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 3mmt_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMNERLEDIA LTLVGAGKGI LAADESTATI GKRFESIGVE CTEDNRRAYR DATA SEQUENCE EMLFTAKEAM ESAISGVILF DETLRQKAST GQMLTDLIRD AGAVPGIKVD DATA SEQUENCE TGAKPLAAFP QETITEGLDG LRERLKDYYT LGARFAKWRA VIAIDAQTLP DATA SEQUENCE TRGAISQNAQ ALARYAALCQ EAGLVPIVEP EVLMDGPSRQ HSITRCFEVT DATA SEQUENCE KVVLHTVFKE LFEARVLFEG MILKPNMVID GKDARIASVE EVAEKTVHVL DATA SEQUENCE KQTVPAAVPG IAFLSGGQTD EEATAHLSAM NALGALPWKL TFSYGRALQA DATA SEQUENCE AALKAWAGKN ENIVVAQKAF CHRARMNHLA ALGQWTKDQE K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.010 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 1 M N 2.438 122.026 119.600 -0.019 0.000 2.132 1 M HA 0.016 4.497 4.480 0.003 0.000 0.263 1 M C 1.365 177.655 176.300 -0.017 0.000 1.065 1 M CA 1.586 56.873 55.300 -0.022 0.000 1.122 1 M CB -1.294 31.282 32.600 -0.040 0.000 1.365 1 M HN 0.353 nan 8.290 nan 0.000 0.411 2 N N 0.718 119.405 118.700 -0.022 0.000 2.069 2 N HA -0.222 4.520 4.740 0.003 0.000 0.191 2 N C 1.561 177.069 175.510 -0.003 0.000 1.031 2 N CA 1.530 54.569 53.050 -0.017 0.000 0.852 2 N CB -0.510 37.963 38.487 -0.024 0.000 1.018 2 N HN 0.496 nan 8.380 nan 0.000 0.423 3 E N 0.671 120.870 120.200 -0.002 0.000 2.110 3 E HA -0.168 4.184 4.350 0.003 0.000 0.193 3 E C 2.076 178.683 176.600 0.012 0.000 0.988 3 E CA 0.669 57.072 56.400 0.005 0.000 0.804 3 E CB 0.102 29.804 29.700 0.003 0.000 0.745 3 E HN 0.249 nan 8.360 nan 0.000 0.458 4 R N 0.287 120.795 120.500 0.013 0.000 2.081 4 R HA -0.124 4.217 4.340 0.003 0.000 0.235 4 R C 2.490 178.811 176.300 0.034 0.000 1.131 4 R CA 1.113 57.229 56.100 0.026 0.000 0.960 4 R CB -0.188 30.131 30.300 0.032 0.000 0.856 4 R HN 0.214 nan 8.270 nan 0.000 0.436 5 L N 0.546 121.786 121.223 0.028 0.000 2.012 5 L HA -0.193 4.149 4.340 0.003 0.000 0.210 5 L C 2.373 179.262 176.870 0.030 0.000 1.073 5 L CA 1.703 56.563 54.840 0.033 0.000 0.748 5 L CB -0.492 41.579 42.059 0.020 0.000 0.891 5 L HN 0.307 nan 8.230 nan 0.000 0.431 6 E N 0.064 120.278 120.200 0.025 0.000 2.058 6 E HA -0.248 4.103 4.350 0.003 0.000 0.194 6 E C 1.832 178.443 176.600 0.019 0.000 0.997 6 E CA 1.553 57.968 56.400 0.025 0.000 0.801 6 E CB -0.138 29.575 29.700 0.023 0.000 0.746 6 E HN 0.473 nan 8.360 nan 0.000 0.450 7 D N 0.573 120.984 120.400 0.018 0.000 2.104 7 D HA -0.159 4.483 4.640 0.003 0.000 0.194 7 D C 2.028 178.335 176.300 0.012 0.000 0.994 7 D CA 0.989 54.998 54.000 0.015 0.000 0.830 7 D CB -0.254 40.556 40.800 0.018 0.000 0.959 7 D HN 0.199 nan 8.370 nan 0.000 0.452 8 I N 1.127 121.711 120.570 0.023 0.000 2.179 8 I HA -0.241 3.931 4.170 0.003 0.000 0.242 8 I C 2.526 178.634 176.117 -0.014 0.000 1.088 8 I CA 1.055 62.369 61.300 0.023 0.000 1.357 8 I CB -0.252 37.787 38.000 0.065 0.000 1.051 8 I HN -0.082 nan 8.210 nan 0.000 0.409 9 A N 0.985 123.798 122.820 -0.011 0.000 1.883 9 A HA -0.184 4.137 4.320 0.003 0.000 0.217 9 A C 2.332 179.884 177.584 -0.054 0.000 1.186 9 A CA 1.523 53.534 52.037 -0.043 0.000 0.624 9 A CB -0.962 18.032 19.000 -0.010 0.000 0.822 9 A HN 0.368 nan 8.150 nan 0.000 0.444 10 L N -0.753 120.455 121.223 -0.024 0.000 2.012 10 L HA -0.200 4.142 4.340 0.003 0.000 0.210 10 L C 2.838 179.684 176.870 -0.039 0.000 1.073 10 L CA 1.903 56.730 54.840 -0.022 0.000 0.748 10 L CB -0.815 41.242 42.059 -0.004 0.000 0.891 10 L HN 0.376 nan 8.230 nan 0.000 0.431 11 T N 0.078 114.609 114.554 -0.038 0.000 2.759 11 T HA -0.193 4.159 4.350 0.003 0.000 0.269 11 T C 1.879 176.526 174.700 -0.087 0.000 1.042 11 T CA 1.206 63.279 62.100 -0.046 0.000 1.140 11 T CB -0.227 68.624 68.868 -0.029 0.000 0.864 11 T HN 0.217 nan 8.240 nan 0.000 0.455 12 L N 1.195 122.338 121.223 -0.133 0.000 2.275 12 L HA 0.003 4.345 4.340 0.003 0.000 0.215 12 L C 2.014 178.749 176.870 -0.226 0.000 1.119 12 L CA 0.740 55.443 54.840 -0.228 0.000 0.790 12 L CB -0.203 41.638 42.059 -0.364 0.000 0.919 12 L HN 0.274 nan 8.230 nan 0.000 0.443 13 V N -4.750 115.067 119.914 -0.160 0.000 3.276 13 V HA 0.447 4.569 4.120 0.003 0.000 0.319 13 V C 0.819 176.863 176.094 -0.084 0.000 1.427 13 V CA -0.193 62.019 62.300 -0.147 0.000 1.102 13 V CB -0.336 31.417 31.823 -0.116 0.000 1.020 13 V HN 0.091 nan 8.190 nan 0.000 0.456 14 G N -0.526 108.235 108.800 -0.064 0.000 2.528 14 G HA2 0.545 4.506 3.960 0.003 0.000 0.289 14 G HA3 0.545 4.506 3.960 0.003 0.000 0.289 14 G C 0.809 175.710 174.900 0.001 0.000 1.192 14 G CA -0.074 45.012 45.100 -0.023 0.000 0.921 14 G HN 1.668 nan 8.290 nan 0.000 0.512 15 A N -1.097 121.739 122.820 0.028 0.000 2.832 15 A HA 0.206 4.528 4.320 0.003 0.000 0.280 15 A C 2.051 179.711 177.584 0.126 0.000 1.464 15 A CA 1.712 53.786 52.037 0.062 0.000 0.804 15 A CB -1.537 17.493 19.000 0.049 0.000 1.020 15 A HN 3.002 nan 8.150 nan 0.000 0.563 16 G N -1.843 107.021 108.800 0.107 0.000 2.258 16 G HA2 -0.330 3.632 3.960 0.003 0.000 0.274 16 G HA3 -0.330 3.632 3.960 0.003 0.000 0.274 16 G C 0.150 175.227 174.900 0.295 0.000 1.021 16 G CA 1.403 46.600 45.100 0.162 0.000 0.798 16 G HN 1.104 nan 8.290 nan 0.000 0.507 17 K N -0.532 119.938 120.400 0.117 0.000 2.132 17 K HA 0.696 5.018 4.320 0.003 0.000 0.241 17 K C 0.731 177.155 176.600 -0.294 0.000 1.000 17 K CA -0.037 56.264 56.287 0.024 0.000 0.911 17 K CB 1.559 34.036 32.500 -0.039 0.000 1.093 17 K HN 0.352 nan 8.250 nan 0.000 0.460 18 G N 0.306 108.725 108.800 -0.635 0.000 2.788 18 G HA2 0.553 4.515 3.960 0.003 0.000 0.293 18 G HA3 0.553 4.515 3.960 0.003 0.000 0.293 18 G C -1.406 173.022 174.900 -0.785 0.000 1.392 18 G CA -0.825 43.407 45.100 -1.448 0.000 0.810 18 G HN 0.424 nan 8.290 nan 0.000 0.508 19 I N 0.587 120.765 120.570 -0.654 0.000 2.336 19 I HA 0.286 4.457 4.170 0.003 0.000 0.292 19 I C -0.460 175.716 176.117 0.099 0.000 0.991 19 I CA -0.652 60.540 61.300 -0.180 0.000 1.227 19 I CB 1.856 39.752 38.000 -0.173 0.000 1.366 19 I HN 0.279 nan 8.210 nan 0.000 0.466 20 L N 7.682 129.027 121.223 0.204 0.000 2.369 20 L HA 0.436 4.778 4.340 0.003 0.000 0.279 20 L C 0.366 177.372 176.870 0.227 0.000 1.108 20 L CA 0.090 55.100 54.840 0.284 0.000 0.852 20 L CB 0.570 42.819 42.059 0.316 0.000 1.169 20 L HN 0.679 nan 8.230 nan 0.000 0.452 21 A N 5.113 128.070 122.820 0.229 0.000 2.666 21 A HA 0.635 4.957 4.320 0.003 0.000 0.312 21 A C 0.731 178.412 177.584 0.162 0.000 1.471 21 A CA 0.175 52.326 52.037 0.190 0.000 1.134 21 A CB -0.176 18.937 19.000 0.189 0.000 1.129 21 A HN 1.044 nan 8.150 nan 0.000 0.539 22 A N 2.497 125.412 122.820 0.158 0.000 2.574 22 A HA 0.267 4.588 4.320 0.003 0.000 0.283 22 A C 0.773 178.432 177.584 0.124 0.000 1.270 22 A CA 0.344 52.468 52.037 0.144 0.000 0.945 22 A CB -0.042 19.084 19.000 0.209 0.000 1.127 22 A HN 0.741 nan 8.150 nan 0.000 0.522 23 D N -0.044 120.417 120.400 0.101 0.000 2.370 23 D HA 0.030 4.672 4.640 0.003 0.000 0.230 23 D C -0.551 175.748 176.300 -0.001 0.000 1.143 23 D CA -0.130 53.928 54.000 0.097 0.000 0.834 23 D CB -0.142 40.715 40.800 0.094 0.000 0.944 23 D HN 0.327 nan 8.370 nan 0.000 0.504 24 E N 1.369 121.530 120.200 -0.064 0.000 2.558 24 E HA 0.049 4.401 4.350 0.003 0.000 0.255 24 E C 0.616 176.917 176.600 -0.497 0.000 0.968 24 E CA 0.030 56.308 56.400 -0.203 0.000 0.939 24 E CB 0.538 30.141 29.700 -0.162 0.000 0.921 24 E HN 0.295 nan 8.360 nan 0.000 0.477 25 S N 1.949 117.243 115.700 -0.676 0.000 2.596 25 S HA 0.041 4.513 4.470 0.003 0.000 0.260 25 S C 1.140 175.306 174.600 -0.723 0.000 1.336 25 S CA -0.304 57.180 58.200 -1.194 0.000 0.993 25 S CB 1.048 63.795 63.200 -0.755 0.000 0.923 25 S HN 0.522 nan 8.310 nan 0.000 0.567 26 T N 1.913 116.093 114.554 -0.624 0.000 2.624 26 T HA -0.185 4.167 4.350 0.003 0.000 0.268 26 T C 2.166 176.720 174.700 -0.243 0.000 1.041 26 T CA 1.932 63.852 62.100 -0.299 0.000 1.159 26 T CB -1.122 67.675 68.868 -0.118 0.000 0.863 26 T HN 0.849 nan 8.240 nan 0.000 0.434 27 A N 1.168 123.865 122.820 -0.205 0.000 1.902 27 A HA -0.133 4.188 4.320 0.003 0.000 0.217 27 A C 2.597 180.080 177.584 -0.168 0.000 1.181 27 A CA 2.166 54.112 52.037 -0.152 0.000 0.623 27 A CB -1.255 17.675 19.000 -0.116 0.000 0.818 27 A HN 0.501 nan 8.150 nan 0.000 0.443 28 T N -0.180 114.251 114.554 -0.206 0.000 2.737 28 T HA -0.107 4.245 4.350 0.003 0.000 0.265 28 T C 1.816 176.394 174.700 -0.203 0.000 1.038 28 T CA 1.504 63.495 62.100 -0.180 0.000 1.144 28 T CB -0.299 68.460 68.868 -0.181 0.000 0.866 28 T HN 0.341 nan 8.240 nan 0.000 0.434 29 I N 1.595 121.990 120.570 -0.292 0.000 2.493 29 I HA 0.052 4.224 4.170 0.003 0.000 0.254 29 I C 2.373 178.196 176.117 -0.491 0.000 1.160 29 I CA 0.754 61.806 61.300 -0.414 0.000 1.445 29 I CB -0.830 36.862 38.000 -0.514 0.000 1.086 29 I HN 0.240 nan 8.210 nan 0.000 0.433 30 G N 0.168 108.770 108.800 -0.330 0.000 2.421 30 G HA2 -0.354 3.608 3.960 0.003 0.000 0.216 30 G HA3 -0.354 3.608 3.960 0.003 0.000 0.216 30 G C 1.834 176.682 174.900 -0.086 0.000 1.171 30 G CA 1.325 46.308 45.100 -0.195 0.000 0.775 30 G HN 0.486 nan 8.290 nan 0.000 0.543 31 K N 0.875 121.223 120.400 -0.087 0.000 2.103 31 K HA -0.043 4.279 4.320 0.003 0.000 0.207 31 K C 2.424 179.021 176.600 -0.004 0.000 1.048 31 K CA 1.650 57.914 56.287 -0.040 0.000 0.930 31 K CB -0.537 31.933 32.500 -0.049 0.000 0.716 31 K HN 0.340 nan 8.250 nan 0.000 0.444 32 R N -1.119 119.373 120.500 -0.014 0.000 2.090 32 R HA 0.078 4.420 4.340 0.003 0.000 0.228 32 R C 2.126 178.546 176.300 0.200 0.000 1.110 32 R CA 1.075 57.210 56.100 0.057 0.000 0.973 32 R CB -0.495 29.824 30.300 0.031 0.000 0.869 32 R HN 0.467 nan 8.270 nan 0.000 0.440 33 F N 1.656 121.559 119.950 -0.079 0.000 2.186 33 F HA -0.086 4.443 4.527 0.003 0.000 0.299 33 F C 3.024 178.793 175.800 -0.051 0.000 1.090 33 F CA 1.096 59.059 58.000 -0.063 0.000 1.307 33 F CB -1.140 37.837 39.000 -0.039 0.000 1.019 33 F HN 0.227 nan 8.300 nan 0.000 0.489 34 E N 0.298 120.586 120.200 0.148 0.000 2.110 34 E HA -0.202 4.150 4.350 0.003 0.000 0.193 34 E C 2.215 178.833 176.600 0.030 0.000 0.988 34 E CA 1.441 57.879 56.400 0.062 0.000 0.804 34 E CB -1.237 28.484 29.700 0.034 0.000 0.745 34 E HN 0.455 nan 8.360 nan 0.000 0.458 35 S N 0.884 116.604 115.700 0.033 0.000 2.374 35 S HA -0.163 4.309 4.470 0.003 0.000 0.227 35 S C 1.980 176.578 174.600 -0.003 0.000 1.037 35 S CA 1.559 59.768 58.200 0.014 0.000 1.024 35 S CB -0.828 62.383 63.200 0.019 0.000 0.861 35 S HN 1.025 nan 8.310 nan 0.000 0.456 36 I N -1.837 118.726 120.570 -0.012 0.000 3.812 36 I HA 0.562 4.734 4.170 0.003 0.000 0.319 36 I C 1.099 177.168 176.117 -0.081 0.000 1.353 36 I CA -0.050 61.219 61.300 -0.052 0.000 1.170 36 I CB -0.918 37.037 38.000 -0.076 0.000 1.057 36 I HN 0.363 nan 8.210 nan 0.000 0.411 37 G N 1.662 110.432 108.800 -0.050 0.000 2.305 37 G HA2 -0.211 3.750 3.960 0.003 0.000 0.287 37 G HA3 -0.211 3.750 3.960 0.003 0.000 0.287 37 G C -0.050 174.797 174.900 -0.089 0.000 1.036 37 G CA 0.403 45.468 45.100 -0.057 0.000 0.887 37 G HN 0.395 nan 8.290 nan 0.000 0.505 38 V N -0.050 119.809 119.914 -0.091 0.000 2.459 38 V HA 0.398 4.520 4.120 0.003 0.000 0.295 38 V C 0.701 176.804 176.094 0.016 0.000 1.029 38 V CA -0.930 61.288 62.300 -0.137 0.000 0.874 38 V CB 1.891 33.492 31.823 -0.369 0.000 0.985 38 V HN 0.502 nan 8.190 nan 0.000 0.438 39 E N 2.513 122.723 120.200 0.017 0.000 2.414 39 E HA 0.012 4.363 4.350 0.003 0.000 0.263 39 E C -0.411 176.310 176.600 0.203 0.000 1.000 39 E CA -0.262 56.186 56.400 0.080 0.000 0.914 39 E CB 0.737 30.462 29.700 0.042 0.000 0.948 39 E HN 0.809 nan 8.360 nan 0.000 0.444 40 C N 6.228 125.644 119.300 0.193 0.000 2.183 40 C HA 0.294 4.756 4.460 0.003 0.000 0.409 40 C C 0.265 175.334 174.990 0.130 0.000 1.022 40 C CA -0.329 58.817 59.018 0.212 0.000 1.367 40 C CB -2.061 25.705 27.740 0.043 0.000 1.650 40 C HN 0.643 nan 8.230 nan 0.000 0.499 41 T N 0.139 114.797 114.554 0.175 0.000 2.944 41 T HA 0.307 4.659 4.350 0.003 0.000 0.284 41 T C 1.029 175.810 174.700 0.136 0.000 1.010 41 T CA -0.415 61.760 62.100 0.124 0.000 