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 2c38_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 2.696 118.392 115.700 -0.006 0.000 2.508 2 S HA 0.915 5.385 4.470 -0.001 0.000 0.284 2 S C -0.781 173.816 174.600 -0.006 0.000 1.192 2 S CA 0.254 58.450 58.200 -0.007 0.000 1.070 2 S CB 0.970 64.166 63.200 -0.007 0.000 1.004 2 S HN 0.884 nan 8.310 nan 0.000 0.493 3 S N 2.745 118.441 115.700 -0.006 0.000 2.556 3 S HA 0.519 4.988 4.470 -0.001 0.000 0.271 3 S C -0.666 173.933 174.600 -0.003 0.000 1.135 3 S CA -0.944 57.254 58.200 -0.004 0.000 0.858 3 S CB 0.788 63.986 63.200 -0.004 0.000 1.114 3 S HN 0.656 nan 8.310 nan 0.000 0.468 4 T N 4.137 118.691 114.554 -0.000 0.000 2.866 4 T HA 0.225 4.574 4.350 -0.001 0.000 0.293 4 T C -2.207 172.495 174.700 0.003 0.000 1.005 4 T CA -0.200 61.902 62.100 0.003 0.000 1.162 4 T CB -0.607 68.264 68.868 0.004 0.000 0.968 4 T HN 0.574 nan 8.240 nan 0.000 0.530 5 P HA 0.118 nan 4.420 nan 0.000 0.266 5 P C 0.654 177.961 177.300 0.012 0.000 1.215 5 P CA -0.202 62.903 63.100 0.008 0.000 0.763 5 P CB 0.888 32.596 31.700 0.014 0.000 0.806 6 S N 3.374 119.079 115.700 0.010 0.000 2.421 6 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 6 S C 1.552 176.160 174.600 0.013 0.000 1.035 6 S CA 0.707 58.912 58.200 0.009 0.000 0.953 6 S CB -1.097 62.106 63.200 0.005 0.000 0.810 6 S HN 0.458 nan 8.310 nan 0.000 0.497 7 N N 2.981 121.691 118.700 0.016 0.000 2.094 7 N HA -0.227 4.513 4.740 -0.001 0.000 0.191 7 N C 0.670 176.200 175.510 0.032 0.000 1.023 7 N CA 1.327 54.390 53.050 0.022 0.000 0.857 7 N CB -1.222 37.283 38.487 0.030 0.000 1.013 7 N HN 0.656 nan 8.380 nan 0.000 0.426 8 Q N 0.113 119.943 119.800 0.050 0.000 2.469 8 Q HA 0.089 4.428 4.340 -0.001 0.000 0.279 8 Q C -0.676 175.355 176.000 0.052 0.000 1.097 8 Q CA 0.067 55.913 55.803 0.072 0.000 0.951 8 Q CB 0.042 28.820 28.738 0.066 0.000 1.297 8 Q HN 0.178 nan 8.270 nan 0.000 0.465 9 N N 0.292 119.034 118.700 0.071 0.000 2.439 9 N HA 0.241 4.981 4.740 -0.001 0.000 0.243 9 N C -0.705 174.829 175.510 0.039 0.000 1.088 9 N CA 0.239 53.318 53.050 0.048 0.000 0.940 9 N CB 0.481 39.003 38.487 0.059 0.000 1.180 9 N HN 0.750 nan 8.380 nan 0.000 0.505 10 I N 3.703 124.288 120.570 0.025 0.000 2.725 10 I HA 0.078 4.248 4.170 -0.001 0.000 0.296 10 I C 0.835 176.962 176.117 0.016 0.000 1.155 10 I CA -0.047 61.264 61.300 0.019 0.000 1.450 10 I CB -1.157 36.851 38.000 0.013 0.000 1.478 10 I HN 0.578 nan 8.210 nan 0.000 0.642 11 I N 8.115 128.696 120.570 0.018 0.000 2.379 11 I HA 0.441 4.610 4.170 -0.001 0.000 0.290 11 I C -1.527 174.593 176.117 0.005 0.000 1.063 11 I CA -1.548 59.760 61.300 0.013 0.000 1.351 11 I CB 0.972 38.981 38.000 0.016 0.000 1.410 11 I HN 0.560 nan 8.210 nan 0.000 0.505 12 P HA -0.032 nan 4.420 nan 0.000 0.269 12 P C 0.877 178.174 177.300 -0.005 0.000 1.200 12 P CA 0.068 63.167 63.100 -0.002 0.000 0.779 12 P CB 0.486 32.183 31.700 -0.004 0.000 0.841 13 I N 0.241 120.809 120.570 -0.004 0.000 2.151 13 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 13 I C 1.869 177.979 176.117 -0.012 0.000 1.080 13 I CA 1.613 62.910 61.300 -0.005 0.000 1.339 13 I CB -0.865 37.133 38.000 -0.003 0.000 1.039 13 I HN 0.239 nan 8.210 nan 0.000 0.409 14 I N 1.083 121.646 120.570 -0.013 0.000 2.127 14 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 14 I C 2.626 178.726 176.117 -0.028 0.000 1.075 14 I CA 1.816 63.105 61.300 -0.018 0.000 1.334 14 I CB -0.725 37.266 38.000 -0.015 0.000 1.040 14 I HN 0.162 nan 8.210 nan 0.000 0.405 15 K N 0.994 121.377 120.400 -0.028 0.000 2.103 15 K HA -0.257 4.062 4.320 -0.001 0.000 0.207 15 K C 2.235 178.799 176.600 -0.059 0.000 1.048 15 K CA 1.572 57.836 56.287 -0.038 0.000 0.930 15 K CB -0.097 32.386 32.500 -0.027 0.000 0.716 15 K HN 0.198 nan 8.250 nan 0.000 0.444 16 K N 0.226 120.596 120.400 -0.050 0.000 2.026 16 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 16 K C 2.318 178.860 176.600 -0.096 0.000 1.048 16 K CA 1.874 58.121 56.287 -0.067 0.000 0.929 16 K CB -0.110 32.371 32.500 -0.032 0.000 0.713 16 K HN 0.317 nan 8.250 nan 0.000 0.439 17 E N 0.512 120.673 120.200 -0.065 0.000 2.204 17 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 17 E C 1.815 178.359 176.600 -0.094 0.000 0.990 17 E CA 1.632 57.994 56.400 -0.062 0.000 0.821 17 E CB -0.708 28.973 29.700 -0.031 0.000 0.750 17 E HN 0.437 nan 8.360 nan 0.000 0.477 18 S N 0.163 115.803 115.700 -0.100 0.000 2.356 18 S HA -0.092 4.377 4.470 -0.001 0.000 0.223 18 S C 2.156 176.645 174.600 -0.185 0.000 1.032 18 S CA 1.403 59.537 58.200 -0.110 0.000 1.005 18 S CB -0.311 62.837 63.200 -0.086 0.000 0.867 18 S HN 0.612 nan 8.310 nan 0.000 0.449 19 I N 1.044 121.453 120.570 -0.267 0.000 2.286 19 I HA -0.093 4.077 4.170 -0.001 0.000 0.245 19 I C 2.119 177.738 176.117 -0.831 0.000 1.104 19 I CA 0.719 61.713 61.300 -0.509 0.000 1.397 19 I CB -0.487 37.214 38.000 -0.499 0.000 1.072 19 I HN 0.125 nan 8.210 nan 0.000 0.417 20 V N 0.133 119.731 119.914 -0.527 0.000 2.358 20 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 20 V C 2.530 178.506 176.094 -0.196 0.000 1.047 20 V CA 2.018 64.111 62.300 -0.346 0.000 1.035 20 V CB -0.632 31.166 31.823 -0.042 0.000 0.658 20 V HN 0.358 nan 8.190 nan 0.000 0.452 21 S N 0.090 115.708 115.700 -0.137 0.000 2.400 21 S HA -0.123 4.347 4.470 -0.001 0.000 0.232 21 S C 1.868 176.418 174.600 -0.083 0.000 1.025 21 S CA 1.445 59.603 58.200 -0.070 0.000 0.993 21 S CB -0.334 62.834 63.200 -0.053 0.000 0.808 21 S HN 0.466 nan 8.310 nan 0.000 0.478 22 L N -0.214 120.929 121.223 -0.134 0.000 2.072 22 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 22 L C 2.104 178.982 176.870 0.014 0.000 1.079 22 L CA 0.865 55.667 54.840 -0.064 0.000 0.752 22 L CB -0.468 41.549 42.059 -0.071 0.000 0.906 22 L HN 0.248 nan 8.230 nan 0.000 0.436 23 F N 0.656 120.430 119.950 -0.293 0.000 2.202 23 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 23 F C 2.596 177.965 175.800 -0.719 0.000 1.082 23 F CA 1.204 58.876 58.000 -0.547 0.000 1.313 23 F CB -0.846 37.679 39.000 -0.791 0.000 1.024 23 F HN 0.253 nan 8.300 nan 0.000 0.495 24 E N 0.347 120.346 120.200 -0.335 0.000 2.204 24 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 24 E C 1.304 177.891 176.600 -0.021 0.000 0.990 24 E CA 0.910 57.249 56.400 -0.101 0.000 0.821 24 E CB 0.126 29.862 29.700 0.059 0.000 0.750 24 E HN 0.166 nan 8.360 nan 0.000 0.477 25 K N -0.734 119.645 120.400 -0.034 0.000 2.410 25 K HA 0.121 4.440 4.320 -0.001 0.000 0.200 25 K C 0.893 177.484 176.600 -0.016 0.000 1.023 25 K CA 0.645 56.927 56.287 -0.008 0.000 1.149 25 K CB 0.832 33.330 32.500 -0.003 0.000 0.859 25 K HN 0.242 nan 8.250 nan 0.000 0.514 26 G N 2.143 110.916 108.800 -0.046 0.000 2.179 26 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 26 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 26 G C 0.041 174.918 174.900 -0.039 0.000 1.010 26 G CA 0.578 45.645 45.100 -0.056 0.000 0.736 26 G HN 0.440 nan 8.290 nan 0.000 0.513 27 I N -1.072 119.500 120.570 0.003 0.000 3.002 27 I HA 0.791 4.961 4.170 -0.001 0.000 0.310 27 I C 0.209 176.399 176.117 0.122 0.000 1.087 27 I CA -1.674 59.644 61.300 0.030 0.000 1.017 27 I CB 1.331 39.343 38.000 0.020 0.000 1.226 27 I HN 0.128 nan 8.210 nan 0.000 0.443 28 R N 3.091 123.658 120.500 0.112 0.000 2.943 28 R HA 0.417 4.756 4.340 -0.001 0.000 0.246 28 R C 0.366 176.717 176.300 0.085 0.000 1.201 28 R CA -0.710 55.504 56.100 0.191 0.000 1.056 28 R CB 0.774 31.195 30.300 0.201 0.000 1.243 28 R HN 0.582 nan 8.270 nan 0.000 0.498 29 Q N 0.958 120.797 119.800 0.066 0.000 2.020 29 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 29 Q C 1.216 177.230 176.000 0.023 0.000 0.982 29 Q CA 2.193 58.010 55.803 0.023 0.000 0.838 29 Q CB -0.180 28.563 28.738 0.009 0.000 0.899 29 Q HN 0.631 nan 8.270 nan 0.000 0.423 30 D N -1.257 119.161 120.400 0.030 0.000 2.310 30 D HA -0.046 4.594 4.640 -0.001 0.000 0.212 30 D C 1.256 177.567 176.300 0.019 0.000 0.965 30 D CA 1.241 55.254 54.000 0.022 0.000 0.879 30 D CB -0.114 40.698 40.800 0.021 0.000 0.921 30 D HN 0.415 nan 8.370 nan 0.000 0.510 31 G N 0.232 109.045 108.800 0.022 0.000 2.316 31 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.203 31 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.203 31 G C 0.367 175.274 174.900 0.012 0.000 0.999 31 G CA -0.089 45.021 45.100 0.016 0.000 0.649 31 G HN 0.671 nan 8.290 nan 0.000 0.489 32 R N 1.409 121.915 120.500 0.010 0.000 2.679 32 R HA 0.573 4.913 4.340 -0.001 0.000 0.269 32 R C 0.163 176.452 176.300 -0.017 0.000 1.076 32 R CA -0.221 55.878 56.100 -0.002 0.000 1.160 32 R CB 0.737 31.034 30.300 -0.006 0.000 1.054 32 R HN 0.217 nan 8.270 nan 0.000 0.507 33 K N 1.341 121.724 120.400 -0.028 0.000 2.149 33 K HA 0.038 4.357 4.320 -0.001 0.000 0.245 33 K C 1.394 177.937 176.600 -0.094 0.000 1.024 33 K CA -0.341 55.916 56.287 -0.049 0.000 0.899 33 K CB 0.431 32.909 32.500 -0.036 0.000 1.038 33 K HN 0.529 nan 8.250 nan 0.000 0.496 34 L N 0.761 121.903 121.223 -0.135 0.000 2.265 34 L HA -0.167 4.172 4.340 -0.001 0.000 0.215 34 L C 2.105 178.876 176.870 -0.166 0.000 1.117 34 L CA 1.472 56.179 54.840 -0.221 0.000 0.782 34 L CB -0.589 41.326 42.059 -0.240 0.000 0.914 34 L HN 0.819 nan 8.230 nan 0.000 0.441 35 T N -5.822 108.672 114.554 -0.101 0.000 3.092 35 T HA 0.150 4.499 4.350 -0.001 0.000 0.258 35 T C 0.390 175.065 174.700 -0.042 0.000 1.031 35 T CA -0.563 61.496 62.100 -0.069 