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 2dr8_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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 K N 1.187 121.558 120.400 -0.048 0.000 2.234 2 K HA 0.157 4.454 4.320 -0.038 0.000 0.251 2 K C 1.046 177.607 176.600 -0.066 0.000 1.011 2 K CA 0.308 56.554 56.287 -0.068 0.000 0.889 2 K CB 0.905 33.370 32.500 -0.057 0.000 1.011 2 K HN 0.109 nan 8.250 nan 0.000 0.505 3 V N 2.251 122.109 119.914 -0.092 0.000 2.241 3 V HA -0.380 3.717 4.120 -0.038 0.000 0.256 3 V C 2.066 178.172 176.094 0.020 0.000 1.060 3 V CA 2.585 64.858 62.300 -0.044 0.000 1.065 3 V CB -0.755 31.056 31.823 -0.020 0.000 0.685 3 V HN 0.904 nan 8.190 nan 0.000 0.467 4 E N -0.767 119.439 120.200 0.009 0.000 2.233 4 E HA -0.247 4.080 4.350 -0.038 0.000 0.199 4 E C 2.213 178.804 176.600 -0.015 0.000 1.004 4 E CA 1.320 57.723 56.400 0.005 0.000 0.819 4 E CB -0.129 29.568 29.700 -0.004 0.000 0.738 4 E HN 0.653 nan 8.360 nan 0.000 0.478 5 E N 0.214 120.402 120.200 -0.021 0.000 2.076 5 E HA -0.110 4.217 4.350 -0.038 0.000 0.190 5 E C 2.160 178.738 176.600 -0.037 0.000 0.979 5 E CA 0.492 56.874 56.400 -0.029 0.000 0.807 5 E CB -0.040 29.644 29.700 -0.027 0.000 0.761 5 E HN 0.270 nan 8.360 nan 0.000 0.454 6 I N 1.407 121.963 120.570 -0.022 0.000 2.226 6 I HA -0.224 3.923 4.170 -0.038 0.000 0.245 6 I C 2.518 178.570 176.117 -0.109 0.000 1.100 6 I CA 0.995 62.282 61.300 -0.021 0.000 1.374 6 I CB -1.098 36.941 38.000 0.065 0.000 1.057 6 I HN 0.087 nan 8.210 nan 0.000 0.413 7 L N 0.167 121.342 121.223 -0.080 0.000 2.261 7 L HA -0.183 4.134 4.340 -0.038 0.000 0.216 7 L C 2.532 179.281 176.870 -0.202 0.000 1.114 7 L CA 0.957 55.687 54.840 -0.184 0.000 0.777 7 L CB -0.508 41.520 42.059 -0.051 0.000 0.910 7 L HN 0.262 nan 8.230 nan 0.000 0.440 8 E N 0.651 120.772 120.200 -0.131 0.000 2.033 8 E HA -0.139 4.188 4.350 -0.038 0.000 0.189 8 E C 2.145 178.665 176.600 -0.133 0.000 0.979 8 E CA 0.976 57.308 56.400 -0.113 0.000 0.802 8 E CB -0.041 29.616 29.700 -0.072 0.000 0.763 8 E HN 0.484 nan 8.360 nan 0.000 0.449 9 K N 1.090 121.413 120.400 -0.128 0.000 2.057 9 K HA -0.070 4.227 4.320 -0.038 0.000 0.207 9 K C 2.216 178.704 176.600 -0.186 0.000 1.049 9 K CA 1.242 57.457 56.287 -0.120 0.000 0.931 9 K CB -0.218 32.230 32.500 -0.085 0.000 0.714 9 K HN 0.034 nan 8.250 nan 0.000 0.440 10 A N 1.700 124.327 122.820 -0.322 0.000 1.940 10 A HA -0.166 4.132 4.320 -0.038 0.000 0.219 10 A C 2.133 179.493 177.584 -0.373 0.000 1.176 10 A CA 1.355 53.069 52.037 -0.538 0.000 0.631 10 A CB -0.770 17.521 19.000 -1.183 0.000 0.814 10 A HN 0.194 nan 8.150 nan 0.000 0.446 11 L N -0.740 120.311 121.223 -0.286 0.000 2.127 11 L HA -0.240 4.077 4.340 -0.038 0.000 0.211 11 L C 2.510 179.294 176.870 -0.143 0.000 1.089 11 L CA 1.646 56.366 54.840 -0.200 0.000 0.757 11 L CB -0.590 41.376 42.059 -0.155 0.000 0.899 11 L HN 0.513 nan 8.230 nan 0.000 0.434 12 E N 0.023 120.147 120.200 -0.125 0.000 2.150 12 E HA -0.178 4.149 4.350 -0.038 0.000 0.193 12 E C 2.251 178.812 176.600 -0.064 0.000 0.985 12 E CA 0.906 57.258 56.400 -0.081 0.000 0.814 12 E CB -0.036 29.625 29.700 -0.065 0.000 0.752 12 E HN 0.511 nan 8.360 nan 0.000 0.466 13 L N 0.371 121.547 121.223 -0.078 0.000 2.313 13 L HA -0.055 4.262 4.340 -0.038 0.000 0.214 13 L C 2.247 179.100 176.870 -0.029 0.000 1.119 13 L CA 0.434 55.251 54.840 -0.038 0.000 0.809 13 L CB -0.019 42.027 42.059 -0.021 0.000 0.933 13 L HN 0.129 nan 8.230 nan 0.000 0.449 14 V N -4.233 115.641 119.914 -0.066 0.000 3.621 14 V HA 0.258 4.355 4.120 -0.038 0.000 0.263 14 V C 0.984 177.020 176.094 -0.096 0.000 1.272 14 V CA -0.231 62.031 62.300 -0.063 0.000 1.080 14 V CB 0.020 31.798 31.823 -0.075 0.000 0.816 14 V HN 0.062 nan 8.190 nan 0.000 0.451 15 I N 2.711 123.218 120.570 -0.106 0.000 2.342 15 I HA 0.406 4.554 4.170 -0.038 0.000 0.291 15 I C -2.432 173.628 176.117 -0.095 0.000 1.010 15 I CA -2.004 59.214 61.300 -0.137 0.000 1.308 15 I CB 1.427 39.351 38.000 -0.127 0.000 1.400 15 I HN 0.051 nan 8.210 nan 0.000 0.488 16 P HA 0.037 nan 4.420 nan 0.000 0.271 16 P C -1.163 176.153 177.300 0.027 0.000 1.220 16 P CA -0.295 62.814 63.100 0.016 0.000 0.768 16 P CB 0.289 32.043 31.700 0.090 0.000 0.848 17 D N 1.556 121.992 120.400 0.060 0.000 2.362 17 D HA -0.015 4.602 4.640 -0.038 0.000 0.242 17 D C 0.947 177.292 176.300 0.074 0.000 1.132 17 D CA -0.270 53.758 54.000 0.047 0.000 0.907 17 D CB 0.351 41.177 40.800 0.045 0.000 1.195 17 D HN 0.373 nan 8.370 nan 0.000 0.429 18 E N 0.250 120.482 120.200 0.054 0.000 2.164 18 E HA -0.306 4.021 4.350 -0.038 0.000 0.206 18 E C 1.742 178.394 176.600 0.086 0.000 1.032 18 E CA 1.874 58.313 56.400 0.065 0.000 0.832 18 E CB -0.025 29.701 29.700 0.043 0.000 0.742 18 E HN 0.690 nan 8.360 nan 0.000 0.460 19 E N 0.965 121.211 120.200 0.077 0.000 2.077 19 E HA -0.252 4.075 4.350 -0.038 0.000 0.193 19 E C 1.919 178.582 176.600 0.106 0.000 0.989 19 E CA 1.177 57.624 56.400 0.078 0.000 0.800 19 E CB -0.393 29.344 29.700 0.062 0.000 0.746 19 E HN 0.379 nan 8.360 nan 0.000 0.452 20 E N 1.013 121.296 120.200 0.138 0.000 2.150 20 E HA -0.109 4.218 4.350 -0.038 0.000 0.193 20 E C 2.227 178.982 176.600 0.258 0.000 0.985 20 E CA 0.847 57.358 56.400 0.185 0.000 0.814 20 E CB 0.218 30.061 29.700 0.239 0.000 0.752 20 E HN 0.110 nan 8.360 nan 0.000 0.466 21 V N 0.980 121.070 119.914 0.293 0.000 2.343 21 V HA -0.253 3.844 4.120 -0.038 0.000 0.247 21 V C 2.514 178.757 176.094 0.249 0.000 1.051 21 V CA 1.952 64.474 62.300 0.370 0.000 1.036 21 V CB -0.578 31.403 31.823 0.263 0.000 0.654 21 V HN 0.260 nan 8.190 nan 0.000 0.451 22 R N 0.199 120.795 120.500 0.161 0.000 2.097 22 R HA -0.218 4.099 4.340 -0.038 0.000 0.236 22 R C 2.509 178.863 176.300 0.090 0.000 1.135 22 R CA 2.081 58.248 56.100 0.111 0.000 0.934 22 R CB -0.288 30.060 30.300 0.079 0.000 0.846 22 R HN 0.437 nan 8.270 nan 0.000 0.431 23 K N -1.014 119.429 120.400 0.072 0.000 2.089 23 K HA -0.170 4.127 4.320 -0.038 0.000 0.210 23 K C 2.022 178.613 176.600 -0.015 0.000 1.048 23 K CA 1.613 57.915 56.287 0.026 0.000 0.926 23 K CB -0.389 32.122 32.500 0.018 0.000 0.714 23 K HN 0.412 nan 8.250 nan 0.000 0.448 24 G N 1.099 109.896 108.800 -0.005 0.000 2.418 24 G HA2 -0.229 3.708 3.960 -0.038 0.000 0.217 24 G HA3 -0.229 3.708 3.960 -0.038 0.000 0.217 24 G C 1.502 176.385 174.900 -0.029 0.000 1.158 24 G CA 0.330 45.347 45.100 -0.139 0.000 0.771 24 G HN 0.116 nan 8.290 nan 0.000 0.545 25 R N 0.729 121.325 120.500 0.161 0.000 2.066 25 R HA -0.017 4.300 4.340 -0.038 0.000 0.232 25 R C 2.464 178.807 176.300 0.073 0.000 1.131 25 R CA 1.279 57.486 56.100 0.179 0.000 0.955 25 R CB -0.787 29.610 30.300 0.162 0.000 0.851 25 R HN 0.544 nan 8.270 nan 0.000 0.432 26 E N 0.579 120.804 120.200 0.042 0.000 2.118 26 E HA -0.147 4.180 4.350 -0.038 0.000 0.195 26 E C 1.958 178.555 176.600 -0.005 0.000 0.992 26 E CA 1.266 57.677 56.400 0.019 0.000 0.804 26 E CB -0.117 29.591 29.700 0.015 0.000 0.741 26 E HN 0.317 nan 8.360 nan 0.000 0.458 27 A N 1.489 124.286 122.820 -0.037 0.000 1.930 27 A HA -0.221 4.076 4.320 -0.038 0.000 0.217 27 A C 2.085 179.646 177.584 -0.039 0.000 1.175 27 A CA 1.346 53.343 52.037 -0.066 0.000 0.627 27 A CB -0.360 18.560 19.000 -0.133 0.000 0.815 27 A HN 0.229 nan 8.150 nan 0.000 0.443 28 E N -0.362 119.817 120.200 -0.035 0.000 2.051 28 E HA -0.274 4.054 4.350 -0.038 0.000 0.192 28 E C 2.003 178.629 176.600 0.043 0.000 0.991 28 E CA 1.559 57.991 56.400 0.054 0.000 0.799 28 E CB -0.103 29.653 29.700 0.093 0.000 0.748 28 E HN 0.554 nan 8.360 nan 0.000 0.449 29 E N 1.108 121.320 120.200 0.021 0.000 2.023 29 E HA -0.249 4.078 4.350 -0.038 0.000 0.196 29 E C 1.863 178.476 176.600 0.022 0.000 1.003 29 E CA 1.913 58.323 56.400 0.017 0.000 0.809 29 E CB -0.351 29.360 29.700 0.018 0.000 0.755 29 E HN 0.195 nan 8.360 nan 0.000 0.449 30 E N -0.144 120.064 120.200 0.013 0.000 2.058 30 E HA -0.179 4.148 4.350 -0.038 0.000 0.194 30 E C 2.005 178.606 176.600 0.002 0.000 0.997 30 E CA 1.294 57.696 56.400 0.004 0.000 0.801 30 E CB -0.708 28.987 29.700 -0.008 0.000 0.746 30 E HN 0.322 nan 8.360 nan 0.000 0.450 31 L N 0.892 122.122 121.223 0.013 0.000 2.079 31 L HA -0.138 4.179 4.340 -0.038 0.000 0.210 31 L C 2.172 179.043 176.870 0.001 0.000 1.081 31 L CA 1.870 56.712 54.840 0.003 0.000 0.752 31 L CB -0.462 41.626 42.059 0.048 0.000 0.896 31 L HN 0.097 nan 8.230 nan 0.000 0.433 32 R N -0.972 119.574 120.500 0.076 0.000 2.066 32 R HA -0.112 4.205 4.340 -0.038 0.000 0.232 32 R C 2.329 178.661 176.300 0.053 0.000 1.131 32 R CA 1.430 57.581 56.100 0.086 0.000 0.955 32 R CB -0.419 29.960 30.300 0.131 0.000 0.851 32 R HN 0.357 nan 8.270 nan 0.000 0.432 33 R N 0.660 121.183 120.500 0.038 0.000 2.094 33 R HA -0.142 4.175 4.340 -0.038 0.000 0.239 33 R C 2.437 178.743 176.300 0.010 0.000 1.137 33 R CA 1.775 57.892 56.100 0.029 0.000 0.943 33 R CB -0.278 30.033 30.300 0.017 0.000 0.850 33 R HN 0.223 nan 8.270 nan 0.000 0.433 34 R N 0.423 120.912 120.500 -0.017 0.000 2.091 34 R HA -0.126 4.191 4.340 -0.038 0.000 0.238 34 R C 2.373 178.643 176.300 -0.049 0.000 1.136 34 R CA 1.323 57.402 56.100 -0.035 0.000 0.959 34 R CB -0.464 29.804 30.300 -0.054 0.000 0.856 34 R HN 0.239 nan 8.270 nan 0.000 0.437 35 L N 0.701 121.865 121.223 -0.098 0.000 2.141 35 L HA -0.109 4.208 4.340 -0.038 0.000 0.209 35 L C 0.228 177.124 176.870 0.044 0.000 1.094 35 L CA 0.768 55.527 54.840 -0.134 0.000 0.763 35 L CB -0.170 41.566 42.059 -0.539 0.000 0.908 35 L HN 0.068 nan 8.230 nan 0.000 0.437 36 D N 0.111 120.562 120.400 0.084 0.000 2.631 36 D HA 0.133 4.751 4.640 -0.038 0.000 0.227 36 D C 0.764 177.099 176.300 0.057 0.000 1.146 36 D CA 0.375 54.444 54.000 0.115 0.000 1.009 36 D CB 1.111 41.985 40.800 0.123 0.000 1.057 36 D HN 0.211 nan 8.370 nan 0.000 0.509 37 E N -0.090 120.136 120.200 0.044 0.000 1.845 37 E HA 0.004 4.331 4.350 -0.038 0.000 0.211 37 E C 0.582 177.195 176.600 0.022 0.000 1.033 37 E CA 0.118 56.533 56.400 0.025 0.000 1.310 37 E CB -0.452 29.256 29.700 0.013 0.000 4.050 37 E HN 0.186 nan 8.360 nan 0.000 0.920 38 L N 0.450 121.686 121.223 0.023 0.000 2.585 38 L HA 0.556 4.873 4.340 -0.038 0.000 0.226 38 L C 1.427 178.316 176.870 0.032 0.000 1.113 38 L CA 0.210 55.062 54.840 0.019 0.000 0.876 38 L CB -0.043 42.019 42.059 0.005 0.000 1.072 38 L HN 0.367 nan 8.230 nan 0.000 0.468 39 G N 0.564 109.393 108.800 0.048 0.000 2.509 39 G HA2 -0.268 3.669 3.960 -0.038 0.000 0.259 39 G HA3 -0.268 3.669 3.960 -0.038 0.000 0.259 39 G C 0.032 174.971 174.900 0.066 0.000 1.169 39 G CA -0.423 44.707 45.100 0.050 0.000 0.953 39 G HN 0.254 nan 8.290 nan 0.000 0.563 40 V N -0.513 119.418 119.914 0.029 0.000 3.424 40 V HA -0.118 3.979 4.120 -0.038 0.000 0.491 40 V C 0.336 176.458 176.094 0.046 0.000 0.682 40 V CA 1.255 63.554 62.300 -0.001 0.000 2.038 40 V CB -0.444 31.382 31.823 0.005 0.000 2.479 40 V HN 1.096 nan 8.190 nan 0.000 0.504 41 E N 3.937 124.089 120.200 -0.080 0.000 2.301 41 E HA 0.652 4.980 4.350 -0.038 0.000 0.275 41 E C -0.698 175.901 176.600 -0.002 0.000 1.030 41 E CA -0.276 56.060 56.400 -0.107 0.000 0.852 41 E CB 1.865 31.463 29.700 -0.171 0.000 1.060 41 E HN 0.719 nan 8.360 nan 0.000 0.401 42 Y N -1.685 118.577 120.300 -0.064 0.000 2.609 42 Y HA 0.636 5.163 4.550 -0.038 0.000 0.336 42 Y C -1.479 174.452 175.900 0.051 0.000 1.129 42 Y CA -1.263 56.822 58.100 -0.026 0.000 1.040 42 Y CB 1.211 39.662 38.460 -0.015 0.000 1.310 42 Y HN 0.219 nan 8.280 nan 0.000 0.460 43 V N 3.175 123.249 119.914 0.267 0.000 2.612 43 V HA 0.531 4.628 4.120 -0.038 0.000 0.301 43 V C -1.768 174.466 176.094 0.232 0.000 1.059 43 V CA -0.876 61.549 62.300 0.208 0.000 0.886 43 V CB 1.152 32.994 31.823 0.031 0.000 1.007 43 V HN 0.676 nan 8.190 nan 0.000 0.426 44 F N 6.730 126.701 119.950 0.034 0.000 2.467 44 F HA 0.557 5.061 4.527 -0.038 0.000 0.362 44 F C 0.712 176.333 175.800 -0.298 0.000 1.090 44 F CA 0.481 58.473 58.000 -0.012 0.000 1.202 44 F CB 1.344 40.392 39.000 0.079 0.000 1.113 44 F HN 0.556 nan 8.300 nan 0.000 0.541 45 V N 0.630 120.456 119.914 -0.146 0.000 3.271 45 V HA 1.039 5.136 4.120 -0.038 0.000 0.305 45 V C 0.485 176.551 176.094 -0.047 0.000 1.303 45 V CA -0.481 61.615 62.300 -0.341 0.000 1.038 45 V CB 0.779 32.321 31.823 -0.469 0.000 1.197 45 V HN 1.227 nan 8.190 nan 0.000 0.478 46 G N 0.609 109.416 108.800 0.013 0.000 2.749 46 G HA2 -0.178 3.759 3.960 -0.038 0.000 0.242 46 G HA3 -0.178 3.759 3.960 -0.038 0.000 0.242 46 G C 0.874 175.920 174.900 0.244 0.000 1.364 46 G CA 1.023 46.203 45.100 0.132 0.000 0.888 46 G HN 2.439 nan 8.290 nan 0.000 0.566 47 S N -1.595 114.277 115.700 0.287 0.000 2.442 47 S HA -0.159 4.288 4.470 -0.038 0.000 0.236 47 S C 1.916 176.806 174.600 0.484 0.000 1.007 47 S CA 2.192 60.611 58.200 0.366 0.000 0.965 47 S CB -0.259 63.183 63.200 0.404 0.000 0.773 47 S HN 1.274 nan 8.310 nan 0.000 0.504 48 Y N 2.396 122.894 120.300 0.330 0.000 2.243 48 Y HA 0.282 4.809 4.550 -0.038 0.000 0.293 48 Y C 2.578 178.695 175.900 0.362 0.000 1.124 48 Y CA 0.611 58.909 58.100 0.330 0.000 1.159 48 Y CB -0.921 37.567 38.460 0.046 0.000 1.008 48 Y HN 0.296 nan 8.280 nan 0.000 0.527 49 A N 0.515 123.474 122.820 0.231 0.000 2.019 49 A HA -0.123 4.174 4.320 -0.038 0.000 0.219 49 A C 2.076 179.783 177.584 0.205 0.000 1.164 49 A CA 1.529 53.669 52.037 0.172 0.000 0.644 49 A CB -0.443 18.651 19.000 0.158 0.000 0.805 49 A HN 0.532 nan 8.150 nan 0.000 0.449 50 R N -0.650 119.993 120.500 0.239 0.000 2.362 50 R HA 0.114 4.431 4.340 -0.038 0.000 0.227 50 R C -0.384 175.976 176.300 0.099 0.000 0.905 50 R CA 0.117 56.326 56.100 0.180 0.000 1.067 50 R CB 0.045 30.468 30.300 0.205 0.000 1.078 50 R HN 0.495 nan 8.270 nan 0.000 0.516 51 N N 1.471 120.235 118.700 0.106 0.000 2.725 51 N HA -0.139 4.578 4.740 -0.038 0.000 0.251 51 N C -0.020 175.428 175.510 -0.103 0.000 1.031 51 N CA 1.600 54.646 53.050 -0.007 0.000 0.720 51 N CB -1.029 37.406 38.487 -0.087 0.000 0.930 51 N HN 0.446 nan 8.380 nan 0.000 0.543 52 T N -4.506 110.076 114.554 0.047 0.000 3.231 52 T HA 0.233 4.560 4.350 -0.038 0.000 0.292 52 T C 0.301 175.054 174.700 0.087 0.000 1.001 52 T CA -0.739 61.370 62.100 0.016 0.000 0.920 52 T CB -0.352 68.581 68.868 0.107 0.000 1.140 52 T HN 0.393 nan 8.240 nan 0.000 0.525 53 W N 1.621 122.985 121.300 0.107 0.000 2.202 53 W HA 0.692 5.330 4.660 -0.036 0.000 0.332 53 W C -0.464 176.109 176.519 0.089 0.000 1.263 53 W CA -1.930 55.493 57.345 0.130 0.000 1.223 53 W CB 0.283 29.851 29.460 0.180 0.000 1.128 53 W HN -0.014 nan 8.180 nan 0.000 0.573 54 L N 4.503 125.886 121.223 0.267 0.000 2.397 54 L HA 0.187 4.504 4.340 -0.038 0.000 0.271 54 L C 0.820 177.831 176.870 0.235 0.000 1.148 54 L CA -0.764 54.148 54.840 0.120 0.000 0.825 54 L CB 0.346 42.440 42.059 0.059 0.000 1.117 54 L HN 0.647 nan 8.230 nan 0.000 0.456 55 K N 3.776 124.233 120.400 0.094 0.000 2.491 55 K HA 0.159 4.456 4.320 -0.038 0.000 0.279 55 K C 0.875 177.585 176.600 0.183 0.000 1.026 55 K CA 1.005 57.377 56.287 0.142 0.000 1.070 55 K CB -0.187 32.344 32.500 0.052 0.000 0.887 55 K HN 0.955 nan 8.250 nan 0.000 0.481 56 G N 2.754 111.694 108.800 0.233 0.000 2.143 56 G HA2 -0.232 3.705 3.960 -0.038 0.000 0.248 56 G HA3 -0.232 3.705 3.960 -0.038 0.000 0.248 56 G C 0.067 175.068 174.900 0.168 0.000 0.991 56 G CA 0.425 