.000 -0.565 0.000 1.543 295 F HN 0.115 nan 8.300 nan 0.000 0.504 296 H N -0.377 118.204 119.070 -0.815 0.000 2.977 296 H HA 0.664 5.220 4.556 0.000 0.000 0.350 296 H C -1.548 173.518 175.328 -0.438 0.000 1.238 296 H CA -0.843 54.917 56.048 -0.480 0.000 1.124 296 H CB 0.717 30.227 29.762 -0.419 0.000 1.866 296 H HN 0.617 nan 8.280 nan 0.000 0.550 297 V N -0.873 118.976 119.914 -0.108 0.000 3.155 297 V HA 0.644 4.764 4.120 0.000 0.000 0.313 297 V C -0.744 175.332 176.094 -0.030 0.000 1.162 297 V CA -1.244 60.995 62.300 -0.102 0.000 1.048 297 V CB 2.010 33.775 31.823 -0.097 0.000 1.092 297 V HN 0.648 nan 8.190 nan 0.000 0.447 298 L N 1.746 122.943 121.223 -0.044 0.000 2.307 298 L HA 0.797 5.138 4.340 0.000 0.000 0.284 298 L C -1.038 175.816 176.870 -0.026 0.000 1.023 298 L CA -0.792 54.038 54.840 -0.017 0.000 0.810 298 L CB 1.810 43.864 42.059 -0.008 0.000 1.231 298 L HN 0.597 nan 8.230 nan 0.000 0.423 299 V N 0.595 120.498 119.914 -0.018 0.000 2.577 299 V HA 0.246 4.366 4.120 0.000 0.000 0.303 299 V C -0.289 175.795 176.094 -0.016 0.000 1.042 299 V CA -0.700 61.590 62.300 -0.017 0.000 0.872 299 V CB 1.519 33.331 31.823 -0.017 0.000 0.998 299 V HN 0.843 nan 8.190 nan 0.000 0.423 300 D N 3.951 124.343 120.400 -0.013 0.000 2.735 300 D HA -0.152 4.488 4.640 0.000 0.000 0.235 300 D C 1.388 177.679 176.300 -0.016 0.000 1.175 300 D CA 2.022 56.013 54.000 -0.016 0.000 0.683 300 D CB -0.998 39.788 40.800 -0.025 0.000 1.008 300 D HN 1.790 nan 8.370 nan 0.000 0.416 301 G N 0.379 109.173 108.800 -0.010 0.000 2.200 301 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 301 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 301 G C 0.251 175.144 174.900 -0.013 0.000 0.993 301 G CA 1.106 46.201 45.100 -0.009 0.000 0.701 301 G HN 0.669 nan 8.290 nan 0.000 0.524 302 Q N -0.948 118.842 119.800 -0.017 0.000 2.433 302 Q HA 0.567 4.907 4.340 0.000 0.000 0.279 302 Q C -0.357 175.627 176.000 -0.027 0.000 1.105 302 Q CA -1.011 54.777 55.803 -0.025 0.000 0.815 302 Q CB 1.749 30.471 28.738 -0.027 0.000 1.403 302 Q HN 0.268 nan 8.270 nan 0.000 0.435 303 K N 0.811 121.180 120.400 -0.051 0.000 2.322 303 K HA 0.566 4.886 4.320 0.000 0.000 0.283 303 K C -0.926 175.635 176.600 -0.064 0.000 1.042 303 K CA -0.201 56.041 56.287 -0.076 0.000 0.958 303 K CB 0.841 33.204 32.500 -0.228 0.000 0.984 303 K HN 0.558 nan 8.250 nan 0.000 0.473 304 A N 5.011 127.815 122.820 -0.026 0.000 2.353 304 A HA 0.442 4.762 4.320 0.000 0.000 0.299 304 A C -2.559 175.029 177.584 0.007 0.000 1.089 304 A CA -1.746 50.282 52.037 -0.014 0.000 0.736 304 A CB 0.924 19.919 19.000 -0.009 0.000 1.195 304 A HN 0.450 nan 8.150 nan 0.000 0.447 305 P HA 0.281 nan 4.420 nan 0.000 0.275 305 P C -0.426 176.873 177.300 -0.001 0.000 1.228 305 P CA 0.035 63.148 63.100 0.022 0.000 0.786 305 P CB 0.864 32.577 31.700 0.021 0.000 0.927 306 I N 2.334 122.923 120.570 0.032 0.000 2.496 306 I HA 0.102 4.272 4.170 0.000 0.000 0.285 306 I C 0.584 176.660 176.117 -0.068 0.000 1.080 