0.000 0.925 35 T CB -0.080 68.766 68.868 -0.037 0.000 1.036 35 T HN -0.057 nan 8.240 nan 0.000 0.544 36 D N 1.079 121.447 120.400 -0.054 0.000 2.313 36 D HA 0.351 4.990 4.640 -0.001 0.000 0.247 36 D C -0.897 175.380 176.300 -0.038 0.000 1.094 36 D CA -0.301 53.696 54.000 -0.004 0.000 0.925 36 D CB 0.639 41.437 40.800 -0.004 0.000 1.188 36 D HN 0.272 nan 8.370 nan 0.000 0.430 37 Y N 0.574 120.867 120.300 -0.012 0.000 2.387 37 Y HA 0.269 4.819 4.550 -0.001 0.000 0.330 37 Y C 1.209 177.106 175.900 -0.005 0.000 1.133 37 Y CA -0.574 57.522 58.100 -0.007 0.000 1.152 37 Y CB 1.092 39.550 38.460 -0.004 0.000 1.215 37 Y HN 0.073 nan 8.280 nan 0.000 0.466 38 R N 3.350 123.937 120.500 0.145 0.000 2.784 38 R HA 0.126 4.465 4.340 -0.001 0.000 0.266 38 R C -2.380 173.996 176.300 0.128 0.000 1.044 38 R CA -1.403 54.758 56.100 0.102 0.000 1.151 38 R CB -0.172 30.163 30.300 0.058 0.000 1.037 38 R HN 0.391 nan 8.270 nan 0.000 0.478 39 P HA -0.035 nan 4.420 nan 0.000 0.265 39 P C -1.173 176.158 177.300 0.053 0.000 1.193 39 P CA 0.022 63.159 63.100 0.062 0.000 0.765 39 P CB 0.466 32.192 31.700 0.043 0.000 0.823 40 L N 2.988 124.239 121.223 0.048 0.000 2.325 40 L HA 0.531 4.870 4.340 -0.001 0.000 0.281 40 L C -0.732 176.127 176.870 -0.017 0.000 1.004 40 L CA 0.028 54.867 54.840 -0.002 0.000 0.823 40 L CB 1.410 43.452 42.059 -0.028 0.000 1.236 40 L HN 0.181 nan 8.230 nan 0.000 0.415 41 S N 6.079 121.726 115.700 -0.087 0.000 2.500 41 S HA 0.760 5.230 4.470 -0.001 0.000 0.301 41 S C -0.598 173.851 174.600 -0.253 0.000 1.092 41 S CA -0.397 57.747 58.200 -0.094 0.000 1.030 41 S CB 1.277 64.467 63.200 -0.016 0.000 1.031 41 S HN 0.529 nan 8.310 nan 0.000 0.483 42 I N 2.267 122.617 120.570 -0.366 0.000 2.478 42 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 42 I C -0.591 175.504 176.117 -0.037 0.000 1.042 42 I CA -0.415 60.722 61.300 -0.270 0.000 1.067 42 I CB 2.247 39.985 38.000 -0.438 0.000 1.233 42 I HN 0.434 nan 8.210 nan 0.000 0.431 43 T N 6.928 121.474 114.554 -0.012 0.000 2.821 43 T HA 0.516 4.865 4.350 -0.001 0.000 0.307 43 T C 0.081 174.839 174.700 0.096 0.000 1.034 43 T CA -0.429 61.714 62.100 0.071 0.000 0.953 43 T CB 0.533 69.465 68.868 0.108 0.000 0.968 43 T HN 0.262 nan 8.240 nan 0.000 0.462 44 L N 2.230 123.510 121.223 0.096 0.000 2.453 44 L HA 0.305 4.644 4.340 -0.001 0.000 0.261 44 L C 0.898 177.832 176.870 0.107 0.000 1.179 44 L CA -0.434 54.460 54.840 0.091 0.000 0.813 44 L CB 0.156 42.260 42.059 0.074 0.000 1.110 44 L HN 0.690 nan 8.230 nan 0.000 0.466 45 D N -0.176 120.279 120.400 0.092 0.000 2.740 45 D HA -0.298 4.341 4.640 -0.001 0.000 0.231 45 D C 0.297 176.652 176.300 0.091 0.000 1.194 45 D CA 0.775 54.820 54.000 0.075 0.000 0.673 45 D CB -0.554 40.271 40.800 0.042 0.000 0.995 45 D HN 0.510 nan 8.370 nan 0.000 0.411 46 Y N 0.618 120.923 120.300 0.009 0.000 2.201 46 Y HA 0.326 4.875 4.550 -0.001 0.000 0.292 46 Y C 1.390 177.291 175.900 0.002 0.000 1.119 46 Y CA 1.050 59.155 58.100 0.007 0.000 1.127 46 Y CB 0.050 38.515 38.460 0.007 0.000 1.019 46 Y HN 0.273 nan 8.280 nan 0.000 0.514 47 A N 1.764 124.654 122.820 0.117 0.000 2.350 47 A HA 0.206 4.526 4.320 -0.001 0.000 0.293 47 A C 0.969 178.542 177.584 -0.019 0.000 1.231 47 A CA -0.538 51.508 52.037 0.015 0.000 0.883 47 A CB 0.196 19.231 19.000 0.057 0.000 1.133 47 A HN 0.354 nan 8.150 nan 0.000 0.533 48 K N 2.256 122.618 120.400 -0.063 0.000 2.148 48 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 48 K C 1.140 177.733 176.600 -0.011 0.000 1.050 48 K CA 1.408 57.671 56.287 -0.040 0.000 0.942 48 K CB -0.034 32.430 32.500 -0.059 0.000 0.724 48 K HN 0.695 nan 8.250 nan 0.000 0.446 49 K N 0.615 121.005 120.400 -0.016 0.000 2.487 49 K HA 0.116 4.435 4.320 -0.001 0.000 0.192 49 K C 0.389 176.995 176.600 0.010 0.000 1.027 49 K CA -0.171 56.112 56.287 -0.006 0.000 1.054 49 K CB 0.321 32.809 32.500 -0.020 0.000 0.824 49 K HN 0.078 nan 8.250 nan 0.000 0.510 50 A N 0.531 123.361 122.820 0.017 0.000 2.287 50 A HA 0.117 4.437 4.320 -0.001 0.000 0.273 50 A C 0.154 177.773 177.584 0.059 0.000 1.091 50 A CA -0.420 51.637 52.037 0.032 0.000 0.817 50 A CB 0.435 19.452 19.000 0.027 0.000 1.069 50 A HN 0.087 nan 8.150 nan 0.000 0.492 51 D N -0.176 120.264 120.400 0.067 0.000 2.162 51 D HA 0.250 4.889 4.640 -0.001 0.000 0.203 51 D C 0.855 177.155 176.300 0.000 0.000 0.967 51 D CA 2.043 56.080 54.000 0.062 0.000 0.840 51 D CB 0.083 40.907 40.800 0.040 0.000 0.972 51 D HN 0.719 nan 8.370 nan 0.000 0.482 52 G N -1.096 107.707 108.800 0.005 0.000 2.719 52 G HA2 0.557 4.516 3.960 -0.001 0.000 0.298 52 G HA3 0.557 4.516 3.960 -0.001 0.000 0.298 52 G C -1.172 173.748 174.900 0.033 0.000 1.411 52 G CA -0.532 44.572 45.100 0.007 0.000 0.991 52 G HN 0.067 nan 8.290 nan 0.000 0.509 53 S N -0.818 114.912 115.700 0.050 0.000 2.579 53 S HA 0.916 5.385 4.470 -0.001 0.000 0.272 53 S C -0.668 173.981 174.600 0.081 0.000 1.141 53 S CA -0.503 57.739 58.200 0.070 0.000 0.843 53 S CB 2.095 65.349 63.200 0.089 0.000 1.122 53 S HN 2.189 nan 8.310 nan 0.000 0.468 54 A N 1.018 123.882 122.820 0.073 0.000 2.465 54 A HA 0.696 5.015 4.320 -0.001 0.000 0.292 54 A C -1.571 176.011 177.584 -0.002 0.000 1.041 54 A CA -0.558 51.507 52.037 0.047 0.000 0.718 54 A CB 1.262 20.280 19.000 0.029 0.000 1.266 54 A HN 1.082 nan 8.150 nan 0.000 0.403 55 L N 3.607 124.797 121.223 -0.055 0.000 2.262 55 L HA 0.681 5.020 4.340 -0.001 0.000 0.288 55 L C -1.007 175.774 176.870 -0.149 0.000 1.035 55 L CA -0.185 54.543 54.840 -0.188 0.000 0.820 55 L CB 1.292 43.053 42.059 -0.497 0.000 1.204 55 L HN 0.433 nan 8.230 nan 0.000 0.424 56 V N 5.480 125.321 119.914 -0.123 0.000 2.417 56 V HA 0.462 4.581 4.120 -0.001 0.000 0.291 56 V C -0.191 175.842 176.094 -0.102 0.000 1.024 56 V CA -0.744 61.486 62.300 -0.117 0.000 0.861 56 V CB 1.639 33.406 31.823 -0.093 0.000 0.985 56 V HN 0.632 nan 8.190 nan 0.000 0.436 57 K N 4.666 125.007 120.400 -0.098 0.000 2.449 57 K HA 0.509 4.828 4.320 -0.001 0.000 0.257 57 K C -1.180 175.392 176.600 -0.047 0.000 0.989 57 K CA -0.646 55.602 56.287 -0.066 0.000 0.916 57 K CB 1.614 34.082 32.500 -0.054 0.000 1.136 57 K HN 0.423 nan 8.250 nan 0.000 0.439 58 L N 3.570 124.775 121.223 -0.031 0.000 2.283 58 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 58 L C 0.659 177.534 176.870 0.009 0.000 1.033 58 L CA 0.839 55.684 54.840 0.008 0.000 0.848 58 L CB 0.237 42.315 42.059 0.033 0.000 1.226 58 L HN 0.870 nan 8.230 nan 0.000 0.429 59 G N 3.694 112.506 108.800 0.019 0.000 2.591 59 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.298 59 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.298 59 G C 0.713 175.612 174.900 -0.002 0.000 1.195 59 G CA 0.738 45.844 45.100 0.011 0.000 0.989 59 G HN 1.122 nan 8.290 nan 0.000 0.551 60 T N -1.635 112.915 114.554 -0.006 0.000 3.107 60 T HA 0.405 4.754 4.350 -0.001 0.000 0.249 60 T C 1.074 175.762 174.700 -0.020 0.000 1.096 60 T CA 1.410 63.507 62.100 -0.005 0.000 1.012 60 T CB -0.076 68.797 68.868 0.009 0.000 0.977 60 T HN 0.781 nan 8.240 nan 0.000 0.527 61 T N 3.339 117.866 114.554 -0.045 0.000 2.901 61 T HA 0.485 4.835 4.350 -0.001 0.000 0.301 61 T C -0.261 174.403 174.700 -0.060 0.000 1.012 61 T CA 0.022 62.074 62.100 -0.081 0.000 1.135 61 T CB 0.532 69.322 68.868 -0.129 0.000 0.936 61 T HN 0.300 nan 8.240 nan 0.000 0.539 62 M N 3.213 122.782 119.600 -0.052 0.000 2.263 62 M HA 0.492 4.971 4.480 -0.001 0.000 0.295 62 M C -1.338 174.945 176.300 -0.029 0.000 1.028 62 M CA -0.847 54.425 55.300 -0.046 0.000 0.921 62 M CB 2.293 34.869 32.600 -0.041 0.000 1.601 62 M HN 0.286 nan 8.290 nan 0.000 0.440 63 V N 3.985 123.878 119.914 -0.035 0.000 2.638 63 V HA 0.548 4.667 4.120 -0.001 0.000 0.306 63 V C -1.217 174.871 176.094 -0.010 0.000 1.052 63 V CA -0.795 61.505 62.300 0.001 0.000 0.885 63 V CB 2.381 34.204 31.823 0.001 0.000 0.999 63 V HN 0.705 nan 8.190 nan 0.000 0.424 64 L N 4.493 125.739 121.223 0.038 0.000 2.319 64 L HA 0.920 5.260 4.340 -0.001 0.000 0.281 64 L C 0.065 176.980 176.870 0.075 0.000 1.005 64 L CA -0.120 54.734 54.840 0.023 0.000 0.828 64 L CB 1.135 43.202 42.059 0.013 0.000 1.227 64 L HN 0.800 nan 8.230 nan 0.000 0.415 65 A N 3.397 126.252 122.820 0.058 0.000 2.324 65 A HA 0.931 5.250 4.320 -0.001 0.000 0.330 65 A C -0.093 177.525 177.584 0.057 0.000 1.165 65 A CA 0.040 52.121 52.037 0.074 0.000 0.813 65 A CB 1.202 20.244 19.000 0.070 0.000 1.197 65 A HN 0.922 nan 8.150 nan 0.000 0.484 66 G N 0.538 109.370 108.800 0.053 0.000 2.701 66 G HA2 0.585 4.545 3.960 -0.001 0.000 0.300 66 G HA3 0.585 4.545 3.960 -0.001 0.000 0.300 66 G C -0.428 174.509 174.900 0.061 0.000 1.410 66 G CA 0.078 45.203 45.100 0.042 0.000 1.014 66 G HN 1.113 nan 8.290 nan 0.000 0.509 67 T N -1.174 113.415 114.554 0.058 0.000 2.928 67 T HA 0.783 5.133 4.350 -0.001 0.000 0.284 67 T C -0.438 174.318 174.700 0.094 0.000 1.008 67 T CA -0.785 61.363 62.100 0.079 0.000 1.057 67 T CB 2.278 71.168 68.868 0.035 0.000 1.018 67 T HN 0.420 nan 8.240 nan 0.000 0.493 68 K N 1.209 121.707 120.400 0.163 0.000 2.581 68 K HA 0.587 4.906 4.320 -0.001 0.000 0.249 68 K C -1.742 175.035 176.600 0.295 0.000 0.966 68 K CA -0.641 55.755 56.287 0.181 0.000 0.811 68 K CB 1.173 33.748 32.500 0.125 0.000 1.223 68 K HN 0.448 nan 8.250 nan 0.000 0.438 69 L N 2.505 123.866 121.223 0.230 0.000 2.325 69 L HA 0.569 4.908 4.340 -0.001 0.000 0.279 69 L C -0.228 176.926 176.870 0.473 0.000 1.054 69 L CA 0.034 55.042 54.840 