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 2dr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.984 122.358 120.400 -0.044 0.000 2.473 2 K HA 0.491 4.820 4.320 0.015 0.000 0.246 2 K C 0.861 177.426 176.600 -0.058 0.000 1.011 2 K CA -0.218 56.034 56.287 -0.059 0.000 0.984 2 K CB 1.191 33.666 32.500 -0.043 0.000 1.250 2 K HN 0.273 nan 8.250 nan 0.000 0.454 3 V N 2.823 122.675 119.914 -0.104 0.000 2.275 3 V HA -0.530 3.599 4.120 0.015 0.000 0.165 3 V C 1.955 178.063 176.094 0.023 0.000 0.956 3 V CA 2.650 64.913 62.300 -0.062 0.000 1.690 3 V CB -1.429 30.365 31.823 -0.048 0.000 1.014 3 V HN 1.001 nan 8.190 nan 0.000 0.453 4 E N -0.555 119.652 120.200 0.013 0.000 2.200 4 E HA -0.341 4.018 4.350 0.015 0.000 0.211 4 E C 2.064 178.660 176.600 -0.006 0.000 1.048 4 E CA 2.145 58.551 56.400 0.009 0.000 0.851 4 E CB -0.112 29.585 29.700 -0.005 0.000 0.747 4 E HN 0.829 nan 8.360 nan 0.000 0.462 5 E N 0.078 120.270 120.200 -0.013 0.000 2.051 5 E HA -0.134 4.225 4.350 0.015 0.000 0.189 5 E C 2.245 178.831 176.600 -0.023 0.000 0.979 5 E CA 0.516 56.904 56.400 -0.021 0.000 0.803 5 E CB -0.231 29.457 29.700 -0.019 0.000 0.761 5 E HN 0.396 nan 8.360 nan 0.000 0.451 6 I N 1.384 121.952 120.570 -0.003 0.000 2.315 6 I HA -0.232 3.946 4.170 0.015 0.000 0.251 6 I C 2.415 178.497 176.117 -0.059 0.000 1.125 6 I CA 1.076 62.386 61.300 0.016 0.000 1.392 6 I CB -1.037 37.024 38.000 0.102 0.000 1.065 6 I HN 0.074 nan 8.210 nan 0.000 0.424 7 L N -0.160 121.027 121.223 -0.060 0.000 2.240 7 L HA -0.091 4.257 4.340 0.015 0.000 0.211 7 L C 2.529 179.281 176.870 -0.197 0.000 1.106 7 L CA 0.696 55.426 54.840 -0.185 0.000 0.793 7 L CB -0.478 41.533 42.059 -0.080 0.000 0.927 7 L HN 0.258 nan 8.230 nan 0.000 0.446 8 E N 1.117 121.246 120.200 -0.118 0.000 2.072 8 E HA -0.197 4.162 4.350 0.015 0.000 0.191 8 E C 1.950 178.478 176.600 -0.121 0.000 0.985 8 E CA 1.128 57.466 56.400 -0.104 0.000 0.801 8 E CB 0.214 29.875 29.700 -0.065 0.000 0.750 8 E HN 0.456 nan 8.360 nan 0.000 0.452 9 K N 0.034 120.365 120.400 -0.114 0.000 2.217 9 K HA -0.013 4.316 4.320 0.015 0.000 0.202 9 K C 2.115 178.617 176.600 -0.164 0.000 1.051 9 K CA 0.727 56.951 56.287 -0.105 0.000 0.952 9 K CB -0.018 32.444 32.500 -0.064 0.000 0.736 9 K HN 0.045 nan 8.250 nan 0.000 0.453 10 A N 1.807 124.457 122.820 -0.284 0.000 1.902 10 A HA -0.134 4.195 4.320 0.015 0.000 0.217 10 A C 2.095 179.459 177.584 -0.366 0.000 1.181 10 A CA 1.166 52.915 52.037 -0.480 0.000 0.623 10 A CB -0.688 17.684 19.000 -1.046 0.000 0.818 10 A HN 0.161 nan 8.150 nan 0.000 0.443 11 L N -0.445 120.602 121.223 -0.293 0.000 2.129 11 L HA -0.265 4.083 4.340 0.015 0.000 0.212 11 L C 2.403 179.180 176.870 -0.155 0.000 1.087 11 L CA 1.783 56.494 54.840 -0.214 0.000 0.757 11 L CB -0.810 41.148 42.059 -0.167 0.000 0.896 11 L HN 0.512 nan 8.230 nan 0.000 0.434 12 E N 0.112 120.234 120.200 -0.130 0.000 2.265 12 E HA -0.183 4.176 4.350 0.015 0.000 0.196 12 E C 2.188 178.746 176.600 -0.070 0.000 0.996 12 E CA 0.890 57.239 56.400 -0.085 0.000 0.832 12 E CB -0.052 29.610 29.700 -0.065 0.000 0.756 12 E HN 0.556 nan 8.360 nan 0.000 0.491 13 L N 0.040 121.210 121.223 -0.088 0.000 2.354 13 L HA -0.002 4.347 4.340 0.015 0.000 0.212 13 L C 2.312 179.157 176.870 -0.043 0.000 1.091 13 L CA 0.341 55.155 54.840 -0.045 0.000 0.828 13 L CB 0.047 42.093 42.059 -0.021 0.000 0.973 13 L HN 0.117 nan 8.230 nan 0.000 0.461 14 V N -3.714 116.145 119.914 -0.092 0.000 3.523 14 V HA 0.241 4.370 4.120 0.015 0.000 0.255 14 V C 1.110 177.122 176.094 -0.136 0.000 1.226 14 V CA -0.184 62.061 62.300 -0.092 0.000 1.092 14 V CB 0.073 31.834 31.823 -0.104 0.000 0.817 14 V HN 0.052 nan 8.190 nan 0.000 0.458 15 I N 2.884 123.366 120.570 -0.147 0.000 2.441 15 I HA 0.330 4.509 4.170 0.015 0.000 0.287 15 I C -2.281 173.740 176.117 -0.160 0.000 1.049 15 I CA -1.771 59.419 61.300 -0.182 0.000 1.381 15 I CB 1.076 38.984 38.000 -0.153 0.000 1.409 15 I HN 0.107 nan 8.210 nan 0.000 0.523 16 P HA -0.022 nan 4.420 nan 0.000 0.268 16 P C -0.719 176.561 177.300 -0.034 0.000 1.204 16 P CA -0.186 62.843 63.100 -0.118 0.000 0.768 16 P CB 0.395 31.960 31.700 -0.225 0.000 0.842 17 D N 2.716 123.135 120.400 0.032 0.000 2.417 17 D HA -0.059 4.590 4.640 0.015 0.000 0.250 17 D C 1.291 177.630 176.300 0.064 0.000 1.166 17 D CA 0.014 54.036 54.000 0.037 0.000 0.881 17 D CB 0.592 41.420 40.800 0.048 0.000 1.164 17 D HN 0.498 nan 8.370 nan 0.000 0.467 18 E N 2.811 123.037 120.200 0.044 0.000 2.279 18 E HA -0.321 4.038 4.350 0.015 0.000 0.205 18 E C 0.762 177.410 176.600 0.080 0.000 1.028 18 E CA 1.170 57.605 56.400 0.058 0.000 0.830 18 E CB 0.024 29.745 29.700 0.035 0.000 0.736 18 E HN 0.439 nan 8.360 nan 0.000 0.478 19 E N 0.958 121.204 120.200 0.076 0.000 2.072 19 E HA -0.157 4.202 4.350 0.015 0.000 0.190 19 E C 1.916 178.580 176.600 0.107 0.000 0.982 19 E CA 1.178 57.625 56.400 0.077 0.000 0.803 19 E CB -0.164 29.573 29.700 0.061 0.000 0.755 19 E HN 0.574 nan 8.360 nan 0.000 0.453 20 E N 0.625 120.910 120.200 0.140 0.000 2.106 20 E HA -0.121 4.237 4.350 0.015 0.000 0.192 20 E C 2.055 178.820 176.600 0.275 0.000 0.984 20 E CA 0.978 57.496 56.400 0.197 0.000 0.806 20 E CB 0.255 30.106 29.700 0.251 0.000 0.750 20 E HN -0.012 nan 8.360 nan 0.000 0.458 21 V N 1.790 121.888 119.914 0.308 0.000 2.255 21 V HA -0.314 3.815 4.120 0.015 0.000 0.247 21 V C 2.683 178.931 176.094 0.256 0.000 1.051 21 V CA 2.358 64.889 62.300 0.385 0.000 1.018 21 V CB -0.880 31.101 31.823 0.262 0.000 0.641 21 V HN 0.355 nan 8.190 nan 0.000 0.445 22 R N 1.008 121.606 120.500 0.163 0.000 2.080 22 R HA -0.272 4.077 4.340 0.015 0.000 0.236 22 R C 2.400 178.757 176.300 0.094 0.000 1.137 22 R CA 2.460 58.627 56.100 0.113 0.000 0.943 22 R CB -0.514 29.834 30.300 0.079 0.000 0.846 22 R HN 0.512 nan 8.270 nan 0.000 0.431 23 K N -0.376 120.075 120.400 0.085 0.000 2.059 23 K HA -0.160 4.169 4.320 0.015 0.000 0.212 23 K C 2.018 178.625 176.600 0.011 0.000 1.050 23 K CA 2.053 58.367 56.287 0.046 0.000 0.927 23 K CB -0.560 31.969 32.500 0.049 0.000 0.714 23 K HN 0.437 nan 8.250 nan 0.000 0.447 24 G N 0.908 109.721 108.800 0.023 0.000 2.402 24 G HA2 -0.213 3.756 3.960 0.015 0.000 0.216 24 G HA3 -0.213 3.756 3.960 0.015 0.000 0.216 24 G C 1.415 176.313 174.900 -0.003 0.000 1.162 24 G CA 0.308 45.349 45.100 -0.100 0.000 0.777 24 G HN 0.206 nan 8.290 nan 0.000 0.539 25 R N 0.603 121.203 120.500 0.166 0.000 2.081 25 R HA -0.046 4.303 4.340 0.015 0.000 0.235 25 R C 2.273 178.614 176.300 0.069 0.000 1.131 25 R CA 1.222 57.428 56.100 0.176 0.000 0.960 25 R CB -0.882 29.505 30.300 0.145 0.000 0.856 25 R HN 0.563 nan 8.270 nan 0.000 0.436 26 E N 0.711 120.937 120.200 0.044 0.000 2.118 26 E HA -0.152 4.207 4.350 0.015 0.000 0.195 26 E C 1.782 178.381 176.600 -0.001 0.000 0.992 26 E CA 1.244 57.656 56.400 0.020 0.000 0.804 26 E CB 0.073 29.784 29.700 0.020 0.000 0.741 26 E HN 0.329 nan 8.360 nan 0.000 0.458 27 A N 1.397 124.201 122.820 -0.026 0.000 1.898 27 A HA -0.176 4.153 4.320 0.015 0.000 0.214 27 A C 1.971 179.535 177.584 -0.034 0.000 1.183 27 A CA 1.330 53.337 52.037 -0.051 0.000 0.622 27 A CB -0.534 18.405 19.000 -0.102 0.000 0.824 27 A HN 0.482 nan 8.150 nan 0.000 0.444 28 E N 0.068 120.244 120.200 -0.041 0.000 2.085 28 E HA -0.282 4.077 4.350 0.015 0.000 0.194 28 E C 1.730 178.339 176.600 0.015 0.000 0.994 28 E CA 1.700 58.121 56.400 0.034 0.000 0.801 28 E CB -0.306 29.424 29.700 0.051 0.000 0.743 28 E HN 0.487 nan 8.360 nan 0.000 0.453 29 E N 0.910 121.105 120.200 -0.009 0.000 2.077 29 E HA -0.237 4.122 4.350 0.015 0.000 0.193 29 E C 1.938 178.547 176.600 0.015 0.000 0.989 29 E CA 1.665 58.061 56.400 -0.008 0.000 0.800 29 E CB -0.197 29.503 29.700 -0.001 0.000 0.746 29 E HN 0.407 nan 8.360 nan 0.000 0.452 30 E N -0.112 120.094 120.200 0.011 0.000 2.051 30 E HA -0.174 4.185 4.350 0.015 0.000 0.192 30 E C 1.922 178.526 176.600 0.007 0.000 0.991 30 E CA 1.083 57.487 56.400 0.007 0.000 0.799 30 E CB -0.672 29.025 29.700 -0.004 0.000 0.748 30 E HN 0.297 nan 8.360 nan 0.000 0.449 31 L N 1.060 122.293 121.223 0.017 0.000 2.043 31 L HA -0.188 4.161 4.340 0.015 0.000 0.212 31 L C 2.356 179.212 176.870 -0.022 0.000 1.075 31 L CA 1.863 56.702 54.840 -0.001 0.000 0.752 31 L CB -0.680 41.417 42.059 0.064 0.000 0.891 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 R N -0.649 119.887 120.500 0.060 0.000 2.082 32 R HA -0.187 4.162 4.340 0.015 0.000 0.234 32 R C 2.263 178.598 176.300 0.060 0.000 1.136 32 R CA 2.017 58.156 56.100 0.065 0.000 0.935 32 R CB -0.541 29.827 30.300 0.114 0.000 0.842 32 R HN 0.398 nan 8.270 nan 0.000 0.430 33 R N 0.230 120.760 120.500 0.050 0.000 2.117 33 R HA -0.144 4.205 4.340 0.015 0.000 0.243 33 R C 2.450 178.768 176.300 0.031 0.000 1.143 33 R CA 1.584 57.711 56.100 0.046 0.000 0.968 33 R CB -0.271 30.046 30.300 0.030 0.000 0.863 33 R HN 0.260 nan 8.270 nan 0.000 0.444 34 R N 0.324 120.826 120.500 0.004 0.000 2.075 34 R HA -0.045 4.304 4.340 0.015 0.000 0.232 34 R C 2.311 178.607 176.300 -0.006 0.000 1.126 34 R CA 1.143 57.238 56.100 -0.007 0.000 0.963 34 R CB -0.323 29.960 30.300 -0.028 0.000 0.858 34 R HN 0.201 nan 8.270 nan 0.000 0.435 35 L N 0.710 121.909 121.223 -0.040 0.000 2.141 35 L HA -0.153 4.196 4.340 0.015 0.000 0.209 35 L C 1.648 178.608 176.870 0.150 0.000 1.094 35 L CA 0.956 55.788 54.840 -0.013 0.000 0.763 35 L CB -0.336 41.550 42.059 -0.289 0.000 0.908 35 L HN 0.158 nan 8.230 nan 0.000 0.437 36 D N -0.165 120.341 120.400 0.177 0.000 2.178 36 D HA -0.197 4.451 4.640 0.015 0.000 0.202 36 D C 1.997 178.349 176.300 0.087 0.000 0.974 36 D CA 0.973 55.074 54.000 0.168 0.000 0.841 36 D CB 0.094 40.981 40.800 0.146 0.000 0.953 36 D HN 0.264 nan 8.370 nan 0.000 0.478 37 E N 0.759 120.996 120.200 0.062 0.000 2.204 37 E HA -0.103 4.256 4.350 0.015 0.000 0.195 37 E C 1.955 178.576 176.600 0.035 0.000 0.990 37 E CA 0.699 57.123 56.400 0.039 0.000 0.821 37 E CB -0.199 29.517 29.700 0.027 0.000 0.750 37 E HN 0.281 nan 8.360 nan 0.000 0.477 38 L N -1.283 119.964 121.223 0.041 0.000 2.416 38 L HA 0.280 4.629 4.340 0.015 0.000 0.216 38 L C 1.281 178.172 176.870 0.036 0.000 1.098 38 L CA 0.203 55.063 54.840 0.033 0.000 0.840 38 L CB -0.190 41.885 42.059 0.027 0.000 0.981 38 L HN 0.307 nan 8.230 nan 0.000 0.462 39 G N 1.732 110.565 108.800 0.055 0.000 2.351 39 G HA2 -0.221 3.748 3.960 0.015 0.000 0.297 39 G HA3 -0.221 3.748 3.960 0.015 0.000 0.297 39 G C -0.362 174.547 174.900 0.014 0.000 1.054 39 G CA 0.497 45.620 45.100 0.038 0.000 1.123 39 G HN 0.159 nan 8.290 nan 0.000 0.512 40 V N -0.552 119.391 119.914 0.049 0.000 2.919 40 V HA 0.692 4.821 4.120 0.015 0.000 0.316 40 V C 0.539 176.613 176.094 -0.033 0.000 1.077 40 V CA -1.049 61.243 62.300 -0.013 0.000 0.977 40 V CB 1.876 33.690 31.823 -0.014 0.000 1.039 40 V HN 0.430 nan 8.190 nan 0.000 0.441 41 E N 3.480 123.586 120.200 -0.155 0.000 2.290 41 E HA 0.393 4.751 4.350 0.015 0.000 0.277 41 E C -1.632 174.906 176.600 -0.102 0.000 1.035 41 E CA 0.073 56.346 56.400 -0.212 0.000 0.873 41 E CB 0.828 30.393 29.700 -0.225 0.000 1.029 41 E HN 0.614 nan 8.360 nan 0.000 0.419 42 Y N 0.093 120.352 120.300 -0.068 0.000 2.655 42 Y HA 0.706 5.265 4.550 0.015 0.000 0.336 42 Y C -1.506 174.399 175.900 0.008 0.000 1.154 42 Y CA -1.303 56.770 58.100 -0.045 0.000 1.055 42 Y CB 1.127 39.551 38.460 -0.060 0.000 1.295 42 Y HN 0.172 nan 8.280 nan 0.000 0.465 43 V N 2.186 122.287 119.914 0.311 0.000 2.852 43 V HA 0.526 4.655 4.120 0.015 0.000 0.300 43 V C -1.843 174.344 176.094 0.155 0.000 1.205 43 V CA -0.950 61.492 62.300 0.237 0.000 0.940 43 V CB 1.431 33.288 31.823 0.058 0.000 1.047 43 V HN 0.695 nan 8.190 nan 0.000 0.429 44 F N 6.142 126.127 119.950 0.059 0.000 2.429 44 F HA 0.687 5.223 4.527 0.015 0.000 0.348 44 F C 0.645 176.315 175.800 -0.217 0.000 1.109 44 F CA 0.643 58.645 58.000 0.003 0.000 1.232 44 F CB 1.612 40.652 39.000 0.067 0.000 1.157 44 F HN 0.584 nan 8.300 nan 0.000 0.564 45 V N -0.508 119.370 119.914 -0.060 0.000 3.112 45 V HA 1.016 5.145 4.120 0.015 0.000 0.310 45 V C 0.078 176.175 176.094 0.005 0.000 1.364 45 V CA -0.655 61.502 62.300 -0.238 0.000 1.058 45 V CB 0.909 32.461 31.823 -0.451 0.000 1.079 45 V HN 1.378 nan 8.190 nan 0.000 0.463 46 G N 0.404 109.241 108.800 0.062 0.000 2.698 46 G HA2 -0.143 3.826 3.960 0.015 0.000 0.233 46 G HA3 -0.143 3.826 3.960 0.015 0.000 0.233 46 G C 0.691 175.747 174.900 0.261 0.000 1.352 46 G CA 0.531 45.730 45.100 0.164 0.000 0.879 46 G HN 1.867 nan 8.290 nan 0.000 0.567 47 S N -1.092 114.786 115.700 0.296 0.000 2.400 47 S HA -0.253 4.226 4.470 0.015 0.000 0.234 47 S C 1.814 176.699 174.600 0.475 0.000 1.049 47 S CA 2.639 61.071 58.200 0.386 0.000 1.039 47 S CB -0.375 63.092 63.200 0.446 0.000 0.856 47 S HN 0.728 nan 8.310 nan 0.000 0.465 48 Y N 1.895 122.347 120.300 0.253 0.000 2.153 48 Y HA 0.052 4.611 4.550 0.015 0.000 0.289 48 Y C 2.472 178.517 175.900 0.243 0.000 1.127 48 Y CA 0.788 58.999 58.100 0.186 0.000 1.131 48 Y CB -0.952 37.504 38.460 -0.007 0.000 0.995 48 Y HN 0.196 nan 8.280 nan 0.000 0.505 49 A N 0.203 123.118 122.820 0.159 0.000 2.019 49 A HA -0.142 4.187 4.320 0.015 0.000 0.219 49 A C 2.126 179.806 177.584 0.159 0.000 1.164 49 A CA 1.637 53.726 52.037 0.087 0.000 0.644 49 A CB -0.448 18.587 19.000 0.059 0.000 0.805 49 A HN 0.517 nan 8.150 nan 0.000 0.449 50 R N -1.563 119.070 120.500 0.222 0.000 2.362 50 R HA 0.121 4.470 4.340 0.015 0.000 0.227 50 R C -0.386 175.998 176.300 0.140 0.000 0.905 50 R CA 0.136 56.348 56.100 0.188 0.000 1.067 50 R CB -0.035 30.392 30.300 0.211 0.000 1.078 50 R HN 0.530 nan 8.270 nan 0.000 0.516 51 N N 0.990 119.798 118.700 0.180 0.000 2.696 51 N HA -0.152 4.597 4.740 0.015 0.000 0.256 51 N C -0.497 175.059 175.510 0.076 0.000 1.031 51 N CA 1.384 54.546 53.050 0.186 0.000 0.730 51 N CB -0.579 37.937 38.487 0.049 0.000 0.894 51 N HN 0.412 nan 8.380 nan 0.000 0.544 52 T N -4.092 110.576 114.554 0.189 0.000 3.460 52 T HA 0.237 4.596 4.350 0.015 0.000 0.304 52 T C -0.098 174.702 174.700 0.168 0.000 0.991 52 T CA -0.779 61.379 62.100 0.098 0.000 0.975 52 T CB -0.717 68.236 68.868 0.141 0.000 1.196 52 T HN 0.441 nan 8.240 nan 0.000 0.490 53 W N 1.616 122.985 121.300 0.116 0.000 2.261 53 W HA 0.733 5.402 4.660 0.014 0.000 0.323 53 W C -0.445 176.127 176.519 0.088 0.000 1.243 53 W CA -1.937 55.488 57.345 0.133 0.000 1.210 53 W CB 0.423 29.992 29.460 0.181 0.000 1.149 53 W HN 0.028 nan 8.180 nan 0.000 0.562 54 L N 5.156 126.486 121.223 0.177 0.000 2.455 54 L HA 0.106 4.455 4.340 0.015 0.000 0.272 54 L C 0.933 177.857 176.870 0.089 0.000 1.174 54 L CA -0.357 54.502 54.840 0.031 0.000 0.869 54 L CB 0.069 42.138 42.059 0.016 0.000 1.130 54 L HN 0.655 nan 8.230 nan 0.000 0.474 55 K N 4.363 124.735 120.400 -0.047 0.000 2.504 55 K HA 0.134 4.463 4.320 0.015 0.000 0.278 55 K C 1.014 177.702 176.600 0.147 0.000 1.025 55 K CA 1.043 57.345 56.287 0.025 0.000 1.093 55 K CB -0.162 32.323 32.500 -0.025 0.000 0.873 55 K HN 0.967 nan 8.250 nan 0.000 0.483 56 G N 2.543 111.485 108.800 0.237 0.000 2.199 56 G HA2 -0.241 3.728 3.960 0.015 0.000 0.254 56 G HA3 -0.241 3.728 3.960 0.015 0.000 0.254 56 G C 0.124 175.157 174.900 0.221 0.000 0.982 56 G CA 0.367 45.587 45.100 0.199 0.000 0.632 56 G HN 