306 I CA -0.193 61.121 61.300 0.023 0.000 1.404 306 I CB 0.919 38.990 38.000 0.119 0.000 1.403 306 I HN 0.055 nan 8.210 nan 0.000 0.539 307 V N 6.493 126.306 119.914 -0.168 0.000 2.459 307 V HA 0.784 4.904 4.120 0.000 0.000 0.295 307 V C 0.469 176.415 176.094 -0.246 0.000 1.029 307 V CA 0.320 62.378 62.300 -0.403 0.000 0.874 307 V CB 1.141 32.496 31.823 -0.780 0.000 0.985 307 V HN 1.085 nan 8.190 nan 0.000 0.438 308 G N 5.960 114.667 108.800 -0.155 0.000 2.782 308 G HA2 -0.190 3.770 3.960 0.000 0.000 0.228 308 G HA3 -0.190 3.770 3.960 0.000 0.000 0.228 308 G C -0.331 174.581 174.900 0.021 0.000 1.372 308 G CA -0.476 44.633 45.100 0.016 0.000 0.862 308 G HN 0.789 nan 8.290 nan 0.000 0.547 309 R N -0.900 119.645 120.500 0.075 0.000 2.594 309 R HA 0.431 4.771 4.340 0.000 0.000 0.272 309 R C 0.767 177.156 176.300 0.148 0.000 1.074 309 R CA -0.346 55.815 56.100 0.102 0.000 1.105 309 R CB 0.482 30.880 30.300 0.165 0.000 1.008 309 R HN 0.445 nan 8.270 nan 0.000 0.472 310 I N 2.142 122.812 120.570 0.166 0.000 2.474 310 I HA 0.055 4.225 4.170 0.000 0.000 0.287 310 I C 0.317 176.645 176.117 0.352 0.000 1.048 310 I CA -0.311 61.131 61.300 0.237 0.000 1.383 310 I CB 0.862 39.012 38.000 0.251 0.000 1.412 310 I HN 0.555 nan 8.210 nan 0.000 0.531 311 C N 5.174 124.643 119.300 0.281 0.000 2.328 311 C HA 0.225 4.686 4.460 0.000 0.000 0.378 311 C C 1.888 176.779 174.990 -0.164 0.000 1.249 311 C CA -0.570 58.599 59.018 0.251 0.000 2.204 311 C CB 1.428 29.295 27.740 0.212 0.000 2.218 311 C HN 0.909 nan 8.230 nan 0.000 0.564 312 M N 1.065 120.322 119.600 -0.573 0.000 2.149 312 M HA -0.145 4.335 4.480 0.000 0.000 0.261 312 M C 0.775 176.789 176.300 -0.477 0.000 1.064 312 M CA 2.051 56.657 55.300 -1.157 0.000 1.102 312 M CB -0.122 32.069 32.600 -0.682 0.000 1.369 312 M HN 0.719 nan 8.290 nan 0.000 0.408 313 D N -0.817 119.457 120.400 -0.209 0.000 2.479 313 D HA 0.106 4.746 4.640 0.000 0.000 0.216 313 D C 0.063 176.336 176.300 -0.045 0.000 1.110 313 D CA 0.160 54.099 54.000 -0.102 0.000 0.841 313 D CB 0.447 41.211 40.800 -0.060 0.000 1.040 313 D HN 0.569 nan 8.370 nan 0.000 0.505 314 Q N 0.131 119.920 119.800 -0.019 0.000 2.590 314 Q HA 0.615 4.955 4.340 0.000 0.000 0.295 314 Q C -0.881 175.148 176.000 0.048 0.000 0.973 314 Q CA -1.024 54.785 55.803 0.010 0.000 0.768 314 Q CB 2.445 31.190 28.738 0.012 0.000 1.479 314 Q HN 0.167 nan 8.270 nan 0.000 0.419 315 C N -1.124 118.201 119.300 0.042 0.000 3.288 315 C HA 0.894 5.354 4.460 0.000 0.000 0.318 315 C C -1.102 173.905 174.990 0.029 0.000 1.356 315 C CA -0.805 58.252 59.018 0.066 0.000 1.359 315 C CB 1.003 28.824 27.740 0.135 0.000 1.688 315 C HN 0.896 nan 8.230 nan 0.000 0.467 316 M N 2.396 122.006 119.600 0.017 0.000 2.537 316 M HA 0.819 5.299 4.480 0.000 0.000 0.324 316 M C -0.175 176.103 176.300 -0.038 0.000 1.187 316 M CA -0.909 54.382 55.300 -0.015 0.000 0.993 316 M CB 1.475 34.055 32.600 -0.032 0.000 1.666 316 M HN 0.842 nan 8.290 nan 0.000 0.461 317 I N -1.777 