0.281 0.000 0.804 69 L CB 1.344 43.379 42.059 -0.039 0.000 1.200 69 L HN 0.661 nan 8.230 nan 0.000 0.436 70 E N 2.110 122.662 120.200 0.588 0.000 2.390 70 E HA 0.485 4.834 4.350 -0.001 0.000 0.277 70 E C -1.344 175.467 176.600 0.352 0.000 0.939 70 E CA -0.697 55.991 56.400 0.480 0.000 0.769 70 E CB 2.610 32.592 29.700 0.471 0.000 1.251 70 E HN 0.343 nan 8.360 nan 0.000 0.450 71 I N 2.278 122.909 120.570 0.102 0.000 2.315 71 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 71 I C -0.395 175.702 176.117 -0.033 0.000 1.006 71 I CA -0.113 61.101 61.300 -0.143 0.000 1.265 71 I CB 0.729 38.523 38.000 -0.344 0.000 1.387 71 I HN 0.232 nan 8.210 nan 0.000 0.475 72 D N 4.589 124.969 120.400 -0.033 0.000 2.547 72 D HA 0.335 4.974 4.640 -0.001 0.000 0.231 72 D C -0.124 176.168 176.300 -0.014 0.000 1.099 72 D CA -0.573 53.435 54.000 0.012 0.000 0.901 72 D CB 1.824 42.663 40.800 0.066 0.000 1.478 72 D HN 0.397 nan 8.370 nan 0.000 0.471 73 K N 1.544 121.948 120.400 0.008 0.000 2.412 73 K HA 0.340 4.659 4.320 -0.001 0.000 0.281 73 K C -2.284 174.342 176.600 0.043 0.000 1.027 73 K CA -1.017 55.277 56.287 0.011 0.000 0.989 73 K CB -0.728 31.781 32.500 0.016 0.000 0.935 73 K HN 0.254 nan 8.250 nan 0.000 0.475 74 P HA 0.070 nan 4.420 nan 0.000 0.272 74 P C -0.610 176.784 177.300 0.157 0.000 1.223 74 P CA -0.485 62.651 63.100 0.060 0.000 0.784 74 P CB 0.151 31.858 31.700 0.012 0.000 0.923 75 Y N 0.136 120.421 120.300 -0.025 0.000 3.032 75 Y HA -0.087 4.462 4.550 -0.002 0.000 0.344 75 Y C 2.398 178.289 175.900 -0.016 0.000 1.273 75 Y CA 0.818 58.906 58.100 -0.020 0.000 1.588 75 Y CB -1.170 37.275 38.460 -0.024 0.000 1.209 75 Y HN 0.602 nan 8.280 nan 0.000 0.597 76 E N 2.229 122.486 120.200 0.094 0.000 2.209 76 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 76 E C 1.828 178.463 176.600 0.059 0.000 0.993 76 E CA 1.677 58.107 56.400 0.050 0.000 0.819 76 E CB -1.132 28.575 29.700 0.011 0.000 0.745 76 E HN 0.841 nan 8.360 nan 0.000 0.477 77 D N 0.393 120.845 120.400 0.086 0.000 2.097 77 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 77 D C 1.874 178.227 176.300 0.088 0.000 0.984 77 D CA 1.847 55.900 54.000 0.088 0.000 0.826 77 D CB -0.539 40.329 40.800 0.112 0.000 0.973 77 D HN 0.714 nan 8.370 nan 0.000 0.460 78 T N -2.126 112.499 114.554 0.119 0.000 3.332 78 T HA 0.523 4.873 4.350 -0.001 0.000 0.385 78 T C -2.531 172.185 174.700 0.026 0.000 1.695 78 T CA -1.216 60.913 62.100 0.049 0.000 1.397 78 T CB 1.549 70.416 68.868 -0.000 0.000 1.100 78 T HN 0.011 nan 8.240 nan 0.000 0.669 79 P HA 0.151 nan 4.420 nan 0.000 0.241 79 P C 0.526 177.824 177.300 -0.003 0.000 1.191 79 P CA 0.286 63.395 63.100 0.015 0.000 0.771 79 P CB 0.161 31.869 31.700 0.014 0.000 0.929 80 N N -0.030 118.663 118.700 -0.011 0.000 2.467 80 N HA 0.171 4.911 4.740 -0.001 0.000 0.278 80 N C -0.397 175.095 175.510 -0.029 0.000 1.306 80 N CA 0.097 53.136 53.050 -0.017 0.000 0.905 80 N CB 0.393 38.873 38.487 -0.013 0.000 1.236 80 N HN 0.227 nan 8.380 nan 0.000 0.509 81 Q N -0.918 118.856 119.800 -0.043 0.000 2.345 81 Q HA 0.490 4.829 4.340 -0.001 0.000 0.275 81 Q C -0.093 175.860 176.000 -0.079 0.000 1.063 81 Q CA -0.946 54.818 55.803 -0.065 0.000 0.819 81 Q CB 2.346 31.026 28.738 -0.096 0.000 1.356 81 Q HN 0.207 nan 8.270 nan 0.000 0.418 82 G N 1.512 110.276 108.800 -0.061 0.000 2.572 82 G HA2 0.243 4.202 3.960 -0.001 0.000 0.261 82 G HA3 0.243 4.202 3.960 -0.001 0.000 0.261 82 G C -0.337 174.475 174.900 -0.146 0.000 1.197 82 G CA -0.327 44.740 45.100 -0.054 0.000 0.870 82 G HN 0.498 nan 8.290 nan 0.000 0.548 83 N N -0.673 117.923 118.700 -0.173 0.000 2.405 83 N HA 0.424 5.164 4.740 -0.001 0.000 0.299 83 N C -1.238 174.117 175.510 -0.259 0.000 1.075 83 N CA -0.549 52.324 53.050 -0.296 0.000 0.884 83 N CB 2.459 40.736 38.487 -0.349 0.000 1.194 83 N HN 0.323 nan 8.380 nan 0.000 0.491 84 L N 2.013 123.078 121.223 -0.263 0.000 2.325 84 L HA 0.584 4.923 4.340 -0.001 0.000 0.281 84 L C -1.173 175.559 176.870 -0.229 0.000 1.004 84 L CA -0.315 54.398 54.840 -0.212 0.000 0.823 84 L CB 0.749 42.725 42.059 -0.137 0.000 1.236 84 L HN 0.491 nan 8.230 nan 0.000 0.415 85 I N 6.309 126.709 120.570 -0.284 0.000 2.437 85 I HA 0.299 4.469 4.170 -0.001 0.000 0.279 85 I C -0.380 175.729 176.117 -0.014 0.000 1.028 85 I CA -0.749 60.422 61.300 -0.215 0.000 1.142 85 I CB 1.606 39.305 38.000 -0.502 0.000 1.266 85 I HN 0.286 nan 8.210 nan 0.000 0.461 86 V N 5.564 125.493 119.914 0.026 0.000 2.881 86 V HA 0.238 4.357 4.120 -0.001 0.000 0.303 86 V C 0.158 176.331 176.094 0.132 0.000 1.070 86 V CA -0.035 62.314 62.300 0.082 0.000 1.074 86 V CB 1.392 33.247 31.823 0.053 0.000 1.012 86 V HN 0.707 nan 8.190 nan 0.000 0.482 87 N N 2.530 121.326 118.700 0.159 0.000 2.655 87 N HA 0.281 5.020 4.740 -0.001 0.000 0.277 87 N C -1.237 174.362 175.510 0.148 0.000 1.177 87 N CA -0.247 52.899 53.050 0.159 0.000 0.882 87 N CB 1.758 40.374 38.487 0.215 0.000 1.481 87 N HN 0.298 nan 8.380 nan 0.000 0.547 88 V N 2.620 122.586 119.914 0.086 0.000 2.546 88 V HA 0.450 4.570 4.120 -0.001 0.000 0.284 88 V C 0.209 176.283 176.094 -0.032 0.000 1.050 88 V CA -0.245 62.085 62.300 0.050 0.000 0.981 88 V CB 1.385 33.230 31.823 0.037 0.000 0.990 88 V HN 0.503 nan 8.190 nan 0.000 0.474 89 E N 3.965 124.080 120.200 -0.143 0.000 2.263 89 E HA 0.407 4.757 4.350 -0.001 0.000 0.268 89 E C -1.280 175.189 176.600 -0.219 0.000 0.884 89 E CA -0.660 55.564 56.400 -0.293 0.000 0.766 89 E CB 2.364 31.652 29.700 -0.687 0.000 1.196 89 E HN 0.506 nan 8.360 nan 0.000 0.416 90 L N 5.013 126.160 121.223 -0.128 0.000 2.512 90 L HA 0.255 4.595 4.340 -0.001 0.000 0.247 90 L C 0.155 177.051 176.870 0.043 0.000 1.204 90 L CA -0.393 54.453 54.840 0.011 0.000 1.153 90 L CB -0.489 41.475 42.059 -0.157 0.000 1.415 90 L HN 0.306 nan 8.230 nan 0.000 0.406 91 L N -0.509 120.735 121.223 0.034 0.000 2.506 91 L HA 0.176 4.516 4.340 -0.001 0.000 0.281 91 L C -1.564 175.467 176.870 0.268 0.000 1.228 91 L CA -1.263 53.626 54.840 0.082 0.000 0.850 91 L CB -0.345 41.747 42.059 0.054 0.000 1.110 91 L HN 0.121 nan 8.230 nan 0.000 0.496 92 P HA 0.040 nan 4.420 nan 0.000 0.245 92 P C 1.124 178.525 177.300 0.169 0.000 1.212 92 P CA 0.308 63.569 63.100 0.269 0.000 0.774 92 P CB 0.176 31.970 31.700 0.156 0.000 0.999 93 L N -0.754 120.555 121.223 0.144 0.000 2.291 93 L HA 0.009 4.348 4.340 -0.001 0.000 0.214 93 L C 2.491 179.406 176.870 0.075 0.000 1.120 93 L CA 1.275 56.172 54.840 0.093 0.000 0.799 93 L CB -1.744 40.374 42.059 0.099 0.000 0.925 93 L HN -0.054 nan 8.230 nan 0.000 0.446 94 A N -1.167 121.721 122.820 0.113 0.000 1.851 94 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 94 A C 0.866 178.417 177.584 -0.055 0.000 1.195 94 A CA 1.663 53.736 52.037 0.061 0.000 0.622 94 A CB -0.401 18.709 19.000 0.184 0.000 0.831 94 A HN 0.352 nan 8.150 nan 0.000 0.444 95 Y N -4.051 115.947 120.300 -0.502 0.000 2.638 95 Y HA 0.488 5.038 4.550 -0.001 0.000 0.335 95 Y C 1.028 176.703 175.900 -0.374 0.000 1.155 95 Y CA 0.107 57.856 58.100 -0.585 0.000 1.046 95 Y CB 0.230 38.018 38.460 -1.120 0.000 1.303 95 Y HN 0.222 nan 8.280 nan 0.000 0.460 96 E N 1.167 120.796 120.200 -0.952 0.000 2.038 96 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 96 E C 1.098 177.431 176.600 -0.444 0.000 1.000 96 E CA 2.162 58.175 56.400 -0.645 0.000 0.803 96 E CB -1.427 27.867 29.700 -0.676 0.000 0.750 96 E HN 0.992 nan 8.360 nan 0.000 0.448 97 T N -0.140 114.073 114.554 -0.570 0.000 3.591 97 T HA 0.529 4.878 4.350 -0.001 0.000 0.232 97 T C -0.420 174.471 174.700 0.320 0.000 1.116 97 T CA -0.553 61.498 62.100 -0.082 0.000 1.063 97 T CB -0.761 68.088 68.868 -0.032 0.000 1.227 97 T HN 0.114 nan 8.240 nan 0.000 0.685 98 F N 1.061 120.979 119.950 -0.054 0.000 2.538 98 F HA 0.582 5.109 4.527 -0.001 0.000 0.325 98 F C 0.525 176.325 175.800 -0.001 0.000 1.066 98 F CA -1.805 56.202 58.000 0.011 0.000 0.946 98 F CB 1.553 40.587 39.000 0.057 0.000 1.199 98 F HN 0.334 nan 8.300 nan 0.000 0.473 99 E N 3.980 124.161 120.200 -0.031 0.000 2.223 99 E HA 0.476 4.826 4.350 -0.001 0.000 0.282 99 E C -2.746 173.841 176.600 -0.020 0.000 1.046 99 E CA -1.862 54.504 56.400 -0.056 0.000 0.857 99 E CB -0.231 29.387 29.700 -0.137 0.000 1.055 99 E HN 0.300 nan 8.360 nan 0.000 0.409 100 P HA 0.580 nan 4.420 nan 0.000 0.278 100 P C 0.539 177.834 177.300 -0.009 0.000 1.258 100 P CA 0.739 63.845 63.100 0.011 0.000 0.811 100 P CB 1.142 32.855 31.700 0.021 0.000 1.063 101 G N 1.181 109.978 108.800 -0.005 0.000 2.722 101 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.686 101 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.686 101 G C -2.766 172.120 174.900 -0.023 0.000 1.282 101 G CA -1.045 44.050 45.100 -0.008 0.000 0.817 101 G HN 0.533 nan 8.290 nan 0.000 0.605 102 P HA 0.175 nan 4.420 nan 0.000 0.262 102 P C -1.590 175.689 177.300 -0.035 0.000 1.151 102 P CA -0.080 63.009 63.100 -0.018 0.000 0.757 102 P CB -0.175 31.526 31.700 0.001 0.000 0.754 103 P HA -0.144 nan 4.420 nan 0.000 0.271 103 P C -0.155 177.110 177.300 -0.058 0.000 1.164 103 P CA 0.813 63.874 63.100 -0.066 0.000 0.758 103 P CB 0.326 31.997 31.700 -0.047 0.000 0.769 104 D N -0.728 119.624 120.400 -0.081 0.000 2.624 104 D HA 0.226 4.865 4.640 -0.001 0.000 0.257 104 D C 1.127 177.394 176.300 -0.055 0.000 1.167 104 D CA -0.666 53.291 54.000 -0.072 0.000 1.086 104 D CB 0.147 40.884 40.800 -0.104 0.000 1.210 104 D HN 0.347 nan 8.370 nan 0.000 0.631 105 E