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 2gru_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTKQIcFADR cFNFAFGEHV LESVESYIPR DEFDQYIMIS DSGVPDSIVH DATA SEQUENCE YAAEYFGKLA PVHILRFQGG EEYKTLSTVT NLQERAIALG ANRRTAIVAV DATA SEQUENCE GGGLTGNVAG VAAGMMFRGI ALIHVPTTFL AASDSVLSIK QAVNLTSGKN DATA SEQUENCE LVGFYYPPRF VFADTRILSE SPPRQVKAGM CELVKNMLIL ENDNKEFTED DATA SEQUENCE DLNSANVYSP KQLETFINFC ISAKMSVLSE DIYEKKKGLI FEYGHTIGHA DATA SEQUENCE IELAEQGGIT HGEAIAVGMI YAAKIANRMN LMPEHDVSAH YWLLNKIGAL DATA SEQUENCE QDIPLKSDPD SIFHYLIHDN KRGYIKLDED NLGMILLSGV GKPAMYNQTL DATA SEQUENCE LTPVRKTLIK EVIREGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.382 174.700 -0.530 0.000 1.109 2 T CA 0.000 61.773 62.100 -0.545 0.000 1.349 2 T CB 0.000 68.306 68.868 -0.937 0.000 0.612 3 T N 3.967 118.400 114.554 -0.202 0.000 2.840 3 T HA 0.565 5.194 4.350 0.465 0.000 0.287 3 T C -0.780 173.954 174.700 0.057 0.000 0.991 3 T CA -0.916 61.187 62.100 0.005 0.000 0.964 3 T CB 1.019 69.980 68.868 0.156 0.000 0.954 3 T HN 0.253 nan 8.240 nan 0.000 0.438 4 K N 2.454 122.944 120.400 0.150 0.000 2.259 4 K HA 0.376 4.976 4.320 0.465 0.000 0.252 4 K C -0.384 176.247 176.600 0.052 0.000 0.936 4 K CA -0.749 55.599 56.287 0.101 0.000 0.810 4 K CB 2.530 35.097 32.500 0.112 0.000 1.143 4 K HN 0.566 nan 8.250 nan 0.000 0.427 5 Q N 3.345 123.134 119.800 -0.018 0.000 2.349 5 Q HA 0.259 4.879 4.340 0.465 0.000 0.254 5 Q C -0.657 175.223 176.000 -0.200 0.000 0.980 5 Q CA -0.528 55.222 55.803 -0.087 0.000 0.924 5 Q CB 0.581 29.284 28.738 -0.058 0.000 1.209 5 Q HN 0.375 nan 8.270 nan 0.000 0.445 6 I N 3.518 123.846 120.570 -0.403 0.000 2.359 6 I HA 0.308 4.758 4.170 0.465 0.000 0.294 6 I C -0.425 175.362 176.117 -0.551 0.000 0.987 6 I CA -0.701 60.248 61.300 -0.585 0.000 1.225 6 I CB 0.953 38.330 38.000 -1.037 0.000 1.366 6 I HN 0.660 nan 8.210 nan 0.000 0.466 7 c N 6.659 125.026 118.600 -0.388 0.000 2.397 7 c HA 0.470 5.320 4.570 0.465 0.000 0.325 7 c C -0.191 173.739 174.090 -0.266 0.000 1.201 7 c CA -0.654 55.544 56.329 -0.218 0.000 1.377 7 c CB 0.459 42.876 42.510 -0.155 0.000 2.038 7 c HN 0.493 nan 8.230 nan 0.000 0.457 8 F N 2.995 122.898 119.950 -0.078 0.000 2.335 8 F HA 0.522 5.330 4.527 0.468 0.000 0.365 8 F C 1.123 176.868 175.800 -0.091 0.000 1.122 8 F CA 0.910 58.866 58.000 -0.073 0.000 1.151 8 F CB 0.349 39.329 39.000 -0.034 0.000 1.282 8 F HN 0.995 nan 8.300 nan 0.000 0.513 9 A N 2.916 125.729 122.820 -0.011 0.000 5.324 9 A HA -0.394 4.205 4.320 0.465 0.000 0.337 9 A C 1.717 179.291 177.584 -0.015 0.000 1.730 9 A CA 2.037 54.056 52.037 -0.029 0.000 0.711 9 A CB -1.549 17.431 19.000 -0.033 0.000 1.434 9 A HN 0.773 nan 8.150 nan 0.000 0.400 10 D N 0.812 121.210 120.400 -0.002 0.000 2.328 10 D HA 0.145 5.065 4.640 0.465 0.000 0.221 10 D C 0.489 176.798 176.300 0.015 0.000 1.072 10 D CA 0.423 54.423 54.000 -0.000 0.000 0.850 10 D CB -0.397 40.403 40.800 -0.000 0.000 0.922 10 D HN 0.600 nan 8.370 nan 0.000 0.516 11 R N 0.186 120.713 120.500 0.045 0.000 2.230 11 R HA 0.455 5.074 4.340 0.465 0.000 0.337 11 R C -0.632 175.741 176.300 0.122 0.000 1.063 11 R CA -0.467 55.674 56.100 0.069 0.000 0.935 11 R CB 0.931 31.265 30.300 0.056 0.000 1.121 11 R HN 0.036 nan 8.270 nan 0.000 0.486 12 c N 3.514 122.156 118.600 0.069 0.000 2.391 12 c HA 0.728 5.577 4.570 0.465 0.000 0.339 12 c C -0.358 173.789 174.090 0.095 0.000 1.205 12 c CA -0.855 55.483 56.329 0.015 0.000 1.937 12 c CB 0.004 42.486 42.510 -0.048 0.000 2.341 12 c HN 0.845 nan 8.230 nan 0.000 0.516 13 F N 0.278 120.195 119.950 -0.054 0.000 2.645 13 F HA 0.580 5.390 4.527 0.471 0.000 0.310 13 F C -0.728 175.033 175.800 -0.064 0.000 1.102 13 F CA -1.021 56.895 58.000 -0.141 0.000 0.952 13 F CB 0.828 39.739 39.000 -0.148 0.000 1.326 13 F HN 0.307 nan 8.300 nan 0.000 0.456 14 N N 2.099 120.840 118.700 0.069 0.000 2.434 14 N HA 0.263 5.282 4.740 0.465 0.000 0.272 14 N C -1.716 173.953 175.510 0.265 0.000 1.040 14 N CA -0.201 52.929 53.050 0.134 0.000 0.956 14 N CB 1.390 39.992 38.487 0.191 0.000 1.108 14 N HN 0.790 nan 8.380 nan 0.000 0.481 15 F N 1.687 121.692 119.950 0.092 0.000 2.347 15 F HA 0.535 5.344 4.527 0.469 0.000 0.366 15 F C -0.311 175.589 175.800 0.167 0.000 1.107 15 F CA -1.021 57.066 58.000 0.145 0.000 1.058 15 F CB 0.618 39.721 39.000 0.172 0.000 1.236 15 F HN 0.398 nan 8.300 nan 0.000 0.456 16 A N 7.019 130.053 122.820 0.357 0.000 2.292 16 A HA 0.693 5.293 4.320 0.465 0.000 0.319 16 A C -1.390 176.464 177.584 0.449 0.000 1.206 16 A CA -0.470 51.655 52.037 0.148 0.000 0.835 16 A CB 0.372 19.099 19.000 -0.455 0.000 1.164 16 A HN 0.824 nan 8.150 nan 0.000 0.505 17 F N 0.274 120.282 119.950 0.097 0.000 2.588 17 F HA 0.852 5.658 4.527 0.465 0.000 0.314 17 F C 0.145 175.988 175.800 0.072 0.000 1.134 17 F CA -0.176 57.897 58.000 0.121 0.000 0.961 17 F CB 1.486 40.514 39.000 0.045 0.000 1.239 17 F HN 1.138 nan 8.300 nan 0.000 0.448 18 G N 1.515 110.408 108.800 0.155 0.000 2.324 18 G HA2 0.256 4.495 3.960 0.465 0.000 0.293 18 G HA3 0.256 4.495 3.960 0.465 0.000 0.293 18 G C -2.150 172.766 174.900 0.027 0.000 1.297 18 G CA -1.161 43.962 45.100 0.038 0.000 0.853 18 G HN 0.814 nan 8.290 nan 0.000 0.535 19 E N 0.830 120.993 120.200 -0.062 0.000 2.360 19 E HA 0.286 4.915 4.350 0.465 0.000 0.269 19 E C 0.006 176.488 176.600 -0.196 0.000 1.022 19 E CA -0.314 55.941 56.400 -0.243 0.000 0.887 19 E CB 0.175 29.672 29.700 -0.339 0.000 0.990 19 E HN 0.582 nan 8.360 nan 0.000 0.426 20 H N 0.581 119.689 119.070 0.063 0.000 2.594 20 H HA -0.159 4.676 4.556 0.464 0.000 0.316 20 H C 1.158 176.501 175.328 0.025 0.000 1.107 20 H CA 0.592 56.667 56.048 0.044 0.000 1.133 20 H CB -2.333 27.430 29.762 0.002 0.000 1.459 20 H HN 0.393 nan 8.280 nan 0.000 0.411 21 V N -2.132 117.865 119.914 0.139 0.000 2.469 21 V HA -0.259 4.140 4.120 0.465 0.000 0.251 21 V C 2.659 178.799 176.094 0.077 0.000 1.064 21 V CA 1.852 64.261 62.300 0.182 0.000 1.066 21 V CB -0.512 31.460 31.823 0.248 0.000 0.667 21 V HN 0.410 nan 8.190 nan 0.000 0.461 22 L N 0.135 121.328 121.223 -0.050 0.000 2.156 22 L HA -0.077 4.542 4.340 0.465 0.000 0.208 22 L C 2.728 179.291 176.870 -0.511 0.000 1.095 22 L CA 1.595 56.243 54.840 -0.320 0.000 0.770 22 L CB -0.558 41.358 42.059 -0.239 0.000 0.914 22 L HN 0.436 nan 8.230 nan 0.000 0.439 23 E N -0.947 118.882 120.200 -0.618 0.000 2.472 23 E HA -0.142 4.487 4.350 0.465 0.000 0.200 23 E C 1.587 178.033 176.600 -0.257 0.000 1.046 23 E CA 0.797 56.761 56.400 -0.727 0.000 0.871 23 E CB 0.069 29.379 29.700 -0.649 0.000 0.806 23 E HN 0.215 nan 8.360 nan 0.000 0.533 24 S N -0.070 115.557 115.700 -0.121 0.000 2.650 24 S HA 0.073 4.822 4.470 0.465 0.000 0.240 24 S C 1.448 176.076 174.600 0.047 0.000 1.007 24 S CA -0.298 57.892 58.200 -0.018 0.000 0.984 24 S CB 0.463 63.710 63.200 0.079 0.000 0.910 24 S HN 0.140 nan 8.310 nan 0.000 0.509 25 V N 1.954 121.806 119.914 -0.104 0.000 2.380 25 V HA -0.185 4.214 4.120 0.465 0.000 0.251 25 V C 2.164 178.177 176.094 -0.135 0.000 1.063 25 V CA 2.559 64.709 62.300 -0.251 0.000 1.055 25 V CB -0.461 30.803 31.823 -0.932 0.000 0.657 25 V HN 0.668 nan 8.190 nan 0.000 0.455 26 E N -0.340 119.767 120.200 -0.155 0.000 2.204 26 E HA -0.152 4.477 4.350 0.465 0.000 0.195 26 E C 2.168 178.708 176.600 -0.099 0.000 0.990 26 E CA 1.407 57.740 56.400 -0.112 0.000 0.821 26 E CB -0.122 29.523 29.700 -0.092 0.000 0.750 26 E HN 0.668 nan 8.360 nan 0.000 0.477 27 S N -0.470 115.122 115.700 -0.180 0.000 2.522 27 S HA -0.033 4.716 4.470 0.465 0.000 0.227 27 S C 1.029 175.472 174.600 -0.262 0.000 0.986 27 S CA 0.494 58.526 58.200 -0.281 0.000 0.929 27 S CB 0.032 62.951 63.200 -0.468 0.000 0.769 27 S HN 0.349 nan 8.310 nan 0.000 0.529 28 Y N 0.390 120.729 120.300 0.066 0.000 2.558 28 Y HA 0.459 5.289 4.550 0.466 0.000 0.273 28 Y C 0.608 176.561 175.900 0.088 0.000 1.100 28 Y CA -0.379 57.820 58.100 0.165 0.000 1.276 28 Y CB 0.435 39.102 38.460 0.345 0.000 1.196 28 Y HN 0.093 nan 8.280 nan 0.000 0.527 29 I N 2.454 123.072 120.570 0.079 0.000 2.362 29 I HA 0.308 4.758 4.170 0.465 0.000 0.289 29 I C -2.464 173.691 176.117 0.063 0.000 0.994 29 I CA -2.448 58.837 61.300 -0.025 0.000 1.158 29 I CB 1.374 39.315 38.000 -0.098 0.000 1.315 29 I HN -0.226 nan 8.210 nan 0.000 0.451 30 P HA -0.035 nan 4.420 nan 0.000 0.261 30 P C 0.709 178.029 177.300 0.032 0.000 1.165 30 P CA -0.160 62.971 63.100 0.051 0.000 0.759 30 P CB 0.490 32.210 31.700 0.033 0.000 0.772 31 R N 3.331 123.847 120.500 0.026 0.000 2.159 31 R HA -0.212 4.407 4.340 0.465 0.000 0.249 31 R C 0.618 176.944 176.300 0.042 0.000 1.136 31 R CA 2.397 58.516 56.100 0.032 0.000 0.951 31 R CB -0.943 29.367 30.300 0.017 0.000 0.876 31 R HN 0.638 nan 8.270 nan 0.000 0.440 32 D N -1.401 119.004 120.400 0.008 0.000 2.670 32 D HA 0.034 4.954 4.640 0.465 0.000 0.255 32 D C 0.954 177.204 176.300 -0.083 0.000 1.286 32 D CA -0.215 53.780 54.000 -0.008 0.000 0.830 32 D CB 0.389 41.185 40.800 -0.008 0.000 1.065 32 D HN 0.031 nan 8.370 nan 0.000 0.486 33 E N 0.362 120.466 120.200 -0.159 0.000 2.070 33 E HA -0.050 4.579 4.350 0.465 0.000 0.197 33 E C -0.523 175.675 176.600 -0.669 0.000 1.004 33 E CA 1.154 57.261 56.400 -0.488 0.000 0.805 33 E CB 0.052 29.347 29.700 -0.676 0.000 0.744 33 E HN 0.400 nan 8.360 nan 0.000 0.451 34 F N -0.521 119.441 119.950 0.021 0.000 2.576 34 F HA 0.219 5.029 4.527 0.473 0.000 0.313 34 F C 0.499 176.206 175.800 -0.155 0.000 1.078 34 F CA -0.731 57.197 58.000 -0.120 0.000 0.921 34 F CB 1.753 40.555 39.000 -0.330 0.000 1.232 34 F HN -0.128 nan 8.300 nan 0.000 0.459 35 D N -0.320 120.100 120.400 0.033 0.000 2.350 35 D HA 0.045 4.964 4.640 0.465 0.000 0.213 35 D C 0.009 176.285 176.300 -0.040 0.000 1.031 35 D CA 0.409 54.408 54.000 -0.001 0.000 0.861 35 D CB 0.520 41.323 40.800 0.005 0.000 0.926 35 D HN 0.564 nan 8.370 nan 0.000 0.520 36 Q N -0.954 118.741 119.800 -0.175 0.000 2.545 36 Q HA 0.265 4.884 4.340 0.465 0.000 0.273 36 Q C -2.047 173.678 176.000 -0.457 0.000 0.975 36 Q CA -0.738 54.968 55.803 -0.162 0.000 0.876 36 Q CB 1.128 29.855 28.738 -0.019 0.000 1.472 36 Q HN 0.092 nan 8.270 nan 0.000 0.389 37 Y N 2.667 122.978 120.300 0.017 0.000 2.328 37 Y HA 0.441 5.267 4.550 0.460 0.000 0.333 37 Y C -0.041 175.826 175.900 -0.054 0.000 0.958 37 Y CA -0.830 57.227 58.100 -0.071 0.000 1.167 37 Y CB 1.330 39.727 38.460 -0.104 0.000 1.151 37 Y HN 0.432 nan 8.280 nan 0.000 0.470 38 I N 5.247 125.839 120.570 0.037 0.000 2.291 38 I HA 0.209 4.658 4.170 0.465 0.000 0.290 38 I C -0.144 175.969 176.117 -0.006 0.000 1.050 38 I CA -0.367 60.962 61.300 0.047 0.000 1.245 38 I CB 0.949 38.966 38.000 0.028 0.000 1.405 38 I HN 0.695 nan 8.210 nan 0.000 0.478 39 M N 7.800 127.396 119.600 -0.007 0.000 2.108 39 M HA 0.428 5.187 4.480 0.465 0.000 0.347 39 M C -0.830 175.467 176.300 -0.005 0.000 1.326 39 M CA -0.029 55.238 55.300 -0.054 0.000 1.126 39 M CB 0.458 33.007 32.600 -0.084 0.000 1.606 39 M HN 0.370 nan 8.290 nan 0.000 0.462 40 I N 3.311 123.888 120.570 0.013 0.000 2.378 40 I HA 0.407 4.856 4.170 0.465 0.000 0.291 40 I C -0.369 175.831 176.117 0.138 0.000 0.992 40 I CA -0.488 60.869 61.300 0.096 0.000 1.154 40 I CB 1.938 39.992 38.000 0.090 0.000 1.315 40 I HN 0.590 nan 8.210 nan 0.000 0.448 41 S N 4.451 120.245 115.700 0.158 0.000 2.649 41 S HA 0.257 5.006 4.470 0.465 0.000 0.274 41 S C -1.026 173.428 174.600 -0.244 0.000 1.176 41 S CA -0.913 57.301 58.200 0.023 0.000 0.988 41 S CB 1.084 64.270 63.200 -0.023 0.000 1.071 41 S HN 0.768 nan 8.310 nan 0.000 0.478 42 D N 2.627 122.689 120.400 -0.564 0.000 2.368 42 D HA 0.165 5.084 4.640 0.465 0.000 0.240 42 D C 1.377 177.360 176.300 -0.529 0.000 1.169 42 D CA 0.022 53.336 54.000 -1.143 0.000 0.906 42 D CB 0.685 40.860 40.800 -1.043 0.000 1.187 42 D HN 0.336 nan 8.370 nan 0.000 0.435 43 S N 0.401 115.817 115.700 -0.475 0.000 2.507 43 S HA -0.037 4.713 4.470 0.465 0.000 0.235 43 S C 1.905 176.401 174.600 -0.173 0.000 0.988 43 S CA 0.291 58.339 58.200 -0.254 0.000 0.944 43 S CB -0.606 62.458 63.200 -0.226 0.000 0.762 43 S HN 0.696 nan 8.310 nan 0.000 0.526 44 G N 0.983 109.674 108.800 -0.181 0.000 2.623 44 G HA2 0.221 4.460 3.960 0.465 0.000 0.214 44 G HA3 0.221 4.460 3.960 0.465 0.000 0.214 44 G C 0.370 175.225 174.900 -0.075 0.000 1.138 44 G CA -0.058 44.976 45.100 -0.109 0.000 0.794 44 G HN 0.445 nan 8.290 nan 0.000 0.535 45 V N 2.476 122.337 119.914 -0.087 0.000 2.585 45 V HA 0.133 4.532 4.120 0.465 0.000 0.296 45 V C -1.763 174.323 176.094 -0.014 0.000 1.035 45 V CA -1.395 60.881 62.300 -0.040 0.000 1.084 45 V CB 0.958 32.758 31.823 -0.038 0.000 0.953 45 V HN 0.075 nan 8.190 nan 0.000 0.483 46 P HA 0.024 nan 4.420 nan 0.000 0.262 46 P C 0.299 177.635 177.300 0.061 0.000 1.182 46 P CA 0.143 63.261 63.100 0.029 0.000 0.761 46 P CB 0.427 32.147 31.700 0.032 0.000 0.795 47 D N 1.038 121.489 120.400 0.086 0.000 