118.768 120.570 -0.041 0.000 2.865 317 I HA 0.655 4.825 4.170 0.000 0.000 0.302 317 I C -0.756 175.335 176.117 -0.043 0.000 1.140 317 I CA -1.098 60.173 61.300 -0.048 0.000 1.021 317 I CB 2.210 40.198 38.000 -0.019 0.000 1.233 317 I HN 0.577 nan 8.210 nan 0.000 0.427 318 R N 4.196 124.667 120.500 -0.048 0.000 2.265 318 R HA 0.589 4.929 4.340 0.000 0.000 0.314 318 R C -1.164 175.160 176.300 0.041 0.000 1.053 318 R CA -0.507 55.598 56.100 0.008 0.000 0.931 318 R CB 0.827 31.138 30.300 0.020 0.000 1.024 318 R HN 0.684 nan 8.270 nan 0.000 0.457 319 L N 6.414 127.690 121.223 0.088 0.000 2.399 319 L HA 0.373 4.713 4.340 0.000 0.000 0.265 319 L C -1.027 175.890 176.870 0.078 0.000 1.089 319 L CA -1.978 52.908 54.840 0.076 0.000 0.802 319 L CB 1.430 43.549 42.059 0.100 0.000 1.180 319 L HN 0.553 nan 8.230 nan 0.000 0.454 320 P HA 0.011 nan 4.420 nan 0.000 0.223 320 P C 0.425 177.717 177.300 -0.013 0.000 1.151 320 P CA 0.777 63.882 63.100 0.008 0.000 0.787 320 P CB 0.613 32.300 31.700 -0.021 0.000 0.788 321 G N -0.340 108.410 108.800 -0.084 0.000 2.325 321 G HA2 0.248 4.208 3.960 0.000 0.000 0.295 321 G HA3 0.248 4.208 3.960 0.000 0.000 0.295 321 G C -3.310 171.201 174.900 -0.649 0.000 1.274 321 G CA -0.804 44.097 45.100 -0.331 0.000 0.857 321 G HN -0.251 nan 8.290 nan 0.000 0.499 322 P HA 0.322 nan 4.420 nan 0.000 0.264 322 P C -0.542 176.464 177.300 -0.489 0.000 1.236 322 P CA 0.303 62.688 63.100 -1.191 0.000 0.811 322 P CB 0.583 31.372 31.700 -1.519 0.000 0.840 323 L N 6.640 127.701 121.223 -0.270 0.000 2.334 323 L HA 0.527 4.867 4.340 0.000 0.000 0.273 323 L C -1.758 175.068 176.870 -0.074 0.000 1.013 323 L CA -2.510 52.248 54.840 -0.136 0.000 0.816 323 L CB 2.028 44.042 42.059 -0.076 0.000 1.278 323 L HN 0.227 nan 8.230 nan 0.000 0.431 324 P HA 0.086 nan 4.420 nan 0.000 0.275 324 P C -0.519 176.791 177.300 0.017 0.000 1.228 324 P CA -0.296 62.796 63.100 -0.013 0.000 0.786 324 P CB 1.127 32.817 31.700 -0.017 0.000 0.927 325 V N 2.172 122.111 119.914 0.041 0.000 2.673 325 V HA 0.275 4.395 4.120 0.000 0.000 0.303 325 V C 1.731 177.851 176.094 0.044 0.000 1.046 325 V CA 1.926 64.261 62.300 0.059 0.000 1.126 325 V CB -0.167 31.704 31.823 0.079 0.000 0.934 325 V HN 1.100 nan 8.190 nan 0.000 0.487 326 G N 3.417 112.247 108.800 0.051 0.000 2.176 326 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 326 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 326 G C 0.299 175.230 174.900 0.052 0.000 0.986 326 G CA 0.018 45.148 45.100 0.050 0.000 0.643 326 G HN 0.752 nan 8.290 nan 0.000 0.522 327 T N 1.724 116.303 114.554 0.041 0.000 2.888 327 T HA 0.352 4.702 4.350 0.000 0.000 0.301 327 T C 0.633 175.362 174.700 0.050 0.000 1.001 327 T CA 0.447 62.566 62.100 0.032 0.000 1.147 327 T CB 1.291 70.166 68.868 0.012 0.000 0.931 327 T HN 0.475 nan 8.240 nan 0.000 0.541 328 K N 2.859 123.296 120.400 0.061 0.000 2.448 328 K HA 0.243 4.563 4.320 0.000 0.000 0.278 328 K C -0.891 175.725 176.600 0.027 0.000 1.009 328 K CA -0.222 56.114 56.287 0.081 0.000 0.995 328 K CB 0.324 32.880 32.500 0.093 0.000 0.917 328 K HN 0.308 nan 8.250 nan 0.000 0.481 329 V N 3.555 123.466 119.914 -0.006 0.000 2.540 329 V HA 0.238 4.358 4.120 0.000 0.000 0.302 329 V C -0.534 175.501 176.094 -0.098 0.000 1.035 329 V CA -0.758 61.507 62.300 -0.059 0.000 0.873 329 V CB 2.090 33.858 31.823 -0.092 0.000 0.992 329 V HN 0.845 nan 8.190 nan 0.000 0.428 330 T N 5.917 120.422 114.554 -0.082 0.000 2.772 330 T HA 0.407 4.757 4.350 0.000 0.000 0.288 330 T C 0.782 175.358 174.700 -0.207 0.000 0.994 330 T CA -0.417 61.615 62.100 -0.114 0.000 0.951 330 T CB 1.194 70.069 68.868 0.011 0.000 0.933 330 T HN 0.322 nan 8.240 nan 0.000 0.447 331 L N 2.786 123.799 121.223 -0.350 0.000 2.202 331 L HA 0.425 4.765 4.340 0.000 0.000 0.205 331 L C 0.584 177.405 176.870 -0.081 0.000 1.083 331 L CA 1.176 55.813 54.840 -0.337 0.000 0.790 331 L CB -0.251 41.335 42.059 -0.788 0.000 0.942 331 L HN 0.582 nan 8.230 nan 0.000 0.452 332 I N -0.737 119.727 120.570 -0.177 0.000 2.548 332 I HA 0.572 4.742 4.170 0.000 0.000 0.287 332 I C 0.176 176.201 176.117 -0.153 0.000 1.103 332 I CA -0.323 60.947 61.300 -0.049 0.000 1.049 332 I CB 1.852 39.886 38.000 0.056 0.000 1.232 332 I HN 0.186 nan 8.210 nan 0.000 0.429 333 G N 5.300 114.073 108.800 -0.045 0.000 2.302 333 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 333 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 333 G C -1.823 173.088 174.900 0.018 0.000 1.316 333 G CA -0.942 44.145 45.100 -0.022 0.000 0.988 333 G HN 0.648 nan 8.290 nan 0.000 0.479 334 R N 0.061 120.583 120.500 0.038 0.000 2.711 334 R HA 0.732 5.072 4.340 0.000 0.000 0.284 334 R C -1.134 175.187 176.300 0.034 0.000 0.968 334 R CA -0.586 55.534 56.100 0.034 0.000 0.924 334 R CB 1.559 31.876 30.300 0.027 0.000 1.162 334 R HN 0.564 nan 8.270 nan 0.000 0.465 335 Q N 2.393 122.206 119.800 0.023 0.000 2.483 335 Q HA 0.292 4.632 4.340 0.000 0.000 0.245 335 Q C -0.356 175.649 176.000 0.008 0.000 0.902 335 Q CA 0.260 56.072 55.803 0.015 0.000 0.767 335 Q CB 1.883 30.629 28.738 0.013 0.000 1.341 335 Q HN 1.051 nan 8.270 nan 0.000 0.453 336 G N 3.024 111.827 108.800 0.005 0.000 2.536 336 G HA2 -0.314 3.646 3.960 0.000 0.000 0.277 336 G HA3 -0.314 3.646 3.960 0.000 0.000 0.277 336 G C 0.193 175.096 174.900 0.005 0.000 1.155 336 G CA 0.420 45.521 45.100 0.002 0.000 0.960 336 G HN 0.647 nan 8.290 nan 0.000 0.544 337 D N 1.786 122.188 120.400 0.005 0.000 2.389 337 D HA 0.173 4.813 4.640 0.000 0.000 0.206 337 D C 0.815 177.122 176.300 0.012 0.000 1.055 337 D CA 0.399 54.403 54.000 0.007 0.000 0.856 337 D CB 0.270 41.073 40.800 0.004 0.000 0.957 337 D HN 0.450 nan 8.370 nan 0.000 0.509 338 E N 0.833 121.040 120.200 0.012 0.000 2.349 338 E HA 0.364 4.714 4.350 0.000 0.000 0.265 338 E C -0.325 176.293 176.600 0.030 0.000 1.064 338 E CA -0.426 55.985 56.400 0.019 0.000 0.886 338 E CB 2.809 32.517 29.700 0.013 0.000 1.036 338 E HN -0.186 nan 8.360 nan 0.000 0.413 339 V N 