45.627 45.100 0.169 0.000 0.689 56 G HN 0.570 nan 8.290 nan 0.000 0.522 57 S N -0.674 115.169 115.700 0.239 0.000 2.977 57 S HA 0.314 4.762 4.470 -0.038 0.000 0.250 57 S C 0.111 174.802 174.600 0.152 0.000 1.005 57 S CA -0.345 57.975 58.200 0.200 0.000 1.081 57 S CB 0.691 64.028 63.200 0.228 0.000 1.018 57 S HN 0.826 nan 8.310 nan 0.000 0.539 58 L N 3.627 124.857 121.223 0.012 0.000 2.597 58 L HA 0.356 4.673 4.340 -0.038 0.000 0.271 58 L C 0.109 176.860 176.870 -0.200 0.000 1.157 58 L CA 1.027 55.665 54.840 -0.338 0.000 0.928 58 L CB -0.159 41.645 42.059 -0.426 0.000 1.216 58 L HN 0.331 nan 8.230 nan 0.000 0.481 59 E N 5.602 125.700 120.200 -0.170 0.000 2.317 59 E HA 0.336 4.663 4.350 -0.038 0.000 0.270 59 E C -1.228 175.325 176.600 -0.079 0.000 0.899 59 E CA -0.588 55.769 56.400 -0.071 0.000 0.814 59 E CB 0.921 30.660 29.700 0.065 0.000 1.296 59 E HN 0.687 nan 8.360 nan 0.000 0.404 60 I N 3.644 124.107 120.570 -0.178 0.000 2.441 60 I HA 0.161 4.308 4.170 -0.038 0.000 0.287 60 I C -0.200 175.873 176.117 -0.073 0.000 1.049 60 I CA -0.116 61.093 61.300 -0.152 0.000 1.381 60 I CB 0.760 38.569 38.000 -0.320 0.000 1.409 60 I HN 0.411 nan 8.210 nan 0.000 0.523 61 D N 6.879 127.280 120.400 0.002 0.000 2.414 61 D HA 0.310 4.927 4.640 -0.038 0.000 0.232 61 D C -0.686 175.560 176.300 -0.090 0.000 1.070 61 D CA -0.181 53.830 54.000 0.019 0.000 0.839 61 D CB 2.374 43.246 40.800 0.119 0.000 1.079 61 D HN 0.080 nan 8.370 nan 0.000 0.521 62 V N 3.162 122.974 119.914 -0.170 0.000 2.398 62 V HA 0.345 4.442 4.120 -0.038 0.000 0.286 62 V C -0.394 175.738 176.094 0.063 0.000 1.026 62 V CA -0.720 61.402 62.300 -0.297 0.000 0.868 62 V CB 1.024 32.516 31.823 -0.552 0.000 0.982 62 V HN 0.315 nan 8.190 nan 0.000 0.443 63 F N 4.728 124.597 119.950 -0.136 0.000 2.411 63 F HA 0.563 5.067 4.527 -0.038 0.000 0.352 63 F C 0.152 175.932 175.800 -0.033 0.000 1.123 63 F CA -0.970 56.996 58.000 -0.057 0.000 1.044 63 F CB 1.568 40.540 39.000 -0.047 0.000 1.135 63 F HN 0.261 nan 8.300 nan 0.000 0.461 64 L N 5.654 126.882 121.223 0.008 0.000 2.278 64 L HA 0.300 4.617 4.340 -0.038 0.000 0.287 64 L C -0.415 176.365 176.870 -0.150 0.000 1.072 64 L CA -0.386 54.397 54.840 -0.094 0.000 0.819 64 L CB 0.455 42.435 42.059 -0.131 0.000 1.176 64 L HN 0.416 nan 8.230 nan 0.000 0.435 65 L N 4.431 125.529 121.223 -0.209 0.000 2.278 65 L HA 0.367 4.685 4.340 -0.038 0.000 0.287 65 L C -0.445 176.185 176.870 -0.401 0.000 1.072 65 L CA 0.044 54.780 54.840 -0.173 0.000 0.819 65 L CB 0.261 42.258 42.059 -0.103 0.000 1.176 65 L HN 0.376 nan 8.230 nan 0.000 0.435 66 F N 3.724 123.577 119.950 -0.162 0.000 2.507 66 F HA 0.506 5.010 4.527 -0.038 0.000 0.327 66 F C -1.979 173.641 175.800 -0.300 0.000 1.068 66 F CA -2.610 55.185 58.000 -0.341 0.000 0.965 66 F CB 1.290 40.036 39.000 -0.424 0.000 1.192 66 F HN 0.268 nan 8.300 nan 0.000 0.476 67 P HA 0.085 nan 4.420 nan 0.000 0.267 67 P C 0.294 177.674 177.300 0.133 0.000 1.205 67 P CA 0.223 63.212 63.100 -0.183 0.000 0.765 67 P CB 0.553 32.042 31.700 -0.351 0.000 0.828 68 E N 2.084 122.407 120.200 0.204 0.000 2.136 68 E HA -0.299 4.028 4.350 -0.038 0.000 0.202 68 E C 1.214 177.906 176.600 0.152 0.000 1.019 68 E CA 1.722 58.228 56.400 0.176 0.000 0.819 68 E CB -0.146 29.585 29.700 0.053 0.000 0.739 68 E HN 0.577 nan 8.360 nan 0.000 0.458 69 E N 0.164 120.499 120.200 0.225 0.000 2.160 69 E HA -0.113 4.214 4.350 -0.038 0.000 0.195 69 E C 0.287 177.123 176.600 0.392 0.000 0.991 69 E CA 0.461 57.013 56.400 0.252 0.000 0.810 69 E CB -0.218 29.630 29.700 0.247 0.000 0.742 69 E HN 0.088 nan 8.360 nan 0.000 0.466 70 F N 1.473 121.553 119.950 0.218 0.000 2.646 70 F HA -0.060 4.445 4.527 -0.038 0.000 0.363 70 F C 1.339 177.278 175.800 0.231 0.000 1.143 70 F CA -0.567 57.551 58.000 0.196 0.000 1.356 70 F CB -0.062 39.032 39.000 0.156 0.000 1.055 70 F HN -0.170 nan 8.300 nan 0.000 0.606 71 S N 3.252 119.079 115.700 0.211 0.000 2.617 71 S HA 0.180 4.627 4.470 -0.038 0.000 0.269 71 S C 1.219 175.914 174.600 0.159 0.000 1.292 71 S CA -0.747 57.536 58.200 0.139 0.000 1.010 71 S CB 1.407 64.615 63.200 0.013 0.000 0.944 71 S HN 0.725 nan 8.310 nan 0.000 0.536 72 K N 1.495 121.986 120.400 0.151 0.000 2.074 72 K HA -0.227 4.070 4.320 -0.038 0.000 0.209 72 K C 1.233 177.797 176.600 -0.059 0.000 1.048 72 K CA 2.272 58.615 56.287 0.093 0.000 0.926 72 K CB -0.742 31.805 32.500 0.078 0.000 0.713 72 K HN 0.766 nan 8.250 nan 0.000 0.444 73 E N 1.013 121.176 120.200 -0.063 0.000 2.110 73 E HA -0.124 4.203 4.350 -0.038 0.000 0.193 73 E C 2.084 178.592 176.600 -0.154 0.000 0.988 73 E CA 1.053 57.386 56.400 -0.111 0.000 0.804 73 E CB -0.114 29.534 29.700 -0.086 0.000 0.745 73 E HN 0.339 nan 8.360 nan 0.000 0.458 74 E N 0.245 120.354 120.200 -0.151 0.000 2.077 74 E HA -0.141 4.186 4.350 -0.038 0.000 0.193 74 E C 1.976 178.383 176.600 -0.321 0.000 0.989 74 E CA 0.501 56.779 56.400 -0.203 0.000 0.800 74 E CB -0.136 29.432 29.700 -0.220 0.000 0.746 74 E HN 0.166 nan 8.360 nan 0.000 0.452 75 L N 1.250 122.237 121.223 -0.394 0.000 1.971 75 L HA -0.260 4.057 4.340 -0.038 0.000 0.215 75 L C 2.607 179.195 176.870 -0.470 0.000 1.072 75 L CA 2.323 56.764 54.840 -0.665 0.000 0.758 75 L CB -0.561 41.163 42.059 -0.559 0.000 0.889 75 L HN 0.153 nan 8.230 nan 0.000 0.433 76 R N -0.761 119.540 120.500 -0.333 0.000 2.081 76 R HA -0.163 4.154 4.340 -0.038 0.000 0.235 76 R C 1.973 178.146 176.300 -0.211 0.000 1.131 76 R CA 1.651 57.586 56.100 -0.275 0.000 0.960 76 R CB -0.949 29.172 30.300 -0.299 0.000 0.856 76 R HN 0.423 nan 8.270 nan 0.000 0.436 77 E N 0.438 120.521 120.200 -0.196 0.000 2.038 77 E HA -0.144 4.183 4.350 -0.038 0.000 0.195 77 E C 2.270 178.807 176.600 -0.105 0.000 1.000 77 E CA 1.046 57.361 56.400 -0.142 0.000 0.803 77 E CB -0.049 29.574 29.700 -0.128 0.000 0.750 77 E HN 0.214 nan 8.360 nan 0.000 0.448 78 R N 0.105 120.539 120.500 -0.111 0.000 2.075 78 R HA -0.045 4.272 4.340 -0.038 0.000 0.232 78 R C 2.392 178.746 176.300 0.091 0.000 1.126 78 R CA 1.244 57.357 56.100 0.022 0.000 0.963 78 R CB -1.232 29.143 30.300 0.125 0.000 0.858 78 R HN 0.306 nan 8.270 nan 0.000 0.435 79 G N 1.458 110.283 108.800 0.041 0.000 2.418 79 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.217 79 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.217 79 G C 1.516 176.407 174.900 -0.014 0.000 1.158 79 G CA 0.700 45.850 45.100 0.083 0.000 0.771 79 G HN 0.288 nan 8.290 nan 0.000 0.545 80 L N 0.572 121.753 121.223 -0.070 0.000 1.970 80 L HA -0.050 4.267 4.340 -0.038 0.000 0.212 80 L C 2.639 179.434 176.870 -0.126 0.000 1.071 80 L CA 2.883 57.661 54.840 -0.104 0.000 0.751 80 L CB -0.671 41.318 42.059 -0.116 0.000 0.889 80 L HN 0.405 nan 8.230 nan 0.000 0.432 81 E N -0.184 119.959 120.200 -0.095 0.000 2.058 81 E HA -0.272 4.055 4.350 -0.038 0.000 0.194 81 E C 2.220 178.765 176.600 -0.093 0.000 0.997 81 E CA 2.236 58.578 56.400 -0.096 0.000 0.801 81 E CB -0.319 29.351 29.700 -0.051 0.000 0.746 81 E HN 0.693 nan 8.360 nan 0.000 0.450 82 I N 0.716 121.259 120.570 -0.044 0.000 2.226 82 I HA -0.176 3.971 4.170 -0.038 0.000 0.245 82 I C 2.590 178.653 176.117 -0.091 0.000 1.100 82 I CA 1.133 62.406 61.300 -0.044 0.000 1.374 82 I CB -0.522 37.480 38.000 0.004 0.000 1.057 82 I HN 0.240 nan 8.210 nan 0.000 0.413 83 G N 1.100 109.841 108.800 -0.099 0.000 2.446 83 G HA2 -0.242 3.696 3.960 -0.038 0.000 0.217 83 G HA3 -0.242 3.696 3.960 -0.038 0.000 0.217 83 G C 1.705 176.489 174.900 -0.192 0.000 1.168 83 G CA 0.713 45.741 45.100 -0.120 0.000 0.771 83 G HN 0.326 nan 8.290 nan 0.000 0.551 84 K N 0.741 120.950 120.400 -0.319 0.000 2.032 84 K HA 0.033 4.330 4.320 -0.038 0.000 0.209 84 K C 2.762 179.188 176.600 -0.289 0.000 1.048 84 K CA 1.153 57.113 56.287 -0.545 0.000 0.927 84 K CB -0.261 31.815 32.500 -0.707 0.000 0.712 84 K HN 0.264 nan 8.250 nan 0.000 0.441 85 A N 0.789 123.498 122.820 -0.185 0.000 2.209 85 A HA -0.015 4.282 4.320 -0.038 0.000 0.212 85 A C 2.005 179.538 177.584 -0.084 0.000 1.158 85 A CA 0.816 52.788 52.037 -0.108 0.000 0.742 85 A CB -0.046 18.905 19.000 -0.081 0.000 0.790 85 A HN 0.088 nan 8.150 nan 0.000 0.472 86 V N -0.607 119.248 119.914 -0.099 0.000 3.431 86 V HA 0.203 4.300 4.120 -0.038 0.000 0.253 86 V C 0.540 176.589 176.094 -0.075 0.000 1.184 86 V CA 0.396 62.643 62.300 -0.090 0.000 1.104 86 V CB -0.149 31.605 31.823 -0.116 0.000 0.799 86 V HN 0.422 nan 8.190 nan 0.000 0.462 87 L N -0.103 121.083 121.223 -0.061 0.000 2.334 87 L HA 0.447 4.764 4.340 -0.038 0.000 0.275 87 L C 1.064 177.944 176.870 0.017 0.000 1.036 87 L CA -0.603 54.220 54.840 -0.027 0.000 0.807 87 L CB 1.079 43.135 42.059 -0.005 0.000 1.231 87 L HN 0.024 nan 8.230 nan 0.000 0.438 88 D N 0.704 121.107 120.400 0.005 0.000 2.077 88 D HA -0.090 4.527 4.640 -0.038 0.000 0.193 88 D C 0.696 177.030 176.300 0.057 0.000 0.989 88 D CA 1.524 55.535 54.000 0.019 0.000 0.831 88 D CB 0.133 40.931 40.800 -0.003 0.000 0.979 88 D HN 0.591 nan 8.370 nan 0.000 0.449 89 S N -0.641 115.088 115.700 0.048 0.000 2.521 89 S HA 0.570 5.017 4.470 -0.038 0.000 0.295 89 S C -0.634 174.016 174.600 0.084 0.000 1.098 89 S CA -0.966 57.259 58.200 0.042 0.000 0.999 89 S CB 1.828 65.017 63.200 -0.018 0.000 1.034 89 S HN 0.320 nan 8.310 nan 0.000 0.483 90 Y N -0.389 119.897 120.300 -0.024 0.000 2.773 90 Y HA 0.870 5.397 4.550 -0.038 0.000 0.323 90 Y C -0.600 175.305 175.900 0.007 0.000 1.183 90 Y CA -1.082 57.006 58.100 -0.020 0.000 1.144 90 Y CB 1.264 39.706 38.460 -0.030 0.000 1.340 90 Y HN 0.847 nan 8.280 nan 0.000 0.531 91 E N 1.230 121.522 120.200 0.153 0.000 2.677 91 E HA 0.339 4.666 4.350 -0.038 0.000 0.330 91 E C -2.380 174.285 176.600 0.109 0.000 0.933 91 E CA -0.524 55.900 56.400 0.041 0.000 0.797 91 E CB 1.479 31.198 29.700 0.030 0.000 1.326 91 E HN 0.670 nan 8.360 nan 0.000 0.404 92 I N 3.806 124.436 120.570 0.101 0.000 2.359 92 I HA 0.458 4.606 4.170 -0.038 0.000 0.294 92 I C 0.317 176.434 176.117 -0.000 0.000 0.987 92 I CA -0.116 61.203 61.300 0.031 0.000 1.225 92 I CB 1.379 39.424 38.000 0.075 0.000 1.366 92 I HN 0.572 nan 8.210 nan 0.000 0.466 93 R N 5.814 126.270 120.500 -0.074 0.000 2.747 93 R HA 0.125 4.443 4.340 -0.038 0.000 0.200 93 R C -1.113 175.105 176.300 -0.136 0.000 1.438 93 R CA -0.505 55.556 56.100 -0.065 0.000 1.334 93 R CB 0.257 30.510 30.300 -0.079 0.000 1.523 93 R HN 0.642 nan 8.270 nan 0.000 0.741 94 Y N -1.085 119.107 120.300 -0.180 0.000 2.321 94 Y HA 0.487 5.014 4.550 -0.038 0.000 0.353 94 Y C 0.791 176.706 175.900 0.025 0.000 1.276 94 Y CA 0.534 58.585 58.100 -0.081 0.000 1.545 94 Y CB 0.636 39.069 38.460 -0.045 0.000 1.377 94 Y HN 0.098 nan 8.280 nan 0.000 0.650 95 A N -0.320 122.437 122.820 -0.104 0.000 2.009 95 A HA 0.236 4.533 4.320 -0.038 0.000 0.197 95 A C 1.396 178.962 177.584 -0.031 0.000 1.471 95 A CA 0.866 52.802 52.037 -0.168 0.000 0.973 95 A CB -0.146 18.877 19.000 0.037 0.000 1.020 95 A HN 0.802 nan 8.150 nan 0.000 0.476 96 E N -1.696 118.661 120.200 0.261 0.000 2.714 96 E HA 0.053 4.380 4.350 -0.038 0.000 0.240 96 E C -0.019 176.810 176.600 0.382 0.000 1.102 96 E CA -0.070 56.523 56.400 0.322 0.000 1.758 96 E CB 0.043 29.872 29.700 0.216 0.000 2.849 96 E HN 0.345 nan 8.360 nan 0.000 1.071 97 H N 3.234 122.472 119.070 0.280 0.000 2.641 97 H HA 0.365 4.898 4.556 -0.038 0.000 0.295 97 H C -2.245 173.250 175.328 0.280 0.000 1.070 97 H CA -2.145 54.029 56.048 0.209 0.000 1.257 97 H CB 1.086 30.939 29.762 0.152 0.000 1.393 97 H HN 0.146 nan 8.280 nan 0.000 0.464 98 P HA 0.012 nan 4.420 nan 0.000 0.268 98 P C -1.129 176.261 177.300 0.150 0.000 1.208 98 P CA 0.408 63.492 63.100 -0.027 0.000 0.777 98 P CB 0.911 32.400 31.700 -0.352 0.000 0.875 99 Y N -1.441 118.880 120.300 0.035 0.000 2.765 99 Y HA 0.513 5.041 4.550 -0.038 0.000 0.350 99 Y C -2.195 173.740 175.900 0.058 0.000 1.196 99 Y CA -1.307 56.808 58.100 0.026 0.000 1.119 99 Y CB 0.109 38.603 38.460 0.058 0.000 1.368 99 Y HN 0.163 nan 8.280 nan 0.000 0.463 100 V N 2.662 122.671 119.914 0.157 0.000 2.495 100 V HA 0.460 4.557 4.120 -0.038 0.000 0.298 100 V C -0.884 175.350 176.094 0.234 0.000 1.031 100 V CA -0.500 61.843 62.300 0.071 0.000 0.871 100 V CB 1.317 33.157 31.823 0.029 0.000 0.988 100 V HN 1.001 nan 8.190 nan 0.000 0.432 101 H N 2.042 121.175 119.070 0.104 0.000 2.533 101 H HA 0.879 5.412 4.556 -0.038 0.000 0.343 101 H C 0.104 175.497 175.328 0.109 0.000 1.160 101 H CA 0.606 56.750 56.048 0.160 0.000 1.218 101 H CB 1.991 31.858 29.762 0.176 0.000 1.566 101 H HN 0.910 nan 8.280 nan 0.000 0.522 102 G N 0.981 109.441 108.800 -0.567 0.000 2.494 102 G HA2 0.446 4.383 3.960 -0.038 0.000 0.308 102 G HA3 0.446 4.383 3.960 -0.038 0.000 0.308 102 G C -1.903 172.799 174.900 -0.331 0.000 1.263 102 G CA -0.210 44.725 45.100 -0.274 0.000 0.840 102 G HN 0.648 nan 8.290 nan 0.000 0.479 103 V N -0.204 119.621 119.914 -0.149 0.000 2.686 103 V HA 0.668 4.765 4.120 -0.038 0.000 0.306 103 V C -0.666 175.377 176.094 -0.085 0.000 1.065 103 V CA -0.671 61.559 62.300 -0.117 0.000 0.894 103 V CB 1.651 33.437 31.823 -0.061 0.000 1.004 103 V HN 0.703 nan 8.190 nan 0.000 0.424 104 V N 4.125 123.983 119.914 -0.094 0.000 2.487 104 V HA 0.466 4.564 4.120 -0.038 0.000 0.298 104 V C 0.315 176.370 176.094 -0.065 0.000 1.028 104 V CA -1.127 61.129 62.300 -0.075 0.000 0.860 104 V CB 1.571 33.341 31.823 -0.088 0.000 0.991 104 V HN 0.936 nan 8.190 nan 0.000 0.427 105 K N 3.780 124.154 120.400 -0.043 0.000 3.213 105 K HA -0.276 4.021 4.320 -0.038 0.000 0.266 105 K C 1.176 177.754 176.600 -0.037 0.000 0.911 105 K CA 0.717 56.984 56.287 -0.033 0.000 0.684 105 K CB -1.391 31.091 32.500 -0.031 0.000 1.402 105 K HN 1.582 nan 8.250 nan 0.000 0.465 106 G N -1.384 107.394 108.800 -0.036 0.000 2.179 106 G HA2 -0.316 3.621 3.960 -0.038 0.000 0.260 106 G HA3 -0.316 3.621 3.960 -0.038 0.000 0.260 106 G C 0.076 174.948 174.900 -0.045 0.000 0.977 106 G CA 0.180 45.261 45.100 -0.031 0.000 0.641 106 G HN 0.488 nan 8.290 nan 0.000 0.533 107 V N 1.124 120.992 119.914 -0.078 0.000 2.630 107 V HA 0.654 4.752 4.120 -0.038 0.000 0.305 107 V C 0.048 176.069 176.094 -0.121 0.000 1.046 107 V CA -1.049 61.186 62.300 -0.108 0.000 0.934 107 V CB 1.640 33.359 31.823 -0.174 0.000 1.003 107 V HN 0.277 nan 8.190 nan 0.000 0.451 108 E N 4.176 124.317 120.200 -0.098 0.000 2.373 108 E HA 0.392 4.719 4.350 -0.038 0.000 0.267 108 E C -0.848 175.649 176.600 -0.173 0.000 1.032 108 E CA 0.002 56.338 56.400 -0.107 0.000 0.889 108 E CB 1.597 31.354 29.700 0.095 0.000 0.984 108 E HN 0.447 nan 8.360 nan 0.000 0.425 109 V N 2.116 121.849 119.914 -0.302 0.000 2.925 109 V HA 0.242 4.339 4.120 -0.038 0.000 0.311 109 V C -0.930 175.074 176.094 -0.150 0.000 1.104 109 V CA -0.955 61.217 62.300 -0.212 0.000 0.954 109 V CB 2.486 34.182 31.823 -0.211 0.000 1.022 109 V HN 0.502 nan 8.190 nan 0.000 0.427 110 D N 1.971 122.355 120.400 -0.026 0.000 2.462 110 D HA 0.480 5.097 4.640 -0.038 0.000 0.245 110 D C -0.658 175.649 176.300 0.011 0.000 1.122 110 D CA -0.052 54.004 54.000 0.093 0.000 0.864 110 D CB 1.975 42.829 40.800 0.089 0.000 1.098 110 D HN 0.254 nan 8.370 nan 0.000 0.541 111 V N 3.105 123.043 119.914 0.040 0.000 2.368 111 V HA 0.371 4.469 4.120 -0.038 0.000 0.266 111 V C 0.173 176.265 176.094 -0.004 0.000 1.045 111 V CA -0.557 61.721 62.300 -0.036 0.000 0.899 111 V CB 1.271 