1.025 41 T CB 1.445 70.380 68.868 0.111 0.000 1.079 41 T HN 0.675 nan 8.240 nan 0.000 0.516 42 E N 0.469 120.729 120.200 0.100 0.000 2.070 42 E HA -0.283 4.069 4.350 0.003 0.000 0.197 42 E C 1.468 178.142 176.600 0.123 0.000 1.004 42 E CA 1.947 58.406 56.400 0.099 0.000 0.805 42 E CB -0.251 29.495 29.700 0.077 0.000 0.744 42 E HN 0.833 nan 8.360 nan 0.000 0.451 43 D N -0.099 120.373 120.400 0.120 0.000 2.104 43 D HA -0.179 4.463 4.640 0.003 0.000 0.194 43 D C 1.734 178.147 176.300 0.188 0.000 0.994 43 D CA 1.551 55.627 54.000 0.127 0.000 0.830 43 D CB -0.195 40.668 40.800 0.104 0.000 0.959 43 D HN 0.154 nan 8.370 nan 0.000 0.452 44 N N 0.053 118.904 118.700 0.251 0.000 2.166 44 N HA -0.097 4.645 4.740 0.003 0.000 0.186 44 N C 1.846 177.657 175.510 0.503 0.000 1.019 44 N CA 0.663 53.958 53.050 0.408 0.000 0.856 44 N CB -0.178 38.557 38.487 0.413 0.000 0.993 44 N HN 0.303 nan 8.380 nan 0.000 0.426 45 R N 0.631 121.385 120.500 0.423 0.000 2.081 45 R HA -0.013 4.329 4.340 0.003 0.000 0.235 45 R C 2.278 178.683 176.300 0.175 0.000 1.131 45 R CA 0.798 57.090 56.100 0.321 0.000 0.960 45 R CB -0.195 30.183 30.300 0.130 0.000 0.856 45 R HN 0.239 nan 8.270 nan 0.000 0.436 46 R N 0.977 121.553 120.500 0.127 0.000 2.070 46 R HA -0.131 4.211 4.340 0.003 0.000 0.233 46 R C 2.167 178.465 176.300 -0.004 0.000 1.137 46 R CA 1.685 57.818 56.100 0.055 0.000 0.945 46 R CB -0.314 30.027 30.300 0.070 0.000 0.845 46 R HN 0.218 nan 8.270 nan 0.000 0.430 47 A N 0.338 123.196 122.820 0.063 0.000 1.883 47 A HA -0.248 4.074 4.320 0.003 0.000 0.217 47 A C 2.081 179.524 177.584 -0.236 0.000 1.186 47 A CA 1.577 53.633 52.037 0.032 0.000 0.624 47 A CB -1.014 18.140 19.000 0.256 0.000 0.822 47 A HN 0.652 nan 8.150 nan 0.000 0.444 48 Y N 0.302 120.271 120.300 -0.552 0.000 2.200 48 Y HA -0.157 4.395 4.550 0.003 0.000 0.290 48 Y C 2.422 177.895 175.900 -0.712 0.000 1.137 48 Y CA 2.093 59.562 58.100 -1.052 0.000 1.163 48 Y CB -0.332 37.587 38.460 -0.901 0.000 0.988 48 Y HN 0.240 nan 8.280 nan 0.000 0.518 49 R N 0.494 120.587 120.500 -0.678 0.000 2.092 49 R HA -0.112 4.230 4.340 0.003 0.000 0.231 49 R C 2.364 177.943 176.300 -1.203 0.000 1.119 49 R CA 1.517 56.986 56.100 -1.052 0.000 0.970 49 R CB -0.457 29.457 30.300 -0.644 0.000 0.864 49 R HN 0.543 nan 8.270 nan 0.000 0.440 50 E N -0.026 119.813 120.200 -0.602 0.000 2.153 50 E HA -0.226 4.125 4.350 0.003 0.000 0.194 50 E C 1.820 178.220 176.600 -0.332 0.000 0.988 50 E CA 1.064 57.264 56.400 -0.334 0.000 0.811 50 E CB 0.001 29.620 29.700 -0.134 0.000 0.746 50 E HN 0.187 nan 8.360 nan 0.000 0.466 51 M N 0.664 119.997 119.600 -0.445 0.000 2.117 51 M HA -0.166 4.316 4.480 0.003 0.000 0.262 51 M C 1.950 178.032 176.300 -0.363 0.000 1.065 51 M CA 1.393 56.475 55.300 -0.363 0.000 1.114 51 M CB -0.315 31.994 32.600 -0.484 0.000 1.361 51 M HN 0.248 nan 8.290 nan 0.000 0.408 52 L N -0.524 120.302 121.223 -0.661 0.000 2.027 52 L HA -0.197 4.145 4.340 0.003 0.000 0.206 52 L C 2.218 179.014 176.870 -0.123 0.000 1.074 52 L CA 1.021 55.478 54.840 -0.638 0.000 0.745 52 L CB -0.810 40.617 42.059 -1.053 0.000 0.898 52 L HN 0.169 nan 8.230 nan 0.000 0.433 53 F N -0.195 119.665 119.950 -0.149 0.000 2.502 53 F HA -0.074 4.455 4.527 0.003 0.000 0.298 53 F C 2.535 178.336 175.800 0.003 0.000 1.111 53 F CA 1.007 58.981 58.000 -0.043 0.000 1.445 53 F CB -1.603 37.360 39.000 -0.061 0.000 1.081 53 F HN 0.172 nan 8.300 nan 0.000 0.558 54 T N -2.858 111.776 114.554 0.135 0.000 3.086 54 T HA 0.436 4.788 4.350 0.003 0.000 0.250 54 T C 1.088 175.850 174.700 0.102 0.000 1.074 54 T CA 0.248 62.406 62.100 0.097 0.000 0.988 54 T CB -0.322 68.574 68.868 0.048 0.000 0.988 54 T HN 0.103 nan 8.240 nan 0.000 0.530 55 A N 2.230 125.142 122.820 0.153 0.000 2.981 55 A HA 0.327 4.649 4.320 0.003 0.000 0.280 55 A C 1.656 179.320 177.584 0.133 0.000 1.743 55 A CA -0.589 51.552 52.037 0.174 0.000 1.430 55 A CB -0.164 19.036 19.000 0.333 0.000 1.085 55 A HN 0.156 nan 8.150 nan 0.000 0.597 56 K N 0.931 121.382 120.400 0.085 0.000 2.063 56 K HA -0.196 4.126 4.320 0.003 0.000 0.208 56 K C 1.638 178.255 176.600 0.029 0.000 1.048 56 K CA 1.753 58.076 56.287 0.059 0.000 0.928 56 K CB -0.087 32.440 32.500 0.044 0.000 0.713 56 K HN 0.889 nan 8.250 nan 0.000 0.442 57 E N 0.409 120.617 120.200 0.014 0.000 2.070 57 E HA -0.209 4.143 4.350 0.003 0.000 0.197 57 E C 1.857 178.423 176.600 -0.058 0.000 1.004 57 E CA 1.454 57.844 56.400 -0.016 0.000 0.805 57 E CB 0.003 29.695 29.700 -0.012 0.000 0.744 57 E HN 0.308 nan 8.360 nan 0.000 0.451 58 A N 0.378 123.140 122.820 -0.097 0.000 1.898 58 A HA -0.109 4.213 4.320 0.003 0.000 0.214 58 A C 2.139 179.670 177.584 -0.088 0.000 1.183 58 A CA 1.178 53.091 52.037 -0.206 0.000 0.622 58 A CB -0.264 18.386 19.000 -0.584 0.000 0.824 58 A HN 0.235 nan 8.150 nan 0.000 0.444 59 M N -0.180 119.435 119.600 0.026 0.000 2.175 59 M HA -0.109 4.373 4.480 0.003 0.000 0.264 59 M C 1.817 178.132 176.300 0.024 0.000 1.063 59 M CA 1.387 56.739 55.300 0.087 0.000 1.119 59 M CB -1.295 31.389 32.600 0.140 0.000 1.377 59 M HN 0.522 nan 8.290 nan 0.000 0.415 60 E N -0.101 120.099 120.200 -0.000 0.000 2.158 60 E HA -0.096 4.256 4.350 0.003 0.000 0.191 60 E C 2.070 178.639 176.600 -0.053 0.000 0.982 60 E CA 1.504 57.893 56.400 -0.018 0.000 0.823 60 E CB 0.125 29.818 29.700 -0.012 0.000 0.766 60 E HN 0.539 nan 8.360 nan 0.000 0.468 61 S N -0.296 115.350 115.700 -0.090 0.000 2.468 61 S HA 0.212 4.684 4.470 0.003 0.000 0.226 61 S C 1.896 176.332 174.600 -0.274 0.000 1.051 61 S CA 0.313 58.405 58.200 -0.179 0.000 0.943 61 S CB 0.644 63.727 63.200 -0.196 0.000 0.810 61 S HN 0.175 nan 8.310 nan 0.000 0.509 62 A N 0.551 123.272 122.820 -0.165 0.000 2.167 62 A HA 0.536 4.858 4.320 0.003 0.000 0.208 62 A C 0.445 178.084 177.584 0.091 0.000 1.198 62 A CA -0.087 51.910 52.037 -0.066 0.000 0.863 62 A CB 0.207 19.202 19.000 -0.008 0.000 0.904 62 A HN 0.448 nan 8.150 nan 0.000 0.484 63 I N 1.841 122.440 120.570 0.049 0.000 2.359 63 I HA 0.173 4.345 4.170 0.003 0.000 0.284 63 I C 1.310 177.427 176.117 0.000 0.000 1.018 63 I CA 0.093 61.437 61.300 0.074 0.000 1.173 63 I CB 0.680 38.772 38.000 0.152 0.000 1.326 63 I HN 0.292 nan 8.210 nan 0.000 0.462 64 S N 4.050 119.709 115.700 -0.067 0.000 2.406 64 S HA 0.166 4.638 4.470 0.003 0.000 0.228 64 S C 0.890 175.459 174.600 -0.052 0.000 1.020 64 S CA 0.427 58.577 58.200 -0.084 0.000 0.965 64 S CB 0.262 63.368 63.200 -0.157 0.000 0.798 64 S HN 0.726 nan 8.310 nan 0.000 0.488 65 G N -0.408 108.372 108.800 -0.034 0.000 2.677 65 G HA2 0.550 4.511 3.960 0.003 0.000 0.291 65 G HA3 0.550 4.511 3.960 0.003 0.000 0.291 65 G C -1.999 172.999 174.900 0.163 0.000 1.435 65 G CA -0.612 44.540 45.100 0.087 0.000 0.826 65 G HN 0.299 nan 8.290 nan 0.000 0.491 66 V N 1.407 121.470 119.914 0.247 0.000 2.482 66 V HA 0.375 4.497 4.120 0.003 0.000 0.295 66 V C 0.042 176.229 176.094 0.156 0.000 1.026 66 V CA -0.597 61.789 62.300 0.143 0.000 0.856 66 V CB 1.407 33.167 31.823 -0.104 0.000 1.001 66 V HN 0.667 nan 8.190 nan 0.000 0.424 67 I N 5.953 126.652 120.570 0.215 0.000 2.452 67 I HA 0.311 4.483 4.170 0.003 0.000 0.287 67 I C -0.345 175.801 176.117 0.048 0.000 1.079 67 I CA 0.150 61.521 61.300 0.117 0.000 1.387 67 I CB 0.387 38.502 38.000 0.192 0.000 1.404 67 I HN 0.369 nan 8.210 nan 0.000 0.522 68 L N 6.056 127.250 121.223 -0.048 0.000 2.342 68 L HA 0.497 4.838 4.340 0.003 0.000 0.271 68 L C -0.330 176.560 176.870 0.032 0.000 1.008 68 L CA -0.757 54.084 54.840 0.001 0.000 0.818 68 L CB 1.890 43.901 42.059 -0.081 0.000 1.296 68 L HN 0.383 nan 8.230 nan 0.000 0.427 69 F N 1.023 120.935 119.950 -0.064 0.000 2.389 69 F HA 0.113 4.642 4.527 0.003 0.000 0.337 69 F C 1.319 177.069 175.800 -0.083 0.000 1.112 69 F CA -0.404 57.550 58.000 -0.076 0.000 1.192 69 F CB 0.981 39.953 39.000 -0.046 0.000 1.185 69 F HN 0.697 nan 8.300 nan 0.000 0.552 70 D N 2.300 122.202 120.400 -0.829 0.000 2.248 70 D HA -0.330 4.311 4.640 0.003 0.000 0.189 70 D C 2.055 178.143 176.300 -0.353 0.000 1.011 70 D CA 2.403 56.047 54.000 -0.593 0.000 0.868 70 D CB -0.174 40.233 40.800 -0.654 0.000 0.931 70 D HN 0.809 nan 8.370 nan 0.000 0.449 71 E N -1.187 118.777 120.200 -0.393 0.000 2.049 71 E HA -0.244 4.108 4.350 0.003 0.000 0.198 71 E C 1.906 178.507 176.600 0.003 0.000 1.007 71 E CA 2.089 58.444 56.400 -0.075 0.000 0.809 71 E CB -0.177 29.584 29.700 0.102 0.000 0.749 71 E HN 0.369 nan 8.360 nan 0.000 0.450 72 T N 1.482 116.069 114.554 0.056 0.000 2.788 72 T HA -0.163 4.188 4.350 0.003 0.000 0.268 72 T C 1.826 176.552 174.700 0.042 0.000 1.044 72 T CA 1.093 63.248 62.100 0.092 0.000 1.139 72 T CB -0.278 68.687 68.868 0.163 0.000 0.867 72 T HN 0.133 nan 8.240 nan 0.000 0.454 73 L N 0.999 122.205 121.223 -0.029 0.000 2.191 73 L HA 0.004 4.346 4.340 0.003 0.000 0.212 73 L C 2.125 178.981 176.870 -0.023 0.000 1.103 73 L CA 1.629 56.432 54.840 -0.061 0.000 0.769 73 L CB -0.254 41.727 42.059 -0.131 0.000 0.908 73 L HN 0.084 nan 8.230 nan 0.000 0.438 74 R N -1.477 119.018 120.500 -0.008 0.000 2.334 74 R HA 0.154 4.495 4.340 0.003 0.000 0.216 74 R C 0.368 176.678 176.300 0.017 0.000 0.905 74 R CA -0.147 55.957 56.100 0.006 0.000 1.064 74 R CB 0.104 30.407 30.300 0.004 0.000 1.046 74 R HN 0.420 nan 8.270 nan 0.000 0.508 75 Q N 1.253 121.072 119.800 0.030 0.000 2.259 75 Q HA 0.194 4.536 4.340 0.003 0.000 0.246 75 Q C -0.587 175.439 176.000 0.044 0.000 0.920 75 Q CA -0.001 55.828 55.803 0.044 0.000 0.895 75 Q CB 1.260 30.037 28.738 0.064 0.000 1.220 75 Q HN -0.032 nan 8.270 nan 0.000 0.439 76 K N 0.848 121.273 120.400 0.041 0.000 2.118 76 K HA 0.479 4.801 4.320 0.003 0.000 0.267 76 K C -0.489 176.139 176.600 0.047 0.000 0.991 76 K CA -0.523 55.787 56.287 0.039 0.000 0.916 76 K CB 1.243 33.761 32.500 0.031 0.000 1.041 76 K HN 0.613 nan 8.250 nan 0.000 0.455 77 A N 0.991 123.841 122.820 0.049 0.000 2.366 77 A HA 0.042 4.364 4.320 0.003 0.000 0.250 77 A C 1.318 178.925 177.584 0.038 0.000 1.099 77 A CA 0.179 52.244 52.037 0.047 0.000 0.794 77 A CB 0.155 19.186 19.000 0.051 0.000 1.056 77 A HN 0.871 nan 8.150 nan 0.000 0.499 78 S N -0.460 115.262 115.700 0.036 0.000 2.419 78 S HA -0.168 4.304 4.470 0.003 0.000 0.233 78 S C 1.322 175.941 174.600 0.032 0.000 1.016 78 S CA 1.842 60.064 58.200 0.036 0.000 0.974 78 S CB -1.034 62.189 63.200 0.038 0.000 0.786 78 S HN 1.104 nan 8.310 nan 0.000 0.492 79 T N -2.706 111.866 114.554 0.031 0.000 3.100 79 T HA 0.540 4.891 4.350 0.003 0.000 0.253 79 T C 1.627 176.342 174.700 0.025 0.000 1.118 79 T CA 0.544 62.661 62.100 0.027 0.000 1.058 79 T CB 0.006 68.891 68.868 0.028 0.000 0.953 79 T HN 1.018 nan 8.240 nan 0.000 0.515 80 G N 0.750 109.565 108.800 0.026 0.000 2.259 80 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 80 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 80 G C -0.016 174.896 174.900 0.021 0.000 1.001 80 G CA -0.311 44.802 45.100 0.022 0.000 0.627 80 G HN 0.615 nan 8.290 nan 0.000 0.501 81 Q N 1.251 121.065 119.800 0.022 0.000 2.492 81 Q HA 0.676 5.017 4.340 0.003 0.000 0.238 81 Q C 0.999 177.012 176.000 0.022 0.000 1.045 81 Q CA 0.052 55.866 55.803 0.019 0.000 0.934 81 Q CB 0.412 29.161 28.738 0.019 0.000 1.276 81 Q HN 0.305 nan 8.270 nan 0.000 0.521 82 M N 1.495 121.104 119.600 0.014 0.000 2.245 82 M HA -0.003 4.479 4.480 0.003 0.000 0.344 82 M C 0.941 177.256 176.300 0.025 0.000 1.170 82 M CA 0.386 55.695 55.300 0.015 0.000 1.135 82 M CB 0.096 32.694 32.600 -0.003 0.000 1.574 82 M HN 0.726 nan 8.290 nan 0.000 0.452 83 L N 1.845 123.098 121.223 0.051 0.000 2.081 83 L HA -0.258 4.084 4.340 0.003 0.000 0.212 83 L C 2.373 179.239 176.870 -0.006 0.000 1.080 83 L CA 1.890 56.791 54.840 0.101 0.000 0.754 83 L CB -0.744 41.441 42.059 0.210 0.000 0.893 83 L HN 0.901 nan 8.230 nan 0.000 0.433 84 T N -4.801 109.716 114.554 -0.062 0.000 2.995 84 T HA -0.137 4.215 4.350 0.003 0.000 0.269 84 T C 1.426 176.067 174.700 -0.097 0.000 1.091 84 T CA 0.948 62.969 62.100 -0.132 