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 1z2i_1_B DATA FIRST_RESID 9 DATA SEQUENCE TVLARLDELE RFCRAVFLAV GTDEETADAA TRAMMHGTRL GVDSHGVRLL DATA SEQUENCE AHYVTALEGG RLNRRPQISR VSGFGAVETI DADHAHGARA TYAAMENAMA DATA SEQUENCE LAEKFGIGAV AIRNSSHFGP AGAYALEAAR QGYIGLAFCN SDSFVRLHDG DATA SEQUENCE AMRFHGTNPI AVGVPAADDM PWLLDMATSA VPYNRVLLYR SLGQQLPQGV DATA SEQUENCE ASDGDGVDTR DPNAVEMLAP VGGEFGFKGA ALAGVVEIFS AVLTGMRLSF DATA SEQUENCE DLAPMGGPDF STPRGLGAFV LALKPEAFLE RDVFDESMKR YLEVLRGSPA DATA SEQUENCE REDCKVMAPG DREWAVAAKR EREGAPVDPV TRAAFSELAE KFSVSPPTYH 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.656 174.700 -0.073 0.000 1.109 9 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 9 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 10 V N 1.489 121.356 119.914 -0.078 0.000 3.258 10 V HA 0.649 4.750 4.120 -0.031 0.000 0.298 10 V C -1.524 174.594 176.094 0.040 0.000 1.489 10 V CA -0.987 61.295 62.300 -0.030 0.000 1.062 10 V CB 2.184 33.954 31.823 -0.088 0.000 1.116 10 V HN 0.821 nan 8.190 nan 0.000 0.464 11 L N 1.905 123.220 121.223 0.154 0.000 2.352 11 L HA 0.944 5.265 4.340 -0.031 0.000 0.269 11 L C -0.104 176.920 176.870 0.256 0.000 1.034 11 L CA -0.436 54.536 54.840 0.220 0.000 0.806 11 L CB 1.674 43.909 42.059 0.293 0.000 1.244 11 L HN 0.786 nan 8.230 nan 0.000 0.447 12 A N 1.455 124.391 122.820 0.192 0.000 2.486 12 A HA 0.670 4.971 4.320 -0.031 0.000 0.300 12 A C -0.951 176.654 177.584 0.034 0.000 1.048 12 A CA -0.836 51.269 52.037 0.114 0.000 0.696 12 A CB 1.512 20.652 19.000 0.234 0.000 1.278 12 A HN 0.576 nan 8.150 nan 0.000 0.405 13 R N 1.862 122.323 120.500 -0.066 0.000 2.537 13 R HA 0.165 4.487 4.340 -0.031 0.000 0.280 13 R C 0.760 177.065 176.300 0.009 0.000 1.058 13 R CA -0.282 55.801 56.100 -0.028 0.000 1.057 13 R CB 0.349 30.606 30.300 -0.071 0.000 0.973 13 R HN 0.793 nan 8.270 nan 0.000 0.438 14 L N 1.624 122.869 121.223 0.037 0.000 2.265 14 L HA -0.198 4.124 4.340 -0.031 0.000 0.215 14 L C 0.857 177.750 176.870 0.038 0.000 1.117 14 L CA 1.417 56.287 54.840 0.051 0.000 0.782 14 L CB -0.196 41.899 42.059 0.060 0.000 0.914 14 L HN 0.557 nan 8.230 nan 0.000 0.441 15 D N -0.917 119.494 120.400 0.018 0.000 2.240 15 D HA -0.141 4.480 4.640 -0.031 0.000 0.206 15 D C 2.042 178.342 176.300 0.001 0.000 0.963 15 D CA 0.361 54.368 54.000 0.012 0.000 0.863 15 D CB 0.186 40.988 40.800 0.003 0.000 0.973 15 D HN 0.111 nan 8.370 nan 0.000 0.501 16 E N 0.460 120.644 120.200 -0.027 0.000 2.106 16 E HA -0.050 4.282 4.350 -0.031 0.000 0.192 16 E C 1.757 178.336 176.600 -0.036 0.000 0.984 16 E CA 0.763 57.124 56.400 -0.066 0.000 0.806 16 E CB -0.082 29.532 29.700 -0.143 0.000 0.750 16 E HN 0.247 nan 8.360 nan 0.000 0.458 17 L N 0.088 121.310 121.223 -0.002 0.000 2.131 17 L HA -0.033 4.288 4.340 -0.031 0.000 0.206 17 L C 2.553 179.476 176.870 0.087 0.000 1.087 17 L CA 1.140 56.007 54.840 0.045 0.000 0.767 17 L CB -0.316 41.790 42.059 0.078 0.000 0.917 