33.063 31.823 -0.051 0.000 1.006 111 V HN 0.228 nan 8.190 nan 0.000 0.470 112 V N 7.679 127.482 119.914 -0.185 0.000 2.540 112 V HA 0.473 4.570 4.120 -0.038 0.000 0.302 112 V C -2.470 173.424 176.094 -0.334 0.000 1.035 112 V CA -2.026 60.080 62.300 -0.325 0.000 0.873 112 V CB 2.157 33.451 31.823 -0.881 0.000 0.992 112 V HN 0.669 nan 8.190 nan 0.000 0.428 113 P HA 0.651 nan 4.420 nan 0.000 0.279 113 P C -0.981 176.358 177.300 0.066 0.000 1.252 113 P CA -0.359 62.785 63.100 0.073 0.000 0.811 113 P CB 0.961 32.687 31.700 0.043 0.000 1.035 114 C N -0.327 119.043 119.300 0.117 0.000 3.289 114 C HA 0.487 4.924 4.460 -0.038 0.000 0.354 114 C C -1.428 173.615 174.990 0.089 0.000 1.201 114 C CA -0.995 58.094 59.018 0.118 0.000 1.199 114 C CB -0.361 27.498 27.740 0.198 0.000 1.511 114 C HN 0.475 nan 8.230 nan 0.000 0.506 115 Y N 1.475 121.906 120.300 0.218 0.000 2.304 115 Y HA 0.473 5.000 4.550 -0.038 0.000 0.327 115 Y C 0.923 176.913 175.900 0.149 0.000 1.209 115 Y CA 0.222 58.427 58.100 0.176 0.000 1.299 115 Y CB 0.825 39.369 38.460 0.139 0.000 1.249 115 Y HN 0.775 nan 8.280 nan 0.000 0.519 116 K N 4.173 124.727 120.400 0.257 0.000 2.267 116 K HA 0.470 4.767 4.320 -0.038 0.000 0.282 116 K C -1.782 174.930 176.600 0.188 0.000 1.078 116 K CA -0.269 56.114 56.287 0.159 0.000 0.903 116 K CB -0.004 32.526 32.500 0.049 0.000 1.111 116 K HN 0.572 nan 8.250 nan 0.000 0.475 117 L N 2.915 124.294 121.223 0.260 0.000 2.235 117 L HA 0.598 4.915 4.340 -0.038 0.000 0.260 117 L C -1.055 176.042 176.870 0.377 0.000 1.025 117 L CA -1.006 53.991 54.840 0.262 0.000 0.836 117 L CB 1.123 43.315 42.059 0.220 0.000 1.395 117 L HN 0.459 nan 8.230 nan 0.000 0.443 118 K N -0.352 120.218 120.400 0.283 0.000 2.316 118 K HA 0.717 5.014 4.320 -0.038 0.000 0.251 118 K C -1.284 175.409 176.600 0.156 0.000 0.934 118 K CA -0.857 55.607 56.287 0.295 0.000 0.802 118 K CB 1.330 33.922 32.500 0.153 0.000 1.171 118 K HN 0.386 nan 8.250 nan 0.000 0.426 119 E N 0.861 121.122 120.200 0.100 0.000 7.423 119 E HA -0.111 4.216 4.350 -0.038 0.000 0.390 119 E C -2.392 173.906 176.600 -0.503 0.000 0.628 119 E CA 0.022 56.322 56.400 -0.167 0.000 1.042 119 E CB -0.599 29.063 29.700 -0.063 0.000 0.940 119 E HN 0.462 nan 8.360 nan 0.000 0.271 120 P HA 0.075 nan 4.420 nan 0.000 0.226 120 P C -0.442 176.650 177.300 -0.347 0.000 1.783 120 P CA 0.391 63.006 63.100 -0.808 0.000 0.980 120 P CB 0.293 31.487 31.700 -0.844 0.000 1.967 121 K N 1.293 121.553 120.400 -0.234 0.000 2.385 121 K HA 0.330 4.627 4.320 -0.038 0.000 0.248 121 K C 0.450 176.999 176.600 -0.085 0.000 0.955 121 K CA -0.844 55.367 56.287 -0.127 0.000 0.816 121 K CB 0.982 33.425 32.500 -0.095 0.000 1.250 121 K HN -0.013 nan 8.250 nan 0.000 0.434 122 N N 0.849 119.514 118.700 -0.059 0.000 2.716 122 N HA -0.235 4.482 4.740 -0.038 0.000 0.250 122 N C -0.172 175.313 175.510 -0.041 0.000 1.033 122 N CA 0.470 53.495 53.050 -0.042 0.000 0.727 122 N CB -1.226 37.238 38.487 -0.039 0.000 0.950 122 N HN 0.631 nan 8.380 nan 0.000 0.541 123 I N 0.713 121.260 120.570 -0.037 0.000 2.996 123 I HA -0.234 3.913 4.170 -0.038 0.000 0.310 123 I C 1.756 177.873 176.117 0.000 0.000 1.225 123 I CA 1.067 62.361 61.300 -0.010 0.000 1.442 123 I CB 0.475 38.475 38.000 -0.000 0.000 1.334 123 I HN 0.244 nan 8.210 nan 0.000 0.550 124 K N 4.680 125.074 120.400 -0.010 0.000 2.021 124 K HA -0.054 4.243 4.320 -0.038 0.000 0.205 124 K C 0.861 177.519 176.600 0.097 0.000 1.047 124 K CA 0.875 57.112 56.287 -0.084 0.000 0.943 124 K CB 0.204 32.416 32.500 -0.481 0.000 0.725 124 K HN 0.742 nan 8.250 nan 0.000 0.439 125 S N -1.291 114.589 115.700 0.299 0.000 2.638 125 S HA 0.474 4.921 4.470 -0.038 0.000 0.298 125 S C 0.836 175.556 174.600 0.201 0.000 1.111 125 S CA -0.368 58.055 58.200 0.372 0.000 1.027 125 S CB 1.783 65.321 63.200 0.564 0.000 1.064 125 S HN 0.249 nan 8.310 nan 0.000 0.525 126 A N 1.249 124.167 122.820 0.163 0.000 2.131 126 A HA 0.021 4.318 4.320 -0.038 0.000 0.220 126 A C 1.701 179.270 177.584 -0.025 0.000 1.158 126 A CA 1.638 53.710 52.037 0.058 0.000 0.665 126 A CB -1.063 17.987 19.000 0.083 0.000 0.795 126 A HN 1.657 nan 8.150 nan 0.000 0.460 127 V N -4.175 115.668 119.914 -0.118 0.000 3.376 127 V HA 0.153 4.250 4.120 -0.038 0.000 0.313 127 V C 0.774 176.937 176.094 0.116 0.000 1.393 127 V CA 0.583 62.865 62.300 -0.030 0.000 1.125 127 V CB -0.137 31.616 31.823 -0.117 0.000 1.037 127 V HN 0.205 nan 8.190 nan 0.000 0.440 128 D N 2.774 123.247 120.400 0.121 0.000 2.182 128 D HA -0.185 4.432 4.640 -0.038 0.000 0.201 128 D C 2.264 178.652 176.300 0.147 0.000 0.986 128 D CA 1.855 55.966 54.000 0.185 0.000 0.847 128 D CB -0.161 40.757 40.800 0.196 0.000 0.942 128 D HN 0.671 nan 8.370 nan 0.000 0.467 129 R N 0.816 121.305 120.500 -0.018 0.000 2.323 129 R HA 0.045 4.362 4.340 -0.038 0.000 0.198 129 R C 1.108 177.086 176.300 -0.537 0.000 0.988 129 R CA 0.513 56.505 56.100 -0.179 0.000 1.041 129 R CB -0.585 29.550 30.300 -0.275 0.000 0.926 129 R HN -0.061 nan 8.270 nan 0.000 0.476 130 T N 2.155 116.504 114.554 -0.343 0.000 2.777 130 T HA 0.021 4.348 4.350 -0.038 0.000 0.266 130 T C -1.104 173.382 174.700 -0.357 0.000 1.040 130 T CA 1.028 62.865 62.100 -0.439 0.000 1.141 130 T CB -0.531 68.118 68.868 -0.365 0.000 0.868 130 T HN 0.290 nan 8.240 nan 0.000 0.444 131 P HA 0.020 nan 4.420 nan 0.000 0.218 131 P C 0.851 178.052 177.300 -0.166 0.000 1.149 131 P CA 0.849 63.812 63.100 -0.228 0.000 0.817 131 P CB -0.179 31.388 31.700 -0.223 0.000 0.785 132 F N -1.810 118.070 119.950 -0.118 0.000 2.293 132 F HA -0.114 4.390 4.527 -0.039 0.000 0.300 132 F C 2.309 178.157 175.800 0.081 0.000 1.086 132 F CA 1.302 59.289 58.000 -0.022 0.000 1.375 132 F CB -1.214 37.750 39.000 -0.059 0.000 1.045 132 F HN 0.161 nan 8.300 nan 0.000 0.516 133 H N -2.680 116.458 119.070 0.114 0.000 2.389 133 H HA -0.181 4.353 4.556 -0.037 0.000 0.299 133 H C 1.959 177.370 175.328 0.138 0.000 1.081 133 H CA 1.302 57.347 56.048 -0.005 0.000 1.345 133 H CB -0.108 29.335 29.762 -0.531 0.000 1.393 133 H HN 0.238 nan 8.280 nan 0.000 0.520 134 H N 1.044 120.182 119.070 0.112 0.000 2.389 134 H HA -0.055 4.478 4.556 -0.038 0.000 0.299 134 H C 1.980 177.378 175.328 0.116 0.000 1.081 134 H CA 1.132 57.232 56.048 0.086 0.000 1.345 134 H CB 0.301 30.054 29.762 -0.015 0.000 1.393 134 H HN -0.019 nan 8.280 nan 0.000 0.520 135 K N -0.213 120.231 120.400 0.074 0.000 2.001 135 K HA -0.178 4.119 4.320 -0.038 0.000 0.208 135 K C 2.163 178.818 176.600 0.091 0.000 1.048 135 K CA 1.304 57.607 56.287 0.027 0.000 0.932 135 K CB -1.144 31.393 32.500 0.061 0.000 0.715 135 K HN 0.414 nan 8.250 nan 0.000 0.437 136 W N 1.262 122.600 121.300 0.065 0.000 2.325 136 W HA -0.210 4.427 4.660 -0.040 0.000 0.299 136 W C 1.652 178.210 176.519 0.064 0.000 1.215 136 W CA 1.091 58.493 57.345 0.095 0.000 1.244 136 W CB -0.019 29.549 29.460 0.180 0.000 1.140 136 W HN -0.009 nan 8.180 nan 0.000 0.523 137 L N 0.206 121.606 121.223 0.294 0.000 2.270 137 L HA -0.029 4.288 4.340 -0.038 0.000 0.210 137 L C 2.150 178.986 176.870 -0.058 0.000 1.104 137 L CA 1.464 56.401 54.840 0.161 0.000 0.804 137 L CB -1.360 40.860 42.059 0.268 0.000 0.937 137 L HN 0.009 nan 8.230 nan 0.000 0.450 138 E N -0.235 119.864 120.200 -0.168 0.000 2.119 138 E HA -0.290 4.038 4.350 -0.038 0.000 0.221 138 E C 1.753 178.271 176.600 -0.137 0.000 1.062 138 E CA 1.598 57.872 56.400 -0.211 0.000 0.894 138 E CB -0.497 29.067 29.700 -0.227 0.000 0.785 138 E HN 0.532 nan 8.360 nan 0.000 0.472 139 G N -0.759 107.950 108.800 -0.152 0.000 3.141 139 G HA2 -0.058 3.879 3.960 -0.038 0.000 0.218 139 G HA3 -0.058 3.879 3.960 -0.038 0.000 0.218 139 G C 1.073 175.880 174.900 -0.155 0.000 1.170 139 G CA -0.240 44.778 45.100 -0.138 0.000 0.769 139 G HN 0.073 nan 8.290 nan 0.000 0.546 140 R N -0.944 119.447 120.500 -0.180 0.000 2.344 140 R HA 0.287 4.605 4.340 -0.038 0.000 0.209 140 R C 1.402 177.656 176.300 -0.076 0.000 0.886 140 R CA -0.210 55.784 56.100 -0.176 0.000 1.040 140 R CB 0.176 30.276 30.300 -0.333 0.000 1.114 140 R HN 0.303 nan 8.270 nan 0.000 0.547 141 I N 1.261 121.808 120.570 -0.038 0.000 3.783 141 I HA 0.074 4.222 4.170 -0.038 0.000 0.310 141 I C 0.090 176.206 176.117 -0.002 0.000 1.274 141 I CA 0.078 61.385 61.300 0.013 0.000 1.294 141 I CB 0.147 38.182 38.000 0.058 0.000 1.051 141 I HN -0.263 nan 8.210 nan 0.000 0.435 142 K N 1.195 121.579 120.400 -0.026 0.000 2.473 142 K HA 0.284 4.581 4.320 -0.038 0.000 0.277 142 K C 1.199 177.785 176.600 -0.024 0.000 1.052 142 K CA 1.215 57.485 56.287 -0.029 0.000 1.114 142 K CB -0.495 31.980 32.500 -0.042 0.000 0.869 142 K HN 0.432 nan 8.250 nan 0.000 0.481 143 G N 3.543 112.329 108.800 -0.023 0.000 2.195 143 G HA2 -0.289 3.648 3.960 -0.038 0.000 0.246 143 G HA3 -0.289 3.648 3.960 -0.038 0.000 0.246 143 G C 0.477 175.370 174.900 -0.012 0.000 0.984 143 G CA 0.455 45.542 45.100 -0.021 0.000 0.633 143 G HN 0.597 nan 8.290 nan 0.000 0.525 144 K N 0.434 120.833 120.400 -0.001 0.000 2.469 144 K HA 0.164 4.461 4.320 -0.038 0.000 0.204 144 K C 1.685 178.296 176.600 0.018 0.000 1.047 144 K CA 0.296 56.593 56.287 0.016 0.000 1.072 144 K CB 0.455 32.978 32.500 0.039 0.000 0.863 144 K HN 0.509 nan 8.250 nan 0.000 0.530 145 E N 0.718 120.915 120.200 -0.005 0.000 2.209 145 E HA -0.211 4.116 4.350 -0.038 0.000 0.196 145 E C 0.739 177.314 176.600 -0.041 0.000 0.993 145 E CA 1.253 57.642 56.400 -0.018 0.000 0.819 145 E CB -0.218 29.451 29.700 -0.053 0.000 0.745 145 E HN 0.222 nan 8.360 nan 0.000 0.477 146 N N 0.791 119.461 118.700 -0.050 0.000 2.300 146 N HA -0.082 4.635 4.740 -0.038 0.000 0.179 146 N C 1.622 177.109 175.510 -0.039 0.000 1.016 146 N CA 0.774 53.783 53.050 -0.069 0.000 0.876 146 N CB 0.015 38.459 38.487 -0.073 0.000 0.979 146 N HN 0.144 nan 8.380 nan 0.000 0.432 147 E N 0.203 120.409 120.200 0.010 0.000 2.152 147 E HA -0.028 4.299 4.350 -0.038 0.000 0.192 147 E C 1.920 178.578 176.600 0.098 0.000 0.983 147 E CA 0.372 56.813 56.400 0.068 0.000 0.818 147 E CB -0.209 29.553 29.700 0.104 0.000 0.758 147 E HN 0.147 nan 8.360 nan 0.000 0.467 148 V N 1.393 121.354 119.914 0.077 0.000 2.307 148 V HA -0.238 3.859 4.120 -0.038 0.000 0.245 148 V C 2.388 178.516 176.094 0.057 0.000 1.045 148 V CA 1.679 64.039 62.300 0.099 0.000 1.024 148 V CB -0.397 31.483 31.823 0.096 0.000 0.651 148 V HN 0.190 nan 8.190 nan 0.000 0.449 149 R N -0.450 120.046 120.500 -0.007 0.000 2.105 149 R HA -0.137 4.180 4.340 -0.038 0.000 0.239 149 R C 2.266 178.529 176.300 -0.062 0.000 1.135 149 R CA 1.379 57.447 56.100 -0.053 0.000 0.967 149 R CB -0.445 29.791 30.300 -0.106 0.000 0.861 149 R HN 0.423 nan 8.270 nan 0.000 0.442 150 L N 0.154 121.321 121.223 -0.094 0.000 2.056 150 L HA -0.191 4.126 4.340 -0.038 0.000 0.207 150 L C 2.344 179.116 176.870 -0.163 0.000 1.078 150 L CA 0.688 55.403 54.840 -0.209 0.000 0.749 150 L CB -0.355 41.398 42.059 -0.509 0.000 0.901 150 L HN 0.181 nan 8.230 nan 0.000 0.433 151 L N -0.037 121.225 121.223 0.064 0.000 2.046 151 L HA -0.207 4.110 4.340 -0.038 0.000 0.208 151 L C 2.469 179.409 176.870 0.117 0.000 1.077 151 L CA 1.814 56.830 54.840 0.293 0.000 0.747 151 L CB -0.527 41.735 42.059 0.339 0.000 0.896 151 L HN 0.094 nan 8.230 nan 0.000 0.432 152 K N -0.798 119.594 120.400 -0.015 0.000 2.026 152 K HA -0.106 4.191 4.320 -0.038 0.000 0.208 152 K C 1.977 178.381 176.600 -0.327 0.000 1.048 152 K CA 1.292 57.402 56.287 -0.294 0.000 0.929 152 K CB -0.762 31.534 32.500 -0.340 0.000 0.713 152 K HN 0.534 nan 8.250 nan 0.000 0.439 153 G N 0.722 109.443 108.800 -0.131 0.000 2.432 153 G HA2 -0.255 3.682 3.960 -0.038 0.000 0.219 153 G HA3 -0.255 3.682 3.960 -0.038 0.000 0.219 153 G C 1.290 176.170 174.900 -0.032 0.000 1.135 153 G CA 0.304 45.381 45.100 -0.038 0.000 0.767 153 G HN 0.184 nan 8.290 nan 0.000 0.550 154 F N 1.191 120.961 119.950 -0.300 0.000 2.084 154 F HA 0.106 4.611 4.527 -0.037 0.000 0.296 154 F C 2.472 178.139 175.800 -0.222 0.000 1.111 154 F CA 0.982 58.692 58.000 -0.484 0.000 1.224 154 F CB -0.384 38.398 39.000 -0.364 0.000 0.991 154 F HN 0.041 nan 8.300 nan 0.000 0.471 155 L N -0.073 121.092 121.223 -0.096 0.000 2.093 155 L HA -0.201 4.116 4.340 -0.038 0.000 0.208 155 L C 2.441 179.262 176.870 -0.081 0.000 1.085 155 L CA 1.601 56.354 54.840 -0.145 0.000 0.755 155 L CB -0.750 41.269 42.059 -0.068 0.000 0.904 155 L HN 0.075 nan 8.230 nan 0.000 0.435 156 K N 0.741 121.072 120.400 -0.114 0.000 2.009 156 K HA -0.159 4.138 4.320 -0.038 0.000 0.210 156 K C 2.075 178.643 176.600 -0.053 0.000 1.049 156 K CA 1.585 57.841 56.287 -0.051 0.000 0.929 156 K CB -0.335 32.076 32.500 -0.149 0.000 0.714 156 K HN 0.216 nan 8.250 nan 0.000 0.440 157 A N 0.611 123.372 122.820 -0.098 0.000 2.125 157 A HA -0.113 4.184 4.320 -0.038 0.000 0.219 157 A C 1.255 178.759 177.584 -0.133 0.000 1.156 157 A CA 1.627 53.605 52.037 -0.100 0.000 0.671 157 A CB -0.381 18.566 19.000 -0.087 0.000 0.794 157 A HN 0.436 nan 8.150 nan 0.000 0.459 158 N N -1.149 117.449 118.700 -0.170 0.000 2.214 158 N HA 0.184 4.902 4.740 -0.038 0.000 0.214 158 N C 0.955 176.417 175.510 -0.080 0.000 1.132 158 N CA 0.743 53.696 53.050 -0.162 0.000 0.856 158 N CB 0.696 39.023 38.487 -0.268 0.000 1.020 158 N HN 0.549 nan 8.380 nan 0.000 0.509 159 G N 2.049 110.825 108.800 -0.040 0.000 2.153 159 G HA2 -0.262 3.675 3.960 -0.038 0.000 0.252 159 G HA3 -0.262 3.675 3.960 -0.038 0.000 0.252 159 G C 0.562 175.484 174.900 0.037 0.000 0.994 159 G CA 0.586 45.688 45.100 0.002 0.000 0.698 159 G HN 0.531 nan 8.290 nan 0.000 0.521 160 I N -3.619 116.988 120.570 0.062 0.000 3.856 160 I HA 0.460 4.607 4.170 -0.038 0.000 0.330 160 I C 1.583 177.826 176.117 0.209 0.000 1.546 160 I CA -0.964 60.412 61.300 0.126 0.000 1.132 160 I CB -0.277 37.821 38.000 0.162 0.000 1.157 160 I HN 0.019 nan 8.210 nan 0.000 0.440 161 Y N 3.234 123.552 120.300 0.029 0.000 2.337 161 Y HA 0.291 4.818 4.550 -0.038 0.000 0.247 161 Y C 1.973 177.923 175.900 0.084 0.000 1.036 161 Y CA 0.927 59.057 58.100 0.050 0.000 1.041 161 Y CB -0.934 37.542 38.460 0.028 0.000 1.021 161 Y HN 0.192 nan 8.280 nan 0.000 0.473 162 G N -0.471 108.101 108.800 -0.380 0.000 2.902 162 G HA2 0.210 4.147 3.960 -0.038 0.000 0.240 162 G HA3 0.210 4.147 3.960 -0.038 0.000 0.240 162 G C 0.415 175.170 174.900 -0.242 0.000 1.244 162 G CA 0.176 45.018 45.100 -0.429 0.000 0.862 162 G HN 0.878 nan 8.290 nan 0.000 0.603 163 A N -0.122 122.557 122.820 -0.234 0.000 2.390 163 A HA 0.294 4.591 4.320 -0.038 0.000 0.232 163 A C 1.188 178.628 177.584 -0.240 0.000 1.233 163 A CA 0.280 52.188 52.037 -0.215 0.000 0.907 163 A CB -0.148 18.735 19.000 -0.194 0.000 0.967 163 A HN 0.752 nan 8.150 nan 0.000 0.512 164 E N -0.489 119.601 120.200 -0.182 0.000 2.425 164 E HA -0.034 4.294 4.350 -0.038 0.000 0.258 164 E C -0.143 176.351 176.600 -0.176 0.000 1.151 164 E CA -0.171 56.143 56.400 -0.143 0.000 0.958 164 E CB 0.161 29.819 29.700 -0.069 0.000 0.968 164 E HN 0.422 nan 8.360 nan 0.000 0.451 165 Y N 0.219 120.495 120.300 -0.039 0.000 2.483 165 Y HA -0.138 4.390 4.550 -0.037 0.000 0.291 165 Y C 2.644 178.504 175.900 -0.067 0.000 1.143 165 Y CA 1.653 59.744 58.100 -0.016 0.000 1.289 165 Y CB -0.118 38.368 38.460 0.044 0.000 0.983 165 Y HN 0.571 nan 8.280 nan 0.000 0.556 166 K N -0.277 120.061 120.400 -0.105 0.000 2.097 166 K HA -0.124 4.173 