0.589 nan 8.290 nan 0.000 0.529 57 S N 0.208 116.096 115.700 0.312 0.000 2.525 57 S HA 0.495 4.974 4.470 0.015 0.000 0.242 57 S C 0.181 174.940 174.600 0.265 0.000 1.164 57 S CA -0.321 58.045 58.200 0.276 0.000 1.154 57 S CB 0.956 64.328 63.200 0.287 0.000 0.875 57 S HN 0.739 nan 8.310 nan 0.000 0.482 58 L N 2.899 124.215 121.223 0.154 0.000 2.490 58 L HA 0.362 4.711 4.340 0.015 0.000 0.274 58 L C 0.147 176.914 176.870 -0.172 0.000 1.201 58 L CA 1.167 55.850 54.840 -0.262 0.000 0.869 58 L CB 0.147 42.062 42.059 -0.242 0.000 1.123 58 L HN 0.382 nan 8.230 nan 0.000 0.484 59 E N 4.759 124.798 120.200 -0.267 0.000 2.677 59 E HA 0.262 4.620 4.350 0.015 0.000 0.330 59 E C -1.479 175.017 176.600 -0.172 0.000 0.933 59 E CA -0.462 55.856 56.400 -0.136 0.000 0.797 59 E CB 0.818 30.539 29.700 0.035 0.000 1.326 59 E HN 0.634 nan 8.360 nan 0.000 0.404 60 I N 2.868 123.290 120.570 -0.247 0.000 2.472 60 I HA 0.247 4.425 4.170 0.015 0.000 0.290 60 I C -0.139 175.923 176.117 -0.091 0.000 1.016 60 I CA -0.150 61.019 61.300 -0.218 0.000 1.348 60 I CB 0.850 38.658 38.000 -0.321 0.000 1.417 60 I HN 0.352 nan 8.210 nan 0.000 0.521 61 D N 5.827 126.220 120.400 -0.012 0.000 2.462 61 D HA 0.290 4.939 4.640 0.015 0.000 0.245 61 D C -0.828 175.433 176.300 -0.065 0.000 1.122 61 D CA -0.148 53.867 54.000 0.026 0.000 0.864 61 D CB 2.402 43.286 40.800 0.140 0.000 1.098 61 D HN 0.064 nan 8.370 nan 0.000 0.541 62 V N 3.207 123.003 119.914 -0.196 0.000 2.439 62 V HA 0.354 4.483 4.120 0.015 0.000 0.282 62 V C -0.423 175.678 176.094 0.011 0.000 1.039 62 V CA -0.433 61.651 62.300 -0.359 0.000 0.913 62 V CB 1.225 32.703 31.823 -0.575 0.000 0.983 62 V HN 0.321 nan 8.190 nan 0.000 0.460 63 F N 4.896 124.738 119.950 -0.179 0.000 2.427 63 F HA 0.524 5.060 4.527 0.014 0.000 0.348 63 F C 0.117 175.905 175.800 -0.019 0.000 1.125 63 F CA -0.827 57.128 58.000 -0.075 0.000 0.989 63 F CB 1.544 40.506 39.000 -0.063 0.000 1.165 63 F HN 0.227 nan 8.300 nan 0.000 0.442 64 L N 5.710 126.950 121.223 0.029 0.000 2.342 64 L HA 0.200 4.548 4.340 0.015 0.000 0.285 64 L C -0.510 176.368 176.870 0.013 0.000 1.095 64 L CA -0.519 54.330 54.840 0.015 0.000 0.843 64 L CB 0.153 42.250 42.059 0.063 0.000 1.201 64 L HN 0.277 nan 8.230 nan 0.000 0.445 65 L N 4.785 125.961 121.223 -0.078 0.000 2.385 65 L HA 0.315 4.664 4.340 0.015 0.000 0.281 65 L C -0.097 176.614 176.870 -0.264 0.000 1.106 65 L CA 0.618 55.416 54.840 -0.071 0.000 0.856 65 L CB -0.166 41.855 42.059 -0.064 0.000 1.186 65 L HN 0.367 nan 8.230 nan 0.000 0.453 66 F N 4.401 124.259 119.950 -0.154 0.000 2.507 66 F HA 0.501 5.037 4.527 0.015 0.000 0.327 66 F C -1.793 173.871 175.800 -0.226 0.000 1.068 66 F CA -2.374 55.442 58.000 -0.307 0.000 0.965 66 F CB 1.309 40.084 39.000 -0.374 0.000 1.192 66 F HN 0.346 nan 8.300 nan 0.000 0.476 67 P HA 0.089 nan 4.420 nan 0.000 0.271 67 P C 0.162 177.562 177.300 0.166 0.000 1.216 67 P CA 0.111 63.146 63.100 -0.108 0.000 0.771 67 P CB 0.543 32.090 31.700 -0.255 0.000 0.864 68 E N 1.870 122.161 120.200 0.151 0.000 2.187 68 E HA -0.277 4.082 4.350 0.015 0.000 0.199 68 E C 1.038 177.646 176.600 0.013 0.000 1.004 68 E CA 1.521 57.937 56.400 0.027 0.000 0.813 68 E CB -0.196 29.489 29.700 -0.025 0.000 0.736 68 E HN 0.571 nan 8.360 nan 0.000 0.468 69 E N 0.188 120.492 120.200 0.173 0.000 2.204 69 E HA -0.072 4.287 4.350 0.015 0.000 0.194 69 E C 0.146 176.962 176.600 0.361 0.000 0.989 69 E CA 0.381 56.915 56.400 0.223 0.000 0.824 69 E CB -0.147 29.696 29.700 0.238 0.000 0.756 69 E HN 0.087 nan 8.360 nan 0.000 0.477 70 F N 1.418 121.484 119.950 0.193 0.000 2.602 70 F HA 0.008 4.544 4.527 0.015 0.000 0.367 70 F C 1.269 177.197 175.800 0.212 0.000 1.126 70 F CA -0.408 57.716 58.000 0.206 0.000 1.321 70 F CB 0.176 39.319 39.000 0.237 0.000 1.094 70 F HN -0.246 nan 8.300 nan 0.000 0.594 71 S N 2.492 118.310 115.700 0.197 0.000 2.576 71 S HA 0.025 4.504 4.470 0.015 0.000 0.272 71 S C 1.504 176.193 174.600 0.149 0.000 1.352 71 S CA -0.567 57.706 58.200 0.121 0.000 1.021 71 S CB 0.709 63.916 63.200 0.011 0.000 0.887 71 S HN 0.534 nan 8.310 nan 0.000 0.542 72 K N 1.417 121.890 120.400 0.121 0.000 2.148 72 K HA -0.094 4.235 4.320 0.015 0.000 0.204 72 K C 1.643 178.202 176.600 -0.068 0.000 1.050 72 K CA 1.184 57.503 56.287 0.054 0.000 0.942 72 K CB -0.090 32.443 32.500 0.054 0.000 0.724 72 K HN 0.498 nan 8.250 nan 0.000 0.446 73 E N 0.765 120.940 120.200 -0.041 0.000 2.106 73 E HA -0.193 4.166 4.350 0.015 0.000 0.192 73 E C 1.750 178.290 176.600 -0.099 0.000 0.984 73 E CA 1.058 57.419 56.400 -0.065 0.000 0.806 73 E CB -0.005 29.671 29.700 -0.041 0.000 0.750 73 E HN 0.198 nan 8.360 nan 0.000 0.458 74 E N 0.103 120.247 120.200 -0.095 0.000 2.072 74 E HA -0.127 4.232 4.350 0.015 0.000 0.191 74 E C 1.639 178.100 176.600 -0.231 0.000 0.985 74 E CA 0.625 56.954 56.400 -0.118 0.000 0.801 74 E CB -0.167 29.475 29.700 -0.098 0.000 0.750 74 E HN 0.119 nan 8.360 nan 0.000 0.452 75 L N 0.721 121.723 121.223 -0.369 0.000 2.017 75 L HA -0.085 4.264 4.340 0.015 0.000 0.208 75 L C 2.581 179.163 176.870 -0.480 0.000 1.073 75 L CA 1.883 56.292 54.840 -0.718 0.000 0.745 75 L CB -0.713 40.888 42.059 -0.762 0.000 0.894 75 L HN 0.123 nan 8.230 nan 0.000 0.432 76 R N -0.312 119.987 120.500 -0.334 0.000 2.080 76 R HA -0.211 4.138 4.340 0.015 0.000 0.236 76 R C 2.162 178.359 176.300 -0.172 0.000 1.137 76 R CA 2.077 58.025 56.100 -0.253 0.000 0.943 76 R CB -0.173 30.022 30.300 -0.174 0.000 0.846 76 R HN 0.464 nan 8.270 nan 0.000 0.431 77 E N -0.547 119.574 120.200 -0.131 0.000 2.047 77 E HA -0.155 4.204 4.350 0.015 0.000 0.191 77 E C 2.310 178.875 176.600 -0.058 0.000 0.987 77 E CA 0.753 57.105 56.400 -0.081 0.000 0.799 77 E CB -0.026 29.638 29.700 -0.060 0.000 0.752 77 E HN 0.182 nan 8.360 nan 0.000 0.449 78 R N 0.366 120.838 120.500 -0.046 0.000 2.066 78 R HA -0.059 4.290 4.340 0.015 0.000 0.232 78 R C 2.379 178.738 176.300 0.098 0.000 1.131 78 R CA 1.341 57.487 56.100 0.077 0.000 0.955 78 R CB -1.189 29.256 30.300 0.242 0.000 0.851 78 R HN 0.291 nan 8.270 nan 0.000 0.432 79 G N 1.571 110.372 108.800 0.002 0.000 2.545 79 G HA2 -0.243 3.726 3.960 0.015 0.000 0.217 79 G HA3 -0.243 3.726 3.960 0.015 0.000 0.217 79 G C 1.635 176.508 174.900 -0.045 0.000 1.218 79 G CA 0.809 45.917 45.100 0.015 0.000 0.787 79 G HN 0.227 nan 8.290 nan 0.000 0.571 80 L N 0.332 121.491 121.223 -0.106 0.000 2.081 80 L HA -0.147 4.202 4.340 0.015 0.000 0.212 80 L C 2.762 179.544 176.870 -0.147 0.000 1.080 80 L CA 1.769 56.525 54.840 -0.140 0.000 0.754 80 L CB -0.612 41.365 42.059 -0.136 0.000 0.893 80 L HN 0.427 nan 8.230 nan 0.000 0.433 81 E N 0.923 121.068 120.200 -0.091 0.000 2.038 81 E HA -0.249 4.110 4.350 0.015 0.000 0.195 81 E C 2.319 178.879 176.600 -0.066 0.000 1.000 81 E CA 1.523 57.879 56.400 -0.073 0.000 0.803 81 E CB -0.055 29.631 29.700 -0.023 0.000 0.750 81 E HN 0.429 nan 8.360 nan 0.000 0.448 82 I N 0.542 121.095 120.570 -0.028 0.000 2.099 82 I HA -0.238 3.941 4.170 0.015 0.000 0.239 82 I C 2.594 178.672 176.117 -0.065 0.000 1.066 82 I CA 1.388 62.673 61.300 -0.025 0.000 1.324 82 I CB -0.695 37.310 38.000 0.009 0.000 1.037 82 I HN 0.294 nan 8.210 nan 0.000 0.401 83 G N 0.645 109.392 108.800 -0.088 0.000 2.475 83 G HA2 -0.255 3.714 3.960 0.015 0.000 0.220 83 G HA3 -0.255 3.714 3.960 0.015 0.000 0.220 83 G C 1.720 176.532 174.900 -0.147 0.000 1.125 83 G CA 0.740 45.771 45.100 -0.115 0.000 0.755 83 G HN 0.356 nan 8.290 nan 0.000 0.565 84 K N 0.398 120.662 120.400 -0.227 0.000 2.062 84 K HA 0.105 4.433 4.320 0.015 0.000 0.205 84 K C 2.733 179.295 176.600 -0.063 0.000 1.051 84 K CA 0.931 57.031 56.287 -0.312 0.000 0.941 84 K CB -0.129 32.070 32.500 -0.502 0.000 0.719 84 K HN 0.269 nan 8.250 nan 0.000 0.440 85 A N 0.795 123.586 122.820 -0.049 0.000 2.235 85 A HA 0.017 4.346 4.320 0.015 0.000 0.208 85 A C 1.841 179.422 177.584 -0.005 0.000 1.172 85 A CA 0.588 52.622 52.037 -0.004 0.000 0.786 85 A CB 0.091 19.086 19.000 -0.008 0.000 0.804 85 A HN 0.059 nan 8.150 nan 0.000 0.479 86 V N -0.441 119.459 119.914 -0.023 0.000 3.644 86 V HA 0.240 4.369 4.120 0.015 0.000 0.267 86 V C 0.406 176.485 176.094 -0.025 0.000 1.277 86 V CA 0.459 62.738 62.300 -0.036 0.000 1.096 86 V CB -0.084 31.696 31.823 -0.073 0.000 0.828 86 V HN 0.443 nan 8.190 nan 0.000 0.446 87 L N -0.470 120.759 121.223 0.010 0.000 2.334 87 L HA 0.493 4.842 4.340 0.015 0.000 0.272 87 L C 0.936 177.838 176.870 0.054 0.000 1.020 87 L CA -0.698 54.158 54.840 0.026 0.000 0.812 87 L CB 1.212 43.306 42.059 0.057 0.000 1.264 87 L HN -0.001 nan 8.230 nan 0.000 0.439 88 D N 0.226 120.638 120.400 0.021 0.000 2.117 88 D HA -0.061 4.587 4.640 0.015 0.000 0.198 88 D C 0.737 177.041 176.300 0.007 0.000 0.982 88 D CA 1.227 55.234 54.000 0.011 0.000 0.828 88 D CB 0.246 41.042 40.800 -0.007 0.000 0.967 88 D HN 0.560 nan 8.370 nan 0.000 0.464 89 S N -1.100 114.602 115.700 0.003 0.000 2.588 89 S HA 0.601 5.080 4.470 0.015 0.000 0.275 89 S C -1.052 173.549 174.600 0.002 0.000 1.130 89 S CA -0.964 57.191 58.200 -0.076 0.000 0.855 89 S CB 1.896 65.042 63.200 -0.090 0.000 1.116 89 S HN 0.225 nan 8.310 nan 0.000 0.472 90 Y N -0.929 119.369 120.300 -0.002 0.000 2.677 90 Y HA 0.868 5.427 4.550 0.015 0.000 0.334 90 Y C -0.877 175.038 175.900 0.024 0.000 1.154 90 Y CA -1.072 57.031 58.100 0.005 0.000 1.070 90 Y CB 1.121 39.572 38.460 -0.014 0.000 1.294 90 Y HN 0.871 nan 8.280 nan 0.000 0.475 91 E N 1.141 121.536 120.200 0.325 0.000 2.311 91 E HA 0.502 4.861 4.350 0.015 0.000 0.281 91 E C -2.065 174.637 176.600 0.169 0.000 0.905 91 E CA -0.568 55.950 56.400 0.197 0.000 0.778 91 E CB 1.935 31.720 29.700 0.141 0.000 1.240 91 E HN 0.756 nan 8.360 nan 0.000 0.410 92 I N 4.332 124.975 120.570 0.122 0.000 2.390 92 I HA 0.455 4.634 4.170 0.015 0.000 0.283 92 I C -0.378 175.717 176.117 -0.037 0.000 1.016 92 I CA -0.443 60.877 61.300 0.032 0.000 1.151 92 I CB 1.291 39.324 38.000 0.054 0.000 1.293 92 I HN 0.282 nan 8.210 nan 0.000 0.458 93 R N 6.696 127.147 120.500 -0.081 0.000 2.585 93 R HA 0.424 4.772 4.340 0.015 0.000 0.288 93 R C -1.925 174.339 176.300 -0.060 0.000 1.194 93 R CA -0.596 55.426 56.100 -0.130 0.000 1.006 93 R CB 1.367 31.633 30.300 -0.057 0.000 1.229 93 R HN 0.589 nan 8.270 nan 0.000 0.412 94 Y N 0.355 120.620 120.300 -0.057 0.000 2.625 94 Y HA 0.729 5.288 4.550 0.014 0.000 0.338 94 Y C -0.120 175.830 175.900 0.083 0.000 1.123 94 Y CA -0.662 57.472 58.100 0.058 0.000 1.046 94 Y CB 1.219 39.720 38.460 0.069 0.000 1.299 94 Y HN 0.313 nan 8.280 nan 0.000 0.464 95 A N 0.032 123.043 122.820 0.319 0.000 1.911 95 A HA 0.073 4.402 4.320 0.015 0.000 0.212 95 A C 1.597 179.340 177.584 0.264 0.000 1.189 95 A CA 1.717 53.878 52.037 0.207 0.000 0.639 95 A CB -0.191 18.927 19.000 0.196 0.000 0.839 95 A HN 0.848 nan 8.150 nan 0.000 0.449 96 E N -2.019 118.416 120.200 0.391 0.000 3.293 96 E HA 0.004 4.363 4.350 0.015 0.000 0.218 96 E C -0.373 176.389 176.600 0.270 0.000 1.112 96 E CA -0.281 56.307 56.400 0.313 0.000 1.642 96 E CB -0.082 29.740 29.700 0.204 0.000 1.630 96 E HN 0.511 nan 8.360 nan 0.000 0.820 97 H N 3.979 123.119 119.070 0.118 0.000 2.742 97 H HA 0.288 4.853 4.556 0.015 0.000 0.302 97 H C -2.235 172.845 175.328 -0.415 0.000 1.069 97 H CA -1.574 54.427 56.048 -0.078 0.000 1.446 97 H CB 1.225 30.966 29.762 -0.036 0.000 1.462 97 H HN 0.052 nan 8.280 nan 0.000 0.499 98 P HA 0.114 nan 4.420 nan 0.000 0.281 98 P C -1.441 175.551 177.300 -0.512 0.000 1.252 98 P CA 0.073 62.344 63.100 -1.381 0.000 0.778 98 P CB 0.550 31.680 31.700 -0.950 0.000 0.895 99 Y N 0.323 120.326 120.300 -0.494 0.000 2.656 99 Y HA 0.634 5.193 4.550 0.015 0.000 0.334 99 Y C -1.870 173.991 175.900 -0.065 0.000 1.179 99 Y CA -1.438 56.540 58.100 -0.203 0.000 1.050 99 Y CB 0.608 38.998 38.460 -0.118 0.000 1.308 99 Y HN 0.076 nan 8.280 nan 0.000 0.456 100 V N 3.115 123.001 119.914 -0.046 0.000 2.448 100 V HA 0.310 4.439 4.120 0.015 0.000 0.295 100 V C -0.636 175.508 176.094 0.082 0.000 1.025 100 V CA -0.491 61.761 62.300 -0.079 0.000 0.859 100 V CB 1.113 32.871 31.823 -0.109 0.000 0.988 100 V HN 0.923 nan 8.190 nan 0.000 0.431 101 H N 2.914 121.997 119.070 0.022 0.000 2.463 101 H HA 0.802 5.367 4.556 0.015 0.000 0.332 101 H C -0.033 175.358 175.328 0.104 0.000 1.127 101 H CA 0.488 56.611 56.048 0.124 0.000 1.238 101 H CB 2.065 31.926 29.762 0.166 0.000 1.478 101 H HN 0.825 nan 8.280 nan 0.000 0.499 102 G N 2.241 110.802 108.800 -0.399 0.000 2.664 102 G HA2 0.433 4.402 3.960 0.015 0.000 0.303 102 G HA3 0.433 4.402 3.960 0.015 0.000 0.303 102 G C -1.790 172.988 174.900 -0.203 0.000 1.243 102 G CA -0.286 44.741 45.100 -0.122 0.000 0.826 102 G HN 0.535 nan 8.290 nan 0.000 0.498 103 V N -0.287 119.579 119.914 -0.080 0.000 2.808 103 V HA 0.655 4.784 4.120 0.015 0.000 0.308 103 V C -0.809 175.250 176.094 -0.057 0.000 1.099 103 V CA -0.627 61.630 62.300 -0.072 0.000 0.920 103 V CB 1.801 33.610 31.823 -0.024 0.000 1.014 103 V HN 0.656 nan 8.190 nan 0.000 0.425 104 V N 4.324 124.195 119.914 -0.071 0.000 2.443 104 V HA 0.462 4.591 4.120 0.015 0.000 0.293 104 V C 0.313 176.377 176.094 -0.050 0.000 1.021 104 V CA -0.979 61.287 62.300 -0.056 0.000 0.848 104 V CB 1.419 33.202 31.823 -0.067 0.000 0.998 104 V HN 0.943 nan 8.190 nan 0.000 0.424 105 K N 3.869 124.250 120.400 -0.031 0.000 3.012 105 K HA -0.285 4.044 4.320 0.015 0.000 0.259 105 K C 1.179 177.764 176.600 -0.025 0.000 0.989 105 K CA 0.822 57.095 56.287 -0.023 0.000 0.728 105 K CB -1.336 31.151 32.500 -0.022 0.000 1.260 105 K HN 1.502 nan 8.250 nan 0.000 0.480 106 G N -1.289 107.496 108.800 -0.026 0.000 2.345 106 G HA2 -0.310 3.659 3.960 0.015 0.000 0.218 106 G HA3 -0.310 3.659 3.960 0.015 0.000 0.218 106 G C 0.180 175.062 174.900 -0.030 0.000 1.058 106 G CA -0.020 45.068 45.100 -0.019 0.000 0.632 106 G HN 0.847 nan 8.290 nan 0.000 0.508 107 V N -0.161 119.715 119.914 -0.064 0.000 2.686 107 V HA 0.735 4.864 4.120 0.015 0.000 0.295 107 V C 0.320 176.353 176.094 -0.102 0.000 1.057 107 V CA -0.978 61.264 62.300 -0.097 0.000 1.012 107 V CB 1.589 33.303 31.823 -0.180 0.000 1.006 107 V HN 0.325 nan 8.190 nan 0.000 0.477 108 E N 2.931 123.084 120.200 -0.079 0.000 2.344 108 E HA 0.400 4.759 4.350 0.015 0.000 0.270 108 E C -0.746 175.743 176.600 -0.186 0.000 1.021 108 E CA -0.090 56.267 56.400 -0.073 0.000 0.887 108 E CB 1.665 31.430 29.700 0.109 0.000 0.997 108 E HN 0.649 nan 8.360 nan 0.000 0.429 109 V N 2.745 122.454 119.914 -0.341 0.000 2.656 109 V HA 0.209 4.338 4.120 0.015 0.000 0.307 109 V C -0.497 175.406 176.094 -0.319 0.000 1.051 109 V CA -0.932 61.197 62.300 -0.285 0.000 0.893 109 V CB 2.307 33.995 31.823 -0.225 0.000 0.999 109 V HN 0.518 nan 8.190 nan 0.000 0.426 110 D N 2.575 122.897 120.400 -0.131 0.000 2.460 110 D HA 0.391 5.040 4.640 0.015 0.000 0.232 110 D C -0.585 175.689 176.300 -0.042 0.000 1.079 110 D CA -0.050 53.953 54.000 0.006 0.000 0.864 110 D CB 2.004 42.845 40.800 0.069 0.000 1.048 110 D HN 0.264 nan 8.370 nan 0.000 0.523 111 V N 3.601 123.498 119.914 -0.028 0.000 2.339 111 V HA 0.212 4.341 4.120 0.015 0.000 0.261 111 V C 0.302 176.348 176.094 -0.080 0.000 1.058 111 V CA -0.568 61.676 62.300 -0.093 0.000 0.897 111 V CB 1.025 32.788 31.823 -0.101 0.000 1.052 111 V HN 0.197 nan 