N -0.459 119.711 120.200 -0.050 0.000 2.033 105 E HA -0.284 4.065 4.350 -0.001 0.000 0.199 105 E C 1.646 178.228 176.600 -0.031 0.000 1.011 105 E CA 1.760 58.140 56.400 -0.034 0.000 0.815 105 E CB -0.122 29.560 29.700 -0.031 0.000 0.755 105 E HN 0.377 nan 8.360 nan 0.000 0.451 106 N N 0.020 118.695 118.700 -0.041 0.000 2.069 106 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 106 N C 1.785 177.286 175.510 -0.016 0.000 1.031 106 N CA 1.349 54.387 53.050 -0.021 0.000 0.852 106 N CB -0.318 38.157 38.487 -0.021 0.000 1.018 106 N HN 0.249 nan 8.380 nan 0.000 0.423 107 A N 1.891 124.686 122.820 -0.041 0.000 1.845 107 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 107 A C 2.352 179.929 177.584 -0.011 0.000 1.195 107 A CA 0.946 52.964 52.037 -0.031 0.000 0.616 107 A CB -0.874 18.087 19.000 -0.064 0.000 0.832 107 A HN 0.167 nan 8.150 nan 0.000 0.443 108 I N -0.346 120.216 120.570 -0.013 0.000 2.143 108 I HA -0.358 3.811 4.170 -0.001 0.000 0.245 108 I C 2.660 178.779 176.117 0.004 0.000 1.068 108 I CA 2.096 63.397 61.300 0.001 0.000 1.326 108 I CB -0.344 37.656 38.000 -0.001 0.000 1.028 108 I HN 0.547 nan 8.210 nan 0.000 0.412 109 E N 0.991 121.190 120.200 -0.001 0.000 2.085 109 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 109 E C 2.372 178.973 176.600 0.002 0.000 0.994 109 E CA 1.324 57.724 56.400 -0.001 0.000 0.801 109 E CB -0.054 29.644 29.700 -0.004 0.000 0.743 109 E HN 0.472 nan 8.360 nan 0.000 0.453 110 L N 0.375 121.602 121.223 0.007 0.000 2.017 110 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 110 L C 2.716 179.596 176.870 0.017 0.000 1.073 110 L CA 1.330 56.177 54.840 0.012 0.000 0.745 110 L CB -0.507 41.563 42.059 0.019 0.000 0.894 110 L HN 0.174 nan 8.230 nan 0.000 0.432 111 A N 0.131 122.964 122.820 0.022 0.000 1.865 111 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 111 A C 2.367 179.965 177.584 0.023 0.000 1.191 111 A CA 1.889 53.945 52.037 0.031 0.000 0.623 111 A CB -0.568 18.456 19.000 0.040 0.000 0.826 111 A HN 0.354 nan 8.150 nan 0.000 0.444 112 R N -0.875 119.635 120.500 0.016 0.000 2.092 112 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 112 R C 2.028 178.330 176.300 0.003 0.000 1.119 112 R CA 1.305 57.411 56.100 0.010 0.000 0.970 112 R CB -0.561 29.743 30.300 0.007 0.000 0.864 112 R HN 0.397 nan 8.270 nan 0.000 0.440 113 V N 0.535 120.448 119.914 -0.000 0.000 2.343 113 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 113 V C 2.325 178.419 176.094 -0.001 0.000 1.051 113 V CA 1.539 63.834 62.300 -0.009 0.000 1.036 113 V CB -0.245 31.569 31.823 -0.016 0.000 0.654 113 V HN 0.118 nan 8.190 nan 0.000 0.451 114 V N 0.295 120.215 119.914 0.010 0.000 2.295 114 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 114 V C 2.423 178.527 176.094 0.018 0.000 1.049 114 V CA 2.357 64.669 62.300 0.019 0.000 1.024 114 V CB -0.680 31.160 31.823 0.029 0.000 0.648 114 V HN 0.703 nan 8.190 nan 0.000 0.447 115 D N 0.110 120.519 120.400 0.014 0.000 2.127 115 D HA -0.264 4.375 4.640 -0.001 0.000 0.190 115 D C 2.332 178.633 176.300 0.002 0.000 1.000 115 D CA 1.852 55.856 54.000 0.006 0.000 0.839 115 D CB -0.033 40.770 40.800 0.005 0.000 0.955 115 D HN 0.360 nan 8.370 nan 0.000 0.446 116 R N -0.101 120.400 120.500 0.001 0.000 2.120 116 R HA -0.073 4.266 4.340 -0.001 0.000 0.234 116 R C 2.508 178.810 176.300 0.004 0.000 1.123 116 R CA 1.373 57.472 56.100 -0.001 0.000 0.975 116 R CB -0.068 30.228 30.300 -0.007 0.000 0.866 116 R HN 0.254 nan 8.270 nan 0.000 0.446 117 S N -0.102 115.603 115.700 0.009 0.000 2.527 117 S HA 0.058 4.527 4.470 -0.001 0.000 0.222 117 S C 1.840 176.467 174.600 0.045 0.000 0.985 117 S CA 0.294 58.507 58.200 0.022 0.000 0.921 117 S CB 0.005 63.215 63.200 0.016 0.000 0.772 117 S HN 0.180 nan 8.310 nan 0.000 0.529 118 L N 0.542 121.786 121.223 0.034 0.000 2.202 118 L HA 0.247 4.587 4.340 -0.001 0.000 0.205 118 L C 2.987 179.866 176.870 0.016 0.000 1.083 118 L CA 0.762 55.622 54.840 0.035 0.000 0.790 118 L CB -0.294 41.776 42.059 0.018 0.000 0.942 118 L HN 0.259 nan 8.230 nan 0.000 0.452 119 R N 0.281 120.782 120.500 0.002 0.000 2.062 119 R HA -0.110 4.229 4.340 -0.001 0.000 0.226 119 R C 1.580 177.880 176.300 0.000 0.000 1.125 119 R CA 1.464 57.555 56.100 -0.014 0.000 0.966 119 R CB 0.062 30.347 30.300 -0.025 0.000 0.861 119 R HN 0.236 nan 8.270 nan 0.000 0.433 120 D N -0.030 120.377 120.400 0.012 0.000 2.277 120 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 120 D C 1.626 177.954 176.300 0.047 0.000 0.962 120 D CA 1.259 55.271 54.000 0.021 0.000 0.865 120 D CB 0.175 40.984 40.800 0.014 0.000 0.939 120 D HN 0.306 nan 8.370 nan 0.000 0.510 121 S N 0.063 115.807 115.700 0.074 0.000 2.558 121 S HA 0.007 4.476 4.470 -0.001 0.000 0.217 121 S C 0.940 175.641 174.600 0.168 0.000 0.975 121 S CA -0.212 58.078 58.200 0.150 0.000 0.912 121 S CB -0.104 63.220 63.200 0.206 0.000 0.776 121 S HN 0.065 nan 8.310 nan 0.000 0.526 122 K N 0.478 120.912 120.400 0.057 0.000 2.948 122 K HA -0.270 4.050 4.320 -0.001 0.000 0.253 122 K C 1.236 177.746 176.600 -0.150 0.000 0.970 122 K CA 0.337 56.607 56.287 -0.028 0.000 0.716 122 K CB -1.861 30.623 32.500 -0.027 0.000 1.249 122 K HN 0.616 nan 8.250 nan 0.000 0.483 123 A N 0.292 123.062 122.820 -0.084 0.000 1.940 123 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 123 A C 0.950 178.397 177.584 -0.229 0.000 1.176 123 A CA 1.170 53.084 52.037 -0.205 0.000 0.631 123 A CB 0.040 19.094 19.000 0.090 0.000 0.814 123 A HN 0.333 nan 8.150 nan 0.000 0.446 124 L N 0.163 121.301 121.223 -0.142 0.000 2.287 124 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 124 L C -1.164 175.625 176.870 -0.134 0.000 1.022 124 L CA -0.698 54.051 54.840 -0.152 0.000 0.814 124 L CB 1.427 43.415 42.059 -0.119 0.000 1.217 124 L HN 0.078 nan 8.230 nan 0.000 0.420 125 D N 4.430 124.744 120.400 -0.143 0.000 2.393 125 D HA 0.164 4.803 4.640 -0.001 0.000 0.232 125 D C 1.047 177.296 176.300 -0.084 0.000 1.192 125 D CA 0.129 54.064 54.000 -0.109 0.000 0.882 125 D CB 0.756 41.492 40.800 -0.107 0.000 1.038 125 D HN 0.649 nan 8.370 nan 0.000 0.499 126 L N 2.401 123.578 121.223 -0.076 0.000 2.291 126 L HA -0.097 4.243 4.340 -0.001 0.000 0.214 126 L C 2.377 179.217 176.870 -0.050 0.000 1.120 126 L CA 1.089 55.887 54.840 -0.070 0.000 0.799 126 L CB -0.393 41.612 42.059 -0.090 0.000 0.925 126 L HN 0.443 nan 8.230 nan 0.000 0.446 127 T N -3.676 110.851 114.554 -0.045 0.000 3.035 127 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 127 T C 1.632 176.321 174.700 -0.018 0.000 1.109 127 T CA 0.664 62.745 62.100 -0.031 0.000 1.119 127 T CB -0.100 68.751 68.868 -0.028 0.000 0.900 127 T HN 0.123 nan 8.240 nan 0.000 0.503 128 K N 0.206 120.593 120.400 -0.022 0.000 2.437 128 K HA 0.420 4.739 4.320 -0.001 0.000 0.198 128 K C 0.831 177.447 176.600 0.027 0.000 1.024 128 K CA -0.048 56.233 56.287 -0.009 0.000 1.148 128 K CB -0.010 32.470 32.500 -0.034 0.000 0.860 128 K HN 0.353 nan 8.250 nan 0.000 0.515 129 L N 0.581 121.832 121.223 0.046 0.000 2.769 129 L HA 0.189 4.528 4.340 -0.001 0.000 0.240 129 L C -0.491 176.470 176.870 0.150 0.000 1.163 129 L CA -0.358 54.571 54.840 0.148 0.000 0.962 129 L CB 1.007 43.138 42.059 0.120 0.000 1.258 129 L HN -0.156 nan 8.230 nan 0.000 0.513 130 V N 0.781 120.732 119.914 0.062 0.000 2.488 130 V HA 0.153 4.273 4.120 -0.001 0.000 0.277 130 V C 1.104 177.196 176.094 -0.004 0.000 1.046 130 V CA 0.060 62.365 62.300 0.008 0.000 0.986 130 V CB 1.496 33.315 31.823 -0.006 0.000 0.989 130 V HN 0.188 nan 8.190 nan 0.000 0.475 131 I N 2.366 122.890 120.570 -0.078 0.000 3.284 131 I HA 0.205 4.374 4.170 -0.001 0.000 0.231 131 I C 1.023 177.102 176.117 -0.064 0.000 1.041 131 I CA 0.173 61.416 61.300 -0.095 0.000 1.478 131 I CB 0.092 37.956 38.000 -0.227 0.000 1.340 131 I HN 0.545 nan 8.210 nan 0.000 0.449 132 E N 2.247 122.398 120.200 -0.081 0.000 2.229 132 E HA 0.240 4.589 4.350 -0.001 0.000 0.283 132 E C -2.400 174.174 176.600 -0.044 0.000 1.030 132 E CA -2.180 54.188 56.400 -0.053 0.000 0.836 132 E CB 1.045 30.713 29.700 -0.054 0.000 1.068 132 E HN -0.021 nan 8.360 nan 0.000 0.401 133 P HA 0.077 nan 4.420 nan 0.000 0.267 133 P C 0.504 177.792 177.300 -0.020 0.000 1.205 133 P CA 0.706 63.793 63.100 -0.022 0.000 0.765 133 P CB 0.968 32.659 31.700 -0.014 0.000 0.828 134 G N 1.671 110.461 108.800 -0.017 0.000 2.382 134 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.259 134 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.259 134 G C 1.292 176.185 174.900 -0.013 0.000 1.009 134 G CA 1.109 46.203 45.100 -0.010 0.000 0.625 134 G HN 0.779 nan 8.290 nan 0.000 0.541 135 K N -0.488 119.897 120.400 -0.024 0.000 2.141 135 K HA 0.686 5.005 4.320 -0.001 0.000 0.202 135 K C 1.396 177.970 176.600 -0.044 0.000 1.045 135 K CA 2.116 58.386 56.287 -0.029 0.000 0.971 135 K CB -0.154 32.327 32.500 -0.032 0.000 0.795 135 K HN 2.086 nan 8.250 nan 0.000 0.459 136 S N -0.579 115.080 115.700 -0.068 0.000 2.572 136 S HA 0.605 5.074 4.470 -0.001 0.000 0.274 136 S C -0.537 173.976 174.600 -0.145 0.000 1.150 136 S CA -0.128 58.007 58.200 -0.109 0.000 0.944 136 S CB 0.907 64.021 63.200 -0.144 0.000 1.071 136 S HN 1.085 nan 8.310 nan 0.000 0.479 137 V N -0.834 118.990 119.914 -0.149 0.000 3.141 137 V HA 0.803 4.923 4.120 -0.001 0.000 0.312 137 V C -1.185 174.810 176.094 -0.166 0.000 1.157 137 V CA -1.541 60.675 62.300 -0.141 0.000 1.041 137 V CB 0.845 32.637 31.823 -0.052 0.000 