4.320 -0.038 0.000 0.205 166 K C 1.520 178.027 176.600 -0.155 0.000 1.050 166 K CA 1.559 57.608 56.287 -0.397 0.000 0.938 166 K CB -0.008 32.126 32.500 -0.610 0.000 0.718 166 K HN 0.158 nan 8.250 nan 0.000 0.442 167 V N -0.150 119.702 119.914 -0.103 0.000 2.788 167 V HA 0.084 4.182 4.120 -0.038 0.000 0.241 167 V C 0.579 176.648 176.094 -0.041 0.000 1.083 167 V CA 0.371 62.636 62.300 -0.059 0.000 1.103 167 V CB -0.394 31.393 31.823 -0.061 0.000 0.800 167 V HN 0.349 nan 8.190 nan 0.000 0.476 168 R N 0.299 120.745 120.500 -0.091 0.000 3.422 168 R HA -0.168 4.149 4.340 -0.038 0.000 0.267 168 R C 0.625 176.866 176.300 -0.100 0.000 1.074 168 R CA 0.326 56.356 56.100 -0.116 0.000 0.718 168 R CB -1.675 28.603 30.300 -0.036 0.000 1.157 168 R HN 0.650 nan 8.270 nan 0.000 0.440 169 G N -0.355 108.394 108.800 -0.084 0.000 3.099 169 G HA2 0.587 4.524 3.960 -0.038 0.000 0.151 169 G HA3 0.587 4.524 3.960 -0.038 0.000 0.151 169 G C -0.688 174.174 174.900 -0.064 0.000 1.265 169 G CA -0.708 44.396 45.100 0.006 0.000 0.981 169 G HN 0.061 nan 8.290 nan 0.000 0.601 170 F N 1.560 121.439 119.950 -0.119 0.000 2.411 170 F HA 0.438 4.942 4.527 -0.038 0.000 0.355 170 F C 1.282 176.972 175.800 -0.184 0.000 1.117 170 F CA -0.962 56.973 58.000 -0.109 0.000 1.139 170 F CB 1.390 40.356 39.000 -0.056 0.000 1.120 170 F HN 0.360 nan 8.300 nan 0.000 0.493 171 S N 1.566 117.253 115.700 -0.022 0.000 2.608 171 S HA 0.351 4.798 4.470 -0.038 0.000 0.261 171 S C 1.352 175.983 174.600 0.052 0.000 1.314 171 S CA -0.283 57.866 58.200 -0.085 0.000 0.992 171 S CB 1.157 64.342 63.200 -0.026 0.000 0.935 171 S HN 0.790 nan 8.310 nan 0.000 0.564 172 G N 0.140 108.987 108.800 0.079 0.000 2.404 172 G HA2 -0.171 3.766 3.960 -0.038 0.000 0.215 172 G HA3 -0.171 3.766 3.960 -0.038 0.000 0.215 172 G C 1.169 176.236 174.900 0.277 0.000 1.174 172 G CA 0.848 46.121 45.100 0.289 0.000 0.780 172 G HN 0.817 nan 8.290 nan 0.000 0.537 173 Y N 1.290 121.637 120.300 0.079 0.000 2.081 173 Y HA -0.192 4.336 4.550 -0.036 0.000 0.280 173 Y C 2.500 178.421 175.900 0.035 0.000 1.163 173 Y CA 1.649 59.768 58.100 0.031 0.000 1.135 173 Y CB -0.758 37.655 38.460 -0.079 0.000 0.970 173 Y HN 0.141 nan 8.280 nan 0.000 0.498 174 L N -0.016 121.178 121.223 -0.048 0.000 2.013 174 L HA -0.277 4.040 4.340 -0.038 0.000 0.212 174 L C 2.468 179.361 176.870 0.037 0.000 1.073 174 L CA 2.211 56.983 54.840 -0.114 0.000 0.753 174 L CB -1.462 40.595 42.059 -0.003 0.000 0.890 174 L HN 0.456 nan 8.230 nan 0.000 0.432 175 C N -0.199 119.203 119.300 0.170 0.000 2.413 175 C HA -0.174 4.263 4.460 -0.038 0.000 0.276 175 C C 2.597 177.696 174.990 0.182 0.000 1.236 175 C CA 1.198 60.349 59.018 0.221 0.000 1.735 175 C CB -1.013 26.891 27.740 0.274 0.000 2.031 175 C HN 0.628 nan 8.230 nan 0.000 0.474 176 E N 0.406 120.701 120.200 0.157 0.000 2.058 176 E HA -0.185 4.142 4.350 -0.038 0.000 0.194 176 E C 2.054 178.730 176.600 0.127 0.000 0.997 176 E CA 1.083 57.579 56.400 0.160 0.000 0.801 176 E CB -0.228 29.599 29.700 0.212 0.000 0.746 176 E HN 0.605 nan 8.360 nan 0.000 0.450 177 L N 0.595 121.810 121.223 -0.013 0.000 2.187 177 L HA -0.195 4.122 4.340 -0.038 0.000 0.213 177 L C 2.278 179.210 176.870 0.102 0.000 1.100 177 L CA 0.772 55.590 54.840 -0.036 0.000 0.765 177 L CB -0.293 41.558 42.059 -0.346 0.000 0.904 177 L HN 0.225 nan 8.230 nan 0.000 0.437 178 L N -0.966 120.357 121.223 0.166 0.000 2.240 178 L HA -0.130 4.187 4.340 -0.038 0.000 0.211 178 L C 2.361 179.465 176.870 0.390 0.000 1.106 178 L CA 0.353 55.395 54.840 0.335 0.000 0.793 178 L CB -0.154 42.167 42.059 0.436 0.000 0.927 178 L HN 0.225 nan 8.230 nan 0.000 0.446 179 I N -0.623 120.116 120.570 0.282 0.000 2.500 179 I HA -0.145 4.002 4.170 -0.038 0.000 0.252 179 I C 2.416 178.659 176.117 0.210 0.000 1.142 179 I CA 1.128 62.575 61.300 0.246 0.000 1.451 179 I CB -0.636 37.478 38.000 0.190 0.000 1.093 179 I HN 0.039 nan 8.210 nan 0.000 0.430 180 V N 0.134 120.173 119.914 0.209 0.000 2.667 180 V HA -0.220 3.877 4.120 -0.038 0.000 0.252 180 V C 2.200 178.401 176.094 0.178 0.000 1.065 180 V CA 1.263 63.671 62.300 0.179 0.000 1.083 180 V CB -0.637 31.330 31.823 0.240 0.000 0.692 180 V HN 0.211 nan 8.190 nan 0.000 0.468 181 F N -0.042 119.919 119.950 0.018 0.000 2.123 181 F HA -0.020 4.482 4.527 -0.041 0.000 0.289 181 F C 2.119 177.803 175.800 -0.193 0.000 1.099 181 F CA 1.491 59.401 58.000 -0.150 0.000 1.234 181 F CB -0.227 38.569 39.000 -0.341 0.000 1.034 181 F HN 0.133 nan 8.300 nan 0.000 0.479 182 Y N -0.117 120.337 120.300 0.258 0.000 2.519 182 Y HA 0.247 4.778 4.550 -0.032 0.000 0.287 182 Y C 2.145 178.076 175.900 0.051 0.000 1.128 182 Y CA 0.636 58.810 58.100 0.123 0.000 1.282 182 Y CB -0.349 38.225 38.460 0.191 0.000 1.027 182 Y HN 0.302 nan 8.280 nan 0.000 0.551 183 G N -0.242 108.671 108.800 0.189 0.000 2.258 183 G HA2 -0.251 3.686 3.960 -0.038 0.000 0.233 183 G HA3 -0.251 3.686 3.960 -0.038 0.000 0.233 183 G C 0.330 175.302 174.900 0.120 0.000 1.006 183 G CA 0.302 45.470 45.100 0.114 0.000 0.620 183 G HN 0.722 nan 8.290 nan 0.000 0.511 184 S N -1.626 114.166 115.700 0.152 0.000 2.615 184 S HA 0.612 5.059 4.470 -0.038 0.000 0.268 184 S C 0.346 175.034 174.600 0.147 0.000 1.146 184 S CA 0.303 58.586 58.200 0.138 0.000 0.818 184 S CB 0.825 64.084 63.200 0.098 0.000 1.111 184 S HN 1.298 nan 8.310 nan 0.000 0.465 185 F N 1.051 121.009 119.950 0.014 0.000 2.102 185 F HA 0.015 4.522 4.527 -0.033 0.000 0.298 185 F C 1.806 177.542 175.800 -0.107 0.000 1.105 185 F CA 1.789 59.765 58.000 -0.041 0.000 1.239 185 F CB -0.260 38.701 39.000 -0.065 0.000 0.991 185 F HN 0.547 nan 8.300 nan 0.000 0.474 186 L N 0.959 122.124 121.223 -0.096 0.000 2.042 186 L HA -0.195 4.122 4.340 -0.038 0.000 0.210 186 L C 2.304 179.006 176.870 -0.279 0.000 1.076 186 L CA 1.861 56.572 54.840 -0.214 0.000 0.749 186 L CB -1.021 41.037 42.059 -0.001 0.000 0.893 186 L HN 0.140 nan 8.230 nan 0.000 0.432 187 E N -0.920 119.186 120.200 -0.157 0.000 2.072 187 E HA -0.141 4.187 4.350 -0.038 0.000 0.191 187 E C 2.089 178.468 176.600 -0.368 0.000 0.985 187 E CA 1.614 57.924 56.400 -0.150 0.000 0.801 187 E CB -0.527 29.193 29.700 0.034 0.000 0.750 187 E HN 0.519 nan 8.360 nan 0.000 0.452 188 T N 1.394 115.731 114.554 -0.360 0.000 2.652 188 T HA -0.123 4.204 4.350 -0.038 0.000 0.267 188 T C 2.176 176.468 174.700 -0.680 0.000 1.039 188 T CA 1.448 63.223 62.100 -0.540 0.000 1.153 188 T CB -0.426 68.372 68.868 -0.117 0.000 0.863 188 T HN -0.034 nan 8.240 nan 0.000 0.428 189 V N 1.594 121.067 119.914 -0.734 0.000 2.287 189 V HA -0.228 3.869 4.120 -0.038 0.000 0.248 189 V C 2.473 178.190 176.094 -0.629 0.000 1.053 189 V CA 1.735 63.549 62.300 -0.810 0.000 1.027 189 V CB -0.514 30.666 31.823 -1.072 0.000 0.646 189 V HN 0.504 nan 8.190 nan 0.000 0.447 190 K N -0.010 120.094 120.400 -0.493 0.000 2.026 190 K HA -0.163 4.134 4.320 -0.038 0.000 0.208 190 K C 2.013 178.390 176.600 -0.373 0.000 1.048 190 K CA 1.688 57.763 56.287 -0.354 0.000 0.929 190 K CB -0.316 32.039 32.500 -0.242 0.000 0.713 190 K HN 0.484 nan 8.250 nan 0.000 0.439 191 N N 0.710 119.124 118.700 -0.476 0.000 2.216 191 N HA -0.073 4.644 4.740 -0.038 0.000 0.183 191 N C 1.783 176.917 175.510 -0.625 0.000 1.017 191 N CA 0.962 53.758 53.050 -0.423 0.000 0.861 191 N CB -0.050 38.163 38.487 -0.456 0.000 0.986 191 N HN 0.149 nan 8.380 nan 0.000 0.428 192 A N 1.680 123.846 122.820 -1.091 0.000 2.131 192 A HA -0.109 4.188 4.320 -0.038 0.000 0.220 192 A C 2.093 179.167 177.584 -0.849 0.000 1.158 192 A CA 0.861 51.822 52.037 -1.793 0.000 0.665 192 A CB -0.397 17.535 19.000 -1.779 0.000 0.795 192 A HN 0.249 nan 8.150 nan 0.000 0.460 193 R N -0.721 119.457 120.500 -0.538 0.000 2.189 193 R HA -0.032 4.285 4.340 -0.038 0.000 0.223 193 R C 1.366 177.589 176.300 -0.128 0.000 1.092 193 R CA 1.166 57.090 56.100 -0.292 0.000 0.989 193 R CB -0.104 30.052 30.300 -0.240 0.000 0.876 193 R HN 0.480 nan 8.270 nan 0.000 0.457 194 R N -0.912 119.534 120.500 -0.090 0.000 2.432 194 R HA 0.061 4.378 4.340 -0.038 0.000 0.260 194 R C -0.397 176.059 176.300 0.260 0.000 0.935 194 R CA -0.383 55.761 56.100 0.074 0.000 1.080 194 R CB 0.334 30.680 30.300 0.077 0.000 1.155 194 R HN 0.010 nan 8.270 nan 0.000 0.531 195 W N 2.398 123.769 121.300 0.119 0.000 2.137 195 W HA 0.075 4.719 4.660 -0.026 0.000 0.344 195 W C 1.202 177.813 176.519 0.153 0.000 1.286 195 W CA -0.231 57.229 57.345 0.191 0.000 1.240 195 W CB 0.380 30.001 29.460 0.269 0.000 1.141 195 W HN -0.021 nan 8.180 nan 0.000 0.579 196 T N -1.319 113.470 114.554 0.392 0.000 2.831 196 T HA 0.465 4.792 4.350 -0.038 0.000 0.287 196 T C 0.863 175.706 174.700 0.238 0.000 1.070 196 T CA -0.955 61.293 62.100 0.247 0.000 1.010 196 T CB 1.714 70.691 68.868 0.182 0.000 1.264 196 T HN 0.504 nan 8.240 nan 0.000 0.532 197 R N -0.137 120.461 120.500 0.164 0.000 2.323 197 R HA 0.149 4.466 4.340 -0.038 0.000 0.198 197 R C 0.842 177.244 176.300 0.169 0.000 0.988 197 R CA -0.018 56.174 56.100 0.152 0.000 1.041 197 R CB -0.079 30.277 30.300 0.094 0.000 0.926 197 R HN 0.298 nan 8.270 nan 0.000 0.476 198 R N 0.492 121.080 120.500 0.147 0.000 2.397 198 R HA 0.169 4.487 4.340 -0.038 0.000 0.241 198 R C -0.129 176.211 176.300 0.067 0.000 0.914 198 R CA 0.000 56.158 56.100 0.096 0.000 1.071 198 R CB 0.135 30.475 30.300 0.067 0.000 1.116 198 R HN 0.005 nan 8.270 nan 0.000 0.524 199 T N 1.969 116.589 114.554 0.111 0.000 2.867 199 T HA 0.175 4.502 4.350 -0.038 0.000 0.297 199 T C 0.123 174.673 174.700 -0.250 0.000 0.989 199 T CA 0.298 62.394 62.100 -0.007 0.000 1.159 199 T CB 1.204 70.102 68.868 0.051 0.000 0.928 199 T HN -0.198 nan 8.240 nan 0.000 0.538 200 V N 5.865 125.641 119.914 -0.230 0.000 2.409 200 V HA 0.446 4.543 4.120 -0.038 0.000 0.291 200 V C 0.022 175.921 176.094 -0.325 0.000 1.020 200 V CA -0.750 61.378 62.300 -0.287 0.000 0.848 200 V CB 1.383 33.085 31.823 -0.200 0.000 0.990 200 V HN 0.768 nan 8.190 nan 0.000 0.430 201 I N 4.073 124.360 120.570 -0.473 0.000 2.354 201 I HA 0.399 4.547 4.170 -0.038 0.000 0.286 201 I C -0.687 175.140 176.117 -0.483 0.000 1.007 201 I CA -0.178 60.775 61.300 -0.580 0.000 1.167 201 I CB 1.602 39.131 38.000 -0.785 0.000 1.320 201 I HN 0.513 nan 8.210 nan 0.000 0.458 202 D N 6.468 126.658 120.400 -0.350 0.000 2.464 202 D HA 0.218 4.836 4.640 -0.038 0.000 0.243 202 D C 0.789 177.080 176.300 -0.015 0.000 1.104 202 D CA -0.423 53.475 54.000 -0.170 0.000 0.883 202 D CB 1.679 42.432 40.800 -0.079 0.000 1.050 202 D HN 0.251 nan 8.370 nan 0.000 0.524 203 V N 3.259 123.145 119.914 -0.046 0.000 2.515 203 V HA -0.155 3.942 4.120 -0.038 0.000 0.250 203 V C 2.550 178.808 176.094 0.273 0.000 1.058 203 V CA 1.758 64.218 62.300 0.266 0.000 1.064 203 V CB -0.831 31.121 31.823 0.214 0.000 0.675 203 V HN 0.589 nan 8.190 nan 0.000 0.461 204 A N 0.102 123.004 122.820 0.137 0.000 1.972 204 A HA -0.175 4.122 4.320 -0.038 0.000 0.219 204 A C 2.150 179.831 177.584 0.161 0.000 1.169 204 A CA 1.653 53.806 52.037 0.194 0.000 0.635 204 A CB -0.303 18.747 19.000 0.083 0.000 0.810 204 A HN 0.594 nan 8.150 nan 0.000 0.446 205 K N -1.358 119.114 120.400 0.121 0.000 2.372 205 K HA 0.270 4.567 4.320 -0.038 0.000 0.200 205 K C 0.868 177.536 176.600 0.114 0.000 1.022 205 K CA 0.352 56.695 56.287 0.094 0.000 1.125 205 K CB 0.197 32.729 32.500 0.054 0.000 0.855 205 K HN 0.525 nan 8.250 nan 0.000 0.524 206 G N 2.767 111.677 108.800 0.184 0.000 2.321 206 G HA2 -0.322 3.615 3.960 -0.038 0.000 0.287 206 G HA3 -0.322 3.615 3.960 -0.038 0.000 0.287 206 G C -0.182 174.813 174.900 0.158 0.000 1.018 206 G CA 0.834 46.008 45.100 0.123 0.000 0.855 206 G HN 0.488 nan 8.290 nan 0.000 0.507 207 E N -1.235 119.139 120.200 0.291 0.000 2.235 207 E HA 0.690 5.017 4.350 -0.038 0.000 0.265 207 E C -0.824 175.931 176.600 0.258 0.000 0.940 207 E CA -0.970 55.562 56.400 0.220 0.000 0.819 207 E CB 2.084 31.841 29.700 0.094 0.000 1.206 207 E HN 0.159 nan 8.360 nan 0.000 0.409 208 V N 3.995 124.017 119.914 0.180 0.000 2.488 208 V HA 0.385 4.482 4.120 -0.038 0.000 0.293 208 V C -0.502 175.629 176.094 0.061 0.000 1.027 208 V CA -0.655 61.713 62.300 0.114 0.000 0.862 208 V CB 1.263 33.224 31.823 0.231 0.000 1.008 208 V HN 0.678 nan 8.190 nan 0.000 0.428 209 R N 2.977 123.475 120.500 -0.003 0.000 2.960 209 R HA 0.756 5.073 4.340 -0.038 0.000 0.249 209 R C -0.836 175.451 176.300 -0.022 0.000 1.192 209 R CA -1.090 55.005 56.100 -0.009 0.000 1.035 209 R CB 1.761 32.040 30.300 -0.035 0.000 1.234 209 R HN 0.295 nan 8.270 nan 0.000 0.493 210 K N 0.625 121.017 120.400 -0.012 0.000 2.213 210 K HA 0.422 4.719 4.320 -0.038 0.000 0.270 210 K C -0.809 175.772 176.600 -0.032 0.000 1.002 210 K CA -0.283 56.001 56.287 -0.005 0.000 0.868 210 K CB 1.554 34.066 32.500 0.019 0.000 1.093 210 K HN 0.844 nan 8.250 nan 0.000 0.454 211 G N 2.347 111.124 108.800 -0.038 0.000 3.209 211 G HA2 0.230 4.167 3.960 -0.038 0.000 0.236 211 G HA3 0.230 4.167 3.960 -0.038 0.000 0.236 211 G C -0.027 174.862 174.900 -0.018 0.000 1.329 211 G CA -0.336 44.730 45.100 -0.058 0.000 1.015 211 G HN 0.626 nan 8.290 nan 0.000 0.571 212 E N -0.347 119.843 120.200 -0.018 0.000 2.371 212 E HA 0.135 4.462 4.350 -0.038 0.000 0.194 212 E C 0.259 176.889 176.600 0.048 0.000 1.012 212 E CA 0.774 57.182 56.400 0.014 0.000 0.860 212 E CB 0.214 29.918 29.700 0.007 0.000 0.811 212 E HN 0.621 nan 8.360 nan 0.000 0.502 213 E N -0.700 119.543 120.200 0.071 0.000 2.409 213 E HA 0.118 4.445 4.350 -0.038 0.000 0.280 213 E C -1.095 175.594 176.600 0.148 0.000 1.079 213 E CA -0.910 55.559 56.400 0.115 0.000 0.840 213 E CB 0.172 29.942 29.700 0.116 0.000 1.309 213 E HN -0.129 nan 8.360 nan 0.000 0.447 214 F N 2.056 122.001 119.950 -0.009 0.000 2.569 214 F HA 0.288 4.791 4.527 -0.040 0.000 0.395 214 F C -1.038 174.732 175.800 -0.050 0.000 1.028 214 F CA 0.615 58.570 58.000 -0.075 0.000 1.158 214 F CB 0.040 38.954 39.000 -0.144 0.000 1.023 214 F HN 0.420 nan 8.300 nan 0.000 0.547 215 F N 5.580 125.107 119.950 -0.706 0.000 2.561 215 F HA 0.557 5.060 4.527 -0.039 0.000 0.313 215 F C -1.472 173.899 175.800 -0.714 0.000 1.126 215 F CA -0.889 56.783 58.000 -0.547 0.000 0.918 215 F CB 1.508 40.316 39.000 -0.319 0.000 1.199 215 F HN 0.003 nan 8.300 nan 0.000 0.444 216 V N 7.046 126.659 119.914 -0.501 0.000 2.289 216 V HA 0.202 4.299 4.120 -0.038 0.000 0.272 216 V C -0.325 175.621 176.094 -0.246 0.000 1.026 216 V CA -0.868 61.172 62.300 -0.433 0.000 0.807 216 V CB 1.147 32.666 31.823 -0.507 0.000 1.044 216 V HN 0.618 nan 8.190 nan 0.000 0.443 217 V N 2.262 122.177 119.914 0.001 0.000 2.673 217 V HA 0.263 4.361 4.120 -0.038 0.000 0.303 217 V C 0.322 176.339 176.094 -0.130 0.000 1.046 217 V CA 0.151 62.493 62.300 0.071 0.000 1.126 217 V CB 1.322 33.182 31.823 0.061 0.000 0.934 217 V HN 0.782 nan 8.190 nan 0.000 0.487 218 D N 6.613 126.952 120.400 -0.102 0.000 2.343 218 D HA 0.305 4.922 4.640 -0.038 0.000 0.255 218 D C -1.603 174.565 176.300 -0.219 0.000 1.187 218 D CA -1.863 52.046 54.000 -0.152 0.000 0.875 218 D CB 1.921 42.717 40.800 -0.007 0.000 1.136 218 D HN 0.463 nan 8.370 nan 0.000 0.469 219 P HA -0.154 nan 4.420 nan 0.000 0.216 219 P C 1.512 178.590 177.300 -0.369 0.000 1.150 219 P CA 0.548 63.272 63.100 -0.626 0.000 0.843 219 P CB 0.373 30.977 31.700 -1.827 0.000 0.787 220 V N -0.855 118.893 119.914 -0.277 