8.190 nan 0.000 0.480 112 V N 7.652 127.412 119.914 -0.257 0.000 2.398 112 V HA 0.446 4.575 4.120 0.015 0.000 0.286 112 V C -2.420 173.401 176.094 -0.455 0.000 1.026 112 V CA -2.167 59.887 62.300 -0.410 0.000 0.868 112 V CB 1.907 33.209 31.823 -0.868 0.000 0.982 112 V HN 0.633 nan 8.190 nan 0.000 0.443 113 P HA 0.570 nan 4.420 nan 0.000 0.288 113 P C -0.895 176.346 177.300 -0.098 0.000 1.267 113 P CA -0.329 62.715 63.100 -0.092 0.000 0.815 113 P CB 0.928 32.511 31.700 -0.196 0.000 0.989 114 C N 1.603 120.895 119.300 -0.015 0.000 3.284 114 C HA 0.513 4.981 4.460 0.015 0.000 0.338 114 C C -1.293 173.727 174.990 0.049 0.000 1.237 114 C CA -1.089 57.930 59.018 0.002 0.000 1.276 114 C CB -0.109 27.718 27.740 0.146 0.000 1.601 114 C HN 0.486 nan 8.230 nan 0.000 0.494 115 Y N 2.440 122.846 120.300 0.177 0.000 2.377 115 Y HA 0.366 4.925 4.550 0.015 0.000 0.330 115 Y C 1.256 177.242 175.900 0.144 0.000 1.108 115 Y CA 0.077 58.265 58.100 0.148 0.000 1.308 115 Y CB 0.848 39.374 38.460 0.110 0.000 1.216 115 Y HN 0.693 nan 8.280 nan 0.000 0.518 116 K N 4.574 125.122 120.400 0.246 0.000 2.292 116 K HA 0.435 4.764 4.320 0.015 0.000 0.290 116 K C -1.217 175.498 176.600 0.192 0.000 1.083 116 K CA -0.148 56.237 56.287 0.163 0.000 0.918 116 K CB 0.162 32.695 32.500 0.055 0.000 1.089 116 K HN 0.608 nan 8.250 nan 0.000 0.473 117 L N 2.595 123.988 121.223 0.284 0.000 2.397 117 L HA 0.455 4.804 4.340 0.015 0.000 0.266 117 L C -0.128 176.977 176.870 0.392 0.000 1.040 117 L CA -1.246 53.761 54.840 0.278 0.000 0.800 117 L CB 1.168 43.368 42.059 0.235 0.000 1.324 117 L HN 0.617 nan 8.230 nan 0.000 0.469 118 K N 0.356 120.922 120.400 0.277 0.000 2.450 118 K HA 0.542 4.871 4.320 0.015 0.000 0.257 118 K C -1.344 175.350 176.600 0.157 0.000 0.953 118 K CA -0.734 55.718 56.287 0.275 0.000 0.844 118 K CB 1.804 34.388 32.500 0.140 0.000 1.103 118 K HN 0.351 nan 8.250 nan 0.000 0.429 119 E N 1.423 121.709 120.200 0.144 0.000 7.553 119 E HA -0.085 4.274 4.350 0.015 0.000 0.436 119 E C -2.543 173.663 176.600 -0.657 0.000 0.418 119 E CA -0.001 56.259 56.400 -0.233 0.000 0.779 119 E CB -0.480 29.170 29.700 -0.084 0.000 0.959 119 E HN 0.638 nan 8.360 nan 0.000 0.263 120 P HA 0.114 nan 4.420 nan 0.000 0.220 120 P C 0.668 177.754 177.300 -0.356 0.000 1.793 120 P CA -0.144 62.471 63.100 -0.809 0.000 0.917 120 P CB 0.334 31.516 31.700 -0.863 0.000 1.755 121 K N 0.543 120.792 120.400 -0.251 0.000 1.995 121 K HA 0.074 4.403 4.320 0.015 0.000 0.217 121 K C 0.691 177.230 176.600 -0.100 0.000 1.030 121 K CA 1.042 57.247 56.287 -0.138 0.000 0.971 121 K CB -0.703 31.739 32.500 -0.097 0.000 0.775 121 K HN 0.185 nan 8.250 nan 0.000 0.446 122 N N 2.024 120.676 118.700 -0.079 0.000 3.105 122 N HA 0.146 4.895 4.740 0.015 0.000 0.256 122 N C -0.477 175.004 175.510 -0.048 0.000 1.174 122 N CA -0.214 52.804 53.050 -0.053 0.000 1.030 122 N CB 0.190 38.653 38.487 -0.040 0.000 1.305 122 N HN 0.066 nan 8.380 nan 0.000 0.509 123 I N 1.243 121.786 120.570 -0.046 0.000 2.919 123 I HA -0.198 3.981 4.170 0.015 0.000 0.303 123 I C 1.792 177.915 176.117 0.011 0.000 1.221 123 I CA 0.864 62.157 61.300 -0.011 0.000 1.444 123 I CB 0.575 38.571 38.000 -0.006 0.000 1.331 123 I HN 0.319 nan 8.210 nan 0.000 0.572 124 K N 3.227 123.648 120.400 0.035 0.000 2.354 124 K HA 0.142 4.471 4.320 0.015 0.000 0.194 124 K C 0.204 176.909 176.600 0.176 0.000 1.045 124 K CA 0.411 56.703 56.287 0.008 0.000 1.026 124 K CB 0.414 32.761 32.500 -0.255 0.000 0.866 124 K HN 0.773 nan 8.250 nan 0.000 0.530 125 S N -1.410 114.465 115.700 0.293 0.000 2.548 125 S HA 0.517 4.996 4.470 0.015 0.000 0.286 125 S C 0.745 175.473 174.600 0.214 0.000 1.098 125 S CA -0.420 57.987 58.200 0.346 0.000 0.930 125 S CB 1.828 65.305 63.200 0.461 0.000 1.070 125 S HN 0.123 nan 8.310 nan 0.000 0.480 126 A N 1.878 124.822 122.820 0.208 0.000 2.042 126 A HA -0.077 4.252 4.320 0.015 0.000 0.222 126 A C 1.864 179.399 177.584 -0.080 0.000 1.167 126 A CA 2.220 54.284 52.037 0.045 0.000 0.649 126 A CB -1.153 17.878 19.000 0.053 0.000 0.809 126 A HN 1.777 nan 8.150 nan 0.000 0.457 127 V N -3.723 116.076 119.914 -0.193 0.000 3.660 127 V HA 0.070 4.199 4.120 0.015 0.000 0.276 127 V C 1.056 177.179 176.094 0.048 0.000 1.317 127 V CA 1.026 63.253 62.300 -0.123 0.000 1.097 127 V CB -0.319 31.357 31.823 -0.245 0.000 0.863 127 V HN 0.307 nan 8.190 nan 0.000 0.438 128 D N 1.927 122.383 120.400 0.093 0.000 2.292 128 D HA -0.211 4.437 4.640 0.015 0.000 0.205 128 D C 2.152 178.520 176.300 0.113 0.000 0.994 128 D CA 1.608 55.706 54.000 0.162 0.000 0.897 128 D CB -0.127 40.778 40.800 0.174 0.000 0.907 128 D HN 0.572 nan 8.370 nan 0.000 0.467 129 R N -0.159 120.295 120.500 -0.076 0.000 2.153 129 R HA 0.013 4.362 4.340 0.015 0.000 0.218 129 R C 2.187 178.164 176.300 -0.539 0.000 1.072 129 R CA 0.685 56.602 56.100 -0.305 0.000 0.990 129 R CB -0.334 29.662 30.300 -0.507 0.000 0.889 129 R HN 0.103 nan 8.270 nan 0.000 0.452 130 T N 1.809 116.125 114.554 -0.396 0.000 2.685 130 T HA -0.115 4.243 4.350 0.015 0.000 0.268 130 T C -1.036 173.481 174.700 -0.306 0.000 1.034 130 T CA 1.518 63.374 62.100 -0.406 0.000 1.149 130 T CB -0.890 67.720 68.868 -0.430 0.000 0.860 130 T HN 0.200 nan 8.240 nan 0.000 0.449 131 P HA 0.017 nan 4.420 nan 0.000 0.217 131 P C 0.954 178.184 177.300 -0.117 0.000 1.150 131 P CA 0.876 63.848 63.100 -0.213 0.000 0.832 131 P CB -0.176 31.381 31.700 -0.238 0.000 0.787 132 F N -1.896 118.010 119.950 -0.073 0.000 2.325 132 F HA -0.093 4.443 4.527 0.015 0.000 0.299 132 F C 2.403 178.288 175.800 0.141 0.000 1.090 132 F CA 1.273 59.286 58.000 0.022 0.000 1.392 132 F CB -1.195 37.792 39.000 -0.021 0.000 1.053 132 F HN 0.138 nan 8.300 nan 0.000 0.521 133 H N -2.387 116.781 119.070 0.163 0.000 2.357 133 H HA -0.193 4.371 4.556 0.015 0.000 0.301 133 H C 2.069 177.511 175.328 0.189 0.000 1.082 133 H CA 1.352 57.453 56.048 0.087 0.000 1.342 133 H CB -0.187 29.361 29.762 -0.356 0.000 1.389 133 H HN 0.226 nan 8.280 nan 0.000 0.511 134 H N 1.215 120.383 119.070 0.163 0.000 2.352 134 H HA -0.102 4.462 4.556 0.015 0.000 0.299 134 H C 1.938 177.342 175.328 0.128 0.000 1.097 134 H CA 1.440 57.554 56.048 0.110 0.000 1.311 134 H CB 0.246 30.004 29.762 -0.006 0.000 1.377 134 H HN 0.002 nan 8.280 nan 0.000 0.504 135 K N -0.463 119.965 120.400 0.047 0.000 2.057 135 K HA -0.153 4.176 4.320 0.015 0.000 0.206 135 K C 2.151 178.781 176.600 0.049 0.000 1.050 135 K CA 1.178 57.465 56.287 0.001 0.000 0.935 135 K CB -0.967 31.568 32.500 0.057 0.000 0.715 135 K HN 0.455 nan 8.250 nan 0.000 0.439 136 W N 0.854 122.183 121.300 0.049 0.000 2.402 136 W HA -0.136 4.534 4.660 0.015 0.000 0.286 136 W C 1.641 178.190 176.519 0.051 0.000 1.221 136 W CA 0.771 58.166 57.345 0.083 0.000 1.257 136 W CB 0.058 29.620 29.460 0.169 0.000 1.120 136 W HN -0.028 nan 8.180 nan 0.000 0.551 137 L N 0.826 122.201 121.223 0.253 0.000 2.249 137 L HA -0.019 4.330 4.340 0.015 0.000 0.207 137 L C 2.510 179.339 176.870 -0.069 0.000 1.090 137 L CA 2.164 57.095 54.840 0.151 0.000 0.802 137 L CB -1.179 41.069 42.059 0.314 0.000 0.947 137 L HN 0.242 nan 8.230 nan 0.000 0.453 138 E N -1.556 118.521 120.200 -0.206 0.000 2.110 138 E HA -0.157 4.202 4.350 0.015 0.000 0.193 138 E C 1.974 178.482 176.600 -0.152 0.000 0.988 138 E CA 1.276 57.541 56.400 -0.226 0.000 0.804 138 E CB -0.710 28.758 29.700 -0.387 0.000 0.745 138 E HN 0.385 nan 8.360 nan 0.000 0.458 139 G N 0.668 109.359 108.800 -0.180 0.000 2.464 139 G HA2 -0.128 3.841 3.960 0.015 0.000 0.217 139 G HA3 -0.128 3.841 3.960 0.015 0.000 0.217 139 G C 1.682 176.474 174.900 -0.180 0.000 1.138 139 G CA 0.265 45.265 45.100 -0.167 0.000 0.793 139 G HN 0.114 nan 8.290 nan 0.000 0.539 140 R N -1.039 119.319 120.500 -0.236 0.000 2.206 140 R HA 0.282 4.631 4.340 0.015 0.000 0.198 140 R C 1.945 178.181 176.300 -0.107 0.000 0.986 140 R CA -0.069 55.899 56.100 -0.220 0.000 1.029 140 R CB -0.026 30.037 30.300 -0.396 0.000 0.966 140 R HN 0.307 nan 8.270 nan 0.000 0.487 141 I N 1.337 121.869 120.570 -0.063 0.000 2.876 141 I HA -0.030 4.149 4.170 0.015 0.000 0.264 141 I C 0.175 176.287 176.117 -0.009 0.000 1.204 141 I CA 0.365 61.664 61.300 -0.001 0.000 1.485 141 I CB -0.023 38.005 38.000 0.047 0.000 1.103 141 I HN -0.239 nan 8.210 nan 0.000 0.446 142 K N 1.336 121.717 120.400 -0.031 0.000 2.441 142 K HA 0.169 4.498 4.320 0.015 0.000 0.273 142 K C 1.146 177.732 176.600 -0.024 0.000 1.090 142 K CA 1.159 57.429 56.287 -0.029 0.000 1.158 142 K CB -0.691 31.784 32.500 -0.043 0.000 0.847 142 K HN 0.471 nan 8.250 nan 0.000 0.483 143 G N 3.537 112.326 108.800 -0.018 0.000 2.195 143 G HA2 -0.293 3.676 3.960 0.015 0.000 0.246 143 G HA3 -0.293 3.676 3.960 0.015 0.000 0.246 143 G C 0.576 175.470 174.900 -0.011 0.000 0.984 143 G CA 0.447 45.536 45.100 -0.018 0.000 0.633 143 G HN 0.584 nan 8.290 nan 0.000 0.525 144 K N 0.509 120.909 120.400 -0.001 0.000 2.592 144 K HA 0.177 4.506 4.320 0.015 0.000 0.203 144 K C 1.800 178.412 176.600 0.020 0.000 1.070 144 K CA 0.383 56.678 56.287 0.014 0.000 1.062 144 K CB 0.328 32.846 32.500 0.030 0.000 0.814 144 K HN 0.425 nan 8.250 nan 0.000 0.502 145 E N 0.022 120.224 120.200 0.003 0.000 2.268 145 E HA -0.164 4.195 4.350 0.015 0.000 0.195 145 E C 0.786 177.367 176.600 -0.031 0.000 0.995 145 E CA 0.992 57.391 56.400 -0.002 0.000 0.836 145 E CB -0.032 29.659 29.700 -0.016 0.000 0.763 145 E HN 0.132 nan 8.360 nan 0.000 0.491 146 N N 1.003 119.676 118.700 -0.045 0.000 2.331 146 N HA -0.076 4.673 4.740 0.015 0.000 0.180 146 N C 1.577 177.058 175.510 -0.048 0.000 1.019 146 N CA 0.693 53.700 53.050 -0.072 0.000 0.881 146 N CB -0.005 38.435 38.487 -0.079 0.000 0.972 146 N HN 0.191 nan 8.380 nan 0.000 0.435 147 E N 0.302 120.502 120.200 0.001 0.000 2.150 147 E HA -0.034 4.325 4.350 0.015 0.000 0.193 147 E C 1.942 178.595 176.600 0.089 0.000 0.985 147 E CA 0.370 56.804 56.400 0.056 0.000 0.814 147 E CB -0.141 29.611 29.700 0.087 0.000 0.752 147 E HN 0.116 nan 8.360 nan 0.000 0.466 148 V N 1.168 121.123 119.914 0.068 0.000 2.427 148 V HA -0.225 3.904 4.120 0.015 0.000 0.248 148 V C 2.316 178.436 176.094 0.043 0.000 1.051 148 V CA 1.626 63.978 62.300 0.087 0.000 1.048 148 V CB -0.363 31.513 31.823 0.088 0.000 0.666 148 V HN 0.161 nan 8.190 nan 0.000 0.456 149 R N -0.579 119.910 120.500 -0.018 0.000 2.115 149 R HA -0.036 4.313 4.340 0.015 0.000 0.230 149 R C 2.227 178.483 176.300 -0.073 0.000 1.111 149 R CA 1.049 57.108 56.100 -0.068 0.000 0.976 149 R CB -0.347 29.881 30.300 -0.120 0.000 0.870 149 R HN 0.400 nan 8.270 nan 0.000 0.445 150 L N 0.131 121.287 121.223 -0.111 0.000 1.976 150 L HA -0.221 4.128 4.340 0.015 0.000 0.209 150 L C 2.262 179.075 176.870 -0.095 0.000 1.071 150 L CA 0.972 55.662 54.840 -0.249 0.000 0.746 150 L CB -0.504 41.187 42.059 -0.613 0.000 0.890 150 L HN 0.170 nan 8.230 nan 0.000 0.432 151 L N 0.002 121.316 121.223 0.151 0.000 2.013 151 L HA -0.274 4.075 4.340 0.015 0.000 0.212 151 L C 2.504 179.452 176.870 0.131 0.000 1.073 151 L CA 1.901 56.964 54.840 0.373 0.000 0.753 151 L CB -0.577 41.680 42.059 0.329 0.000 0.890 151 L HN 0.135 nan 8.230 nan 0.000 0.432 152 K N -1.128 119.250 120.400 -0.036 0.000 2.097 152 K HA -0.093 4.236 4.320 0.015 0.000 0.206 152 K C 1.915 178.326 176.600 -0.315 0.000 1.049 152 K CA 1.194 57.275 56.287 -0.345 0.000 0.933 152 K CB -0.599 31.658 32.500 -0.404 0.000 0.717 152 K HN 0.558 nan 8.250 nan 0.000 0.442 153 G N 0.274 109.025 108.800 -0.082 0.000 2.511 153 G HA2 -0.209 3.760 3.960 0.015 0.000 0.217 153 G HA3 -0.209 3.760 3.960 0.015 0.000 0.217 153 G C 1.229 176.157 174.900 0.046 0.000 1.133 153 G CA -0.002 45.111 45.100 0.022 0.000 0.792 153 G HN 0.162 nan 8.290 nan 0.000 0.539 154 F N 1.238 121.068 119.950 -0.201 0.000 2.084 154 F HA 0.128 4.663 4.527 0.015 0.000 0.296 154 F C 2.436 178.124 175.800 -0.187 0.000 1.111 154 F CA 0.984 58.729 58.000 -0.425 0.000 1.224 154 F CB -0.335 38.470 39.000 -0.325 0.000 0.991 154 F HN 0.020 nan 8.300 nan 0.000 0.471 155 L N 0.009 121.208 121.223 -0.041 0.000 2.083 155 L HA -0.209 4.140 4.340 0.015 0.000 0.209 155 L C 2.403 179.268 176.870 -0.008 0.000 1.083 155 L CA 1.564 56.349 54.840 -0.091 0.000 0.752 155 L CB -0.684 41.351 42.059 -0.039 0.000 0.899 155 L HN 0.098 nan 8.230 nan 0.000 0.433 156 K N 0.885 121.287 120.400 0.003 0.000 1.984 156 K HA -0.089 4.240 4.320 0.015 0.000 0.209 156 K C 2.038 178.644 176.600 0.010 0.000 1.046 156 K CA 1.603 57.936 56.287 0.076 0.000 0.934 156 K CB -0.507 32.005 32.500 0.020 0.000 0.717 156 K HN 0.141 nan 8.250 nan 0.000 0.438 157 A N 0.661 123.454 122.820 -0.045 0.000 2.139 157 A HA -0.128 4.201 4.320 0.015 0.000 0.221 157 A C 1.230 178.745 177.584 -0.114 0.000 1.159 157 A CA 1.721 53.722 52.037 -0.060 0.000 0.662 157 A CB -0.504 18.461 19.000 -0.058 0.000 0.796 157 A HN 0.501 nan 8.150 nan 0.000 0.463 158 N N -1.247 117.360 118.700 -0.154 0.000 2.234 158 N HA 0.212 4.961 4.740 0.015 0.000 0.227 158 N C 0.895 176.364 175.510 -0.069 0.000 1.151 158 N CA 0.627 53.582 53.050 -0.158 0.000 0.865 158 N CB 0.676 38.999 38.487 -0.274 0.000 1.066 158 N HN 0.535 nan 8.380 nan 0.000 0.515 159 G N 2.123 110.910 108.800 -0.021 0.000 2.166 159 G HA2 -0.265 3.703 3.960 0.015 0.000 0.260 159 G HA3 -0.265 3.703 3.960 0.015 0.000 0.260 159 G C 0.538 175.467 174.900 0.048 0.000 0.986 159 G CA 0.655 45.765 45.100 0.016 0.000 0.683 159 G HN 0.553 nan 8.290 nan 0.000 0.527 160 I N -3.921 116.696 120.570 0.079 0.000 3.707 160 I HA 0.489 4.668 4.170 0.015 0.000 0.330 160 I C 1.378 177.626 176.117 0.218 0.000 1.572 160 I CA -0.839 60.546 61.300 0.142 0.000 1.104 160 I CB -0.132 37.983 38.000 0.192 0.000 1.240 160 I HN 0.003 nan 8.210 nan 0.000 0.475 161 Y N 2.827 123.160 120.300 0.054 0.000 2.269 161 Y HA 0.420 4.978 4.550 0.015 0.000 0.294 161 Y C 1.696 177.653 175.900 0.096 0.000 1.120 161 Y CA 0.306 58.449 58.100 0.070 0.000 1.159 161 Y CB -0.481 38.008 38.460 0.048 0.000 1.024 161 Y HN 0.200 nan 8.280 nan 0.000 0.532 162 G N -0.397 108.229 108.800 -0.290 0.000 2.636 162 G HA2 0.366 4.335 3.960 0.015 0.000 0.246 162 G HA3 0.366 4.335 3.960 0.015 0.000 0.246 162 G C 0.234 175.001 174.900 -0.222 0.000 1.216 162 G CA 0.005 44.876 45.100 -0.382 0.000 0.854 162 G HN 0.558 nan 8.290 nan 0.000 0.572 163 A N -0.007 122.685 122.820 -0.214 0.000 2.538 163 A HA 0.329 4.658 4.320 0.015 0.000 0.269 163 A C 0.926 178.387 177.584 -0.205 0.000 1.231 163 A CA -0.084 51.850 52.037 -0.171 0.000 0.948 163 A CB -0.042 18.869 19.000 -0.148 0.000 1.110 163 A HN 0.672 nan 8.150 nan 0.000 0.529 164 E N -0.516 119.571 120.200 -0.188 0.000 2.349 164 E HA 0.132 4.491 4.350 0.015 0.000 0.262 164 E C -0.069 176.421 176.600 -0.184 0.000 1.088 164 E CA -0.622 55.653 56.400 -0.208 0.000 0.899 164 E CB 0.275 29.904 29.700 -0.119 0.000 1.044 164 E HN 0.398 nan 8.360 nan 0.000 0.420 165 Y N 0.613 120.897 120.300 -0.028 0.000 2.271 165 Y HA -0.282 4.277 4.550 0.014 0.000 0.284 165 Y C 2.586 178.450 175.900 -0.061 0.000 1.189 165 Y CA 1.919 60.017 58.100 -0.003 0.000 1.229 165 Y CB -0.177 38.318 38.460 0.059 0.000 0.973 165 Y HN 0.537 nan 8.280 nan 0.000 0.537 166 K N -0.296 120.043 120.400 -0.100 0.000 2.155 166 K HA -0.112 4.217 4.320 0.015 0.000 0.203 166 K C 1.565 178.082 