2.797 122.738 119.914 0.046 0.000 3.000 339 V HA 0.419 4.539 4.120 0.000 0.000 0.300 339 V C -1.591 174.550 176.094 0.078 0.000 1.251 339 V CA -0.592 61.739 62.300 0.053 0.000 0.972 339 V CB 1.819 33.672 31.823 0.049 0.000 1.065 339 V HN 0.543 nan 8.190 nan 0.000 0.431 340 I N 5.950 126.565 120.570 0.075 0.000 2.439 340 I HA 0.518 4.688 4.170 0.000 0.000 0.285 340 I C 0.198 176.380 176.117 0.109 0.000 1.021 340 I CA -0.300 61.067 61.300 0.112 0.000 1.091 340 I CB 2.103 40.160 38.000 0.095 0.000 1.242 340 I HN 0.782 nan 8.210 nan 0.000 0.439 341 S N 5.419 121.189 115.700 0.117 0.000 2.722 341 S HA 0.537 5.007 4.470 0.000 0.000 0.292 341 S C 1.039 175.693 174.600 0.090 0.000 1.135 341 S CA -0.781 57.476 58.200 0.094 0.000 1.003 341 S CB 1.834 65.080 63.200 0.077 0.000 1.067 341 S HN 0.564 nan 8.310 nan 0.000 0.546 342 I N 0.684 121.296 120.570 0.069 0.000 2.361 342 I HA -0.166 4.004 4.170 0.000 0.000 0.251 342 I C 1.582 177.702 176.117 0.005 0.000 1.133 342 I CA 1.227 62.546 61.300 0.033 0.000 1.413 342 I CB -0.349 37.658 38.000 0.012 0.000 1.073 342 I HN 0.661 nan 8.210 nan 0.000 0.424 343 D N 0.730 121.143 120.400 0.021 0.000 2.178 343 D HA -0.159 4.481 4.640 0.000 0.000 0.202 343 D C 1.716 178.026 176.300 0.017 0.000 0.974 343 D CA 1.075 55.083 54.000 0.014 0.000 0.841 343 D CB -0.225 40.590 40.800 0.025 0.000 0.953 343 D HN 0.333 nan 8.370 nan 0.000 0.478 344 D N 0.215 120.646 120.400 0.052 0.000 2.097 344 D HA -0.093 4.548 4.640 0.000 0.000 0.197 344 D C 2.326 178.586 176.300 -0.066 0.000 0.984 344 D CA 0.493 54.547 54.000 0.091 0.000 0.826 344 D CB -0.081 40.852 40.800 0.222 0.000 0.973 344 D HN 0.077 nan 8.370 nan 0.000 0.460 345 V N 1.695 121.526 119.914 -0.138 0.000 2.358 345 V HA -0.214 3.906 4.120 0.000 0.000 0.246 345 V C 2.603 178.522 176.094 -0.292 0.000 1.047 345 V CA 1.710 63.774 62.300 -0.394 0.000 1.035 345 V CB -0.840 30.850 31.823 -0.221 0.000 0.658 345 V HN 0.155 nan 8.190 nan 0.000 0.452 346 A N 0.151 122.880 122.820 -0.152 0.000 1.908 346 A HA -0.282 4.038 4.320 0.000 0.000 0.218 346 A C 2.445 179.967 177.584 -0.103 0.000 1.181 346 A CA 2.178 54.149 52.037 -0.110 0.000 0.627 346 A CB -0.619 18.349 19.000 -0.053 0.000 0.818 346 A HN 0.477 nan 8.150 nan 0.000 0.445 347 R N -1.581 118.873 120.500 -0.078 0.000 2.081 347 R HA -0.210 4.130 4.340 0.000 0.000 0.235 347 R C 2.073 178.306 176.300 -0.112 0.000 1.131 347 R CA 2.025 58.089 56.100 -0.060 0.000 0.960 347 R CB -0.447 29.852 30.300 -0.002 0.000 0.856 347 R HN 0.683 nan 8.270 nan 0.000 0.436 348 H N -0.092 118.827 119.070 -0.251 0.000 2.423 348 H HA 0.039 4.595 4.556 0.000 0.000 0.297 348 H C 1.741 176.913 175.328 -0.261 0.000 1.075 348 H CA 1.448 57.321 56.048 -0.293 0.000 1.342 348 H CB 0.131 29.528 29.762 -0.608 0.000 1.395 348 H HN 0.136 nan 8.280 nan 0.000 0.530 349 L N -0.015 121.095 121.223 -0.188 0.000 2.492 349 L HA 0.009 4.349 4.340 0.000 0.000 0.223 349 L C 0.100 176.885 176.870 -0.142 0.000 1.132 349 L CA 0.408 55.139 