0.000 1.128 84 T CB -0.269 68.524 68.868 -0.124 0.000 0.891 84 T HN 0.228 nan 8.240 nan 0.000 0.492 85 D N 1.651 122.021 120.400 -0.051 0.000 2.117 85 D HA -0.004 4.637 4.640 0.003 0.000 0.197 85 D C 2.123 178.406 176.300 -0.028 0.000 0.987 85 D CA 0.855 54.835 54.000 -0.034 0.000 0.829 85 D CB -0.275 40.517 40.800 -0.012 0.000 0.961 85 D HN 0.400 nan 8.370 nan 0.000 0.460 86 L N 0.446 121.661 121.223 -0.013 0.000 2.027 86 L HA -0.116 4.226 4.340 0.003 0.000 0.206 86 L C 2.600 179.454 176.870 -0.026 0.000 1.074 86 L CA 0.727 55.574 54.840 0.012 0.000 0.745 86 L CB -0.365 41.742 42.059 0.079 0.000 0.898 86 L HN 0.000 nan 8.230 nan 0.000 0.433 87 I N -0.445 120.054 120.570 -0.118 0.000 2.163 87 I HA -0.305 3.867 4.170 0.003 0.000 0.243 87 I C 2.840 178.899 176.117 -0.097 0.000 1.085 87 I CA 1.388 62.580 61.300 -0.180 0.000 1.347 87 I CB -0.336 37.448 38.000 -0.359 0.000 1.044 87 I HN 0.216 nan 8.210 nan 0.000 0.408 88 R N 0.504 120.954 120.500 -0.084 0.000 2.075 88 R HA -0.154 4.188 4.340 0.003 0.000 0.232 88 R C 1.902 178.183 176.300 -0.033 0.000 1.126 88 R CA 1.516 57.583 56.100 -0.056 0.000 0.963 88 R CB -0.317 29.949 30.300 -0.057 0.000 0.858 88 R HN 0.335 nan 8.270 nan 0.000 0.435 89 D N 0.636 121.021 120.400 -0.024 0.000 2.149 89 D HA -0.135 4.507 4.640 0.003 0.000 0.198 89 D C 1.453 177.751 176.300 -0.004 0.000 0.990 89 D CA 1.395 55.389 54.000 -0.009 0.000 0.839 89 D CB -0.129 40.670 40.800 -0.000 0.000 0.948 89 D HN 0.240 nan 8.370 nan 0.000 0.460 90 A N -0.501 122.318 122.820 -0.002 0.000 2.235 90 A HA 0.371 4.693 4.320 0.003 0.000 0.208 90 A C 1.791 179.373 177.584 -0.003 0.000 1.172 90 A CA 1.155 53.196 52.037 0.006 0.000 0.786 90 A CB -0.347 18.667 19.000 0.023 0.000 0.804 90 A HN 0.272 nan 8.150 nan 0.000 0.479 91 G N -2.364 106.429 108.800 -0.010 0.000 2.141 91 G HA2 0.095 4.057 3.960 0.003 0.000 0.242 91 G HA3 0.095 4.057 3.960 0.003 0.000 0.242 91 G C 0.337 175.229 174.900 -0.014 0.000 0.982 91 G CA 0.339 45.431 45.100 -0.012 0.000 0.662 91 G HN 1.589 nan 8.290 nan 0.000 0.527 92 A N -0.519 122.291 122.820 -0.017 0.000 2.295 92 A HA 0.823 5.145 4.320 0.003 0.000 0.318 92 A C 0.287 177.866 177.584 -0.008 0.000 1.134 92 A CA -0.129 51.902 52.037 -0.011 0.000 0.827 92 A CB 1.590 20.581 19.000 -0.014 0.000 1.136 92 A HN 1.111 nan 8.150 nan 0.000 0.493 93 V N 3.266 123.206 119.914 0.043 0.000 2.407 93 V HA 0.342 4.463 4.120 0.003 0.000 0.278 93 V C -2.266 173.902 176.094 0.124 0.000 1.037 93 V CA -1.401 60.956 62.300 0.095 0.000 0.900 93 V CB 1.206 33.138 31.823 0.181 0.000 0.983 93 V HN 0.766 nan 8.190 nan 0.000 0.459 94 P HA 0.457 nan 4.420 nan 0.000 0.279 94 P C -0.084 176.911 177.300 -0.508 0.000 1.239 94 P CA 0.076 63.050 63.100 -0.211 0.000 0.789 94 P CB 1.180 32.745 31.700 -0.225 0.000 0.933 95 G N 1.505 109.796 108.800 -0.849 0.000 2.574 95 G HA2 0.638 4.600 3.960 0.003 0.000 0.299 95 G HA3 0.638 4.600 3.960 0.003 0.000 0.299 95 G C -1.857 172.609 174.900 -0.723 0.000 1.298 95 G CA -0.478 43.692 45.100 -1.551 0.000 0.952 95 G HN 0.465 nan 8.290 nan 0.000 0.477 96 I N 0.427 120.654 120.570 -0.570 0.000 2.447 96 I HA 0.428 4.599 4.170 0.003 0.000 0.287 96 I C -0.087 175.902 176.117 -0.213 0.000 1.023 96 I CA -1.484 59.563 61.300 -0.421 0.000 1.083 96 I CB 1.754 39.354 38.000 -0.668 0.000 1.245 96 I HN 0.335 nan 8.210 nan 0.000 0.434 97 K N 6.536 126.864 120.400 -0.121 0.000 2.368 97 K HA 0.255 4.577 4.320 0.003 0.000 0.282 97 K C 0.369 176.955 176.600 -0.022 0.000 1.035 97 K CA 0.179 56.461 56.287 -0.008 0.000 0.973 97 K CB 0.980 33.510 32.500 0.050 0.000 0.957 97 K HN 0.609 nan 8.250 nan 0.000 0.474 98 V N 0.110 120.065 119.914 0.069 0.000 3.477 98 V HA 0.098 4.220 4.120 0.003 0.000 0.297 98 V C 0.189 176.326 176.094 0.071 0.000 1.433 98 V CA -0.007 62.390 62.300 0.161 0.000 1.052 98 V CB -0.351 31.691 31.823 0.364 0.000 0.895 98 V HN 0.779 nan 8.190 nan 0.000 0.438 99 D N 1.024 121.305 120.400 -0.199 0.000 2.358 99 D HA 0.313 4.954 4.640 0.003 0.000 0.244 99 D C 0.912 177.020 176.300 -0.320 0.000 1.163 99 D CA 0.629 54.235 54.000 -0.657 0.000 0.945 99 D CB 1.312 41.297 40.800 -1.358 0.000 1.152 99 D HN 0.292 nan 8.370 nan 0.000 0.451 100 T N -2.235 112.127 114.554 -0.319 0.000 3.174 100 T HA 0.544 4.896 4.350 0.003 0.000 0.269 100 T C 0.746 175.359 174.700 -0.145 0.000 1.017 100 T CA -0.170 61.852 62.100 -0.130 0.000 0.899 100 T CB -0.624 68.207 68.868 -0.060 0.000 1.077 100 T HN 1.125 nan 8.240 nan 0.000 0.552 101 G N 0.547 109.202 108.800 -0.241 0.000 2.484 101 G HA2 0.400 4.362 3.960 0.003 0.000 0.685 101 G HA3 0.400 4.362 3.960 0.003 0.000 0.685 101 G C -0.545 174.239 174.900 -0.194 0.000 1.294 101 G CA -0.691 44.294 45.100 -0.192 0.000 0.879 101 G HN 0.921 nan 8.290 nan 0.000 0.646 102 A N 1.624 124.353 122.820 -0.151 0.000 2.343 102 A HA 0.669 4.991 4.320 0.003 0.000 0.305 102 A C 0.540 178.084 177.584 -0.066 0.000 1.308 102 A CA -0.141 51.831 52.037 -0.108 0.000 0.949 102 A CB 0.262 19.208 19.000 -0.091 0.000 1.148 102 A HN 0.584 nan 8.150 nan 0.000 0.545 103 K N 2.490 122.861 120.400 -0.047 0.000 2.095 103 K HA 0.503 4.825 4.320 0.003 0.000 0.252 103 K C -2.933 173.665 176.600 -0.003 0.000 0.977 103 K CA -2.481 53.792 56.287 -0.023 0.000 0.900 103 K CB 0.313 32.804 32.500 -0.015 0.000 1.060 103 K HN 0.264 nan 8.250 nan 0.000 0.449 104 P HA -0.014 nan 4.420 nan 0.000 0.266 104 P C -0.508 176.818 177.300 0.043 0.000 1.195 104 P CA -0.328 62.787 63.100 0.026 0.000 0.768 104 P CB 0.317 32.032 31.700 0.026 0.000 0.838 105 L N 3.413 124.677 121.223 0.068 0.000 2.257 105 L HA 0.546 4.888 4.340 0.003 0.000 0.290 105 L C -0.035 176.932 176.870 0.162 0.000 1.044 105 L CA -0.907 53.994 54.840 0.100 0.000 0.810 105 L CB 0.024 42.131 42.059 0.080 0.000 1.193 105 L HN 0.422 nan 8.230 nan 0.000 0.425 106 A N 5.000 127.901 122.820 0.134 0.000 2.584 106 A HA 0.395 4.717 4.320 0.003 0.000 0.239 106 A C 1.465 179.156 177.584 0.178 0.000 1.043 106 A CA 0.666 52.776 52.037 0.121 0.000 0.756 106 A CB -0.566 18.488 19.000 0.091 0.000 0.963 106 A HN 2.283 nan 8.150 nan 0.000 0.511 107 A N 1.577 124.433 122.820 0.060 0.000 3.396 107 A HA -0.203 4.119 4.320 0.003 0.000 0.267 107 A C 0.208 177.600 177.584 -0.320 0.000 1.139 107 A CA 1.709 53.682 52.037 -0.107 0.000 1.115 107 A CB -2.460 16.449 19.000 -0.152 0.000 1.133 107 A HN 1.368 nan 8.150 nan 0.000 0.920 108 F N 0.926 120.880 119.950 0.007 0.000 2.453 108 F HA 0.403 4.932 4.527 0.002 0.000 0.358 108 F C -2.097 173.706 175.800 0.004 0.000 1.129 108 F CA -2.024 55.980 58.000 0.006 0.000 1.200 108 F CB 1.337 40.342 39.000 0.008 0.000 1.431 108 F HN -0.023 nan 8.300 nan 0.000 0.503 109 P HA -0.021 nan 4.420 nan 0.000 0.266 109 P C -0.138 177.207 177.300 0.074 0.000 1.195 109 P CA 0.601 63.736 63.100 0.060 0.000 0.768 109 P CB 0.727 32.438 31.700 0.019 0.000 0.838 110 Q N -1.963 117.870 119.800 0.056 0.000 2.374 110 Q HA -0.205 4.137 4.340 0.003 0.000 0.218 110 Q C -0.237 175.791 176.000 0.047 0.000 0.691 110 Q CA 1.293 57.122 55.803 0.043 0.000 1.340 110 Q CB -1.426 27.334 28.738 0.035 0.000 1.498 110 Q HN 0.664 nan 8.270 nan 0.000 0.739 111 E N 0.510 120.751 120.200 0.070 0.000 2.320 111 E HA 0.616 4.968 4.350 0.003 0.000 0.264 111 E C -0.092 176.528 176.600 0.035 0.000 0.923 111 E CA -0.188 56.240 56.400 0.048 0.000 0.796 111 E CB 1.791 31.525 29.700 0.057 0.000 1.262 111 E HN 0.197 nan 8.360 nan 0.000 0.428 112 T N -1.531 113.024 114.554 0.002 0.000 2.930 112 T HA 0.717 5.069 4.350 0.003 0.000 0.290 112 T C -0.794 173.895 174.700 -0.017 0.000 1.052 112 T CA -0.768 61.329 62.100 -0.005 0.000 1.017 112 T CB 1.326 70.184 68.868 -0.017 0.000 1.137 112 T HN 0.312 nan 8.240 nan 0.000 0.511 113 I N 0.730 121.296 120.570 -0.005 0.000 2.582 113 I HA 0.521 4.693 4.170 0.003 0.000 0.292 113 I C -0.456 175.669 176.117 0.013 0.000 1.066 113 I CA -0.269 61.038 61.300 0.012 0.000 1.053 113 I CB 2.348 40.359 38.000 0.019 0.000 1.241 113 I HN 0.887 nan 8.210 nan 0.000 0.421 114 T N 6.465 121.048 114.554 0.048 0.000 2.817 114 T HA 0.399 4.751 4.350 0.003 0.000 0.293 114 T C -0.194 174.524 174.700 0.029 0.000 0.964 114 T CA -0.382 61.681 62.100 -0.062 0.000 1.085 114 T CB 0.552 69.304 68.868 -0.194 0.000 0.921 114 T HN 0.531 nan 8.240 nan 0.000 0.502 115 E N 0.530 120.659 120.200 -0.119 0.000 2.239 115 E HA 0.605 4.957 4.350 0.003 0.000 0.261 115 E C 0.825 177.352 176.600 -0.122 0.000 1.016 115 E CA -0.694 55.702 56.400 -0.007 0.000 0.882 115 E CB 1.543 31.236 29.700 -0.011 0.000 1.190 115 E HN 0.854 nan 8.360 nan 0.000 0.415 116 G N 0.208 109.085 108.800 0.128 0.000 2.559 116 G HA2 -0.174 3.788 3.960 0.003 0.000 0.202 116 G HA3 -0.174 3.788 3.960 0.003 0.000 0.202 116 G C 0.698 175.824 174.900 0.377 0.000 0.992 116 G CA -0.362 44.844 45.100 0.177 0.000 0.764 116 G HN 0.408 nan 8.290 nan 0.000 0.525 117 L N 0.993 122.451 121.223 0.392 0.000 2.291 117 L HA 0.200 4.542 4.340 0.003 0.000 0.214 117 L C 0.414 177.373 176.870 0.148 0.000 1.120 117 L CA 0.357 55.349 54.840 0.254 0.000 0.799 117 L CB -0.193 41.958 42.059 0.153 0.000 0.925 117 L HN 0.053 nan 8.230 nan 0.000 0.446 118 D N 0.979 121.453 120.400 0.124 0.000 2.383 118 D HA 0.241 4.883 4.640 0.003 0.000 0.252 118 D C 1.180 177.517 176.300 0.061 0.000 1.166 118 D CA 1.017 55.062 54.000 0.074 0.000 0.879 118 D CB 1.091 41.926 40.800 0.058 0.000 1.164 118 D HN 0.240 nan 8.370 nan 0.000 0.462 119 G N 2.084 110.907 108.800 0.038 0.000 2.168 119 G HA2 -0.328 3.633 3.960 0.003 0.000 0.257 119 G HA3 -0.328 3.633 3.960 0.003 0.000 0.257 119 G C 0.941 175.857 174.900 0.026 0.000 0.997 119 G CA 0.510 45.621 45.100 0.019 0.000 0.708 119 G HN 0.506 nan 8.290 nan 0.000 0.520 120 L N 0.305 121.564 121.223 0.061 0.000 2.156 120 L HA 0.244 4.585 4.340 0.003 0.000 0.208 120 L C 2.674 179.575 176.870 0.052 0.000 1.095 120 L CA 2.555 57.452 54.840 0.095 0.000 0.770 120 L CB -0.408 41.750 42.059 0.166 0.000 0.914 120 L HN 0.431 nan 8.230 nan 0.000 0.439 121 R N -0.428 120.083 120.500 0.019 0.000 2.080 121 R HA -0.225 4.117 4.340 0.003 0.000 0.236 121 R C 2.002 178.287 176.300 -0.025 0.000 1.137 121 R CA 2.059 58.154 56.100 -0.007 0.000 0.943 121 R CB -0.123 30.164 30.300 -0.020 0.000 0.846 121 R HN 0.347 nan 8.270 nan 0.000 0.431 122 E N -0.019 120.159 120.200 -0.037 0.000 2.106 122 E HA -0.104 4.248 4.350 0.003 0.000 0.192 122 E C 2.141 178.672 176.600 -0.116 0.000 0.984 122 E CA 1.201 57.563 56.400 -0.063 0.000 0.806 122 E CB -0.054 29.611 29.700 -0.058 0.000 0.750 122 E HN 0.329 nan 8.360 nan 0.000 0.458 123 R N 0.184 120.600 120.500 -0.141 0.000 2.081 123 R HA -0.081 4.261 4.340 0.003 0.000 0.235 123 R C 2.405 178.514 176.300 -0.319 0.000 1.131 123 R CA 1.091 56.985 56.100 -0.343 0.000 0.960 123 R CB -0.567 29.572 30.300 -0.268 0.000 0.856 123 R HN 0.210 nan 8.270 nan 0.000 0.436 124 L N 0.914 122.127 121.223 -0.018 0.000 2.017 124 L HA -0.200 4.142 4.340 0.003 0.000 0.208 124 L C 2.699 179.626 176.870 0.096 0.000 1.073 124 L CA 1.462 56.382 54.840 0.133 0.000 0.745 124 L CB -0.465 41.662 42.059 0.113 0.000 0.894 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 K N 0.423 120.829 120.400 0.010 0.000 2.020 125 K HA -0.297 4.024 4.320 0.003 0.000 0.212 125 K C 1.877 178.499 176.600 0.037 0.000 1.050 125 K CA 2.318 58.611 56.287 0.009 0.000 0.929 125 K CB -0.229 32.251 32.500 -0.034 0.000 0.714 125 K HN 0.192 nan 8.250 nan 0.000 0.443 126 D N -0.665 119.700 120.400 -0.058 0.000 2.123 126 D HA -0.211 4.431 4.640 0.003 0.000 0.196 126 D C 1.707 178.005 176.300 -0.002 0.000 0.992 126 D CA 1.429 55.378 54.000 -0.086 0.000 0.833 126 D CB -0.180 40.487 40.800 -0.222 0.000 0.954 126 D HN 0.331 nan 8.370 nan 0.000 0.455 127 Y N -0.767 119.551 120.300 0.030 0.000 2.274 127 Y HA -0.102 4.449 4.550 0.003 0.000 0.290 127 Y C 2.134 178.046 175.900 0.019 0.000 1.145 127 Y CA 0.685 58.788 58.100 0.005 0.000 1.203 127 Y CB -1.149 37.312 38.460 0.000 0.000 0.984 127 Y HN 0.156 nan 8.280 nan 0.000 