176.600 -0.139 0.000 1.052 166 K CA 1.355 57.409 56.287 -0.388 0.000 0.948 166 K CB 0.053 32.172 32.500 -0.635 0.000 0.728 166 K HN 0.164 nan 8.250 nan 0.000 0.448 167 V N -0.152 119.713 119.914 -0.082 0.000 2.788 167 V HA 0.079 4.208 4.120 0.015 0.000 0.241 167 V C 0.472 176.563 176.094 -0.005 0.000 1.083 167 V CA 0.183 62.460 62.300 -0.038 0.000 1.103 167 V CB -0.266 31.525 31.823 -0.055 0.000 0.800 167 V HN 0.330 nan 8.190 nan 0.000 0.476 168 R N 0.290 120.772 120.500 -0.029 0.000 3.422 168 R HA -0.165 4.184 4.340 0.015 0.000 0.267 168 R C 0.580 176.851 176.300 -0.049 0.000 1.074 168 R CA 0.336 56.418 56.100 -0.030 0.000 0.718 168 R CB -1.746 28.582 30.300 0.046 0.000 1.157 168 R HN 0.638 nan 8.270 nan 0.000 0.440 169 G N -0.277 108.496 108.800 -0.046 0.000 3.039 169 G HA2 0.611 4.580 3.960 0.015 0.000 0.159 169 G HA3 0.611 4.580 3.960 0.015 0.000 0.159 169 G C -0.646 174.215 174.900 -0.064 0.000 1.284 169 G CA -0.748 44.367 45.100 0.026 0.000 0.996 169 G HN 0.062 nan 8.290 nan 0.000 0.592 170 F N 1.531 121.443 119.950 -0.063 0.000 2.411 170 F HA 0.439 4.975 4.527 0.015 0.000 0.350 170 F C 1.208 176.970 175.800 -0.064 0.000 1.114 170 F CA -1.174 56.803 58.000 -0.038 0.000 1.135 170 F CB 1.271 40.263 39.000 -0.013 0.000 1.120 170 F HN 0.312 nan 8.300 nan 0.000 0.495 171 S N 1.187 116.934 115.700 0.078 0.000 2.592 171 S HA 0.351 4.830 4.470 0.015 0.000 0.271 171 S C 1.390 176.099 174.600 0.181 0.000 1.326 171 S CA -0.359 57.857 58.200 0.028 0.000 1.024 171 S CB 1.319 64.543 63.200 0.041 0.000 0.921 171 S HN 0.860 nan 8.310 nan 0.000 0.527 172 G N 0.853 109.776 108.800 0.205 0.000 2.476 172 G HA2 -0.291 3.677 3.960 0.015 0.000 0.218 172 G HA3 -0.291 3.677 3.960 0.015 0.000 0.218 172 G C 1.112 176.208 174.900 0.327 0.000 1.164 172 G CA 1.192 46.527 45.100 0.392 0.000 0.768 172 G HN 0.869 nan 8.290 nan 0.000 0.560 173 Y N 0.975 121.349 120.300 0.123 0.000 2.165 173 Y HA -0.096 4.463 4.550 0.015 0.000 0.286 173 Y C 2.445 178.375 175.900 0.050 0.000 1.155 173 Y CA 1.394 59.530 58.100 0.061 0.000 1.164 173 Y CB -0.519 37.925 38.460 -0.027 0.000 0.978 173 Y HN 0.152 nan 8.280 nan 0.000 0.513 174 L N -0.183 121.027 121.223 -0.022 0.000 2.017 174 L HA -0.203 4.146 4.340 0.015 0.000 0.208 174 L C 2.434 179.326 176.870 0.036 0.000 1.073 174 L CA 1.924 56.705 54.840 -0.098 0.000 0.745 174 L CB -1.476 40.609 42.059 0.044 0.000 0.894 174 L HN 0.388 nan 8.230 nan 0.000 0.432 175 C N 0.152 119.554 119.300 0.170 0.000 2.401 175 C HA -0.186 4.283 4.460 0.015 0.000 0.276 175 C C 2.573 177.661 174.990 0.163 0.000 1.233 175 C CA 1.292 60.431 59.018 0.200 0.000 1.753 175 C CB -1.065 26.824 27.740 0.247 0.000 2.029 175 C HN 0.611 nan 8.230 nan 0.000 0.478 176 E N 0.255 120.537 120.200 0.136 0.000 2.208 176 E HA -0.100 4.259 4.350 0.015 0.000 0.193 176 E C 2.051 178.718 176.600 0.112 0.000 0.988 176 E CA 0.776 57.262 56.400 0.142 0.000 0.828 176 E CB -0.169 29.647 29.700 0.194 0.000 0.763 176 E HN 0.650 nan 8.360 nan 0.000 0.478 177 L N 0.612 121.819 121.223 -0.026 0.000 2.072 177 L HA -0.138 4.211 4.340 0.015 0.000 0.205 177 L C 2.434 179.372 176.870 0.113 0.000 1.079 177 L CA 0.729 55.549 54.840 -0.033 0.000 0.752 177 L CB -0.292 41.567 42.059 -0.334 0.000 0.906 177 L HN 0.168 nan 8.230 nan 0.000 0.436 178 L N -0.459 120.859 121.223 0.158 0.000 2.083 178 L HA -0.246 4.102 4.340 0.015 0.000 0.209 178 L C 2.520 179.634 176.870 0.406 0.000 1.083 178 L CA 0.977 56.028 54.840 0.352 0.000 0.752 178 L CB -0.354 41.965 42.059 0.432 0.000 0.899 178 L HN 0.247 nan 8.230 nan 0.000 0.433 179 I N -0.859 119.881 120.570 0.283 0.000 2.252 179 I HA -0.188 3.990 4.170 0.015 0.000 0.245 179 I C 2.505 178.750 176.117 0.213 0.000 1.102 179 I CA 1.214 62.661 61.300 0.244 0.000 1.385 179 I CB -0.858 37.251 38.000 0.182 0.000 1.064 179 I HN 0.058 nan 8.210 nan 0.000 0.414 180 V N 0.406 120.444 119.914 0.207 0.000 2.626 180 V HA -0.256 3.873 4.120 0.015 0.000 0.252 180 V C 2.234 178.438 176.094 0.184 0.000 1.067 180 V CA 1.484 63.890 62.300 0.177 0.000 1.081 180 V CB -0.669 31.291 31.823 0.229 0.000 0.686 180 V HN 0.254 nan 8.190 nan 0.000 0.468 181 F N -0.267 119.703 119.950 0.033 0.000 2.123 181 F HA -0.038 4.498 4.527 0.015 0.000 0.289 181 F C 2.093 177.795 175.800 -0.164 0.000 1.099 181 F CA 1.433 59.367 58.000 -0.110 0.000 1.234 181 F CB -0.185 38.663 39.000 -0.253 0.000 1.034 181 F HN 0.130 nan 8.300 nan 0.000 0.479 182 Y N 0.369 120.860 120.300 0.317 0.000 2.544 182 Y HA 0.217 4.776 4.550 0.014 0.000 0.286 182 Y C 2.139 178.078 175.900 0.064 0.000 1.141 182 Y CA 0.641 58.843 58.100 0.170 0.000 1.299 182 Y CB -0.379 38.223 38.460 0.236 0.000 1.030 182 Y HN 0.341 nan 8.280 nan 0.000 0.543 183 G N -0.214 108.694 108.800 0.180 0.000 2.320 183 G HA2 -0.288 3.681 3.960 0.015 0.000 0.242 183 G HA3 -0.288 3.681 3.960 0.015 0.000 0.242 183 G C 0.359 175.326 174.900 0.111 0.000 1.033 183 G CA 0.430 45.593 45.100 0.106 0.000 0.620 183 G HN 0.666 nan 8.290 nan 0.000 0.517 184 S N -1.586 114.198 115.700 0.139 0.000 2.611 184 S HA 0.631 5.110 4.470 0.015 0.000 0.268 184 S C 0.279 174.947 174.600 0.113 0.000 1.156 184 S CA 0.250 58.521 58.200 0.118 0.000 0.817 184 S CB 1.126 64.376 63.200 0.083 0.000 1.122 184 S HN 1.213 nan 8.310 nan 0.000 0.466 185 F N 1.055 121.002 119.950 -0.005 0.000 2.102 185 F HA 0.015 4.551 4.527 0.015 0.000 0.298 185 F C 1.799 177.525 175.800 -0.122 0.000 1.105 185 F CA 1.742 59.705 58.000 -0.062 0.000 1.239 185 F CB -0.246 38.700 39.000 -0.091 0.000 0.991 185 F HN 0.557 nan 8.300 nan 0.000 0.474 186 L N 0.914 122.097 121.223 -0.067 0.000 2.017 186 L HA -0.174 4.175 4.340 0.015 0.000 0.208 186 L C 2.314 179.033 176.870 -0.252 0.000 1.073 186 L CA 1.876 56.613 54.840 -0.171 0.000 0.745 186 L CB -1.096 40.978 42.059 0.024 0.000 0.894 186 L HN 0.087 nan 8.230 nan 0.000 0.432 187 E N -0.648 119.473 120.200 -0.131 0.000 2.077 187 E HA -0.177 4.182 4.350 0.015 0.000 0.193 187 E C 2.134 178.572 176.600 -0.270 0.000 0.989 187 E CA 1.713 58.051 56.400 -0.103 0.000 0.800 187 E CB -0.586 29.145 29.700 0.052 0.000 0.746 187 E HN 0.530 nan 8.360 nan 0.000 0.452 188 T N 1.048 115.419 114.554 -0.305 0.000 2.652 188 T HA -0.118 4.241 4.350 0.015 0.000 0.267 188 T C 2.103 176.382 174.700 -0.703 0.000 1.039 188 T CA 1.525 63.307 62.100 -0.530 0.000 1.153 188 T CB -0.313 68.439 68.868 -0.193 0.000 0.863 188 T HN -0.019 nan 8.240 nan 0.000 0.428 189 V N 1.362 120.827 119.914 -0.748 0.000 2.407 189 V HA -0.155 3.974 4.120 0.015 0.000 0.248 189 V C 2.485 178.220 176.094 -0.599 0.000 1.055 189 V CA 1.503 63.328 62.300 -0.791 0.000 1.049 189 V CB -0.484 30.734 31.823 -1.008 0.000 0.662 189 V HN 0.451 nan 8.190 nan 0.000 0.455 190 K N 0.009 120.134 120.400 -0.459 0.000 2.057 190 K HA -0.149 4.180 4.320 0.015 0.000 0.207 190 K C 1.936 178.336 176.600 -0.333 0.000 1.049 190 K CA 1.482 57.579 56.287 -0.317 0.000 0.931 190 K CB -0.196 32.182 32.500 -0.204 0.000 0.714 190 K HN 0.487 nan 8.250 nan 0.000 0.440 191 N N 0.195 118.634 118.700 -0.435 0.000 2.395 191 N HA -0.016 4.732 4.740 0.015 0.000 0.175 191 N C 1.569 176.714 175.510 -0.608 0.000 1.029 191 N CA 0.546 53.374 53.050 -0.371 0.000 0.897 191 N CB 0.215 38.530 38.487 -0.286 0.000 0.991 191 N HN 0.102 nan 8.380 nan 0.000 0.441 192 A N 1.619 123.805 122.820 -1.056 0.000 2.125 192 A HA -0.090 4.239 4.320 0.015 0.000 0.219 192 A C 2.119 179.151 177.584 -0.920 0.000 1.156 192 A CA 0.848 51.846 52.037 -1.733 0.000 0.671 192 A CB -0.326 17.671 19.000 -1.672 0.000 0.794 192 A HN 0.216 nan 8.150 nan 0.000 0.459 193 R N -0.777 119.379 120.500 -0.573 0.000 2.189 193 R HA -0.007 4.341 4.340 0.015 0.000 0.223 193 R C 1.579 177.788 176.300 -0.151 0.000 1.092 193 R CA 1.099 57.005 56.100 -0.324 0.000 0.989 193 R CB -0.117 30.028 30.300 -0.258 0.000 0.876 193 R HN 0.455 nan 8.270 nan 0.000 0.457 194 R N -0.824 119.611 120.500 -0.109 0.000 2.334 194 R HA 0.043 4.392 4.340 0.015 0.000 0.216 194 R C -0.333 176.119 176.300 0.253 0.000 0.905 194 R CA -0.281 55.858 56.100 0.065 0.000 1.064 194 R CB 0.291 30.642 30.300 0.084 0.000 1.046 194 R HN 0.015 nan 8.270 nan 0.000 0.508 195 W N 1.910 123.263 121.300 0.088 0.000 2.170 195 W HA 0.110 4.778 4.660 0.014 0.000 0.336 195 W C 1.164 177.753 176.519 0.117 0.000 1.283 195 W CA -0.466 56.974 57.345 0.160 0.000 1.224 195 W CB 0.407 29.995 29.460 0.213 0.000 1.132 195 W HN -0.054 nan 8.180 nan 0.000 0.571 196 T N -1.065 113.707 114.554 0.364 0.000 2.742 196 T HA 0.457 4.816 4.350 0.015 0.000 0.282 196 T C 0.773 175.598 174.700 0.208 0.000 1.025 196 T CA -0.972 61.263 62.100 0.225 0.000 1.020 196 T CB 1.556 70.527 68.868 0.172 0.000 1.317 196 T HN 0.507 nan 8.240 nan 0.000 0.538 197 R N 0.008 120.596 120.500 0.146 0.000 2.328 197 R HA 0.206 4.555 4.340 0.015 0.000 0.200 197 R C 0.676 177.078 176.300 0.170 0.000 0.983 197 R CA -0.114 56.068 56.100 0.137 0.000 1.062 197 R CB -0.095 30.257 30.300 0.087 0.000 0.956 197 R HN 0.318 nan 8.270 nan 0.000 0.479 198 R N 0.023 120.625 120.500 0.171 0.000 2.487 198 R HA 0.148 4.497 4.340 0.015 0.000 0.272 198 R C -0.184 176.179 176.300 0.106 0.000 0.928 198 R CA 0.017 56.191 56.100 0.122 0.000 1.077 198 R CB 0.558 30.907 30.300 0.082 0.000 1.265 198 R HN 0.030 nan 8.270 nan 0.000 0.537 199 T N 1.962 116.621 114.554 0.175 0.000 2.867 199 T HA 0.134 4.493 4.350 0.015 0.000 0.297 199 T C 0.114 174.698 174.700 -0.194 0.000 0.989 199 T CA 0.447 62.585 62.100 0.063 0.000 1.159 199 T CB 1.268 70.225 68.868 0.148 0.000 0.928 199 T HN -0.229 nan 8.240 nan 0.000 0.538 200 V N 5.986 125.776 119.914 -0.206 0.000 2.378 200 V HA 0.396 4.525 4.120 0.015 0.000 0.288 200 V C 0.092 175.996 176.094 -0.316 0.000 1.016 200 V CA -0.712 61.422 62.300 -0.277 0.000 0.840 200 V CB 1.243 32.960 31.823 -0.176 0.000 0.994 200 V HN 0.764 nan 8.190 nan 0.000 0.431 201 I N 4.218 124.501 120.570 -0.478 0.000 2.312 201 I HA 0.355 4.534 4.170 0.015 0.000 0.290 201 I C -0.310 175.542 176.117 -0.440 0.000 1.008 201 I CA -0.192 60.773 61.300 -0.559 0.000 1.226 201 I CB 1.360 38.885 38.000 -0.793 0.000 1.371 201 I HN 0.482 nan 8.210 nan 0.000 0.468 202 D N 6.750 126.971 120.400 -0.298 0.000 2.493 202 D HA 0.186 4.835 4.640 0.015 0.000 0.235 202 D C 1.048 177.341 176.300 -0.011 0.000 1.117 202 D CA -0.344 53.575 54.000 -0.136 0.000 0.930 202 D CB 1.358 42.128 40.800 -0.051 0.000 1.010 202 D HN 0.261 nan 8.370 nan 0.000 0.514 203 V N 3.294 123.159 119.914 -0.083 0.000 2.250 203 V HA -0.322 3.807 4.120 0.015 0.000 0.250 203 V C 2.594 178.825 176.094 0.228 0.000 1.060 203 V CA 2.279 64.678 62.300 0.164 0.000 1.030 203 V CB -1.011 30.817 31.823 0.009 0.000 0.643 203 V HN 0.577 nan 8.190 nan 0.000 0.445 204 A N 0.125 123.005 122.820 0.100 0.000 1.873 204 A HA -0.267 4.062 4.320 0.015 0.000 0.218 204 A C 2.262 179.925 177.584 0.131 0.000 1.193 204 A CA 2.276 54.396 52.037 0.139 0.000 0.629 204 A CB -0.540 18.491 19.000 0.053 0.000 0.826 204 A HN 0.588 nan 8.150 nan 0.000 0.447 205 K N -1.357 119.099 120.400 0.094 0.000 2.439 205 K HA 0.118 4.447 4.320 0.015 0.000 0.197 205 K C 1.049 177.709 176.600 0.100 0.000 1.041 205 K CA 0.525 56.859 56.287 0.078 0.000 0.970 205 K CB -0.275 32.253 32.500 0.047 0.000 0.773 205 K HN 0.780 nan 8.250 nan 0.000 0.479 206 G N 3.021 111.923 108.800 0.171 0.000 2.221 206 G HA2 -0.304 3.665 3.960 0.015 0.000 0.265 206 G HA3 -0.304 3.665 3.960 0.015 0.000 0.265 206 G C -0.269 174.721 174.900 0.150 0.000 1.041 206 G CA 0.947 46.124 45.100 0.128 0.000 0.807 206 G HN 0.579 nan 8.290 nan 0.000 0.502 207 E N -1.713 118.654 120.200 0.277 0.000 2.392 207 E HA 0.738 5.097 4.350 0.015 0.000 0.269 207 E C -1.168 175.572 176.600 0.233 0.000 0.924 207 E CA -1.263 55.271 56.400 0.223 0.000 0.784 207 E CB 2.388 32.148 29.700 0.099 0.000 1.292 207 E HN 0.322 nan 8.360 nan 0.000 0.447 208 V N 1.961 121.987 119.914 0.187 0.000 2.376 208 V HA 0.448 4.576 4.120 0.015 0.000 0.287 208 V C -0.391 175.741 176.094 0.063 0.000 1.015 208 V CA -0.621 61.744 62.300 0.107 0.000 0.834 208 V CB 0.931 32.877 31.823 0.205 0.000 1.001 208 V HN 0.724 nan 8.190 nan 0.000 0.428 209 R N 3.310 123.812 120.500 0.004 0.000 2.892 209 R HA 0.719 5.068 4.340 0.015 0.000 0.265 209 R C -0.659 175.632 176.300 -0.015 0.000 1.025 209 R CA -1.025 55.074 56.100 -0.001 0.000 0.982 209 R CB 1.856 32.141 30.300 -0.025 0.000 1.185 209 R HN 0.341 nan 8.270 nan 0.000 0.484 210 K N 0.751 121.151 120.400 -0.000 0.000 2.174 210 K HA 0.424 4.753 4.320 0.015 0.000 0.275 210 K C -0.637 175.948 176.600 -0.024 0.000 1.015 210 K CA -0.008 56.282 56.287 0.006 0.000 0.933 210 K CB 1.476 33.992 32.500 0.026 0.000 1.025 210 K HN 0.863 nan 8.250 nan 0.000 0.463 211 G N 2.279 111.065 108.800 -0.023 0.000 3.195 211 G HA2 0.129 4.097 3.960 0.015 0.000 0.217 211 G HA3 0.129 4.097 3.960 0.015 0.000 0.217 211 G C 0.084 174.975 174.900 -0.016 0.000 1.166 211 G CA -0.157 44.914 45.100 -0.049 0.000 0.812 211 G HN 0.572 nan 8.290 nan 0.000 0.617 212 E N -0.334 119.854 120.200 -0.021 0.000 2.030 212 E HA 0.175 4.534 4.350 0.015 0.000 0.189 212 E C 1.043 177.673 176.600 0.049 0.000 0.974 212 E CA 1.313 57.720 56.400 0.011 0.000 0.807 212 E CB 0.126 29.828 29.700 0.003 0.000 0.771 212 E HN 0.604 nan 8.360 nan 0.000 0.451 213 E N -1.849 118.398 120.200 0.078 0.000 2.440 213 E HA 0.237 4.596 4.350 0.015 0.000 0.263 213 E C -0.983 175.715 176.600 0.163 0.000 0.938 213 E CA -0.977 55.498 56.400 0.124 0.000 0.831 213 E CB 0.339 30.116 29.700 0.127 0.000 1.456 213 E HN -0.022 nan 8.360 nan 0.000 0.427 214 F N 1.445 121.403 119.950 0.013 0.000 2.502 214 F HA 0.357 4.893 4.527 0.014 0.000 0.371 214 F C -1.195 174.595 175.800 -0.018 0.000 1.083 214 F CA -0.294 57.680 58.000 -0.043 0.000 1.174 214 F CB 0.128 39.069 39.000 -0.099 0.000 1.096 214 F HN 0.379 nan 8.300 nan 0.000 0.545 215 F N 6.438 126.013 119.950 -0.625 0.000 2.612 215 F HA 0.497 5.033 4.527 0.014 0.000 0.332 215 F C -1.477 173.938 175.800 -0.643 0.000 1.167 215 F CA -0.862 56.842 58.000 -0.494 0.000 0.970 215 F CB 1.189 40.019 39.000 -0.284 0.000 1.234 215 F HN 0.055 nan 8.300 nan 0.000 0.453 216 V N 7.418 126.981 119.914 -0.585 0.000 2.277 216 V HA 0.200 4.328 4.120 0.015 0.000 0.269 216 V C -0.180 175.724 176.094 -0.317 0.000 1.036 216 V CA -0.746 61.263 62.300 -0.486 0.000 0.821 216 V CB 1.120 32.629 31.823 -0.524 0.000 1.052 216 V HN 0.553 nan 8.190 nan 0.000 0.462 217 V N 4.739 124.616 119.914 -0.062 0.000 2.572 217 V HA 0.251 4.380 4.120 0.015 0.000 0.291 217 V C 0.423 176.434 176.094 -0.137 0.000 1.039 217 V CA -0.122 62.204 62.300 0.042 0.000 1.055 217 V CB 1.402 33.320 31.823 0.157 0.000 0.969 217 V HN 0.865 nan 8.190 nan 0.000 0.482 218 D N 7.396 127.720 120.400 -0.126 0.000 2.417 218 D HA 0.208 4.857 4.640 0.015 0.000 0.250 218 D C -1.692 174.465 176.300 -0.239 0.000 1.166 218 D CA -1.603 52.292 54.000 -0.175 0.000 0.881 218 D CB 2.000 42.780 40.800 -0.034 0.000 1.164 218 D HN 0.434 nan 8.370 nan 0.000 0.467 219 P HA -0.121 nan 4.420 nan 0.000 0.218 219 P C 1.493 178.567 177.300 -0.376 0.000 1.148 219 P CA 0.405 63.141 63.100 -0.607 0.000 0.822 219 P CB 0.422 31.102 31.700 -1.700 0.000 0.784 220 V N -0.894 118.844 119.914 -0.294 0.000 2.453 220 V HA -0.079 4.050 4.120 0.015 0.000 