54.840 -0.182 0.000 0.850 349 L CB 0.072 42.010 42.059 -0.202 0.000 0.966 349 L HN 0.317 nan 8.230 nan 0.000 0.454 350 E N 1.044 121.164 120.200 -0.134 0.000 2.246 350 E HA -0.172 4.178 4.350 0.000 0.000 0.211 350 E C -0.301 176.250 176.600 -0.081 0.000 1.278 350 E CA 0.505 56.843 56.400 -0.103 0.000 0.694 350 E CB -1.406 28.232 29.700 -0.104 0.000 1.166 350 E HN 0.564 nan 8.360 nan 0.000 0.370 351 T N -2.082 112.428 114.554 -0.072 0.000 2.618 351 T HA 0.738 5.088 4.350 0.000 0.000 0.293 351 T C 0.387 175.073 174.700 -0.023 0.000 1.093 351 T CA -0.864 61.205 62.100 -0.051 0.000 1.061 351 T CB 1.201 70.033 68.868 -0.060 0.000 1.498 351 T HN 0.291 nan 8.240 nan 0.000 0.494 352 I N -0.086 120.491 120.570 0.011 0.000 2.676 352 I HA 0.523 4.693 4.170 0.000 0.000 0.309 352 I C 1.040 177.209 176.117 0.086 0.000 0.990 352 I CA -1.211 60.136 61.300 0.078 0.000 1.168 352 I CB 1.193 39.285 38.000 0.153 0.000 1.343 352 I HN 0.701 nan 8.210 nan 0.000 0.482 353 N N 2.504 121.251 118.700 0.079 0.000 2.205 353 N HA -0.277 4.463 4.740 0.000 0.000 0.186 353 N C 1.298 176.810 175.510 0.003 0.000 1.015 353 N CA 1.636 54.687 53.050 0.002 0.000 0.862 353 N CB -1.013 37.444 38.487 -0.049 0.000 0.986 353 N HN 0.786 nan 8.380 nan 0.000 0.429 354 Y N 0.802 121.076 120.300 -0.042 0.000 2.102 354 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 354 Y C 2.618 178.426 175.900 -0.153 0.000 1.178 354 Y CA 1.810 59.858 58.100 -0.088 0.000 1.146 354 Y CB -0.512 37.881 38.460 -0.111 0.000 0.968 354 Y HN 0.272 nan 8.280 nan 0.000 0.504 355 E N -0.104 120.128 120.200 0.054 0.000 2.204 355 E HA -0.127 4.223 4.350 0.000 0.000 0.194 355 E C 2.044 178.593 176.600 -0.085 0.000 0.989 355 E CA 0.821 57.197 56.400 -0.040 0.000 0.824 355 E CB -0.007 29.667 29.700 -0.044 0.000 0.756 355 E HN 0.269 nan 8.360 nan 0.000 0.477 356 V N 2.148 122.002 119.914 -0.099 0.000 2.223 356 V HA -0.177 3.943 4.120 0.000 0.000 0.244 356 V C -0.724 175.236 176.094 -0.225 0.000 1.045 356 V CA 2.234 64.451 62.300 -0.140 0.000 1.000 356 V CB -1.474 30.272 31.823 -0.130 0.000 0.635 356 V HN 0.374 nan 8.190 nan 0.000 0.445 357 P HA -0.107 nan 4.420 nan 0.000 0.222 357 P C 1.610 178.691 177.300 -0.365 0.000 1.147 357 P CA 1.346 64.057 63.100 -0.648 0.000 0.790 357 P CB -0.261 30.899 31.700 -0.900 0.000 0.780 358 C N -0.658 118.517 119.300 -0.208 0.000 2.448 358 C HA 0.011 4.472 4.460 0.000 0.000 0.280 358 C C 2.535 177.486 174.990 -0.065 0.000 1.398 358 C CA 1.319 60.268 59.018 -0.116 0.000 1.774 358 C CB -1.832 25.840 27.740 -0.113 0.000 1.888 358 C HN 0.307 nan 8.230 nan 0.000 0.519 359 T N 0.705 115.215 114.554 -0.074 0.000 3.065 359 T HA 0.172 4.522 4.350 0.000 0.000 0.252 359 T C 0.610 175.315 174.700 0.009 0.000 1.099 359 T CA 0.391 62.477 62.100 -0.022 0.000 1.063 359 T CB -0.087 68.762 68.868 -0.031 0.000 0.948 359 T HN 0.200 nan 8.240 nan 0.000 0.506 360 I N 4.361 124.921 120.570 -0.017 0.000 2.483 360 I HA 0.106 4.276 4.170 0.000 0.000 0.291 360 I C 1.267 