1.071 137 V HN 0.982 nan 8.190 nan 0.000 0.441 138 W N 0.349 121.632 121.300 -0.027 0.000 2.272 138 W HA 0.605 5.266 4.660 0.001 0.000 0.318 138 W C 0.338 176.819 176.519 -0.063 0.000 1.255 138 W CA 0.037 57.369 57.345 -0.022 0.000 1.200 138 W CB 1.392 30.837 29.460 -0.026 0.000 1.170 138 W HN 0.610 nan 8.180 nan 0.000 0.549 139 T N 3.280 117.976 114.554 0.236 0.000 2.749 139 T HA 0.314 4.663 4.350 -0.001 0.000 0.287 139 T C -0.487 174.208 174.700 -0.009 0.000 0.970 139 T CA -0.601 61.495 62.100 -0.006 0.000 0.980 139 T CB 0.759 69.561 68.868 -0.111 0.000 0.924 139 T HN 0.054 nan 8.240 nan 0.000 0.456 140 V N 4.666 124.506 119.914 -0.124 0.000 2.320 140 V HA 0.255 4.375 4.120 -0.001 0.000 0.265 140 V C -0.597 175.419 176.094 -0.130 0.000 1.048 140 V CA -1.011 61.249 62.300 -0.066 0.000 0.865 140 V CB 0.046 31.827 31.823 -0.070 0.000 1.043 140 V HN 0.844 nan 8.190 nan 0.000 0.474 141 W N 5.672 127.000 121.300 0.046 0.000 2.437 141 W HA 0.512 5.171 4.660 -0.002 0.000 0.312 141 W C -0.169 176.371 176.519 0.036 0.000 1.242 141 W CA -0.459 56.916 57.345 0.049 0.000 1.340 141 W CB 0.811 30.306 29.460 0.058 0.000 1.327 141 W HN 0.357 nan 8.180 nan 0.000 0.476 142 L N 5.521 126.878 121.223 0.223 0.000 2.272 142 L HA 0.431 4.771 4.340 -0.001 0.000 0.289 142 L C -0.661 176.330 176.870 0.203 0.000 1.032 142 L CA -0.245 54.694 54.840 0.164 0.000 0.810 142 L CB 0.606 42.722 42.059 0.095 0.000 1.205 142 L HN 0.291 nan 8.230 nan 0.000 0.422 143 D N 5.085 125.597 120.400 0.186 0.000 2.440 143 D HA 0.319 4.959 4.640 -0.001 0.000 0.239 143 D C -0.975 175.470 176.300 0.242 0.000 1.084 143 D CA -0.125 54.010 54.000 0.226 0.000 0.843 143 D CB 2.384 43.287 40.800 0.172 0.000 1.097 143 D HN 0.236 nan 8.370 nan 0.000 0.531 144 V N 3.587 123.682 119.914 0.301 0.000 2.347 144 V HA 0.236 4.355 4.120 -0.001 0.000 0.280 144 V C -0.874 175.454 176.094 0.389 0.000 1.021 144 V CA -0.610 61.850 62.300 0.266 0.000 0.847 144 V CB 0.825 32.736 31.823 0.147 0.000 0.990 144 V HN 0.375 nan 8.190 nan 0.000 0.444 145 Y N 3.407 123.738 120.300 0.052 0.000 2.328 145 Y HA 0.510 5.059 4.550 -0.001 0.000 0.336 145 Y C 0.122 176.057 175.900 0.058 0.000 0.960 145 Y CA -1.032 57.105 58.100 0.061 0.000 1.134 145 Y CB 2.071 40.567 38.460 0.061 0.000 1.166 145 Y HN 0.384 nan 8.280 nan 0.000 0.464 146 V N 6.377 126.364 119.914 0.122 0.000 2.408 146 V HA 0.121 4.240 4.120 -0.001 0.000 0.267 146 V C 0.770 176.948 176.094 0.139 0.000 1.047 146 V CA -0.002 62.367 62.300 0.115 0.000 0.937 146 V CB 0.696 32.601 31.823 0.136 0.000 0.999 146 V HN 0.806 nan 8.190 nan 0.000 0.472 147 L N 2.157 123.442 121.223 0.103 0.000 2.470 147 L HA 0.438 4.777 4.340 -0.001 0.000 0.219 147 L C 0.237 177.152 176.870 0.076 0.000 1.071 147 L CA 0.527 55.426 54.840 0.099 0.000 0.850 147 L CB 0.302 42.404 42.059 0.071 0.000 1.040 147 L HN 0.542 nan 8.230 nan 0.000 0.475 148 D N -1.025 119.406 120.400 0.052 0.000 2.855 148 D HA 0.187 4.827 4.640 -0.001 0.000 0.241 148 D C -1.592 174.723 176.300 0.026 0.000 1.277 148 D CA -0.442 53.583 54.000 0.041 0.000 0.918 148 D CB 1.398 42.209 40.800 0.017 0.000 1.462 148 D HN -0.103 nan 8.370 nan 0.000 0.559 149 Y N 2.134 122.383 120.300 -0.085 0.000 2.556 149 Y HA 0.455 5.005 4.550 -0.001 0.000 0.352 149 Y C 1.284 177.100 175.900 -0.139 0.000 1.006 149 Y CA 0.041 58.046 58.100 -0.158 0.000 1.277 149 Y CB 1.084 39.305 38.460 -0.398 0.000 1.136 149 Y HN 0.555 nan 8.280 nan 0.000 0.523 150 G N 2.740 111.471 108.800 -0.115 0.000 3.159 150 G HA2 0.430 4.389 3.960 -0.001 0.000 0.232 150 G HA3 0.430 4.389 3.960 -0.001 0.000 0.232 150 G C 0.380 175.244 174.900 -0.060 0.000 1.116 150 G CA 0.198 45.274 45.100 -0.039 0.000 0.767 150 G HN 1.121 nan 8.290 nan 0.000 0.547 151 G N 0.217 108.901 108.800 -0.192 0.000 2.663 151 G HA2 0.181 4.141 3.960 -0.001 0.000 0.686 151 G HA3 0.181 4.141 3.960 -0.001 0.000 0.686 151 G C -0.075 174.709 174.900 -0.193 0.000 1.246 151 G CA 0.048 45.078 45.100 -0.116 0.000 0.795 151 G HN 1.228 nan 8.290 nan 0.000 0.627 152 N N -1.235 117.392 118.700 -0.123 0.000 2.667 152 N HA -0.167 4.573 4.740 -0.001 0.000 0.263 152 N C 1.349 176.776 175.510 -0.138 0.000 1.038 152 N CA 1.603 54.597 53.050 -0.093 0.000 0.749 152 N CB -0.827 37.624 38.487 -0.059 0.000 0.892 152 N HN 1.427 nan 8.380 nan 0.000 0.546 153 V N 0.540 120.319 119.914 -0.224 0.000 2.453 153 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 153 V C 2.309 178.352 176.094 -0.086 0.000 1.048 153 V CA 1.500 63.662 62.300 -0.229 0.000 1.049 153 V CB -0.465 31.157 31.823 -0.334 0.000 0.672 153 V HN 0.579 nan 8.190 nan 0.000 0.457 154 L N 0.871 122.068 121.223 -0.044 0.000 2.013 154 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 154 L C 2.055 178.934 176.870 0.014 0.000 1.073 154 L CA 2.237 57.073 54.840 -0.006 0.000 0.753 154 L CB -0.950 41.110 42.059 0.001 0.000 0.890 154 L HN 0.317 nan 8.230 nan 0.000 0.432 155 D N -0.184 120.237 120.400 0.034 0.000 2.117 155 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 155 D C 2.198 178.526 176.300 0.046 0.000 0.987 155 D CA 1.544 55.590 54.000 0.076 0.000 0.829 155 D CB -0.342 40.559 40.800 0.169 0.000 0.961 155 D HN 0.506 nan 8.370 nan 0.000 0.460 156 A N 0.130 122.962 122.820 0.020 0.000 2.015 156 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 156 A C 2.415 179.995 177.584 -0.007 0.000 1.163 156 A CA 1.023 53.056 52.037 -0.006 0.000 0.646 156 A CB -0.757 18.223 19.000 -0.034 0.000 0.806 156 A HN 0.337 nan 8.150 nan 0.000 0.448 157 C N -1.438 117.862 119.300 0.001 0.000 2.489 157 C HA -0.054 4.405 4.460 -0.001 0.000 0.279 157 C C 2.975 177.981 174.990 0.026 0.000 1.266 157 C CA 1.372 60.400 59.018 0.017 0.000 1.707 157 C CB -1.424 26.328 27.740 0.021 0.000 2.059 157 C HN 0.626 nan 8.230 nan 0.000 0.481 158 T N 2.090 116.661 114.554 0.028 0.000 2.624 158 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 158 T C 1.680 176.398 174.700 0.031 0.000 1.041 158 T CA 1.681 63.802 62.100 0.035 0.000 1.159 158 T CB -0.462 68.431 68.868 0.041 0.000 0.863 158 T HN 0.460 nan 8.240 nan 0.000 0.434 159 L N 0.640 121.870 121.223 0.011 0.000 1.994 159 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 159 L C 3.132 179.999 176.870 -0.005 0.000 1.071 159 L CA 1.433 56.266 54.840 -0.011 0.000 0.745 159 L CB -0.848 41.183 42.059 -0.046 0.000 0.892 159 L HN 0.257 nan 8.230 nan 0.000 0.431 160 A N -0.553 122.264 122.820 -0.004 0.000 1.940 160 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 160 A C 2.502 180.106 177.584 0.035 0.000 1.176 160 A CA 2.196 54.236 52.037 0.006 0.000 0.631 160 A CB -0.561 18.444 19.000 0.009 0.000 0.814 160 A HN 0.415 nan 8.150 nan 0.000 0.446 161 S N -0.576 115.151 115.700 0.045 0.000 2.338 161 S HA -0.113 4.356 4.470 -0.001 0.000 0.218 161 S C 1.931 176.577 174.600 0.076 0.000 1.032 161 S CA 1.315 59.550 58.200 0.059 0.000 0.999 161 S CB -0.599 62.635 63.200 0.056 0.000 0.905 161 S HN 0.335 nan 8.310 nan 0.000 0.439 162 V N 2.309 122.276 119.914 0.088 0.000 2.282 162 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 162 V C 2.648 178.860 176.094 0.197 0.000 1.057 162 V CA 1.920 64.311 62.300 0.152 0.000 1.032 162 V CB -1.241 30.656 31.823 0.123 0.000 0.645 162 V HN 0.549 nan 8.190 nan 0.000 0.447 163 A N -0.256 122.626 122.820 0.103 0.000 1.877 163 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 163 A C 2.438 180.088 177.584 0.110 0.000 1.186 163 A CA 2.164 54.255 52.037 0.091 0.000 0.620 163 A CB -0.855 18.160 19.000 0.025 0.000 0.822 163 A HN 0.599 nan 8.150 nan 0.000 0.443 164 A N -0.244 122.624 122.820 0.080 0.000 1.908 164 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 164 A C 2.186 179.800 177.584 0.051 0.000 1.181 164 A CA 1.574 53.649 52.037 0.063 0.000 0.627 164 A CB -0.651 18.382 19.000 0.055 0.000 0.818 164 A HN 0.481 nan 8.150 nan 0.000 0.445 165 L N -2.437 118.819 121.223 0.054 0.000 2.046 165 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 165 L C 2.530 179.358 176.870 -0.071 0.000 1.077 165 L CA 1.500 56.328 54.840 -0.020 0.000 0.747 165 L CB -0.631 41.408 42.059 -0.033 0.000 0.896 165 L HN 0.453 nan 8.230 nan 0.000 0.432 166 Y N -0.489 119.794 120.300 -0.029 0.000 2.421 166 Y HA -0.187 4.362 4.550 -0.001 0.000 0.292 166 Y C 2.468 178.346 175.900 -0.036 0.000 1.136 166 Y CA 1.305 59.386 58.100 -0.031 0.000 1.255 166 Y CB -0.288 38.165 38.460 -0.012 0.000 0.991 166 Y HN 0.275 nan 8.280 nan 0.000 0.552 167 N N -0.370 118.384 118.700 0.091 0.000 2.467 167 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 167 N C -0.244 175.249 175.510 -0.028 0.000 1.106 167 N CA 0.249 53.322 53.050 0.039 0.000 0.892 167 N CB 0.187 38.704 38.487 0.050 0.000 0.969 167 N HN 0.107 nan 8.380 nan 0.000 0.454 168 T N 1.613 116.124 114.554 -0.071 0.000 2.870 168 T HA 0.119 4.468 4.350 -0.001 0.000 0.300 168 T C -0.056 174.519 174.700 -0.208 0.000 0.989 168 T CA 0.251 62.273 62.100 -0.131 0.000 1.139 168 T CB 1.122 69.900 68.868 -0.151 0.000 0.920 168 T HN -0.012 nan 8.240 nan 0.000 0.537 169 K N 2.603 122.838 120.400 -0.275 0.000 2.213 169 K HA 0.502 4.821 4.320 -0.001 0.000 0.270 169 K C -0.530 175.641 176.600 -0.715 0.000 1.002 169 K CA -0.467 55.555 56.287 -0.442 0.000 0.868 169 K CB 1.193 33.420 32.500 -0.456 0.000 1.093 169 K HN 0.333 nan 8.250 nan 0.000 0.454 170 V N 4.115 123.652 119.914 -0.628 0.000 2.686 170 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 170 V C -0.286 175.432 