2.218 47 D HA -0.135 4.784 4.640 0.465 0.000 0.204 47 D C 1.813 178.268 176.300 0.259 0.000 0.976 47 D CA 1.624 55.735 54.000 0.185 0.000 0.853 47 D CB -0.346 40.568 40.800 0.190 0.000 0.939 47 D HN 0.409 nan 8.370 nan 0.000 0.481 48 S N 0.272 116.065 115.700 0.155 0.000 2.368 48 S HA -0.119 4.630 4.470 0.465 0.000 0.224 48 S C 2.222 176.932 174.600 0.183 0.000 1.029 48 S CA 0.499 58.790 58.200 0.153 0.000 0.988 48 S CB -0.603 62.642 63.200 0.075 0.000 0.838 48 S HN 0.239 nan 8.310 nan 0.000 0.462 49 I N 1.655 122.307 120.570 0.137 0.000 2.142 49 I HA -0.149 4.301 4.170 0.465 0.000 0.240 49 I C 2.547 178.792 176.117 0.213 0.000 1.078 49 I CA 1.132 62.534 61.300 0.171 0.000 1.343 49 I CB -0.691 37.377 38.000 0.115 0.000 1.046 49 I HN 0.177 nan 8.210 nan 0.000 0.405 50 V N 0.563 120.545 119.914 0.114 0.000 2.252 50 V HA -0.360 4.039 4.120 0.465 0.000 0.249 50 V C 2.392 178.463 176.094 -0.038 0.000 1.056 50 V CA 2.392 64.693 62.300 0.001 0.000 1.022 50 V CB -1.157 30.597 31.823 -0.114 0.000 0.641 50 V HN 0.435 nan 8.190 nan 0.000 0.445 51 H N -2.035 117.103 119.070 0.113 0.000 2.423 51 H HA -0.157 4.681 4.556 0.469 0.000 0.297 51 H C 2.019 177.422 175.328 0.126 0.000 1.075 51 H CA 2.048 58.152 56.048 0.094 0.000 1.342 51 H CB -0.323 29.480 29.762 0.068 0.000 1.395 51 H HN 0.555 nan 8.280 nan 0.000 0.530 52 Y N 1.061 121.457 120.300 0.161 0.000 2.114 52 Y HA -0.250 4.577 4.550 0.462 0.000 0.284 52 Y C 2.561 178.594 175.900 0.222 0.000 1.143 52 Y CA 1.341 59.549 58.100 0.180 0.000 1.135 52 Y CB -0.644 37.937 38.460 0.201 0.000 0.980 52 Y HN 0.181 nan 8.280 nan 0.000 0.499 53 A N 0.612 123.559 122.820 0.213 0.000 1.908 53 A HA -0.160 4.439 4.320 0.465 0.000 0.218 53 A C 2.433 180.095 177.584 0.131 0.000 1.181 53 A CA 2.126 54.263 52.037 0.168 0.000 0.627 53 A CB -1.576 17.556 19.000 0.221 0.000 0.818 53 A HN 0.645 nan 8.150 nan 0.000 0.445 54 A N 0.118 122.962 122.820 0.040 0.000 1.902 54 A HA -0.187 4.412 4.320 0.465 0.000 0.217 54 A C 2.010 179.554 177.584 -0.068 0.000 1.181 54 A CA 1.993 54.026 52.037 -0.006 0.000 0.623 54 A CB -0.622 18.347 19.000 -0.052 0.000 0.818 54 A HN 0.752 nan 8.150 nan 0.000 0.443 55 E N -1.267 118.834 120.200 -0.166 0.000 2.085 55 E HA -0.246 4.383 4.350 0.465 0.000 0.194 55 E C 1.691 177.959 176.600 -0.553 0.000 0.994 55 E CA 1.750 57.933 56.400 -0.362 0.000 0.801 55 E CB -0.460 28.959 29.700 -0.468 0.000 0.743 55 E HN 0.734 nan 8.360 nan 0.000 0.453 56 Y N -0.839 119.302 120.300 -0.264 0.000 2.184 56 Y HA -0.034 4.795 4.550 0.464 0.000 0.290 56 Y C 1.981 177.637 175.900 -0.406 0.000 1.129 56 Y CA 1.058 58.941 58.100 -0.362 0.000 1.144 56 Y CB -0.344 37.816 38.460 -0.500 0.000 0.995 56 Y HN 0.038 nan 8.280 nan 0.000 0.513 57 F N -0.137 119.656 119.950 -0.262 0.000 2.250 57 F HA -0.136 4.676 4.527 0.475 0.000 0.301 57 F C 2.423 178.044 175.800 -0.298 0.000 1.077 57 F CA 1.310 59.046 58.000 -0.439 0.000 1.348 57 F CB -0.793 37.858 39.000 -0.582 0.000 1.040 57 F HN 0.046 nan 8.300 nan 0.000 0.509 58 G N -0.327 108.441 108.800 -0.054 0.000 2.498 58 G HA2 -0.209 4.030 3.960 0.465 0.000 0.219 58 G HA3 -0.209 4.030 3.960 0.465 0.000 0.219 58 G C 1.619 176.489 174.900 -0.049 0.000 1.119 58 G CA 0.405 45.481 45.100 -0.040 0.000 0.766 58 G HN 0.302 nan 8.290 nan 0.000 0.552 59 K N -0.428 119.915 120.400 -0.094 0.000 2.366 59 K HA 0.215 4.814 4.320 0.465 0.000 0.198 59 K C 2.013 178.602 176.600 -0.020 0.000 1.044 59 K CA 0.234 56.481 56.287 -0.067 0.000 0.973 59 K CB 0.042 32.493 32.500 -0.081 0.000 0.767 59 K HN 0.311 nan 8.250 nan 0.000 0.475 60 L N -0.237 120.990 121.223 0.008 0.000 2.357 60 L HA 0.197 4.816 4.340 0.465 0.000 0.211 60 L C 0.638 177.644 176.870 0.226 0.000 1.075 60 L CA -0.127 54.782 54.840 0.115 0.000 0.830 60 L CB 0.337 42.486 42.059 0.150 0.000 0.996 60 L HN 0.019 nan 8.230 nan 0.000 0.467 61 A N -1.415 121.571 122.820 0.277 0.000 2.549 61 A HA 0.557 5.157 4.320 0.465 0.000 0.291 61 A C -2.831 174.889 177.584 0.227 0.000 1.034 61 A CA -0.861 51.333 52.037 0.262 0.000 0.655 61 A CB 0.102 19.291 19.000 0.315 0.000 1.299 61 A HN -0.239 nan 8.150 nan 0.000 0.427 62 P HA 0.364 nan 4.420 nan 0.000 0.266 62 P C -0.710 176.584 177.300 -0.011 0.000 1.195 62 P CA 0.075 63.174 63.100 -0.002 0.000 0.768 62 P CB 0.634 32.308 31.700 -0.045 0.000 0.838 63 V N 4.279 124.115 119.914 -0.130 0.000 2.555 63 V HA 0.364 4.764 4.120 0.465 0.000 0.302 63 V C -0.060 175.813 176.094 -0.368 0.000 1.038 63 V CA -0.538 61.700 62.300 -0.104 0.000 0.887 63 V CB 1.466 33.284 31.823 -0.008 0.000 0.991 63 V HN 0.583 nan 8.190 nan 0.000 0.434 64 H N 3.884 122.981 119.070 0.046 0.000 2.572 64 H HA 0.595 5.427 4.556 0.461 0.000 0.359 64 H C -0.832 174.497 175.328 0.001 0.000 1.134 64 H CA -0.552 55.510 56.048 0.023 0.000 1.187 64 H CB 2.521 32.295 29.762 0.021 0.000 1.597 64 H HN 0.465 nan 8.280 nan 0.000 0.524 65 I N 3.393 124.026 120.570 0.105 0.000 2.359 65 I HA 0.109 4.558 4.170 0.465 0.000 0.294 65 I C -0.668 175.482 176.117 0.054 0.000 0.987 65 I CA -0.710 60.608 61.300 0.031 0.000 1.225 65 I CB 1.118 39.084 38.000 -0.056 0.000 1.366 65 I HN 0.108 nan 8.210 nan 0.000 0.466 66 L N 7.253 128.506 121.223 0.050 0.000 2.342 66 L HA 0.448 5.067 4.340 0.465 0.000 0.276 66 L C -0.100 176.828 176.870 0.096 0.000 0.997 66 L CA -0.474 54.408 54.840 0.070 0.000 0.838 66 L CB 0.961 43.061 42.059 0.067 0.000 1.224 66 L HN 0.435 nan 8.230 nan 0.000 0.416 67 R N 3.053 123.599 120.500 0.076 0.000 2.532 67 R HA 0.723 5.343 4.340 0.465 0.000 0.272 67 R C -0.556 175.851 176.300 0.179 0.000 1.032 67 R CA -0.467 55.672 56.100 0.064 0.000 1.089 67 R CB 1.138 31.426 30.300 -0.020 0.000 1.098 67 R HN 0.512 nan 8.270 nan 0.000 0.526 68 F N -2.021 117.907 119.950 -0.038 0.000 2.643 68 F HA 0.394 4.899 4.527 -0.037 0.000 0.314 68 F C -0.250 175.494 175.800 -0.094 0.000 1.096 68 F CA -1.717 56.253 58.000 -0.050 0.000 0.953 68 F CB 1.161 40.147 39.000 -0.024 0.000 1.345 68 F HN 0.170 nan 8.300 nan 0.000 0.468 69 Q N 2.182 121.944 119.800 -0.064 0.000 2.244 69 Q HA 0.418 5.037 4.340 0.465 0.000 0.278 69 Q C 0.206 176.023 176.000 -0.305 0.000 1.093 69 Q CA 0.531 56.125 55.803 -0.348 0.000 0.916 69 Q CB 0.719 28.982 28.738 -0.791 0.000 1.159 69 Q HN 0.978 nan 8.270 nan 0.000 0.384 70 G N 2.347 110.938 108.800 -0.349 0.000 2.684 70 G HA2 0.520 4.759 3.960 0.465 0.000 0.255 70 G HA3 0.520 4.759 3.960 0.465 0.000 0.255 70 G C -0.106 174.767 174.900 -0.045 0.000 1.219 70 G CA 0.049 45.009 45.100 -0.234 0.000 0.901 70 G HN 1.184 nan 8.290 nan 0.000 0.548 71 G N -0.992 107.827 108.800 0.031 0.000 2.650 71 G HA2 -0.099 4.140 3.960 0.465 0.000 0.686 71 G HA3 -0.099 4.140 3.960 0.465 0.000 0.686 71 G C 0.404 175.395 174.900 0.151 0.000 1.205 71 G CA 0.166 45.320 45.100 0.089 0.000 0.781 71 G HN 0.531 nan 8.290 nan 0.000 0.648 72 E N 0.732 120.993 120.200 0.103 0.000 2.204 72 E HA -0.099 4.531 4.350 0.465 0.000 0.194 72 E C 2.252 178.901 176.600 0.083 0.000 0.989 72 E CA 1.722 58.172 56.400 0.083 0.000 0.824 72 E CB 0.043 29.770 29.700 0.046 0.000 0.756 72 E HN 0.745 nan 8.360 nan 0.000 0.477 73 E N -0.232 120.029 120.200 0.101 0.000 2.209 73 E HA -0.176 4.453 4.350 0.465 0.000 0.196 73 E C 0.994 177.554 176.600 -0.068 0.000 0.993 73 E CA 1.020 57.435 56.400 0.024 0.000 0.819 73 E CB -0.324 29.405 29.700 0.048 0.000 0.745 73 E HN 0.373 nan 8.360 nan 0.000 0.477 74 Y N -0.066 120.263 120.300 0.048 0.000 2.507 74 Y HA 0.240 5.084 4.550 0.490 0.000 0.254 74 Y C 0.403 176.351 175.900 0.080 0.000 1.171 74 Y CA -0.414 57.728 58.100 0.070 0.000 1.238 74 Y CB 0.545 39.075 38.460 0.117 0.000 1.148 74 Y HN -0.189 nan 8.280 nan 0.000 0.525 75 K N 2.523 123.027 120.400 0.173 0.000 2.155 75 K HA 0.150 4.749 4.320 0.465 0.000 0.240 75 K C -0.358 176.243 176.600 0.001 0.000 1.193 75 K CA 0.164 56.509 56.287 0.096 0.000 1.104 75 K CB -0.423 32.128 32.500 0.085 0.000 1.558 75 K HN 0.256 nan 8.250 nan 0.000 0.313 76 T N -1.413 113.122 114.554 -0.032 0.000 2.841 76 T HA 0.233 4.862 4.350 0.465 0.000 0.296 76 T C 0.881 175.524 174.700 -0.095 0.000 1.166 76 T CA -1.039 61.022 62.100 -0.065 0.000 1.007 76 T CB 0.923 69.752 68.868 -0.064 0.000 1.253 76 T HN 0.268 nan 8.240 nan 0.000 0.511 77 L N 0.894 122.060 121.223 -0.095 0.000 2.201 77 L HA -0.025 4.594 4.340 0.465 0.000 0.212 77 L C 2.868 179.683 176.870 -0.091 0.000 1.105 77 L CA 1.469 56.248 54.840 -0.102 0.000 0.775 77 L CB -0.436 41.571 42.059 -0.086 0.000 0.913 77 L HN 0.950 nan 8.230 nan 0.000 0.440 78 S N -0.791 114.865 115.700 -0.074 0.000 2.359 78 S HA -0.207 4.542 4.470 0.465 0.000 0.224 78 S C 1.909 176.475 174.600 -0.056 0.000 1.035 78 S CA 2.163 60.328 58.200 -0.058 0.000 1.018 78 S CB -0.116 63.055 63.200 -0.048 0.000 0.876 78 S HN 0.460 nan 8.310 nan 0.000 0.448 79 T N 1.776 116.296 114.554 -0.057 0.000 2.708 79 T HA -0.072 4.557 4.350 0.465 0.000 0.266 79 T C 1.853 176.439 174.700 -0.191 0.000 1.037 79 T CA 1.508 63.556 62.100 -0.086 0.000 1.146 79 T CB -0.590 68.232 68.868 -0.076 0.000 0.865 79 T HN 0.270 nan 8.240 nan 0.000 0.435 80 V N 1.755 121.543 119.914 -0.209 0.000 2.252 80 V HA -0.244 4.155 4.120 0.465 0.000 0.249 80 V C 2.796 178.797 176.094 -0.154 0.000 1.056 80 V CA 2.307 64.481 62.300 -0.210 0.000 1.022 80 V CB -1.346 30.366 31.823 -0.184 0.000 0.641 80 V HN 0.544 nan 8.190 nan 0.000 0.445 81 T N 0.088 114.572 114.554 -0.118 0.000 2.720 81 T HA -0.235 4.394 4.350 0.465 0.000 0.268 81 T C 1.729 176.377 174.700 -0.087 0.000 1.037 81 T CA 2.087 64.128 62.100 -0.097 0.000 1.144 81 T CB -0.505 68.318 68.868 -0.076 0.000 0.864 81 T HN 0.522 nan 8.240 nan 0.000 0.444 82 N N 0.730 119.386 118.700 -0.074 0.000 2.166 82 N HA 0.055 5.074 4.740 0.465 0.000 0.186 82 N C 1.739 177.214 175.510 -0.059 0.000 1.019 82 N CA 0.707 53.727 53.050 -0.050 0.000 0.856 82 N CB -0.402 38.072 38.487 -0.021 0.000 0.993 82 N HN 0.286 nan 8.380 nan 0.000 0.426 83 L N 0.541 121.709 121.223 -0.091 0.000 2.083 83 L HA -0.202 4.417 4.340 0.465 0.000 0.209 83 L C 2.205 179.021 176.870 -0.090 0.000 1.083 83 L CA 1.247 56.031 54.840 -0.093 0.000 0.752 83 L CB -0.356 41.609 42.059 -0.158 0.000 0.899 83 L HN 0.279 nan 8.230 nan 0.000 0.433 84 Q N -0.341 119.393 119.800 -0.111 0.000 2.079 84 Q HA -0.207 4.412 4.340 0.465 0.000 0.200 84 Q C 2.123 178.062 176.000 -0.103 0.000 0.974 84 Q CA 1.415 57.144 55.803 -0.124 0.000 0.840 84 Q CB -0.062 28.583 28.738 -0.156 0.000 0.898 84 Q HN 0.525 nan 8.270 nan 0.000 0.430 85 E N 0.640 120.789 120.200 -0.085 0.000 2.051 85 E HA -0.191 4.439 4.350 0.465 0.000 0.192 85 E C 2.077 178.647 176.600 -0.050 0.000 0.991 85 E CA 0.914 57.276 56.400 -0.064 0.000 0.799 85 E CB -0.056 29.613 29.700 -0.052 0.000 0.748 85 E HN 0.251 nan 8.360 nan 0.000 0.449 86 R N 0.508 120.981 120.500 -0.045 0.000 2.096 86 R HA -0.097 4.522 4.340 0.465 0.000 0.235 86 R C 2.383 178.654 176.300 -0.048 0.000 1.127 86 R CA 1.098 57.174 56.100 -0.040 0.000 0.968 86 R CB -0.313 29.971 30.300 -0.026 0.000 0.861 86 R HN 0.112 nan 8.270 nan 0.000 0.440 87 A N 1.068 123.862 122.820 -0.044 0.000 1.902 87 A HA -0.163 4.437 4.320 0.465 0.000 0.217 87 A C 2.110 179.684 177.584 -0.016 0.000 1.181 87 A CA 1.316 53.334 52.037 -0.031 0.000 0.623 87 A CB -0.393 18.591 19.000 -0.025 0.000 0.818 87 A HN 0.154 nan 8.150 nan 0.000 0.443 88 I N -0.075 120.485 120.570 -0.017 0.000 2.252 88 I HA -0.223 4.226 4.170 0.465 0.000 0.245 88 I C 2.809 178.925 176.117 -0.001 0.000 1.102 88 I CA 1.234 62.544 61.300 0.017 0.000 1.385 88 I CB -0.203 37.793 38.000 -0.007 0.000 1.064 88 I HN 0.309 nan 8.210 nan 0.000 0.414 89 A N -0.146 122.658 122.820 -0.028 0.000 2.125 89 A HA -0.112 4.487 4.320 0.465 0.000 0.219 89 A C 2.102 179.644 177.584 -0.069 0.000 1.156 89 A CA 1.283 53.296 52.037 -0.039 0.000 0.671 89 A CB -0.776 18.199 19.000 -0.042 0.000 0.794 89 A HN 0.456 nan 8.150 nan 0.000 0.459 90 L N -1.455 119.707 121.223 -0.101 0.000 2.592 90 L HA 0.243 4.862 4.340 0.465 0.000 0.227 90 L C 1.463 178.275 176.870 -0.097 0.000 1.127 90 L CA 0.510 55.230 54.840 -0.200 0.000 0.884 90 L CB 0.030 41.865 42.059 -0.374 0.000 1.065 90 L HN 0.538 nan 8.230 nan 0.000 0.457 91 G N 0.307 109.092 108.800 -0.024 0.000 2.142 91 G HA2 -0.225 4.015 3.960 0.465 0.000 0.225 91 G HA3 -0.225 4.015 3.960 0.465 0.000 0.225 91 G C 0.364 175.292 174.900 0.047 0.000 1.015 91 G CA -0.082 45.028 45.100 0.018 0.000 0.716 91 G HN 0.459 nan 8.290 nan 0.000 0.508 92 A N -0.089 122.776 122.820 0.075 0.000 2.498 92 A HA 0.599 5.198 4.320 0.465 0.000 0.239 92 A C 0.646 178.331 177.584 0.169 0.000 1.068 92 A CA 1.174 53.286 52.037 0.125 0.000 0.766 92 A CB 0.208 19.300 19.000 0.154 0.000 1.003 92 A HN 1.834 nan 8.150 nan 0.000 0.497 93 N N 0.289 119.013 118.700 0.041 0.000 3.418 93 N HA 0.328 5.348 4.740 0.465 0.000 0.316 93 N C 0.104 175.386 175.510 -0.380 0.000 1.601 93 N CA -0.844 52.008 53.050 -0.330 0.000 0.805 93 N CB 0.418 38.748 38.487 -0.261 0.000 1.873 93 N HN 0.368 nan 8.380 nan 0.000 0.615 94 R N -0.726 119.435 120.500 -0.565 0.000 2.237 94 R HA 0.158 4.777 4.340 0.465 0.000 0.219 94 R C 1.006 177.278 176.300 -0.047 0.000 1.080 94 R CA 0.885 56.822 56.100 -0.271 0.000 0.995 94 R CB -0.144 30.002 30.300 -0.258 0.000 0.875 94 R HN 0.394 nan 8.270 nan 0.000 0.462 95 R N -0.173 120.303 120.500 -0.040 0.000 2.334 95 R HA 0.098 4.717 4.340 0.465 0.000 0.216 95 R C 0.040 176.418 176.300 0.130 0.000 0.905 95 R CA 0.157 56.302 56.100 0.075 0.000 1.064 95 R CB 0.575 30.890 30.300 0.025 0.000 1.046 95 R HN 0.020 nan 8.270 nan 0.000 0.508 96 T N 1.206 115.778 114.554 0.030 0.000 2.919 96 T HA 0.326 4.955 4.350 0.465 0.000 0.302 96 T C 0.011 174.610 174.700 -0.169 0.000 1.031 96 T CA -0.161 61.905 62.100 -0.057 0.000 1.127 96 T CB 1.489 70.350 68.868 -0.011 0.000 0.952 96 T HN 0.156 nan 8.240 nan 0.000 0.540 97 A N 2.881 125.421 122.820 -0.467 0.000 2.324 97 A HA 0.693 5.292 4.320 0.465 0.000 0.330 97 A C -0.372 177.056 177.584 -0.261 0.000 1.165 97 A CA -0.712 50.987 52.037 -0.563 0.000 0.813 97 A CB 0.315 18.677 19.000 -1.063 0.000 1.197 97 A HN 0.741 nan 8.150 nan 0.000 0.484 98 I N 2.103 122.567 120.570 -0.176 0.000 2.352 98 I HA 0.256 4.705 4.170 0.465 0.000 0.290 98 I C -0.329 175.702 176.117 -0.143 0.000 1.036 98 I CA 0.329 61.559 61.300 -0.118 0.000 1.336 98 I CB 1.625 39.573 38.000 -0.087 0.000 1.407 98 I HN 0.304 nan 8.210 nan 0.000 0.497 99 V N 7.212 127.032 119.914 -0.156 0.000 2.311 99 V HA 0.558 4.957 4.120 0.465 0.000 0.275 99 V C 0.390 176.410 176.094 -0.122 0.000 1.022 99 V CA -0.816 61.347 62.300 -0.229 0.000 0.830 99 V CB 1.047 32.553 31.823 -0.528 0.000 1.012 99 V HN 0.799 nan 8.190 nan 0.000 0.452 100 A N 5.308 128.093 122.820 -0.059 0.000 2.310 100 A HA 0.644 5.243 4.320 0.465 0.000 0.300 100 A C -0.251 177.384 177.584 0.086 0.000 1.269 100 A CA -0.280 51.784 52.037 0.045 0.000 0.909 100 A CB 0.391 19.460 19.000 0.116 0.000 1.144 100 A HN 0.672 nan 8.150 nan 0.000 0.540 101 V N 3.479 123.432 119.914 0.065 0.000 2.275 101 V HA 0.733 5.133 4.120 0.465 0.000 0.272 101 V C 0.738 176.871 176.094 0.065 0.000 1.028 101 V CA 0.698 63.041 62.300 0.071 0.000 0.810 101 V CB 0.086 31.938 31.823 0.048 0.000 1.043 101 V HN 1.404 nan 8.190 nan 0.000 0.453 102 G N 3.083 111.926 108.800 0.072 0.000 2.336 102 G HA2 0.539 4.778 3.960 0.465 0.000 0.286 102 G HA3 0.539 4.778 3.960 0.465 0.000 0.286 102 G C -0.144 174.778 174.900 0.037 0.000 1.269 102 G CA 0.062 45.189 45.100 0.044 0.000 0.873 102 G HN 0.820 nan 8.290 nan 0.000 0.494 103 G N -1.151 107.660 108.800 0.019 0.000 2.582 103 G HA2 0.516 4.755 3.960 0.465 0.000 0.232 103 G HA3 0.516 4.755 3.960 0.465 0.000 0.232 103 G C 1.394 176.284 174.900 -0.017 0.000 1.458 103 G CA 0.702 45.803 45.100 0.002 0.000 1.062 103 G HN 1.623 nan 8.290 nan 0.000 0.566 104 G N -0.805 107.972 108.800 -0.039 0.000 2.422 104 G HA2 -0.094 4.145 3.960 0.465 0.000 0.218 104 G HA3 -0.094 4.145 3.960 0.465 0.000 0.218 104 G C 1.736 176.623 174.900 -0.022 0.000 1.140 104 G CA 0.833 45.894 45.100 -0.064 0.000 0.775 104 G HN 0.379 nan 8.290 nan 0.000 0.545 105 L N 0.412 121.643 121.223 0.013 0.000 2.017 105 L HA -0.070 4.549 4.340 0.465 0.000 0.208 105 L C 2.969 179.934 176.870 0.159 0.000 1.073 105 L CA 2.019 56.900 54.840 0.069 0.000 0.745 105 L CB -0.376 41.729 42.059 0.077 0.000 0.894 105 L HN 0.177 nan 8.230 nan 0.000 0.432 106 T N -0.582 114.075 114.554 0.172 0.000 2.777 106 T HA -0.089 4.540 4.350 0.465 0.000 0.266 106 T C 1.629 176.435 174.700 0.176 0.000 1.040 106 T CA 1.075 63.342 62.100 0.279 0.000 1.141 106 T CB -0.649 68.326 68.868 0.178 0.000 0.868 106 T HN 0.643 nan 8.240 nan 0.000 0.444 107 G N 1.585 110.450 108.800 0.108 0.000 2.514 107 G HA2 -0.315 3.925 3.960 0.465 0.000 0.217 107 G HA3 -0.315 3.925 3.960 0.465 0.000 0.217 107 G C 1.488 176.452 174.900 0.107 0.000 1.198 107 G CA 1.298 46.474 45.100 0.126 0.000 0.780 107 G HN 0.524 nan 8.290 nan 0.000 0.565 108 N N -0.241 118.467 118.700 0.013 0.000 2.018 108 N HA -0.132 4.887 4.740 0.465 0.000 0.196 108 N C 2.286 177.748 175.510 -0.080 0.000 1.043 108 N CA 1.555 54.577 53.050 -0.046 0.000 0.856 108 N CB -0.231 38.213 38.487 -0.071 0.000 1.042 108 N HN 0.179 nan 8.380 nan 0.000 0.423 109 V N 1.216 121.089 119.914 -0.068 0.000 2.252 109 V HA -0.288 4.112 4.120 0.465 0.000 0.249 109 V C 2.300 178.282 176.094 -0.186 0.000 1.056 109 V CA 2.119 64.306 62.300 -0.189 0.000 1.022 109 V CB -1.008 30.580 31.823 -0.392 0.000 0.641 109 V HN 0.420 nan 8.190 nan 0.000 0.445 110 A N 0.233 122.999 122.820 -0.091 0.000 1.972 110 A HA -0.075 4.524 4.320 0.465 0.000 0.219 110 A C 2.376 179.924 177.584 -0.060 0.000 1.169 110 A CA 1.896 53.892 52.037 -0.068 0.000 0.635 110 A CB -1.115 17.884 19.000 -0.001 0.000 0.810 110 A HN 0.563 nan 8.150 nan 0.000 0.446 111 G N -0.590 108.200 108.800 -0.017 0.000 2.402 111 G HA2 -0.063 4.177 3.960 0.465 0.000 0.216 111 G HA3 -0.063 4.177 3.960 0.465 0.000 0.216 111 G C 1.485 176.374 174.900 -0.019 0.000 1.162 111 G CA 1.172 46.286 45.100 0.023 0.000 0.777 111 G HN 0.309 nan 8.290 nan 0.000 0.539 112 V N 1.695 121.535 119.914 -0.124 0.000 2.295 112 V HA -0.127 4.272 4.120 0.465 0.000 0.246 112 V C 3.328 179.383 176.094 -0.064 0.000 1.049 112 V CA 1.951 64.154 62.300 -0.160 0.000 1.024 112 V CB -1.038 30.594 31.823 -0.319 0.000 0.648 112 V HN 0.476 nan 8.190 nan 0.000 0.447 113 A N 0.457 123.201 122.820 -0.126 0.000 1.859 113 A HA -0.264 4.335 4.320 0.465 0.000 0.218 113 A C 2.456 179.955 177.584 -0.141 0.000 1.209 113 A CA 2.861 54.817 52.037 -0.134 0.000 0.639 113 A CB -1.173 17.738 19.000 -0.147 0.000 0.835 113 A HN 0.625 nan 8.150 nan 0.000 0.450 114 A N -0.991 121.745 122.820 -0.140 0.000 1.933 114 A HA 0.113 4.712 4.320 0.465 0.000 0.218 114 A C 2.380 179.726 177.584 -0.397 0.000 1.175 114 A CA 2.012 53.954 52.037 -0.158 0.000 0.628 114 A CB -1.326 17.638 19.000 -0.060 0.000 0.814 114 A HN 0.894 nan 8.150 nan 0.000 0.444 115 G N -1.225 107.184 108.800 -0.652 0.000 2.484 115 G HA2 -0.037 4.203 3.960 0.465 0.000 0.218 115 G HA3 -0.037 4.203 3.960 0.465 0.000 0.218 115 G C 1.503 175.999 174.900 -0.674 0.000 1.130 115 G CA 0.974 45.285 45.100 -1.315 0.000 0.784 115 G HN 0.500 nan 8.290 nan 0.000 0.543 116 M N -0.333 119.082 119.600 -0.308 0.000 2.545 116 M HA 0.334 5.093 4.480 0.465 0.000 0.264 116 M C 0.904 177.071 176.300 -0.221 0.000 1.155 116 M CA 0.148 55.318 55.300 -0.216 0.000 1.162 116 M CB 0.151 32.696 32.600 -0.091 0.000 1.330 116 M HN 0.022 nan 8.290 nan 0.000 0.479 117 M N 1.563 121.018 119.600 -0.241 0.000 2.303 117 M HA -0.016 4.743 4.480 0.465 0.000 0.350 117 M C -0.481 175.664 176.300 -0.259 0.000 1.518 117 M CA 0.716 55.786 55.300 -0.385 0.000 1.070 117 M CB -0.353 32.054 32.600 -0.321 0.000 1.910 117 M HN 0.251 nan 8.290 nan 0.000 0.458 118 F N 1.542 121.461 119.950 -0.052 0.000 3.100 118 F HA -0.362 4.446 4.527 0.467 0.000 0.284 118 F C 0.855 176.630 175.800 -0.042 0.000 0.875 118 F CA 0.594 58.572 58.000 -0.036 0.000 1.039 118 F CB -1.962 37.026 39.000 -0.019 0.000 1.111 118 F HN 0.789 nan 8.300 nan 0.000 0.575 119 R N -2.134 118.365 120.500 -0.001 0.000 3.953 119 R HA -0.120 4.499 4.340 0.465 0.000 0.340 119 R C 0.618 176.901 176.300 -0.028 0.000 1.195 119 R CA 0.834 56.910 56.100 -0.039 0.000 0.929 119 R CB -2.094 28.204 30.300 -0.004 0.000 1.402 119 R HN 1.480 nan 8.270 nan 0.000 0.540 120 G N 0.491 109.289 108.800 -0.003 0.000 2.952 120 G HA2 0.232 4.471 3.960 0.465 0.000 0.431 120 G HA3 0.232 4.471 3.960 0.465 0.000 0.431 120 G C -0.317 174.686 174.900 0.172 0.000 1.325 120 G CA -0.410 44.704 45.100 0.022 0.000 1.146 120 G HN 0.287 nan 8.290 nan 0.000 0.581 121 I N 0.167 120.834 120.570 0.162 0.000 3.133 121 I HA 0.953 5.402 4.170 0.465 0.000 0.311 121 I C 0.769 177.006 176.117 0.200 0.000 1.072 121 I CA -1.481 59.932 61.300 0.187 0.000 1.015 121 I CB 1.986 40.089 38.000 0.170 0.000 1.233 121 I HN 1.014 nan 8.210 nan 0.000 0.473 122 A N 3.005 125.899 122.820 0.122 0.000 2.520 122 A HA 0.387 4.986 4.320 0.465 0.000 0.245 122 A C -0.387 177.177 177.584 -0.033 0.000 1.072 122 A CA -0.095 51.972 52.037 0.052 0.000 0.761 122 A CB 0.045 19.026 19.000 -0.031 0.000 1.004 122 A HN 0.697 nan 8.150 nan 0.000 0.499 123 L N 4.420 125.638 121.223 -0.008 0.000 2.325 123 L HA 0.616 5.235 4.340 0.465 0.000 0.281 123 L C -1.162 175.599 176.870 -0.182 0.000 1.004 123 L CA -0.556 54.220 54.840 -0.108 0.000 0.823 123 L CB 1.007 43.028 42.059 -0.064 0.000 1.236 123 L HN 0.669 nan 8.230 nan 0.000 0.415 124 I N 3.982 124.450 120.570 -0.170 0.000 2.389 124 I HA 0.272 4.721 4.170 0.465 0.000 0.288 124 I C -0.606 175.430 176.117 -0.135 0.000 0.999 124 I CA -0.607 60.673 61.300 -0.033 0.000 1.129 124 I CB 1.632 39.731 38.000 0.166 0.000 1.288 124 I HN 0.601 nan 8.210 nan 0.000 0.444 125 H N 4.871 123.937 119.070 -0.007 0.000 2.620 125 H HA 0.319 5.151 4.556 0.461 0.000 0.313 125 H C -0.473 174.909 175.328 0.092 0.000 1.075 125 H CA -0.409 55.621 56.048 -0.030 0.000 1.397 125 H CB 1.341 31.004 29.762 -0.165 0.000 1.446 125 H HN 0.237 nan 8.280 nan 0.000 0.493 126 V N 6.662 126.721 119.914 0.241 0.000 2.235 126 V HA 0.179 4.578 4.120 0.465 0.000 0.266 126 V C -2.255 173.940 176.094 0.168 0.000 1.055 126 V CA -1.756 60.691 62.300 0.245 0.000 0.844 126 V CB 0.215 32.192 31.823 0.256 0.000 1.097 126 V HN 0.662 nan 8.190 nan 0.000 0.453 127 P HA 0.203 nan 4.420 nan 0.000 0.276 127 P C 0.818 178.185 177.300 0.111 0.000 1.243 127 P CA 0.139 63.279 63.100 0.065 0.000 0.768 127 P CB 1.073 32.772 31.700 -0.002 0.000 0.856 128 T N -1.711 112.899 114.554 0.093 0.000 3.054 128 T HA 0.132 4.762 4.350 0.465 0.000 0.255 128 T C 0.571 175.334 174.700 0.104 0.000 1.035 128 T CA -0.005 62.158 62.100 0.106 0.000 0.941 128 T CB -0.511 68.410 68.868 0.089 0.000 1.026 128 T HN 0.475 nan 8.240 nan 0.000 0.533 129 T N -1.276 113.335 114.554 0.095 0.000 2.885 129 T HA 0.573 5.202 4.350 0.465 0.000 0.285 129 T C 0.400 175.196 174.700 0.161 0.000 1.019 129 T CA -0.909 61.261 62.100 0.117 0.000 1.010 129 T CB 1.448 70.360 68.868 0.074 0.000 1.022 129 T HN -0.078 nan 8.240 nan 0.000 0.466 130 F N 1.694 121.681 119.950 0.061 0.000 2.202 130 F HA 0.012 4.818 4.527 0.465 0.000 0.301 130 F C 1.751 177.582 175.800 0.052 0.000 1.082 130 F CA 1.002 59.043 58.000 0.068 0.000 1.313 130 F CB -0.510 38.539 39.000 0.081 0.000 1.024 130 F HN 0.581 nan 8.300 nan 0.000 0.495 131 L N 0.456 121.622 121.223 -0.094 0.000 2.056 131 L HA 0.002 4.621 4.340 0.465 0.000 0.207 131 L C 2.429 179.201 176.870 -0.163 0.000 1.078 131 L CA 2.054 56.798 54.840 -0.159 0.000 0.749 131 L CB -1.319 40.731 42.059 -0.015 0.000 0.901 131 L HN 0.090 nan 8.230 nan 0.000 0.433 132 A N -0.343 122.416 122.820 -0.102 0.000 1.877 132 A HA -0.086 4.513 4.320 0.465 0.000 0.216 132 A C 2.439 179.942 177.584 -0.136 0.000 1.186 132 A CA 1.762 53.727 52.037 -0.120 0.000 0.620 132 A CB -1.229 17.718 19.000 -0.088 0.000 0.822 132 A HN 0.566 nan 8.150 nan 0.000 0.443 133 A N -0.150 122.619 122.820 -0.085 0.000 1.969 133 A HA -0.019 4.581 4.320 0.465 0.000 0.218 133 A C 2.292 179.862 177.584 -0.024 0.000 1.169 133 A CA 2.213 54.255 52.037 0.008 0.000 0.635 133 A CB -0.556 18.529 19.000 0.142 0.000 0.810 133 A HN 1.058 nan 8.150 nan 0.000 0.445 134 S N -2.788 112.739 115.700 -0.289 0.000 2.559 134 S HA 0.199 4.949 4.470 0.465 0.000 0.226 134 S C 0.824 175.277 174.600 -0.246 0.000 1.000 134 S CA 0.623 58.614 58.200 -0.348 0.000 0.948 134 S CB 0.308 63.039 63.200 -0.781 0.000 0.870 134 S HN 0.462 nan 8.310 nan 0.000 0.497 135 D N 1.571 121.852 120.400 -0.198 0.000 2.846 135 D HA 0.070 4.989 4.640 0.465 0.000 0.200 135 D C 1.874 178.104 176.300 -0.116 0.000 1.421 135 D CA 1.252 55.164 54.000 -0.146 0.000 1.400 135 D CB -0.136 40.599 40.800 -0.109 0.000 1.461 135 D HN 0.263 nan 8.370 nan 0.000 0.352 136 S N 0.503 116.125 115.700 -0.130 0.000 2.383 136 S HA -0.113 4.637 4.470 0.465 0.000 0.227 136 S C 2.123 176.609 174.600 -0.190 0.000 1.026 136 S CA 1.790 59.904 58.200 -0.143 0.000 0.981 136 S CB -0.793 62.318 63.200 -0.148 0.000 0.818 136 S HN 0.311 nan 8.310 nan 0.000 0.472 137 V N -0.587 119.182 119.914 -0.242 0.000 3.380 137 V HA 0.361 4.760 4.120 0.465 0.000 0.268 137 V C 1.040 177.117 176.094 -0.028 0.000 1.168 137 V CA 0.698 62.813 62.300 -0.308 0.000 1.156 137 V CB -1.088 30.458 31.823 -0.461 0.000 0.785 137 V HN 0.505 nan 8.190 nan 0.000 0.487 138 L N 1.717 122.967 121.223 0.045 0.000 2.923 138 L HA 0.579 5.199 4.340 0.465 0.000 0.231 138 L C 0.257 177.260 176.870 0.221 0.000 1.300 138 L CA 0.298 55.262 54.840 0.207 0.000 1.184 138 L CB 0.010 42.105 42.059 0.061 0.000 1.511 138 L HN 0.359 nan 8.230 nan 0.000 0.448 139 S N 0.382 116.186 115.700 0.174 0.000 2.560 139 S HA 0.359 5.108 4.470 0.465 