177.409 176.117 0.043 0.000 1.112 360 I CA -0.276 61.048 61.300 0.039 0.000 1.350 360 I CB -0.879 37.169 38.000 0.081 0.000 1.419 360 I HN 0.242 nan 8.210 nan 0.000 0.523 361 S N 7.047 122.767 115.700 0.032 0.000 2.598 361 S HA -0.015 4.455 4.470 0.000 0.000 0.256 361 S C 1.412 175.990 174.600 -0.037 0.000 1.350 361 S CA -0.108 58.112 58.200 0.033 0.000 0.984 361 S CB 0.325 63.519 63.200 -0.010 0.000 0.930 361 S HN 0.566 nan 8.310 nan 0.000 0.577 362 Y N -0.169 120.164 120.300 0.054 0.000 2.315 362 Y HA 0.006 4.556 4.550 0.000 0.000 0.288 362 Y C 2.394 178.322 175.900 0.047 0.000 1.154 362 Y CA 1.280 59.413 58.100 0.055 0.000 1.229 362 Y CB -0.677 37.817 38.460 0.057 0.000 0.980 362 Y HN 0.615 nan 8.280 nan 0.000 0.540 363 R N 0.672 120.478 120.500 -1.158 0.000 2.193 363 R HA 0.022 4.362 4.340 0.000 0.000 0.229 363 R C -0.310 175.818 176.300 -0.287 0.000 1.110 363 R CA 0.655 56.307 56.100 -0.747 0.000 0.988 363 R CB -0.099 29.755 30.300 -0.743 0.000 0.871 363 R HN 0.235 nan 8.270 nan 0.000 0.458 364 V N 2.953 122.738 119.914 -0.215 0.000 2.383 364 V HA 0.229 4.349 4.120 0.000 0.000 0.275 364 V C -2.170 173.842 176.094 -0.137 0.000 1.036 364 V CA -2.090 60.125 62.300 -0.142 0.000 0.889 364 V CB 1.376 33.139 31.823 -0.101 0.000 0.985 364 V HN 0.066 nan 8.190 nan 0.000 0.459 365 P HA 0.282 nan 4.420 nan 0.000 0.268 365 P C -0.630 176.502 177.300 -0.281 0.000 1.205 365 P CA -0.344 62.580 63.100 -0.294 0.000 0.771 365 P CB 0.524 31.808 31.700 -0.693 0.000 0.858 366 R N 2.504 122.849 120.500 -0.258 0.000 2.387 366 R HA 0.542 4.882 4.340 0.000 0.000 0.314 366 R C -0.533 175.430 176.300 -0.562 0.000 0.958 366 R CA -0.368 55.475 56.100 -0.429 0.000 0.846 366 R CB 0.560 30.591 30.300 -0.449 0.000 1.147 366 R HN 0.453 nan 8.270 nan 0.000 0.447 367 I N 4.577 124.841 120.570 -0.510 0.000 2.362 367 I HA 0.341 4.511 4.170 0.000 0.000 0.289 367 I C -0.679 175.142 176.117 -0.493 0.000 0.994 367 I CA -0.627 60.443 61.300 -0.384 0.000 1.158 367 I CB 0.954 38.863 38.000 -0.151 0.000 1.315 367 I HN 0.371 nan 8.210 nan 0.000 0.451 368 F N 5.949 125.834 119.950 -0.109 0.000 2.408 368 F HA 0.464 4.991 4.527 0.000 0.000 0.344 368 F C -0.181 175.507 175.800 -0.187 0.000 1.112 368 F CA -0.384 57.596 58.000 -0.033 0.000 1.096 368 F CB 0.729 39.730 39.000 0.001 0.000 1.129 368 F HN 0.178 nan 8.300 nan 0.000 0.486 369 F N 2.334 122.389 119.950 0.176 0.000 2.469 369 F HA 0.705 5.232 4.527 0.000 0.000 0.332 369 F C -0.057 175.790 175.800 0.078 0.000 1.103 369 F CA -0.852 57.212 58.000 0.106 0.000 0.979 369 F CB 1.906 40.949 39.000 0.072 0.000 1.137 369 F HN 0.262 nan 8.300 nan 0.000 0.463 370 R N 1.069 121.678 120.500 0.182 0.000 2.522 370 R HA 0.395 4.735 4.340 0.000 0.000 0.283 370 R C -1.015 175.292 176.300 0.012 0.000 1.074 370 R CA -0.999 55.094 56.100 -0.011 0.000 0.925 370 R CB 0.156 30.399 30.300 -0.096 0.000 1.205 370 R HN 0.754 nan 8.270 nan 0.000 0.436 371 H N 3.668 122.778 119.070 0.068 0.000 2.839 371 H HA -0.196 