0.247 220 V C 0.690 176.742 176.094 -0.069 0.000 1.048 220 V CA 1.544 63.792 62.300 -0.087 0.000 1.049 220 V CB -0.552 31.324 31.823 0.088 0.000 0.672 220 V HN 0.126 nan 8.190 nan 0.000 0.457 221 D N -1.329 119.040 120.400 -0.052 0.000 2.478 221 D HA 0.166 4.815 4.640 0.015 0.000 0.240 221 D C 0.884 177.175 176.300 -0.015 0.000 1.364 221 D CA -0.286 53.690 54.000 -0.041 0.000 0.987 221 D CB 1.122 41.897 40.800 -0.041 0.000 1.328 221 D HN -0.061 nan 8.370 nan 0.000 0.584 222 E N 2.083 122.275 120.200 -0.013 0.000 2.209 222 E HA -0.143 4.216 4.350 0.015 0.000 0.196 222 E C 0.932 177.575 176.600 0.072 0.000 0.993 222 E CA 0.822 57.228 56.400 0.011 0.000 0.819 222 E CB 0.167 29.857 29.700 -0.016 0.000 0.745 222 E HN 0.470 nan 8.360 nan 0.000 0.477 223 K N 0.724 121.161 120.400 0.060 0.000 2.505 223 K HA 0.040 4.369 4.320 0.015 0.000 0.192 223 K C 0.790 177.489 176.600 0.166 0.000 1.025 223 K CA -0.009 56.343 56.287 0.108 0.000 1.086 223 K CB 0.346 32.875 32.500 0.047 0.000 0.840 223 K HN -0.116 nan 8.250 nan 0.000 0.514 224 R N 2.361 122.927 120.500 0.111 0.000 2.246 224 R HA 0.125 4.474 4.340 0.015 0.000 0.332 224 R C -0.817 175.356 176.300 -0.212 0.000 0.974 224 R CA -0.362 55.734 56.100 -0.007 0.000 0.837 224 R CB 0.501 30.797 30.300 -0.006 0.000 1.145 224 R HN -0.037 nan 8.270 nan 0.000 0.467 225 N N 4.045 122.423 118.700 -0.537 0.000 2.401 225 N HA 0.002 4.751 4.740 0.015 0.000 0.255 225 N C 0.884 176.092 175.510 -0.504 0.000 1.110 225 N CA 0.023 52.441 53.050 -1.054 0.000 0.949 225 N CB 1.143 38.809 38.487 -1.368 0.000 1.110 225 N HN 0.305 nan 8.380 nan 0.000 0.490 226 V N 3.071 122.743 119.914 -0.403 0.000 2.515 226 V HA -0.118 4.011 4.120 0.015 0.000 0.250 226 V C 1.664 177.624 176.094 -0.224 0.000 1.058 226 V CA 1.968 64.131 62.300 -0.228 0.000 1.064 226 V CB -0.716 30.957 31.823 -0.250 0.000 0.675 226 V HN 0.780 nan 8.190 nan 0.000 0.461 227 A N -0.507 122.132 122.820 -0.302 0.000 2.640 227 A HA 0.641 4.970 4.320 0.015 0.000 0.282 227 A C 1.954 179.413 177.584 -0.209 0.000 1.357 227 A CA 0.597 52.497 52.037 -0.228 0.000 0.946 227 A CB -0.309 18.603 19.000 -0.146 0.000 1.065 227 A HN 0.410 nan 8.150 nan 0.000 0.541 228 A N 0.751 123.429 122.820 -0.237 0.000 1.908 228 A HA -0.200 4.129 4.320 0.015 0.000 0.218 228 A C 1.733 179.247 177.584 -0.116 0.000 1.181 228 A CA 1.948 53.871 52.037 -0.189 0.000 0.627 228 A CB -0.361 18.530 19.000 -0.181 0.000 0.818 228 A HN 0.546 nan 8.150 nan 0.000 0.445 229 N N -1.027 117.591 118.700 -0.137 0.000 2.268 229 N HA 0.113 4.862 4.740 0.015 0.000 0.204 229 N C -0.215 175.224 175.510 -0.119 0.000 1.124 229 N CA -0.250 52.726 53.050 -0.124 0.000 0.838 229 N CB -0.236 38.113 38.487 -0.230 0.000 0.994 229 N HN 0.306 nan 8.380 nan 0.000 0.489 230 L N 1.817 122.948 121.223 -0.153 0.000 2.342 230 L HA 0.320 4.669 4.340 0.015 0.000 0.285 230 L C 0.257 177.051 176.870 -0.126 0.000 1.095 230 L CA -0.442 54.270 54.840 -0.214 0.000 0.843 230 L CB -0.224 41.593 42.059 -0.402 0.000 1.201 230 L HN 0.163 nan 8.230 nan 0.000 0.445 231 S N 3.932 119.592 115.700 -0.067 0.000 2.566 231 S HA -0.005 4.474 4.470 0.015 0.000 0.280 231 S C 1.200 175.778 174.600 -0.035 0.000 1.343 231 S CA -0.037 58.152 58.200 -0.018 0.000 1.036 231 S CB 0.547 63.758 63.200 0.020 0.000 0.866 231 S HN 0.786 nan 8.310 nan 0.000 0.526 232 L N 1.152 122.369 121.223 -0.010 0.000 2.012 232 L HA -0.080 4.268 4.340 0.015 0.000 0.210 232 L C 1.840 178.709 176.870 -0.002 0.000 1.073 232 L CA 2.079 56.913 54.840 -0.011 0.000 0.748 232 L CB -1.119 40.947 42.059 0.012 0.000 0.891 232 L HN 0.770 nan 8.230 nan 0.000 0.431 233 D N -0.485 119.921 120.400 0.010 0.000 2.218 233 D HA -0.183 4.466 4.640 0.015 0.000 0.204 233 D C 1.835 178.160 176.300 0.040 0.000 0.976 233 D CA 1.441 55.452 54.000 0.018 0.000 0.853 233 D CB -0.215 40.591 40.800 0.009 0.000 0.939 233 D HN 0.623 nan 8.370 nan 0.000 0.481 234 N N -0.152 118.574 118.700 0.045 0.000 2.290 234 N HA -0.058 4.690 4.740 0.015 0.000 0.179 234 N C 1.836 177.457 175.510 0.185 0.000 1.016 234 N CA -0.046 53.066 53.050 0.105 0.000 0.871 234 N CB 0.152 38.688 38.487 0.081 0.000 0.987 234 N HN -0.008 nan 8.380 nan 0.000 0.431 235 L N 1.368 122.631 121.223 0.066 0.000 2.127 235 L HA -0.059 4.290 4.340 0.015 0.000 0.211 235 L C 2.050 179.041 176.870 0.202 0.000 1.089 235 L CA 1.379 56.269 54.840 0.082 0.000 0.757 235 L CB -0.546 41.374 42.059 -0.232 0.000 0.899 235 L HN 0.040 nan 8.230 nan 0.000 0.434 236 A N -0.177 122.715 122.820 0.120 0.000 1.873 236 A HA -0.159 4.170 4.320 0.015 0.000 0.215 236 A C 2.396 180.069 177.584 0.148 0.000 1.186 236 A CA 1.537 53.641 52.037 0.111 0.000 0.616 236 A CB -0.527 18.507 19.000 0.056 0.000 0.823 236 A HN 0.500 nan 8.150 nan 0.000 0.442 237 R N -1.837 118.752 120.500 0.150 0.000 2.105 237 R HA -0.140 4.209 4.340 0.015 0.000 0.239 237 R C 1.973 178.400 176.300 0.213 0.000 1.135 237 R CA 1.591 57.783 56.100 0.153 0.000 0.967 237 R CB -0.505 29.865 30.300 0.117 0.000 0.861 237 R HN 0.602 nan 8.270 nan 0.000 0.442 238 F N 1.236 121.260 119.950 0.123 0.000 2.039 238 F HA -0.160 4.375 4.527 0.014 0.000 0.294 238 F C 2.152 177.987 175.800 0.057 0.000 1.130 238 F CA 1.141 59.194 58.000 0.088 0.000 1.189 238 F CB -0.786 38.340 39.000 0.210 0.000 0.983 238 F HN -0.317 nan 8.300 nan 0.000 0.471 239 V N 1.024 120.866 119.914 -0.121 0.000 2.277 239 V HA -0.413 3.716 4.120 0.015 0.000 0.253 239 V C 2.690 178.663 176.094 -0.200 0.000 1.067 239 V CA 2.555 64.686 62.300 -0.282 0.000 1.047 239 V CB -1.129 30.687 31.823 -0.013 0.000 0.649 239 V HN 0.567 nan 8.190 nan 0.000 0.447 240 H N -0.787 118.222 119.070 -0.102 0.000 2.387 240 H HA -0.112 4.453 4.556 0.015 0.000 0.299 240 H C 2.348 177.652 175.328 -0.039 0.000 1.090 240 H CA 1.898 57.914 56.048 -0.055 0.000 1.332 240 H CB 0.031 29.789 29.762 -0.006 0.000 1.386 240 H HN 0.349 nan 8.280 nan 0.000 0.516 241 L N -0.260 120.958 121.223 -0.007 0.000 2.083 241 L HA -0.227 4.122 4.340 0.015 0.000 0.209 241 L C 2.964 179.834 176.870 -0.001 0.000 1.083 241 L CA 0.992 55.868 54.840 0.060 0.000 0.752 241 L CB -0.234 41.851 42.059 0.042 0.000 0.899 241 L HN 0.382 nan 8.230 nan 0.000 0.433 242 C N -0.676 118.464 119.300 -0.266 0.000 2.435 242 C HA -0.114 4.355 4.460 0.015 0.000 0.279 242 C C 2.835 177.671 174.990 -0.257 0.000 1.321 242 C CA 0.531 59.332 59.018 -0.362 0.000 1.752 242 C CB -0.925 26.382 27.740 -0.721 0.000 1.959 242 C HN 0.443 nan 8.230 nan 0.000 0.500 243 R N 0.739 121.080 120.500 -0.266 0.000 2.073 243 R HA -0.087 4.262 4.340 0.015 0.000 0.229 243 R C 2.141 178.327 176.300 -0.190 0.000 1.120 243 R CA 1.226 57.186 56.100 -0.234 0.000 0.967 243 R CB -0.279 29.864 30.300 -0.263 0.000 0.862 243 R HN 0.657 nan 8.270 nan 0.000 0.436 244 E N 0.159 120.253 120.200 -0.177 0.000 2.047 244 E HA -0.208 4.151 4.350 0.015 0.000 0.191 244 E C 1.769 178.346 176.600 -0.038 0.000 0.987 244 E CA 1.093 57.476 56.400 -0.029 0.000 0.799 244 E CB -0.220 29.576 29.700 0.159 0.000 0.752 244 E HN 0.217 nan 8.360 nan 0.000 0.449 245 F N 1.367 121.085 119.950 -0.386 0.000 2.161 245 F HA -0.209 4.326 4.527 0.014 0.000 0.300 245 F C 2.207 177.773 175.800 -0.391 0.000 1.089 245 F CA 1.245 58.765 58.000 -0.800 0.000 1.282 245 F CB 0.040 38.489 39.000 -0.919 0.000 1.010 245 F HN -0.050 nan 8.300 nan 0.000 0.485 246 M N -0.046 119.416 119.600 -0.230 0.000 2.296 246 M HA -0.147 4.342 4.480 0.015 0.000 0.265 246 M C 2.135 178.294 176.300 -0.236 0.000 1.064 246 M CA 1.465 56.628 55.300 -0.228 0.000 1.109 246 M CB -1.126 31.386 32.600 -0.148 0.000 1.396 246 M HN 0.405 nan 8.290 nan 0.000 0.430 247 E N 0.015 120.097 120.200 -0.196 0.000 2.102 247 E HA 0.050 4.409 4.350 0.015 0.000 0.190 247 E C 0.504 177.024 176.600 -0.133 0.000 0.971 247 E CA 0.651 56.969 56.400 -0.136 0.000 0.821 247 E CB 0.295 29.941 29.700 -0.089 0.000 0.777 247 E HN 0.284 nan 8.360 nan 0.000 0.460 248 A N 1.847 124.587 122.820 -0.134 0.000 3.201 248 A HA 0.368 4.697 4.320 0.015 0.000 0.312 248 A C -2.506 174.984 177.584 -0.156 0.000 1.011 248 A CA -1.377 50.620 52.037 -0.066 0.000 0.987 248 A CB 0.174 19.218 19.000 0.073 0.000 1.060 248 A HN 0.068 nan 8.150 nan 0.000 0.505 249 P HA 0.019 nan 4.420 nan 0.000 0.250 249 P C -0.109 177.044 177.300 -0.246 0.000 1.161 249 P CA 1.185 63.833 63.100 -0.753 0.000 0.863 249 P CB 0.247 31.584 31.700 -0.605 0.000 0.827 250 S N 2.793 118.525 115.700 0.053 0.000 2.547 250 S HA 0.313 4.792 4.470 0.015 0.000 0.281 250 S C 0.510 175.462 174.600 0.587 0.000 1.118 250 S CA -0.897 57.489 58.200 0.310 0.000 0.947 250 S CB 0.720 64.110 63.200 0.316 0.000 1.053 250 S HN 0.447 nan 8.310 nan 0.000 0.482 251 L N 4.187 125.660 121.223 0.417 0.000 2.786 251 L HA 0.372 4.721 4.340 0.015 0.000 0.250 251 L C 1.253 178.395 176.870 0.453 0.000 1.151 251 L CA 0.957 56.090 54.840 0.488 0.000 0.910 251 L CB -0.764 41.435 42.059 0.234 0.000 1.082 251 L HN 0.773 nan 8.230 nan 0.000 0.433 252 G N -0.560 108.480 108.800 0.400 0.000 2.623 252 G HA2 -0.112 3.857 3.960 0.015 0.000 0.214 252 G HA3 -0.112 3.857 3.960 0.015 0.000 0.214 252 G C 0.929 175.910 174.900 0.134 0.000 1.138 252 G CA 0.023 45.236 45.100 0.189 0.000 0.794 252 G HN 0.460 nan 8.290 nan 0.000 0.535 253 F N -0.151 119.944 119.950 0.242 0.000 2.407 253 F HA 0.213 4.749 4.527 0.014 0.000 0.299 253 F C 1.697 177.408 175.800 -0.149 0.000 1.097 253 F CA 0.545 58.584 58.000 0.065 0.000 1.422 253 F CB -0.062 39.128 39.000 0.317 0.000 1.067 253 F HN 0.097 nan 8.300 nan 0.000 0.539 254 F N -0.322 119.804 119.950 0.293 0.000 2.746 254 F HA 0.167 4.704 4.527 0.016 0.000 0.297 254 F C 0.906 176.750 175.800 0.074 0.000 1.113 254 F CA -0.120 57.973 58.000 0.155 0.000 1.367 254 F CB -0.261 38.801 39.000 0.102 0.000 1.111 254 F HN -0.373 nan 8.300 nan 0.000 0.590 255 K N 1.552 122.082 120.400 0.217 0.000 2.205 255 K HA 0.246 4.575 4.320 0.015 0.000 0.279 255 K C -2.499 174.138 176.600 0.062 0.000 1.027 255 K CA -1.832 54.533 56.287 0.129 0.000 0.932 255 K CB 0.379 32.951 32.500 0.120 0.000 1.032 255 K HN -0.247 nan 8.250 nan 0.000 0.466 256 P HA -0.043 nan 4.420 nan 0.000 0.260 256 P C -0.787 176.527 177.300 0.023 0.000 1.207 256 P CA 0.038 63.156 63.100 0.030 0.000 0.780 256 P CB 0.304 32.031 31.700 0.045 0.000 0.789 257 K N 2.896 123.278 120.400 -0.030 0.000 2.580 257 K HA -0.097 4.232 4.320 0.015 0.000 0.278 257 K C 0.468 177.088 176.600 0.034 0.000 0.960 257 K CA 0.540 56.782 56.287 -0.075 0.000 0.988 257 K CB -0.346 32.057 32.500 -0.162 0.000 0.887 257 K HN 0.611 nan 8.250 nan 0.000 0.509 258 H N 1.739 120.791 119.070 -0.030 0.000 3.198 258 H HA -0.124 4.441 4.556 0.015 0.000 0.296 258 H C -1.237 174.081 175.328 -0.017 0.000 0.935 258 H CA -0.828 55.207 56.048 -0.022 0.000 1.365 258 H CB -0.026 29.720 29.762 -0.028 0.000 1.267 258 H HN 0.388 nan 8.280 nan 0.000 0.572 259 P HA -0.061 nan 4.420 nan 0.000 0.226 259 P C -0.376 176.949 177.300 0.042 0.000 1.153 259 P CA 0.235 63.368 63.100 0.055 0.000 0.777 259 P CB 0.298 32.019 31.700 0.034 0.000 0.794 260 L N 0.347 121.602 121.223 0.053 0.000 2.975 260 L HA -0.165 4.184 4.340 0.015 0.000 0.550 260 L C 0.022 176.897 176.870 0.007 0.000 1.001 260 L CA 0.740 55.599 54.840 0.031 0.000 1.291 260 L CB -0.753 41.322 42.059 0.027 0.000 1.434 260 L HN 0.116 nan 8.230 nan 0.000 0.696 261 E N 5.450 125.647 120.200 -0.004 0.000 2.758 261 E HA 0.291 4.650 4.350 0.015 0.000 0.215 261 E C 0.957 177.546 176.600 -0.018 0.000 0.985 261 E CA -0.339 56.055 56.400 -0.010 0.000 1.102 261 E CB 0.265 29.958 29.700 -0.011 0.000 1.042 261 E HN 0.725 nan 8.360 nan 0.000 0.480 262 I N 2.485 123.042 120.570 -0.021 0.000 3.173 262 I HA -0.214 3.965 4.170 0.015 0.000 0.323 262 I C 0.183 176.276 176.117 -0.041 0.000 1.194 262 I CA 0.808 62.088 61.300 -0.034 0.000 1.464 262 I CB 0.632 38.606 38.000 -0.042 0.000 1.295 262 I HN -0.086 nan 8.210 nan 0.000 0.556 263 E N 9.196 129.366 120.200 -0.050 0.000 2.289 263 E HA 0.171 4.529 4.350 0.015 0.000 0.278 263 E C -1.706 174.843 176.600 -0.085 0.000 1.032 263 E CA -2.075 54.294 56.400 -0.052 0.000 0.854 263 E CB 0.269 29.941 29.700 -0.046 0.000 1.046 263 E HN 0.444 nan 8.360 nan 0.000 0.409 264 P HA -0.134 nan 4.420 nan 0.000 0.231 264 P C 0.818 178.009 177.300 -0.181 0.000 1.158 264 P CA 0.898 63.934 63.100 -0.107 0.000 0.763 264 P CB 0.641 32.345 31.700 0.006 0.000 0.805 265 E N 0.817 120.947 120.200 -0.118 0.000 2.102 265 E HA -0.072 4.287 4.350 0.015 0.000 0.190 265 E C 2.335 178.849 176.600 -0.143 0.000 0.971 265 E CA 0.576 56.912 56.400 -0.107 0.000 0.821 265 E CB -0.639 29.031 29.700 -0.050 0.000 0.777 265 E HN -0.019 nan 8.360 nan 0.000 0.460 266 R N 0.000 120.423 120.500 -0.128 0.000 2.096 266 R HA -0.116 4.233 4.340 0.015 0.000 0.235 266 R C 2.179 178.376 176.300 -0.171 0.000 1.127 266 R CA 1.284 57.314 56.100 -0.117 0.000 0.968 266 R CB -0.340 29.909 30.300 -0.086 0.000 0.861 266 R HN 0.296 nan 8.270 nan 0.000 0.440 267 L N 1.413 122.478 121.223 -0.264 0.000 1.994 267 L HA -0.155 4.193 4.340 0.015 0.000 0.208 267 L C 2.643 179.226 176.870 -0.478 0.000 1.071 267 L CA 1.831 56.452 54.840 -0.364 0.000 0.745 267 L CB -0.601 41.165 42.059 -0.488 0.000 0.892 267 L HN 0.121 nan 8.230 nan 0.000 0.431 268 R N -0.300 119.772 120.500 -0.713 0.000 2.117 268 R HA -0.238 4.111 4.340 0.015 0.000 0.243 268 R C 2.260 178.480 176.300 -0.134 0.000 1.143 268 R CA 2.010 57.822 56.100 -0.479 0.000 0.968 268 R CB -0.175 29.988 30.300 -0.228 0.000 0.863 268 R HN 0.378 nan 8.270 nan 0.000 0.444 269 K N -0.113 120.214 120.400 -0.122 0.000 2.211 269 K HA -0.038 4.291 4.320 0.015 0.000 0.203 269 K C 1.995 178.571 176.600 -0.039 0.000 1.050 269 K CA 1.024 57.280 56.287 -0.052 0.000 0.945 269 K CB 0.051 32.522 32.500 -0.048 0.000 0.732 269 K HN 0.262 nan 8.250 nan 0.000 0.451 270 I N 0.185 120.715 120.570 -0.066 0.000 2.333 270 I HA -0.226 3.953 4.170 0.015 0.000 0.246 270 I C 1.958 178.073 176.117 -0.004 0.000 1.106 270 I CA 0.798 62.075 61.300 -0.037 0.000 1.411 270 I CB -0.085 37.883 38.000 -0.053 0.000 1.082 270 I HN -0.090 nan 8.210 nan 0.000 0.420 271 V N 0.766 120.683 119.914 0.006 0.000 2.332 271 V HA -0.311 3.817 4.120 0.015 0.000 0.248 271 V C 2.454 178.593 176.094 0.074 0.000 1.055 271 V CA 2.132 64.477 62.300 0.074 0.000 1.038 271 V CB -0.815 31.114 31.823 0.176 0.000 0.651 271 V HN 0.507 nan 8.190 nan 0.000 0.450 272 E N 0.305 120.543 120.200 0.062 0.000 2.118 272 E HA -0.271 4.087 4.350 0.015 0.000 0.195 272 E C 2.182 178.807 176.600 0.041 0.000 0.992 272 E CA 1.690 58.124 56.400 0.057 0.000 0.804 272 E CB -0.061 29.667 29.700 0.046 0.000 0.741 272 E HN 0.741 nan 8.360 nan 0.000 0.458 273 E N -0.088 120.129 120.200 0.027 0.000 2.106 273 E HA -0.143 4.216 4.350 0.015 0.000 0.192 273 E C 2.242 178.859 176.600 0.028 0.000 0.984 273 E CA 0.769 57.181 56.400 0.021 0.000 0.806 273 E CB 0.017 29.723 29.700 0.010 0.000 0.750 273 E HN 0.242 nan 8.360 nan 0.000 0.458 274 R N -0.290 120.231 120.500 0.034 0.000 2.148 274 R HA 0.018 4.367 4.340 0.015 0.000 0.223 274 R C 1.517 177.846 176.300 0.049 0.000 1.088 274 R CA 0.653 56.777 56.100 0.040 0.000 0.985 274 R CB -0.088 30.240 30.300 0.046 0.000 0.880 274 R HN 0.224 nan 8.270 nan 0.000 0.451 275 G N 1.975 110.809 108.800 