176.094 -0.627 0.000 1.057 170 V CA -0.603 61.297 62.300 -0.667 0.000 1.012 170 V CB 0.432 31.969 31.823 -0.477 0.000 1.006 170 V HN 0.578 nan 8.190 nan 0.000 0.477 171 Y N 0.650 120.877 120.300 -0.121 0.000 2.631 171 Y HA 0.637 5.186 4.550 -0.001 0.000 0.328 171 Y C 0.736 176.723 175.900 0.144 0.000 1.118 171 Y CA -0.881 57.243 58.100 0.040 0.000 1.206 171 Y CB 0.908 39.414 38.460 0.077 0.000 1.337 171 Y HN 0.601 nan 8.280 nan 0.000 0.515 172 K N 0.243 120.837 120.400 0.323 0.000 2.382 172 K HA 0.526 4.845 4.320 -0.001 0.000 0.275 172 K C -0.789 175.947 176.600 0.227 0.000 1.009 172 K CA -0.387 56.030 56.287 0.216 0.000 0.970 172 K CB -0.218 32.370 32.500 0.146 0.000 0.934 172 K HN 0.536 nan 8.250 nan 0.000 0.479 173 V N 0.727 120.744 119.914 0.171 0.000 2.250 173 V HA 0.514 4.633 4.120 -0.001 0.000 0.268 173 V C 0.486 176.612 176.094 0.053 0.000 1.043 173 V CA -0.668 61.703 62.300 0.119 0.000 0.814 173 V CB 0.096 31.978 31.823 0.099 0.000 1.072 173 V HN 0.951 nan 8.190 nan 0.000 0.451 174 E N 2.199 122.426 120.200 0.044 0.000 2.220 174 E HA 0.528 4.878 4.350 -0.001 0.000 0.272 174 E C 0.368 176.971 176.600 0.004 0.000 1.099 174 E CA 0.546 56.960 56.400 0.024 0.000 0.907 174 E CB 0.419 30.133 29.700 0.023 0.000 1.022 174 E HN 1.088 nan 8.360 nan 0.000 0.428 181 S N 0.243 115.932 115.700 -0.018 0.000 2.570 181 S HA 0.855 5.324 4.470 -0.001 0.000 0.286 181 S C -0.484 174.124 174.600 0.014 0.000 1.099 181 S CA -0.172 58.026 58.200 -0.004 0.000 0.913 181 S CB 1.592 64.792 63.200 0.001 0.000 1.085 181 S HN 1.628 nan 8.310 nan 0.000 0.480 182 V N 2.607 122.542 119.914 0.036 0.000 2.644 182 V HA 0.520 4.640 4.120 -0.001 0.000 0.295 182 V C 0.318 176.444 176.094 0.053 0.000 1.053 182 V CA -1.012 61.345 62.300 0.095 0.000 0.987 182 V CB 1.457 33.375 31.823 0.158 0.000 1.006 182 V HN 0.901 nan 8.190 nan 0.000 0.472 183 N N 2.737 121.479 118.700 0.070 0.000 2.524 183 N HA 0.265 5.004 4.740 -0.001 0.000 0.261 183 N C 0.044 175.494 175.510 -0.100 0.000 0.998 183 N CA -0.571 52.480 53.050 0.002 0.000 0.915 183 N CB 1.090 39.599 38.487 0.036 0.000 1.187 183 N HN 0.642 nan 8.380 nan 0.000 0.507 184 K N 2.070 122.303 120.400 -0.279 0.000 2.627 184 K HA 0.052 4.372 4.320 -0.001 0.000 0.212 184 K C 0.213 176.503 176.600 -0.517 0.000 1.041 184 K CA 0.047 55.884 56.287 -0.750 0.000 1.205 184 K CB -0.029 32.084 32.500 -0.644 0.000 0.936 184 K HN 0.588 nan 8.250 nan 0.000 0.489 185 N N -1.599 117.004 118.700 -0.163 0.000 2.081 185 N HA -0.039 4.700 4.740 -0.001 0.000 0.230 185 N C -0.361 175.203 175.510 0.090 0.000 1.351 185 N CA -0.066 52.983 53.050 -0.001 0.000 0.840 185 N CB 0.127 38.602 38.487 -0.020 0.000 1.189 185 N HN 0.036 nan 8.380 nan 0.000 0.503 186 E N 1.048 121.323 120.200 0.125 0.000 2.028 186 E HA 0.512 4.861 4.350 -0.001 0.000 0.266 186 E C -0.602 176.137 176.600 0.231 0.000 0.962 186 E CA -0.769 55.715 56.400 0.141 0.000 0.784 186 E CB 0.691 30.449 29.700 0.097 0.000 1.114 186 E HN 0.198 nan 8.360 nan 0.000 0.414 187 V N 3.730 123.755 119.914 0.186 0.000 2.439 187 V HA 0.004 4.123 4.120 -0.001 0.000 0.271 187 V C 1.575 177.676 176.094 0.011 0.000 1.040 187 V CA -0.014 62.331 62.300 0.075 0.000 1.002 187 V CB 1.014 32.835 31.823 -0.003 0.000 1.000 187 V HN 0.732 nan 8.190 nan 0.000 0.477 188 V N 4.504 124.406 119.914 -0.021 0.000 2.446 188 V HA 0.309 4.429 4.120 -0.001 0.000 0.244 188 V C 1.254 177.316 176.094 -0.052 0.000 1.039 188 V CA 1.978 64.272 62.300 -0.010 0.000 1.045 188 V CB 0.095 31.939 31.823 0.035 0.000 0.681 188 V HN 1.064 nan 8.190 nan 0.000 0.459 189 G N -1.152 107.578 108.800 -0.116 0.000 2.474 189 G HA2 0.323 4.282 3.960 -0.001 0.000 0.234 189 G HA3 0.323 4.282 3.960 -0.001 0.000 0.234 189 G C -1.441 173.355 174.900 -0.174 0.000 1.204 189 G CA -0.625 44.405 45.100 -0.117 0.000 0.939 189 G HN 0.034 nan 8.290 nan 0.000 0.491 190 K N -0.703 119.601 120.400 -0.161 0.000 2.313 190 K HA 0.647 4.966 4.320 -0.001 0.000 0.235 190 K C -1.028 175.436 176.600 -0.226 0.000 1.035 190 K CA -0.944 55.227 56.287 -0.194 0.000 0.868 190 K CB 2.146 34.556 32.500 -0.150 0.000 1.232 190 K HN 0.206 nan 8.250 nan 0.000 0.459 191 L N 3.058 124.124 121.223 -0.263 0.000 2.456 191 L HA 0.107 4.447 4.340 -0.001 0.000 0.272 191 L C -1.907 174.810 176.870 -0.254 0.000 1.189 191 L CA -1.429 53.247 54.840 -0.273 0.000 0.846 191 L CB -0.160 41.727 42.059 -0.287 0.000 1.111 191 L HN 0.394 nan 8.230 nan 0.000 0.475 192 P HA 0.099 nan 4.420 nan 0.000 0.249 192 P C -0.892 176.277 177.300 -0.218 0.000 1.737 192 P CA 0.082 63.077 63.100 -0.175 0.000 1.128 192 P CB -0.241 31.386 31.700 -0.122 0.000 1.942 193 L N 3.038 124.092 121.223 -0.282 0.000 2.282 193 L HA 0.309 4.649 4.340 -0.001 0.000 0.288 193 L C 1.641 178.361 176.870 -0.249 0.000 1.033 193 L CA -0.591 54.048 54.840 -0.336 0.000 0.807 193 L CB 0.966 42.632 42.059 -0.655 0.000 1.209 193 L HN 0.055 nan 8.230 nan 0.000 0.423 194 N N 2.149 120.641 118.700 -0.345 0.000 2.207 194 N HA -0.041 4.699 4.740 -0.001 0.000 0.182 194 N C -0.692 174.623 175.510 -0.326 0.000 1.020 194 N CA 1.164 53.942 53.050 -0.453 0.000 0.858 194 N CB 0.248 38.253 38.487 -0.804 0.000 0.991 194 N HN 0.555 nan 8.380 nan 0.000 0.427 195 Y N -2.767 117.611 120.300 0.131 0.000 2.732 195 Y HA 0.502 5.052 4.550 -0.001 0.000 0.342 195 Y C -2.996 173.042 175.900 0.230 0.000 1.203 195 Y CA -2.605 55.601 58.100 0.177 0.000 1.092 195 Y CB -0.003 38.511 38.460 0.090 0.000 1.345 195 Y HN -0.192 nan 8.280 nan 0.000 0.458 196 P HA 0.426 nan 4.420 nan 0.000 0.274 196 P C -0.960 176.490 177.300 0.250 0.000 1.256 196 P CA -0.272 62.982 63.100 0.255 0.000 0.795 196 P CB 2.089 33.776 31.700 -0.020 0.000 1.038 197 V N 0.699 120.720 119.914 0.178 0.000 2.760 197 V HA 0.370 4.489 4.120 -0.001 0.000 0.309 197 V C 0.019 176.170 176.094 0.095 0.000 1.077 197 V CA -0.744 61.642 62.300 0.143 0.000 0.910 197 V CB 2.326 34.246 31.823 0.160 0.000 1.008 197 V HN 0.490 nan 8.190 nan 0.000 0.424 198 V N 1.431 121.405 119.914 0.100 0.000 2.715 198 V HA 0.811 4.930 4.120 -0.001 0.000 0.310 198 V C -0.261 175.912 176.094 0.132 0.000 1.054 198 V CA -0.370 61.983 62.300 0.088 0.000 0.928 198 V CB 1.937 33.791 31.823 0.053 0.000 1.007 198 V HN 0.778 nan 8.190 nan 0.000 0.437 199 T N 5.248 119.869 114.554 0.112 0.000 2.779 199 T HA 0.737 5.086 4.350 -0.001 0.000 0.280 199 T C -0.619 174.198 174.700 0.194 0.000 0.987 199 T CA 0.026 62.205 62.100 0.131 0.000 0.966 199 T CB 1.071 69.983 68.868 0.073 0.000 0.933 199 T HN 0.583 nan 8.240 nan 0.000 0.442 200 I N 2.649 123.383 120.570 0.274 0.000 2.362 200 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 200 I C 0.184 176.469 176.117 0.280 0.000 0.994 200 I CA -0.053 61.450 61.300 0.339 0.000 1.158 200 I CB 1.873 40.111 38.000 0.396 0.000 1.315 200 I HN 0.495 nan 8.210 nan 0.000 0.451 201 S N 4.981 120.795 115.700 0.189 0.000 2.442 201 S HA 0.646 5.116 4.470 -0.001 0.000 0.297 201 S C -0.423 174.226 174.600 0.081 0.000 1.131 201 S CA -0.610 57.654 58.200 0.107 0.000 1.092 201 S CB 1.350 64.577 63.200 0.044 0.000 0.998 201 S HN 0.279 nan 8.310 nan 0.000 0.478 202 V N 2.854 122.837 119.914 0.114 0.000 2.409 202 V HA 0.695 4.814 4.120 -0.001 0.000 0.291 202 V C 0.122 176.250 176.094 0.057 0.000 1.020 202 V CA -0.806 61.545 62.300 0.085 0.000 0.848 202 V CB 1.286 33.203 31.823 0.156 0.000 0.990 202 V HN 0.951 nan 8.190 nan 0.000 0.430 203 A N 4.254 127.089 122.820 0.025 0.000 2.292 203 A HA 0.709 5.029 4.320 -0.001 0.000 0.319 203 A C -0.092 177.523 177.584 0.051 0.000 1.206 203 A CA -0.678 51.382 52.037 0.038 0.000 0.835 203 A CB 0.731 19.755 19.000 0.039 0.000 1.164 203 A HN 0.878 nan 8.150 nan 0.000 0.505 204 K N 2.640 123.078 120.400 0.064 0.000 2.263 204 K HA 0.463 4.782 4.320 -0.001 0.000 0.282 204 K C -1.316 175.349 176.600 0.108 0.000 1.089 204 K CA -0.023 56.309 56.287 0.076 0.000 0.907 204 K CB 0.490 33.024 32.500 0.056 0.000 1.148 204 K HN 0.308 nan 8.250 nan 0.000 0.470 205 V N 5.165 125.183 119.914 0.173 0.000 2.384 205 V HA 0.213 4.332 4.120 -0.001 0.000 0.287 205 V C 0.521 176.771 176.094 0.259 0.000 1.020 205 V CA -0.389 62.054 62.300 0.238 0.000 0.850 205 V CB 0.656 32.722 31.823 0.405 0.000 0.987 205 V HN 1.139 nan 8.190 nan 0.000 0.436 206 D N 3.546 124.043 120.400 0.163 0.000 4.134 206 D HA -0.313 4.326 4.640 -0.001 0.000 0.141 206 D C 1.501 177.811 176.300 0.018 0.000 0.779 206 D CA 2.436 56.503 54.000 0.112 0.000 1.126 206 D CB -0.314 40.606 40.800 0.200 0.000 0.523 206 D HN 0.790 nan 8.370 nan 0.000 0.513 207 K N -0.621 119.705 120.400 -0.124 0.000 2.358 207 K HA 0.175 4.494 4.320 -0.001 0.000 0.200 207 K C 0.084 176.478 176.600 -0.343 0.000 1.030 207 K CA -0.201 55.918 56.287 -0.281 0.000 1.097 207 K CB 0.250 32.506 32.500 -0.406 0.000 0.862 207 K HN 0.390 nan 8.250 nan 0.000 0.534 208 Y N 1.393 121.733 120.300 0.066 0.000 2.403 208 Y HA 0.429 4.979 4.550 -0.001 0.000 0.323 208 Y C 0.126 176.011 175.900 -0.024 0.000 1.226 208 Y CA -1.160 56.949 58.100 0.014 0.000 1.235 208 Y CB 1.128 39.597 38.460 0.015 0.000 1.248 208 Y HN -0.168 nan 8.280 nan 0.000 0.489 209 L N 2.263 123.537 121.223 0.085 0.000 2.329 209 L HA 0.723 5.062 4.340 -0.001 0.000 0.279 209 L C -1.115 175.706 176.870 -0.081 0.000 1.014 209 L CA -1.007 53.841 54.840 0.013 0.000 0.814 209 L CB 1.717 43.787 42.059 0.019 0.000 1.257 209 L HN 0.327 nan 8.230 nan 0.000 0.424 210 V N 3.303 123.157 119.914 -0.100 0.000 2.623 210 