0.533 128 Y N 0.981 121.348 120.300 0.111 0.000 2.181 128 Y HA -0.261 4.291 4.550 0.003 0.000 0.288 128 Y C 2.752 178.667 175.900 0.024 0.000 1.146 128 Y CA 2.215 60.343 58.100 0.046 0.000 1.164 128 Y CB -0.472 38.004 38.460 0.027 0.000 0.982 128 Y HN 0.231 nan 8.280 nan 0.000 0.515 129 T N -1.763 112.885 114.554 0.156 0.000 2.915 129 T HA -0.169 4.182 4.350 0.003 0.000 0.269 129 T C 1.648 176.347 174.700 -0.002 0.000 1.071 129 T CA 1.450 63.590 62.100 0.066 0.000 1.132 129 T CB -0.755 68.153 68.868 0.066 0.000 0.878 129 T HN 0.388 nan 8.240 nan 0.000 0.479 130 L N 0.701 121.931 121.223 0.012 0.000 2.627 130 L HA 0.334 4.676 4.340 0.003 0.000 0.233 130 L C 2.065 178.891 176.870 -0.073 0.000 1.144 130 L CA 0.510 55.345 54.840 -0.009 0.000 0.892 130 L CB -0.565 41.523 42.059 0.048 0.000 1.039 130 L HN 0.668 nan 8.230 nan 0.000 0.442 131 G N -0.339 108.375 108.800 -0.143 0.000 2.176 131 G HA2 -0.242 3.720 3.960 0.003 0.000 0.232 131 G HA3 -0.242 3.720 3.960 0.003 0.000 0.232 131 G C 0.392 175.144 174.900 -0.246 0.000 0.986 131 G CA -0.110 44.867 45.100 -0.205 0.000 0.643 131 G HN 0.454 nan 8.290 nan 0.000 0.522 132 A N 0.335 123.020 122.820 -0.225 0.000 2.454 132 A HA 0.683 5.005 4.320 0.003 0.000 0.260 132 A C 1.297 178.750 177.584 -0.218 0.000 1.106 132 A CA 0.291 52.180 52.037 -0.247 0.000 0.780 132 A CB 0.272 19.143 19.000 -0.215 0.000 1.044 132 A HN 0.266 nan 8.150 nan 0.000 0.498 133 R N 1.299 121.703 120.500 -0.160 0.000 2.437 133 R HA 0.217 4.558 4.340 0.003 0.000 0.257 133 R C -0.704 175.722 176.300 0.210 0.000 0.927 133 R CA 0.362 56.481 56.100 0.031 0.000 1.078 133 R CB -0.226 30.106 30.300 0.054 0.000 1.161 133 R HN 0.792 nan 8.270 nan 0.000 0.529 134 F N -2.031 117.934 119.950 0.024 0.000 2.662 134 F HA 0.851 5.379 4.527 0.003 0.000 0.312 134 F C -1.204 174.629 175.800 0.056 0.000 1.113 134 F CA -1.709 56.316 58.000 0.041 0.000 0.951 134 F CB 1.064 40.077 39.000 0.022 0.000 1.344 134 F HN -0.146 nan 8.300 nan 0.000 0.462 135 A N 1.598 124.570 122.820 0.254 0.000 2.437 135 A HA 0.871 5.192 4.320 0.003 0.000 0.292 135 A C -1.549 176.278 177.584 0.405 0.000 1.173 135 A CA -0.975 51.190 52.037 0.214 0.000 0.785 135 A CB 2.159 21.329 19.000 0.283 0.000 1.351 135 A HN 0.884 nan 8.150 nan 0.000 0.431 136 K N 0.184 120.796 120.400 0.354 0.000 2.502 136 K HA 0.428 4.749 4.320 0.003 0.000 0.257 136 K C -2.326 174.342 176.600 0.114 0.000 0.938 136 K CA -0.445 56.022 56.287 0.299 0.000 0.819 136 K CB 2.072 34.692 32.500 0.200 0.000 1.333 136 K HN 0.768 nan 8.250 nan 0.000 0.434 137 W N 4.950 126.046 121.300 -0.341 0.000 3.259 137 W HA 0.387 5.048 4.660 0.003 0.000 0.331 137 W C -1.751 174.592 176.519 -0.293 0.000 1.144 137 W CA -0.550 56.462 57.345 -0.556 0.000 1.227 137 W CB 1.516 30.108 29.460 -1.446 0.000 1.371 137 W HN 0.640 nan 8.180 nan 0.000 0.491 138 R N 4.160 124.508 120.500 -0.252 0.000 2.343 138 R HA 0.663 5.005 4.340 0.003 0.000 0.320 138 R C -0.762 175.482 176.300 -0.093 0.000 0.956 138 R CA -0.243 55.796 56.100 -0.101 0.000 0.836 138 R CB 1.285 31.511 30.300 -0.122 0.000 1.151 138 R HN 0.448 nan 8.270 nan 0.000 0.450 139 A N 4.208 127.069 122.820 0.067 0.000 2.290 139 A HA 0.442 4.764 4.320 0.003 0.000 0.310 139 A C -0.626 176.961 177.584 0.005 0.000 1.202 139 A CA -0.587 51.486 52.037 0.061 0.000 0.837 139 A CB 1.364 20.424 19.000 0.101 0.000 1.139 139 A HN 0.501 nan 8.150 nan 0.000 0.509 140 V N 4.682 124.586 119.914 -0.016 0.000 2.350 140 V HA 0.268 4.389 4.120 0.003 0.000 0.276 140 V C -0.435 175.648 176.094 -0.018 0.000 1.028 140 V CA -0.396 61.892 62.300 -0.020 0.000 0.860 140 V CB 0.990 32.794 31.823 -0.032 0.000 0.990 140 V HN 0.669 nan 8.190 nan 0.000 0.453 141 I N 4.726 125.285 120.570 -0.017 0.000 2.328 141 I HA 0.531 4.703 4.170 0.003 0.000 0.287 141 I C 0.714 176.813 176.117 -0.029 0.000 1.012 141 I CA -0.366 60.919 61.300 -0.025 0.000 1.195 141 I CB 1.185 39.169 38.000 -0.026 0.000 1.350 141 I HN 0.654 nan 8.210 nan 0.000 0.464 142 A N 7.480 130.284 122.820 -0.027 0.000 2.346 142 A HA 0.718 5.040 4.320 0.003 0.000 0.252 142 A C -0.247 177.301 177.584 -0.059 0.000 1.089 142 A CA -0.175 51.844 52.037 -0.031 0.000 0.797 142 A CB 0.907 19.900 19.000 -0.012 0.000 1.047 142 A HN 0.754 nan 8.150 nan 0.000 0.494 143 I N 0.118 120.634 120.570 -0.091 0.000 2.775 143 I HA 0.470 4.641 4.170 0.003 0.000 0.295 143 I C -1.764 174.266 176.117 -0.145 0.000 1.287 143 I CA -0.459 60.743 61.300 -0.163 0.000 1.029 143 I CB 2.165 39.964 38.000 -0.334 0.000 1.282 143 I HN 1.000 nan 8.210 nan 0.000 0.426 144 D N 5.052 125.389 120.400 -0.104 0.000 2.895 144 D HA 0.430 5.072 4.640 0.003 0.000 0.320 144 D C 0.317 176.612 176.300 -0.008 0.000 1.249 144 D CA 0.096 54.075 54.000 -0.035 0.000 0.997 144 D CB 1.025 41.829 40.800 0.007 0.000 1.430 144 D HN 0.455 nan 8.370 nan 0.000 0.558 145 A N -1.322 121.520 122.820 0.036 0.000 1.930 145 A HA 0.221 4.543 4.320 0.003 0.000 0.217 145 A C 2.089 179.693 177.584 0.033 0.000 1.175 145 A CA 3.569 55.636 52.037 0.049 0.000 0.627 145 A CB -1.000 18.032 19.000 0.054 0.000 0.815 145 A HN 0.823 nan 8.150 nan 0.000 0.443 146 Q N -2.805 117.009 119.800 0.024 0.000 2.286 146 Q HA 0.117 4.459 4.340 0.003 0.000 0.243 146 Q C 1.869 177.882 176.000 0.021 0.000 0.752 146 Q CA 1.276 57.093 55.803 0.024 0.000 0.950 146 Q CB -0.486 28.267 28.738 0.025 0.000 1.253 146 Q HN 0.897 nan 8.270 nan 0.000 0.492 147 T N -1.715 112.851 114.554 0.021 0.000 3.033 147 T HA 0.470 4.821 4.350 0.003 0.000 0.248 147 T C 0.789 175.506 174.700 0.029 0.000 1.040 147 T CA 0.418 62.533 62.100 0.026 0.000 1.133 147 T CB -0.056 68.828 68.868 0.026 0.000 0.895 147 T HN 0.311 nan 8.240 nan 0.000 0.465 148 L N 2.966 124.199 121.223 0.016 0.000 2.325 148 L HA 0.573 4.915 4.340 0.003 0.000 0.278 148 L C -2.511 174.348 176.870 -0.017 0.000 1.023 148 L CA -2.854 51.992 54.840 0.011 0.000 0.811 148 L CB 1.972 44.036 42.059 0.008 0.000 1.249 148 L HN 0.013 nan 8.230 nan 0.000 0.431 149 P HA 0.169 nan 4.420 nan 0.000 0.279 149 P C -0.683 176.630 177.300 0.023 0.000 1.252 149 P CA -0.430 62.669 63.100 -0.001 0.000 0.811 149 P CB 0.938 32.625 31.700 -0.023 0.000 1.035 150 T N -0.760 113.823 114.554 0.048 0.000 2.899 150 T HA 0.268 4.620 4.350 0.003 0.000 0.284 150 T C 1.428 176.140 174.700 0.021 0.000 1.004 150 T CA -0.745 61.406 62.100 0.084 0.000 1.043 150 T CB 0.679 69.682 68.868 0.226 0.000 1.013 150 T HN 0.183 nan 8.240 nan 0.000 0.518 151 R N 1.559 122.084 120.500 0.043 0.000 2.120 151 R HA -0.005 4.336 4.340 0.003 0.000 0.234 151 R C 2.610 178.888 176.300 -0.036 0.000 1.123 151 R CA 1.517 57.625 56.100 0.014 0.000 0.975 151 R CB -1.509 28.815 30.300 0.040 0.000 0.866 151 R HN 0.929 nan 8.270 nan 0.000 0.446 152 G N 0.844 109.618 108.800 -0.042 0.000 2.421 152 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 152 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 152 G C 1.601 176.211 174.900 -0.484 0.000 1.171 152 G CA 1.051 46.018 45.100 -0.222 0.000 0.775 152 G HN 0.427 nan 8.290 nan 0.000 0.543 153 A N 0.497 122.970 122.820 -0.578 0.000 1.933 153 A HA 0.079 4.401 4.320 0.003 0.000 0.218 153 A C 2.404 179.862 177.584 -0.210 0.000 1.175 153 A CA 1.267 53.040 52.037 -0.440 0.000 0.628 153 A CB -0.303 18.516 19.000 -0.301 0.000 0.814 153 A HN 0.396 nan 8.150 nan 0.000 0.444 154 I N -0.863 119.624 120.570 -0.140 0.000 2.202 154 I HA -0.195 3.977 4.170 0.003 0.000 0.242 154 I C 2.760 178.833 176.117 -0.074 0.000 1.091 154 I CA 1.320 62.573 61.300 -0.079 0.000 1.368 154 I CB -0.370 37.605 38.000 -0.042 0.000 1.058 154 I HN 0.213 nan 8.210 nan 0.000 0.410 155 S N 0.187 115.840 115.700 -0.078 0.000 2.353 155 S HA -0.264 4.208 4.470 0.003 0.000 0.222 155 S C 1.997 176.557 174.600 -0.067 0.000 1.035 155 S CA 1.525 59.690 58.200 -0.058 0.000 1.025 155 S CB -0.308 62.867 63.200 -0.043 0.000 0.902 155 S HN 0.445 nan 8.310 nan 0.000 0.440 156 Q N 0.607 120.347 119.800 -0.101 0.000 2.124 156 Q HA -0.063 4.279 4.340 0.003 0.000 0.202 156 Q C 1.959 177.932 176.000 -0.045 0.000 0.977 156 Q CA 0.929 56.684 55.803 -0.079 0.000 0.850 156 Q CB -0.231 28.436 28.738 -0.119 0.000 0.901 156 Q HN 0.492 nan 8.270 nan 0.000 0.429 157 N N 0.307 118.978 118.700 -0.049 0.000 2.216 157 N HA -0.074 4.668 4.740 0.003 0.000 0.183 157 N C 1.735 177.238 175.510 -0.011 0.000 1.017 157 N CA 1.064 54.114 53.050 0.001 0.000 0.861 157 N CB -0.026 38.461 38.487 -0.001 0.000 0.986 157 N HN 0.182 nan 8.380 nan 0.000 0.428 158 A N 1.336 124.129 122.820 -0.046 0.000 1.933 158 A HA -0.185 4.137 4.320 0.003 0.000 0.218 158 A C 2.160 179.695 177.584 -0.083 0.000 1.175 158 A CA 1.317 53.310 52.037 -0.073 0.000 0.628 158 A CB -0.532 18.424 19.000 -0.074 0.000 0.814 158 A HN 0.332 nan 8.150 nan 0.000 0.444 159 Q N -0.738 119.024 119.800 -0.063 0.000 2.079 159 Q HA -0.023 4.319 4.340 0.003 0.000 0.200 159 Q C 2.416 178.361 176.000 -0.092 0.000 0.974 159 Q CA 1.367 57.132 55.803 -0.064 0.000 0.840 159 Q CB -0.370 28.344 28.738 -0.040 0.000 0.898 159 Q HN 0.685 nan 8.270 nan 0.000 0.430 160 A N 0.686 123.457 122.820 -0.082 0.000 1.898 160 A HA -0.158 4.164 4.320 0.003 0.000 0.216 160 A C 2.050 179.382 177.584 -0.420 0.000 1.181 160 A CA 1.000 52.951 52.037 -0.143 0.000 0.620 160 A CB -0.715 18.327 19.000 0.070 0.000 0.819 160 A HN 0.307 nan 8.150 nan 0.000 0.442 161 L N -0.719 120.293 121.223 -0.352 0.000 2.013 161 L HA -0.268 4.074 4.340 0.003 0.000 0.212 161 L C 3.104 179.834 176.870 -0.233 0.000 1.073 161 L CA 1.319 55.912 54.840 -0.413 0.000 0.753 161 L CB -0.448 41.498 42.059 -0.189 0.000 0.890 161 L HN 0.463 nan 8.230 nan 0.000 0.432 162 A N -0.651 122.062 122.820 -0.180 0.000 1.930 162 A HA -0.169 4.153 4.320 0.003 0.000 0.217 162 A C 2.354 179.844 177.584 -0.158 0.000 1.175 162 A CA 1.122 53.076 52.037 -0.137 0.000 0.627 162 A CB -0.396 18.548 19.000 -0.093 0.000 0.815 162 A HN 0.266 nan 8.150 nan 0.000 0.443 163 R N -1.489 118.905 120.500 -0.176 0.000 2.081 163 R HA -0.181 4.161 4.340 0.003 0.000 0.235 163 R C 2.131 178.316 176.300 -0.191 0.000 1.131 163 R CA 1.837 57.839 56.100 -0.163 0.000 0.960 163 R CB -0.930 29.282 30.300 -0.147 0.000 0.856 163 R HN 0.789 nan 8.270 nan 0.000 0.436 164 Y N 1.150 121.176 120.300 -0.456 0.000 2.097 164 Y HA -0.221 4.331 4.550 0.003 0.000 0.282 164 Y C 2.274 178.034 175.900 -0.233 0.000 1.152 164 Y CA 1.518 59.343 58.100 -0.457 0.000 1.136 164 Y CB -0.617 37.267 38.460 -0.959 0.000 0.975 164 Y HN 0.038 nan 8.280 nan 0.000 0.498 165 A N 1.197 123.665 122.820 -0.586 0.000 1.908 165 A HA -0.127 4.195 4.320 0.003 0.000 0.218 165 A C 2.476 179.853 177.584 -0.345 0.000 1.181 165 A CA 2.266 53.956 52.037 -0.578 0.000 0.627 165 A CB -1.641 17.198 19.000 -0.268 0.000 0.818 165 A HN 0.744 nan 8.150 nan 0.000 0.445 166 A N -0.413 122.265 122.820 -0.236 0.000 1.902 166 A HA -0.050 4.272 4.320 0.003 0.000 0.217 166 A C 2.193 179.681 177.584 -0.160 0.000 1.181 166 A CA 1.514 53.450 52.037 -0.169 0.000 0.623 166 A CB -0.617 18.301 19.000 -0.137 0.000 0.818 166 A HN 0.472 nan 8.150 nan 0.000 0.443 167 L N -0.798 120.325 121.223 -0.167 0.000 2.012 167 L HA -0.283 4.059 4.340 0.003 0.000 0.210 167 L C 2.798 179.589 176.870 -0.130 0.000 1.073 167 L CA 1.560 56.326 54.840 -0.124 0.000 0.748 167 L CB -0.664 41.347 42.059 -0.081 0.000 0.891 167 L HN 0.511 nan 8.230 nan 0.000 0.431 168 C N -0.571 118.600 119.300 -0.215 0.000 2.398 168 C HA -0.220 4.242 4.460 0.003 0.000 0.276 168 C C 2.842 177.766 174.990 -0.110 0.000 1.222 168 C CA 0.918 59.835 59.018 -0.168 0.000 1.746 168 C CB -0.937 26.621 27.740 -0.303 0.000 2.039 168 C HN 0.545 nan 8.230 nan 0.000 0.470 169 Q N 0.034 119.755 119.800 -0.131 0.000 2.119 169 Q HA -0.197 4.145 4.340 0.003 0.000 0.201 169 Q C 2.201 178.147 176.000 -0.090 0.000 0.972 169 Q CA 1.203 56.951 55.803 -0.091 0.000 0.847 169 Q CB -0.288 28.396 28.738 -0.090 0.000 0.903 169 Q HN 0.720 nan 8.270 nan 0.000 0.433 170 E N 0.462 120.602 120.200 -0.099 0.000 2.118 