0.000 0.283 139 S C 0.170 174.608 174.600 -0.271 0.000 1.141 139 S CA -0.705 57.506 58.200 0.019 0.000 0.902 139 S CB 1.180 64.374 63.200 -0.010 0.000 1.104 139 S HN 0.396 nan 8.310 nan 0.000 0.454 140 I N 0.762 121.064 120.570 -0.447 0.000 3.904 140 I HA 0.457 4.906 4.170 0.465 0.000 0.333 140 I C 0.240 176.351 176.117 -0.010 0.000 1.361 140 I CA -0.496 60.605 61.300 -0.331 0.000 1.116 140 I CB -0.118 37.587 38.000 -0.491 0.000 1.028 140 I HN 0.257 nan 8.210 nan 0.000 0.398 141 K N 2.989 123.392 120.400 0.006 0.000 2.368 141 K HA 0.261 4.861 4.320 0.465 0.000 0.282 141 K C -0.334 176.183 176.600 -0.139 0.000 1.035 141 K CA -0.109 56.115 56.287 -0.106 0.000 0.973 141 K CB 0.664 33.105 32.500 -0.098 0.000 0.957 141 K HN 0.269 nan 8.250 nan 0.000 0.474 142 Q N 0.981 120.643 119.800 -0.229 0.000 2.365 142 Q HA 0.687 5.307 4.340 0.465 0.000 0.269 142 Q C -1.005 174.751 176.000 -0.407 0.000 1.061 142 Q CA -0.774 54.866 55.803 -0.272 0.000 0.816 142 Q CB 2.419 30.980 28.738 -0.295 0.000 1.325 142 Q HN 0.737 nan 8.270 nan 0.000 0.446 143 A N 0.861 123.492 122.820 -0.317 0.000 2.605 143 A HA 0.791 5.391 4.320 0.465 0.000 0.294 143 A C -0.950 176.503 177.584 -0.218 0.000 1.062 143 A CA -0.438 51.418 52.037 -0.301 0.000 0.682 143 A CB 1.229 20.088 19.000 -0.234 0.000 1.278 143 A HN 0.582 nan 8.150 nan 0.000 0.410 144 V N -1.009 118.787 119.914 -0.196 0.000 3.156 144 V HA 0.793 5.192 4.120 0.465 0.000 0.311 144 V C -0.790 175.245 176.094 -0.099 0.000 1.208 144 V CA -1.281 60.939 62.300 -0.132 0.000 1.063 144 V CB 1.940 33.679 31.823 -0.139 0.000 1.098 144 V HN 0.792 nan 8.190 nan 0.000 0.452 145 N N 0.696 119.356 118.700 -0.065 0.000 2.492 145 N HA 0.701 5.720 4.740 0.465 0.000 0.289 145 N C -0.672 174.809 175.510 -0.049 0.000 1.133 145 N CA -0.415 52.608 53.050 -0.044 0.000 0.961 145 N CB 1.621 40.096 38.487 -0.020 0.000 1.186 145 N HN 0.718 nan 8.380 nan 0.000 0.493 146 L N 0.037 121.237 121.223 -0.037 0.000 2.416 146 L HA 0.348 4.967 4.340 0.465 0.000 0.263 146 L C 1.992 178.846 176.870 -0.026 0.000 1.065 146 L CA -0.606 54.213 54.840 -0.035 0.000 0.798 146 L CB 0.830 42.871 42.059 -0.029 0.000 1.267 146 L HN 0.690 nan 8.230 nan 0.000 0.467 147 T N -3.999 110.538 114.554 -0.029 0.000 2.881 147 T HA -0.120 4.510 4.350 0.465 0.000 0.270 147 T C 1.214 175.910 174.700 -0.007 0.000 1.068 147 T CA 1.191 63.276 62.100 -0.025 0.000 1.131 147 T CB -0.318 68.530 68.868 -0.033 0.000 0.871 147 T HN 0.630 nan 8.240 nan 0.000 0.479 148 S N 0.131 115.829 115.700 -0.002 0.000 2.614 148 S HA 0.616 5.365 4.470 0.465 0.000 0.230 148 S C 0.701 175.318 174.600 0.029 0.000 0.952 148 S CA -0.287 57.921 58.200 0.013 0.000 0.949 148 S CB 0.024 63.228 63.200 0.007 0.000 0.786 148 S HN 1.056 nan 8.310 nan 0.000 0.478 149 G N 0.305 109.121 108.800 0.027 0.000 2.358 149 G HA2 0.396 4.635 3.960 0.465 0.000 0.301 149 G HA3 0.396 4.635 3.960 0.465 0.000 0.301 149 G C -1.962 172.958 174.900 0.034 0.000 1.539 149 G CA -1.125 44.003 45.100 0.047 0.000 0.893 149 G HN 0.091 nan 8.290 nan 0.000 0.636 150 K N 1.122 121.559 120.400 0.062 0.000 2.172 150 K HA 0.556 5.156 4.320 0.465 0.000 0.276 150 K C 0.602 177.202 176.600 -0.001 0.000 1.013 150 K CA -0.428 55.885 56.287 0.043 0.000 0.913 150 K CB 0.672 33.233 32.500 0.101 0.000 1.055 150 K HN 0.491 nan 8.250 nan 0.000 0.461 151 N N 1.772 120.450 118.700 -0.037 0.000 2.725 151 N HA -0.210 4.809 4.740 0.465 0.000 0.249 151 N C 0.016 175.477 175.510 -0.082 0.000 1.103 151 N CA 0.576 53.579 53.050 -0.079 0.000 0.707 151 N CB -1.328 37.104 38.487 -0.092 0.000 1.043 151 N HN 0.578 nan 8.380 nan 0.000 0.553 152 L N -1.068 120.118 121.223 -0.062 0.000 2.395 152 L HA 0.026 4.645 4.340 0.465 0.000 0.218 152 L C 0.802 177.626 176.870 -0.077 0.000 1.130 152 L CA 0.646 55.453 54.840 -0.054 0.000 0.826 152 L CB 0.093 42.132 42.059 -0.032 0.000 0.941 152 L HN 0.205 nan 8.230 nan 0.000 0.451 153 V N -2.809 117.040 119.914 -0.109 0.000 2.525 153 V HA 0.973 5.372 4.120 0.465 0.000 0.299 153 V C -0.121 175.837 176.094 -0.227 0.000 1.034 153 V CA -0.196 62.025 62.300 -0.131 0.000 0.863 153 V CB 0.999 32.760 31.823 -0.104 0.000 0.999 153 V HN 0.129 nan 8.190 nan 0.000 0.423 154 G N 3.457 112.094 108.800 -0.272 0.000 2.393 154 G HA2 0.787 5.026 3.960 0.465 0.000 0.264 154 G HA3 0.787 5.026 3.960 0.465 0.000 0.264 154 G C -1.364 173.265 174.900 -0.451 0.000 1.221 154 G CA 0.193 44.961 45.100 -0.554 0.000 0.912 154 G HN 1.747 nan 8.290 nan 0.000 0.483 155 F N -2.707 117.103 119.950 -0.233 0.000 3.652 155 F HA 0.737 5.544 4.527 0.465 0.000 0.329 155 F C -2.144 173.435 175.800 -0.368 0.000 1.092 155 F CA -2.375 55.486 58.000 -0.232 0.000 0.841 155 F CB 0.546 39.529 39.000 -0.027 0.000 1.621 155 F HN 0.486 nan 8.300 nan 0.000 0.495 156 Y N 0.311 120.943 120.300 0.552 0.000 2.328 156 Y HA 0.623 5.454 4.550 0.469 0.000 0.336 156 Y C -1.381 174.753 175.900 0.389 0.000 0.960 156 Y CA -0.891 57.433 58.100 0.373 0.000 1.134 156 Y CB 1.752 40.429 38.460 0.362 0.000 1.166 156 Y HN 0.623 nan 8.280 nan 0.000 0.464 157 Y N 5.972 126.420 120.300 0.246 0.000 2.323 157 Y HA 0.430 5.260 4.550 0.467 0.000 0.322 157 Y C -2.939 172.952 175.900 -0.015 0.000 1.133 157 Y CA -2.447 55.726 58.100 0.122 0.000 1.093 157 Y CB 2.133 40.719 38.460 0.210 0.000 1.203 157 Y HN 0.366 nan 8.280 nan 0.000 0.427 158 P HA 0.316 nan 4.420 nan 0.000 0.277 158 P C -2.888 174.095 177.300 -0.528 0.000 1.240 158 P CA -1.627 61.215 63.100 -0.429 0.000 0.798 158 P CB 1.217 32.767 31.700 -0.250 0.000 0.979 159 P HA 0.347 nan 4.420 nan 0.000 0.278 159 P C 0.512 177.579 177.300 -0.390 0.000 1.266 159 P CA -0.384 62.402 63.100 -0.523 0.000 0.807 159 P CB 1.287 32.547 31.700 -0.734 0.000 1.094 160 R N -0.657 119.716 120.500 -0.211 0.000 2.225 160 R HA 0.329 4.948 4.340 0.465 0.000 0.194 160 R C 0.040 176.107 176.300 -0.389 0.000 0.957 160 R CA 0.623 56.623 56.100 -0.168 0.000 1.042 160 R CB -0.115 30.246 30.300 0.101 0.000 1.004 160 R HN 0.499 nan 8.270 nan 0.000 0.509 161 F N -1.195 118.754 119.950 -0.002 0.000 2.641 161 F HA 0.377 5.182 4.527 0.463 0.000 0.308 161 F C -0.699 174.978 175.800 -0.205 0.000 1.105 161 F CA -1.045 56.938 58.000 -0.028 0.000 0.964 161 F CB 2.019 41.070 39.000 0.085 0.000 1.294 161 F HN -0.471 nan 8.300 nan 0.000 0.442 162 V N 2.477 122.304 119.914 -0.145 0.000 2.638 162 V HA 0.494 4.893 4.120 0.465 0.000 0.306 162 V C -1.276 174.547 176.094 -0.451 0.000 1.052 162 V CA -0.925 61.198 62.300 -0.295 0.000 0.885 162 V CB 1.962 33.406 31.823 -0.632 0.000 0.999 162 V HN 0.523 nan 8.190 nan 0.000 0.424 163 F N 2.968 122.995 119.950 0.127 0.000 2.434 163 F HA 0.747 5.551 4.527 0.463 0.000 0.355 163 F C 0.441 176.374 175.800 0.222 0.000 1.115 163 F CA -0.584 57.524 58.000 0.180 0.000 1.010 163 F CB 1.790 40.870 39.000 0.134 0.000 1.234 163 F HN 0.530 nan 8.300 nan 0.000 0.439 164 A N 2.593 125.705 122.820 0.487 0.000 2.256 164 A HA 0.344 4.943 4.320 0.465 0.000 0.317 164 A C -0.609 177.195 177.584 0.367 0.000 1.318 164 A CA -0.600 51.695 52.037 0.430 0.000 0.894 164 A CB 0.298 19.615 19.000 0.528 0.000 1.165 164 A HN 0.624 nan 8.150 nan 0.000 0.525 165 D N 3.454 124.022 120.400 0.281 0.000 2.352 165 D HA 0.093 5.013 4.640 0.465 0.000 0.245 165 D C 1.416 177.806 176.300 0.150 0.000 1.224 165 D CA 0.573 54.692 54.000 0.199 0.000 0.879 165 D CB 1.000 41.916 40.800 0.193 0.000 1.057 165 D HN 0.567 nan 8.370 nan 0.000 0.491 166 T N 1.896 116.524 114.554 0.124 0.000 3.035 166 T HA -0.163 4.466 4.350 0.465 0.000 0.268 166 T C 1.750 176.462 174.700 0.020 0.000 1.109 166 T CA 0.494 62.652 62.100 0.097 0.000 1.119 166 T CB 0.195 69.122 68.868 0.099 0.000 0.900 166 T HN 0.271 nan 8.240 nan 0.000 0.503 167 R N 1.652 122.128 120.500 -0.042 0.000 2.062 167 R HA 0.190 4.809 4.340 0.465 0.000 0.229 167 R C 2.207 178.490 176.300 -0.029 0.000 1.128 167 R CA 1.261 57.315 56.100 -0.075 0.000 0.960 167 R CB -1.080 29.107 30.300 -0.188 0.000 0.855 167 R HN 0.478 nan 8.270 nan 0.000 0.432 168 I N 0.682 121.247 120.570 -0.008 0.000 2.151 168 I HA -0.322 4.127 4.170 0.465 0.000 0.243 168 I C 2.111 178.260 176.117 0.054 0.000 1.080 168 I CA 1.545 62.857 61.300 0.020 0.000 1.339 168 I CB -0.321 37.710 38.000 0.052 0.000 1.039 168 I HN 0.186 nan 8.210 nan 0.000 0.409 169 L N 0.306 121.583 121.223 0.090 0.000 2.083 169 L HA -0.189 4.430 4.340 0.465 0.000 0.209 169 L C 2.737 179.650 176.870 0.071 0.000 1.083 169 L CA 1.625 56.538 54.840 0.122 0.000 0.752 169 L CB -0.813 41.365 42.059 0.199 0.000 0.899 169 L HN 0.375 nan 8.230 nan 0.000 0.433 170 S N -0.667 115.055 115.700 0.036 0.000 2.474 170 S HA -0.160 4.589 4.470 0.465 0.000 0.235 170 S C 1.467 176.073 174.600 0.009 0.000 0.997 170 S CA 0.972 59.180 58.200 0.014 0.000 0.949 170 S CB -0.241 62.957 63.200 -0.003 0.000 0.766 170 S HN 0.534 nan 8.310 nan 0.000 0.517 171 E N 1.708 121.915 120.200 0.012 0.000 2.476 171 E HA 0.153 4.782 4.350 0.465 0.000 0.196 171 E C 0.246 176.855 176.600 0.016 0.000 1.029 171 E CA -0.029 56.374 56.400 0.005 0.000 0.896 171 E CB 0.681 30.378 29.700 -0.005 0.000 1.012 171 E HN 0.699 nan 8.360 nan 0.000 0.475 172 S N 1.233 116.954 115.700 0.034 0.000 2.593 172 S HA 0.238 4.987 4.470 0.465 0.000 0.269 172 S C -2.415 172.207 174.600 0.036 0.000 1.334 172 S CA -1.448 56.779 58.200 0.046 0.000 1.015 172 S CB 0.458 63.706 63.200 0.081 0.000 0.912 172 S HN -0.209 nan 8.310 nan 0.000 0.541 173 P HA 0.165 nan 4.420 nan 0.000 0.262 173 P C -1.964 175.354 177.300 0.029 0.000 1.182 173 P CA -0.922 62.193 63.100 0.024 0.000 0.761 173 P CB -0.046 31.670 31.700 0.026 0.000 0.795 174 P HA -0.152 nan 4.420 nan 0.000 0.217 174 P C 1.493 178.807 177.300 0.025 0.000 1.148 174 P CA 1.267 64.369 63.100 0.005 0.000 0.828 174 P CB 0.054 31.739 31.700 -0.026 0.000 0.783 175 R N -0.286 120.228 120.500 0.023 0.000 2.115 175 R HA -0.125 4.494 4.340 0.465 0.000 0.230 175 R C 2.212 178.543 176.300 0.052 0.000 1.111 175 R CA 1.324 57.441 56.100 0.028 0.000 0.976 175 R CB -0.198 30.113 30.300 0.019 0.000 0.870 175 R HN 0.288 nan 8.270 nan 0.000 0.445 176 Q N -0.583 119.256 119.800 0.065 0.000 2.096 176 Q HA -0.074 4.546 4.340 0.465 0.000 0.197 176 Q C 2.159 178.253 176.000 0.156 0.000 0.964 176 Q CA 1.289 57.149 55.803 0.095 0.000 0.838 176 Q CB 0.179 28.969 28.738 0.087 0.000 0.906 176 Q HN 0.180 nan 8.270 nan 0.000 0.444 177 V N 1.979 121.986 119.914 0.155 0.000 2.287 177 V HA -0.324 4.075 4.120 0.465 0.000 0.248 177 V C 2.382 178.612 176.094 0.227 0.000 1.053 177 V CA 2.150 64.574 62.300 0.207 0.000 1.027 177 V CB -0.639 31.242 31.823 0.097 0.000 0.646 177 V HN 0.369 nan 8.190 nan 0.000 0.447 178 K N 0.394 120.875 120.400 0.134 0.000 2.074 178 K HA -0.258 4.341 4.320 0.465 0.000 0.209 178 K C 2.158 178.827 176.600 0.115 0.000 1.048 178 K CA 1.877 58.227 56.287 0.104 0.000 0.926 178 K CB -0.388 32.143 32.500 0.051 0.000 0.713 178 K HN 0.435 nan 8.250 nan 0.000 0.444 179 A N 0.574 123.464 122.820 0.117 0.000 1.902 179 A HA -0.078 4.521 4.320 0.465 0.000 0.217 179 A C 2.378 180.038 177.584 0.127 0.000 1.181 179 A CA 1.929 54.026 52.037 0.100 0.000 0.623 179 A CB -1.136 17.923 19.000 0.097 0.000 0.818 179 A HN 0.580 nan 8.150 nan 0.000 0.443 180 G N -1.416 107.504 108.800 0.199 0.000 2.421 180 G HA2 -0.079 4.161 3.960 0.465 0.000 0.217 180 G HA3 -0.079 4.161 3.960 0.465 0.000 0.217 180 G C 1.423 176.450 174.900 0.211 0.000 1.143 180 G CA 0.930 46.109 45.100 0.132 0.000 0.784 180 G HN 0.317 nan 8.290 nan 0.000 0.541 181 M N 0.535 120.333 119.600 0.329 0.000 2.279 181 M HA -0.030 4.729 4.480 0.465 0.000 0.264 181 M C 2.571 178.906 176.300 0.058 0.000 1.062 181 M CA 0.458 55.851 55.300 0.155 0.000 1.099 181 M CB -1.352 31.290 32.600 0.069 0.000 1.394 181 M HN 0.269 nan 8.290 nan 0.000 0.426 182 C N 0.565 119.902 119.300 0.063 0.000 2.425 182 C HA -0.115 4.624 4.460 0.465 0.000 0.277 182 C C 2.583 177.609 174.990 0.059 0.000 1.280 182 C CA 0.713 59.750 59.018 0.031 0.000 1.744 182 C CB -0.777 26.962 27.740 -0.000 0.000 1.989 182 C HN 0.524 nan 8.230 nan 0.000 0.491 183 E N 0.305 120.555 120.200 0.083 0.000 2.216 183 E HA -0.069 4.560 4.350 0.465 0.000 0.192 183 E C 2.035 178.712 176.600 0.128 0.000 0.988 183 E CA 0.443 56.917 56.400 0.123 0.000 0.834 183 E CB -0.435 29.331 29.700 0.111 0.000 0.772 183 E HN 0.677 nan 8.360 nan 0.000 0.479 184 L N 0.671 121.954 121.223 0.099 0.000 2.027 184 L HA -0.134 4.486 4.340 0.465 0.000 0.206 184 L C 2.296 179.285 176.870 0.200 0.000 1.074 184 L CA 0.882 55.815 54.840 0.155 0.000 0.745 184 L CB -0.055 42.027 42.059 0.038 0.000 0.898 184 L HN -0.104 nan 8.230 nan 0.000 0.433 185 V N 0.278 120.250 119.914 0.096 0.000 2.427 185 V HA -0.292 4.107 4.120 0.465 0.000 0.248 185 V C 2.587 178.760 176.094 0.131 0.000 1.051 185 V CA 2.008 64.359 62.300 0.086 0.000 1.048 185 V CB -0.681 31.154 31.823 0.019 0.000 0.666 185 V HN 0.505 