0.000 2.515 220 V HA -0.120 3.977 4.120 -0.038 0.000 0.250 220 V C 0.792 176.846 176.094 -0.066 0.000 1.058 220 V CA 1.744 63.999 62.300 -0.075 0.000 1.064 220 V CB -0.760 31.116 31.823 0.088 0.000 0.675 220 V HN 0.163 nan 8.190 nan 0.000 0.461 221 D N -1.143 119.229 120.400 -0.047 0.000 2.337 221 D HA 0.139 4.756 4.640 -0.038 0.000 0.238 221 D C 0.711 177.004 176.300 -0.011 0.000 1.331 221 D CA -0.279 53.700 54.000 -0.034 0.000 0.967 221 D CB 0.645 41.428 40.800 -0.028 0.000 1.382 221 D HN 0.202 nan 8.370 nan 0.000 0.549 222 E N 1.450 121.638 120.200 -0.021 0.000 2.501 222 E HA -0.134 4.194 4.350 -0.038 0.000 0.203 222 E C 0.900 177.522 176.600 0.038 0.000 1.072 222 E CA 0.559 56.955 56.400 -0.006 0.000 0.885 222 E CB 0.397 30.076 29.700 -0.036 0.000 0.813 222 E HN 0.310 nan 8.360 nan 0.000 0.556 223 K N 0.425 120.857 120.400 0.054 0.000 2.353 223 K HA 0.085 4.382 4.320 -0.038 0.000 0.195 223 K C 0.770 177.481 176.600 0.185 0.000 1.031 223 K CA -0.060 56.285 56.287 0.096 0.000 1.079 223 K CB 0.581 33.104 32.500 0.038 0.000 0.857 223 K HN -0.059 nan 8.250 nan 0.000 0.535 224 R N 2.527 123.102 120.500 0.125 0.000 2.265 224 R HA 0.125 4.442 4.340 -0.038 0.000 0.319 224 R C -0.763 175.470 176.300 -0.111 0.000 1.006 224 R CA -0.255 55.866 56.100 0.036 0.000 0.880 224 R CB 0.606 30.918 30.300 0.019 0.000 1.077 224 R HN -0.119 nan 8.270 nan 0.000 0.454 225 N N 4.225 122.661 118.700 -0.440 0.000 2.415 225 N HA 0.014 4.731 4.740 -0.038 0.000 0.246 225 N C 0.827 176.028 175.510 -0.515 0.000 1.078 225 N CA -0.076 52.363 53.050 -1.019 0.000 0.942 225 N CB 1.185 38.764 38.487 -1.513 0.000 1.140 225 N HN 0.391 nan 8.380 nan 0.000 0.501 226 V N 2.911 122.583 119.914 -0.403 0.000 2.594 226 V HA -0.146 3.952 4.120 -0.038 0.000 0.253 226 V C 1.600 177.536 176.094 -0.264 0.000 1.069 226 V CA 2.061 64.207 62.300 -0.257 0.000 1.082 226 V CB -0.737 30.915 31.823 -0.285 0.000 0.680 226 V HN 0.790 nan 8.190 nan 0.000 0.469 227 A N -0.828 121.785 122.820 -0.345 0.000 2.708 227 A HA 0.658 4.955 4.320 -0.038 0.000 0.293 227 A C 1.914 179.341 177.584 -0.263 0.000 1.303 227 A CA 0.592 52.463 52.037 -0.277 0.000 0.949 227 A CB -0.156 18.741 19.000 -0.173 0.000 1.121 227 A HN 0.397 nan 8.150 nan 0.000 0.542 228 A N 0.772 123.418 122.820 -0.289 0.000 1.908 228 A HA -0.196 4.101 4.320 -0.038 0.000 0.218 228 A C 1.748 179.226 177.584 -0.177 0.000 1.181 228 A CA 1.966 53.860 52.037 -0.237 0.000 0.627 228 A CB -0.379 18.494 19.000 -0.212 0.000 0.818 228 A HN 0.513 nan 8.150 nan 0.000 0.445 229 N N -0.912 117.664 118.700 -0.208 0.000 2.322 229 N HA 0.084 4.801 4.740 -0.038 0.000 0.194 229 N C -0.037 175.340 175.510 -0.221 0.000 1.126 229 N CA -0.194 52.715 53.050 -0.235 0.000 0.845 229 N CB -0.349 37.919 38.487 -0.365 0.000 0.976 229 N HN 0.373 nan 8.380 nan 0.000 0.475 230 L N 1.572 122.655 121.223 -0.234 0.000 2.385 230 L HA 0.264 4.581 4.340 -0.038 0.000 0.281 230 L C 0.453 177.210 176.870 -0.189 0.000 1.106 230 L CA -0.338 54.333 54.840 -0.282 0.000 0.856 230 L CB -0.031 41.749 42.059 -0.466 0.000 1.186 230 L HN 0.122 nan 8.230 nan 0.000 0.453 231 S N 4.238 119.862 115.700 -0.126 0.000 2.589 231 S HA 0.088 4.535 4.470 -0.038 0.000 0.265 231 S C 1.076 175.630 174.600 -0.076 0.000 1.342 231 S CA -0.130 58.031 58.200 -0.065 0.000 1.005 231 S CB 0.722 63.912 63.200 -0.017 0.000 0.909 231 S HN 0.806 nan 8.310 nan 0.000 0.555 232 L N 0.800 121.998 121.223 -0.041 0.000 2.017 232 L HA -0.023 4.295 4.340 -0.038 0.000 0.208 232 L C 1.784 178.642 176.870 -0.020 0.000 1.073 232 L CA 2.055 56.873 54.840 -0.036 0.000 0.745 232 L CB -1.240 40.816 42.059 -0.006 0.000 0.894 232 L HN 0.757 nan 8.230 nan 0.000 0.432 233 D N -0.374 120.023 120.400 -0.005 0.000 2.144 233 D HA -0.181 4.436 4.640 -0.038 0.000 0.199 233 D C 1.937 178.255 176.300 0.029 0.000 0.984 233 D CA 1.585 55.590 54.000 0.007 0.000 0.834 233 D CB -0.304 40.496 40.800 0.000 0.000 0.955 233 D HN 0.574 nan 8.370 nan 0.000 0.465 234 N N -0.036 118.681 118.700 0.028 0.000 2.270 234 N HA -0.090 4.627 4.740 -0.038 0.000 0.181 234 N C 1.820 177.422 175.510 0.154 0.000 1.016 234 N CA 0.070 53.170 53.050 0.083 0.000 0.870 234 N CB 0.082 38.605 38.487 0.061 0.000 0.979 234 N HN 0.031 nan 8.380 nan 0.000 0.431 235 L N 1.062 122.305 121.223 0.033 0.000 2.056 235 L HA 0.011 4.328 4.340 -0.038 0.000 0.207 235 L C 2.100 179.073 176.870 0.172 0.000 1.078 235 L CA 1.401 56.252 54.840 0.019 0.000 0.749 235 L CB -0.580 41.308 42.059 -0.285 0.000 0.901 235 L HN 0.019 nan 8.230 nan 0.000 0.433 236 A N -0.269 122.611 122.820 0.100 0.000 1.969 236 A HA -0.154 4.143 4.320 -0.038 0.000 0.218 236 A C 2.392 180.061 177.584 0.143 0.000 1.169 236 A CA 1.528 53.630 52.037 0.109 0.000 0.635 236 A CB -0.518 18.514 19.000 0.053 0.000 0.810 236 A HN 0.546 nan 8.150 nan 0.000 0.445 237 R N -2.068 118.524 120.500 0.153 0.000 2.115 237 R HA -0.034 4.283 4.340 -0.038 0.000 0.226 237 R C 1.954 178.380 176.300 0.210 0.000 1.100 237 R CA 1.345 57.537 56.100 0.154 0.000 0.980 237 R CB -0.422 29.946 30.300 0.112 0.000 0.875 237 R HN 0.588 nan 8.270 nan 0.000 0.445 238 F N 1.391 121.408 119.950 0.112 0.000 2.113 238 F HA -0.154 4.355 4.527 -0.030 0.000 0.297 238 F C 2.035 177.876 175.800 0.068 0.000 1.103 238 F CA 1.087 59.130 58.000 0.073 0.000 1.248 238 F CB -0.364 38.737 39.000 0.168 0.000 0.999 238 F HN -0.313 nan 8.300 nan 0.000 0.475 239 V N 0.507 120.453 119.914 0.054 0.000 2.287 239 V HA -0.365 3.732 4.120 -0.038 0.000 0.248 239 V C 2.624 178.659 176.094 -0.097 0.000 1.053 239 V CA 2.447 64.684 62.300 -0.105 0.000 1.027 239 V CB -1.097 30.781 31.823 0.091 0.000 0.646 239 V HN 0.524 nan 8.190 nan 0.000 0.447 240 H N -0.785 118.251 119.070 -0.057 0.000 2.387 240 H HA -0.095 4.441 4.556 -0.033 0.000 0.299 240 H C 2.358 177.673 175.328 -0.022 0.000 1.090 240 H CA 1.413 57.445 56.048 -0.028 0.000 1.332 240 H CB 0.133 29.902 29.762 0.012 0.000 1.386 240 H HN 0.222 nan 8.280 nan 0.000 0.516 241 L N 0.479 121.700 121.223 -0.003 0.000 2.046 241 L HA -0.210 4.107 4.340 -0.038 0.000 0.208 241 L C 2.909 179.763 176.870 -0.026 0.000 1.077 241 L CA 1.194 56.054 54.840 0.033 0.000 0.747 241 L CB -1.255 40.780 42.059 -0.041 0.000 0.896 241 L HN 0.447 nan 8.230 nan 0.000 0.432 242 C N -0.748 118.386 119.300 -0.277 0.000 2.425 242 C HA -0.151 4.286 4.460 -0.038 0.000 0.277 242 C C 2.843 177.682 174.990 -0.251 0.000 1.280 242 C CA 0.373 59.172 59.018 -0.365 0.000 1.744 242 C CB -0.819 26.508 27.740 -0.688 0.000 1.989 242 C HN 0.462 nan 8.230 nan 0.000 0.491 243 R N 0.817 121.170 120.500 -0.244 0.000 2.070 243 R HA -0.138 4.179 4.340 -0.038 0.000 0.232 243 R C 2.188 178.378 176.300 -0.183 0.000 1.138 243 R CA 1.585 57.560 56.100 -0.209 0.000 0.936 243 R CB -0.413 29.764 30.300 -0.206 0.000 0.839 243 R HN 0.635 nan 8.270 nan 0.000 0.429 244 E N -0.059 120.027 120.200 -0.189 0.000 2.097 244 E HA -0.248 4.079 4.350 -0.038 0.000 0.196 244 E C 1.786 178.333 176.600 -0.088 0.000 1.000 244 E CA 1.423 57.787 56.400 -0.060 0.000 0.804 244 E CB -0.238 29.536 29.700 0.123 0.000 0.740 244 E HN 0.227 nan 8.360 nan 0.000 0.454 245 F N 1.051 120.726 119.950 -0.458 0.000 2.161 245 F HA -0.222 4.282 4.527 -0.039 0.000 0.300 245 F C 2.162 177.712 175.800 -0.416 0.000 1.089 245 F CA 1.294 58.794 58.000 -0.833 0.000 1.282 245 F CB 0.028 38.499 39.000 -0.881 0.000 1.010 245 F HN -0.032 nan 8.300 nan 0.000 0.485 246 M N -0.200 119.245 119.600 -0.259 0.000 2.254 246 M HA -0.136 4.321 4.480 -0.038 0.000 0.265 246 M C 2.029 178.183 176.300 -0.243 0.000 1.066 246 M CA 1.392 56.542 55.300 -0.251 0.000 1.123 246 M CB -1.190 31.311 32.600 -0.165 0.000 1.388 246 M HN 0.265 nan 8.290 nan 0.000 0.425 247 E N 0.334 120.418 120.200 -0.194 0.000 2.028 247 E HA 0.017 4.345 4.350 -0.038 0.000 0.190 247 E C 0.433 176.948 176.600 -0.142 0.000 0.984 247 E CA 0.940 57.258 56.400 -0.137 0.000 0.800 247 E CB 0.141 29.787 29.700 -0.090 0.000 0.758 247 E HN 0.365 nan 8.360 nan 0.000 0.448 248 A N 2.000 124.735 122.820 -0.143 0.000 2.978 248 A HA 0.364 4.662 4.320 -0.038 0.000 0.341 248 A C -2.572 174.902 177.584 -0.182 0.000 1.105 248 A CA -1.447 50.530 52.037 -0.100 0.000 0.819 248 A CB 0.279 19.289 19.000 0.016 0.000 1.080 248 A HN -0.071 nan 8.150 nan 0.000 0.476 249 P HA 0.198 nan 4.420 nan 0.000 0.269 249 P C 0.138 177.314 177.300 -0.206 0.000 1.205 249 P CA 0.565 63.178 63.100 -0.812 0.000 0.780 249 P CB 0.610 31.875 31.700 -0.724 0.000 0.858 250 S N 0.469 116.207 115.700 0.064 0.000 2.606 250 S HA 0.143 4.590 4.470 -0.038 0.000 0.290 250 S C -0.028 174.932 174.600 0.600 0.000 1.103 250 S CA -0.580 57.842 58.200 0.369 0.000 0.870 250 S CB 0.178 63.647 63.200 0.447 0.000 1.077 250 S HN 0.243 nan 8.310 nan 0.000 0.448 251 L N 4.837 126.284 121.223 0.373 0.000 2.362 251 L HA 0.286 4.604 4.340 -0.038 0.000 0.219 251 L C 2.139 179.264 176.870 0.425 0.000 1.134 251 L CA 2.557 57.612 54.840 0.359 0.000 0.807 251 L CB -0.785 41.367 42.059 0.155 0.000 0.927 251 L HN 0.915 nan 8.230 nan 0.000 0.447 252 G N -1.077 107.932 108.800 0.347 0.000 2.432 252 G HA2 -0.297 3.640 3.960 -0.038 0.000 0.219 252 G HA3 -0.297 3.640 3.960 -0.038 0.000 0.219 252 G C 1.289 176.291 174.900 0.170 0.000 1.135 252 G CA 0.642 45.852 45.100 0.183 0.000 0.767 252 G HN 0.429 nan 8.290 nan 0.000 0.550 253 F N -0.467 119.670 119.950 0.311 0.000 2.641 253 F HA 0.196 4.706 4.527 -0.029 0.000 0.298 253 F C 1.371 177.149 175.800 -0.038 0.000 1.146 253 F CA 0.448 58.553 58.000 0.176 0.000 1.464 253 F CB -0.027 39.235 39.000 0.436 0.000 1.101 253 F HN 0.091 nan 8.300 nan 0.000 0.585 254 F N -0.613 119.499 119.950 0.270 0.000 2.682 254 F HA 0.234 4.736 4.527 -0.042 0.000 0.308 254 F C 0.568 176.393 175.800 0.041 0.000 1.093 254 F CA -0.357 57.725 58.000 0.137 0.000 1.244 254 F CB -0.017 39.036 39.000 0.088 0.000 1.052 254 F HN -0.388 nan 8.300 nan 0.000 0.573 255 K N 1.454 121.957 120.400 0.172 0.000 2.206 255 K HA 0.373 4.670 4.320 -0.038 0.000 0.264 255 K C -2.624 173.949 176.600 -0.045 0.000 0.967 255 K CA -1.912 54.408 56.287 0.056 0.000 0.844 255 K CB 1.209 33.741 32.500 0.052 0.000 1.099 255 K HN -0.242 nan 8.250 nan 0.000 0.441 256 P HA -0.062 nan 4.420 nan 0.000 0.265 256 P C -1.063 176.083 177.300 -0.257 0.000 1.193 256 P CA 0.032 63.047 63.100 -0.143 0.000 0.765 256 P CB 0.433 32.058 31.700 -0.124 0.000 0.823 257 K N 3.386 123.674 120.400 -0.187 0.000 2.276 257 K HA 0.233 4.530 4.320 -0.038 0.000 0.285 257 K C 0.087 176.607 176.600 -0.134 0.000 1.062 257 K CA -0.428 55.768 56.287 -0.152 0.000 0.918 257 K CB -0.231 32.231 32.500 -0.065 0.000 1.055 257 K HN 0.543 nan 8.250 nan 0.000 0.477 258 H N 1.835 120.898 119.070 -0.013 0.000 2.790 258 H HA 0.044 4.577 4.556 -0.038 0.000 0.358 258 H C -1.467 173.855 175.328 -0.011 0.000 1.103 258 H CA -1.551 54.493 56.048 -0.007 0.000 1.426 258 H CB -0.345 29.414 29.762 -0.004 0.000 1.424 258 H HN 0.375 nan 8.280 nan 0.000 0.599 259 P HA -0.141 nan 4.420 nan 0.000 0.221 259 P C -0.302 177.026 177.300 0.048 0.000 1.141 259 P CA 0.552 63.685 63.100 0.056 0.000 0.794 259 P CB 0.145 31.871 31.700 0.044 0.000 0.764 260 L N -0.276 120.987 121.223 0.066 0.000 3.509 260 L HA -0.216 4.101 4.340 -0.038 0.000 0.608 260 L C 0.084 176.955 176.870 0.001 0.000 1.032 260 L CA 0.411 55.263 54.840 0.020 0.000 1.125 260 L CB -1.487 40.585 42.059 0.021 0.000 1.218 260 L HN 0.108 nan 8.230 nan 0.000 0.727 261 E N 3.326 123.523 120.200 -0.005 0.000 2.455 261 E HA 0.549 4.877 4.350 -0.038 0.000 0.259 261 E C 0.320 176.910 176.600 -0.018 0.000 1.245 261 E CA 0.813 57.208 56.400 -0.009 0.000 1.013 261 E CB 0.613 30.308 29.700 -0.008 0.000 0.978 261 E HN 0.561 nan 8.360 nan 0.000 0.479 262 I N 0.374 120.932 120.570 -0.020 0.000 2.743 262 I HA 0.079 4.226 4.170 -0.038 0.000 0.292 262 I C -1.258 174.838 176.117 -0.034 0.000 1.343 262 I CA -0.752 60.529 61.300 -0.031 0.000 1.038 262 I CB 1.360 39.338 38.000 -0.037 0.000 1.311 262 I HN 0.496 nan 8.210 nan 0.000 0.426 263 E N 8.531 128.706 120.200 -0.042 0.000 2.376 263 E HA 0.143 4.470 4.350 -0.038 0.000 0.266 263 E C -2.240 174.317 176.600 -0.072 0.000 1.009 263 E CA -1.628 54.746 56.400 -0.043 0.000 0.902 263 E CB 0.485 30.161 29.700 -0.041 0.000 0.972 263 E HN 0.397 nan 8.360 nan 0.000 0.439 264 P HA -0.173 nan 4.420 nan 0.000 0.234 264 P C 0.815 177.997 177.300 -0.198 0.000 1.162 264 P CA 1.003 64.050 63.100 -0.088 0.000 0.759 264 P CB 0.437 32.160 31.700 0.038 0.000 0.813 265 E N 0.531 120.652 120.200 -0.133 0.000 2.140 265 E HA -0.061 4.266 4.350 -0.038 0.000 0.191 265 E C 2.261 178.763 176.600 -0.163 0.000 0.973 265 E CA 0.599 56.919 56.400 -0.132 0.000 0.829 265 E CB -0.566 29.093 29.700 -0.068 0.000 0.781 265 E HN 0.027 nan 8.360 nan 0.000 0.466 266 R N -0.219 120.195 120.500 -0.143 0.000 2.115 266 R HA -0.037 4.280 4.340 -0.038 0.000 0.226 266 R C 2.016 178.206 176.300 -0.183 0.000 1.100 266 R CA 0.817 56.841 56.100 -0.127 0.000 0.980 266 R CB -0.177 30.070 30.300 -0.088 0.000 0.875 266 R HN 0.243 nan 8.270 nan 0.000 0.445 267 L N 1.331 122.391 121.223 -0.271 0.000 2.093 267 L HA -0.094 4.223 4.340 -0.038 0.000 0.208 267 L C 2.485 178.997 176.870 -0.597 0.000 1.085 267 L CA 1.669 56.282 54.840 -0.377 0.000 0.755 267 L CB -0.511 41.299 42.059 -0.416 0.000 0.904 267 L HN 0.084 nan 8.230 nan 0.000 0.435 268 R N -0.463 119.583 120.500 -0.757 0.000 2.075 268 R HA -0.155 4.162 4.340 -0.038 0.000 0.232 268 R C 2.193 178.355 176.300 -0.230 0.000 1.126 268 R CA 1.465 57.192 56.100 -0.622 0.000 0.963 268 R CB -0.069 29.993 30.300 -0.396 0.000 0.858 268 R HN 0.342 nan 8.270 nan 0.000 0.435 269 K N 0.054 120.349 120.400 -0.176 0.000 2.211 269 K HA -0.056 4.241 4.320 -0.038 0.000 0.203 269 K C 2.033 178.594 176.600 -0.066 0.000 1.050 269 K CA 1.061 57.296 56.287 -0.088 0.000 0.945 269 K CB 0.024 32.481 32.500 -0.072 0.000 0.732 269 K HN 0.259 nan 8.250 nan 0.000 0.451 270 I N 0.416 120.932 120.570 -0.090 0.000 2.233 270 I HA -0.234 3.914 4.170 -0.038 0.000 0.243 270 I C 2.093 178.201 176.117 -0.015 0.000 1.093 270 I CA 0.867 62.137 61.300 -0.050 0.000 1.380 270 I CB -0.123 37.843 38.000 -0.056 0.000 1.067 270 I HN -0.100 nan 8.210 nan 0.000 0.413 271 V N 1.817 121.724 119.914 -0.011 0.000 2.392 271 V HA -0.284 3.813 4.120 -0.038 0.000 0.249 271 V C 2.473 178.606 176.094 0.065 0.000 1.059 271 V CA 2.336 64.677 62.300 0.068 0.000 1.051 271 V CB -0.997 30.935 31.823 0.182 0.000 0.658 271 V HN 0.612 nan 8.190 nan 0.000 0.455 272 E N 0.323 120.547 120.200 0.040 0.000 2.106 272 E HA -0.245 4.082 4.350 -0.038 0.000 0.192 272 E C 1.982 178.601 176.600 0.031 0.000 0.984 272 E CA 1.486 57.912 56.400 0.042 0.000 0.806 272 E CB -0.418 29.299 29.700 0.028 0.000 0.750 272 E HN 0.661 nan 8.360 nan 0.000 0.458 273 E N 0.888 121.098 120.200 0.016 0.000 2.085 273 E HA -0.163 4.164 4.350 -0.038 0.000 0.194 273 E C 2.295 178.910 176.600 0.024 0.000 0.994 273 E CA 1.173 57.582 56.400 0.014 0.000 0.801 273 E CB -0.047 29.656 29.700 0.004 0.000 0.743 273 E HN 0.301 nan 8.360 nan 0.000 0.453 274 R N -0.621 119.897 120.500 0.031 0.000 2.115 274 R HA -0.045 4.272 4.340 -0.038 0.000 0.230 274 R C 1.597 177.926 176.300 0.049 0.000 1.111 274 R CA 0.746 56.870 56.100 0.040 0.000 0.976 274 R CB -0.159 30.169 30.300 0.047 0.000 0.870 274 R HN 0.280 nan 8.270 