170 E HA -0.187 4.165 4.350 0.003 0.000 0.195 170 E C 1.538 178.072 176.600 -0.111 0.000 0.992 170 E CA 1.037 57.379 56.400 -0.097 0.000 0.804 170 E CB 0.024 29.670 29.700 -0.089 0.000 0.741 170 E HN 0.338 nan 8.360 nan 0.000 0.458 171 A N -0.457 122.298 122.820 -0.109 0.000 2.178 171 A HA 0.243 4.564 4.320 0.003 0.000 0.211 171 A C 1.678 179.111 177.584 -0.251 0.000 1.157 171 A CA 0.989 52.941 52.037 -0.141 0.000 0.780 171 A CB 0.015 18.976 19.000 -0.065 0.000 0.828 171 A HN 0.452 nan 8.150 nan 0.000 0.476 172 G N -2.028 106.669 108.800 -0.172 0.000 2.159 172 G HA2 -0.131 3.831 3.960 0.003 0.000 0.227 172 G HA3 -0.131 3.831 3.960 0.003 0.000 0.227 172 G C -0.238 174.706 174.900 0.072 0.000 0.986 172 G CA 0.151 45.156 45.100 -0.159 0.000 0.651 172 G HN 0.365 nan 8.290 nan 0.000 0.523 173 L N 0.635 121.915 121.223 0.094 0.000 2.331 173 L HA 0.722 5.064 4.340 0.003 0.000 0.275 173 L C 0.750 177.682 176.870 0.103 0.000 1.022 173 L CA -1.120 53.821 54.840 0.167 0.000 0.812 173 L CB 1.947 44.110 42.059 0.174 0.000 1.257 173 L HN -0.064 nan 8.230 nan 0.000 0.435 174 V N 4.288 124.294 119.914 0.154 0.000 2.488 174 V HA 0.275 4.397 4.120 0.003 0.000 0.277 174 V C -1.970 174.207 176.094 0.139 0.000 1.046 174 V CA -1.182 61.187 62.300 0.115 0.000 0.986 174 V CB 1.004 32.892 31.823 0.108 0.000 0.989 174 V HN 0.621 nan 8.190 nan 0.000 0.475 175 P HA 0.371 nan 4.420 nan 0.000 0.292 175 P C -0.610 176.790 177.300 0.166 0.000 1.287 175 P CA -0.309 62.822 63.100 0.052 0.000 0.800 175 P CB 1.112 32.649 31.700 -0.272 0.000 0.945 176 I N 3.219 123.969 120.570 0.299 0.000 2.371 176 I HA 0.177 4.349 4.170 0.003 0.000 0.290 176 I C 0.340 176.624 176.117 0.280 0.000 1.028 176 I CA -0.794 60.636 61.300 0.216 0.000 1.345 176 I CB 1.328 39.446 38.000 0.196 0.000 1.407 176 I HN 0.005 nan 8.210 nan 0.000 0.501 177 V N 6.738 126.744 119.914 0.153 0.000 2.318 177 V HA 0.169 4.290 4.120 0.003 0.000 0.271 177 V C 0.244 176.367 176.094 0.048 0.000 1.030 177 V CA -0.398 61.974 62.300 0.119 0.000 0.844 177 V CB 1.173 32.989 31.823 -0.013 0.000 1.015 177 V HN 0.711 nan 8.190 nan 0.000 0.460 178 E N 8.054 128.300 120.200 0.077 0.000 2.173 178 E HA 0.362 4.714 4.350 0.003 0.000 0.249 178 E C -2.632 173.995 176.600 0.044 0.000 0.923 178 E CA -1.915 54.516 56.400 0.052 0.000 0.754 178 E CB 1.490 31.227 29.700 0.061 0.000 1.177 178 E HN 0.432 nan 8.360 nan 0.000 0.430 179 P HA 0.209 nan 4.420 nan 0.000 0.285 179 P C -1.105 176.203 177.300 0.014 0.000 1.448 179 P CA -0.352 62.752 63.100 0.007 0.000 0.953 179 P CB 0.721 32.406 31.700 -0.025 0.000 1.175 180 E N 3.379 123.590 120.200 0.019 0.000 2.081 180 E HA 0.267 4.619 4.350 0.003 0.000 0.281 180 E C -0.743 175.865 176.600 0.013 0.000 0.986 180 E CA -0.821 55.594 56.400 0.026 0.000 0.796 180 E CB 0.859 30.577 29.700 0.029 0.000 1.085 180 E HN 0.100 nan 8.360 nan 0.000 0.398 181 V N 6.621 126.544 119.914 0.015 0.000 2.439 181 V HA 0.081 4.203 4.120 0.003 0.000 0.271 181 V C 0.488 176.593 176.094 0.019 0.000 1.040 181 V CA -0.228 62.072 62.300 -0.001 0.000 1.002 181 V CB 0.504 32.321 31.823 -0.009 0.000 1.000 181 V HN 0.688 nan 8.190 nan 0.000 0.477 182 L N 6.630 127.858 121.223 0.008 0.000 2.360 182 L HA 0.250 4.592 4.340 0.003 0.000 0.276 182 L C 1.418 178.343 176.870 0.092 0.000 1.121 182 L CA 0.023 54.885 54.840 0.036 0.000 0.845 182 L CB 0.999 43.071 42.059 0.022 0.000 1.143 182 L HN 0.822 nan 8.230 nan 0.000 0.452 183 M N 1.415 121.085 119.600 0.118 0.000 2.514 183 M HA 0.042 4.524 4.480 0.003 0.000 0.258 183 M C 0.134 176.512 176.300 0.131 0.000 1.119 183 M CA 0.901 56.308 55.300 0.178 0.000 1.111 183 M CB 0.146 32.804 32.600 0.097 0.000 1.390 183 M HN 0.570 nan 8.290 nan 0.000 0.475 184 D N 0.535 120.984 120.400 0.083 0.000 2.720 184 D HA 0.322 4.964 4.640 0.003 0.000 0.285 184 D C 0.536 176.863 176.300 0.044 0.000 1.359 184 D CA -0.234 53.797 54.000 0.051 0.000 0.818 184 D CB -0.341 40.475 40.800 0.026 0.000 1.108 184 D HN 0.311 nan 8.370 nan 0.000 0.474 185 G N 1.085 109.919 108.800 0.058 0.000 2.510 185 G HA2 0.343 4.305 3.960 0.003 0.000 0.280 185 G HA3 0.343 4.305 3.960 0.003 0.000 0.280 185 G C -1.409 173.516 174.900 0.041 0.000 1.386 185 G CA -1.008 44.115 45.100 0.038 0.000 1.047 185 G HN -0.091 nan 8.290 nan 0.000 0.527 186 P HA 0.051 nan 4.420 nan 0.000 0.216 186 P C 1.039 178.366 177.300 0.046 0.000 1.153 186 P CA 1.901 65.019 63.100 0.030 0.000 0.858 186 P CB -0.064 31.649 31.700 0.022 0.000 0.789 187 S N 0.128 115.865 115.700 0.062 0.000 2.422 187 S HA 0.361 4.833 4.470 0.003 0.000 0.298 187 S C 0.607 175.319 174.600 0.186 0.000 1.118 187 S CA -0.619 57.641 58.200 0.101 0.000 1.083 187 S CB -0.026 63.228 63.200 0.091 0.000 0.971 187 S HN 0.052 nan 8.310 nan 0.000 0.478 188 R N 1.671 122.256 120.500 0.141 0.000 2.616 188 R HA 0.190 4.532 4.340 0.003 0.000 0.427 188 R C -0.186 176.074 176.300 -0.067 0.000 1.030 188 R CA -0.116 56.031 56.100 0.078 0.000 1.133 188 R CB 0.344 30.661 30.300 0.028 0.000 1.444 188 R HN 0.678 nan 8.270 nan 0.000 0.578 189 Q N 1.099 120.897 119.800 -0.003 0.000 2.155 189 Q HA 0.094 4.435 4.340 0.003 0.000 0.220 189 Q C -0.185 175.793 176.000 -0.036 0.000 0.819 189 Q CA -0.257 55.517 55.803 -0.049 0.000 1.032 189 Q CB 0.659 29.399 28.738 0.002 0.000 1.151 189 Q HN 0.450 nan 8.270 nan 0.000 0.487 190 H N -0.521 118.559 119.070 0.017 0.000 2.607 190 H HA 0.355 4.913 4.556 0.003 0.000 0.367 190 H C 0.276 175.618 175.328 0.022 0.000 1.181 190 H CA -0.206 55.854 56.048 0.021 0.000 1.402 190 H CB 0.832 30.608 29.762 0.024 0.000 1.474 190 H HN -0.007 nan 8.280 nan 0.000 0.596 191 S N 1.357 117.130 115.700 0.120 0.000 2.645 191 S HA 0.099 4.571 4.470 0.003 0.000 0.266 191 S C 1.383 176.049 174.600 0.110 0.000 1.258 191 S CA -0.661 57.575 58.200 0.061 0.000 0.990 191 S CB 0.847 64.082 63.200 0.058 0.000 0.967 191 S HN 0.771 nan 8.310 nan 0.000 0.556 192 I N 0.706 121.315 120.570 0.064 0.000 2.394 192 I HA -0.140 4.032 4.170 0.003 0.000 0.251 192 I C 2.008 178.208 176.117 0.138 0.000 1.136 192 I CA 1.341 62.695 61.300 0.089 0.000 1.425 192 I CB -0.538 37.484 38.000 0.037 0.000 1.079 192 I HN 0.844 nan 8.210 nan 0.000 0.425 193 T N 0.553 115.168 114.554 0.102 0.000 2.708 193 T HA -0.214 4.138 4.350 0.003 0.000 0.266 193 T C 1.931 176.741 174.700 0.183 0.000 1.037 193 T CA 1.548 63.717 62.100 0.115 0.000 1.146 193 T CB -0.289 68.610 68.868 0.051 0.000 0.865 193 T HN 0.255 nan 8.240 nan 0.000 0.435 194 R N 0.903 121.495 120.500 0.153 0.000 2.081 194 R HA -0.029 4.313 4.340 0.003 0.000 0.235 194 R C 2.594 178.977 176.300 0.138 0.000 1.131 194 R CA 1.490 57.674 56.100 0.140 0.000 0.960 194 R CB -1.410 28.971 30.300 0.135 0.000 0.856 194 R HN 0.472 nan 8.270 nan 0.000 0.436 195 C N -0.291 119.123 119.300 0.189 0.000 2.429 195 C HA -0.045 4.417 4.460 0.003 0.000 0.277 195 C C 2.494 177.564 174.990 0.134 0.000 1.262 195 C CA 0.689 59.796 59.018 0.148 0.000 1.733 195 C CB -1.566 26.292 27.740 0.198 0.000 2.010 195 C HN 0.629 nan 8.230 nan 0.000 0.483 196 F N 1.927 121.911 119.950 0.056 0.000 2.091 196 F HA -0.143 4.386 4.527 0.002 0.000 0.299 196 F C 2.372 178.197 175.800 0.043 0.000 1.103 196 F CA 2.380 60.411 58.000 0.053 0.000 1.228 196 F CB -0.365 38.672 39.000 0.062 0.000 0.984 196 F HN 0.212 nan 8.300 nan 0.000 0.477 197 E N -0.005 120.315 120.200 0.201 0.000 2.107 197 E HA -0.119 4.233 4.350 0.003 0.000 0.191 197 E C 2.542 179.126 176.600 -0.027 0.000 0.982 197 E CA 1.256 57.711 56.400 0.092 0.000 0.809 197 E CB -0.818 28.970 29.700 0.146 0.000 0.756 197 E HN 0.354 nan 8.360 nan 0.000 0.459 198 V N 1.236 121.143 119.914 -0.012 0.000 2.307 198 V HA -0.198 3.924 4.120 0.003 0.000 0.245 198 V C 2.305 178.363 176.094 -0.060 0.000 1.045 198 V CA 2.034 64.315 62.300 -0.033 0.000 1.024 198 V CB -0.768 31.034 31.823 -0.035 0.000 0.651 198 V HN 0.266 nan 8.190 nan 0.000 0.449 199 T N -0.489 114.016 114.554 -0.082 0.000 2.788 199 T HA -0.248 4.104 4.350 0.003 0.000 0.268 199 T C 1.920 176.538 174.700 -0.137 0.000 1.044 199 T CA 1.781 63.825 62.100 -0.093 0.000 1.139 199 T CB -0.181 68.637 68.868 -0.084 0.000 0.867 199 T HN 0.435 nan 8.240 nan 0.000 0.454 200 K N 0.734 120.987 120.400 -0.245 0.000 2.009 200 K HA -0.108 4.213 4.320 0.003 0.000 0.210 200 K C 2.181 178.733 176.600 -0.080 0.000 1.049 200 K CA 1.308 57.451 56.287 -0.241 0.000 0.929 200 K CB -0.362 31.925 32.500 -0.355 0.000 0.714 200 K HN 0.125 nan 8.250 nan 0.000 0.440 201 V N 0.588 120.467 119.914 -0.058 0.000 2.407 201 V HA -0.216 3.906 4.120 0.003 0.000 0.248 201 V C 2.289 178.412 176.094 0.049 0.000 1.055 201 V CA 1.459 63.765 62.300 0.009 0.000 1.049 201 V CB -0.136 31.684 31.823 -0.005 0.000 0.662 201 V HN 0.189 nan 8.190 nan 0.000 0.455 202 V N -0.271 119.647 119.914 0.006 0.000 2.307 202 V HA -0.233 3.889 4.120 0.003 0.000 0.245 202 V C 2.270 178.374 176.094 0.016 0.000 1.045 202 V CA 2.018 64.319 62.300 0.002 0.000 1.024 202 V CB -0.404 31.408 31.823 -0.018 0.000 0.651 202 V HN 0.436 nan 8.190 nan 0.000 0.449 203 L N -0.650 120.594 121.223 0.035 0.000 2.056 203 L HA -0.186 4.156 4.340 0.003 0.000 0.207 203 L C 2.576 179.557 176.870 0.184 0.000 1.078 203 L CA 2.012 56.912 54.840 0.100 0.000 0.749 203 L CB -0.860 41.255 42.059 0.093 0.000 0.901 203 L HN 0.489 nan 8.230 nan 0.000 0.433 204 H N 0.127 119.227 119.070 0.049 0.000 2.319 204 H HA -0.175 4.383 4.556 0.003 0.000 0.299 204 H C 2.138 177.500 175.328 0.057 0.000 1.092 204 H CA 2.375 58.453 56.048 0.050 0.000 1.302 204 H CB -0.098 29.662 29.762 -0.002 0.000 1.373 204 H HN 0.114 nan 8.280 nan 0.000 0.497 205 T N -0.076 114.478 114.554 -0.001 0.000 2.777 205 T HA -0.121 4.230 4.350 0.003 0.000 0.266 205 T C 2.272 176.910 174.700 -0.104 0.000 1.040 205 T CA 1.228 63.284 62.100 -0.074 0.000 1.141 205 T CB -0.503 68.373 68.868 0.014 0.000 0.868 205 T HN 0.147 nan 8.240 nan 0.000 0.444 206 V N 0.818 120.669 119.914 -0.104 0.000 2.255 206 V HA -0.150 3.972 4.120 0.003 0.000 0.247 206 V C 2.091 178.007 176.094 -0.297 0.000 1.051 206 V CA 1.742 63.910 62.300 -0.220 0.000 1.018 206 V CB -0.728 30.910 31.823 -0.309 0.000 0.641 206 V HN 0.438 nan 8.190 nan 0.000 0.445 207 F N 0.050 119.931 119.950 -0.115 0.000 2.325 207 F HA -0.071 4.458 4.527 0.003 0.000 0.299 207 F C 2.375 178.187 175.800 0.021 0.000 1.090 207 F CA 1.543 59.483 58.000 -0.100 0.000 1.392 207 F CB -0.270 38.588 39.000 -0.237 0.000 1.053 207 F HN 0.026 nan 8.300 nan 0.000 0.521 208 K N 0.428 120.840 120.400 0.019 0.000 2.057 208 K HA -0.173 4.148 4.320 0.003 0.000 0.207 208 K C 1.889 178.564 176.600 0.125 0.000 1.049 208 K CA 1.455 57.745 56.287 0.005 0.000 0.931 208 K CB 0.010 32.398 32.500 -0.187 0.000 0.714 208 K HN 0.139 nan 8.250 nan 0.000 0.440 209 E N 0.830 121.056 120.200 0.042 0.000 2.112 209 E HA -0.109 4.243 4.350 0.003 0.000 0.190 209 E C 2.189 178.820 176.600 0.053 0.000 0.979 209 E CA 0.585 57.003 56.400 0.031 0.000 0.814 209 E CB -0.132 29.549 29.700 -0.032 0.000 0.762 209 E HN 0.334 nan 8.360 nan 0.000 0.460 210 L N 0.130 121.396 121.223 0.072 0.000 2.042 210 L HA -0.182 4.159 4.340 0.003 0.000 0.210 210 L C 2.492 179.487 176.870 0.208 0.000 1.076 210 L CA 1.260 56.180 54.840 0.133 0.000 0.749 210 L CB -0.488 41.691 42.059 0.200 0.000 0.893 210 L HN 0.063 nan 8.230 nan 0.000 0.432 211 F N 0.986 121.053 119.950 0.196 0.000 2.134 211 F HA -0.197 4.333 4.527 0.004 0.000 0.299 211 F C 2.519 178.311 175.800 -0.014 0.000 1.097 211 F CA 1.576 59.625 58.000 0.081 0.000 1.264 211 F CB -0.074 39.039 39.000 0.188 0.000 1.001 211 F HN 0.060 nan 8.300 nan 0.000 0.479 212 E N 0.168 120.452 120.200 0.140 0.000 2.204 212 E HA -0.110 4.242 4.350 0.003 0.000 0.194 212 E C 1.927 178.466 176.600 -0.102 0.000 0.989 212 E CA 0.896 57.300 56.400 0.007 0.000 0.824 212 E CB -0.372 29.376 29.700 0.080 0.000 0.756 212 E HN 0.460 nan 8.360 nan 0.000 0.477 213 A N 1.010 123.778 122.820 -0.086 0.000 2.302 213 A HA 0.064 4.386 4.320 0.003 0.000 0.219 213 