0.056 0.000 2.225 275 G HA2 -0.323 3.646 3.960 0.015 0.000 0.267 275 G HA3 -0.323 3.646 3.960 0.015 0.000 0.267 275 G C 0.302 175.244 174.900 0.070 0.000 1.024 275 G CA 0.865 46.001 45.100 0.060 0.000 0.784 275 G HN 0.508 nan 8.290 nan 0.000 0.507 276 T N -2.534 112.069 114.554 0.082 0.000 2.897 276 T HA 0.788 5.147 4.350 0.015 0.000 0.278 276 T C 0.348 175.119 174.700 0.119 0.000 0.981 276 T CA 0.057 62.213 62.100 0.094 0.000 0.973 276 T CB 2.225 71.148 68.868 0.092 0.000 1.092 276 T HN 1.602 nan 8.240 nan 0.000 0.543 277 A N 1.048 123.952 122.820 0.141 0.000 2.252 277 A HA 0.642 4.971 4.320 0.015 0.000 0.309 277 A C -0.478 177.256 177.584 0.251 0.000 1.285 277 A CA -0.704 51.451 52.037 0.195 0.000 0.900 277 A CB 0.046 19.164 19.000 0.196 0.000 1.157 277 A HN 0.752 nan 8.150 nan 0.000 0.536 278 V N 3.852 123.919 119.914 0.255 0.000 2.487 278 V HA 0.777 4.906 4.120 0.015 0.000 0.298 278 V C -0.650 175.606 176.094 0.270 0.000 1.028 278 V CA -0.344 62.064 62.300 0.179 0.000 0.860 278 V CB 0.647 32.560 31.823 0.150 0.000 0.991 278 V HN 0.939 nan 8.190 nan 0.000 0.427 279 F N 2.247 122.261 119.950 0.106 0.000 2.741 279 F HA 0.970 5.505 4.527 0.014 0.000 0.311 279 F C -0.536 175.359 175.800 0.157 0.000 1.149 279 F CA -1.036 57.019 58.000 0.092 0.000 0.930 279 F CB 1.233 40.281 39.000 0.080 0.000 1.312 279 F HN 0.647 nan 8.300 nan 0.000 0.450 280 A N 0.793 123.790 122.820 0.294 0.000 2.430 280 A HA 0.848 5.177 4.320 0.015 0.000 0.300 280 A C -1.727 176.073 177.584 0.360 0.000 1.124 280 A CA -1.015 51.154 52.037 0.220 0.000 0.766 280 A CB 1.810 20.922 19.000 0.186 0.000 1.328 280 A HN 0.948 nan 8.150 nan 0.000 0.424 281 V N 1.807 121.918 119.914 0.328 0.000 2.328 281 V HA 0.382 4.511 4.120 0.015 0.000 0.278 281 V C 0.138 176.396 176.094 0.274 0.000 1.021 281 V CA -0.447 62.057 62.300 0.341 0.000 0.838 281 V CB 0.941 32.955 31.823 0.318 0.000 0.999 281 V HN 0.834 nan 8.190 nan 0.000 0.447 282 K N 6.228 126.726 120.400 0.163 0.000 2.265 282 K HA 0.683 5.012 4.320 0.015 0.000 0.267 282 K C -1.114 175.499 176.600 0.022 0.000 0.994 282 K CA -0.419 55.808 56.287 -0.100 0.000 0.860 282 K CB 1.012 33.363 32.500 -0.248 0.000 1.099 282 K HN 0.597 nan 8.250 nan 0.000 0.448 283 F N -0.083 119.823 119.950 -0.074 0.000 2.650 283 F HA 0.558 5.094 4.527 0.015 0.000 0.320 283 F C -0.538 175.428 175.800 0.277 0.000 1.091 283 F CA -1.571 56.463 58.000 0.057 0.000 0.962 283 F CB 0.826 39.832 39.000 0.010 0.000 1.363 283 F HN 0.218 nan 8.300 nan 0.000 0.482 284 R N 1.384 122.153 120.500 0.450 0.000 2.543 284 R HA 0.200 4.549 4.340 0.015 0.000 0.277 284 R C -0.362 175.940 176.300 0.003 0.000 1.074 284 R CA -0.711 55.451 56.100 0.103 0.000 1.076 284 R CB 0.855 31.198 30.300 0.072 0.000 0.993 284 R HN 0.654 nan 8.270 nan 0.000 0.459 285 K N 4.145 124.442 120.400 -0.172 0.000 2.379 285 K HA 0.118 4.447 4.320 0.015 0.000 0.284 285 K C -2.174 174.399 176.600 -0.045 0.000 1.044 285 K CA -1.363 54.853 56.287 -0.119 0.000 0.974 285 K CB 0.564 32.974 32.500 -0.149 0.000 0.962 285 K HN 0.212 nan 8.250 nan 0.000 0.474 286 P HA 0.040 nan 4.420 nan 0.000 0.276 286 P C -1.174 176.117 177.300 -0.014 0.000 1.243 286 P CA -0.310 62.798 63.100 0.013 0.000 0.768 286 P CB 0.703 32.425 31.700 0.037 0.000 0.856 287 D N 4.294 124.680 120.400 -0.024 0.000 2.540 287 D HA 0.096 4.745 4.640 0.015 0.000 0.237 287 D C -0.129 176.157 176.300 -0.024 0.000 1.181 287 D CA 0.281 54.264 54.000 -0.030 0.000 1.119 287 D CB -0.979 39.799 40.800 -0.037 0.000 1.119 287 D HN 0.280 nan 8.370 nan 0.000 0.498 288 I N -1.577 118.986 120.570 -0.013 0.000 3.006 288 I HA 0.452 4.631 4.170 0.015 0.000 0.306 288 I C -0.574 175.554 176.117 0.018 0.000 1.250 288 I CA -1.378 59.918 61.300 -0.007 0.000 0.996 288 I CB 1.552 39.551 38.000 -0.002 0.000 1.261 288 I HN -0.323 nan 8.210 nan 0.000 0.442 289 V N 3.412 123.341 119.914 0.025 0.000 2.694 289 V HA -0.071 4.058 4.120 0.015 0.000 0.306 289 V C 0.976 177.147 176.094 0.127 0.000 1.054 289 V CA 0.659 62.999 62.300 0.066 0.000 1.161 289 V CB 0.367 32.230 31.823 0.066 0.000 0.916 289 V HN 0.878 nan 8.190 nan 0.000 0.490 290 D N 2.101 122.606 120.400 0.176 0.000 2.170 290 D HA -0.185 4.464 4.640 0.015 0.000 0.193 290 D C 1.637 178.147 176.300 0.351 0.000 1.004 290 D CA 1.850 56.042 54.000 0.320 0.000 0.860 290 D CB -0.085 40.871 40.800 0.260 0.000 0.931 290 D HN 0.716 nan 8.370 nan 0.000 0.448 291 D N -0.452 120.093 120.400 0.242 0.000 2.378 291 D HA -0.075 4.574 4.640 0.015 0.000 0.222 291 D C 1.224 177.674 176.300 0.251 0.000 0.980 291 D CA 0.488 54.656 54.000 0.280 0.000 0.907 291 D CB 0.091 41.030 40.800 0.231 0.000 0.899 291 D HN 0.290 nan 8.370 nan 0.000 0.527 292 N N 0.073 118.874 118.700 0.167 0.000 2.510 292 N HA -0.009 4.740 4.740 0.015 0.000 0.186 292 N C 1.792 177.322 175.510 0.034 0.000 1.051 292 N CA -0.117 52.982 53.050 0.081 0.000 0.877 292 N CB 0.128 38.648 38.487 0.055 0.000 1.183 292 N HN 0.092 nan 8.380 nan 0.000 0.443 293 L N 0.896 122.152 121.223 0.057 0.000 1.976 293 L HA -0.083 4.266 4.340 0.015 0.000 0.209 293 L C 1.865 178.634 176.870 -0.168 0.000 1.071 293 L CA 1.723 56.530 54.840 -0.055 0.000 0.746 293 L CB -0.913 41.092 42.059 -0.091 0.000 0.890 293 L HN 0.064 nan 8.230 nan 0.000 0.432 294 Y N -0.114 120.146 120.300 -0.067 0.000 2.128 294 Y HA -0.175 4.383 4.550 0.014 0.000 0.284 294 Y C -0.251 175.498 175.900 -0.253 0.000 1.154 294 Y CA 2.066 60.075 58.100 -0.152 0.000 1.149 294 Y CB -2.177 36.309 38.460 0.044 0.000 0.976 294 Y HN 0.296 nan 8.280 nan 0.000 0.505 295 P HA -0.172 nan 4.420 nan 0.000 0.216 295 P C 1.168 178.342 177.300 -0.210 0.000 1.150 295 P CA 1.865 64.808 63.100 -0.262 0.000 0.837 295 P CB -0.033 31.386 31.700 -0.469 0.000 0.786 296 Q N -0.967 118.721 119.800 -0.187 0.000 2.119 296 Q HA -0.064 4.285 4.340 0.015 0.000 0.201 296 Q C 2.143 178.022 176.000 -0.201 0.000 0.972 296 Q CA 1.031 56.737 55.803 -0.162 0.000 0.847 296 Q CB -0.572 28.093 28.738 -0.121 0.000 0.903 296 Q HN 0.288 nan 8.270 nan 0.000 0.433 297 L N 0.518 121.541 121.223 -0.334 0.000 2.093 297 L HA -0.187 4.162 4.340 0.015 0.000 0.208 297 L C 2.054 178.615 176.870 -0.515 0.000 1.085 297 L CA 1.152 55.705 54.840 -0.479 0.000 0.755 297 L CB -0.304 41.214 42.059 -0.902 0.000 0.904 297 L HN 0.285 nan 8.230 nan 0.000 0.435 298 E N -0.358 119.553 120.200 -0.483 0.000 2.106 298 E HA -0.223 4.136 4.350 0.015 0.000 0.192 298 E C 2.286 178.870 176.600 -0.026 0.000 0.984 298 E CA 0.726 57.047 56.400 -0.133 0.000 0.806 298 E CB 0.004 29.696 29.700 -0.013 0.000 0.750 298 E HN 0.307 nan 8.360 nan 0.000 0.458 299 R N 0.629 121.087 120.500 -0.070 0.000 2.062 299 R HA -0.087 4.262 4.340 0.015 0.000 0.229 299 R C 2.295 178.607 176.300 0.021 0.000 1.128 299 R CA 1.191 57.278 56.100 -0.021 0.000 0.960 299 R CB -0.198 30.070 30.300 -0.053 0.000 0.855 299 R HN 0.127 nan 8.270 nan 0.000 0.432 300 A N 0.272 123.086 122.820 -0.010 0.000 1.865 300 A HA -0.217 4.112 4.320 0.015 0.000 0.217 300 A C 2.211 179.894 177.584 0.164 0.000 1.191 300 A CA 2.094 54.151 52.037 0.032 0.000 0.623 300 A CB -1.028 17.943 19.000 -0.048 0.000 0.826 300 A HN 0.488 nan 8.150 nan 0.000 0.444 301 S N -0.835 114.977 115.700 0.187 0.000 2.359 301 S HA -0.269 4.210 4.470 0.015 0.000 0.223 301 S C 2.263 177.095 174.600 0.386 0.000 1.039 301 S CA 1.910 60.315 58.200 0.341 0.000 1.042 301 S CB -0.400 62.971 63.200 0.285 0.000 0.915 301 S HN 0.605 nan 8.310 nan 0.000 0.439 302 R N 0.224 120.861 120.500 0.228 0.000 2.073 302 R HA -0.031 4.318 4.340 0.015 0.000 0.234 302 R C 2.263 178.687 176.300 0.208 0.000 1.134 302 R CA 1.264 57.477 56.100 0.187 0.000 0.952 302 R CB -0.200 30.158 30.300 0.097 0.000 0.850 302 R HN 0.187 nan 8.270 nan 0.000 0.433 303 K N 0.707 121.208 120.400 0.169 0.000 2.097 303 K HA -0.096 4.233 4.320 0.015 0.000 0.206 303 K C 1.977 178.638 176.600 0.101 0.000 1.049 303 K CA 1.199 57.578 56.287 0.152 0.000 0.933 303 K CB -0.218 32.388 32.500 0.176 0.000 0.717 303 K HN 0.328 nan 8.250 nan 0.000 0.442 304 I N -0.614 120.047 120.570 0.152 0.000 2.333 304 I HA -0.210 3.969 4.170 0.015 0.000 0.246 304 I C 2.176 178.238 176.117 -0.091 0.000 1.106 304 I CA 0.586 61.877 61.300 -0.016 0.000 1.411 304 I CB -0.249 37.788 38.000 0.062 0.000 1.082 304 I HN -0.032 nan 8.210 nan 0.000 0.420 305 F N 2.228 122.136 119.950 -0.071 0.000 2.126 305 F HA -0.237 4.296 4.527 0.011 0.000 0.299 305 F C 2.449 178.208 175.800 -0.068 0.000 1.096 305 F CA 1.786 59.751 58.000 -0.058 0.000 1.255 305 F CB -0.100 38.983 39.000 0.138 0.000 0.997 305 F HN 0.036 nan 8.300 nan 0.000 0.479 306 E N -0.573 119.763 120.200 0.226 0.000 2.150 306 E HA -0.232 4.126 4.350 0.015 0.000 0.193 306 E C 2.017 178.574 176.600 -0.072 0.000 0.985 306 E CA 1.287 57.750 56.400 0.105 0.000 0.814 306 E CB -0.502 29.269 29.700 0.118 0.000 0.752 306 E HN 0.572 nan 8.360 nan 0.000 0.466 307 F N 1.535 121.294 119.950 -0.319 0.000 2.163 307 F HA -0.091 4.446 4.527 0.016 0.000 0.297 307 F C 1.874 177.498 175.800 -0.294 0.000 1.094 307 F CA 1.067 58.797 58.000 -0.451 0.000 1.290 307 F CB -0.185 38.213 39.000 -1.003 0.000 1.017 307 F HN -0.128 nan 8.300 nan 0.000 0.483 308 L N 0.720 121.628 121.223 -0.524 0.000 2.083 308 L HA -0.195 4.154 4.340 0.015 0.000 0.209 308 L C 2.588 179.228 176.870 -0.384 0.000 1.083 308 L CA 1.882 56.442 54.840 -0.466 0.000 0.752 308 L CB -0.917 40.901 42.059 -0.402 0.000 0.899 308 L HN 0.375 nan 8.230 nan 0.000 0.433 309 E N 1.108 121.067 120.200 -0.403 0.000 2.112 309 E HA -0.239 4.120 4.350 0.015 0.000 0.190 309 E C 2.091 178.547 176.600 -0.241 0.000 0.979 309 E CA 0.895 57.116 56.400 -0.298 0.000 0.814 309 E CB -0.303 29.263 29.700 -0.224 0.000 0.762 309 E HN 0.564 nan 8.360 nan 0.000 0.460 310 R N 0.763 121.115 120.500 -0.246 0.000 2.280 310 R HA 0.025 4.374 4.340 0.015 0.000 0.207 310 R C 1.325 177.451 176.300 -0.290 0.000 1.043 310 R CA 1.118 57.093 56.100 -0.209 0.000 1.006 310 R CB 0.035 30.249 30.300 -0.143 0.000 0.885 310 R HN 0.014 nan 8.270 nan 0.000 0.467 311 E N 1.050 120.992 120.200 -0.429 0.000 2.463 311 E HA 0.068 4.427 4.350 0.015 0.000 0.193 311 E C -0.669 175.551 176.600 -0.634 0.000 1.041 311 E CA 0.008 56.108 56.400 -0.500 0.000 0.879 311 E CB -0.094 29.240 29.700 -0.610 0.000 0.997 311 E HN 0.506 nan 8.360 nan 0.000 0.478 312 N N -1.397 117.028 118.700 -0.459 0.000 2.776 312 N HA -0.216 4.532 4.740 0.015 0.000 0.250 312 N C -0.339 174.918 175.510 -0.422 0.000 1.112 312 N CA 0.539 53.349 53.050 -0.400 0.000 0.733 312 N CB -1.531 36.736 38.487 -0.368 0.000 1.097 312 N HN 0.117 nan 8.380 nan 0.000 0.558 313 F N 0.630 120.467 119.950 -0.188 0.000 2.731 313 F HA 0.319 4.856 4.527 0.017 0.000 0.304 313 F C 1.013 176.736 175.800 -0.127 0.000 1.133 313 F CA 0.036 57.952 58.000 -0.140 0.000 1.380 313 F CB -0.172 38.730 39.000 -0.163 0.000 1.079 313 F HN 0.092 nan 8.300 nan 0.000 0.550 314 M N 0.180 119.760 119.600 -0.033 0.000 2.460 314 M HA -0.204 4.285 4.480 0.015 0.000 0.182 314 M C -2.420 173.847 176.300 -0.054 0.000 0.903 314 M CA -0.265 55.008 55.300 -0.046 0.000 0.555 314 M CB -1.777 30.819 32.600 -0.008 0.000 1.106 314 M HN -0.127 nan 8.290 nan 0.000 0.867 315 P HA 0.056 nan 4.420 nan 0.000 0.267 315 P C 0.425 177.704 177.300 -0.034 0.000 1.200 315 P CA 0.222 63.156 63.100 -0.277 0.000 0.772 315 P CB 0.710 31.799 31.700 -1.019 0.000 0.855 316 L N 1.456 122.754 121.223 0.125 0.000 2.356 316 L HA 0.270 4.618 4.340 0.015 0.000 0.193 316 L C 1.155 178.235 176.870 0.350 0.000 1.087 316 L CA 0.803 55.764 54.840 0.202 0.000 0.817 316 L CB 0.034 42.170 42.059 0.129 0.000 1.035 316 L HN 0.379 nan 8.230 nan 0.000 0.482 317 R N -1.257 119.475 120.500 0.386 0.000 2.766 317 R HA 0.463 4.812 4.340 0.015 0.000 0.270 317 R C -1.338 175.171 176.300 0.347 0.000 1.035 317 R CA -0.431 55.858 56.100 0.316 0.000 0.911 317 R CB 2.123 32.487 30.300 0.107 0.000 1.243 317 R HN 0.130 nan 8.270 nan 0.000 0.460 318 S N -0.339 115.444 115.700 0.138 0.000 2.556 318 S HA 0.910 5.389 4.470 0.015 0.000 0.271 318 S C -1.332 173.216 174.600 -0.086 0.000 1.135 318 S CA -0.646 57.595 58.200 0.069 0.000 0.858 318 S CB 2.475 65.857 63.200 0.304 0.000 1.114 318 S HN 0.831 nan 8.310 nan 0.000 0.468 319 A N 1.208 123.922 122.820 -0.176 0.000 2.593 319 A HA 0.953 5.282 4.320 0.015 0.000 0.290 319 A C -1.374 176.116 177.584 -0.157 0.000 1.126 319 A CA -0.970 50.925 52.037 -0.237 0.000 0.695 319 A CB 0.998 19.861 19.000 -0.228 0.000 1.290 319 A HN 1.722 nan 8.150 nan 0.000 0.414 320 F N -1.059 118.862 119.950 -0.049 0.000 2.613 320 F HA 0.922 5.457 4.527 0.014 0.000 0.314 320 F C -0.582 175.230 175.800 0.021 0.000 1.075 320 F CA -1.136 56.850 58.000 -0.024 0.000 0.945 320 F CB 1.772 40.770 39.000 -0.004 0.000 1.310 320 F HN 0.482 nan 8.300 nan 0.000 0.467 321 K N 1.666 122.243 120.400 0.295 0.000 2.501 321 K HA 0.775 5.104 4.320 0.015 0.000 0.252 321 K C -2.015 174.744 176.600 0.265 0.000 0.934 321 K CA -0.695 55.722 56.287 0.217 0.000 0.797 321 K CB 2.086 34.621 32.500 0.057 0.000 1.270 321 K HN 1.115 nan 8.250 nan 0.000 0.431 322 A N 2.784 125.725 122.820 0.202 0.000 2.340 322 A HA 0.473 4.802 4.320 0.015 0.000 0.297 322 A C 0.081 177.759 177.584 0.157 0.000 1.195 322 A CA -0.465 51.645 52.037 0.122 0.000 0.769 322 A CB 0.536 19.512 19.000 -0.039 0.000 1.163 322 A HN 0.779 nan 8.150 nan 0.000 0.472 323 S N 1.396 117.223 115.700 0.211 0.000 2.552 323 S HA 0.263 4.742 4.470 0.015 0.000 0.271 323 S C 0.996 175.662 174.600 0.109 0.000 1.168 323 S CA 0.385 58.693 58.200 0.179 0.000 1.026 323 S CB 0.286 63.644 63.200 0.264 0.000 1.120 323 S HN 0.846 nan 8.310 nan 0.000 0.514 324 E N 0.060 120.311 120.200 0.086 0.000 2.371 324 E HA -0.056 4.303 4.350 0.015 0.000 0.194 324 E C 1.165 177.740 176.600 -0.042 0.000 1.012 324 E CA 0.871 57.288 56.400 0.028 0.000 0.860 324 E CB -0.216 29.501 29.700 0.028 0.000 0.811 324 E HN 0.812 nan 8.360 nan 0.000 0.502 325 E N -0.247 119.922 120.200 -0.051 0.000 2.228 325 E HA 0.197 4.556 4.350 0.015 0.000 0.197 325 E C -0.030 176.194 176.600 -0.627 0.000 0.909 325 E CA 0.118 56.317 56.400 -0.334 0.000 0.911 325 E CB 0.078 29.623 29.700 -0.257 0.000 0.887 325 E HN 0.090 nan 8.360 nan 0.000 0.481 326 F N -0.087 119.825 119.950 -0.064 0.000 2.740 326 F HA 0.593 5.128 4.527 0.014 0.000 0.357 326 F C -0.285 175.293 175.800 -0.370 0.000 1.141 326 F CA -1.363 56.481 58.000 -0.260 0.000 1.044 326 F CB 1.183 39.947 39.000 -0.393 0.000 1.430 326 F HN -0.054 nan 8.300 nan 0.000 0.518 327 C N -0.046 118.908 119.300 -0.577 0.000 2.802 327 C HA 0.714 5.183 4.460 0.015 0.000 0.307 327 C C -1.599 172.901 174.990 -0.817 0.000 1.222 327 C CA -1.070 57.557 59.018 -0.652 0.000 1.580 327 C CB 1.299 28.392 27.740 -1.078 0.000 2.119 327 C HN 0.563 nan 8.230 nan 0.000 0.479 328 Y N 1.742 121.926 120.300 -0.192 0.000 2.373 328 Y HA 0.627 5.185 4.550 0.014 0.000 0.336 328 Y C -0.178 175.734 175.900 0.020 0.000 0.979 328 Y CA -0.801 57.263 58.100 -0.060 0.000 1.080 328 Y CB 0.848 39.285 38.460 -0.039 0.000 1.190 328 Y HN 0.360 nan 8.280 nan 0.000 0.446 329 L N 5.446 126.770 121.223 0.170 0.000 2.276 329 L HA 0.505 4.854 4.340 0.015 0.000 0.286 329 L C -0.709 175.930 176.870 -0.385 0.000 1.024 329 L CA -0.466 54.359 54.840 -0.025 0.000 0.826 329 L CB 0.769 42.917 42.059 0.149 0.000 1.211 329 L HN 0.509 nan 8.230 nan 0.000 0.422 330 L N 3.642 124.535 121.223 -0.550 0.000 2.343 330 L HA 0.600 4.949 4.340 0.015 0.000 0.275 330 L C -0.804 175.438 176.870 -1.046 0.000 1.056 330 L CA -0.292 54.203 54.840 -0.576 0.000 0.804 330 L CB 1.155 43.059 42.059 -0.259 0.000 1.203 330 L HN 0.330 nan 8.230 nan 0.000 0.440 331 F N 0.162 119.921 119.950 -0.318 0.000 2.631 331 F HA 0.504 5.040 4.527 0.015 0.000 0.308 331 F C -0.362 175.215 175.800 -0.372 0.000 1.097 331 F CA -0.840 56.925 58.000 -0.392 0.000 0.952 331 F CB 1.948 40.506 39.000 -0.737 0.000 1.307 331 F HN 0.347 nan 8.300 nan 0.000 0.450 332 E N 1.221 121.450 120.200 0.048 0.000 2.290 332 E HA 0.718 5.077 4.350 0.015 0.000 0.274 332 E C -1.840 174.815 176.600 0.091 0.000 0.889 332 E CA -0.349 56.088 56.400 0.062 0.000 0.760 332 E CB 1.894 31.640 29.700 0.076 0.000 1.206 332 E HN 0.759 nan 8.360 nan 0.000 0.419 333 C N 2.251 121.618 119.300 0.113 0.000 3.108 333 C HA 0.356 4.825 4.460 0.015 0.000 0.321 333 C C 1.015 176.065 174.990 0.100 0.000 1.357 333 C CA -0.515 58.562 59.018 0.099 0.000 1.562 333 C CB 1.918 29.734 27.740 0.126 0.000 2.003 333 C HN 0.892 nan 8.230 nan 0.000 0.460 334 Q N 0.016 119.869 119.800 0.087 0.000 2.373 334 Q HA 0.245 4.593 4.340 0.015 0.000 0.210 334 Q C -0.241 175.815 176.000 0.093 0.000 0.913 334 Q CA 0.728 56.578 55.803 0.078 0.000 0.911 334 Q CB 0.336 29.107 28.738 0.055 0.000 1.040 334 Q HN 0.521 nan 8.270 nan 0.000 0.521 335 I N 1.857 122.506 120.570 0.131 0.000 2.307 335 I HA 0.114 4.293 4.170 0.015 0.000 0.287 335 I C 0.709 176.941 176.117 0.191 0.000 1.054 335 I CA 0.168 61.567 61.300 0.165 0.000 1.218 335 I CB 1.115 39.236 38.000 0.202 0.000 1.398 335 I HN 0.041 nan 8.210 nan 0.000 0.475 336 K N 3.642 124.119 120.400 0.128 0.000 2.217 336 K HA -0.018 4.311 4.320 0.015 0.000 0.202 336 K C 0.529 177.189 176.600 0.100 0.000 1.051 336 K CA 0.890 57.233 56.287 0.093 0.000 0.952 336 K CB 0.454 32.999 32.500 0.075 0.000 0.736 336 K HN 0.574 nan 8.250 nan 0.000 0.453 337 E N 0.386 120.671 120.200 0.142 0.000 2.347 337 E HA 0.272 4.631 4.350 0.015 0.000 0.285 337 E C -1.705 174.994 176.600 0.166 0.000 0.925 337 E CA -0.382 56.116 56.400 0.163 0.000 0.779 337 E CB 1.374 31.135 29.700 0.102 0.000 1.233 337 E HN -0.001 nan 8.360 nan 0.000 0.414 338 I N 2.161 122.854 120.570 0.205 0.000 3.205 338 I HA 0.473 4.651 4.170 0.015 0.000 0.310 338 I C 0.143 176.319 176.117 0.098 0.000 1.089 338 I CA -0.614 60.751 61.300 0.109 0.000 1.023 338 I CB 1.756 39.762 38.000 0.010 0.000 1.269 338 I HN 0.745 nan 8.210 nan 0.000 0.512 339 S N 2.332 118.071 115.700 0.066 0.000 2.645 339 S HA 0.300 4.779 4.470 0.015 0.000 0.266 339 S C 0.726 175.386 174.600 0.100 0.000 1.258 339 S CA -0.427 57.813 58.200 0.066 0.000 0.990 339 S CB 1.672 64.892 63.200 0.033 0.000 0.967 339 S HN 0.688 nan 8.310 nan 0.000 0.556 340 R N 0.400 120.953 120.500 0.087 0.000 2.062 340 R HA 0.093 4.441 4.340 0.015 0.000 0.229 340 R C 0.850 177.233 176.300 0.140 0.000 1.128 340 R CA 1.273 57.439 56.100 0.109 0.000 0.960 340 R CB -0.946 29.404 30.300 0.083 0.000 0.855 340 R HN 0.761 nan 8.270 nan 0.000 0.432 341 V N -0.680 119.276 119.914 0.070 0.000 2.953 341 V HA 0.571 4.699 4.120 0.015 0.000 0.304 341 V C -0.364 175.839 176.094 0.181 0.000 1.073 341 V CA -0.758 61.552 62.300 0.018 0.000 1.064 341 V CB 1.006 32.707 31.823 -0.203 0.000 1.047 341 V HN 0.246 nan 8.190 nan 0.000 0.478 342 F N 0.128 120.183 119.950 0.175 0.000 2.719 342 F HA 0.820 5.356 4.527 0.015 0.000 0.309 342 F C -0.720 175.288 175.800 0.346 0.000 1.138 342 F CA -1.620 56.502 58.000 0.203 0.000 0.943 342 F CB 1.198 40.259 39.000 0.103 0.000 1.304 342 F HN 0.572 nan 8.300 nan 0.000 0.445 343 R N 1.474 122.304 120.500 0.550 0.000 2.410 343 R HA 0.634 4.982 4.340 0.015 0.000 0.288 343 R C -0.739 175.919 176.300 0.598 0.000 1.051 343 R CA -0.823 55.566 56.100 0.482 0.000 1.021 343 R CB 1.308 31.859 30.300 0.419 0.000 1.032 343 R HN 0.785 nan 8.270 nan 0.000 0.481 344 R N 2.977 123.768 120.500 0.485 0.000 2.513 344 R HA 0.268 4.617 4.340 0.015 0.000 0.301 344 R C -0.816 175.599 176.300 0.191 0.000 0.968 344 R CA -0.563 55.778 56.100 0.401 0.000 0.872 344 R CB 1.352 31.864 30.300 0.353 0.000 1.177 344 R HN 0.608 nan 8.270 nan 0.000 0.444 345 M N 4.330 123.848 119.600 -0.136 0.000 2.184 345 M HA 0.269 4.758 4.480 0.015 0.000 0.351 345 M C -0.204 175.666 176.300 -0.717 0.000 1.395 345 M CA 0.214 54.965 55.300 -0.916 0.000 1.117 345 M CB 0.816 32.844 32.600 -0.953 0.000 1.708 345 M HN 0.871 nan 8.290 nan 0.000 0.468 346 G N 5.361 113.509 108.800 -1.085 0.000 2.642 346 G HA2 0.679 4.648 3.960 0.015 0.000 0.291 346 G HA3 0.679 4.648 3.960 0.015 0.000 0.291 346 G C -2.917 171.469 174.900 -0.857 0.000 1.345 346 G CA -1.131 43.114 45.100 -1.426 0.000 1.043 346 G HN 0.513 nan 8.290 nan 0.000 0.528 347 P HA 0.110 nan 4.420 nan 0.000 0.274 347 P C -0.754 176.438 177.300 -0.180 0.000 1.260 347 P CA -0.095 62.802 63.100 -0.339 0.000 0.793 347 P CB 0.821 32.364 31.700 -0.261 0.000 1.048 348 Q N -0.214 119.511 119.800 -0.126 0.000 2.299 348 Q HA 0.163 4.512 4.340 0.015 0.000 0.246 348 Q C 1.174 177.179 176.000 0.008 0.000 0.935 348 Q CA -0.307 55.458 55.803 -0.064 0.000 0.887 348 Q CB 0.296 28.932 28.738 -0.170 0.000 1.223 348 Q HN 0.470 nan 8.270 nan 0.000 0.439 349 F N 0.852 120.878 119.950 0.126 0.000 2.236 349 F HA -0.244 4.292 4.527 0.014 0.000 0.302 349 F C 1.171 177.037 175.800 0.110 0.000 1.073 349 F CA 0.975 59.103 58.000 0.213 0.000 1.336 349 F CB -0.289 38.798 39.000 0.145 0.000 1.040 349 F HN 0.448 nan 8.300 nan 0.000 0.507 350 E N 1.621 121.322 120.200 -0.832 0.000 1.998 350 E HA -0.249 4.110 4.350 0.015 0.000 0.221 350 E C 0.554 177.028 176.600 -0.210 0.000 1.018 350 E CA 1.606 57.647 56.400 -0.598 0.000 0.891 350 E CB -1.427 27.957 29.700 -0.526 0.000 0.807 350 E HN 0.646 nan 8.360 nan 0.000 0.523 351 D N 1.427 121.727 120.400 -0.166 0.000 2.417 351 D HA -0.076 4.573 4.640 0.015 0.000 0.250 351 D C 0.773 177.037 176.300 -0.061 0.000 1.166 351 D CA 0.236 54.179 54.000 -0.095 0.000 0.881 351 D CB 0.882 41.626 40.800 -0.093 0.000 1.164 351 D HN 0.415 nan 8.370 nan 0.000 0.467 352 E N 3.106 123.285 120.200 -0.036 0.000 2.340 352 E HA -0.090 4.269 4.350 0.015 0.000 0.194 352 E C 1.888 178.460 176.600 -0.048 0.000 0.996 352 E CA -0.410 55.974 56.400 -0.028 0.000 0.869 352 E CB -0.044 29.656 29.700 0.001 0.000 0.835 352 E HN 0.437 nan 8.360 nan 0.000 0.493 353 R N 1.428 121.902 120.500 -0.043 0.000 2.119 353 R HA -0.184 4.165 4.340 0.015 0.000 0.246 353 R C 1.433 177.704 176.300 -0.049 0.000 1.146 353 R CA 2.516 58.591 56.100 -0.042 0.000 0.962 353 R CB -0.203 30.074 30.300 -0.038 0.000 0.863 353 R HN 0.285 nan 8.270 nan 0.000 0.442 354 N N -1.324 117.339 118.700 -0.061 0.000 2.368 354 N HA -0.022 4.727 4.740 0.015 0.000 0.176 354 N C 1.492 176.953 175.510 -0.082 0.000 1.021 354 N CA 0.611 53.623 53.050 -0.064 0.000 0.888 354 N CB 0.352 38.790 38.487 -0.081 0.000 0.995 354 N HN -0.054 nan 8.380 nan 0.000 0.437 355 V N 1.726 121.565 119.914 -0.125 0.000 2.332 355 V HA -0.278 3.851 4.120 0.015 0.000 0.248 355 V C 2.300 178.258 176.094 -0.227 0.000 1.055 355 V CA 1.646 63.804 62.300 -0.236 0.000 1.038 355 V CB -0.385 31.303 31.823 -0.225 0.000 0.651 355 V HN 0.303 nan 8.190 nan 0.000 0.450 356 K N -0.016 120.296 120.400 -0.147 0.000 2.025 356 K HA -0.175 4.154 4.320 0.015 0.000 0.207 356 K C 2.285 178.833 176.600 -0.087 0.000 1.049 356 K CA 1.391 57.603 56.287 -0.125 0.000 0.933 356 K CB -0.117 32.334 32.500 -0.082 0.000 0.714 356 K HN 0.387 nan 8.250 nan 0.000 0.438 357 K N -0.202 120.169 120.400 -0.048 0.000 2.103 357 K HA -0.189 4.140 4.320 0.015 0.000 0.207 357 K C 2.033 178.629 176.600 -0.007 0.000 1.048 357 K CA 1.490 57.761 56.287 -0.026 0.000 0.930 357 K CB -0.263 32.232 32.500 -0.008 0.000 0.716 357 K HN 0.138 nan 8.250 nan 0.000 0.444 358 F N 1.736 121.587 119.950 -0.166 0.000 2.113 358 F HA -0.113 4.424 4.527 0.017 0.000 0.297 358 F C 1.739 177.430 175.800 -0.181 0.000 1.103 358 F CA 1.287 59.184 58.000 -0.171 0.000 1.248 358 F CB -0.095 38.775 39.000 -0.217 0.000 0.999 358 F HN -0.129 nan 8.300 nan 0.000 0.475 359 L N -0.095 121.019 121.223 -0.181 0.000 2.478 359 L HA -0.074 4.275 4.340 0.015 0.000 0.223 359 L C 2.437 179.190 176.870 -0.196 0.000 1.140 359 L CA 0.965 55.649 54.840 -0.261 0.000 0.842 359 L CB -1.015 40.860 42.059 -0.307 0.000 0.953 359 L HN 0.285 nan 8.230 nan 0.000 0.452 360 S N -0.853 114.753 115.700 -0.157 0.000 2.453 360 S HA -0.023 4.456 4.470 0.015 0.000 0.231 360 S C 1.191 175.720 174.600 -0.119 0.000 1.005 360 S CA -0.021 58.110 58.200 -0.113 0.000 0.949 360 S CB -0.121 63.029 63.200 -0.083 0.000 0.774 360 S HN 0.229 nan 8.310 nan 0.000 0.510 361 R N 2.984 123.385 120.500 -0.165 0.000 2.449 361 R HA 0.220 4.569 4.340 0.015 0.000 0.296 361 R C -0.905 175.311 176.300 -0.140 0.000 1.047 361 R CA -0.003 56.003 56.100 -0.156 0.000 1.018 361 R CB -0.774 29.398 30.300 -0.214 0.000 0.962 361 R HN 0.379 nan 8.270 nan 0.000 0.428 362 N N 2.280 120.922 118.700 -0.097 0.000 2.406 362 N HA -0.012 4.737 4.740 0.015 0.000 0.274 362 N C 0.054 175.515 175.510 -0.082 0.000 1.249 362 N CA 0.359 53.362 53.050 -0.079 0.000 0.951 362 N CB 0.306 38.756 38.487 -0.061 0.000 1.241 362 N HN 0.163 nan 8.380 nan 0.000 0.485 363 R N 1.291 121.743 120.500 -0.080 0.000 2.674 363 R HA 0.610 4.959 4.340 0.015 0.000 0.266 363 R C 0.453 176.718 176.300 -0.058 0.000 1.016 363 R CA -0.490 55.575 56.100 -0.058 0.000 1.062 363 R CB 0.917 31.195 30.300 -0.037 0.000 1.142 363 R HN 0.520 nan 8.270 nan 0.000 0.517 364 A N 1.647 124.419 122.820 -0.080 0.000 2.308 364 A HA 0.210 4.539 4.320 0.015 0.000 0.217 364 A C 0.525 177.849 177.584 -0.433 0.000 1.216 364 A CA 0.339 52.222 52.037 -0.256 0.000 0.864 364 A CB -0.054 18.747 19.000 -0.332 0.000 0.902 364 A HN 0.676 nan 8.150 nan 0.000 0.499 365 F N -1.190 118.807 119.950 0.078 0.000 2.856 365 F HA 0.307 4.843 4.527 0.015 0.000 0.338 365 F C 0.399 176.331 175.800 0.221 0.000 1.100 365 F CA -0.113 57.975 58.000 0.147 0.000 1.150 365 F CB 0.728 39.849 39.000 0.203 0.000 1.101 365 F HN 0.196 nan 8.300 nan 0.000 0.548 366 R N 2.019 122.708 120.500 0.315 0.000 1.507 366 R HA -0.117 4.232 4.340 0.015 0.000 0.404 366 R C -3.169 173.376 176.300 0.407 0.000 1.291 366 R CA -0.176 56.101 56.100 0.295 0.000 1.082 366 R CB -1.076 29.387 30.300 0.271 0.000 3.235 366 R HN 0.012 nan 8.270 nan 0.000 0.491 367 P HA 0.187 nan 4.420 nan 0.000 0.272 367 P C -0.553 177.103 177.300 0.595 0.000 1.223 367 P CA -0.036 63.344 63.100 0.467 0.000 0.784 367 P CB 0.312 32.296 31.700 0.473 0.000 0.923 368 F N -0.156 119.954 119.950 0.266 0.000 2.639 368 F HA 0.706 5.241 4.527 0.014 0.000 0.339 368 F C -0.503 175.174 175.800 -0.204 0.000 1.071 368 F CA -1.831 56.178 58.000 0.014 0.000 0.994 368 F CB 0.607 39.588 39.000 -0.032 0.000 1.341 368 F HN 0.052 nan 8.300 nan 0.000 0.498 369 I N 1.044 121.423 120.570 -0.319 0.000 2.359 369 I HA 0.403 4.581 4.170 0.015 0.000 0.294 369 I C -0.897 175.183 176.117 -0.063 0.000 0.987 369 I CA -0.395 60.618 61.300 -0.478 0.000 1.225 369 I CB 1.781 39.383 38.000 -0.663 0.000 1.366 369 I HN 0.788 nan 8.210 nan 0.000 0.466 370 E N 6.540 126.752 120.200 0.020 0.000 2.287 370 E HA 0.220 4.578 4.350 0.015 0.000 0.274 370 E C -0.464 176.214 176.600 0.129 0.000 0.896 370 E CA -0.496 55.953 56.400 0.083 0.000 0.788 370 E CB 0.923 30.628 29.700 0.009 0.000 1.244 370 E HN 0.597 nan 8.360 nan 0.000 0.408 371 N N 3.024 121.760 118.700 0.061 0.000 2.693 371 N HA -0.278 4.471 4.740 0.015 0.000 0.249 371 N C 0.567 176.145 175.510 0.112 0.000 1.119 371 N CA 1.810 54.908 53.050 0.079 0.000 0.717 371 N CB -0.832 37.712 38.487 0.096 0.000 1.071 371 N HN 0.989 nan 8.380 nan 0.000 0.555 372 G N -0.717 108.146 108.800 0.106 0.000 2.278 372 G HA2 -0.281 3.688 3.960 0.015 0.000 0.210 372 G HA3 -0.281 3.688 3.960 0.015 0.000 0.210 372 G C -0.049 174.991 174.900 0.233 0.000 1.000 372 G CA 0.377 45.617 45.100 0.232 0.000 0.635 372 G HN 0.756 nan 8.290 nan 0.000 0.495 373 R N -0.950 119.606 120.500 0.093 0.000 2.854 373 R HA 0.676 5.025 4.340 0.015 0.000 0.271 373 R C -0.776 175.417 176.300 -0.179 0.000 0.994 373 R CA -1.211 54.867 56.100 -0.037 0.000 0.945 373 R CB 1.123 31.318 30.300 -0.176 0.000 1.194 373 R HN 0.083 nan 8.270 nan 0.000 0.476 374 W N 0.746 121.830 121.300 -0.360 0.000 2.251 374 W HA 0.315 4.982 4.660 0.013 0.000 0.329 374 W C -0.644 175.427 176.519 -0.746 0.000 1.234 374 W CA 0.314 57.425 57.345 -0.390 0.000 1.228 374 W CB 0.700 29.978 29.460 -0.303 0.000 1.135 374 W HN 0.448 nan 8.180 nan 0.000 0.576 375 W N 1.430 122.506 121.300 -0.373 0.000 2.950 375 W HA 0.690 5.354 4.660 0.005 0.000 0.340 375 W C -0.521 175.828 176.519 -0.284 0.000 1.139 375 W CA -1.066 55.969 57.345 -0.518 0.000 1.188 375 W CB 1.353 30.131 29.460 -1.136 0.000 1.426 375 W HN 0.418 nan 8.180 nan 0.000 0.531 376 A N 2.040 125.000 122.820 0.235 0.000 2.401 376 A HA 0.851 5.179 4.320 0.015 0.000 0.310 376 A C -1.848 175.816 177.584 0.133 0.000 1.075 376 A CA -0.748 51.402 52.037 0.189 0.000 0.746 376 A CB 0.828 19.902 19.000 0.124 0.000 1.277 376 A HN 0.560 nan 8.150 nan 0.000 0.425 377 F N 0.882 120.966 119.950 0.224 0.000 2.404 377 F HA 0.514 5.050 4.527 0.015 0.000 0.354 377 F C 0.608 176.361 175.800 -0.079 0.000 1.122 377 F CA -0.101 57.949 58.000 0.085 0.000 1.080 377 F CB 1.645 40.715 39.000 0.116 0.000 1.131 377 F HN 0.699 nan 8.300 nan 0.000 0.471 378 E N 2.590 122.639 120.200 -0.251 0.000 2.320 378 E HA 0.543 4.902 4.350 0.015 0.000 0.264 378 E C -1.010 175.248 176.600 -0.570 0.000 0.923 378 E CA -0.728 55.350 56.400 -0.537 0.000 0.796 378 E CB 1.434 30.531 29.700 -1.004 0.000 1.262 378 E HN 0.311 nan 8.360 nan 0.000 0.428 379 M N 1.602 121.070 119.600 -0.220 0.000 2.436 379 M HA 0.479 4.968 4.480 0.015 0.000 0.331 379 M C -0.314 176.089 176.300 0.171 0.000 1.135 379 M CA -0.474 54.828 55.300 0.004 0.000 0.987 379 M CB 1.565 34.189 32.600 0.040 0.000 1.687 379 M HN 0.395 nan 8.290 nan 0.000 0.445 380 R N 1.279 121.914 120.500 0.226 0.000 2.500 380 R HA 0.303 4.652 4.340 0.015 0.000 0.275 380 R C 0.618 176.864 176.300 -0.091 0.000 1.051 380 R CA -0.705 55.437 56.100 0.070 0.000 1.088 380 R CB 1.115 31.411 30.300 -0.007 0.000 1.063 380 R HN 0.381 nan 8.270 nan 0.000 0.511 381 K N 1.678 121.890 120.400 -0.313 0.000 2.444 381 K HA 0.119 4.448 4.320 0.015 0.000 0.193 381 K C -0.210 176.355 176.600 -0.059 0.000 1.024 381 K CA 0.426 56.612 56.287 -0.168 0.000 1.077 381 K CB -0.049 32.391 32.500 -0.101 0.000 0.833 381 K HN 0.391 nan 8.250 nan 0.000 0.517 382 F N -2.653 117.401 119.950 0.174 0.000 2.665 382 F HA 0.352 4.887 4.527 0.013 0.000 0.308 382 F C 0.395 176.325 175.800 0.217 0.000 1.112 382 F CA -1.343 56.763 58.000 0.176 0.000 0.972 382 F CB 0.702 39.818 39.000 0.194 0.000 1.295 382 F HN -0.171 nan 8.300 nan 0.000 0.440 383 T N -2.625 112.212 114.554 0.470 0.000 3.043 383 T HA 0.365 4.724 4.350 0.015 0.000 0.272 383 T C 0.215 175.162 174.700 0.413 0.000 0.990 383 T CA 0.552 62.894 62.100 0.403 0.000 0.897 383 T CB -0.392 68.612 68.868 0.227 