nan 0.000 0.445 275 G N 1.543 110.376 108.800 0.056 0.000 2.179 275 G HA2 -0.305 3.632 3.960 -0.038 0.000 0.257 275 G HA3 -0.305 3.632 3.960 -0.038 0.000 0.257 275 G C 0.269 175.214 174.900 0.076 0.000 1.010 275 G CA 0.708 45.845 45.100 0.062 0.000 0.736 275 G HN 0.503 nan 8.290 nan 0.000 0.513 276 T N -2.450 112.156 114.554 0.087 0.000 2.897 276 T HA 0.803 5.130 4.350 -0.038 0.000 0.278 276 T C 0.345 175.122 174.700 0.127 0.000 0.981 276 T CA 0.074 62.235 62.100 0.102 0.000 0.973 276 T CB 2.223 71.149 68.868 0.097 0.000 1.092 276 T HN 1.630 nan 8.240 nan 0.000 0.543 277 A N 1.043 123.955 122.820 0.153 0.000 2.260 277 A HA 0.634 4.931 4.320 -0.038 0.000 0.312 277 A C -0.449 177.280 177.584 0.243 0.000 1.321 277 A CA -0.714 51.451 52.037 0.213 0.000 0.928 277 A CB -0.016 19.128 19.000 0.240 0.000 1.158 277 A HN 0.740 nan 8.150 nan 0.000 0.542 278 V N 4.160 124.208 119.914 0.224 0.000 2.409 278 V HA 0.727 4.824 4.120 -0.038 0.000 0.291 278 V C -0.517 175.695 176.094 0.196 0.000 1.020 278 V CA -0.287 62.087 62.300 0.123 0.000 0.848 278 V CB 0.307 32.197 31.823 0.112 0.000 0.990 278 V HN 0.877 nan 8.190 nan 0.000 0.430 279 F N 2.348 122.343 119.950 0.075 0.000 2.745 279 F HA 1.020 5.524 4.527 -0.037 0.000 0.316 279 F C -0.457 175.424 175.800 0.134 0.000 1.155 279 F CA -1.209 56.829 58.000 0.064 0.000 0.937 279 F CB 1.603 40.642 39.000 0.066 0.000 1.361 279 F HN 0.620 nan 8.300 nan 0.000 0.472 280 A N 0.611 123.657 122.820 0.377 0.000 2.539 280 A HA 0.752 5.050 4.320 -0.038 0.000 0.296 280 A C -1.988 175.838 177.584 0.403 0.000 1.073 280 A CA -0.897 51.321 52.037 0.300 0.000 0.700 280 A CB 1.689 20.809 19.000 0.200 0.000 1.296 280 A HN 0.875 nan 8.150 nan 0.000 0.405 281 V N 2.078 122.231 119.914 0.397 0.000 2.370 281 V HA 0.459 4.557 4.120 -0.038 0.000 0.279 281 V C 0.204 176.481 176.094 0.304 0.000 1.029 281 V CA -0.347 62.171 62.300 0.363 0.000 0.870 281 V CB 1.208 33.229 31.823 0.329 0.000 0.984 281 V HN 0.875 nan 8.190 nan 0.000 0.451 282 K N 5.702 126.223 120.400 0.203 0.000 2.270 282 K HA 0.786 5.083 4.320 -0.038 0.000 0.255 282 K C -1.208 175.402 176.600 0.016 0.000 0.936 282 K CA -0.468 55.771 56.287 -0.081 0.000 0.809 282 K CB 1.611 33.989 32.500 -0.204 0.000 1.131 282 K HN 0.591 nan 8.250 nan 0.000 0.427 283 F N -0.883 118.948 119.950 -0.198 0.000 2.779 283 F HA 0.503 5.007 4.527 -0.038 0.000 0.316 283 F C -1.101 174.809 175.800 0.184 0.000 1.164 283 F CA -1.487 56.439 58.000 -0.123 0.000 0.924 283 F CB 0.869 39.802 39.000 -0.111 0.000 1.348 283 F HN 0.243 nan 8.300 nan 0.000 0.467 284 R N 1.467 122.203 120.500 0.394 0.000 2.340 284 R HA 0.253 4.570 4.340 -0.038 0.000 0.300 284 R C -0.470 175.853 176.300 0.038 0.000 1.069 284 R CA -0.848 55.383 56.100 0.218 0.000 0.984 284 R CB 1.189 31.627 30.300 0.230 0.000 1.003 284 R HN 0.669 nan 8.270 nan 0.000 0.459 285 K N 4.760 125.085 120.400 -0.125 0.000 2.436 285 K HA 0.079 4.376 4.320 -0.038 0.000 0.282 285 K C -2.125 174.456 176.600 -0.031 0.000 1.044 285 K CA -1.160 55.056 56.287 -0.118 0.000 1.028 285 K CB 0.439 32.849 32.500 -0.149 0.000 0.919 285 K HN 0.205 nan 8.250 nan 0.000 0.474 286 P HA -0.015 nan 4.420 nan 0.000 0.269 286 P C -0.984 176.307 177.300 -0.015 0.000 1.209 286 P CA -0.213 62.900 63.100 0.021 0.000 0.776 286 P CB 0.519 32.242 31.700 0.038 0.000 0.876 287 D N 3.078 123.467 120.400 -0.018 0.000 2.558 287 D HA 0.167 4.784 4.640 -0.038 0.000 0.221 287 D C -0.219 176.062 176.300 -0.031 0.000 1.143 287 D CA -0.047 53.935 54.000 -0.029 0.000 1.010 287 D CB -0.877 39.905 40.800 -0.030 0.000 1.068 287 D HN 0.274 nan 8.370 nan 0.000 0.511 288 I N -1.414 119.137 120.570 -0.031 0.000 3.174 288 I HA 0.540 4.688 4.170 -0.038 0.000 0.313 288 I C 0.037 176.137 176.117 -0.029 0.000 1.155 288 I CA -1.390 59.885 61.300 -0.042 0.000 0.977 288 I CB 1.732 39.709 38.000 -0.038 0.000 1.248 288 I HN -0.141 nan 8.210 nan 0.000 0.453 289 V N -0.205 119.684 119.914 -0.042 0.000 2.811 289 V HA 0.202 4.300 4.120 -0.038 0.000 0.302 289 V C 0.757 176.893 176.094 0.071 0.000 1.063 289 V CA 0.146 62.444 62.300 -0.004 0.000 1.088 289 V CB 0.728 32.528 31.823 -0.039 0.000 0.982 289 V HN 0.868 nan 8.190 nan 0.000 0.485 290 D N 1.842 122.323 120.400 0.135 0.000 2.157 290 D HA -0.200 4.418 4.640 -0.038 0.000 0.191 290 D C 1.549 178.023 176.300 0.291 0.000 1.004 290 D CA 2.285 56.455 54.000 0.284 0.000 0.854 290 D CB -0.154 40.761 40.800 0.191 0.000 0.936 290 D HN 0.838 nan 8.370 nan 0.000 0.446 291 D N -0.528 119.980 120.400 0.180 0.000 2.378 291 D HA -0.051 4.566 4.640 -0.038 0.000 0.222 291 D C 1.409 177.741 176.300 0.055 0.000 0.980 291 D CA 0.412 54.526 54.000 0.191 0.000 0.907 291 D CB 0.027 40.957 40.800 0.217 0.000 0.899 291 D HN 0.212 nan 8.370 nan 0.000 0.527 292 N N -0.222 118.501 118.700 0.038 0.000 2.499 292 N HA -0.007 4.710 4.740 -0.038 0.000 0.182 292 N C 1.690 177.176 175.510 -0.039 0.000 1.034 292 N CA -0.084 52.946 53.050 -0.033 0.000 0.882 292 N CB -0.059 38.406 38.487 -0.037 0.000 1.125 292 N HN 0.104 nan 8.380 nan 0.000 0.436 293 L N 1.019 122.244 121.223 0.002 0.000 1.932 293 L HA -0.137 4.180 4.340 -0.038 0.000 0.217 293 L C 1.799 178.564 176.870 -0.174 0.000 1.077 293 L CA 1.780 56.568 54.840 -0.088 0.000 0.765 293 L CB -1.216 40.769 42.059 -0.123 0.000 0.888 293 L HN 0.090 nan 8.230 nan 0.000 0.433 294 Y N -0.133 120.128 120.300 -0.066 0.000 2.132 294 Y HA -0.237 4.291 4.550 -0.038 0.000 0.280 294 Y C -0.256 175.530 175.900 -0.190 0.000 1.193 294 Y CA 2.310 60.346 58.100 -0.106 0.000 1.157 294 Y CB -2.327 36.180 38.460 0.078 0.000 0.966 294 Y HN 0.343 nan 8.280 nan 0.000 0.511 295 P HA -0.139 nan 4.420 nan 0.000 0.221 295 P C 1.147 178.348 177.300 -0.165 0.000 1.150 295 P CA 1.707 64.713 63.100 -0.156 0.000 0.800 295 P CB -0.009 31.481 31.700 -0.351 0.000 0.787 296 Q N -0.924 118.771 119.800 -0.175 0.000 2.096 296 Q HA -0.023 4.294 4.340 -0.038 0.000 0.197 296 Q C 2.126 178.003 176.000 -0.206 0.000 0.964 296 Q CA 1.002 56.709 55.803 -0.160 0.000 0.838 296 Q CB -0.594 28.069 28.738 -0.126 0.000 0.906 296 Q HN 0.274 nan 8.270 nan 0.000 0.444 297 L N 0.648 121.669 121.223 -0.337 0.000 2.131 297 L HA -0.206 4.111 4.340 -0.038 0.000 0.210 297 L C 2.185 178.708 176.870 -0.578 0.000 1.092 297 L CA 1.153 55.692 54.840 -0.502 0.000 0.759 297 L CB -0.296 41.216 42.059 -0.911 0.000 0.903 297 L HN 0.296 nan 8.230 nan 0.000 0.435 298 E N -0.220 119.669 120.200 -0.518 0.000 2.047 298 E HA -0.246 4.081 4.350 -0.038 0.000 0.191 298 E C 2.297 178.863 176.600 -0.057 0.000 0.987 298 E CA 0.983 57.259 56.400 -0.206 0.000 0.799 298 E CB 0.039 29.714 29.700 -0.043 0.000 0.752 298 E HN 0.287 nan 8.360 nan 0.000 0.449 299 R N 0.515 120.971 120.500 -0.073 0.000 2.070 299 R HA -0.161 4.157 4.340 -0.038 0.000 0.232 299 R C 2.297 178.606 176.300 0.016 0.000 1.138 299 R CA 1.448 57.535 56.100 -0.022 0.000 0.936 299 R CB -0.348 29.922 30.300 -0.050 0.000 0.839 299 R HN 0.138 nan 8.270 nan 0.000 0.429 300 A N 0.445 123.254 122.820 -0.019 0.000 1.869 300 A HA -0.291 4.006 4.320 -0.038 0.000 0.218 300 A C 2.259 179.935 177.584 0.154 0.000 1.203 300 A CA 2.442 54.495 52.037 0.027 0.000 0.638 300 A CB -1.344 17.632 19.000 -0.040 0.000 0.831 300 A HN 0.579 nan 8.150 nan 0.000 0.450 301 S N -0.757 115.039 115.700 0.161 0.000 2.374 301 S HA -0.275 4.172 4.470 -0.038 0.000 0.227 301 S C 2.224 177.059 174.600 0.391 0.000 1.037 301 S CA 1.948 60.340 58.200 0.320 0.000 1.024 301 S CB -0.418 62.922 63.200 0.232 0.000 0.861 301 S HN 0.629 nan 8.310 nan 0.000 0.456 302 R N 0.179 120.819 120.500 0.233 0.000 2.073 302 R HA 0.012 4.329 4.340 -0.038 0.000 0.229 302 R C 2.217 178.659 176.300 0.237 0.000 1.120 302 R CA 1.117 57.346 56.100 0.214 0.000 0.967 302 R CB -0.198 30.172 30.300 0.116 0.000 0.862 302 R HN 0.190 nan 8.270 nan 0.000 0.436 303 K N 0.858 121.368 120.400 0.184 0.000 2.103 303 K HA -0.113 4.184 4.320 -0.038 0.000 0.207 303 K C 2.014 178.673 176.600 0.098 0.000 1.048 303 K CA 1.311 57.697 56.287 0.165 0.000 0.930 303 K CB -0.293 32.322 32.500 0.191 0.000 0.716 303 K HN 0.338 nan 8.250 nan 0.000 0.444 304 I N -0.412 120.238 120.570 0.134 0.000 2.286 304 I HA -0.230 3.917 4.170 -0.038 0.000 0.245 304 I C 2.209 178.272 176.117 -0.090 0.000 1.104 304 I CA 0.665 61.913 61.300 -0.087 0.000 1.397 304 I CB -0.277 37.678 38.000 -0.076 0.000 1.072 304 I HN -0.043 nan 8.210 nan 0.000 0.417 305 F N 2.230 122.185 119.950 0.009 0.000 2.095 305 F HA -0.268 4.236 4.527 -0.038 0.000 0.298 305 F C 2.477 178.272 175.800 -0.009 0.000 1.104 305 F CA 1.922 59.951 58.000 0.048 0.000 1.232 305 F CB -0.189 38.926 39.000 0.192 0.000 0.987 305 F HN 0.050 nan 8.300 nan 0.000 0.475 306 E N -0.670 119.658 120.200 0.212 0.000 2.110 306 E HA -0.259 4.068 4.350 -0.038 0.000 0.193 306 E C 2.087 178.643 176.600 -0.073 0.000 0.988 306 E CA 1.428 57.882 56.400 0.091 0.000 0.804 306 E CB -0.573 29.200 29.700 0.121 0.000 0.745 306 E HN 0.549 nan 8.360 nan 0.000 0.458 307 F N 1.666 121.426 119.950 -0.317 0.000 2.102 307 F HA -0.150 4.354 4.527 -0.038 0.000 0.298 307 F C 1.913 177.548 175.800 -0.276 0.000 1.105 307 F CA 1.267 59.000 58.000 -0.445 0.000 1.239 307 F CB -0.225 38.200 39.000 -0.958 0.000 0.991 307 F HN -0.117 nan 8.300 nan 0.000 0.474 308 L N 0.552 121.536 121.223 -0.398 0.000 2.131 308 L HA -0.198 4.119 4.340 -0.038 0.000 0.210 308 L C 2.500 179.175 176.870 -0.324 0.000 1.092 308 L CA 1.861 56.490 54.840 -0.352 0.000 0.759 308 L CB -0.915 40.961 42.059 -0.306 0.000 0.903 308 L HN 0.390 nan 8.230 nan 0.000 0.435 309 E N 0.931 120.914 120.200 -0.363 0.000 2.170 309 E HA -0.192 4.136 4.350 -0.038 0.000 0.191 309 E C 2.053 178.514 176.600 -0.231 0.000 0.981 309 E CA 0.504 56.739 56.400 -0.276 0.000 0.830 309 E CB -0.212 29.357 29.700 -0.218 0.000 0.775 309 E HN 0.563 nan 8.360 nan 0.000 0.470 310 R N 0.675 121.032 120.500 -0.238 0.000 2.276 310 R HA 0.060 4.377 4.340 -0.038 0.000 0.203 310 R C 1.235 177.360 176.300 -0.292 0.000 1.017 310 R CA 0.951 56.928 56.100 -0.206 0.000 1.010 310 R CB 0.031 30.247 30.300 -0.139 0.000 0.900 310 R HN -0.002 nan 8.270 nan 0.000 0.469 311 E N 1.241 121.190 120.200 -0.418 0.000 2.463 311 E HA 0.061 4.388 4.350 -0.038 0.000 0.193 311 E C -0.648 175.541 176.600 -0.685 0.000 1.041 311 E CA -0.038 56.056 56.400 -0.511 0.000 0.879 311 E CB -0.113 29.230 29.700 -0.595 0.000 0.997 311 E HN 0.476 nan 8.360 nan 0.000 0.478 312 N N -1.317 117.088 118.700 -0.492 0.000 2.776 312 N HA -0.218 4.499 4.740 -0.038 0.000 0.250 312 N C -0.237 174.980 175.510 -0.488 0.000 1.112 312 N CA 0.570 53.354 53.050 -0.442 0.000 0.733 312 N CB -1.484 36.758 38.487 -0.409 0.000 1.097 312 N HN 0.116 nan 8.380 nan 0.000 0.558 313 F N 0.365 120.214 119.950 -0.168 0.000 2.797 313 F HA 0.321 4.825 4.527 -0.038 0.000 0.302 313 F C 1.050 176.790 175.800 -0.099 0.000 1.130 313 F CA 0.180 58.112 58.000 -0.113 0.000 1.387 313 F CB -0.009 38.917 39.000 -0.123 0.000 1.107 313 F HN 0.079 nan 8.300 nan 0.000 0.577 314 M N 0.239 119.824 119.600 -0.025 0.000 2.917 314 M HA -0.171 4.286 4.480 -0.038 0.000 0.176 314 M C -2.584 173.696 176.300 -0.033 0.000 1.181 314 M CA -0.314 54.965 55.300 -0.035 0.000 0.723 314 M CB -1.752 30.848 32.600 0.000 0.000 1.207 314 M HN -0.160 nan 8.290 nan 0.000 0.761 315 P HA 0.156 nan 4.420 nan 0.000 0.268 315 P C 0.354 177.673 177.300 0.030 0.000 1.205 315 P CA 0.037 63.009 63.100 -0.214 0.000 0.771 315 P CB 0.777 31.916 31.700 -0.935 0.000 0.858 316 L N 2.152 123.478 121.223 0.171 0.000 2.194 316 L HA 0.201 4.518 4.340 -0.038 0.000 0.197 316 L C 1.215 178.298 176.870 0.354 0.000 1.106 316 L CA 1.063 56.033 54.840 0.217 0.000 0.785 316 L CB -0.113 42.027 42.059 0.135 0.000 0.960 316 L HN 0.371 nan 8.230 nan 0.000 0.465 317 R N -1.425 119.283 120.500 0.347 0.000 2.781 317 R HA 0.474 4.791 4.340 -0.038 0.000 0.269 317 R C -1.193 175.275 176.300 0.280 0.000 1.025 317 R CA -0.494 55.760 56.100 0.257 0.000 0.914 317 R CB 2.049 32.392 30.300 0.071 0.000 1.236 317 R HN 0.150 nan 8.270 nan 0.000 0.465 318 S N -0.288 115.461 115.700 0.082 0.000 2.632 318 S HA 0.954 5.401 4.470 -0.038 0.000 0.289 318 S C -0.987 173.535 174.600 -0.131 0.000 1.115 318 S CA -0.517 57.687 58.200 0.006 0.000 0.889 318 S CB 2.485 65.787 63.200 0.170 0.000 1.116 318 S HN 0.821 nan 8.310 nan 0.000 0.486 319 A N 0.591 123.276 122.820 -0.226 0.000 2.557 319 A HA 0.948 5.246 4.320 -0.038 0.000 0.292 319 A C -1.597 175.910 177.584 -0.128 0.000 1.139 319 A CA -0.851 51.037 52.037 -0.248 0.000 0.665 319 A CB 0.786 19.641 19.000 -0.242 0.000 1.285 319 A HN 1.919 nan 8.150 nan 0.000 0.433 320 F N -1.903 118.000 119.950 -0.078 0.000 2.693 320 F HA 0.878 5.382 4.527 -0.038 0.000 0.309 320 F C -1.034 174.778 175.800 0.021 0.000 1.129 320 F CA -0.935 57.043 58.000 -0.037 0.000 0.948 320 F CB 1.559 40.545 39.000 -0.024 0.000 1.315 320 F HN 0.570 nan 8.300 nan 0.000 0.447 321 K N 1.711 122.309 120.400 0.330 0.000 2.525 321 K HA 0.781 5.078 4.320 -0.038 0.000 0.254 321 K C -2.009 174.750 176.600 0.265 0.000 0.934 321 K CA -0.578 55.863 56.287 0.255 0.000 0.802 321 K CB 2.230 34.806 32.500 0.126 0.000 1.295 321 K HN 1.196 nan 8.250 nan 0.000 0.433 322 A N 2.618 125.554 122.820 0.194 0.000 2.304 322 A HA 0.646 4.943 4.320 -0.038 0.000 0.314 322 A C -0.491 177.178 177.584 0.142 0.000 1.187 322 A CA -0.425 51.666 52.037 0.091 0.000 0.810 322 A CB 1.074 20.042 19.000 -0.054 0.000 1.183 322 A HN 0.626 nan 8.150 nan 0.000 0.487 323 S N 0.169 115.960 115.700 0.151 0.000 2.718 323 S HA 0.307 4.754 4.470 -0.038 0.000 0.292 323 S C 1.001 175.637 174.600 0.059 0.000 1.125 323 S CA -0.605 57.683 58.200 0.147 0.000 1.013 323 S CB 0.592 63.942 63.200 0.250 0.000 1.192 323 S HN 0.743 nan 8.310 nan 0.000 0.535 324 E N 1.475 121.698 120.200 0.038 0.000 2.077 324 E HA -0.151 4.176 4.350 -0.038 0.000 0.193 324 E C 1.612 178.147 176.600 -0.108 0.000 0.989 324 E CA 1.238 57.625 56.400 -0.021 0.000 0.800 324 E CB -0.040 29.650 29.700 -0.017 0.000 0.746 324 E HN 0.643 nan 8.360 nan 0.000 0.452 325 E N -0.637 119.444 120.200 -0.199 0.000 2.434 325 E HA 0.075 4.402 4.350 -0.038 0.000 0.207 325 E C 0.385 176.586 176.600 -0.664 0.000 0.929 325 E CA 0.109 56.219 56.400 -0.484 0.000 1.001 325 E CB -0.050 29.222 29.700 -0.713 0.000 1.016 325 E HN 0.087 nan 8.360 nan 0.000 0.502 326 F N -0.100 119.779 119.950 -0.119 0.000 2.631 326 F HA 0.575 5.079 4.527 -0.038 0.000 0.328 326 F C -0.112 175.411 175.800 -0.462 0.000 1.067 326 F CA -1.111 56.697 58.000 -0.320 0.000 0.969 326 F CB 1.743 40.503 39.000 -0.400 0.000 1.332 326 F HN -0.188 nan 8.300 nan 0.000 0.490 327 C N 0.426 119.345 119.300 -0.635 0.000 2.779 327 C HA 0.727 5.164 4.460 -0.038 0.000 0.314 327 C C -1.484 173.000 174.990 -0.842 0.000 1.231 327 C CA -1.103 57.499 59.018 -0.693 0.000 1.652 327 C CB 1.431 28.568 27.740 -1.006 0.000 2.198 327 C HN 0.638 nan 8.230 nan 0.000 0.483 328 Y N 1.412 121.619 120.300 -0.155 0.000 2.386 328 Y HA 0.620 5.147 4.550 -0.038 0.000 0.334 328 Y C -0.306 175.629 175.900 0.058 0.000 1.002 328 Y CA -0.748 57.338 58.100 -0.024 0.000 1.068 328 Y CB 0.838 39.286 38.460 -0.021 0.000 1.203 328 Y HN 0.347 nan 8.280 nan 0.000 0.443 329 L N 5.266 126.626 121.223 0.229 0.000 2.280 329 L HA 0.557 4.874 4.340 -0.038 0.000 0.287 329 L C -0.786 175.931 176.870 -0.255 