A C 0.414 177.904 177.584 -0.157 0.000 1.243 213 A CA -0.184 51.788 52.037 -0.109 0.000 0.856 213 A CB -0.346 18.602 19.000 -0.086 0.000 0.893 213 A HN 0.174 nan 8.150 nan 0.000 0.491 214 R N -1.705 118.650 120.500 -0.242 0.000 3.531 214 R HA -0.124 4.218 4.340 0.003 0.000 0.280 214 R C -0.591 175.569 176.300 -0.234 0.000 1.130 214 R CA 0.536 56.461 56.100 -0.292 0.000 0.757 214 R CB -2.592 27.567 30.300 -0.235 0.000 1.218 214 R HN 0.268 nan 8.270 nan 0.000 0.454 215 V N 1.366 121.163 119.914 -0.196 0.000 2.614 215 V HA 0.085 4.206 4.120 0.003 0.000 0.291 215 V C 0.800 176.787 176.094 -0.179 0.000 1.049 215 V CA -0.254 61.976 62.300 -0.117 0.000 1.038 215 V CB 1.237 33.063 31.823 0.005 0.000 0.980 215 V HN 0.203 nan 8.190 nan 0.000 0.481 216 L N 5.650 126.815 121.223 -0.097 0.000 2.342 216 L HA 0.301 4.643 4.340 0.003 0.000 0.285 216 L C 0.706 177.640 176.870 0.107 0.000 1.095 216 L CA 0.376 55.169 54.840 -0.078 0.000 0.843 216 L CB 0.102 42.133 42.059 -0.047 0.000 1.201 216 L HN 0.521 nan 8.230 nan 0.000 0.445 217 F N 1.560 121.548 119.950 0.064 0.000 2.216 217 F HA -0.131 4.398 4.527 0.002 0.000 0.300 217 F C 1.900 177.748 175.800 0.079 0.000 1.085 217 F CA 0.970 59.035 58.000 0.109 0.000 1.326 217 F CB -0.673 38.413 39.000 0.143 0.000 1.027 217 F HN 0.605 nan 8.300 nan 0.000 0.497 218 E N -0.776 119.560 120.200 0.228 0.000 2.478 218 E HA 0.032 4.384 4.350 0.003 0.000 0.198 218 E C 1.882 178.539 176.600 0.095 0.000 1.046 218 E CA 0.799 57.282 56.400 0.140 0.000 0.870 218 E CB -0.411 29.344 29.700 0.092 0.000 0.818 218 E HN 0.281 nan 8.360 nan 0.000 0.527 219 G N 0.591 109.447 108.800 0.092 0.000 4.331 219 G HA2 0.429 4.391 3.960 0.003 0.000 0.299 219 G HA3 0.429 4.391 3.960 0.003 0.000 0.299 219 G C -0.118 174.815 174.900 0.055 0.000 1.158 219 G CA -0.393 44.741 45.100 0.056 0.000 0.916 219 G HN 0.113 nan 8.290 nan 0.000 0.553 220 M N -1.155 118.491 119.600 0.076 0.000 2.618 220 M HA 0.741 5.223 4.480 0.003 0.000 0.281 220 M C -1.876 174.447 176.300 0.037 0.000 1.267 220 M CA -1.096 54.240 55.300 0.061 0.000 0.845 220 M CB 2.167 34.820 32.600 0.088 0.000 1.732 220 M HN -0.272 nan 8.290 nan 0.000 0.461 221 I N 2.277 122.854 120.570 0.010 0.000 2.569 221 I HA 0.511 4.683 4.170 0.003 0.000 0.296 221 I C -1.261 174.836 176.117 -0.032 0.000 1.028 221 I CA -0.743 60.533 61.300 -0.039 0.000 1.082 221 I CB 1.925 39.867 38.000 -0.097 0.000 1.264 221 I HN 0.744 nan 8.210 nan 0.000 0.429 222 L N 6.303 127.479 121.223 -0.078 0.000 2.289 222 L HA 0.426 4.768 4.340 0.003 0.000 0.285 222 L C -0.020 176.759 176.870 -0.152 0.000 1.049 222 L CA -0.039 54.746 54.840 -0.091 0.000 0.804 222 L CB 0.719 42.728 42.059 -0.084 0.000 1.195 222 L HN 0.618 nan 8.230 nan 0.000 0.428 223 K N 7.277 127.622 120.400 -0.091 0.000 2.540 223 K HA 0.521 4.843 4.320 0.003 0.000 0.218 223 K C -2.815 173.771 176.600 -0.023 0.000 1.017 223 K CA -1.567 54.677 56.287 -0.071 0.000 1.029 223 K CB 1.096 33.597 32.500 0.001 0.000 1.348 223 K HN 0.392 nan 8.250 nan 0.000 0.508 224 P HA 0.168 nan 4.420 nan 0.000 0.285 224 P C -1.052 176.358 177.300 0.184 0.000 1.285 224 P CA -0.686 62.441 63.100 0.045 0.000 0.854 224 P CB 0.849 32.554 31.700 0.009 0.000 1.180 225 N N 1.128 119.920 118.700 0.153 0.000 2.453 225 N HA 0.070 4.812 4.740 0.003 0.000 0.253 225 N C 0.183 175.828 175.510 0.226 0.000 1.252 225 N CA -0.033 53.120 53.050 0.172 0.000 0.917 225 N CB 0.196 38.742 38.487 0.097 0.000 1.117 225 N HN 0.394 nan 8.380 nan 0.000 0.442 226 M N 0.494 120.176 119.600 0.136 0.000 2.226 226 M HA 0.100 4.582 4.480 0.003 0.000 0.324 226 M C -0.001 176.306 176.300 0.011 0.000 1.112 226 M CA -0.649 54.644 55.300 -0.012 0.000 1.176 226 M CB 0.856 33.312 32.600 -0.240 0.000 1.430 226 M HN 0.219 nan 8.290 nan 0.000 0.462 227 V N 3.560 123.480 119.914 0.011 0.000 2.439 227 V HA 0.316 4.437 4.120 0.003 0.000 0.271 227 V C -0.128 175.965 176.094 -0.001 0.000 1.040 227 V CA 0.228 62.562 62.300 0.057 0.000 1.002 227 V CB -0.140 31.777 31.823 0.156 0.000 1.000 227 V HN 0.637 nan 8.190 nan 0.000 0.477 228 I N 3.616 124.201 120.570 0.025 0.000 2.842 228 I HA 0.406 4.577 4.170 0.003 0.000 0.297 228 I C -0.995 175.139 176.117 0.029 0.000 1.380 228 I CA -0.755 60.534 61.300 -0.019 0.000 1.018 228 I CB 2.520 40.478 38.000 -0.071 0.000 1.311 228 I HN 0.692 nan 8.210 nan 0.000 0.439 229 D N 4.719 125.105 120.400 -0.023 0.000 2.363 229 D HA 0.343 4.985 4.640 0.003 0.000 0.240 229 D C 0.538 176.689 176.300 -0.249 0.000 1.236 229 D CA -0.188 53.750 54.000 -0.104 0.000 0.927 229 D CB 0.325 41.067 40.800 -0.096 0.000 1.150 229 D HN 0.640 nan 8.370 nan 0.000 0.458 230 G N -0.793 107.603 108.800 -0.672 0.000 2.554 230 G HA2 -0.016 3.946 3.960 0.003 0.000 0.238 230 G HA3 -0.016 3.946 3.960 0.003 0.000 0.238 230 G C 0.685 175.445 174.900 -0.232 0.000 1.259 230 G CA -0.523 44.180 45.100 -0.662 0.000 0.843 230 G HN 0.561 nan 8.290 nan 0.000 0.582 231 K N -0.262 120.071 120.400 -0.112 0.000 2.152 231 K HA -0.120 4.202 4.320 0.003 0.000 0.206 231 K C 0.818 177.388 176.600 -0.051 0.000 1.048 231 K CA 1.638 57.894 56.287 -0.052 0.000 0.933 231 K CB 0.118 32.607 32.500 -0.017 0.000 0.721 231 K HN 0.448 nan 8.250 nan 0.000 0.447 232 D N -1.188 119.176 120.400 -0.060 0.000 2.340 232 D HA 0.099 4.741 4.640 0.003 0.000 0.217 232 D C -0.463 175.808 176.300 -0.049 0.000 1.081 232 D CA 0.208 54.184 54.000 -0.040 0.000 0.842 232 D CB 1.216 42.002 40.800 -0.023 0.000 0.934 232 D HN 0.179 nan 8.370 nan 0.000 0.511 233 A N 0.773 123.547 122.820 -0.078 0.000 3.234 233 A HA 0.219 4.540 4.320 0.003 0.000 0.247 233 A C -0.030 177.514 177.584 -0.066 0.000 0.938 233 A CA -0.550 51.446 52.037 -0.068 0.000 1.039 233 A CB 0.324 19.277 19.000 -0.078 0.000 1.197 233 A HN -0.173 nan 8.150 nan 0.000 0.498 234 R N 1.149 121.620 120.500 -0.047 0.000 2.248 234 R HA 0.295 4.637 4.340 0.003 0.000 0.337 234 R C 0.158 176.449 176.300 -0.015 0.000 1.085 234 R CA -0.222 55.859 56.100 -0.031 0.000 0.934 234 R CB 0.437 30.727 30.300 -0.016 0.000 1.034 234 R HN 0.456 nan 8.270 nan 0.000 0.465 235 I N 1.004 121.566 120.570 -0.014 0.000 3.971 235 I HA 0.102 4.274 4.170 0.003 0.000 0.303 235 I C 0.969 177.088 176.117 0.005 0.000 1.233 235 I CA -0.011 61.286 61.300 -0.005 0.000 1.346 235 I CB -0.896 37.098 38.000 -0.010 0.000 1.273 235 I HN 0.353 nan 8.210 nan 0.000 0.448 236 A N 2.657 125.478 122.820 0.002 0.000 2.548 236 A HA 0.245 4.567 4.320 0.003 0.000 0.247 236 A C 1.058 178.664 177.584 0.036 0.000 1.067 236 A CA 0.340 52.381 52.037 0.006 0.000 0.757 236 A CB -0.245 18.746 19.000 -0.014 0.000 0.996 236 A HN 0.485 nan 8.150 nan 0.000 0.504 237 S N 2.224 117.946 115.700 0.037 0.000 2.606 237 S HA 0.201 4.672 4.470 0.003 0.000 0.257 237 S C 1.244 175.912 174.600 0.112 0.000 1.327 237 S CA -0.118 58.120 58.200 0.063 0.000 0.984 237 S CB 0.580 63.806 63.200 0.043 0.000 0.941 237 S HN 0.759 nan 8.310 nan 0.000 0.576 238 V N 1.969 121.970 119.914 0.145 0.000 2.287 238 V HA -0.133 3.989 4.120 0.003 0.000 0.248 238 V C 3.337 179.530 176.094 0.164 0.000 1.053 238 V CA 2.685 65.124 62.300 0.232 0.000 1.027 238 V CB -2.080 29.827 31.823 0.141 0.000 0.646 238 V HN 1.024 nan 8.190 nan 0.000 0.447 239 E N -0.146 120.111 120.200 0.095 0.000 2.085 239 E HA -0.330 4.022 4.350 0.003 0.000 0.194 239 E C 2.125 178.745 176.600 0.033 0.000 0.994 239 E CA 1.708 58.145 56.400 0.062 0.000 0.801 239 E CB -0.606 29.120 29.700 0.043 0.000 0.743 239 E HN 0.803 nan 8.360 nan 0.000 0.453 240 E N -0.248 119.963 120.200 0.019 0.000 2.072 240 E HA -0.105 4.247 4.350 0.003 0.000 0.190 240 E C 2.260 178.844 176.600 -0.026 0.000 0.982 240 E CA 1.110 57.504 56.400 -0.010 0.000 0.803 240 E CB -0.040 29.651 29.700 -0.016 0.000 0.755 240 E HN 0.357 nan 8.360 nan 0.000 0.453 241 V N 1.435 121.310 119.914 -0.066 0.000 2.287 241 V HA -0.292 3.829 4.120 0.003 0.000 0.248 241 V C 2.496 178.516 176.094 -0.124 0.000 1.053 241 V CA 1.933 64.125 62.300 -0.179 0.000 1.027 241 V CB -0.836 30.661 31.823 -0.543 0.000 0.646 241 V HN 0.450 nan 8.190 nan 0.000 0.447 242 A N -0.536 122.250 122.820 -0.056 0.000 1.877 242 A HA -0.280 4.042 4.320 0.003 0.000 0.216 242 A C 2.279 179.891 177.584 0.048 0.000 1.186 242 A CA 2.091 54.127 52.037 -0.002 0.000 0.620 242 A CB -0.523 18.510 19.000 0.054 0.000 0.822 242 A HN 0.623 nan 8.150 nan 0.000 0.443 243 E N -0.270 119.957 120.200 0.045 0.000 2.047 243 E HA -0.178 4.173 4.350 0.003 0.000 0.191 243 E C 2.032 178.696 176.600 0.106 0.000 0.987 243 E CA 1.355 57.790 56.400 0.059 0.000 0.799 243 E CB -0.075 29.630 29.700 0.009 0.000 0.752 243 E HN 0.578 nan 8.360 nan 0.000 0.449 244 K N -0.398 120.058 120.400 0.094 0.000 2.097 244 K HA -0.069 4.253 4.320 0.003 0.000 0.205 244 K C 2.212 179.013 176.600 0.335 0.000 1.050 244 K CA 1.562 57.975 56.287 0.209 0.000 0.938 244 K CB -0.043 32.546 32.500 0.148 0.000 0.718 244 K HN 0.146 nan 8.250 nan 0.000 0.442 245 T N 1.221 115.888 114.554 0.189 0.000 2.674 245 T HA -0.130 4.221 4.350 0.003 0.000 0.265 245 T C 2.045 176.881 174.700 0.227 0.000 1.039 245 T CA 1.356 63.556 62.100 0.167 0.000 1.150 245 T CB -0.339 68.550 68.868 0.034 0.000 0.864 245 T HN -0.070 nan 8.240 nan 0.000 0.427 246 V N 1.085 121.144 119.914 0.242 0.000 2.332 246 V HA -0.237 3.885 4.120 0.003 0.000 0.248 246 V C 2.347 178.647 176.094 0.343 0.000 1.055 246 V CA 2.072 64.558 62.300 0.309 0.000 1.038 246 V CB -0.741 31.253 31.823 0.284 0.000 0.651 246 V HN 0.546 nan 8.190 nan 0.000 0.450 247 H N -0.377 118.829 119.070 0.226 0.000 2.290 247 H HA -0.168 4.389 4.556 0.002 0.000 0.298 247 H C 2.254 177.737 175.328 0.258 0.000 1.087 247 H CA 2.305 58.501 56.048 0.247 0.000 1.291 247 H CB -0.419 29.499 29.762 0.260 0.000 1.369 247 H HN 0.154 nan 8.280 nan 0.000 0.492 248 V N 0.125 120.185 119.914 0.243 0.000 2.407 248 V HA -0.191 3.931 4.120 0.003 0.000 0.248 248 V C 2.364 178.428 176.094 -0.050 0.000 1.055 248 V CA 1.826 64.088 62.300 -0.063 0.000 1.049 248 V CB -0.441 31.227 31.823 -0.259 0.000 0.662 248 V HN 0.434 nan 8.190 nan 0.000 0.455 249 L N -0.656 120.583 121.223 0.027 0.000 2.056 249 L HA -0.148 4.194 4.340 0.003 0.000 0.207 249 L C 2.578 179.553 176.870 0.175 0.000 1.078 249 L CA 1.706 56.510 54.840 -0.061 0.000 0.749 249 L CB -0.664 41.227 42.059 -0.281 0.000 0.901 249 L HN 0.217 nan 8.230 nan 0.000 0.433 250 K N -0.093 120.514 120.400 0.345 0.000 2.211 250 K HA -0.204 4.118 4.320 0.003 0.000 0.204 250 K C 2.109 178.770 176.600 0.101 0.000 1.047 250 K CA 1.256 57.721 56.287 0.298 0.000 0.935 250 K CB -0.084 32.531 32.500 0.191 0.000 0.728 250 K HN 0.434 nan 8.250 nan 0.000 0.452 251 Q N -0.662 119.140 119.800 0.003 0.000 2.269 251 Q HA -0.061 4.281 4.340 0.003 0.000 0.201 251 Q C 1.655 177.630 176.000 -0.041 0.000 0.946 251 Q CA 1.604 57.376 55.803 -0.051 0.000 0.877 251 Q CB 0.460 29.127 28.738 -0.118 0.000 0.963 251 Q HN 0.442 nan 8.270 nan 0.000 0.472 252 T N -4.416 110.101 114.554 -0.060 0.000 2.964 252 T HA 0.206 4.558 4.350 0.003 0.000 0.250 252 T C 0.466 174.981 174.700 -0.309 0.000 0.982 252 T CA -0.289 61.755 62.100 -0.093 0.000 0.959 252 T CB 0.279 69.123 68.868 -0.041 0.000 1.141 252 T HN -0.133 nan 8.240 nan 0.000 0.494 253 V N 4.281 123.984 119.914 -0.351 0.000 2.333 253 V HA 0.415 4.537 4.120 0.003 0.000 0.274 253 V C -2.530 173.365 176.094 -0.332 0.000 1.028 253 V CA -2.213 59.650 62.300 -0.728 0.000 0.851 253 V CB 0.809 32.182 31.823 -0.750 0.000 1.000 253 V HN 0.206 nan 8.190 nan 0.000 0.456 254 P HA -0.006 nan 4.420 nan 0.000 0.264 254 P C 0.848 178.212 177.300 0.107 0.000 1.179 254 P CA 0.325 63.306 63.100 -0.198 0.000 0.763 254 P CB 0.739 32.237 31.700 -0.337 0.000 0.806 255 A N 4.188 127.060 122.820 0.087 0.000 2.024 255 A HA -0.201 4.121 4.320 0.003 0.000 0.220 255 A C 2.110 179.745 177.584 0.085 0.000 1.164 255 A CA 2.050 54.083 52.037 -0.006 0.000 0.643 255 A CB -1.439 17.495 19.000 -0.110 0.000 0.806 255 A HN 0.572 nan 8.150 nan 0.000 0.451 256 A N -0.535 