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 210 V C -0.192 175.826 176.094 -0.126 0.000 1.054 210 V CA -0.652 61.535 62.300 -0.188 0.000 0.882 210 V CB 2.529 34.180 31.823 -0.288 0.000 1.002 210 V HN 0.401 nan 8.190 nan 0.000 0.424 211 V N 3.826 123.646 119.914 -0.156 0.000 2.498 211 V HA 0.335 4.455 4.120 -0.001 0.000 0.279 211 V C 0.359 176.248 176.094 -0.342 0.000 1.048 211 V CA -0.007 62.177 62.300 -0.193 0.000 0.967 211 V CB 1.116 32.838 31.823 -0.169 0.000 0.988 211 V HN 1.137 nan 8.190 nan 0.000 0.473 212 D N 4.212 124.373 120.400 -0.398 0.000 3.278 212 D HA -0.119 4.521 4.640 -0.001 0.000 0.233 212 D C -2.344 173.822 176.300 -0.224 0.000 1.149 212 D CA -0.066 53.669 54.000 -0.441 0.000 0.957 212 D CB 0.038 40.260 40.800 -0.964 0.000 0.913 212 D HN 0.409 nan 8.370 nan 0.000 0.409 213 P HA 0.161 nan 4.420 nan 0.000 0.276 213 P C -0.012 177.270 177.300 -0.029 0.000 1.230 213 P CA -0.221 62.854 63.100 -0.042 0.000 0.776 213 P CB 0.864 32.564 31.700 0.000 0.000 0.888 214 D N 2.633 123.033 120.400 -0.001 0.000 2.469 214 D HA 0.004 4.644 4.640 -0.001 0.000 0.278 214 D C 1.276 177.592 176.300 0.027 0.000 1.231 214 D CA -0.486 53.517 54.000 0.005 0.000 1.075 214 D CB -0.273 40.535 40.800 0.012 0.000 1.121 214 D HN 0.070 nan 8.370 nan 0.000 0.571 215 L N -0.003 121.239 121.223 0.032 0.000 2.017 215 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 215 L C 1.629 178.522 176.870 0.038 0.000 1.073 215 L CA 1.939 56.804 54.840 0.043 0.000 0.745 215 L CB -1.005 41.082 42.059 0.047 0.000 0.894 215 L HN 0.381 nan 8.230 nan 0.000 0.432 216 D N -0.467 119.956 120.400 0.038 0.000 2.092 216 D HA -0.218 4.422 4.640 -0.001 0.000 0.193 216 D C 2.027 178.350 176.300 0.040 0.000 0.994 216 D CA 1.625 55.645 54.000 0.032 0.000 0.828 216 D CB 0.037 40.850 40.800 0.021 0.000 0.963 216 D HN 0.504 nan 8.370 nan 0.000 0.450 217 E N 0.634 120.871 120.200 0.062 0.000 2.118 217 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 217 E C 2.062 178.714 176.600 0.086 0.000 0.992 217 E CA 0.720 57.182 56.400 0.104 0.000 0.804 217 E CB 0.039 29.828 29.700 0.149 0.000 0.741 217 E HN 0.378 nan 8.360 nan 0.000 0.458 218 E N 0.223 120.461 120.200 0.063 0.000 2.072 218 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 218 E C 2.189 178.819 176.600 0.051 0.000 0.985 218 E CA 1.325 57.761 56.400 0.059 0.000 0.801 218 E CB 0.000 29.740 29.700 0.067 0.000 0.750 218 E HN 0.217 nan 8.360 nan 0.000 0.452 219 S N 0.873 116.597 115.700 0.041 0.000 2.507 219 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 219 S C 1.954 176.574 174.600 0.034 0.000 0.988 219 S CA 0.811 59.031 58.200 0.033 0.000 0.944 219 S CB -0.513 62.706 63.200 0.031 0.000 0.762 219 S HN 0.424 nan 8.310 nan 0.000 0.526 220 I N -1.304 119.290 120.570 0.040 0.000 4.139 220 I HA 0.391 4.560 4.170 -0.001 0.000 0.335 220 I C 0.749 176.901 176.117 0.058 0.000 1.327 220 I CA -0.832 60.491 61.300 0.038 0.000 1.112 220 I CB -0.011 37.999 38.000 0.018 0.000 1.058 220 I HN 0.226 nan 8.210 nan 0.000 0.396 221 M N 0.799 120.442 119.600 0.071 0.000 2.245 221 M HA 0.236 4.715 4.480 -0.001 0.000 0.330 221 M C -0.001 176.335 176.300 0.061 0.000 1.098 221 M CA 0.423 55.773 55.300 0.083 0.000 1.172 221 M CB 0.700 33.349 32.600 0.081 0.000 1.467 221 M HN -0.082 nan 8.290 nan 0.000 0.454 222 D N 1.963 122.400 120.400 0.061 0.000 2.091 222 D HA 0.243 4.883 4.640 -0.001 0.000 0.199 222 D C 0.409 176.730 176.300 0.035 0.000 0.980 222 D CA 1.688 55.714 54.000 0.044 0.000 0.831 222 D CB 0.059 40.883 40.800 0.041 0.000 0.987 222 D HN 0.747 nan 8.370 nan 0.000 0.460 223 A N -0.739 122.104 122.820 0.038 0.000 2.601 223 A HA 0.568 4.888 4.320 -0.001 0.000 0.291 223 A C -1.358 176.244 177.584 0.029 0.000 1.075 223 A CA -0.864 51.190 52.037 0.027 0.000 0.671 223 A CB 1.504 20.515 19.000 0.018 0.000 1.277 223 A HN 0.051 nan 8.150 nan 0.000 0.417 224 K N 0.308 120.718 120.400 0.017 0.000 2.395 224 K HA 0.878 5.197 4.320 -0.001 0.000 0.247 224 K C -1.501 175.087 176.600 -0.020 0.000 0.973 224 K CA -0.629 55.666 56.287 0.013 0.000 0.828 224 K CB 2.298 34.807 32.500 0.015 0.000 1.272 224 K HN 0.807 nan 8.250 nan 0.000 0.439 225 I N 1.177 121.730 120.570 -0.028 0.000 2.582 225 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 225 I C -1.525 174.462 176.117 -0.218 0.000 1.066 225 I CA -0.480 60.732 61.300 -0.147 0.000 1.053 225 I CB 2.400 40.316 38.000 -0.140 0.000 1.241 225 I HN 0.815 nan 8.210 nan 0.000 0.421 226 S N 6.669 122.140 115.700 -0.382 0.000 2.473 226 S HA 0.638 5.107 4.470 -0.001 0.000 0.307 226 S C -1.033 173.265 174.600 -0.503 0.000 1.094 226 S CA -0.371 57.671 58.200 -0.265 0.000 1.070 226 S CB 1.152 64.282 63.200 -0.116 0.000 1.019 226 S HN 0.381 nan 8.310 nan 0.000 0.480 227 F N 1.261 121.189 119.950 -0.038 0.000 2.467 227 F HA 0.470 4.996 4.527 -0.001 0.000 0.336 227 F C 0.628 176.273 175.800 -0.258 0.000 1.123 227 F CA -0.584 57.298 58.000 -0.196 0.000 0.964 227 F CB 1.776 40.654 39.000 -0.204 0.000 1.136 227 F HN 0.367 nan 8.300 nan 0.000 0.447 228 S N 2.772 118.361 115.700 -0.186 0.000 2.489 228 S HA 0.602 5.071 4.470 -0.001 0.000 0.291 228 S C -1.283 173.137 174.600 -0.299 0.000 1.151 228 S CA -0.552 57.571 58.200 -0.129 0.000 1.082 228 S CB 0.581 63.745 63.200 -0.060 0.000 1.019 228 S HN 0.445 nan 8.310 nan 0.000 0.492 229 Y N 0.715 121.052 120.300 0.061 0.000 2.477 229 Y HA 0.422 4.972 4.550 -0.001 0.000 0.347 229 Y C 0.935 176.819 175.900 -0.027 0.000 0.981 229 Y CA -0.969 57.141 58.100 0.016 0.000 1.033 229 Y CB 1.722 40.184 38.460 0.004 0.000 1.245 229 Y HN 0.660 nan 8.280 nan 0.000 0.455 230 T N -1.038 113.561 114.554 0.076 0.000 2.874 230 T HA 0.268 4.617 4.350 -0.001 0.000 0.281 230 T C -2.173 172.440 174.700 -0.145 0.000 0.994 230 T CA -2.121 59.889 62.100 -0.150 0.000 1.015 230 T CB 1.552 70.173 68.868 -0.410 0.000 1.028 230 T HN 0.308 nan 8.240 nan 0.000 0.523 231 P HA -0.092 nan 4.420 nan 0.000 0.218 231 P C 1.096 178.320 177.300 -0.127 0.000 1.148 231 P CA 1.049 64.066 63.100 -0.139 0.000 0.822 231 P CB -0.071 31.557 31.700 -0.120 0.000 0.784 232 D N -1.085 119.217 120.400 -0.164 0.000 2.363 232 D HA -0.060 4.579 4.640 -0.001 0.000 0.226 232 D C 0.491 176.750 176.300 -0.067 0.000 1.020 232 D CA 0.137 54.075 54.000 -0.105 0.000 0.892 232 D CB -0.558 40.181 40.800 -0.103 0.000 0.900 232 D HN -0.053 nan 8.370 nan 0.000 0.531 233 L N -0.751 120.444 121.223 -0.046 0.000 3.600 233 L HA -0.187 4.152 4.340 -0.001 0.000 0.424 233 L C -0.064 176.877 176.870 0.117 0.000 1.260 233 L CA 0.300 55.149 54.840 0.015 0.000 0.883 233 L CB -2.292 39.706 42.059 -0.100 0.000 1.895 233 L HN 0.195 nan 8.230 nan 0.000 0.827 234 K N 0.407 120.865 120.400 0.097 0.000 2.201 234 K HA 0.573 4.892 4.320 -0.001 0.000 0.278 234 K C 0.460 177.130 176.600 0.116 0.000 1.027 234 K CA -0.721 55.617 56.287 0.085 0.000 0.909 234 K CB 0.662 33.173 32.500 0.017 0.000 1.062 234 K HN 0.238 nan 8.250 nan 0.000 0.465 235 I N 4.074 124.687 120.570 0.071 0.000 2.618 235 I HA -0.068 4.102 4.170 -0.001 0.000 0.284 235 I C 0.737 176.816 176.117 -0.063 0.000 1.146 235 I CA 0.058 61.298 61.300 -0.099 0.000 1.425 235 I CB 0.975 38.942 38.000 -0.054 0.000 1.383 235 I HN 0.418 nan 8.210 nan 0.000 0.562 236 V N 5.152 125.004 119.914 -0.103 0.000 3.337 236 V HA 0.493 4.612 4.120 -0.001 0.000 0.307 236 V C 0.283 176.352 176.094 -0.042 0.000 1.505 236 V CA 0.423 62.701 62.300 -0.036 0.000 1.072 236 V CB 0.656 32.482 31.823 0.006 0.000 0.929 236 V HN 0.965 nan 8.190 nan 0.000 0.455 237 G N 0.656 109.408 108.800 -0.080 0.000 2.433 237 G HA2 0.483 4.442 3.960 -0.001 0.000 0.306 237 G HA3 0.483 4.442 3.960 -0.001 0.000 0.306 237 G C -1.620 173.199 174.900 -0.135 0.000 1.627 237 G CA -0.487 44.564 45.100 -0.081 0.000 0.893 237 G HN 0.083 nan 8.290 nan 0.000 0.648 238 I N 0.516 120.993 120.570 -0.155 0.000 2.582 238 I HA 0.595 4.764 4.170 -0.001 0.000 0.292 238 I C -0.651 175.324 176.117 -0.237 0.000 1.066 238 I CA -0.896 60.228 61.300 -0.293 0.000 1.053 238 I CB 2.688 40.518 38.000 -0.285 0.000 1.241 238 I HN 0.450 nan 8.210 nan 0.000 0.421 239 Q N 5.448 125.075 119.800 -0.287 0.000 2.295 239 Q HA 0.302 4.641 4.340 -0.001 0.000 0.259 239 Q C -1.156 174.734 176.000 -0.185 0.000 0.966 239 Q CA -0.622 55.072 55.803 -0.182 0.000 0.763 239 Q CB 1.783 30.449 28.738 -0.121 0.000 1.283 239 Q HN 0.483 nan 8.270 nan 0.000 0.445 240 K N 1.892 122.208 120.400 -0.140 0.000 2.270 240 K HA 0.578 4.898 4.320 -0.001 0.000 0.276 240 K C -0.962 175.602 176.600 -0.059 0.000 1.023 240 K CA 0.032 56.261 56.287 -0.098 0.000 0.955 240 K CB 0.955 33.414 32.500 -0.068 0.000 0.975 240 K HN 0.610 nan 8.250 nan 0.000 0.471 241 S N 0.626 116.302 115.700 -0.039 0.000 2.536 241 S HA 0.730 5.200 4.470 -0.001 0.000 0.271 241 S C -1.377 173.222 174.600 -0.003 0.000 1.134 241 S CA 0.203 58.392 58.200 -0.019 0.000 0.897 241 S CB 1.611 64.801 63.200 -0.017 0.000 1.094 241 S HN 1.062 nan 8.310 nan 0.000 0.473 242 G N 2.491 111.294 108.800 0.005 0.000 2.539 242 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.686 242 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.686 242 G C -0.122 174.784 174.900 0.011 0.000 1.258 242 G CA -0.495 44.613 45.100 0.013 0.000 0.846 242 G HN 0.642 nan 8.290 nan 0.000 0.647 243 K N -0.123 120.286 120.400 0.014 0.000 2.211 243 K HA 0.058 4.377 4.320 -0.001 0.000 0.203 243 K C 1.805 178.412 176.600 0.012 0.000 1.050 243 K CA 1.218 57.512 56.287 0.012 