nan 8.190 nan 0.000 0.456 186 K N 0.533 121.026 120.400 0.156 0.000 2.044 186 K HA -0.285 4.314 4.320 0.465 0.000 0.210 186 K C 1.993 178.726 176.600 0.222 0.000 1.049 186 K CA 2.185 58.607 56.287 0.224 0.000 0.927 186 K CB -0.274 32.388 32.500 0.269 0.000 0.713 186 K HN 0.448 nan 8.250 nan 0.000 0.443 187 N N 0.786 119.638 118.700 0.252 0.000 2.104 187 N HA -0.176 4.844 4.740 0.465 0.000 0.190 187 N C 1.829 177.533 175.510 0.323 0.000 1.024 187 N CA 1.666 54.878 53.050 0.270 0.000 0.853 187 N CB -0.274 38.340 38.487 0.212 0.000 1.008 187 N HN 0.345 nan 8.380 nan 0.000 0.424 188 M N 0.034 119.858 119.600 0.374 0.000 2.213 188 M HA -0.085 4.674 4.480 0.465 0.000 0.263 188 M C 1.707 178.076 176.300 0.114 0.000 1.062 188 M CA 1.197 56.655 55.300 0.263 0.000 1.105 188 M CB -0.156 32.532 32.600 0.147 0.000 1.385 188 M HN 0.072 nan 8.290 nan 0.000 0.417 189 L N -0.330 120.927 121.223 0.056 0.000 2.307 189 L HA 0.003 4.622 4.340 0.465 0.000 0.211 189 L C 2.210 179.018 176.870 -0.104 0.000 1.099 189 L CA 0.389 55.189 54.840 -0.066 0.000 0.816 189 L CB -0.259 41.708 42.059 -0.153 0.000 0.952 189 L HN 0.373 nan 8.230 nan 0.000 0.455 190 I N -3.551 116.972 120.570 -0.079 0.000 3.462 190 I HA 0.160 4.609 4.170 0.465 0.000 0.290 190 I C 0.402 176.448 176.117 -0.118 0.000 1.236 190 I CA 0.276 61.463 61.300 -0.187 0.000 1.418 190 I CB 0.526 38.387 38.000 -0.232 0.000 1.102 190 I HN -0.077 nan 8.210 nan 0.000 0.441 191 L N 1.909 123.119 121.223 -0.023 0.000 2.401 191 L HA 0.458 5.077 4.340 0.465 0.000 0.266 191 L C -0.555 176.344 176.870 0.049 0.000 0.991 191 L CA -0.629 54.211 54.840 0.001 0.000 0.818 191 L CB 2.533 44.606 42.059 0.024 0.000 1.321 191 L HN 0.076 nan 8.230 nan 0.000 0.413 192 E N 2.512 122.731 120.200 0.031 0.000 2.344 192 E HA 0.194 4.823 4.350 0.465 0.000 0.270 192 E C -1.061 175.583 176.600 0.073 0.000 1.021 192 E CA -0.182 56.244 56.400 0.042 0.000 0.887 192 E CB 0.470 30.182 29.700 0.021 0.000 0.997 192 E HN 0.517 nan 8.360 nan 0.000 0.429 193 N N 0.890 119.640 118.700 0.083 0.000 2.336 193 N HA 0.212 5.231 4.740 0.465 0.000 0.290 193 N C -1.208 174.326 175.510 0.039 0.000 1.058 193 N CA -0.784 52.332 53.050 0.110 0.000 0.865 193 N CB 1.418 40.070 38.487 0.276 0.000 1.581 193 N HN 0.321 nan 8.380 nan 0.000 0.480 194 D N -0.399 120.022 120.400 0.034 0.000 2.500 194 D HA 0.047 4.966 4.640 0.465 0.000 0.218 194 D C -0.439 175.867 176.300 0.011 0.000 1.140 194 D CA -0.095 53.902 54.000 -0.004 0.000 0.830 194 D CB -0.394 40.404 40.800 -0.003 0.000 1.055 194 D HN 0.563 nan 8.370 nan 0.000 0.512 195 N N 1.115 119.855 118.700 0.067 0.000 2.416 195 N HA 0.032 5.051 4.740 0.465 0.000 0.215 195 N C -0.277 175.341 175.510 0.180 0.000 1.208 195 N CA -0.038 53.073 53.050 0.102 0.000 0.834 195 N CB 0.085 38.633 38.487 0.102 0.000 1.072 195 N HN 0.347 nan 8.380 nan 0.000 0.472 196 K N -0.302 120.147 120.400 0.082 0.000 2.270 196 K HA 0.349 4.949 4.320 0.465 0.000 0.255 196 K C -0.609 175.936 176.600 -0.093 0.000 0.936 196 K CA -0.734 55.552 56.287 -0.001 0.000 0.809 196 K CB 1.630 33.799 32.500 -0.551 0.000 1.131 196 K HN -0.004 nan 8.250 nan 0.000 0.427 197 E N 2.530 122.773 120.200 0.073 0.000 2.496 197 E HA 0.162 4.791 4.350 0.465 0.000 0.202 197 E C -0.967 175.726 176.600 0.156 0.000 1.021 197 E CA -0.357 56.095 56.400 0.087 0.000 1.015 197 E CB -0.141 29.638 29.700 0.132 0.000 1.102 197 E HN 0.537 nan 8.360 nan 0.000 0.452 198 F N -1.344 118.607 119.950 0.002 0.000 2.629 198 F HA 0.664 5.471 4.527 0.467 0.000 0.316 198 F C -0.172 175.622 175.800 -0.011 0.000 1.081 198 F CA -1.129 56.878 58.000 0.011 0.000 0.954 198 F CB 1.162 40.212 39.000 0.084 0.000 1.337 198 F HN -0.211 nan 8.300 nan 0.000 0.474 199 T N -2.212 112.356 114.554 0.023 0.000 2.905 199 T HA 0.372 5.001 4.350 0.465 0.000 0.283 199 T C 0.257 175.042 174.700 0.142 0.000 1.031 199 T CA -0.480 61.584 62.100 -0.060 0.000 1.002 199 T CB 1.548 70.418 68.868 0.003 0.000 1.200 199 T HN 0.648 nan 8.240 nan 0.000 0.560 200 E N 0.266 120.502 120.200 0.060 0.000 2.396 200 E HA -0.045 4.585 4.350 0.465 0.000 0.200 200 E C 1.025 177.643 176.600 0.030 0.000 1.023 200 E CA 0.793 57.206 56.400 0.021 0.000 0.857 200 E CB -0.426 29.200 29.700 -0.125 0.000 0.775 200 E HN 0.564 nan 8.360 nan 0.000 0.525 201 D N 0.707 121.157 120.400 0.083 0.000 2.224 201 D HA -0.084 4.835 4.640 0.465 0.000 0.205 201 D C 0.771 177.139 176.300 0.115 0.000 0.965 201 D CA 0.757 54.805 54.000 0.080 0.000 0.852 201 D CB -0.078 40.771 40.800 0.082 0.000 0.947 201 D HN 0.181 nan 8.370 nan 0.000 0.494 202 D N -0.020 120.493 120.400 0.188 0.000 2.355 202 D HA 0.013 4.933 4.640 0.465 0.000 0.218 202 D C 0.662 177.161 176.300 0.332 0.000 1.004 202 D CA 0.102 54.245 54.000 0.239 0.000 0.880 202 D CB 0.506 41.471 40.800 0.274 0.000 0.911 202 D HN 0.241 nan 8.370 nan 0.000 0.528 203 L N 1.810 123.181 121.223 0.246 0.000 2.380 203 L HA 0.192 4.812 4.340 0.465 0.000 0.273 203 L C 0.408 177.376 176.870 0.163 0.000 1.138 203 L CA -0.535 54.444 54.840 0.232 0.000 0.832 203 L CB 0.436 42.519 42.059 0.041 0.000 1.124 203 L HN -0.060 nan 8.230 nan 0.000 0.454 204 N N -0.778 118.014 118.700 0.155 0.000 2.321 204 N HA 0.288 5.307 4.740 0.465 0.000 0.290 204 N C 0.031 175.500 175.510 -0.069 0.000 1.212 204 N CA -0.572 52.461 53.050 -0.029 0.000 0.767 204 N CB 1.595 40.006 38.487 -0.126 0.000 1.494 204 N HN 0.413 nan 8.380 nan 0.000 0.479 205 S N -1.219 114.436 115.700 -0.075 0.000 2.548 205 S HA 0.188 4.938 4.470 0.465 0.000 0.215 205 S C 1.382 175.935 174.600 -0.077 0.000 0.976 205 S CA 0.151 58.314 58.200 -0.060 0.000 0.908 205 S CB -0.424 62.750 63.200 -0.043 0.000 0.781 205 S HN 0.734 nan 8.310 nan 0.000 0.519 206 A N 2.227 124.974 122.820 -0.122 0.000 2.072 206 A HA 0.193 4.793 4.320 0.465 0.000 0.216 206 A C 0.930 178.417 177.584 -0.161 0.000 1.156 206 A CA 0.279 52.238 52.037 -0.129 0.000 0.701 206 A CB -0.535 18.379 19.000 -0.142 0.000 0.816 206 A HN 0.562 nan 8.150 nan 0.000 0.458 207 N N -0.857 117.698 118.700 -0.242 0.000 2.740 207 N HA -0.130 4.889 4.740 0.465 0.000 0.248 207 N C -0.807 174.523 175.510 -0.300 0.000 1.062 207 N CA 0.989 53.893 53.050 -0.244 0.000 0.704 207 N CB -1.276 37.192 38.487 -0.031 0.000 0.968 207 N HN 0.238 nan 8.380 nan 0.000 0.547 208 V N 1.634 121.245 119.914 -0.505 0.000 2.407 208 V HA 0.492 4.892 4.120 0.465 0.000 0.291 208 V C -0.227 175.566 176.094 -0.502 0.000 1.018 208 V CA -0.496 61.609 62.300 -0.324 0.000 0.842 208 V CB 1.131 32.832 31.823 -0.202 0.000 0.996 208 V HN 0.145 nan 8.190 nan 0.000 0.426 209 Y N 1.554 121.803 120.300 -0.085 0.000 2.570 209 Y HA 0.563 5.392 4.550 0.464 0.000 0.345 209 Y C 0.780 176.608 175.900 -0.120 0.000 1.014 209 Y CA -0.858 57.175 58.100 -0.111 0.000 1.063 209 Y CB 2.196 40.563 38.460 -0.154 0.000 1.272 209 Y HN 0.649 nan 8.280 nan 0.000 0.477 210 S N 0.958 116.693 115.700 0.059 0.000 2.593 210 S HA 0.194 4.944 4.470 0.465 0.000 0.269 210 S C -2.130 172.442 174.600 -0.046 0.000 1.334 210 S CA -1.000 57.192 58.200 -0.013 0.000 1.015 210 S CB 1.205 64.386 63.200 -0.032 0.000 0.912 210 S HN 0.428 nan 8.310 nan 0.000 0.541 211 P HA -0.148 nan 4.420 nan 0.000 0.216 211 P C 1.390 178.652 177.300 -0.063 0.000 1.154 211 P CA 1.405 64.477 63.100 -0.046 0.000 0.865 211 P CB 0.000 31.668 31.700 -0.054 0.000 0.789 212 K N -0.115 120.240 120.400 -0.075 0.000 2.057 212 K HA -0.198 4.401 4.320 0.465 0.000 0.207 212 K C 2.305 178.800 176.600 -0.175 0.000 1.049 212 K CA 1.526 57.760 56.287 -0.088 0.000 0.931 212 K CB -0.943 31.514 32.500 -0.072 0.000 0.714 212 K HN -0.118 nan 8.250 nan 0.000 0.440 213 Q N 0.411 120.049 119.800 -0.270 0.000 2.050 213 Q HA -0.044 4.575 4.340 0.465 0.000 0.202 213 Q C 1.921 177.342 176.000 -0.965 0.000 0.980 213 Q CA 1.856 57.291 55.803 -0.612 0.000 0.840 213 Q CB -0.254 28.143 28.738 -0.568 0.000 0.898 213 Q HN 0.421 nan 8.270 nan 0.000 0.424 214 L N 0.121 120.993 121.223 -0.584 0.000 2.012 214 L HA -0.205 4.414 4.340 0.465 0.000 0.210 214 L C 2.507 179.353 176.870 -0.041 0.000 1.073 214 L CA 1.809 56.458 54.840 -0.318 0.000 0.748 214 L CB -0.692 41.283 42.059 -0.140 0.000 0.891 214 L HN 0.393 nan 8.230 nan 0.000 0.431 215 E N -0.165 120.045 120.200 0.017 0.000 2.114 215 E HA -0.265 4.364 4.350 0.465 0.000 0.199 215 E C 1.959 178.681 176.600 0.204 0.000 1.008 215 E CA 2.083 58.611 56.400 0.213 0.000 0.810 215 E CB 0.060 29.840 29.700 0.133 0.000 0.739 215 E HN 0.443 nan 8.360 nan 0.000 0.456 216 T N -0.257 114.289 114.554 -0.012 0.000 2.896 216 T HA -0.032 4.598 4.350 0.465 0.000 0.263 216 T C 1.401 176.201 174.700 0.166 0.000 1.050 216 T CA 0.786 62.913 62.100 0.045 0.000 1.140 216 T CB -0.261 68.555 68.868 -0.087 0.000 0.877 216 T HN 0.232 nan 8.240 nan 0.000 0.457 217 F N 0.785 120.694 119.950 -0.068 0.000 2.146 217 F HA 0.011 4.817 4.527 0.464 0.000 0.298 217 F C 2.200 178.065 175.800 0.108 0.000 1.096 217 F CA 0.478 58.441 58.000 -0.061 0.000 1.275 217 F CB -0.346 38.599 39.000 -0.092 0.000 1.008 217 F HN 0.101 nan 8.300 nan 0.000 0.480 218 I N 0.126 120.828 120.570 0.220 0.000 2.179 218 I HA -0.336 4.113 4.170 0.465 0.000 0.242 218 I C 2.423 178.363 176.117 -0.295 0.000 1.088 218 I CA 1.208 62.423 61.300 -0.142 0.000 1.357 218 I CB -0.621 37.111 38.000 -0.446 0.000 1.051 218 I HN 0.233 nan 8.210 nan 0.000 0.409 219 N N 1.041 119.676 118.700 -0.109 0.000 2.061 219 N HA -0.274 4.746 4.740 0.465 0.000 0.193 219 N C 2.113 177.687 175.510 0.107 0.000 1.030 219 N CA 1.798 54.873 53.050 0.040 0.000 0.856 219 N CB -0.130 38.523 38.487 0.278 0.000 1.023 219 N HN 0.262 nan 8.380 nan 0.000 0.424 220 F N 1.923 121.950 119.950 0.127 0.000 2.126 220 F HA -0.171 4.635 4.527 0.465 0.000 0.299 220 F C 2.540 178.390 175.800 0.083 0.000 1.096 220 F CA 1.194 59.302 58.000 0.180 0.000 1.255 220 F CB -0.792 38.472 39.000 0.440 0.000 0.997 220 F HN 0.121 nan 8.300 nan 0.000 0.479 221 C N 0.788 119.962 119.300 -0.209 0.000 2.446 221 C HA -0.116 4.623 4.460 0.465 0.000 0.277 221 C C 2.822 177.609 174.990 -0.339 0.000 1.275 221 C CA 0.972 59.761 59.018 -0.381 0.000 1.727 221 C CB -1.311 26.307 27.740 -0.204 0.000 2.010 221 C HN 0.553 nan 8.230 nan 0.000 0.486 222 I N 0.835 121.241 120.570 -0.273 0.000 2.118 222 I HA -0.271 4.178 4.170 0.465 0.000 0.241 222 I C 2.754 178.742 176.117 -0.216 0.000 1.070 222 I CA 2.099 63.257 61.300 -0.238 0.000 1.327 222 I CB -0.683 37.151 38.000 -0.276 0.000 1.034 222 I HN 0.326 nan 8.210 nan 0.000 0.405 223 S N 0.248 115.840 115.700 -0.181 0.000 2.370 223 S HA -0.218 4.531 4.470 0.465 0.000 0.226 223 S C 2.127 176.624 174.600 -0.172 0.000 1.033 223 S CA 1.585 59.703 58.200 -0.136 0.000 1.011 223 S CB -0.256 62.915 63.200 -0.048 0.000 0.852 223 S HN 0.480 nan 8.310 nan 0.000 0.457 224 A N 1.384 124.024 122.820 -0.299 0.000 1.841 224 A HA -0.017 4.582 4.320 0.465 0.000 0.214 224 A C 2.187 179.707 177.584 -0.108 0.000 1.195 224 A CA 1.449 53.335 52.037 -0.252 0.000 0.611 224 A CB -0.588 18.079 19.000 -0.556 0.000 0.835 224 A HN 0.592 nan 8.150 nan 0.000 0.443 225 K N -1.015 119.225 120.400 -0.266 0.000 2.025 225 K HA -0.066 4.533 4.320 0.465 0.000 0.207 225 K C 1.898 178.332 176.600 -0.277 0.000 1.049 225 K CA 1.457 57.460 56.287 -0.473 0.000 0.933 225 K CB -0.264 31.844 32.500 -0.654 0.000 0.714 225 K HN 0.339 nan 8.250 nan 0.000 0.438 226 M N 0.953 120.397 119.600 -0.260 0.000 2.476 226 M HA -0.054 4.705 4.480 0.465 0.000 0.262 226 M C 2.223 178.412 176.300 -0.185 0.000 1.079 226 M CA 1.144 56.272 55.300 -0.286 0.000 1.104 226 M CB -1.026 31.383 32.600 -0.318 0.000 1.409 226 M HN 0.108 nan 8.290 nan 0.000 0.467 227 S N -0.311 115.327 115.700 -0.104 0.000 2.419 227 S HA -0.064 4.685 4.470 0.465 0.000 0.235 227 S C 1.771 176.362 174.600 -0.016 0.000 1.019 227 S CA 1.281 59.450 58.200 -0.052 0.000 0.982 227 S CB -0.552 62.635 63.200 -0.021 0.000 0.789 227 S HN 0.296 nan 8.310 nan 0.000 0.490 228 V N 0.841 120.779 119.914 0.040 0.000 2.806 228 V HA 0.264 4.663 4.120 0.465 0.000 0.239 228 V C 2.245 178.367 176.094 0.046 0.000 1.113 228 V CA 0.620 62.981 62.300 0.102 0.000 1.137 228 V CB -0.437 31.564 31.823 0.297 0.000 0.865 228 V HN 0.407 nan 8.190 nan 0.000 0.482 229 L N -0.132 121.080 121.223 -0.019 0.000 2.418 229 L HA 0.008 4.627 4.340 0.465 0.000 0.218 229 L C 2.441 179.163 176.870 -0.247 0.000 1.125 229 L CA 0.591 55.386 54.840 -0.075 0.000 0.835 229 L CB -0.488 41.520 42.059 -0.085 0.000 0.953 229 L HN 0.278 nan 8.230 nan 0.000 0.454 230 S N 0.126 115.637 115.700 -0.314 0.000 2.400 230 S HA -0.183 4.566 4.470 0.465 0.000 0.232 230 S C 1.797 176.298 174.600 -0.165 0.000 1.025 230 S CA 1.480 59.490 58.200 -0.316 0.000 0.993 230 S CB 0.006 63.056 63.200 -0.251 0.000 0.808 230 S HN 0.517 nan 8.310 nan 0.000 0.478 231 E N -0.241 119.896 120.200 -0.105 0.000 2.244 231 E HA 0.041 4.670 4.350 0.465 0.000 0.196 231 E C 0.112 