122.360 122.820 0.125 0.000 2.019 256 A HA 0.169 4.491 4.320 0.003 0.000 0.219 256 A C 1.127 178.825 177.584 0.191 0.000 1.164 256 A CA 0.955 53.094 52.037 0.170 0.000 0.644 256 A CB -0.758 18.404 19.000 0.270 0.000 0.805 256 A HN 0.332 nan 8.150 nan 0.000 0.449 257 V N 1.887 121.913 119.914 0.186 0.000 2.585 257 V HA 0.045 4.167 4.120 0.003 0.000 0.296 257 V C -0.859 175.357 176.094 0.204 0.000 1.035 257 V CA -0.384 62.012 62.300 0.159 0.000 1.084 257 V CB 1.087 32.922 31.823 0.020 0.000 0.953 257 V HN 0.391 nan 8.190 nan 0.000 0.483 258 P HA 0.139 nan 4.420 nan 0.000 0.222 258 P C 0.520 177.884 177.300 0.105 0.000 1.157 258 P CA 0.850 64.016 63.100 0.108 0.000 0.816 258 P CB 0.644 32.378 31.700 0.056 0.000 0.813 259 G N -0.286 108.538 108.800 0.040 0.000 2.696 259 G HA2 0.632 4.594 3.960 0.003 0.000 0.295 259 G HA3 0.632 4.594 3.960 0.003 0.000 0.295 259 G C -1.750 173.062 174.900 -0.146 0.000 1.398 259 G CA -0.470 44.616 45.100 -0.023 0.000 0.920 259 G HN -0.051 nan 8.290 nan 0.000 0.492 260 I N 1.155 121.584 120.570 -0.235 0.000 2.439 260 I HA 0.544 4.716 4.170 0.003 0.000 0.285 260 I C 0.088 175.916 176.117 -0.482 0.000 1.021 260 I CA -0.912 60.119 61.300 -0.448 0.000 1.091 260 I CB 2.203 39.786 38.000 -0.694 0.000 1.242 260 I HN 0.593 nan 8.210 nan 0.000 0.439 261 A N 7.096 129.671 122.820 -0.408 0.000 2.328 261 A HA 0.676 4.998 4.320 0.003 0.000 0.318 261 A C -0.674 176.801 177.584 -0.182 0.000 1.347 261 A CA -0.362 51.508 52.037 -0.278 0.000 0.842 261 A CB 0.034 18.897 19.000 -0.229 0.000 1.148 261 A HN 0.511 nan 8.150 nan 0.000 0.499 262 F N 1.584 121.566 119.950 0.053 0.000 2.496 262 F HA 0.364 4.892 4.527 0.003 0.000 0.344 262 F C 0.855 176.836 175.800 0.303 0.000 1.155 262 F CA -0.130 57.970 58.000 0.166 0.000 1.302 262 F CB 0.663 39.807 39.000 0.241 0.000 1.159 262 F HN 0.585 nan 8.300 nan 0.000 0.595 263 L N 0.096 121.583 121.223 0.441 0.000 2.418 263 L HA 0.469 4.811 4.340 0.003 0.000 0.265 263 L C 0.945 177.983 176.870 0.280 0.000 1.143 263 L CA -0.165 54.892 54.840 0.361 0.000 0.809 263 L CB 0.802 42.982 42.059 0.202 0.000 1.124 263 L HN 0.652 nan 8.230 nan 0.000 0.456 264 S N 0.306 116.053 115.700 0.078 0.000 2.388 264 S HA 0.194 4.666 4.470 0.003 0.000 0.223 264 S C 1.559 176.110 174.600 -0.080 0.000 1.034 264 S CA 0.339 58.394 58.200 -0.241 0.000 0.963 264 S CB -0.897 62.001 63.200 -0.502 0.000 0.827 264 S HN 1.851 nan 8.310 nan 0.000 0.481 265 G N 0.651 109.445 108.800 -0.010 0.000 2.168 265 G HA2 0.073 4.034 3.960 0.003 0.000 0.263 265 G HA3 0.073 4.034 3.960 0.003 0.000 0.263 265 G C 1.124 176.025 174.900 0.002 0.000 0.977 265 G CA 0.646 45.755 45.100 0.015 0.000 0.659 265 G HN 1.886 nan 8.290 nan 0.000 0.533 266 G N -1.752 107.035 108.800 -0.021 0.000 2.255 266 G HA2 -0.145 3.817 3.960 0.003 0.000 0.196 266 G HA3 -0.145 3.817 3.960 0.003 0.000 0.196 266 G C 0.309 175.190 174.900 -0.030 0.000 0.998 266 G CA 0.668 45.758 45.100 -0.017 0.000 0.656 266 G HN 1.055 nan 8.290 nan 0.000 0.490 267 Q N 1.689 121.460 119.800 -0.048 0.000 2.474 267 Q HA 0.440 4.782 4.340 0.003 0.000 0.256 267 Q C 1.252 177.203 176.000 -0.082 0.000 1.048 267 Q CA 0.704 56.474 55.803 -0.055 0.000 0.922 267 Q CB 0.485 29.186 28.738 -0.063 0.000 1.288 267 Q HN 0.560 nan 8.270 nan 0.000 0.484 268 T N -1.499 113.011 114.554 -0.075 0.000 2.802 268 T HA -0.020 4.332 4.350 0.003 0.000 0.305 268 T C 0.430 175.056 174.700 -0.124 0.000 1.053 268 T CA -0.627 61.427 62.100 -0.077 0.000 1.058 268 T CB 0.486 69.319 68.868 -0.057 0.000 0.988 268 T HN 0.435 nan 8.240 nan 0.000 0.539 269 D N 0.019 120.363 120.400 -0.093 0.000 2.123 269 D HA -0.103 4.538 4.640 0.003 0.000 0.196 269 D C 1.869 178.068 176.300 -0.168 0.000 0.992 269 D CA 1.530 55.464 54.000 -0.109 0.000 0.833 269 D CB -0.174 40.608 40.800 -0.030 0.000 0.954 269 D HN 0.870 nan 8.370 nan 0.000 0.455 270 E N 0.346 120.462 120.200 -0.140 0.000 2.076 270 E HA -0.122 4.230 4.350 0.003 0.000 0.190 270 E C 1.783 178.173 176.600 -0.350 0.000 0.979 270 E CA 0.419 56.702 56.400 -0.194 0.000 0.807 270 E CB 0.184 29.864 29.700 -0.033 0.000 0.761 270 E HN 0.246 nan 8.360 nan 0.000 0.454 271 E N 0.351 120.371 120.200 -0.300 0.000 2.065 271 E HA -0.267 4.085 4.350 0.003 0.000 0.201 271 E C 2.018 178.303 176.600 -0.526 0.000 1.016 271 E CA 1.336 57.456 56.400 -0.466 0.000 0.818 271 E CB -0.195 29.348 29.700 -0.262 0.000 0.749 271 E HN 0.323 nan 8.360 nan 0.000 0.453 272 A N 0.496 123.113 122.820 -0.338 0.000 1.933 272 A HA -0.182 4.139 4.320 0.003 0.000 0.218 272 A C 2.341 179.796 177.584 -0.214 0.000 1.175 272 A CA 1.922 53.778 52.037 -0.303 0.000 0.628 272 A CB -0.713 17.914 19.000 -0.620 0.000 0.814 272 A HN 0.203 nan 8.150 nan 0.000 0.444 273 T N -0.024 114.304 114.554 -0.376 0.000 2.770 273 T HA 0.070 4.422 4.350 0.003 0.000 0.263 273 T C 2.251 176.526 174.700 -0.709 0.000 1.039 273 T CA 1.432 63.211 62.100 -0.535 0.000 1.142 273 T CB -0.360 68.004 68.868 -0.840 0.000 0.868 273 T HN 0.573 nan 8.240 nan 0.000 0.435 274 A N 0.970 123.275 122.820 -0.858 0.000 1.898 274 A HA -0.097 4.225 4.320 0.003 0.000 0.216 274 A C 1.892 179.333 177.584 -0.238 0.000 1.181 274 A CA 1.521 53.144 52.037 -0.690 0.000 0.620 274 A CB -0.889 17.801 19.000 -0.517 0.000 0.819 274 A HN 0.667 nan 8.150 nan 0.000 0.442 275 H N -1.320 117.642 119.070 -0.179 0.000 2.321 275 H HA -0.119 4.439 4.556 0.003 0.000 0.300 275 H C 2.041 177.304 175.328 -0.108 0.000 1.087 275 H CA 1.322 57.295 56.048 -0.126 0.000 1.319 275 H CB -0.062 29.603 29.762 -0.162 0.000 1.379 275 H HN 0.414 nan 8.280 nan 0.000 0.501 276 L N 0.065 121.302 121.223 0.024 0.000 2.046 276 L HA -0.160 4.182 4.340 0.003 0.000 0.208 276 L C 2.482 179.399 176.870 0.079 0.000 1.077 276 L CA 1.586 56.462 54.840 0.060 0.000 0.747 276 L CB -0.727 41.420 42.059 0.147 0.000 0.896 276 L HN 0.114 nan 8.230 nan 0.000 0.432 277 S N -0.779 114.946 115.700 0.042 0.000 2.356 277 S HA -0.181 4.290 4.470 0.003 0.000 0.223 277 S C 2.185 176.863 174.600 0.130 0.000 1.032 277 S CA 1.259 59.528 58.200 0.115 0.000 1.005 277 S CB -0.518 62.809 63.200 0.213 0.000 0.867 277 S HN 0.667 nan 8.310 nan 0.000 0.449 278 A N 1.408 124.302 122.820 0.123 0.000 1.908 278 A HA -0.111 4.211 4.320 0.003 0.000 0.218 278 A C 2.265 179.912 177.584 0.105 0.000 1.181 278 A CA 1.874 53.982 52.037 0.118 0.000 0.627 278 A CB -0.694 18.379 19.000 0.121 0.000 0.818 278 A HN 0.642 nan 8.150 nan 0.000 0.445 279 M N -0.606 119.055 119.600 0.102 0.000 2.229 279 M HA -0.098 4.384 4.480 0.003 0.000 0.264 279 M C 1.218 177.605 176.300 0.145 0.000 1.063 279 M CA 1.011 56.385 55.300 0.123 0.000 1.114 279 M CB -0.324 32.352 32.600 0.127 0.000 1.387 279 M HN 0.365 nan 8.290 nan 0.000 0.420 280 N N 0.147 118.929 118.700 0.137 0.000 2.461 280 N HA 0.089 4.830 4.740 0.003 0.000 0.188 280 N C 0.759 176.328 175.510 0.099 0.000 1.134 280 N CA 0.463 53.589 53.050 0.126 0.000 0.878 280 N CB 0.295 38.856 38.487 0.124 0.000 0.972 280 N HN 0.218 nan 8.380 nan 0.000 0.456 281 A N -0.035 122.842 122.820 0.095 0.000 2.460 281 A HA 0.271 4.592 4.320 0.003 0.000 0.258 281 A C 1.366 178.991 177.584 0.068 0.000 1.300 281 A CA -0.210 51.874 52.037 0.077 0.000 0.913 281 A CB -0.124 18.924 19.000 0.079 0.000 1.031 281 A HN 0.141 nan 8.150 nan 0.000 0.512 282 L N -0.390 120.879 121.223 0.076 0.000 2.653 282 L HA 0.339 4.681 4.340 0.003 0.000 0.231 282 L C 1.228 178.130 176.870 0.053 0.000 1.153 282 L CA 0.458 55.338 54.840 0.068 0.000 0.933 282 L CB -0.405 41.706 42.059 0.086 0.000 1.175 282 L HN 0.592 nan 8.230 nan 0.000 0.473 283 G N 0.236 109.063 108.800 0.046 0.000 2.685 283 G HA2 -0.106 3.855 3.960 0.003 0.000 0.387 283 G HA3 -0.106 3.855 3.960 0.003 0.000 0.387 283 G C -0.159 174.753 174.900 0.020 0.000 1.324 283 G CA -0.567 44.550 45.100 0.028 0.000 0.878 283 G HN 0.330 nan 8.290 nan 0.000 0.527 284 A N -0.477 122.342 122.820 -0.003 0.000 2.520 284 A HA 0.577 4.899 4.320 0.003 0.000 0.245 284 A C 0.552 178.097 177.584 -0.064 0.000 1.072 284 A CA 0.671 52.692 52.037 -0.028 0.000 0.761 284 A CB -0.073 18.903 19.000 -0.040 0.000 1.004 284 A HN 1.311 nan 8.150 nan 0.000 0.499 285 L N 3.553 124.723 121.223 -0.090 0.000 2.354 285 L HA 0.455 4.797 4.340 0.003 0.000 0.264 285 L C -1.345 175.306 176.870 -0.365 0.000 1.008 285 L CA -1.821 52.888 54.840 -0.217 0.000 0.819 285 L CB 2.446 44.475 42.059 -0.050 0.000 1.339 285 L HN 0.574 nan 8.230 nan 0.000 0.420 286 P HA 0.018 nan 4.420 nan 0.000 0.241 286 P C -0.904 176.001 177.300 -0.658 0.000 1.191 286 P CA 0.662 63.292 63.100 -0.783 0.000 0.771 286 P CB 0.212 31.299 31.700 -1.021 0.000 0.929 287 W N -0.522 120.764 121.300 -0.022 0.000 3.031 287 W HA 0.426 5.088 4.660 0.002 0.000 0.337 287 W C -0.170 176.337 176.519 -0.020 0.000 1.187 287 W CA -1.155 56.170 57.345 -0.033 0.000 1.166 287 W CB 0.644 30.069 29.460 -0.060 0.000 1.437 287 W HN -0.462 nan 8.180 nan 0.000 0.551 288 K N 2.157 122.704 120.400 0.245 0.000 2.401 288 K HA 0.326 4.647 4.320 0.003 0.000 0.278 288 K C -0.350 176.342 176.600 0.153 0.000 1.018 288 K CA -0.218 56.160 56.287 0.151 0.000 0.981 288 K CB 0.781 33.319 32.500 0.063 0.000 0.933 288 K HN 0.400 nan 8.250 nan 0.000 0.477 289 L N 2.255 123.577 121.223 0.166 0.000 2.298 289 L HA 0.332 4.674 4.340 0.003 0.000 0.284 289 L C 0.625 177.587 176.870 0.153 0.000 1.013 289 L CA -0.378 54.565 54.840 0.172 0.000 0.824 289 L CB 1.736 44.000 42.059 0.341 0.000 1.221 289 L HN 0.661 nan 8.230 nan 0.000 0.418 290 T N 2.086 116.682 114.554 0.070 0.000 2.590 290 T HA 0.646 4.998 4.350 0.003 0.000 0.282 290 T C -1.334 173.400 174.700 0.057 0.000 0.989 290 T CA -0.404 61.723 62.100 0.045 0.000 1.091 290 T CB 1.167 69.923 68.868 -0.185 0.000 1.460 290 T HN 0.270 nan 8.240 nan 0.000 0.499 291 F N 0.408 120.230 119.950 -0.214 0.000 2.492 291 F HA 0.825 5.354 4.527 0.003 0.000 0.327 291 F C 0.141 175.739 175.800 -0.336 0.000 1.079 291 F CA -0.973 56.702 58.000 -0.541 0.000 0.967 291 F CB 1.765 40.019 39.000 -1.243 0.000 1.169 291 F HN 0.357 nan 8.300 nan 0.000 0.472 292 S N 2.606 118.253 115.700 -0.087 0.000 2.216 292 S HA 0.415 4.887 4.470 0.003 0.000 0.156 292 S C -1.658 173.142 174.600 0.333 0.000 1.665 292 S CA -0.421 57.818 58.200 0.065 0.000 1.262 292 S CB -0.557 62.662 63.200 0.032 0.000 1.207 292 S HN 0.516 nan 8.310 nan 0.000 0.427 293 Y N 1.068 121.559 120.300 0.317 0.000 2.334 293 Y HA 0.651 5.202 4.550 0.003 0.000 0.328 293 Y C 1.231 177.243 175.900 0.187 0.000 1.130 293 Y CA -0.785 57.452 58.100 0.228 0.000 1.163 293 Y CB 1.343 39.919 38.460 0.194 0.000 1.207 293 Y HN 0.495 nan 8.280 nan 0.000 0.471 294 G N 2.096 111.072 108.800 0.294 0.000 2.598 294 G HA2 0.026 3.988 3.960 0.003 0.000 0.225 294 G HA3 0.026 3.988 3.960 0.003 0.000 0.225 294 G C 1.379 176.371 174.900 0.154 0.000 1.631 294 G CA -0.194 45.022 45.100 0.192 0.000 0.821 294 G HN 0.539 nan 8.290 nan 0.000 0.610 295 R N 0.660 121.216 120.500 0.094 0.000 2.096 295 R HA -0.083 4.259 4.340 0.003 0.000 0.240 295 R C 2.767 179.098 176.300 0.052 0.000 1.139 295 R CA 1.591 57.727 56.100 0.060 0.000 0.952 295 R CB -0.413 29.898 30.300 0.019 0.000 0.854 295 R HN 0.344 nan 8.270 nan 0.000 0.436 296 A N 0.149 122.968 122.820 -0.001 0.000 2.172 296 A HA -0.029 4.293 4.320 0.003 0.000 0.216 296 A C 1.881 179.516 177.584 0.085 0.000 1.154 296 A CA 0.915 52.917 52.037 -0.057 0.000 0.701 296 A CB -0.101 18.681 19.000 -0.363 0.000 0.789 296 A HN 0.225 nan 8.150 nan 0.000 0.465 297 L N -2.102 119.240 121.223 0.197 0.000 2.556 297 L HA 0.095 4.437 4.340 0.003 0.000 0.226 297 L C 2.224 179.262 176.870 0.279 0.000 1.089 297 L CA 0.413 55.419 54.840 0.277 0.000 0.864 297 L CB 0.167 42.454 42.059 0.379 0.000 1.067 297 L HN 0.422 nan 8.230 nan 0.000 0.477 298 Q N -1.310 118.603 119.800 0.189 0.000 2.369 298 Q HA 0.189 4.530 4.340 0.003 0.000 0.254 298 Q C 2.203 178.308 176.000 0.175 0.000 0.858 298 Q CA 0.597 56.501 55.803 0.168 0.000 0.961 298 Q CB 0.577 29.422 28.738 0.177 0.000 