0.000 0.945 243 K CB -0.019 32.490 32.500 0.014 0.000 0.732 243 K HN 0.754 nan 8.250 nan 0.000 0.451 244 G N 0.191 109.000 108.800 0.015 0.000 2.557 244 G HA2 0.308 4.268 3.960 -0.001 0.000 0.302 244 G HA3 0.308 4.268 3.960 -0.001 0.000 0.302 244 G C -0.389 174.518 174.900 0.012 0.000 1.311 244 G CA -0.559 44.550 45.100 0.015 0.000 1.030 244 G HN 0.205 nan 8.290 nan 0.000 0.509 245 S N -1.748 113.959 115.700 0.013 0.000 2.786 245 S HA 0.833 5.303 4.470 -0.001 0.000 0.307 245 S C -0.419 174.190 174.600 0.015 0.000 1.121 245 S CA -0.760 57.446 58.200 0.011 0.000 0.975 245 S CB 1.878 65.083 63.200 0.008 0.000 1.220 245 S HN 0.642 nan 8.310 nan 0.000 0.550 246 M N 1.831 121.439 119.600 0.014 0.000 2.365 246 M HA 0.361 4.840 4.480 -0.001 0.000 0.288 246 M C -0.510 175.800 176.300 0.018 0.000 1.152 246 M CA -0.339 54.972 55.300 0.019 0.000 0.948 246 M CB 2.353 34.968 32.600 0.025 0.000 1.729 246 M HN 1.071 nan 8.290 nan 0.000 0.487 247 S N 2.886 118.596 115.700 0.016 0.000 2.634 247 S HA 0.379 4.848 4.470 -0.001 0.000 0.261 247 S C 0.904 175.517 174.600 0.020 0.000 1.271 247 S CA -0.544 57.664 58.200 0.013 0.000 0.985 247 S CB 0.665 63.868 63.200 0.005 0.000 0.968 247 S HN 0.771 nan 8.310 nan 0.000 0.568 248 L N 0.819 122.053 121.223 0.017 0.000 2.017 248 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 248 L C 2.964 179.849 176.870 0.026 0.000 1.073 248 L CA 1.548 56.402 54.840 0.022 0.000 0.745 248 L CB -0.729 41.340 42.059 0.016 0.000 0.894 248 L HN 0.727 nan 8.230 nan 0.000 0.432 249 Q N -0.420 119.390 119.800 0.016 0.000 2.224 249 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 249 Q C 1.805 177.815 176.000 0.018 0.000 0.970 249 Q CA 1.085 56.896 55.803 0.013 0.000 0.865 249 Q CB -0.107 28.633 28.738 0.003 0.000 0.922 249 Q HN 0.410 nan 8.270 nan 0.000 0.445 250 D N 0.727 121.140 120.400 0.021 0.000 2.104 250 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 250 D C 1.806 178.142 176.300 0.059 0.000 0.994 250 D CA 1.129 55.148 54.000 0.031 0.000 0.830 250 D CB -0.063 40.755 40.800 0.030 0.000 0.959 250 D HN 0.270 nan 8.370 nan 0.000 0.452 251 I N 0.891 121.506 120.570 0.076 0.000 2.252 251 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 251 I C 2.242 178.427 176.117 0.113 0.000 1.102 251 I CA 0.840 62.220 61.300 0.133 0.000 1.385 251 I CB -0.133 37.943 38.000 0.127 0.000 1.064 251 I HN -0.071 nan 8.210 nan 0.000 0.414 252 D N 0.925 121.361 120.400 0.059 0.000 2.103 252 D HA -0.252 4.388 4.640 -0.001 0.000 0.190 252 D C 2.175 178.469 176.300 -0.010 0.000 0.997 252 D CA 1.839 55.852 54.000 0.022 0.000 0.833 252 D CB -0.100 40.708 40.800 0.013 0.000 0.961 252 D HN 0.366 nan 8.370 nan 0.000 0.447 253 Q N -0.061 119.738 119.800 -0.002 0.000 2.084 253 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 253 Q C 2.291 178.275 176.000 -0.026 0.000 0.978 253 Q CA 1.499 57.292 55.803 -0.016 0.000 0.844 253 Q CB -0.199 28.537 28.738 -0.004 0.000 0.898 253 Q HN 0.324 nan 8.270 nan 0.000 0.426 254 A N 1.657 124.488 122.820 0.019 0.000 1.873 254 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 254 A C 2.029 179.537 177.584 -0.126 0.000 1.193 254 A CA 2.031 54.107 52.037 0.064 0.000 0.629 254 A CB -0.694 18.448 19.000 0.236 0.000 0.826 254 A HN 0.478 nan 8.150 nan 0.000 0.447 255 E N 0.404 120.385 120.200 -0.364 0.000 2.077 255 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 255 E C 1.647 178.021 176.600 -0.378 0.000 0.989 255 E CA 1.886 57.763 56.400 -0.871 0.000 0.800 255 E CB -0.563 28.685 29.700 -0.752 0.000 0.746 255 E HN 0.488 nan 8.360 nan 0.000 0.452 256 N N -0.154 118.426 118.700 -0.201 0.000 2.036 256 N HA -0.136 4.604 4.740 -0.001 0.000 0.195 256 N C 1.685 177.122 175.510 -0.122 0.000 1.037 256 N CA 2.342 55.314 53.050 -0.130 0.000 0.855 256 N CB -0.824 37.614 38.487 -0.081 0.000 1.033 256 N HN 0.386 nan 8.380 nan 0.000 0.423 257 T N 0.493 114.989 114.554 -0.097 0.000 2.701 257 T HA -0.046 4.304 4.350 -0.001 0.000 0.263 257 T C 1.955 176.620 174.700 -0.059 0.000 1.040 257 T CA 1.475 63.538 62.100 -0.062 0.000 1.147 257 T CB -0.691 68.159 68.868 -0.031 0.000 0.865 257 T HN 0.333 nan 8.240 nan 0.000 0.426 258 A N 1.679 124.466 122.820 -0.055 0.000 1.927 258 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 258 A C 2.318 179.871 177.584 -0.052 0.000 1.185 258 A CA 2.263 54.329 52.037 0.048 0.000 0.639 258 A CB -0.670 18.380 19.000 0.083 0.000 0.820 258 A HN 0.443 nan 8.150 nan 0.000 0.451 259 R N -0.082 120.273 120.500 -0.242 0.000 2.057 259 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 259 R C 2.409 178.486 176.300 -0.370 0.000 1.136 259 R CA 1.692 57.442 56.100 -0.582 0.000 0.952 259 R CB -0.283 29.744 30.300 -0.456 0.000 0.848 259 R HN 0.638 nan 8.270 nan 0.000 0.430 260 S N -1.126 114.450 115.700 -0.208 0.000 2.555 260 S HA -0.031 4.438 4.470 -0.001 0.000 0.230 260 S C 1.372 175.913 174.600 -0.098 0.000 0.978 260 S CA 1.144 59.259 58.200 -0.142 0.000 0.934 260 S CB 0.167 63.308 63.200 -0.098 0.000 0.766 260 S HN 0.292 nan 8.310 nan 0.000 0.533 261 T N 2.096 116.604 114.554 -0.077 0.000 2.939 261 T HA 0.313 4.662 4.350 -0.001 0.000 0.254 261 T C 2.287 176.960 174.700 -0.046 0.000 1.041 261 T CA 0.743 62.842 62.100 -0.002 0.000 1.142 261 T CB -0.663 68.273 68.868 0.114 0.000 0.874 261 T HN 0.551 nan 8.240 nan 0.000 0.452 262 A N 1.760 124.512 122.820 -0.113 0.000 1.927 262 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 262 A C 2.515 180.014 177.584 -0.142 0.000 1.185 262 A CA 2.028 53.979 52.037 -0.144 0.000 0.639 262 A CB -1.343 17.437 19.000 -0.367 0.000 0.820 262 A HN 0.366 nan 8.150 nan 0.000 0.451 263 V N -0.132 119.686 119.914 -0.161 0.000 2.255 263 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 263 V C 2.401 178.439 176.094 -0.094 0.000 1.051 263 V CA 2.565 64.791 62.300 -0.123 0.000 1.018 263 V CB -0.951 30.803 31.823 -0.115 0.000 0.641 263 V HN 0.581 nan 8.190 nan 0.000 0.445 264 K N -0.118 120.232 120.400 -0.083 0.000 2.026 264 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 264 K C 2.116 178.661 176.600 -0.093 0.000 1.048 264 K CA 1.563 57.809 56.287 -0.069 0.000 0.929 264 K CB -0.465 32.010 32.500 -0.042 0.000 0.713 264 K HN 0.273 nan 8.250 nan 0.000 0.439 265 L N 1.143 122.285 121.223 -0.135 0.000 2.056 265 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 265 L C 1.902 178.691 176.870 -0.135 0.000 1.078 265 L CA 1.387 56.103 54.840 -0.207 0.000 0.749 265 L CB -0.221 41.630 42.059 -0.347 0.000 0.901 265 L HN 0.146 nan 8.230 nan 0.000 0.433 266 L N -0.771 120.391 121.223 -0.102 0.000 2.046 266 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 266 L C 2.480 179.309 176.870 -0.069 0.000 1.077 266 L CA 1.486 56.281 54.840 -0.076 0.000 0.747 266 L CB -0.408 41.612 42.059 -0.066 0.000 0.896 266 L HN 0.346 nan 8.230 nan 0.000 0.432 267 E N -0.640 119.519 120.200 -0.069 0.000 2.153 267 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 267 E C 2.033 178.600 176.600 -0.055 0.000 0.988 267 E CA 1.034 57.398 56.400 -0.060 0.000 0.811 267 E CB 0.029 29.695 29.700 -0.057 0.000 0.746 267 E HN 0.452 nan 8.360 nan 0.000 0.466 268 E N 0.417 120.588 120.200 -0.048 0.000 2.112 268 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 268 E C 2.108 178.745 176.600 0.062 0.000 0.979 268 E CA 0.205 56.596 56.400 -0.015 0.000 0.814 268 E CB 0.124 29.819 29.700 -0.009 0.000 0.762 268 E HN 0.095 nan 8.360 nan 0.000 0.460 269 L N 1.688 122.922 121.223 0.017 0.000 2.046 269 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 269 L C 1.907 178.773 176.870 -0.006 0.000 1.077 269 L CA 1.852 56.704 54.840 0.020 0.000 0.747 269 L CB -0.196 41.830 42.059 -0.055 0.000 0.896 269 L HN -0.083 nan 8.230 nan 0.000 0.432 270 K N -0.474 119.892 120.400 -0.056 0.000 2.097 270 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 270 K C 2.114 178.672 176.600 -0.070 0.000 1.050 270 K CA 1.526 57.759 56.287 -0.090 0.000 0.938 270 K CB -0.116 32.332 32.500 -0.086 0.000 0.718 270 K HN 0.331 nan 8.250 nan 0.000 0.442 271 K N -0.082 120.275 120.400 -0.072 0.000 2.063 271 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 271 K C 1.933 178.446 176.600 -0.145 0.000 1.048 271 K CA 1.576 57.789 56.287 -0.123 0.000 0.928 271 K CB -0.177 32.217 32.500 -0.177 0.000 0.713 271 K HN 0.279 nan 8.250 nan 0.000 0.442 272 H N 0.004 119.040 119.070 -0.057 0.000 2.423 272 H HA 0.008 4.563 4.556 -0.001 0.000 0.297 272 H C 1.625 176.926 175.328 -0.046 0.000 1.075 272 H CA 1.067 57.088 56.048 -0.045 0.000 1.342 272 H CB 0.156 29.891 29.762 -0.045 0.000 1.395 272 H HN 0.045 nan 8.280 nan 0.000 0.530 273 L N -1.221 120.022 121.223 0.033 0.000 2.446 273 L HA 0.212 4.551 4.340 -0.001 0.000 0.219 273 L C 0.817 177.672 176.870 -0.024 0.000 1.116 273 L CA 0.358 55.185 54.840 -0.022 0.000 0.844 273 L CB 0.256 42.225 42.059 -0.150 0.000 0.970 273 L HN 0.421 nan 8.230 nan 0.000 0.457 274 G N 1.647 110.426 108.800 -0.034 0.000 2.545 274 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.279 274 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.279 274 G C 0.164 175.044 174.900 -0.034 0.000 1.131 274 G CA 0.130 45.213 45.100 -0.029 0.000 1.100 274 G HN 0.225 nan 8.290 nan 0.000 0.525 275 I N 0.000 120.539 120.570 -0.052 0.000 2.984 275 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 275 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 275 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494