176.685 176.600 -0.045 0.000 0.939 231 E CA 0.173 56.535 56.400 -0.063 0.000 0.884 231 E CB 0.198 29.872 29.700 -0.043 0.000 0.850 231 E HN 0.145 nan 8.360 nan 0.000 0.481 232 D N 1.483 121.870 120.400 -0.021 0.000 2.639 232 D HA 0.045 4.964 4.640 0.465 0.000 0.233 232 D C 1.170 177.469 176.300 -0.001 0.000 1.161 232 D CA -0.186 53.818 54.000 0.007 0.000 1.003 232 D CB -0.096 40.736 40.800 0.053 0.000 1.034 232 D HN 0.217 nan 8.370 nan 0.000 0.514 233 I N -1.395 119.097 120.570 -0.131 0.000 2.614 233 I HA -0.138 4.311 4.170 0.465 0.000 0.258 233 I C 0.667 176.614 176.117 -0.285 0.000 1.189 233 I CA 0.934 62.148 61.300 -0.144 0.000 1.462 233 I CB -0.386 37.422 38.000 -0.319 0.000 1.092 233 I HN 0.114 nan 8.210 nan 0.000 0.442 234 Y N 1.644 121.884 120.300 -0.099 0.000 2.482 234 Y HA 0.201 5.029 4.550 0.464 0.000 0.270 234 Y C 0.522 176.450 175.900 0.047 0.000 1.152 234 Y CA -0.159 57.770 58.100 -0.285 0.000 1.292 234 Y CB 0.044 38.225 38.460 -0.465 0.000 1.070 234 Y HN 0.234 nan 8.280 nan 0.000 0.528 235 E N -0.005 120.314 120.200 0.197 0.000 2.513 235 E HA -0.273 4.356 4.350 0.465 0.000 0.257 235 E C 0.492 177.200 176.600 0.179 0.000 1.098 235 E CA 0.447 56.973 56.400 0.210 0.000 0.752 235 E CB -1.368 28.478 29.700 0.244 0.000 1.324 235 E HN 0.562 nan 8.360 nan 0.000 0.403 236 K N -0.291 120.202 120.400 0.155 0.000 2.353 236 K HA 0.139 4.738 4.320 0.465 0.000 0.195 236 K C 1.252 177.894 176.600 0.071 0.000 1.031 236 K CA 0.356 56.713 56.287 0.117 0.000 1.079 236 K CB 0.455 33.025 32.500 0.117 0.000 0.857 236 K HN 0.041 nan 8.250 nan 0.000 0.535 237 K N 0.132 120.572 120.400 0.067 0.000 4.563 237 K HA 0.229 4.828 4.320 0.465 0.000 0.275 237 K C 1.216 177.827 176.600 0.019 0.000 1.045 237 K CA -0.424 55.884 56.287 0.035 0.000 1.901 237 K CB 0.197 32.717 32.500 0.033 0.000 3.095 237 K HN -0.259 nan 8.250 nan 0.000 0.770 238 K N 0.860 121.266 120.400 0.011 0.000 2.152 238 K HA -0.092 4.508 4.320 0.465 0.000 0.206 238 K C 1.880 178.461 176.600 -0.031 0.000 1.048 238 K CA 1.446 57.721 56.287 -0.020 0.000 0.933 238 K CB -0.349 32.142 32.500 -0.016 0.000 0.721 238 K HN 0.522 nan 8.250 nan 0.000 0.447 239 G N 1.100 109.940 108.800 0.066 0.000 2.535 239 G HA2 -0.212 4.027 3.960 0.465 0.000 0.218 239 G HA3 -0.212 4.027 3.960 0.465 0.000 0.218 239 G C 1.304 176.278 174.900 0.123 0.000 1.122 239 G CA 0.250 45.462 45.100 0.186 0.000 0.769 239 G HN 0.167 nan 8.290 nan 0.000 0.549 240 L N -0.228 121.016 121.223 0.035 0.000 2.187 240 L HA -0.093 4.526 4.340 0.465 0.000 0.213 240 L C 2.617 179.449 176.870 -0.063 0.000 1.100 240 L CA 0.299 55.148 54.840 0.016 0.000 0.765 240 L CB -0.272 41.798 42.059 0.017 0.000 0.904 240 L HN 0.211 nan 8.230 nan 0.000 0.437 241 I N -0.226 120.214 120.570 -0.217 0.000 2.399 241 I HA -0.320 4.130 4.170 0.465 0.000 0.254 241 I C 1.785 177.658 176.117 -0.407 0.000 1.146 241 I CA 1.696 62.775 61.300 -0.369 0.000 1.412 241 I CB -0.281 37.393 38.000 -0.542 0.000 1.076 241 I HN 0.081 nan 8.210 nan 0.000 0.432 242 F N 0.061 120.010 119.950 -0.001 0.000 2.802 242 F HA 0.021 4.828 4.527 0.467 0.000 0.300 242 F C 2.024 177.699 175.800 -0.208 0.000 1.168 242 F CA 0.257 58.230 58.000 -0.045 0.000 1.433 242 F CB -0.286 38.690 39.000 -0.041 0.000 1.115 242 F HN 0.068 nan 8.300 nan 0.000 0.582 243 E N -0.671 119.476 120.200 -0.089 0.000 2.479 243 E HA -0.072 4.558 4.350 0.465 0.000 0.193 243 E C -0.153 176.527 176.600 0.133 0.000 1.049 243 E CA -0.167 56.116 56.400 -0.196 0.000 0.870 243 E CB -0.267 29.418 29.700 -0.026 0.000 0.944 243 E HN 0.318 nan 8.360 nan 0.000 0.492 244 Y N 1.973 122.298 120.300 0.041 0.000 2.916 244 Y HA 0.001 4.830 4.550 0.465 0.000 0.344 244 Y C 1.542 177.594 175.900 0.254 0.000 1.282 244 Y CA 1.537 59.708 58.100 0.117 0.000 1.604 244 Y CB -0.086 38.416 38.460 0.069 0.000 1.207 244 Y HN 0.329 nan 8.280 nan 0.000 0.561 245 G N 3.878 112.502 108.800 -0.292 0.000 2.205 245 G HA2 -0.382 3.857 3.960 0.465 0.000 0.261 245 G HA3 -0.382 3.857 3.960 0.465 0.000 0.261 245 G C 0.880 175.716 174.900 -0.107 0.000 0.980 245 G CA 0.683 45.612 45.100 -0.286 0.000 0.632 245 G HN 0.753 nan 8.290 nan 0.000 0.533 246 H N 0.441 119.477 119.070 -0.056 0.000 2.470 246 H HA 0.158 4.993 4.556 0.464 0.000 0.289 246 H C 2.761 178.128 175.328 0.065 0.000 1.033 246 H CA 1.916 57.976 56.048 0.020 0.000 1.331 246 H CB -0.126 29.683 29.762 0.079 0.000 1.414 246 H HN 0.442 nan 8.280 nan 0.000 0.545 247 T N 0.533 115.180 114.554 0.155 0.000 2.614 247 T HA -0.112 4.517 4.350 0.465 0.000 0.263 247 T C 2.135 176.909 174.700 0.122 0.000 1.055 247 T CA 1.580 63.762 62.100 0.137 0.000 1.162 247 T CB -0.266 68.669 68.868 0.112 0.000 0.863 247 T HN 0.231 nan 8.240 nan 0.000 0.414 248 I N 1.201 121.827 120.570 0.093 0.000 2.439 248 I HA 0.015 4.464 4.170 0.465 0.000 0.251 248 I C 2.922 179.060 176.117 0.035 0.000 1.139 248 I CA 0.911 62.274 61.300 0.105 0.000 1.438 248 I CB -0.804 37.310 38.000 0.191 0.000 1.085 248 I HN 0.320 nan 8.210 nan 0.000 0.427 249 G N 0.353 109.125 108.800 -0.047 0.000 2.446 249 G HA2 -0.353 3.886 3.960 0.465 0.000 0.217 249 G HA3 -0.353 3.886 3.960 0.465 0.000 0.217 249 G C 1.532 176.377 174.900 -0.092 0.000 1.168 249 G CA 1.250 46.256 45.100 -0.157 0.000 0.771 249 G HN 0.390 nan 8.290 nan 0.000 0.551 250 H N 1.157 120.181 119.070 -0.077 0.000 2.387 250 H HA 0.121 4.956 4.556 0.464 0.000 0.299 250 H C 2.646 177.965 175.328 -0.014 0.000 1.090 250 H CA 1.782 57.825 56.048 -0.009 0.000 1.332 250 H CB -0.274 29.534 29.762 0.076 0.000 1.386 250 H HN 0.296 nan 8.280 nan 0.000 0.516 251 A N 0.490 123.283 122.820 -0.046 0.000 1.902 251 A HA -0.085 4.514 4.320 0.465 0.000 0.217 251 A C 2.559 180.084 177.584 -0.099 0.000 1.181 251 A CA 1.542 53.553 52.037 -0.045 0.000 0.623 251 A CB -0.721 18.337 19.000 0.096 0.000 0.818 251 A HN 0.504 nan 8.150 nan 0.000 0.443 252 I N -0.757 119.773 120.570 -0.067 0.000 2.252 252 I HA -0.239 4.210 4.170 0.465 0.000 0.245 252 I C 2.572 178.601 176.117 -0.148 0.000 1.102 252 I CA 1.642 62.901 61.300 -0.068 0.000 1.385 252 I CB -0.384 37.578 38.000 -0.064 0.000 1.064 252 I HN 0.507 nan 8.210 nan 0.000 0.414 253 E N 1.405 121.492 120.200 -0.189 0.000 2.058 253 E HA -0.231 4.398 4.350 0.465 0.000 0.194 253 E C 2.400 178.827 176.600 -0.288 0.000 0.997 253 E CA 1.367 57.650 56.400 -0.195 0.000 0.801 253 E CB -0.025 29.593 29.700 -0.138 0.000 0.746 253 E HN 0.440 nan 8.360 nan 0.000 0.450 254 L N 0.277 121.211 121.223 -0.482 0.000 2.012 254 L HA -0.196 4.423 4.340 0.465 0.000 0.210 254 L C 2.712 179.102 176.870 -0.800 0.000 1.073 254 L CA 1.162 55.564 54.840 -0.731 0.000 0.748 254 L CB -0.559 40.858 42.059 -1.070 0.000 0.891 254 L HN 0.203 nan 8.230 nan 0.000 0.431 255 A N -0.498 121.970 122.820 -0.586 0.000 1.978 255 A HA -0.175 4.424 4.320 0.465 0.000 0.220 255 A C 2.083 179.597 177.584 -0.115 0.000 1.170 255 A CA 1.447 53.354 52.037 -0.218 0.000 0.636 255 A CB -0.286 18.741 19.000 0.046 0.000 0.810 255 A HN 0.372 nan 8.150 nan 0.000 0.448 256 E N -0.479 119.641 120.200 -0.133 0.000 2.481 256 E HA -0.022 4.607 4.350 0.465 0.000 0.195 256 E C -0.127 176.425 176.600 -0.079 0.000 1.047 256 E CA 0.306 56.660 56.400 -0.076 0.000 0.867 256 E CB -0.209 29.451 29.700 -0.066 0.000 0.858 256 E HN 0.733 nan 8.360 nan 0.000 0.513 257 Q N -0.830 118.894 119.800 -0.127 0.000 2.453 257 Q HA -0.278 4.341 4.340 0.465 0.000 0.294 257 Q C 0.726 176.692 176.000 -0.057 0.000 1.295 257 Q CA 0.335 56.080 55.803 -0.096 0.000 0.853 257 Q CB -1.971 26.736 28.738 -0.051 0.000 1.193 257 Q HN 0.499 nan 8.270 nan 0.000 0.461 258 G N -2.604 106.161 108.800 -0.058 0.000 2.195 258 G HA2 -0.325 3.915 3.960 0.465 0.000 0.246 258 G HA3 -0.325 3.915 3.960 0.465 0.000 0.246 258 G C 0.662 175.548 174.900 -0.023 0.000 0.984 258 G CA 0.252 45.334 45.100 -0.030 0.000 0.633 258 G HN 0.812 nan 8.290 nan 0.000 0.525 259 G N 0.488 109.271 108.800 -0.028 0.000 2.432 259 G HA2 0.285 4.524 3.960 0.465 0.000 0.219 259 G HA3 0.285 4.524 3.960 0.465 0.000 0.219 259 G C 0.989 175.876 174.900 -0.022 0.000 1.135 259 G CA 1.302 46.390 45.100 -0.021 0.000 0.767 259 G HN 1.542 nan 8.290 nan 0.000 0.550 260 I N -1.338 119.213 120.570 -0.032 0.000 2.693 260 I HA 0.615 5.064 4.170 0.465 0.000 0.303 260 I C 0.358 176.462 176.117 -0.023 0.000 1.025 260 I CA -1.031 60.250 61.300 -0.032 0.000 1.086 260 I CB 1.986 39.956 38.000 -0.051 0.000 1.268 260 I HN -0.004 nan 8.210 nan 0.000 0.440 261 T N -0.466 114.081 114.554 -0.012 0.000 2.813 261 T HA 0.083 4.712 4.350 0.465 0.000 0.297 261 T C 0.988 175.698 174.700 0.016 0.000 1.036 261 T CA 0.412 62.523 62.100 0.018 0.000 1.044 261 T CB 0.673 69.560 68.868 0.031 0.000 0.993 261 T HN 0.859 nan 8.240 nan 0.000 0.535 262 H N 1.433 120.484 119.070 -0.031 0.000 2.319 262 H HA -0.003 4.834 4.556 0.468 0.000 0.299 262 H C 2.318 177.604 175.328 -0.070 0.000 1.092 262 H CA 2.582 58.605 56.048 -0.042 0.000 1.302 262 H CB -0.870 28.887 29.762 -0.007 0.000 1.373 262 H HN 0.800 nan 8.280 nan 0.000 0.497 263 G N -0.276 108.492 108.800 -0.053 0.000 2.418 263 G HA2 -0.242 3.997 3.960 0.465 0.000 0.217 263 G HA3 -0.242 3.997 3.960 0.465 0.000 0.217 263 G C 1.615 176.428 174.900 -0.145 0.000 1.158 263 G CA 0.814 45.854 45.100 -0.100 0.000 0.771 263 G HN 0.518 nan 8.290 nan 0.000 0.545 264 E N 0.482 120.618 120.200 -0.107 0.000 2.051 264 E HA -0.035 4.594 4.350 0.465 0.000 0.192 264 E C 2.930 179.423 176.600 -0.178 0.000 0.991 264 E CA 0.896 57.227 56.400 -0.113 0.000 0.799 264 E CB -0.214 29.442 29.700 -0.073 0.000 0.748 264 E HN 0.388 nan 8.360 nan 0.000 0.449 265 A N 0.774 123.468 122.820 -0.209 0.000 1.940 265 A HA -0.201 4.399 4.320 0.465 0.000 0.219 265 A C 2.114 179.498 177.584 -0.333 0.000 1.176 265 A CA 1.256 53.143 52.037 -0.251 0.000 0.631 265 A CB -0.446 18.413 19.000 -0.235 0.000 0.814 265 A HN 0.135 nan 8.150 nan 0.000 0.446 266 I N -0.172 120.146 120.570 -0.421 0.000 2.315 266 I HA -0.163 4.286 4.170 0.465 0.000 0.248 266 I C 2.807 178.743 176.117 -0.301 0.000 1.117 266 I CA 1.088 62.117 61.300 -0.452 0.000 1.404 266 I CB -0.514 37.115 38.000 -0.619 0.000 1.071 266 I HN 0.316 nan 8.210 nan 0.000 0.419 267 A N -0.212 122.465 122.820 -0.239 0.000 1.877 267 A HA -0.151 4.448 4.320 0.465 0.000 0.216 267 A C 2.439 179.865 177.584 -0.263 0.000 1.186 267 A CA 2.034 53.959 52.037 -0.187 0.000 0.620 267 A CB -1.117 17.802 19.000 -0.134 0.000 0.822 267 A HN 0.219 nan 8.150 nan 0.000 0.443 268 V N 0.127 119.846 119.914 -0.324 0.000 2.287 268 V HA -0.203 4.196 4.120 0.465 0.000 0.248 268 V C 2.845 178.503 176.094 -0.727 0.000 1.053 268 V CA 2.005 63.996 62.300 -0.516 0.000 1.027 268 V CB -1.661 29.861 31.823 -0.500 0.000 0.646 268 V HN 0.611 nan 8.190 nan 0.000 0.447 269 G N -0.761 107.729 108.800 -0.517 0.000 2.450 269 G HA2 -0.277 3.962 3.960 0.465 0.000 0.220 269 G HA3 -0.277 3.962 3.960 0.465 0.000 0.220 269 G C 1.598 176.299 174.900 -0.331 0.000 1.130 269 G CA 1.189 46.063 45.100 -0.375 0.000 0.760 269 G HN 0.453 nan 8.290 nan 0.000 0.557 270 M N -0.027 119.358 119.600 -0.358 0.000 2.236 270 M HA 0.117 4.877 4.480 0.465 0.000 0.266 270 M C 2.421 178.592 176.300 -0.215 0.000 1.070 270 M CA 0.613 55.675 55.300 -0.397 0.000 1.137 270 M CB -0.185 32.281 32.600 -0.223 0.000 1.378 270 M HN 0.093 nan 8.290 nan 0.000 0.426 271 I N -0.140 120.290 120.570 -0.234 0.000 2.163 271 I HA -0.325 4.124 4.170 0.465 0.000 0.243 271 I C 2.279 178.399 176.117 0.005 0.000 1.085 271 I CA 2.022 63.181 61.300 -0.235 0.000 1.347 271 I CB -1.330 36.448 38.000 -0.371 0.000 1.044 271 I HN 0.372 nan 8.210 nan 0.000 0.408 272 Y N 0.928 121.144 120.300 -0.140 0.000 2.165 272 Y HA -0.267 4.562 4.550 0.466 0.000 0.286 272 Y C 2.736 178.585 175.900 -0.085 0.000 1.155 272 Y CA 0.690 58.740 58.100 -0.084 0.000 1.164 272 Y CB -0.317 38.105 38.460 -0.063 0.000 0.978 272 Y HN 0.184 nan 8.280 nan 0.000 0.513 273 A N 0.276 123.121 122.820 0.041 0.000 1.930 273 A HA -0.143 4.456 4.320 0.465 0.000 0.217 273 A C 2.387 179.990 177.584 0.033 0.000 1.175 273 A CA 1.532 53.575 52.037 0.011 0.000 0.627 273 A CB -0.974 17.947 19.000 -0.130 0.000 0.815 273 A HN 0.435 nan 8.150 nan 0.000 0.443 274 A N -0.065 122.712 122.820 -0.072 0.000 1.877 274 A HA -0.149 4.450 4.320 0.465 0.000 0.216 274 A C 2.114 179.658 177.584 -0.066 0.000 1.186 274 A CA 1.816 53.738 52.037 -0.192 0.000 0.620 274 A CB -0.435 18.154 19.000 -0.686 0.000 0.822 274 A HN 0.526 nan 8.150 nan 0.000 0.443 275 K N -0.461 119.929 120.400 -0.016 0.000 2.057 275 K HA -0.061 4.538 4.320 0.465 0.000 0.207 275 K C 1.808 178.419 176.600 0.019 0.000 1.049 275 K CA 1.557 57.862 56.287 0.030 0.000 0.931 275 K CB -0.380 32.156 32.500 0.059 0.000 0.714 275 K HN 0.525 nan 8.250 nan 0.000 0.440 276 I N 0.985 121.567 120.570 0.020 0.000 2.142 276 I HA -0.300 4.149 4.170 0.465 0.000 0.240 276 I C 2.484 178.617 176.117 0.027 