0.000 1.111 383 T HN 1.066 nan 8.240 nan 0.000 0.529 384 T N -1.432 113.274 114.554 0.252 0.000 2.916 384 T HA 0.603 4.962 4.350 0.015 0.000 0.292 384 T C -2.531 171.741 174.700 -0.713 0.000 1.064 384 T CA -1.877 60.181 62.100 -0.070 0.000 1.011 384 T CB 2.159 70.967 68.868 -0.100 0.000 1.152 384 T HN -0.332 nan 8.240 nan 0.000 0.510 385 P HA -0.006 nan 4.420 nan 0.000 0.215 385 P C 1.191 177.909 177.300 -0.970 0.000 1.157 385 P CA 1.009 63.295 63.100 -1.356 0.000 0.863 385 P CB 0.104 31.392 31.700 -0.686 0.000 0.787 386 E N -0.061 119.570 120.200 -0.949 0.000 2.038 386 E HA -0.217 4.141 4.350 0.015 0.000 0.195 386 E C 2.016 178.363 176.600 -0.422 0.000 1.000 386 E CA 1.368 57.288 56.400 -0.801 0.000 0.803 386 E CB -0.791 28.561 29.700 -0.581 0.000 0.750 386 E HN 0.349 nan 8.360 nan 0.000 0.448 387 E N -0.423 119.584 120.200 -0.323 0.000 2.097 387 E HA -0.188 4.171 4.350 0.015 0.000 0.196 387 E C 2.107 178.538 176.600 -0.283 0.000 1.000 387 E CA 1.124 57.430 56.400 -0.158 0.000 0.804 387 E CB -0.338 29.372 29.700 0.016 0.000 0.740 387 E HN 0.378 nan 8.360 nan 0.000 0.454 388 G N 0.316 108.743 108.800 -0.621 0.000 2.433 388 G HA2 -0.244 3.724 3.960 0.015 0.000 0.216 388 G HA3 -0.244 3.724 3.960 0.015 0.000 0.216 388 G C 1.700 176.444 174.900 -0.260 0.000 1.186 388 G CA 0.814 45.392 45.100 -0.870 0.000 0.779 388 G HN 0.162 nan 8.290 nan 0.000 0.543 389 V N 0.794 120.609 119.914 -0.165 0.000 2.332 389 V HA -0.190 3.939 4.120 0.015 0.000 0.248 389 V C 2.848 178.925 176.094 -0.028 0.000 1.055 389 V CA 2.123 64.381 62.300 -0.070 0.000 1.038 389 V CB -0.473 31.357 31.823 0.012 0.000 0.651 389 V HN 0.355 nan 8.190 nan 0.000 0.450 390 R N -0.343 120.172 120.500 0.026 0.000 2.105 390 R HA -0.195 4.154 4.340 0.015 0.000 0.239 390 R C 2.619 179.039 176.300 0.200 0.000 1.135 390 R CA 1.992 58.223 56.100 0.219 0.000 0.967 390 R CB -0.397 29.971 30.300 0.113 0.000 0.861 390 R HN 0.530 nan 8.270 nan 0.000 0.442 391 S N -0.537 115.210 115.700 0.079 0.000 2.345 391 S HA -0.176 4.303 4.470 0.015 0.000 0.219 391 S C 1.827 176.464 174.600 0.061 0.000 1.031 391 S CA 1.047 59.321 58.200 0.123 0.000 0.984 391 S CB -0.507 62.826 63.200 0.221 0.000 0.874 391 S HN 0.501 nan 8.310 nan 0.000 0.451 392 Y N 2.327 122.459 120.300 -0.281 0.000 2.070 392 Y HA -0.117 4.443 4.550 0.017 0.000 0.280 392 Y C 2.523 178.294 175.900 -0.215 0.000 1.148 392 Y CA 1.693 59.500 58.100 -0.489 0.000 1.125 392 Y CB -1.174 36.493 38.460 -1.321 0.000 0.975 392 Y HN 0.312 nan 8.280 nan 0.000 0.492 393 A N -0.712 121.919 122.820 -0.315 0.000 1.883 393 A HA -0.217 4.112 4.320 0.015 0.000 0.217 393 A C 2.414 179.909 177.584 -0.149 0.000 1.186 393 A CA 2.276 54.044 52.037 -0.449 0.000 0.624 393 A CB -1.262 17.178 19.000 -0.934 0.000 0.822 393 A HN 0.523 nan 8.150 nan 0.000 0.444 394 S N -1.512 114.288 115.700 0.165 0.000 2.423 394 S HA -0.100 4.379 4.470 0.015 0.000 0.231 394 S C 1.970 176.720 174.600 0.250 0.000 1.014 394 S CA 1.686 60.096 58.200 0.350 0.000 0.965 394 S CB -0.271 63.119 63.200 0.317 0.000 0.785 394 S HN 0.750 nan 8.310 nan 0.000 0.495 395 T N -0.366 114.246 114.554 0.097 0.000 3.015 395 T HA 0.086 4.445 4.350 0.015 0.000 0.250 395 T C 0.404 174.925 174.700 -0.297 0.000 1.057 395 T CA 0.265 62.367 62.100 0.003 0.000 1.066 395 T CB -0.044 68.847 68.868 0.038 0.000 0.959 395 T HN 0.387 nan 8.240 nan 0.000 0.488 396 H N 0.645 119.427 119.070 -0.480 0.000 2.510 396 H HA 0.298 4.863 4.556 0.015 0.000 0.266 396 H C 1.350 176.327 175.328 -0.585 0.000 1.146 396 H CA -0.910 54.746 56.048 -0.653 0.000 0.993 396 H CB -0.263 28.897 29.762 -1.002 0.000 1.727 396 H HN 0.457 nan 8.280 nan 0.000 0.590 397 W N -0.297 120.878 121.300 -0.209 0.000 2.321 397 W HA -0.183 4.487 4.660 0.016 0.000 0.306 397 W C 0.345 176.793 176.519 -0.118 0.000 1.217 397 W CA 0.643 57.875 57.345 -0.189 0.000 1.257 397 W CB -0.869 28.517 29.460 -0.124 0.000 1.145 397 W HN 0.304 nan 8.180 nan 0.000 0.509 398 H N 1.390 119.725 119.070 -1.225 0.000 3.109 398 H HA 0.256 4.821 4.556 0.014 0.000 0.266 398 H C 0.202 175.219 175.328 -0.518 0.000 1.334 398 H CA 1.632 57.112 56.048 -0.947 0.000 1.456 398 H CB 0.793 29.635 29.762 -1.534 0.000 1.587 398 H HN 0.131 nan 8.280 nan 0.000 0.500 399 T N 3.938 118.333 114.554 -0.265 0.000 5.061 399 T HA -0.072 4.287 4.350 0.015 0.000 0.292 399 T C 0.700 175.338 174.700 -0.103 0.000 1.334 399 T CA -0.130 61.902 62.100 -0.114 0.000 0.920 399 T CB -1.018 67.836 68.868 -0.024 0.000 0.728 399 T HN 0.474 nan 8.240 nan 0.000 0.509 400 L N 2.503 123.645 121.223 -0.136 0.000 2.851 400 L HA 0.584 4.933 4.340 0.015 0.000 0.237 400 L C 1.028 177.817 176.870 -0.134 0.000 1.257 400 L CA 0.242 55.015 54.840 -0.111 0.000 1.061 400 L CB -0.223 41.748 42.059 -0.147 0.000 1.372 400 L HN 0.555 nan 8.230 nan 0.000 0.493 401 G N 0.582 109.297 108.800 -0.142 0.000 2.907 401 G HA2 -0.211 3.758 3.960 0.015 0.000 0.686 401 G HA3 -0.211 3.758 3.960 0.015 0.000 0.686 401 G C 0.160 174.974 174.900 -0.144 0.000 1.115 401 G CA -0.181 44.839 45.100 -0.134 0.000 0.760 401 G HN 0.201 nan 8.290 nan 0.000 0.620 402 K N 1.231 121.550 120.400 -0.135 0.000 2.015 402 K HA -0.147 4.181 4.320 0.015 0.000 0.216 402 K C 2.242 178.810 176.600 -0.053 0.000 1.052 402 K CA 2.798 59.015 56.287 -0.116 0.000 0.937 402 K CB -0.240 32.215 32.500 -0.075 0.000 0.719 402 K HN 0.518 nan 8.250 nan 0.000 0.446 403 N N -0.417 118.260 118.700 -0.039 0.000 2.197 403 N HA -0.084 4.664 4.740 0.015 0.000 0.184 403 N C 1.896 177.403 175.510 -0.004 0.000 1.030 403 N CA 1.389 54.432 53.050 -0.010 0.000 0.851 403 N CB -0.351 38.133 38.487 -0.005 0.000 1.003 403 N HN 0.005 nan 8.380 nan 0.000 0.430 404 V N 1.645 121.542 119.914 -0.028 0.000 2.282 404 V HA -0.205 3.924 4.120 0.015 0.000 0.249 404 V C 2.527 178.511 176.094 -0.184 0.000 1.057 404 V CA 2.227 64.482 62.300 -0.075 0.000 1.032 404 V CB -1.290 30.459 31.823 -0.124 0.000 0.645 404 V HN 0.371 nan 8.190 nan 0.000 0.447 405 G N -0.848 107.884 108.800 -0.113 0.000 2.440 405 G HA2 -0.265 3.704 3.960 0.015 0.000 0.218 405 G HA3 -0.265 3.704 3.960 0.015 0.000 0.218 405 G C 1.459 176.466 174.900 0.179 0.000 1.154 405 G CA 0.988 46.092 45.100 0.007 0.000 0.767 405 G HN 0.585 nan 8.290 nan 0.000 0.552 406 E N 0.080 120.356 120.200 0.127 0.000 2.110 406 E HA -0.100 4.259 4.350 0.015 0.000 0.193 406 E C 2.689 179.252 176.600 -0.063 0.000 0.988 406 E CA 1.001 57.424 56.400 0.039 0.000 0.804 406 E CB -0.111 29.612 29.700 0.039 0.000 0.745 406 E HN 0.426 nan 8.360 nan 0.000 0.458 407 S N 0.612 116.309 115.700 -0.005 0.000 2.355 407 S HA -0.107 4.372 4.470 0.015 0.000 0.222 407 S C 1.979 176.613 174.600 0.057 0.000 1.031 407 S CA 0.736 58.971 58.200 0.058 0.000 0.993 407 S CB -0.145 63.162 63.200 0.179 0.000 0.859 407 S HN 0.187 nan 8.310 nan 0.000 0.453 408 I N 1.486 122.024 120.570 -0.053 0.000 2.454 408 I HA -0.143 4.036 4.170 0.015 0.000 0.254 408 I C 2.779 178.921 176.117 0.042 0.000 1.156 408 I CA 1.132 62.411 61.300 -0.036 0.000 1.433 408 I CB -0.385 37.438 38.000 -0.296 0.000 1.082 408 I HN 0.365 nan 8.210 nan 0.000 0.432 409 R N 1.872 122.273 120.500 -0.166 0.000 2.115 409 R HA -0.184 4.165 4.340 0.015 0.000 0.230 409 R C 1.769 177.886 176.300 -0.304 0.000 1.111 409 R CA 1.781 57.545 56.100 -0.560 0.000 0.976 409 R CB -0.045 29.418 30.300 -1.395 0.000 0.870 409 R HN 0.569 nan 8.270 nan 0.000 0.445 410 E N -1.767 118.348 120.200 -0.141 0.000 2.474 410 E HA -0.032 4.327 4.350 0.015 0.000 0.195 410 E C -0.570 176.116 176.600 0.143 0.000 1.039 410 E CA -0.192 56.187 56.400 -0.035 0.000 0.881 410 E CB 0.224 29.903 29.700 -0.036 0.000 0.970 410 E HN 0.354 nan 8.360 nan 0.000 0.486 411 Y N 0.168 120.486 120.300 0.029 0.000 2.484 411 Y HA 0.341 4.900 4.550 0.016 0.000 0.341 411 Y C -2.264 173.782 175.900 0.245 0.000 1.333 411 Y CA -1.493 56.648 58.100 0.068 0.000 1.390 411 Y CB 0.655 39.154 38.460 0.065 0.000 1.321 411 Y HN 0.074 nan 8.280 nan 0.000 0.487 412 F N 4.693 124.170 119.950 -0.788 0.000 2.714 412 F HA 0.643 5.179 4.527 0.016 0.000 0.313 412 F C -2.178 173.346 175.800 -0.459 0.000 1.104 412 F CA -0.454 57.124 58.000 -0.703 0.000 1.005 412 F CB 0.917 39.768 39.000 -0.249 0.000 1.268 412 F HN 0.604 nan 8.300 nan 0.000 0.449 413 E N 3.815 123.901 120.200 -0.191 0.000 2.416 413 E HA 0.750 5.109 4.350 0.015 0.000 0.273 413 E C -1.741 174.957 176.600 0.163 0.000 0.935 413 E CA -1.219 55.115 56.400 -0.110 0.000 0.784 413 E CB 3.232 32.880 29.700 -0.086 0.000 1.301 413 E HN 0.712 nan 8.360 nan 0.000 0.454 414 I N 2.234 122.880 120.570 0.125 0.000 2.382 414 I HA 0.277 4.456 4.170 0.015 0.000 0.285 414 I C -0.615 175.564 176.117 0.104 0.000 1.007 414 I CA -1.010 60.395 61.300 0.177 0.000 1.142 414 I CB 1.018 39.101 38.000 0.139 0.000 1.289 414 I HN 0.417 nan 8.210 nan 0.000 0.453 415 I N 5.122 125.771 120.570 0.133 0.000 2.353 415 I HA 0.441 4.620 4.170 0.015 0.000 0.293 415 I C 0.385 176.546 176.117 0.074 0.000 0.992 415 I CA 0.119 61.461 61.300 0.070 0.000 1.268 415 I CB 1.251 39.286 38.000 0.058 0.000 1.387 415 I HN 0.506 nan 8.210 nan 0.000 0.478 416 S N 2.429 118.127 115.700 -0.004 0.000 2.732 416 S HA 0.846 5.325 4.470 0.015 0.000 0.293 416 S C 0.404 174.911 174.600 -0.154 0.000 1.159 416 S CA -0.036 58.145 58.200 -0.031 0.000 0.847 416 S CB 1.716 64.921 63.200 0.008 0.000 1.169 416 S HN 1.115 nan 8.310 nan 0.000 0.501 417 G N 1.642 110.338 108.800 -0.174 0.000 2.594 417 G HA2 -0.298 3.671 3.960 0.015 0.000 0.297 417 G HA3 -0.298 3.671 3.960 0.015 0.000 0.297 417 G C 0.565 175.190 174.900 -0.458 0.000 1.273 417 G CA 0.858 45.839 45.100 -0.199 0.000 0.974 417 G HN 0.676 nan 8.290 nan 0.000 0.552 418 E N 0.649 120.752 120.200 -0.161 0.000 2.051 418 E HA -0.111 4.248 4.350 0.015 0.000 0.192 418 E C 2.461 178.968 176.600 -0.155 0.000 0.991 418 E CA 1.583 57.950 56.400 -0.056 0.000 0.799 418 E CB -0.408 29.334 29.700 0.070 0.000 0.748 418 E HN 0.705 nan 8.360 nan 0.000 0.449 419 K N 0.466 120.791 120.400 -0.125 0.000 2.366 419 K HA -0.157 4.172 4.320 0.015 0.000 0.202 419 K C 1.988 178.509 176.600 -0.132 0.000 1.045 419 K CA 0.654 56.887 56.287 -0.090 0.000 0.934 419 K CB -0.121 32.344 32.500 -0.058 0.000 0.746 419 K HN 0.015 nan 8.250 nan 0.000 0.470 420 L N -0.439 120.601 121.223 -0.305 0.000 2.307 420 L HA 0.088 4.437 4.340 0.015 0.000 0.211 420 L C 1.428 178.161 176.870 -0.229 0.000 1.099 420 L CA 1.166 55.827 54.840 -0.298 0.000 0.816 420 L CB -0.086 41.733 42.059 -0.399 0.000 0.952 420 L HN 0.035 nan 8.230 nan 0.000 0.455 421 F N -0.601 119.353 119.950 0.007 0.000 2.661 421 F HA -0.020 4.516 4.527 0.014 0.000 0.298 421 F C 2.087 177.875 175.800 -0.020 0.000 1.137 421 F CA 0.234 58.227 58.000 -0.012 0.000 1.454 421 F CB -0.189 38.810 39.000 -0.003 0.000 1.103 421 F HN -0.005 nan 8.300 nan 0.000 0.577 422 K N 0.146 120.609 120.400 0.105 0.000 2.228 422 K HA -0.043 4.286 4.320 0.015 0.000 0.202 422 K C 0.750 177.363 176.600 0.022 0.000 1.051 422 K CA 0.476 56.799 56.287 0.060 0.000 0.960 422 K CB 0.012 32.534 32.500 0.036 0.000 0.743 422 K HN 0.098 nan 8.250 nan 0.000 0.458 423 E N 0.839 121.035 120.200 -0.007 0.000 2.409 423 E HA 0.010 4.369 4.350 0.015 0.000 0.257 423 E C -2.184 174.329 176.600 -0.145 0.000 1.150 423 E CA -1.671 54.688 56.400 -0.068 0.000 0.942 423 E CB -0.010 29.645 29.700 -0.075 0.000 0.979 423 E HN -0.082 nan 8.360 nan 0.000 0.447 424 P HA -0.016 nan 4.420 nan 0.000 0.269 424 P C 0.496 177.612 177.300 -0.306 0.000 1.601 424 P CA 0.371 63.338 63.100 -0.222 0.000 0.831 424 P CB -0.202 31.402 31.700 -0.159 0.000 1.688 425 V N -5.020 114.724 119.914 -0.283 0.000 3.432 425 V HA 0.061 4.190 4.120 0.015 0.000 0.298 425 V C 1.819 177.863 176.094 -0.083 0.000 1.464 425 V CA 0.594 62.759 62.300 -0.225 0.000 1.046 425 V CB -0.768 30.886 31.823 -0.283 0.000 0.887 425 V HN 0.164 nan 8.190 nan 0.000 0.441 426 T N -1.507 113.025 114.554 -0.036 0.000 2.977 426 T HA 0.009 4.368 4.350 0.015 0.000 0.271 426 T C 1.739 176.425 174.700 -0.024 0.000 1.105 426 T CA 1.854 63.956 62.100 0.005 0.000 1.116 426 T CB -0.153 68.720 68.868 0.009 0.000 0.878 426 T HN 0.811 nan 8.240 nan 0.000 0.509 427 A N 1.427 124.224 122.820 -0.038 0.000 1.911 427 A HA 0.192 4.521 4.320 0.015 0.000 0.212 427 A C 2.217 179.775 177.584 -0.044 0.000 1.189 427 A CA 0.892 52.907 52.037 -0.036 0.000 0.639 427 A CB -0.327 18.655 19.000 -0.031 0.000 0.839 427 A HN 0.477 nan 8.150 nan 0.000 0.449 428 E N 0.319 120.484 120.200 -0.059 0.000 2.208 428 E HA 0.010 4.369 4.350 0.015 0.000 0.193 428 E C 1.823 178.385 176.600 -0.064 0.000 0.988 428 E CA 0.486 56.842 56.400 -0.074 0.000 0.828 428 E CB -0.279 29.364 29.700 -0.095 0.000 0.763 428 E HN 0.602 nan 8.360 nan 0.000 0.478 429 L N -0.342 120.856 121.223 -0.041 0.000 2.056 429 L HA -0.192 4.157 4.340 0.015 0.000 0.207 429 L C 2.182 179.043 176.870 -0.015 0.000 1.078 429 L CA 0.798 55.630 54.840 -0.013 0.000 0.749 429 L CB -0.407 41.676 42.059 0.040 0.000 0.901 429 L HN 0.285 nan 8.230 nan 0.000 0.433 430 C N -0.107 119.179 119.300 -0.024 0.000 2.432 430 C HA -0.165 4.304 4.460 0.015 0.000 0.277 430 C C 2.781 177.753 174.990 -0.030 0.000 1.249 430 C CA 1.017 60.018 59.018 -0.028 0.000 1.725 430 C CB -0.520 27.201 27.740 -0.032 0.000 2.028 430 C HN 0.532 nan 8.230 nan 0.000 0.477 431 E N 0.717 120.893 120.200 -0.039 0.000 2.097 431 E HA -0.254 4.105 4.350 0.015 0.000 0.196 431 E C 2.072 178.645 176.600 -0.045 0.000 1.000 431 E CA 1.602 57.974 56.400 -0.046 0.000 0.804 431 E CB -0.488 29.176 29.700 -0.060 0.000 0.740 431 E HN 0.610 nan 8.360 nan 0.000 0.454 432 M N -0.829 118.743 119.600 -0.045 0.000 2.117 432 M HA -0.103 4.386 4.480 0.015 0.000 0.262 432 M C 1.688 177.981 176.300 -0.012 0.000 1.065 432 M CA 1.554 56.832 55.300 -0.036 0.000 1.114 432 M CB 0.039 32.616 32.600 -0.039 0.000 1.361 432 M HN 0.185 nan 8.290 nan 0.000 0.408 433 M N -0.727 118.869 119.600 -0.007 0.000 2.561 433 M HA 0.170 4.658 4.480 0.015 0.000 0.238 433 M C 0.956 177.254 176.300 -0.003 0.000 1.131 433 M CA 0.629 55.932 55.300 0.004 0.000 1.046 433 M CB -0.011 32.595 32.600 0.009 0.000 1.532 433 M HN 0.553 nan 8.290 nan 0.000 0.497 434 G N 1.818 110.610 108.800 -0.013 0.000 2.273 434 G HA2 -0.202 3.767 3.960 0.015 0.000 0.280 434 G HA3 -0.202 3.767 3.960 0.015 0.000 0.280 434 G C -0.090 174.801 174.900 -0.015 0.000 1.047 434 G CA -0.272 44.818 45.100 -0.016 0.000 0.869 434 G HN 0.336 nan 8.290 nan 0.000 0.502 435 V N 1.084 120.988 119.914 -0.017 0.000 2.555 435 V HA 0.398 4.527 4.120 0.015 0.000 0.286 435 V C 1.070 177.155 176.094 -0.016 0.000 1.044 435 V CA 0.688 62.977 62.300 -0.018 0.000 1.026 435 V CB 1.053 32.861 31.823 -0.025 0.000 0.981 435 V HN 0.728 nan 8.190 nan 0.000 0.480 436 K N 3.309 123.702 120.400 -0.011 0.000 2.502 436 K HA 0.788 5.117 4.320 0.015 0.000 0.256 436 K C -0.515 176.086 176.600 0.002 0.000 1.053 436 K CA -0.686 55.598 56.287 -0.005 0.000 1.002 436 K CB 0.967 33.464 32.500 -0.005 0.000 1.384 436 K HN 0.531 nan 8.250 nan 0.000 0.537 437 D N 0.000 120.408 120.400 0.014 0.000 6.856 437 D HA 0.000 4.649 4.640 0.015 0.000 0.175 437 D CA 0.000 54.012 54.000 0.020 0.000 0.868 437 D CB 0.000 40.801 40.800 0.003 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683