4.360 4.556 0.000 0.000 0.298 371 H C -0.332 175.040 175.328 0.074 0.000 1.224 371 H CA 1.094 57.165 56.048 0.038 0.000 1.144 371 H CB -0.742 29.024 29.762 0.008 0.000 1.372 371 H HN 0.814 nan 8.280 nan 0.000 0.408 372 K N -1.971 118.545 120.400 0.193 0.000 3.349 372 K HA -0.277 4.043 4.320 0.000 0.000 0.310 372 K C 0.246 177.005 176.600 0.266 0.000 1.267 372 K CA 1.633 58.033 56.287 0.188 0.000 0.920 372 K CB -0.860 31.709 32.500 0.115 0.000 1.240 372 K HN 0.754 nan 8.250 nan 0.000 0.453 373 R N 0.097 120.763 120.500 0.277 0.000 2.837 373 R HA 0.559 4.899 4.340 0.000 0.000 0.271 373 R C -0.307 176.046 176.300 0.087 0.000 0.993 373 R CA -1.072 55.154 56.100 0.210 0.000 0.931 373 R CB 1.140 31.510 30.300 0.116 0.000 1.206 373 R HN -0.026 nan 8.270 nan 0.000 0.474 374 I N 2.703 123.198 120.570 -0.125 0.000 2.598 374 I HA -0.072 4.098 4.170 0.000 0.000 0.284 374 I C 1.331 177.353 176.117 -0.159 0.000 1.140 374 I CA 0.295 61.358 61.300 -0.396 0.000 1.420 374 I CB 0.869 38.631 38.000 -0.396 0.000 1.387 374 I HN 0.718 nan 8.210 nan 0.000 0.553 375 M N 5.761 125.292 119.600 -0.115 0.000 2.556 375 M HA 0.098 4.578 4.480 0.000 0.000 0.264 375 M C 0.213 176.517 176.300 0.005 0.000 1.163 375 M CA 1.077 56.368 55.300 -0.014 0.000 1.186 375 M CB 0.593 33.211 32.600 0.030 0.000 1.321 375 M HN 0.733 nan 8.290 nan 0.000 0.485 376 E N -1.379 118.852 120.200 0.052 0.000 2.409 376 E HA 0.436 4.786 4.350 0.000 0.000 0.280 376 E C -1.567 175.131 176.600 0.162 0.000 1.079 376 E CA -1.119 55.337 56.400 0.094 0.000 0.840 376 E CB 1.696 31.454 29.700 0.097 0.000 1.309 376 E HN -0.036 nan 8.360 nan 0.000 0.447 377 V N 0.901 120.890 119.914 0.125 0.000 2.495 377 V HA 0.565 4.685 4.120 0.000 0.000 0.298 377 V C -0.480 175.707 176.094 0.155 0.000 1.031 377 V CA -0.723 61.636 62.300 0.099 0.000 0.871 377 V CB 1.616 33.492 31.823 0.089 0.000 0.988 377 V HN 0.670 nan 8.190 nan 0.000 0.432 378 R N 3.660 124.255 120.500 0.159 0.000 2.371 378 R HA 0.404 4.744 4.340 0.000 0.000 0.312 378 R C -0.805 175.549 176.300 0.090 0.000 0.980 378 R CA -0.425 55.788 56.100 0.188 0.000 0.867 378 R CB 0.634 31.160 30.300 0.378 0.000 1.163 378 R HN 0.712 nan 8.270 nan 0.000 0.492 379 N N 3.380 122.134 118.700 0.090 0.000 2.546 379 N HA 0.196 4.937 4.740 0.000 0.000 0.238 379 N C 0.520 176.096 175.510 0.110 0.000 0.984 379 N CA -0.100 52.995 53.050 0.076 0.000 0.935 379 N CB 1.769 40.320 38.487 0.107 0.000 1.122 379 N HN 0.689 nan 8.380 nan 0.000 0.510 380 A N 4.364 127.260 122.820 0.126 0.000 1.948 380 A HA -0.091 4.229 4.320 0.000 0.000 0.220 380 A C 1.200 178.893 177.584 0.181 0.000 1.177 380 A CA 1.212 53.350 52.037 0.169 0.000 0.636 380 A CB -0.726 18.417 19.000 0.239 0.000 0.815 380 A HN 0.776 nan 8.150 nan 0.000 0.449 381 I N 0.000 120.687 120.570 0.195 0.000 2.984 381 I HA 0.000 4.170 4.170 0.000 0.000 0.288 381 I CA 0.000 61.411 61.300 0.186 0.000 1.566 381 I CB 0.000 38.141 38.000 0.234 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494