0.000 1.078 276 I CA 1.262 62.573 61.300 0.019 0.000 1.343 276 I CB -0.387 37.630 38.000 0.027 0.000 1.046 276 I HN 0.164 nan 8.210 nan 0.000 0.405 277 A N 0.557 123.401 122.820 0.041 0.000 1.978 277 A HA -0.274 4.325 4.320 0.465 0.000 0.220 277 A C 2.173 179.779 177.584 0.037 0.000 1.170 277 A CA 2.158 54.224 52.037 0.047 0.000 0.636 277 A CB -0.965 18.076 19.000 0.068 0.000 0.810 277 A HN 0.597 nan 8.150 nan 0.000 0.448 278 N N -0.424 118.294 118.700 0.030 0.000 2.216 278 N HA -0.117 4.902 4.740 0.465 0.000 0.183 278 N C 1.773 177.299 175.510 0.026 0.000 1.017 278 N CA 0.916 53.984 53.050 0.031 0.000 0.861 278 N CB -0.120 38.387 38.487 0.033 0.000 0.986 278 N HN 0.494 nan 8.380 nan 0.000 0.428 279 R N -0.220 120.292 120.500 0.020 0.000 2.276 279 R HA 0.154 4.773 4.340 0.465 0.000 0.203 279 R C 1.478 177.786 176.300 0.014 0.000 1.017 279 R CA 0.586 56.694 56.100 0.013 0.000 1.010 279 R CB 0.118 30.420 30.300 0.004 0.000 0.900 279 R HN 0.315 nan 8.270 nan 0.000 0.469 280 M N -0.030 119.581 119.600 0.019 0.000 2.431 280 M HA 0.135 4.894 4.480 0.465 0.000 0.237 280 M C -0.263 176.053 176.300 0.028 0.000 1.130 280 M CA 0.036 55.349 55.300 0.021 0.000 1.002 280 M CB 0.447 33.060 32.600 0.022 0.000 1.524 280 M HN 0.027 nan 8.290 nan 0.000 0.482 281 N N -0.342 118.375 118.700 0.028 0.000 2.800 281 N HA -0.179 4.840 4.740 0.465 0.000 0.250 281 N C 0.327 175.858 175.510 0.036 0.000 1.078 281 N CA 0.677 53.745 53.050 0.030 0.000 0.804 281 N CB -1.517 36.987 38.487 0.028 0.000 1.135 281 N HN 0.378 nan 8.380 nan 0.000 0.565 282 L N -1.558 119.688 121.223 0.040 0.000 2.298 282 L HA 0.226 4.845 4.340 0.465 0.000 0.209 282 L C 1.121 178.018 176.870 0.046 0.000 1.084 282 L CA 0.634 55.500 54.840 0.044 0.000 0.816 282 L CB 0.073 42.162 42.059 0.049 0.000 0.967 282 L HN 0.277 nan 8.230 nan 0.000 0.460 283 M N 0.660 120.288 119.600 0.047 0.000 2.253 283 M HA 0.446 5.205 4.480 0.465 0.000 0.314 283 M C -2.579 173.756 176.300 0.058 0.000 1.019 283 M CA -1.914 53.419 55.300 0.056 0.000 0.932 283 M CB 2.401 35.035 32.600 0.056 0.000 1.606 283 M HN -0.311 nan 8.290 nan 0.000 0.430 284 P HA 0.079 nan 4.420 nan 0.000 0.269 284 P C -0.247 177.108 177.300 0.091 0.000 1.215 284 P CA 0.106 63.254 63.100 0.080 0.000 0.780 284 P CB 0.588 32.347 31.700 0.097 0.000 0.898 285 E N 1.130 121.383 120.200 0.087 0.000 2.118 285 E HA -0.301 4.328 4.350 0.465 0.000 0.195 285 E C 1.758 178.424 176.600 0.109 0.000 0.992 285 E CA 1.354 57.806 56.400 0.086 0.000 0.804 285 E CB -0.520 29.222 29.700 0.071 0.000 0.741 285 E HN 0.544 nan 8.360 nan 0.000 0.458 286 H N 0.347 119.442 119.070 0.042 0.000 2.387 286 H HA -0.139 4.696 4.556 0.466 0.000 0.299 286 H C 1.239 176.610 175.328 0.073 0.000 1.099 286 H CA 1.851 57.919 56.048 0.033 0.000 1.315 286 H CB 0.095 29.857 29.762 0.001 0.000 1.380 286 H HN 0.308 nan 8.280 nan 0.000 0.513 287 D N 0.345 120.735 120.400 -0.016 0.000 2.144 287 D HA -0.107 4.812 4.640 0.465 0.000 0.200 287 D C 2.393 178.794 176.300 0.169 0.000 0.978 287 D CA 1.100 55.115 54.000 0.025 0.000 0.833 287 D CB 0.219 41.095 40.800 0.127 0.000 0.961 287 D HN 0.277 nan 8.370 nan 0.000 0.470 288 V N 1.320 121.299 119.914 0.108 0.000 2.343 288 V HA -0.219 4.180 4.120 0.465 0.000 0.247 288 V C 2.548 178.801 176.094 0.264 0.000 1.051 288 V CA 1.549 63.914 62.300 0.107 0.000 1.036 288 V CB -0.555 31.327 31.823 0.099 0.000 0.654 288 V HN 0.112 nan 8.190 nan 0.000 0.451 289 S N 0.273 116.078 115.700 0.175 0.000 2.402 289 S HA -0.107 4.643 4.470 0.465 0.000 0.229 289 S C 2.202 176.924 174.600 0.204 0.000 1.021 289 S CA 1.213 59.530 58.200 0.195 0.000 0.974 289 S CB -0.457 62.774 63.200 0.052 0.000 0.800 289 S HN 0.654 nan 8.310 nan 0.000 0.484 290 A N 1.544 124.400 122.820 0.060 0.000 1.972 290 A HA -0.171 4.428 4.320 0.465 0.000 0.219 290 A C 1.787 179.541 177.584 0.285 0.000 1.169 290 A CA 1.259 53.363 52.037 0.111 0.000 0.635 290 A CB -0.787 18.168 19.000 -0.074 0.000 0.810 290 A HN 0.612 nan 8.150 nan 0.000 0.446 291 H N -2.447 116.718 119.070 0.157 0.000 2.326 291 H HA -0.155 4.680 4.556 0.465 0.000 0.301 291 H C 1.992 177.372 175.328 0.086 0.000 1.081 291 H CA 2.041 58.148 56.048 0.098 0.000 1.334 291 H CB -0.236 29.529 29.762 0.006 0.000 1.385 291 H HN 0.672 nan 8.280 nan 0.000 0.504 292 Y N -0.530 119.925 120.300 0.260 0.000 2.181 292 Y HA -0.260 4.569 4.550 0.466 0.000 0.288 292 Y C 2.610 178.631 175.900 0.202 0.000 1.146 292 Y CA 1.106 59.316 58.100 0.184 0.000 1.164 292 Y CB -0.443 38.108 38.460 0.152 0.000 0.982 292 Y HN 0.276 nan 8.280 nan 0.000 0.515 293 W N -0.103 121.313 121.300 0.193 0.000 2.358 293 W HA -0.199 4.741 4.660 0.466 0.000 0.303 293 W C 1.786 178.349 176.519 0.075 0.000 1.208 293 W CA 1.301 58.713 57.345 0.111 0.000 1.274 293 W CB -0.424 29.081 29.460 0.076 0.000 1.138 293 W HN 0.013 nan 8.180 nan 0.000 0.515 294 L N 0.166 121.427 121.223 0.063 0.000 2.095 294 L HA 0.010 4.629 4.340 0.465 0.000 0.204 294 L C 2.357 179.160 176.870 -0.112 0.000 1.080 294 L CA 1.626 56.364 54.840 -0.169 0.000 0.759 294 L CB -1.276 40.775 42.059 -0.015 0.000 0.914 294 L HN 0.011 nan 8.230 nan 0.000 0.439 295 L N -0.461 120.752 121.223 -0.018 0.000 2.131 295 L HA -0.206 4.413 4.340 0.465 0.000 0.210 295 L C 2.102 178.960 176.870 -0.019 0.000 1.092 295 L CA 0.814 55.642 54.840 -0.020 0.000 0.759 295 L CB -0.538 41.510 42.059 -0.018 0.000 0.903 295 L HN 0.357 nan 8.230 nan 0.000 0.435 296 N N 0.054 118.753 118.700 -0.000 0.000 2.270 296 N HA -0.127 4.892 4.740 0.465 0.000 0.181 296 N C 1.676 177.148 175.510 -0.063 0.000 1.016 296 N CA 0.898 53.948 53.050 -0.000 0.000 0.870 296 N CB -0.035 38.483 38.487 0.051 0.000 0.979 296 N HN 0.341 nan 8.380 nan 0.000 0.431 297 K N 0.894 121.205 120.400 -0.149 0.000 2.152 297 K HA -0.067 4.532 4.320 0.465 0.000 0.206 297 K C 1.689 178.235 176.600 -0.091 0.000 1.048 297 K CA 0.901 57.083 56.287 -0.176 0.000 0.933 297 K CB -0.091 32.213 32.500 -0.326 0.000 0.721 297 K HN 0.382 nan 8.250 nan 0.000 0.447 298 I N -3.657 116.873 120.570 -0.067 0.000 3.928 298 I HA 0.309 4.759 4.170 0.465 0.000 0.335 298 I C 0.683 176.789 176.117 -0.020 0.000 1.325 298 I CA 0.049 61.334 61.300 -0.025 0.000 1.107 298 I CB 0.368 38.358 38.000 -0.018 0.000 1.014 298 I HN 0.088 nan 8.210 nan 0.000 0.400 299 G N 1.617 110.402 108.800 -0.026 0.000 2.203 299 G HA2 -0.359 3.880 3.960 0.465 0.000 0.263 299 G HA3 -0.359 3.880 3.960 0.465 0.000 0.263 299 G C 1.075 175.970 174.900 -0.009 0.000 1.012 299 G CA 0.540 45.631 45.100 -0.016 0.000 0.749 299 G HN 0.753 nan 8.290 nan 0.000 0.512 300 A N -0.700 122.113 122.820 -0.012 0.000 1.902 300 A HA 0.215 4.815 4.320 0.465 0.000 0.217 300 A C 2.326 179.899 177.584 -0.019 0.000 1.181 300 A CA 1.795 53.821 52.037 -0.018 0.000 0.623 300 A CB -0.190 18.792 19.000 -0.030 0.000 0.818 300 A HN 0.895 nan 8.150 nan 0.000 0.443 301 L N -1.745 119.477 121.223 -0.002 0.000 2.554 301 L HA 0.023 4.643 4.340 0.465 0.000 0.225 301 L C 2.437 179.321 176.870 0.022 0.000 1.104 301 L CA 0.213 55.059 54.840 0.009 0.000 0.866 301 L CB -0.263 41.825 42.059 0.049 0.000 1.047 301 L HN 0.290 nan 8.230 nan 0.000 0.468 302 Q N 0.232 120.043 119.800 0.018 0.000 2.020 302 Q HA -0.156 4.464 4.340 0.465 0.000 0.202 302 Q C 1.581 177.587 176.000 0.010 0.000 0.982 302 Q CA 1.635 57.448 55.803 0.017 0.000 0.838 302 Q CB -0.022 28.723 28.738 0.011 0.000 0.899 302 Q HN 0.414 nan 8.270 nan 0.000 0.423 303 D N -0.556 119.845 120.400 0.002 0.000 1.851 303 D HA -0.023 4.896 4.640 0.465 0.000 0.309 303 D C -0.057 176.243 176.300 -0.001 0.000 1.070 303 D CA 0.295 54.295 54.000 -0.001 0.000 0.876 303 D CB 0.275 41.072 40.800 -0.005 0.000 1.147 303 D HN 0.122 nan 8.370 nan 0.000 0.392 304 I N 0.023 120.589 120.570 -0.007 0.000 6.786 304 I HA -0.160 4.289 4.170 0.465 0.000 0.126 304 I C -2.322 173.792 176.117 -0.006 0.000 1.830 304 I CA -0.330 60.962 61.300 -0.013 0.000 2.037 304 I CB -0.391 37.597 38.000 -0.020 0.000 3.544 304 I HN 0.236 nan 8.210 nan 0.000 0.169 305 P HA 0.236 nan 4.420 nan 0.000 0.252 305 P C -0.377 176.921 177.300 -0.003 0.000 1.727 305 P CA 0.018 63.117 63.100 -0.002 0.000 1.134 305 P CB 0.104 31.802 31.700 -0.003 0.000 1.876 306 L N 3.292 124.517 121.223 0.003 0.000 2.295 306 L HA 0.205 4.825 4.340 0.465 0.000 0.288 306 L C 1.379 178.260 176.870 0.017 0.000 1.079 306 L CA 0.071 54.916 54.840 0.008 0.000 0.830 306 L CB 0.522 42.592 42.059 0.018 0.000 1.200 306 L HN 0.173 nan 8.230 nan 0.000 0.438 307 K N 0.544 120.953 120.400 0.015 0.000 2.402 307 K HA 0.092 4.691 4.320 0.465 0.000 0.203 307 K C 0.610 177.227 176.600 0.028 0.000 1.077 307 K CA -0.115 56.184 56.287 0.019 0.000 1.051 307 K CB 0.841 33.349 32.500 0.013 0.000 0.907 307 K HN 0.627 nan 8.250 nan 0.000 0.554 308 S N 1.593 117.314 115.700 0.035 0.000 2.610 308 S HA 0.150 4.899 4.470 0.465 0.000 0.273 308 S C -0.205 174.433 174.600 0.062 0.000 1.274 308 S CA -1.049 57.183 58.200 0.053 0.000 1.023 308 S CB 0.931 64.170 63.200 0.064 0.000 0.962 308 S HN 0.168 nan 8.310 nan 0.000 0.523 309 D N 0.861 121.302 120.400 0.069 0.000 2.313 309 D HA 0.217 5.136 4.640 0.465 0.000 0.247 309 D C -2.045 174.305 176.300 0.084 0.000 1.094 309 D CA -1.749 52.290 54.000 0.065 0.000 0.925 309 D CB 0.276 41.111 40.800 0.058 0.000 1.188 309 D HN 0.172 nan 8.370 nan 0.000 0.430 310 P HA -0.186 nan 4.420 nan 0.000 0.216 310 P C 0.821 178.182 177.300 0.102 0.000 1.154 310 P CA 1.321 64.463 63.100 0.071 0.000 0.865 310 P CB 0.197 31.909 31.700 0.020 0.000 0.789 311 D N -1.284 119.166 120.400 0.084 0.000 2.144 311 D HA -0.071 4.848 4.640 0.465 0.000 0.200 311 D C 2.025 178.422 176.300 0.162 0.000 0.978 311 D CA 1.084 55.141 54.000 0.095 0.000 0.833 311 D CB -0.534 40.300 40.800 0.058 0.000 0.961 311 D HN 0.126 nan 8.370 nan 0.000 0.470 312 S N 0.687 116.495 115.700 0.180 0.000 2.368 312 S HA -0.095 4.654 4.470 0.465 0.000 0.225 312 S C 2.228 177.010 174.600 0.304 0.000 1.030 312 S CA 0.514 58.850 58.200 0.227 0.000 0.999 312 S CB -0.137 63.189 63.200 0.209 0.000 0.844 312 S HN 0.237 nan 8.310 nan 0.000 0.459 313 I N 0.296 121.019 120.570 0.254 0.000 2.208 313 I HA -0.189 4.260 4.170 0.465 0.000 0.245 313 I C 2.071 178.348 176.117 0.267 0.000 1.097 313 I CA 1.229 62.682 61.300 0.255 0.000 1.363 313 I CB -0.364 37.754 38.000 0.197 0.000 1.051 313 I HN 0.181 nan 8.210 nan 0.000 0.413 314 F N 0.978 120.980 119.950 0.086 0.000 2.134 314 F HA -0.240 4.567 4.527 0.466 0.000 0.299 314 F C 2.709 178.539 175.800 0.050 0.000 1.097 314 F CA 1.723 59.745 58.000 0.037 0.000 1.264 314 F CB -0.460 38.519 39.000 -0.035 0.000 1.001 314 F HN 0.104 nan 8.300 nan 0.000 0.479 315 H N -1.212 117.888 119.070 0.050 0.000 2.319 315 H HA -0.224 4.611 4.556 0.466 0.000 0.297 315 H C 2.260 177.483 175.328 -0.174 0.000 1.097 315 H CA 2.411 58.377 56.048 -0.137 0.000 1.285 315 H CB -0.970 28.621 29.762 -0.285 0.000 1.368 315 H HN 0.344 nan 8.280 nan 0.000 0.495 316 Y N -0.459 119.895 120.300 0.089 0.000 2.352 316 Y HA -0.150 4.679 4.550 0.466 0.000 0.292 316 Y C 2.508 178.422 175.900 0.023 0.000 1.136 316 Y CA 0.319 58.441 58.100 0.038 0.000 1.227 316 Y CB -0.001 38.454 38.460 -0.008 0.000 0.991 316 Y HN 0.090 nan 8.280 nan 0.000 0.545 317 L N 0.468 121.739 121.223 0.080 0.000 2.131 317 L HA -0.090 4.530 4.340 0.465 0.000 0.206 317 L C 1.918 178.719 176.870 -0.116 0.000 1.087 317 L CA 1.609 56.432 54.840 -0.027 0.000 0.767 317 L CB -0.594 41.395 42.059 -0.117 0.000 0.917 317 L HN 0.334 nan 8.230 nan 0.000 0.441 318 I N -4.986 115.452 120.570 -0.221 0.000 3.419 318 I HA -0.004 4.446 4.170 0.465 0.000 0.286 318 I C 1.386 177.434 176.117 -0.114 0.000 1.268 318 I CA 0.661 61.835 61.300 -0.210 0.000 1.414 318 I CB -0.593 37.214 38.000 -0.323 0.000 1.074 318 I HN 0.176 nan 8.210 nan 0.000 0.457 319 H N 0.854 119.885 119.070 -0.064 0.000 2.505 319 H HA 0.270 5.105 4.556 0.465 0.000 0.289 319 H C -0.454 174.887 175.328 0.021 0.000 1.052 319 H CA -0.269 55.765 56.048 -0.023 0.000 1.156 319 H CB 0.409 30.147 29.762 -0.040 0.000 1.507 319 H HN 0.339 nan 8.280 nan 0.000 0.548 320 D N 0.987 121.454 120.400 0.110 0.000 2.177 320 D HA 0.033 4.952 4.640 0.465 0.000 0.247 320 D C 0.617 176.963 176.300 0.077 0.000 1.063 320 D CA -0.423 53.659 54.000 0.137 0.000 0.867 320 D CB 0.867 41.783 40.800 0.192 0.000 1.168 320 D HN 0.279 nan 8.370 nan 0.000 0.445 321 N N 1.609 120.354 118.700 0.076 0.000 2.159 321 N HA 0.007 5.026 4.740 0.465 0.000 0.217 321 N C 0.797 176.324 175.510 0.027 0.000 1.223 321 N CA -0.224 52.847 53.050 0.035 0.000 0.896 321 N CB 0.000 38.499 38.487 0.020 0.000 1.064 321 N HN 0.365 nan 8.380 nan 0.000 0.518 322 K N 0.354 120.771 120.400 0.028 0.000 2.432 322 K HA 0.046 4.645 4.320 0.465 0.000 0.196 322 K C 0.548 177.136 176.600 -0.020 0.000 1.038 322 K CA 0.244 56.518 56.287 -0.022 0.000 0.986 322 K CB 0.552 32.995 32.500 -0.095 0.000 0.782 