1.119 298 Q HN 0.387 nan 8.270 nan 0.000 0.538 299 A N 1.686 124.585 122.820 0.132 0.000 1.873 299 A HA -0.214 4.108 4.320 0.003 0.000 0.218 299 A C 2.252 179.904 177.584 0.113 0.000 1.193 299 A CA 2.088 54.187 52.037 0.103 0.000 0.629 299 A CB -0.823 18.217 19.000 0.066 0.000 0.826 299 A HN 0.369 nan 8.150 nan 0.000 0.447 300 A N -0.537 122.357 122.820 0.123 0.000 1.933 300 A HA 0.193 4.515 4.320 0.003 0.000 0.218 300 A C 2.497 180.175 177.584 0.158 0.000 1.175 300 A CA 2.094 54.207 52.037 0.128 0.000 0.628 300 A CB -0.968 18.114 19.000 0.136 0.000 0.814 300 A HN 1.114 nan 8.150 nan 0.000 0.444 301 A N -0.587 122.350 122.820 0.195 0.000 1.898 301 A HA 0.004 4.326 4.320 0.003 0.000 0.216 301 A C 2.117 179.860 177.584 0.265 0.000 1.181 301 A CA 1.647 53.815 52.037 0.219 0.000 0.620 301 A CB -0.579 18.537 19.000 0.193 0.000 0.819 301 A HN 0.592 nan 8.150 nan 0.000 0.442 302 L N 0.011 121.391 121.223 0.262 0.000 2.017 302 L HA -0.138 4.204 4.340 0.003 0.000 0.208 302 L C 2.335 179.307 176.870 0.170 0.000 1.073 302 L CA 2.624 57.594 54.840 0.217 0.000 0.745 302 L CB -0.540 41.555 42.059 0.060 0.000 0.894 302 L HN 0.452 nan 8.230 nan 0.000 0.432 303 K N -0.915 119.553 120.400 0.113 0.000 2.063 303 K HA -0.185 4.136 4.320 0.003 0.000 0.208 303 K C 1.924 178.567 176.600 0.070 0.000 1.048 303 K CA 1.433 57.759 56.287 0.065 0.000 0.928 303 K CB -0.221 32.311 32.500 0.055 0.000 0.713 303 K HN 0.464 nan 8.250 nan 0.000 0.442 304 A N 0.073 122.965 122.820 0.119 0.000 1.968 304 A HA -0.146 4.175 4.320 0.003 0.000 0.217 304 A C 1.815 179.489 177.584 0.151 0.000 1.169 304 A CA 1.065 53.170 52.037 0.115 0.000 0.638 304 A CB -0.832 18.245 19.000 0.130 0.000 0.812 304 A HN 0.694 nan 8.150 nan 0.000 0.446 305 W N 0.385 121.690 121.300 0.007 0.000 2.379 305 W HA 0.078 4.740 4.660 0.003 0.000 0.307 305 W C 1.419 177.900 176.519 -0.063 0.000 1.200 305 W CA 1.834 59.173 57.345 -0.009 0.000 1.297 305 W CB -0.347 29.131 29.460 0.030 0.000 1.140 305 W HN 0.780 nan 8.180 nan 0.000 0.507 306 A N 0.113 122.800 122.820 -0.222 0.000 2.748 306 A HA -0.024 4.298 4.320 0.003 0.000 0.297 306 A C 1.540 178.620 177.584 -0.840 0.000 1.508 306 A CA 1.796 53.578 52.037 -0.426 0.000 0.799 306 A CB -2.117 16.735 19.000 -0.247 0.000 1.011 306 A HN 1.831 nan 8.150 nan 0.000 0.500 307 G N -1.773 105.978 108.800 -1.749 0.000 2.233 307 G HA2 -0.307 3.654 3.960 0.003 0.000 0.270 307 G HA3 -0.307 3.654 3.960 0.003 0.000 0.270 307 G C 0.010 174.182 174.900 -1.212 0.000 1.011 307 G CA 1.265 45.168 45.100 -1.994 0.000 0.762 307 G HN 1.213 nan 8.290 nan 0.000 0.511 308 K N -0.178 119.551 120.400 -1.118 0.000 2.450 308 K HA 0.309 4.631 4.320 0.003 0.000 0.257 308 K C 1.145 177.647 176.600 -0.163 0.000 0.953 308 K CA -0.718 55.300 56.287 -0.448 0.000 0.844 308 K CB 0.872 33.189 32.500 -0.305 0.000 1.103 308 K HN 0.118 nan 8.250 nan 0.000 0.429 309 N N 2.282 120.978 118.700 -0.007 0.000 2.132 309 N HA -0.225 4.517 4.740 0.003 0.000 0.191 309 N C 1.176 176.734 175.510 0.080 0.000 1.015 309 N CA 1.494 54.608 53.050 0.107 0.000 0.864 309 N CB 0.318 38.850 38.487 0.076 0.000 1.006 309 N HN 0.637 nan 8.380 nan 0.000 0.430 310 E N 0.362 120.576 120.200 0.024 0.000 2.338 310 E HA -0.120 4.232 4.350 0.003 0.000 0.197 310 E C 0.475 177.099 176.600 0.040 0.000 1.007 310 E CA 0.869 57.283 56.400 0.024 0.000 0.849 310 E CB -0.298 29.401 29.700 -0.002 0.000 0.774 310 E HN 0.282 nan 8.360 nan 0.000 0.506 311 N N 0.775 119.504 118.700 0.048 0.000 2.383 311 N HA 0.161 4.902 4.740 0.003 0.000 0.192 311 N C 1.617 177.236 175.510 0.182 0.000 1.141 311 N CA 0.008 53.109 53.050 0.085 0.000 0.851 311 N CB 0.043 38.552 38.487 0.037 0.000 0.976 311 N HN 0.274 nan 8.380 nan 0.000 0.465 312 I N -0.104 120.582 120.570 0.193 0.000 2.208 312 I HA -0.255 3.916 4.170 0.003 0.000 0.245 312 I C 1.829 178.022 176.117 0.126 0.000 1.097 312 I CA 1.004 62.419 61.300 0.190 0.000 1.363 312 I CB -0.017 38.066 38.000 0.138 0.000 1.051 312 I HN -0.049 nan 8.210 nan 0.000 0.413 313 V N -0.051 119.922 119.914 0.098 0.000 2.358 313 V HA -0.230 3.891 4.120 0.003 0.000 0.246 313 V C 2.304 178.452 176.094 0.089 0.000 1.047 313 V CA 1.550 63.899 62.300 0.081 0.000 1.035 313 V CB -0.253 31.606 31.823 0.061 0.000 0.658 313 V HN 0.325 nan 8.190 nan 0.000 0.452 314 V N 0.080 120.049 119.914 0.092 0.000 2.427 314 V HA -0.192 3.929 4.120 0.003 0.000 0.248 314 V C 2.536 178.702 176.094 0.120 0.000 1.051 314 V CA 2.083 64.436 62.300 0.090 0.000 1.048 314 V CB -0.260 31.607 31.823 0.073 0.000 0.666 314 V HN 0.516 nan 8.190 nan 0.000 0.456 315 A N -1.207 121.705 122.820 0.154 0.000 1.898 315 A HA -0.245 4.077 4.320 0.003 0.000 0.216 315 A C 2.060 179.748 177.584 0.174 0.000 1.181 315 A CA 1.801 53.947 52.037 0.181 0.000 0.620 315 A CB -0.501 18.637 19.000 0.231 0.000 0.819 315 A HN 0.649 nan 8.150 nan 0.000 0.442 316 Q N -0.519 119.371 119.800 0.149 0.000 2.096 316 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 316 Q C 2.521 178.630 176.000 0.181 0.000 0.982 316 Q CA 2.327 58.241 55.803 0.185 0.000 0.850 316 Q CB -0.387 28.430 28.738 0.131 0.000 0.901 316 Q HN 0.714 nan 8.270 nan 0.000 0.422 317 K N 0.668 121.147 120.400 0.131 0.000 2.097 317 K HA -0.016 4.306 4.320 0.003 0.000 0.206 317 K C 2.025 178.706 176.600 0.135 0.000 1.049 317 K CA 1.388 57.738 56.287 0.105 0.000 0.933 317 K CB -1.072 31.472 32.500 0.075 0.000 0.717 317 K HN 0.353 nan 8.250 nan 0.000 0.442 318 A N 0.215 123.133 122.820 0.164 0.000 1.873 318 A HA 0.085 4.407 4.320 0.003 0.000 0.215 318 A C 2.188 179.923 177.584 0.250 0.000 1.186 318 A CA 1.677 53.831 52.037 0.194 0.000 0.616 318 A CB -0.590 18.518 19.000 0.179 0.000 0.823 318 A HN 0.656 nan 8.150 nan 0.000 0.442 319 F N 0.871 120.877 119.950 0.094 0.000 2.095 319 F HA -0.249 4.280 4.527 0.003 0.000 0.298 319 F C 2.432 178.275 175.800 0.073 0.000 1.104 319 F CA 1.398 59.441 58.000 0.072 0.000 1.232 319 F CB -1.075 37.947 39.000 0.037 0.000 0.987 319 F HN 0.306 nan 8.300 nan 0.000 0.475 320 C N -0.009 119.192 119.300 -0.164 0.000 2.413 320 C HA -0.227 4.234 4.460 0.003 0.000 0.277 320 C C 2.737 177.663 174.990 -0.106 0.000 1.265 320 C CA 1.651 60.520 59.018 -0.249 0.000 1.752 320 C CB -1.802 25.893 27.740 -0.075 0.000 1.998 320 C HN 0.730 nan 8.230 nan 0.000 0.489 321 H N 0.835 119.869 119.070 -0.060 0.000 2.326 321 H HA -0.042 4.516 4.556 0.003 0.000 0.301 321 H C 2.470 177.789 175.328 -0.015 0.000 1.081 321 H CA 1.644 57.685 56.048 -0.011 0.000 1.334 321 H CB -0.158 29.622 29.762 0.030 0.000 1.385 321 H HN 0.244 nan 8.280 nan 0.000 0.504 322 R N 0.108 120.529 120.500 -0.131 0.000 2.092 322 R HA 0.000 4.342 4.340 0.003 0.000 0.231 322 R C 2.460 178.629 176.300 -0.219 0.000 1.119 322 R CA 0.873 56.868 56.100 -0.174 0.000 0.970 322 R CB -0.577 29.732 30.300 0.015 0.000 0.864 322 R HN 0.455 nan 8.270 nan 0.000 0.440 323 A N 1.400 124.063 122.820 -0.261 0.000 1.883 323 A HA -0.208 4.114 4.320 0.003 0.000 0.217 323 A C 2.252 179.729 177.584 -0.178 0.000 1.186 323 A CA 1.536 53.401 52.037 -0.287 0.000 0.624 323 A CB -0.489 18.214 19.000 -0.495 0.000 0.822 323 A HN 0.236 nan 8.150 nan 0.000 0.444 324 R N -1.277 119.137 120.500 -0.143 0.000 2.075 324 R HA -0.107 4.235 4.340 0.003 0.000 0.232 324 R C 2.078 178.382 176.300 0.006 0.000 1.126 324 R CA 1.708 57.800 56.100 -0.014 0.000 0.963 324 R CB -0.267 30.035 30.300 0.004 0.000 0.858 324 R HN 0.405 nan 8.270 nan 0.000 0.435 325 M N 0.945 120.474 119.600 -0.119 0.000 2.117 325 M HA -0.143 4.339 4.480 0.003 0.000 0.262 325 M C 1.652 177.896 176.300 -0.093 0.000 1.065 325 M CA 1.458 56.739 55.300 -0.031 0.000 1.114 325 M CB -1.147 31.369 32.600 -0.141 0.000 1.361 325 M HN 0.193 nan 8.290 nan 0.000 0.408 326 N N -0.543 118.007 118.700 -0.250 0.000 2.270 326 N HA -0.160 4.582 4.740 0.003 0.000 0.181 326 N C 1.641 177.050 175.510 -0.167 0.000 1.016 326 N CA 1.013 53.807 53.050 -0.426 0.000 0.870 326 N CB -0.596 37.298 38.487 -0.989 0.000 0.979 326 N HN 0.461 nan 8.380 nan 0.000 0.431 327 H N 1.550 120.564 119.070 -0.093 0.000 2.319 327 H HA -0.007 4.551 4.556 0.003 0.000 0.297 327 H C 2.080 177.470 175.328 0.103 0.000 1.097 327 H CA 1.521 57.635 56.048 0.109 0.000 1.285 327 H CB -0.460 29.344 29.762 0.070 0.000 1.368 327 H HN 0.099 nan 8.280 nan 0.000 0.495 328 L N -0.465 120.721 121.223 -0.062 0.000 2.083 328 L HA -0.118 4.223 4.340 0.003 0.000 0.209 328 L C 2.883 179.776 176.870 0.039 0.000 1.083 328 L CA 0.964 55.770 54.840 -0.056 0.000 0.752 328 L CB -0.684 41.438 42.059 0.105 0.000 0.899 328 L HN 0.439 nan 8.230 nan 0.000 0.433 329 A N 0.163 123.021 122.820 0.062 0.000 1.902 329 A HA -0.178 4.143 4.320 0.003 0.000 0.217 329 A C 2.520 180.160 177.584 0.094 0.000 1.181 329 A CA 1.678 53.755 52.037 0.067 0.000 0.623 329 A CB -0.739 18.225 19.000 -0.061 0.000 0.818 329 A HN 0.390 nan 8.150 nan 0.000 0.443 330 A N -0.650 122.243 122.820 0.123 0.000 2.076 330 A HA 0.018 4.340 4.320 0.003 0.000 0.220 330 A C 1.886 179.518 177.584 0.080 0.000 1.160 330 A CA 1.411 53.540 52.037 0.155 0.000 0.653 330 A CB -0.481 18.663 19.000 0.239 0.000 0.801 330 A HN 0.482 nan 8.150 nan 0.000 0.455 331 L N -1.433 119.798 121.223 0.014 0.000 2.607 331 L HA 0.236 4.578 4.340 0.003 0.000 0.228 331 L C 1.581 178.471 176.870 0.033 0.000 1.123 331 L CA 0.401 55.238 54.840 -0.005 0.000 0.890 331 L CB -0.110 41.894 42.059 -0.092 0.000 1.103 331 L HN 0.518 nan 8.230 nan 0.000 0.468 332 G N 0.513 109.354 108.800 0.068 0.000 2.179 332 G HA2 -0.325 3.636 3.960 0.003 0.000 0.257 332 G HA3 -0.325 3.636 3.960 0.003 0.000 0.257 332 G C 0.657 175.611 174.900 0.090 0.000 1.010 332 G CA 0.509 45.663 45.100 0.091 0.000 0.736 332 G HN 0.529 nan 8.290 nan 0.000 0.513 333 Q N -2.134 117.717 119.800 0.085 0.000 2.247 333 Q HA 0.217 4.559 4.340 0.003 0.000 0.211 333 Q C 0.912 176.973 176.000 0.102 0.000 0.861 333 Q CA -0.632 55.208 55.803 0.062 0.000 0.949 333 Q CB 0.639 29.384 28.738 0.012 0.000 1.115 333 Q HN 0.621 nan 8.270 nan 0.000 0.507 334 W N 2.906 124.190 121.300 -0.026 0.000 2.216 334 W HA 0.151 4.813 4.660 0.003 0.000 0.326 334 W C 0.155 176.666 176.519 -0.014 0.000 1.319 334 W CA 0.498 57.828 57.345 -0.025 0.000 1.213 334 W CB 0.735 30.177 29.460 -0.029 0.000 1.171 334 W HN -0.121 nan 8.180 nan 0.000 0.557 335 T N 2.451 116.506 114.554 -0.833 0.000 2.906 335 T HA 0.253 4.605 4.350 0.003 0.000 0.295 335 T C 0.468 174.192 174.700 -1.627 0.000 1.075 335 T CA -0.940 60.576 62.100 -0.973 0.000 1.005 335 T CB 1.826 70.431 68.868 -0.438 0.000 1.136 335 T HN 0.440 nan 8.240 nan 0.000 0.498 336 K N 0.820 120.510 120.400 -1.183 0.000 2.147 336 K HA -0.096 4.226 4.320 0.003 0.000 0.205 336 K C 1.231 177.594 176.600 -0.395 0.000 1.049 336 K CA 1.995 57.841 56.287 -0.735 0.000 0.936 336 K CB -0.969 31.361 32.500 -0.283 0.000 0.722 336 K HN 0.709 nan 8.250 nan 0.000 0.446 337 D N 0.483 120.681 120.400 -0.337 0.000 2.149 337 D HA -0.202 4.439 4.640 0.003 0.000 0.194 337 D C 1.534 177.738 176.300 -0.160 0.000 1.001 337 D CA 1.476 55.359 54.000 -0.195 0.000 0.849 337 D CB -0.109 40.592 40.800 -0.165 0.000 0.939 337 D HN 0.425 nan 8.370 nan 0.000 0.449 338 Q N -0.170 119.485 119.800 -0.241 0.000 2.482 338 Q HA -0.036 4.306 4.340 0.003 0.000 0.209 338 Q C 1.335 177.369 176.000 0.057 0.000 0.961 338 Q CA 0.326 56.062 55.803 -0.112 0.000 0.945 338 Q CB 0.280 28.924 28.738 -0.157 0.000 1.012 338 Q HN 0.323 nan 8.270 nan 0.000 0.515 339 E N 0.579 120.823 120.200 0.073 0.000 2.208 339 E HA -0.069 4.282 4.350 0.003 0.000 0.193 339 E C 0.989 177.666 176.600 0.129 0.000 0.988 339 E CA 0.820 57.380 56.400 0.268 0.000 0.828 339 E CB -0.007 29.851 29.700 0.263 0.000 0.763 339 E HN 0.295 nan 8.360 nan 0.000 0.478 340 K N 0.000 120.423 120.400 0.038 0.000 2.780 340 K HA 0.000 4.322 4.320 0.003 0.000 0.191 340 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 340 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 340 K HN 0.000 nan 8.250 nan 0.000 0.543