0.000 1.023 329 L CA -0.557 54.305 54.840 0.036 0.000 0.819 329 L CB 0.912 43.085 42.059 0.191 0.000 1.212 329 L HN 0.492 nan 8.230 nan 0.000 0.420 330 L N 3.516 124.447 121.223 -0.488 0.000 2.322 330 L HA 0.631 4.948 4.340 -0.038 0.000 0.279 330 L C -0.823 175.473 176.870 -0.956 0.000 1.036 330 L CA -0.350 54.182 54.840 -0.512 0.000 0.807 330 L CB 1.192 43.098 42.059 -0.256 0.000 1.226 330 L HN 0.348 nan 8.230 nan 0.000 0.433 331 F N 0.179 119.921 119.950 -0.348 0.000 2.645 331 F HA 0.523 5.027 4.527 -0.038 0.000 0.310 331 F C -0.352 175.182 175.800 -0.443 0.000 1.102 331 F CA -0.788 56.958 58.000 -0.423 0.000 0.952 331 F CB 2.074 40.638 39.000 -0.727 0.000 1.326 331 F HN 0.379 nan 8.300 nan 0.000 0.456 332 E N 1.282 121.481 120.200 -0.001 0.000 2.287 332 E HA 0.645 4.972 4.350 -0.038 0.000 0.274 332 E C -1.985 174.665 176.600 0.082 0.000 0.896 332 E CA -0.380 56.035 56.400 0.025 0.000 0.788 332 E CB 1.531 31.263 29.700 0.054 0.000 1.244 332 E HN 0.743 nan 8.360 nan 0.000 0.408 333 C N 3.179 122.545 119.300 0.111 0.000 2.614 333 C HA 0.314 4.751 4.460 -0.038 0.000 0.320 333 C C 1.176 176.237 174.990 0.119 0.000 1.200 333 C CA -0.570 58.519 59.018 0.119 0.000 1.700 333 C CB 1.788 29.628 27.740 0.167 0.000 2.275 333 C HN 0.863 nan 8.230 nan 0.000 0.492 334 Q N 0.538 120.398 119.800 0.100 0.000 2.389 334 Q HA 0.105 4.423 4.340 -0.038 0.000 0.204 334 Q C -0.062 175.999 176.000 0.101 0.000 0.944 334 Q CA 0.811 56.666 55.803 0.087 0.000 0.908 334 Q CB 0.178 28.953 28.738 0.063 0.000 1.002 334 Q HN 0.566 nan 8.270 nan 0.000 0.493 335 I N 1.613 122.267 120.570 0.139 0.000 2.306 335 I HA 0.111 4.258 4.170 -0.038 0.000 0.288 335 I C 0.708 176.950 176.117 0.210 0.000 1.036 335 I CA -0.057 61.345 61.300 0.171 0.000 1.221 335 I CB 1.230 39.347 38.000 0.196 0.000 1.385 335 I HN 0.019 nan 8.210 nan 0.000 0.472 336 K N 3.742 124.231 120.400 0.149 0.000 2.305 336 K HA 0.050 4.347 4.320 -0.038 0.000 0.199 336 K C 0.444 177.119 176.600 0.126 0.000 1.047 336 K CA 0.636 56.996 56.287 0.121 0.000 0.976 336 K CB 0.609 33.166 32.500 0.095 0.000 0.765 336 K HN 0.599 nan 8.250 nan 0.000 0.474 337 E N 0.463 120.758 120.200 0.159 0.000 2.388 337 E HA 0.276 4.603 4.350 -0.038 0.000 0.289 337 E C -1.876 174.820 176.600 0.160 0.000 0.944 337 E CA -0.406 56.096 56.400 0.169 0.000 0.792 337 E CB 1.356 31.122 29.700 0.109 0.000 1.239 337 E HN 0.009 nan 8.360 nan 0.000 0.412 338 I N 2.423 123.104 120.570 0.186 0.000 2.910 338 I HA 0.472 4.620 4.170 -0.038 0.000 0.310 338 I C 0.132 176.300 176.117 0.085 0.000 1.043 338 I CA -0.623 60.733 61.300 0.094 0.000 1.053 338 I CB 1.857 39.857 38.000 -0.000 0.000 1.242 338 I HN 0.773 nan 8.210 nan 0.000 0.452 339 S N 3.859 119.590 115.700 0.053 0.000 2.596 339 S HA 0.138 4.586 4.470 -0.038 0.000 0.260 339 S C 0.881 175.530 174.600 0.081 0.000 1.336 339 S CA -0.148 58.083 58.200 0.051 0.000 0.993 339 S CB 1.129 64.342 63.200 0.023 0.000 0.923 339 S HN 0.783 nan 8.310 nan 0.000 0.567 340 R N 0.174 120.717 120.500 0.072 0.000 2.100 340 R HA 0.117 4.434 4.340 -0.038 0.000 0.220 340 R C 0.720 177.098 176.300 0.130 0.000 1.091 340 R CA 0.982 57.140 56.100 0.096 0.000 0.986 340 R CB -0.566 29.779 30.300 0.074 0.000 0.888 340 R HN 0.747 nan 8.270 nan 0.000 0.444 341 V N -0.705 119.246 119.914 0.062 0.000 2.904 341 V HA 0.581 4.679 4.120 -0.038 0.000 0.305 341 V C -0.368 175.843 176.094 0.195 0.000 1.067 341 V CA -0.811 61.500 62.300 0.018 0.000 1.044 341 V CB 1.024 32.739 31.823 -0.181 0.000 1.050 341 V HN 0.235 nan 8.190 nan 0.000 0.475 342 F N 0.256 120.287 119.950 0.135 0.000 2.741 342 F HA 0.803 5.307 4.527 -0.038 0.000 0.311 342 F C -0.735 175.233 175.800 0.281 0.000 1.149 342 F CA -1.580 56.514 58.000 0.158 0.000 0.930 342 F CB 1.457 40.498 39.000 0.069 0.000 1.312 342 F HN 0.786 nan 8.300 nan 0.000 0.450 343 R N 1.596 122.393 120.500 0.494 0.000 2.407 343 R HA 0.718 5.035 4.340 -0.038 0.000 0.303 343 R C -1.117 175.500 176.300 0.529 0.000 0.981 343 R CA -0.923 55.414 56.100 0.395 0.000 0.905 343 R CB 2.273 32.773 30.300 0.333 0.000 1.099 343 R HN 0.930 nan 8.270 nan 0.000 0.459 344 R N 3.692 124.441 120.500 0.415 0.000 2.393 344 R HA 0.251 4.568 4.340 -0.038 0.000 0.315 344 R C -0.418 176.002 176.300 0.199 0.000 0.952 344 R CA -0.656 55.664 56.100 0.367 0.000 0.842 344 R CB 1.555 32.050 30.300 0.325 0.000 1.163 344 R HN 0.784 nan 8.270 nan 0.000 0.450 345 M N 3.815 123.380 119.600 -0.057 0.000 2.252 345 M HA 0.175 4.632 4.480 -0.038 0.000 0.348 345 M C -0.146 175.750 176.300 -0.674 0.000 1.334 345 M CA 0.752 55.578 55.300 -0.790 0.000 1.071 345 M CB 0.638 32.806 32.600 -0.721 0.000 1.763 345 M HN 0.860 nan 8.290 nan 0.000 0.452 346 G N 4.940 113.124 108.800 -1.026 0.000 2.887 346 G HA2 0.730 4.667 3.960 -0.038 0.000 0.277 346 G HA3 0.730 4.667 3.960 -0.038 0.000 0.277 346 G C -2.978 171.414 174.900 -0.846 0.000 1.346 346 G CA -1.127 43.204 45.100 -1.280 0.000 1.058 346 G HN 0.530 nan 8.290 nan 0.000 0.535 347 P HA 0.129 nan 4.420 nan 0.000 0.273 347 P C -0.753 176.439 177.300 -0.180 0.000 1.250 347 P CA -0.127 62.757 63.100 -0.359 0.000 0.793 347 P CB 0.875 32.404 31.700 -0.284 0.000 1.011 348 Q N -0.038 119.688 119.800 -0.123 0.000 2.299 348 Q HA 0.131 4.448 4.340 -0.038 0.000 0.246 348 Q C 1.150 177.172 176.000 0.037 0.000 0.935 348 Q CA -0.263 55.506 55.803 -0.056 0.000 0.887 348 Q CB 0.307 28.960 28.738 -0.142 0.000 1.223 348 Q HN 0.483 nan 8.270 nan 0.000 0.439 349 F N 1.218 121.226 119.950 0.097 0.000 2.287 349 F HA -0.234 4.270 4.527 -0.038 0.000 0.301 349 F C 1.231 177.110 175.800 0.131 0.000 1.069 349 F CA 1.100 59.218 58.000 0.198 0.000 1.372 349 F CB -0.196 38.842 39.000 0.063 0.000 1.056 349 F HN 0.468 nan 8.300 nan 0.000 0.523 350 E N 1.372 121.109 120.200 -0.772 0.000 2.026 350 E HA -0.231 4.097 4.350 -0.038 0.000 0.206 350 E C 0.537 177.011 176.600 -0.209 0.000 1.028 350 E CA 1.708 57.739 56.400 -0.615 0.000 0.845 350 E CB -1.237 28.142 29.700 -0.535 0.000 0.772 350 E HN 0.675 nan 8.360 nan 0.000 0.462 351 D N 1.387 121.699 120.400 -0.146 0.000 2.352 351 D HA -0.028 4.589 4.640 -0.038 0.000 0.245 351 D C 0.823 177.100 176.300 -0.039 0.000 1.224 351 D CA -0.027 53.925 54.000 -0.080 0.000 0.879 351 D CB 0.812 41.561 40.800 -0.084 0.000 1.057 351 D HN 0.312 nan 8.370 nan 0.000 0.491 352 E N 3.045 123.238 120.200 -0.012 0.000 2.204 352 E HA -0.254 4.074 4.350 -0.038 0.000 0.194 352 E C 1.772 178.354 176.600 -0.029 0.000 0.989 352 E CA 0.224 56.624 56.400 0.000 0.000 0.824 352 E CB -0.057 29.657 29.700 0.024 0.000 0.756 352 E HN 0.366 nan 8.360 nan 0.000 0.477 353 R N 1.082 121.563 120.500 -0.032 0.000 2.094 353 R HA -0.135 4.182 4.340 -0.038 0.000 0.239 353 R C 2.072 178.346 176.300 -0.044 0.000 1.137 353 R CA 2.217 58.296 56.100 -0.035 0.000 0.943 353 R CB -0.147 30.134 30.300 -0.033 0.000 0.850 353 R HN 0.226 nan 8.270 nan 0.000 0.433 354 N N -0.453 118.215 118.700 -0.054 0.000 2.354 354 N HA -0.090 4.627 4.740 -0.038 0.000 0.179 354 N C 1.679 177.147 175.510 -0.071 0.000 1.021 354 N CA 1.022 54.037 53.050 -0.059 0.000 0.887 354 N CB 0.110 38.549 38.487 -0.080 0.000 0.974 354 N HN 0.079 nan 8.380 nan 0.000 0.437 355 V N 2.106 121.958 119.914 -0.104 0.000 2.295 355 V HA -0.234 3.863 4.120 -0.038 0.000 0.246 355 V C 2.238 178.222 176.094 -0.184 0.000 1.049 355 V CA 1.558 63.735 62.300 -0.204 0.000 1.024 355 V CB -0.327 31.370 31.823 -0.210 0.000 0.648 355 V HN 0.286 nan 8.190 nan 0.000 0.447 356 K N 0.139 120.465 120.400 -0.123 0.000 1.991 356 K HA -0.213 4.084 4.320 -0.038 0.000 0.212 356 K C 2.227 178.777 176.600 -0.083 0.000 1.049 356 K CA 1.644 57.866 56.287 -0.108 0.000 0.932 356 K CB -0.342 32.117 32.500 -0.069 0.000 0.717 356 K HN 0.374 nan 8.250 nan 0.000 0.441 357 K N 0.066 120.439 120.400 -0.045 0.000 2.160 357 K HA -0.191 4.106 4.320 -0.038 0.000 0.206 357 K C 2.047 178.645 176.600 -0.003 0.000 1.047 357 K CA 1.373 57.645 56.287 -0.025 0.000 0.930 357 K CB -0.244 32.252 32.500 -0.007 0.000 0.720 357 K HN 0.107 nan 8.250 nan 0.000 0.450 358 F N 1.246 121.092 119.950 -0.173 0.000 2.206 358 F HA -0.046 4.458 4.527 -0.038 0.000 0.298 358 F C 1.633 177.310 175.800 -0.205 0.000 1.090 358 F CA 1.048 58.936 58.000 -0.187 0.000 1.323 358 F CB 0.055 38.912 39.000 -0.238 0.000 1.028 358 F HN -0.128 nan 8.300 nan 0.000 0.492 359 L N -0.298 120.769 121.223 -0.260 0.000 2.509 359 L HA -0.020 4.298 4.340 -0.038 0.000 0.222 359 L C 2.406 179.138 176.870 -0.229 0.000 1.123 359 L CA 0.869 55.509 54.840 -0.334 0.000 0.856 359 L CB -0.726 41.128 42.059 -0.341 0.000 0.985 359 L HN 0.237 nan 8.230 nan 0.000 0.456 360 S N -0.933 114.664 115.700 -0.172 0.000 2.474 360 S HA -0.021 4.426 4.470 -0.038 0.000 0.235 360 S C 1.229 175.754 174.600 -0.125 0.000 0.997 360 S CA 0.032 58.159 58.200 -0.121 0.000 0.949 360 S CB -0.128 63.021 63.200 -0.085 0.000 0.766 360 S HN 0.186 nan 8.310 nan 0.000 0.517 361 R N 3.151 123.546 120.500 -0.175 0.000 2.590 361 R HA 0.222 4.539 4.340 -0.038 0.000 0.274 361 R C -0.820 175.396 176.300 -0.140 0.000 1.061 361 R CA -0.110 55.895 56.100 -0.160 0.000 1.081 361 R CB -0.317 29.857 30.300 -0.210 0.000 0.984 361 R HN 0.493 nan 8.270 nan 0.000 0.448 362 N N 2.794 121.435 118.700 -0.099 0.000 2.400 362 N HA 0.130 4.847 4.740 -0.038 0.000 0.267 362 N C -0.502 174.958 175.510 -0.083 0.000 1.208 362 N CA 0.044 53.046 53.050 -0.080 0.000 0.951 362 N CB 0.363 38.815 38.487 -0.059 0.000 1.227 362 N HN 0.172 nan 8.380 nan 0.000 0.488 363 R N 0.806 121.255 120.500 -0.084 0.000 2.750 363 R HA 0.600 4.917 4.340 -0.038 0.000 0.281 363 R C 0.354 176.610 176.300 -0.075 0.000 0.972 363 R CA -0.924 55.138 56.100 -0.063 0.000 0.912 363 R CB 1.496 31.763 30.300 -0.054 0.000 1.187 363 R HN 0.495 nan 8.270 nan 0.000 0.464 364 A N 1.371 124.130 122.820 -0.102 0.000 2.119 364 A HA 0.040 4.338 4.320 -0.038 0.000 0.217 364 A C 0.763 178.016 177.584 -0.551 0.000 1.153 364 A CA 1.092 52.934 52.037 -0.326 0.000 0.692 364 A CB -0.130 18.628 19.000 -0.404 0.000 0.799 364 A HN 0.666 nan 8.150 nan 0.000 0.458 365 F N -2.294 117.699 119.950 0.071 0.000 2.767 365 F HA 0.374 4.878 4.527 -0.038 0.000 0.323 365 F C 0.459 176.385 175.800 0.210 0.000 1.091 365 F CA -0.013 58.070 58.000 0.138 0.000 1.192 365 F CB 0.796 39.907 39.000 0.186 0.000 1.056 365 F HN 0.102 nan 8.300 nan 0.000 0.571 366 R N 1.806 122.480 120.500 0.292 0.000 1.592 366 R HA -0.106 4.211 4.340 -0.038 0.000 0.402 366 R C -3.126 173.406 176.300 0.386 0.000 1.261 366 R CA -0.389 55.873 56.100 0.269 0.000 0.987 366 R CB -1.657 28.795 30.300 0.252 0.000 3.043 366 R HN 0.079 nan 8.270 nan 0.000 0.493 367 P HA 0.330 nan 4.420 nan 0.000 0.273 367 P C -0.376 177.258 177.300 0.558 0.000 1.250 367 P CA -0.024 63.292 63.100 0.360 0.000 0.793 367 P CB 0.253 32.129 31.700 0.293 0.000 1.011 368 F N -1.970 118.185 119.950 0.343 0.000 2.692 368 F HA 0.698 5.202 4.527 -0.038 0.000 0.320 368 F C -0.802 174.966 175.800 -0.052 0.000 1.123 368 F CA -1.637 56.438 58.000 0.125 0.000 0.961 368 F CB 0.544 39.566 39.000 0.037 0.000 1.383 368 F HN 0.019 nan 8.300 nan 0.000 0.483 369 I N 0.990 121.436 120.570 -0.207 0.000 2.460 369 I HA 0.492 4.639 4.170 -0.038 0.000 0.298 369 I C -0.929 175.207 176.117 0.031 0.000 0.989 369 I CA -0.512 60.565 61.300 -0.372 0.000 1.173 369 I CB 1.919 39.534 38.000 -0.640 0.000 1.338 369 I HN 0.771 nan 8.210 nan 0.000 0.456 370 E N 6.072 126.336 120.200 0.106 0.000 2.307 370 E HA 0.222 4.549 4.350 -0.038 0.000 0.280 370 E C -1.021 175.671 176.600 0.153 0.000 0.900 370 E CA -0.585 55.890 56.400 0.126 0.000 0.790 370 E CB 0.933 30.666 29.700 0.055 0.000 1.261 370 E HN 0.629 nan 8.360 nan 0.000 0.405 371 N N 3.255 121.997 118.700 0.070 0.000 2.705 371 N HA -0.254 4.463 4.740 -0.038 0.000 0.255 371 N C 0.605 176.184 175.510 0.114 0.000 1.008 371 N CA 1.677 54.775 53.050 0.080 0.000 0.742 371 N CB -1.169 37.374 38.487 0.095 0.000 0.906 371 N HN 1.025 nan 8.380 nan 0.000 0.541 372 G N -0.866 107.983 108.800 0.082 0.000 2.199 372 G HA2 -0.352 3.585 3.960 -0.038 0.000 0.254 372 G HA3 -0.352 3.585 3.960 -0.038 0.000 0.254 372 G C 0.053 175.095 174.900 0.237 0.000 0.982 372 G CA 0.731 45.956 45.100 0.208 0.000 0.632 372 G HN 0.877 nan 8.290 nan 0.000 0.529 373 R N -1.403 119.157 120.500 0.100 0.000 2.808 373 R HA 0.639 4.956 4.340 -0.038 0.000 0.272 373 R C -0.820 175.396 176.300 -0.140 0.000 0.995 373 R CA -1.326 54.763 56.100 -0.018 0.000 0.917 373 R CB 0.945 31.167 30.300 -0.131 0.000 1.217 373 R HN 0.102 nan 8.270 nan 0.000 0.471 374 W N 0.663 121.802 121.300 -0.268 0.000 2.251 374 W HA 0.349 4.986 4.660 -0.038 0.000 0.329 374 W C -0.654 175.494 176.519 -0.618 0.000 1.234 374 W CA 0.329 57.503 57.345 -0.284 0.000 1.228 374 W CB 0.741 30.083 29.460 -0.196 0.000 1.135 374 W HN 0.432 nan 8.180 nan 0.000 0.576 375 W N 1.300 122.442 121.300 -0.263 0.000 3.033 375 W HA 0.678 5.316 4.660 -0.038 0.000 0.336 375 W C -0.627 175.689 176.519 -0.338 0.000 1.173 375 W CA -1.136 55.944 57.345 -0.442 0.000 1.185 375 W CB 1.230 30.110 29.460 -0.966 0.000 1.425 375 W HN 0.423 nan 8.180 nan 0.000 0.536 376 A N 1.782 124.695 122.820 0.154 0.000 2.401 376 A HA 0.854 5.151 4.320 -0.038 0.000 0.310 376 A C -1.799 175.783 177.584 -0.004 0.000 1.075 376 A CA -0.786 51.283 52.037 0.053 0.000 0.746 376 A CB 0.765 19.764 19.000 -0.001 0.000 1.277 376 A HN 0.526 nan 8.150 nan 0.000 0.425 377 F N 1.090 121.155 119.950 0.191 0.000 2.411 377 F HA 0.483 4.987 4.527 -0.038 0.000 0.355 377 F C 0.761 176.489 175.800 -0.121 0.000 1.117 377 F CA 0.143 58.172 58.000 0.048 0.000 1.139 377 F CB 1.355 40.396 39.000 0.068 0.000 1.120 377 F HN 0.679 nan 8.300 nan 0.000 0.493 378 E N 2.289 122.295 120.200 -0.323 0.000 2.299 378 E HA 0.556 4.883 4.350 -0.038 0.000 0.260 378 E C -0.992 175.257 176.600 -0.586 0.000 0.944 378 E CA -0.725 55.336 56.400 -0.566 0.000 0.815 378 E CB 1.214 30.328 29.700 -0.977 0.000 1.252 378 E HN 0.283 nan 8.360 nan 0.000 0.418 379 M N 1.751 121.203 119.600 -0.246 0.000 2.181 379 M HA 0.430 4.887 4.480 -0.038 0.000 0.323 379 M C -0.407 175.981 176.300 0.146 0.000 1.004 379 M CA -0.407 54.883 55.300 -0.016 0.000 0.941 379 M CB 1.364 33.991 32.600 0.046 0.000 1.579 379 M HN 0.391 nan 8.290 nan 0.000 0.427 380 R N 1.461 122.106 120.500 0.242 0.000 2.641 380 R HA 0.192 4.509 4.340 -0.038 0.000 0.269 380 R C 0.931 177.189 176.300 -0.070 0.000 1.074 380 R CA -0.317 55.838 56.100 0.091 0.000 1.133 380 R CB 1.173 31.464 30.300 -0.014 0.000 1.029 380 R HN 0.437 nan 8.270 nan 0.000 0.488 381 K N 1.561 121.791 120.400 -0.283 0.000 2.400 381 K HA 0.088 4.386 4.320 -0.038 0.000 0.194 381 K C 0.022 176.602 176.600 -0.033 0.000 1.033 381 K CA 0.665 56.871 56.287 -0.135 0.000 1.021 381 K CB 0.218 32.687 32.500 -0.051 0.000 0.808 381 K HN 0.380 nan 8.250 nan 0.000 0.505 382 F N -2.076 117.980 119.950 0.175 0.000 2.645 382 F HA 0.356 4.861 4.527 -0.038 0.000 0.310 382 F C 0.470 176.396 175.800 0.209 0.000 1.102 382 F CA -1.194 56.909 58.000 0.171 0.000 0.952 382 F CB 0.866 39.973 39.000 0.179 0.000 1.326 382 F HN -0.179 nan 8.300 nan 0.000 0.456 383 T N -2.820 112.001 114.554 0.446 0.000 3.058 383 T HA 0.374 4.701 4.350 -0.038 0.000 0.278 383 T C 0.020 174.966 174.700 0.410 0.000 0.974 383 T CA 0.522 62.851 62.100 0.382 0.000 0.893 383 T CB -0.504 