322 K HN 0.081 nan 8.250 nan 0.000 0.485 323 R N 0.380 120.890 120.500 0.016 0.000 2.621 323 R HA 0.343 4.963 4.340 0.465 0.000 0.292 323 R C -0.669 175.674 176.300 0.072 0.000 0.969 323 R CA -0.695 55.435 56.100 0.051 0.000 0.887 323 R CB 1.800 32.138 30.300 0.064 0.000 1.180 323 R HN 0.248 nan 8.270 nan 0.000 0.450 324 G N 1.563 110.427 108.800 0.106 0.000 2.527 324 G HA2 0.152 4.392 3.960 0.465 0.000 0.248 324 G HA3 0.152 4.392 3.960 0.465 0.000 0.248 324 G C -0.756 174.289 174.900 0.243 0.000 1.231 324 G CA 0.016 45.197 45.100 0.135 0.000 0.838 324 G HN 0.855 nan 8.290 nan 0.000 0.570 325 Y N -0.438 119.876 120.300 0.023 0.000 3.234 325 Y HA -0.202 4.627 4.550 0.465 0.000 0.207 325 Y C 1.721 177.635 175.900 0.023 0.000 1.316 325 Y CA 0.334 58.448 58.100 0.023 0.000 1.309 325 Y CB -1.999 36.480 38.460 0.031 0.000 1.408 325 Y HN 0.498 nan 8.280 nan 0.000 0.544 326 I N 0.262 120.896 120.570 0.106 0.000 2.206 326 I HA -0.173 4.276 4.170 0.465 0.000 0.239 326 I C 1.231 177.381 176.117 0.056 0.000 1.078 326 I CA 1.311 62.659 61.300 0.080 0.000 1.367 326 I CB -0.124 37.910 38.000 0.056 0.000 1.078 326 I HN 0.150 nan 8.210 nan 0.000 0.413 327 K N 2.077 122.486 120.400 0.014 0.000 2.267 327 K HA 0.283 4.882 4.320 0.465 0.000 0.282 327 K C 0.229 176.838 176.600 0.015 0.000 1.078 327 K CA -0.177 56.112 56.287 0.002 0.000 0.903 327 K CB 1.607 34.084 32.500 -0.039 0.000 1.111 327 K HN 0.228 nan 8.250 nan 0.000 0.475 328 L N 1.287 122.538 121.223 0.046 0.000 2.071 328 L HA -0.079 4.540 4.340 0.465 0.000 0.201 328 L C 0.579 177.475 176.870 0.043 0.000 1.076 328 L CA 1.300 56.183 54.840 0.073 0.000 0.755 328 L CB -0.340 41.767 42.059 0.081 0.000 0.915 328 L HN 0.865 nan 8.230 nan 0.000 0.445 329 D N -2.715 117.704 120.400 0.033 0.000 2.958 329 D HA 0.095 5.015 4.640 0.465 0.000 0.306 329 D C 0.475 176.788 176.300 0.022 0.000 1.226 329 D CA -0.550 53.465 54.000 0.024 0.000 1.032 329 D CB 0.300 41.118 40.800 0.031 0.000 1.400 329 D HN -0.153 nan 8.370 nan 0.000 0.587 330 E N -0.598 119.616 120.200 0.022 0.000 2.204 330 E HA 0.009 4.639 4.350 0.465 0.000 0.194 330 E C 0.426 177.052 176.600 0.043 0.000 0.989 330 E CA 1.213 57.630 56.400 0.027 0.000 0.824 330 E CB -0.087 29.627 29.700 0.022 0.000 0.756 330 E HN 0.348 nan 8.360 nan 0.000 0.477 331 D N -0.553 119.871 120.400 0.039 0.000 2.407 331 D HA 0.136 5.055 4.640 0.465 0.000 0.208 331 D C -0.230 176.099 176.300 0.048 0.000 1.083 331 D CA 0.157 54.181 54.000 0.042 0.000 0.844 331 D CB 0.306 41.122 40.800 0.026 0.000 0.967 331 D HN 0.045 nan 8.370 nan 0.000 0.506 332 N N 0.542 119.270 118.700 0.046 0.000 2.260 332 N HA 0.323 5.343 4.740 0.465 0.000 0.293 332 N C -1.348 174.187 175.510 0.042 0.000 1.058 332 N CA -0.507 52.564 53.050 0.035 0.000 0.824 332 N CB 2.744 41.237 38.487 0.010 0.000 1.551 332 N HN -0.138 nan 8.380 nan 0.000 0.475 333 L N 0.738 121.988 121.223 0.046 0.000 2.334 333 L HA 0.544 5.164 4.340 0.465 0.000 0.276 333 L C 0.893 177.783 176.870 0.032 0.000 1.014 333 L CA -0.527 54.342 54.840 0.048 0.000 0.815 333 L CB 1.610 43.708 42.059 0.065 0.000 1.268 333 L HN 0.593 nan 8.230 nan 0.000 0.428 334 G N 3.098 111.926 108.800 0.046 0.000 2.353 334 G HA2 0.587 4.827 3.960 0.465 0.000 0.284 334 G HA3 0.587 4.827 3.960 0.465 0.000 0.284 334 G C -0.593 174.336 174.900 0.050 0.000 1.172 334 G CA -0.360 44.759 45.100 0.032 0.000 0.854 334 G HN 0.449 nan 8.290 nan 0.000 0.485 335 M N 1.246 120.870 119.600 0.040 0.000 2.572 335 M HA 0.363 5.122 4.480 0.465 0.000 0.299 335 M C -0.923 175.429 176.300 0.087 0.000 1.205 335 M CA -0.803 54.541 55.300 0.073 0.000 0.876 335 M CB 2.747 35.392 32.600 0.075 0.000 1.728 335 M HN 0.242 nan 8.290 nan 0.000 0.458 336 I N 3.284 123.933 120.570 0.133 0.000 2.347 336 I HA 0.232 4.682 4.170 0.465 0.000 0.294 336 I C -0.572 175.711 176.117 0.276 0.000 1.090 336 I CA 0.467 61.870 61.300 0.172 0.000 1.314 336 I CB -0.196 37.922 38.000 0.196 0.000 1.423 336 I HN 0.395 nan 8.210 nan 0.000 0.503 337 L N 6.518 127.848 121.223 0.179 0.000 2.303 337 L HA 0.662 5.282 4.340 0.465 0.000 0.266 337 L C -0.524 176.392 176.870 0.077 0.000 1.011 337 L CA -0.972 53.988 54.840 0.201 0.000 0.818 337 L CB 1.719 43.852 42.059 0.123 0.000 1.326 337 L HN 0.344 nan 8.230 nan 0.000 0.435 338 L N 0.002 121.260 121.223 0.058 0.000 2.346 338 L HA 0.363 4.982 4.340 0.465 0.000 0.274 338 L C 0.921 177.809 176.870 0.030 0.000 1.007 338 L CA -0.420 54.404 54.840 -0.026 0.000 0.818 338 L CB 2.042 44.038 42.059 -0.104 0.000 1.284 338 L HN 0.764 nan 8.230 nan 0.000 0.424 339 S N 0.005 115.717 115.700 0.020 0.000 2.527 339 S HA 0.299 5.049 4.470 0.465 0.000 0.222 339 S C 0.600 175.229 174.600 0.047 0.000 0.985 339 S CA 0.285 58.507 58.200 0.036 0.000 0.921 339 S CB 0.089 63.307 63.200 0.030 0.000 0.772 339 S HN 0.935 nan 8.310 nan 0.000 0.529 340 G N -0.139 108.688 108.800 0.046 0.000 2.368 340 G HA2 0.408 4.648 3.960 0.465 0.000 0.293 340 G HA3 0.408 4.648 3.960 0.465 0.000 0.293 340 G C -1.323 173.609 174.900 0.054 0.000 1.467 340 G CA -0.631 44.511 45.100 0.070 0.000 0.804 340 G HN 0.216 nan 8.290 nan 0.000 0.535 341 V N 1.263 121.218 119.914 0.069 0.000 2.557 341 V HA 0.362 4.761 4.120 0.465 0.000 0.301 341 V C 1.828 177.923 176.094 0.003 0.000 1.026 341 V CA 2.381 64.694 62.300 0.022 0.000 1.137 341 V CB 0.552 32.388 31.823 0.022 0.000 0.917 341 V HN 2.534 nan 8.190 nan 0.000 0.484 342 G N 4.618 113.400 108.800 -0.031 0.000 2.205 342 G HA2 -0.268 3.972 3.960 0.465 0.000 0.261 342 G HA3 -0.268 3.972 3.960 0.465 0.000 0.261 342 G C 0.211 175.087 174.900 -0.041 0.000 0.980 342 G CA 0.348 45.432 45.100 -0.026 0.000 0.632 342 G HN 0.663 nan 8.290 nan 0.000 0.533 343 K N 1.367 121.738 120.400 -0.048 0.000 2.592 343 K HA 0.413 5.012 4.320 0.465 0.000 0.212 343 K C -2.789 173.774 176.600 -0.063 0.000 1.013 343 K CA -1.931 54.332 56.287 -0.041 0.000 1.034 343 K CB 2.169 34.663 32.500 -0.010 0.000 1.292 343 K HN 0.075 nan 8.250 nan 0.000 0.521 344 P HA -0.102 nan 4.420 nan 0.000 0.265 344 P C -0.804 176.473 177.300 -0.038 0.000 1.187 344 P CA 0.020 63.062 63.100 -0.096 0.000 0.766 344 P CB 0.705 32.341 31.700 -0.107 0.000 0.820 345 A N 4.723 127.535 122.820 -0.013 0.000 2.276 345 A HA 0.514 5.113 4.320 0.465 0.000 0.300 345 A C 0.062 177.674 177.584 0.046 0.000 1.235 345 A CA -0.384 51.669 52.037 0.026 0.000 0.867 345 A CB -0.234 18.795 19.000 0.047 0.000 1.137 345 A HN 0.370 nan 8.150 nan 0.000 0.527 346 M N 1.841 121.470 119.600 0.048 0.000 2.288 346 M HA 0.331 5.090 4.480 0.465 0.000 0.334 346 M C -0.875 175.505 176.300 0.134 0.000 1.150 346 M CA -0.172 55.165 55.300 0.062 0.000 1.118 346 M CB 0.713 33.325 32.600 0.020 0.000 1.501 346 M HN 0.690 nan 8.290 nan 0.000 0.462 347 Y N 1.822 122.118 120.300 -0.008 0.000 2.361 347 Y HA 0.213 5.042 4.550 0.465 0.000 0.328 347 Y C 0.469 176.362 175.900 -0.012 0.000 1.044 347 Y CA -0.409 57.688 58.100 -0.004 0.000 1.085 347 Y CB 1.061 39.523 38.460 0.004 0.000 1.194 347 Y HN 0.916 nan 8.280 nan 0.000 0.438 348 N N 5.206 123.687 118.700 -0.365 0.000 2.727 348 N HA -0.292 4.727 4.740 0.465 0.000 0.249 348 N C -0.249 175.214 175.510 -0.078 0.000 1.048 348 N CA 1.549 54.465 53.050 -0.223 0.000 0.714 348 N CB -0.302 38.072 38.487 -0.188 0.000 0.959 348 N HN 1.081 nan 8.380 nan 0.000 0.544 349 Q N -2.596 117.169 119.800 -0.058 0.000 2.452 349 Q HA -0.234 4.385 4.340 0.465 0.000 0.248 349 Q C 0.023 176.015 176.000 -0.013 0.000 0.874 349 Q CA 1.715 57.499 55.803 -0.031 0.000 1.208 349 Q CB -1.673 27.044 28.738 -0.035 0.000 1.569 349 Q HN 0.780 nan 8.270 nan 0.000 0.579 350 T N -3.645 110.915 114.554 0.011 0.000 2.887 350 T HA 0.671 5.300 4.350 0.465 0.000 0.292 350 T C 0.398 175.122 174.700 0.039 0.000 1.087 350 T CA -0.962 61.146 62.100 0.013 0.000 1.009 350 T CB 1.376 70.240 68.868 -0.007 0.000 1.203 350 T HN 0.133 nan 8.240 nan 0.000 0.518 351 L N 0.604 121.839 121.223 0.020 0.000 2.611 351 L HA 0.385 5.004 4.340 0.465 0.000 0.229 351 L C 0.117 177.012 176.870 0.041 0.000 1.137 351 L CA 0.014 54.869 54.840 0.025 0.000 0.901 351 L CB -0.122 41.934 42.059 -0.005 0.000 1.098 351 L HN 0.420 nan 8.230 nan 0.000 0.456 352 L N 0.452 121.701 121.223 0.044 0.000 2.259 352 L HA 0.250 4.870 4.340 0.465 0.000 0.288 352 L C -0.008 176.865 176.870 0.004 0.000 1.051 352 L CA -0.161 54.697 54.840 0.031 0.000 0.824 352 L CB 1.015 43.083 42.059 0.014 0.000 1.206 352 L HN -0.021 nan 8.230 nan 0.000 0.429 353 T N 4.366 118.896 114.554 -0.040 0.000 2.817 353 T HA 0.285 4.914 4.350 0.465 0.000 0.293 353 T C -2.387 172.162 174.700 -0.251 0.000 0.964 353 T CA -1.251 60.725 62.100 -0.207 0.000 1.085 353 T CB 1.149 69.968 68.868 -0.082 0.000 0.921 353 T HN 0.243 nan 8.240 nan 0.000 0.502 354 P HA 0.311 nan 4.420 nan 0.000 0.276 354 P C -1.075 176.131 177.300 -0.155 0.000 1.235 354 P CA -0.353 62.592 63.100 -0.258 0.000 0.772 354 P CB 0.568 32.076 31.700 -0.320 0.000 0.871 355 V N 5.005 124.881 119.914 -0.062 0.000 2.487 355 V HA 0.339 4.738 4.120 0.465 0.000 0.298 355 V C 0.457 176.553 176.094 0.004 0.000 1.028 355 V CA -0.920 61.366 62.300 -0.023 0.000 0.860 355 V CB 1.792 33.619 31.823 0.007 0.000 0.991 355 V HN 0.443 nan 8.190 nan 0.000 0.427 356 R N 3.072 123.573 120.500 0.001 0.000 2.522 356 R HA 0.146 4.765 4.340 0.465 0.000 0.284 356 R C 1.304 177.619 176.300 0.025 0.000 1.032 356 R CA 0.024 56.130 56.100 0.011 0.000 1.049 356 R CB 0.524 30.824 30.300 -0.001 0.000 0.956 356 R HN 0.653 nan 8.270 nan 0.000 0.422 357 K N 1.352 121.780 120.400 0.048 0.000 2.218 357 K HA -0.156 4.443 4.320 0.465 0.000 0.205 357 K C 1.623 178.203 176.600 -0.034 0.000 1.046 357 K CA 1.814 58.142 56.287 0.069 0.000 0.933 357 K CB 0.038 32.616 32.500 0.130 0.000 0.728 357 K HN 0.574 nan 8.250 nan 0.000 0.454 358 T N 2.241 116.769 114.554 -0.044 0.000 2.635 358 T HA -0.169 4.460 4.350 0.465 0.000 0.267 358 T C 1.872 176.529 174.700 -0.072 0.000 1.040 358 T CA 1.272 63.329 62.100 -0.071 0.000 1.156 358 T CB -0.245 68.594 68.868 -0.048 0.000 0.863 358 T HN 0.172 nan 8.240 nan 0.000 0.430 359 L N -0.130 121.067 121.223 -0.043 0.000 2.141 359 L HA 0.021 4.640 4.340 0.465 0.000 0.209 359 L C 2.463 179.299 176.870 -0.057 0.000 1.094 359 L CA 0.964 55.778 54.840 -0.045 0.000 0.763 359 L CB -0.573 41.473 42.059 -0.022 0.000 0.908 359 L HN 0.285 nan 8.230 nan 0.000 0.437 360 I N -0.134 120.421 120.570 -0.025 0.000 2.193 360 I HA -0.258 4.191 4.170 0.465 0.000 0.240 360 I C 2.529 178.616 176.117 -0.050 0.000 1.084 360 I CA 1.268 62.573 61.300 0.008 0.000 1.365 360 I CB -0.217 37.861 38.000 0.130 0.000 1.064 360 I HN 0.158 nan 8.210 nan 0.000 0.410 361 K N 0.482 120.805 120.400 -0.129 0.000 2.063 361 K HA -0.265 4.334 4.320 0.465 0.000 0.208 361 K C 2.037 178.534 176.600 -0.173 0.000 1.048 361 K CA 1.675 57.823 56.287 -0.231 0.000 0.928 361 K CB -0.255 32.011 32.500 -0.390 0.000 0.713 361 K HN 0.371 nan 8.250 nan 0.000 0.442 362 E N 0.960 121.069 120.200 -0.151 0.000 2.023 362 E HA -0.197 4.432 4.350 0.465 0.000 0.196 362 E C 2.054 178.547 176.600 -0.179 0.000 1.003 362 E CA 1.242 57.561 56.400 -0.135 0.000 0.809 362 E CB -0.020 29.618 29.700 -0.104 0.000 0.755 362 E HN 0.072 nan 8.360 nan 0.000 0.449 363 V N 0.961 120.733 119.914 -0.237 0.000 2.407 363 V HA -0.223 4.176 4.120 0.465 0.000 0.248 363 V C 2.248 177.937 176.094 -0.675 0.000 1.055 363 V CA 1.567 63.606 62.300 -0.435 0.000 1.049 363 V CB -0.282 31.270 31.823 -0.452 0.000 0.662 363 V HN 0.337 nan 8.190 nan 0.000 0.455 364 I N -0.451 119.849 120.570 -0.449 0.000 2.226 364 I HA -0.231 4.219 4.170 0.465 0.000 0.245 364 I C 2.681 178.733 176.117 -0.110 0.000 1.100 364 I CA 1.910 63.067 61.300 -0.239 0.000 1.374 364 I CB -0.412 37.578 38.000 -0.017 0.000 1.057 364 I HN 0.225 nan 8.210 nan 0.000 0.413 365 R N 1.075 121.507 120.500 -0.114 0.000 2.115 365 R HA -0.184 4.435 4.340 0.465 0.000 0.226 365 R C 2.207 178.475 176.300 -0.053 0.000 1.100 365 R CA 1.526 57.587 56.100 -0.065 0.000 0.980 365 R CB -0.038 30.216 30.300 -0.077 0.000 0.875 365 R HN 0.507 nan 8.270 nan 0.000 0.445 366 E N -0.363 119.784 120.200 -0.088 0.000 2.371 366 E HA 0.023 4.653 4.350 0.465 0.000 0.194 366 E C 0.920 177.521 176.600 0.001 0.000 1.012 366 E CA 0.633 57.005 56.400 -0.047 0.000 0.860 366 E CB 0.047 29.711 29.700 -0.059 0.000 0.811 366 E HN 0.326 nan 8.360 nan 0.000 0.502 367 G N 1.206 110.009 108.800 0.005 0.000 2.581 367 G HA2 -0.310 3.930 3.960 0.465 0.000 0.291 367 G HA3 -0.310 3.930 3.960 0.465 0.000 0.291 367 G C -0.047 174.996 174.900 0.238 0.000 1.277 367 G CA 0.880 46.087 45.100 0.179 0.000 0.959 367 G HN 0.384 nan 8.290 nan 0.000 0.554 368 L N 0.000 121.355 121.223 0.219 0.000 2.949 368 L HA 0.000 4.619 4.340 0.465 0.000 0.249 368 L CA 0.000 54.963 54.840 0.206 0.000 0.813 368 L CB 0.000 42.200 42.059 0.235 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502