68.492 68.868 0.213 0.000 1.138 383 T HN 1.124 nan 8.240 nan 0.000 0.529 384 T N -1.488 113.225 114.554 0.266 0.000 2.903 384 T HA 0.599 4.926 4.350 -0.038 0.000 0.299 384 T C -2.596 171.706 174.700 -0.664 0.000 1.093 384 T CA -1.747 60.321 62.100 -0.053 0.000 1.002 384 T CB 2.137 70.956 68.868 -0.081 0.000 1.127 384 T HN -0.338 nan 8.240 nan 0.000 0.488 385 P HA -0.080 nan 4.420 nan 0.000 0.215 385 P C 1.141 177.868 177.300 -0.956 0.000 1.157 385 P CA 1.232 63.568 63.100 -1.274 0.000 0.874 385 P CB 0.105 31.452 31.700 -0.588 0.000 0.790 386 E N -0.122 119.511 120.200 -0.946 0.000 2.058 386 E HA -0.202 4.125 4.350 -0.038 0.000 0.194 386 E C 1.995 178.323 176.600 -0.454 0.000 0.997 386 E CA 1.320 57.224 56.400 -0.826 0.000 0.801 386 E CB -0.800 28.541 29.700 -0.597 0.000 0.746 386 E HN 0.395 nan 8.360 nan 0.000 0.450 387 E N -0.134 119.865 120.200 -0.334 0.000 2.085 387 E HA -0.162 4.165 4.350 -0.038 0.000 0.194 387 E C 2.187 178.585 176.600 -0.336 0.000 0.994 387 E CA 1.032 57.322 56.400 -0.183 0.000 0.801 387 E CB -0.315 29.385 29.700 -0.000 0.000 0.743 387 E HN 0.387 nan 8.360 nan 0.000 0.453 388 G N 0.688 109.119 108.800 -0.615 0.000 2.404 388 G HA2 -0.227 3.711 3.960 -0.038 0.000 0.215 388 G HA3 -0.227 3.711 3.960 -0.038 0.000 0.215 388 G C 1.739 176.393 174.900 -0.411 0.000 1.174 388 G CA 0.734 45.298 45.100 -0.894 0.000 0.780 388 G HN 0.127 nan 8.290 nan 0.000 0.537 389 V N 0.919 120.647 119.914 -0.310 0.000 2.343 389 V HA -0.165 3.932 4.120 -0.038 0.000 0.247 389 V C 2.789 178.773 176.094 -0.184 0.000 1.051 389 V CA 2.051 64.196 62.300 -0.258 0.000 1.036 389 V CB -0.499 31.222 31.823 -0.169 0.000 0.654 389 V HN 0.395 nan 8.190 nan 0.000 0.451 390 R N -0.023 120.414 120.500 -0.106 0.000 2.103 390 R HA -0.213 4.104 4.340 -0.038 0.000 0.242 390 R C 2.593 178.946 176.300 0.089 0.000 1.142 390 R CA 2.112 58.272 56.100 0.100 0.000 0.960 390 R CB -0.432 29.900 30.300 0.053 0.000 0.858 390 R HN 0.514 nan 8.270 nan 0.000 0.439 391 S N -0.493 115.184 115.700 -0.039 0.000 2.338 391 S HA -0.199 4.248 4.470 -0.038 0.000 0.218 391 S C 1.859 176.443 174.600 -0.027 0.000 1.032 391 S CA 1.176 59.384 58.200 0.015 0.000 0.999 391 S CB -0.579 62.654 63.200 0.056 0.000 0.905 391 S HN 0.550 nan 8.310 nan 0.000 0.439 392 Y N 2.161 122.219 120.300 -0.403 0.000 2.128 392 Y HA -0.111 4.417 4.550 -0.038 0.000 0.284 392 Y C 2.444 178.180 175.900 -0.274 0.000 1.154 392 Y CA 1.639 59.412 58.100 -0.545 0.000 1.149 392 Y CB -0.964 36.679 38.460 -1.362 0.000 0.976 392 Y HN 0.329 nan 8.280 nan 0.000 0.505 393 A N -1.224 121.421 122.820 -0.291 0.000 2.015 393 A HA -0.131 4.166 4.320 -0.038 0.000 0.219 393 A C 2.359 179.836 177.584 -0.178 0.000 1.163 393 A CA 1.825 53.609 52.037 -0.422 0.000 0.646 393 A CB -0.894 17.597 19.000 -0.849 0.000 0.806 393 A HN 0.490 nan 8.150 nan 0.000 0.448 394 S N -1.502 114.244 115.700 0.077 0.000 2.414 394 S HA -0.075 4.372 4.470 -0.038 0.000 0.227 394 S C 2.054 176.788 174.600 0.224 0.000 1.022 394 S CA 1.608 59.965 58.200 0.261 0.000 0.958 394 S CB -0.164 63.183 63.200 0.245 0.000 0.797 394 S HN 0.752 nan 8.310 nan 0.000 0.493 395 T N 0.104 114.713 114.554 0.092 0.000 3.040 395 T HA 0.078 4.405 4.350 -0.038 0.000 0.252 395 T C 0.728 175.265 174.700 -0.272 0.000 1.064 395 T CA 0.243 62.351 62.100 0.013 0.000 1.110 395 T CB -0.108 68.775 68.868 0.025 0.000 0.921 395 T HN 0.432 nan 8.240 nan 0.000 0.480 396 H N 0.768 119.565 119.070 -0.455 0.000 2.472 396 H HA 0.163 4.697 4.556 -0.038 0.000 0.287 396 H C 1.287 176.251 175.328 -0.608 0.000 1.112 396 H CA -0.404 55.247 56.048 -0.661 0.000 1.021 396 H CB -0.090 29.009 29.762 -1.104 0.000 1.635 396 H HN 0.644 nan 8.280 nan 0.000 0.559 397 W N 0.121 121.278 121.300 -0.238 0.000 2.374 397 W HA -0.152 4.485 4.660 -0.038 0.000 0.288 397 W C 1.315 177.743 176.519 -0.151 0.000 1.218 397 W CA 0.475 57.688 57.345 -0.220 0.000 1.245 397 W CB -0.941 28.420 29.460 -0.164 0.000 1.126 397 W HN 0.294 nan 8.180 nan 0.000 0.545 398 H N 0.865 119.125 119.070 -1.349 0.000 2.545 398 H HA -0.092 4.442 4.556 -0.038 0.000 0.282 398 H C 1.021 176.074 175.328 -0.459 0.000 1.020 398 H CA 1.743 57.139 56.048 -1.085 0.000 1.243 398 H CB 0.061 28.990 29.762 -1.390 0.000 1.377 398 H HN 0.089 nan 8.280 nan 0.000 0.581 399 T N 0.253 114.582 114.554 -0.375 0.000 3.134 399 T HA 0.204 4.532 4.350 -0.038 0.000 0.260 399 T C 1.039 175.643 174.700 -0.161 0.000 1.027 399 T CA -0.369 61.594 62.100 -0.229 0.000 0.913 399 T CB -0.236 68.578 68.868 -0.089 0.000 1.046 399 T HN 0.261 nan 8.240 nan 0.000 0.553 400 L N 1.596 122.711 121.223 -0.180 0.000 2.912 400 L HA 0.483 4.800 4.340 -0.038 0.000 0.240 400 L C 0.882 177.669 176.870 -0.138 0.000 1.262 400 L CA -0.473 54.291 54.840 -0.128 0.000 1.058 400 L CB -0.416 41.551 42.059 -0.153 0.000 1.383 400 L HN 0.370 nan 8.230 nan 0.000 0.512 401 G N 0.804 109.512 108.800 -0.153 0.000 3.190 401 G HA2 -0.223 3.714 3.960 -0.038 0.000 0.686 401 G HA3 -0.223 3.714 3.960 -0.038 0.000 0.686 401 G C 0.262 175.081 174.900 -0.134 0.000 1.033 401 G CA -0.105 44.914 45.100 -0.136 0.000 0.797 401 G HN 0.255 nan 8.290 nan 0.000 0.567 402 K N 1.503 121.825 120.400 -0.130 0.000 2.013 402 K HA -0.226 4.071 4.320 -0.038 0.000 0.225 402 K C 2.233 178.818 176.600 -0.025 0.000 1.056 402 K CA 2.955 59.187 56.287 -0.092 0.000 0.971 402 K CB -0.325 32.139 32.500 -0.061 0.000 0.731 402 K HN 0.575 nan 8.250 nan 0.000 0.450 403 N N -0.481 118.206 118.700 -0.022 0.000 2.290 403 N HA -0.080 4.638 4.740 -0.038 0.000 0.179 403 N C 1.865 177.384 175.510 0.015 0.000 1.016 403 N CA 1.313 54.367 53.050 0.006 0.000 0.871 403 N CB -0.109 38.379 38.487 0.001 0.000 0.987 403 N HN 0.033 nan 8.380 nan 0.000 0.431 404 V N 1.490 121.397 119.914 -0.013 0.000 2.343 404 V HA -0.149 3.948 4.120 -0.038 0.000 0.247 404 V C 2.499 178.492 176.094 -0.169 0.000 1.051 404 V CA 2.085 64.361 62.300 -0.040 0.000 1.036 404 V CB -1.096 30.686 31.823 -0.068 0.000 0.654 404 V HN 0.336 nan 8.190 nan 0.000 0.451 405 G N -0.553 108.200 108.800 -0.079 0.000 2.414 405 G HA2 -0.229 3.709 3.960 -0.038 0.000 0.215 405 G HA3 -0.229 3.709 3.960 -0.038 0.000 0.215 405 G C 1.423 176.435 174.900 0.187 0.000 1.188 405 G CA 0.808 45.938 45.100 0.050 0.000 0.783 405 G HN 0.554 nan 8.290 nan 0.000 0.537 406 E N 0.192 120.492 120.200 0.167 0.000 2.160 406 E HA -0.126 4.201 4.350 -0.038 0.000 0.195 406 E C 2.628 179.179 176.600 -0.082 0.000 0.991 406 E CA 1.076 57.487 56.400 0.019 0.000 0.810 406 E CB -0.095 29.640 29.700 0.058 0.000 0.742 406 E HN 0.408 nan 8.360 nan 0.000 0.466 407 S N 0.335 116.026 115.700 -0.015 0.000 2.371 407 S HA -0.058 4.389 4.470 -0.038 0.000 0.224 407 S C 1.921 176.528 174.600 0.013 0.000 1.029 407 S CA 0.529 58.758 58.200 0.048 0.000 0.978 407 S CB -0.054 63.260 63.200 0.189 0.000 0.833 407 S HN 0.183 nan 8.310 nan 0.000 0.466 408 I N 1.391 121.869 120.570 -0.153 0.000 2.493 408 I HA -0.124 4.024 4.170 -0.038 0.000 0.254 408 I C 2.737 178.842 176.117 -0.020 0.000 1.160 408 I CA 0.941 62.137 61.300 -0.174 0.000 1.445 408 I CB -0.291 37.428 38.000 -0.467 0.000 1.086 408 I HN 0.335 nan 8.210 nan 0.000 0.433 409 R N 1.708 122.082 120.500 -0.209 0.000 2.075 409 R HA -0.200 4.118 4.340 -0.038 0.000 0.232 409 R C 2.015 178.150 176.300 -0.275 0.000 1.126 409 R CA 1.951 57.741 56.100 -0.518 0.000 0.963 409 R CB -0.156 29.370 30.300 -1.290 0.000 0.858 409 R HN 0.535 nan 8.270 nan 0.000 0.435 410 E N -1.533 118.575 120.200 -0.154 0.000 2.358 410 E HA -0.123 4.204 4.350 -0.038 0.000 0.195 410 E C -0.261 176.414 176.600 0.124 0.000 1.010 410 E CA 0.366 56.742 56.400 -0.040 0.000 0.856 410 E CB 0.054 29.742 29.700 -0.019 0.000 0.795 410 E HN 0.429 nan 8.360 nan 0.000 0.504 411 Y N -0.205 120.107 120.300 0.019 0.000 2.554 411 Y HA 0.357 4.884 4.550 -0.038 0.000 0.338 411 Y C -2.091 173.941 175.900 0.219 0.000 1.247 411 Y CA -1.505 56.624 58.100 0.048 0.000 1.255 411 Y CB 0.782 39.266 38.460 0.040 0.000 1.346 411 Y HN 0.040 nan 8.280 nan 0.000 0.481 412 F N 3.341 122.744 119.950 -0.911 0.000 2.769 412 F HA 0.727 5.231 4.527 -0.038 0.000 0.313 412 F C -2.230 173.290 175.800 -0.467 0.000 1.146 412 F CA -0.491 57.011 58.000 -0.829 0.000 0.934 412 F CB 1.267 40.074 39.000 -0.321 0.000 1.283 412 F HN 0.619 nan 8.300 nan 0.000 0.443 413 E N 2.263 122.393 120.200 -0.116 0.000 2.413 413 E HA 0.669 4.996 4.350 -0.038 0.000 0.277 413 E C -1.905 174.810 176.600 0.192 0.000 0.958 413 E CA -1.127 55.244 56.400 -0.048 0.000 0.779 413 E CB 3.013 32.702 29.700 -0.018 0.000 1.278 413 E HN 0.730 nan 8.360 nan 0.000 0.456 414 I N 2.409 123.069 120.570 0.151 0.000 2.330 414 I HA 0.301 4.448 4.170 -0.038 0.000 0.289 414 I C -0.441 175.744 176.117 0.113 0.000 1.001 414 I CA -0.974 60.432 61.300 0.177 0.000 1.193 414 I CB 0.780 38.846 38.000 0.110 0.000 1.345 414 I HN 0.418 nan 8.210 nan 0.000 0.461 415 I N 5.532 126.190 120.570 0.146 0.000 2.437 415 I HA 0.482 4.629 4.170 -0.038 0.000 0.298 415 I C 0.380 176.544 176.117 0.079 0.000 0.984 415 I CA -0.046 61.303 61.300 0.082 0.000 1.214 415 I CB 1.639 39.681 38.000 0.070 0.000 1.365 415 I HN 0.643 nan 8.210 nan 0.000 0.469 416 S N 2.665 118.365 115.700 0.000 0.000 2.615 416 S HA 0.869 5.316 4.470 -0.038 0.000 0.269 416 S C -0.181 174.339 174.600 -0.133 0.000 1.161 416 S CA -0.117 58.059 58.200 -0.040 0.000 0.817 416 S CB 1.667 64.900 63.200 0.055 0.000 1.131 416 S HN 1.445 nan 8.310 nan 0.000 0.467 417 G N 1.476 110.164 108.800 -0.186 0.000 2.601 417 G HA2 -0.215 3.722 3.960 -0.038 0.000 0.252 417 G HA3 -0.215 3.722 3.960 -0.038 0.000 0.252 417 G C 0.468 175.244 174.900 -0.206 0.000 1.294 417 G CA 0.453 45.495 45.100 -0.096 0.000 0.912 417 G HN 0.944 nan 8.290 nan 0.000 0.574 418 E N 0.195 120.470 120.200 0.124 0.000 2.130 418 E HA -0.200 4.127 4.350 -0.038 0.000 0.196 418 E C 2.205 178.850 176.600 0.075 0.000 0.998 418 E CA 1.676 58.226 56.400 0.249 0.000 0.806 418 E CB -0.238 29.567 29.700 0.175 0.000 0.738 418 E HN 0.660 nan 8.360 nan 0.000 0.459 419 K N 0.603 120.995 120.400 -0.013 0.000 2.515 419 K HA -0.083 4.215 4.320 -0.038 0.000 0.196 419 K C 1.869 178.417 176.600 -0.087 0.000 1.038 419 K CA 0.248 56.519 56.287 -0.027 0.000 0.967 419 K CB 0.064 32.555 32.500 -0.015 0.000 0.780 419 K HN 0.047 nan 8.250 nan 0.000 0.483 420 L N -0.656 120.419 121.223 -0.247 0.000 2.357 420 L HA 0.225 4.542 4.340 -0.038 0.000 0.211 420 L C 1.038 177.720 176.870 -0.314 0.000 1.075 420 L CA 1.020 55.667 54.840 -0.321 0.000 0.830 420 L CB -0.057 41.716 42.059 -0.477 0.000 0.996 420 L HN 0.064 nan 8.230 nan 0.000 0.467 421 F N 0.008 119.957 119.950 -0.002 0.000 2.699 421 F HA 0.012 4.516 4.527 -0.038 0.000 0.298 421 F C 1.927 177.712 175.800 -0.024 0.000 1.154 421 F CA 0.503 58.492 58.000 -0.018 0.000 1.457 421 F CB -0.284 38.712 39.000 -0.006 0.000 1.106 421 F HN 0.029 nan 8.300 nan 0.000 0.585 422 K N -0.218 120.237 120.400 0.091 0.000 2.379 422 K HA 0.019 4.316 4.320 -0.038 0.000 0.194 422 K C 0.612 177.221 176.600 0.014 0.000 1.031 422 K CA 0.162 56.484 56.287 0.058 0.000 1.037 422 K CB 0.151 32.681 32.500 0.051 0.000 0.824 422 K HN 0.084 nan 8.250 nan 0.000 0.516 423 E N 1.632 121.810 120.200 -0.037 0.000 2.392 423 E HA 0.044 4.371 4.350 -0.038 0.000 0.256 423 E C -2.165 174.342 176.600 -0.155 0.000 1.145 423 E CA -1.886 54.449 56.400 -0.107 0.000 0.929 423 E CB 0.206 29.770 29.700 -0.226 0.000 0.998 423 E HN -0.012 nan 8.360 nan 0.000 0.442 424 P HA 0.061 nan 4.420 nan 0.000 0.214 424 P C 0.268 177.421 177.300 -0.246 0.000 1.826 424 P CA 0.154 63.166 63.100 -0.146 0.000 0.977 424 P CB -0.234 31.442 31.700 -0.040 0.000 1.930 425 V N -1.870 117.896 119.914 -0.245 0.000 3.372 425 V HA 0.070 4.167 4.120 -0.038 0.000 0.304 425 V C 1.830 177.865 176.094 -0.098 0.000 1.530 425 V CA 0.570 62.735 62.300 -0.225 0.000 1.080 425 V CB -0.583 31.024 31.823 -0.360 0.000 0.929 425 V HN 0.217 nan 8.190 nan 0.000 0.455 426 T N -0.860 113.668 114.554 -0.044 0.000 2.759 426 T HA -0.118 4.209 4.350 -0.038 0.000 0.269 426 T C 1.978 176.673 174.700 -0.009 0.000 1.042 426 T CA 2.118 64.223 62.100 0.009 0.000 1.140 426 T CB -0.476 68.406 68.868 0.025 0.000 0.864 426 T HN 0.950 nan 8.240 nan 0.000 0.455 427 A N 1.993 124.799 122.820 -0.023 0.000 1.877 427 A HA -0.060 4.237 4.320 -0.038 0.000 0.216 427 A C 2.301 179.863 177.584 -0.038 0.000 1.186 427 A CA 1.729 53.752 52.037 -0.023 0.000 0.620 427 A CB -0.740 18.248 19.000 -0.019 0.000 0.822 427 A HN 0.514 nan 8.150 nan 0.000 0.443 428 E N 0.176 120.343 120.200 -0.056 0.000 2.110 428 E HA -0.097 4.230 4.350 -0.038 0.000 0.193 428 E C 1.878 178.437 176.600 -0.068 0.000 0.988 428 E CA 0.855 57.207 56.400 -0.080 0.000 0.804 428 E CB -0.358 29.279 29.700 -0.106 0.000 0.745 428 E HN 0.640 nan 8.360 nan 0.000 0.458 429 L N -0.348 120.851 121.223 -0.041 0.000 2.093 429 L HA -0.186 4.131 4.340 -0.038 0.000 0.208 429 L C 2.207 179.075 176.870 -0.003 0.000 1.085 429 L CA 0.784 55.618 54.840 -0.010 0.000 0.755 429 L CB -0.326 41.763 42.059 0.049 0.000 0.904 429 L HN 0.287 nan 8.230 nan 0.000 0.435 430 C N -0.255 119.040 119.300 -0.008 0.000 2.453 430 C HA -0.145 4.293 4.460 -0.038 0.000 0.277 430 C C 2.766 177.744 174.990 -0.020 0.000 1.262 430 C CA 0.914 59.925 59.018 -0.012 0.000 1.718 430 C CB -0.557 27.174 27.740 -0.015 0.000 2.031 430 C HN 0.539 nan 8.230 nan 0.000 0.480 431 E N 1.017 121.198 120.200 -0.032 0.000 2.110 431 E HA -0.218 4.109 4.350 -0.038 0.000 0.193 431 E C 2.060 178.635 176.600 -0.042 0.000 0.988 431 E CA 1.352 57.728 56.400 -0.040 0.000 0.804 431 E CB -0.530 29.137 29.700 -0.055 0.000 0.745 431 E HN 0.626 nan 8.360 nan 0.000 0.458 432 M N -0.855 118.717 119.600 -0.046 0.000 2.319 432 M HA -0.020 4.437 4.480 -0.038 0.000 0.265 432 M C 1.345 177.637 176.300 -0.014 0.000 1.068 432 M CA 1.292 56.566 55.300 -0.042 0.000 1.118 432 M CB 0.129 32.696 32.600 -0.056 0.000 1.395 432 M HN 0.183 nan 8.290 nan 0.000 0.435 433 M N -1.221 118.376 119.600 -0.006 0.000 2.371 433 M HA 0.253 4.711 4.480 -0.038 0.000 0.246 433 M C 1.044 177.345 176.300 0.002 0.000 1.103 433 M CA 0.579 55.883 55.300 0.007 0.000 1.010 433 M CB 0.673 33.283 32.600 0.017 0.000 1.457 433 M HN 0.496 nan 8.290 nan 0.000 0.486 434 G N 1.654 110.449 108.800 -0.008 0.000 2.160 434 G HA2 -0.202 3.735 3.960 -0.038 0.000 0.251 434 G HA3 -0.202 3.735 3.960 -0.038 0.000 0.251 434 G C 0.045 174.940 174.900 -0.009 0.000 1.008 434 G CA -0.184 44.910 45.100 -0.009 0.000 0.724 434 G HN 0.320 nan 8.290 nan 0.000 0.514 435 V N 1.180 121.088 119.914 -0.010 0.000 2.673 435 V HA 0.336 4.434 4.120 -0.038 0.000 0.303 435 V C 1.077 177.163 176.094 -0.014 0.000 1.046 435 V CA 1.119 63.412 62.300 -0.013 0.000 1.126 435 V CB 0.839 32.652 31.823 -0.017 0.000 0.934 435 V HN 0.715 nan 8.190 nan 0.000 0.487 436 K N 2.827 123.219 120.400 -0.013 0.000 2.303 436 K HA 0.896 5.193 4.320 -0.038 0.000 0.233 436 K C -1.138 175.453 176.600 -0.015 0.000 1.046 436 K CA -0.900 55.380 56.287 -0.013 0.000 0.895 436 K CB 1.662 34.156 32.500 -0.009 0.000 1.220 436 K HN 0.546 nan 8.250 nan 0.000 0.470 437 D N 0.000 120.392 120.400 -0.013 0.000 6.856 437 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 437 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 437 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683