17 L HN 0.248 nan 8.230 nan 0.000 0.441 18 E N 0.567 120.807 120.200 0.066 0.000 2.017 18 E HA -0.275 4.057 4.350 -0.031 0.000 0.193 18 E C 2.381 179.009 176.600 0.046 0.000 0.997 18 E CA 1.043 57.480 56.400 0.062 0.000 0.804 18 E CB -0.044 29.686 29.700 0.051 0.000 0.757 18 E HN 0.201 nan 8.360 nan 0.000 0.448 19 R N -0.056 120.468 120.500 0.041 0.000 2.127 19 R HA -0.172 4.150 4.340 -0.031 0.000 0.238 19 R C 2.289 178.615 176.300 0.043 0.000 1.134 19 R CA 1.416 57.535 56.100 0.031 0.000 0.975 19 R CB -0.474 29.840 30.300 0.024 0.000 0.865 19 R HN 0.321 nan 8.270 nan 0.000 0.447 20 F N 0.427 120.315 119.950 -0.105 0.000 2.113 20 F HA -0.240 4.268 4.527 -0.031 0.000 0.297 20 F C 2.373 178.075 175.800 -0.163 0.000 1.103 20 F CA 1.560 59.467 58.000 -0.154 0.000 1.248 20 F CB -0.346 38.505 39.000 -0.248 0.000 0.999 20 F HN 0.021 nan 8.300 nan 0.000 0.475 21 C N 1.187 120.264 119.300 -0.371 0.000 2.413 21 C HA -0.157 4.284 4.460 -0.031 0.000 0.276 21 C C 2.848 177.710 174.990 -0.212 0.000 1.248 21 C CA 1.404 60.166 59.018 -0.427 0.000 1.742 21 C CB -1.428 26.271 27.740 -0.069 0.000 2.017 21 C HN 0.534 nan 8.230 nan 0.000 0.481 22 R N 1.238 121.715 120.500 -0.039 0.000 2.075 22 R HA -0.094 4.228 4.340 -0.031 0.000 0.232 22 R C 2.238 178.513 176.300 -0.043 0.000 1.126 22 R CA 1.666 57.794 56.100 0.046 0.000 0.963 22 R CB -0.409 29.902 30.300 0.018 0.000 0.858 22 R HN 0.463 nan 8.270 nan 0.000 0.435 23 A N 0.521 123.266 122.820 -0.125 0.000 1.902 23 A HA -0.099 4.202 4.320 -0.031 0.000 0.217 23 A C 2.266 179.713 177.584 -0.229 0.000 1.181 23 A CA 1.639 53.599 52.037 -0.128 0.000 0.623 23 A CB -0.537 18.417 19.000 -0.077 0.000 0.818 23 A HN 0.227 nan 8.150 nan 0.000 0.443 24 V N -1.239 118.409 119.914 -0.443 0.000 2.295 24 V HA -0.251 3.850 4.120 -0.031 0.000 0.246 24 V C 2.307 178.037 176.094 -0.608 0.000 1.049 24 V CA 2.038 63.964 62.300 -0.623 0.000 1.024 24 V CB -1.066 30.235 31.823 -0.869 0.000 0.648 24 V HN 0.589 nan 8.190 nan 0.000 0.447 25 F N -0.774 118.950 119.950 -0.377 0.000 2.126 25 F HA -0.210 4.297 4.527 -0.033 0.000 0.299 25 F C 2.214 177.861 175.800 -0.256 0.000 1.096 25 F CA 1.290 59.111 58.000 -0.299 0.000 1.255 25 F CB -0.380 38.482 39.000 -0.230 0.000 0.997 25 F HN 0.113 nan 8.300 nan 0.000 0.479 26 L N 0.020 121.232 121.223 -0.020 0.000 2.083 26 L HA -0.173 4.149 4.340 -0.031 0.000 0.209 26 L C 2.531 179.352 176.870 -0.082 0.000 1.083 26 L CA 1.770 56.585 54.840 -0.042 0.000 0.752 26 L CB -1.326 40.712 42.059 -0.036 0.000 0.899 26 L HN 0.090 nan 8.230 nan 0.000 0.433 27 A N -1.405 121.315 122.820 -0.168 0.000 1.969 27 A HA -0.108 4.193 4.320 -0.031 0.000 0.218 27 A C 2.136 179.606 177.584 -0.190 0.000 1.169 27 A CA 1.490 53.433 52.037 -0.157 0.000 0.635 27 A CB -0.694 18.187 19.000 -0.199 0.000 0.810 27 A HN 0.229 nan 8.150 nan 0.000 0.445 28 V N -0.656 119.048 119.914 -0.350 0.000 3.510 28 V HA 0.192 4.293 4.120 -0.031 0.000 0.270 28 V C 1.657 177.731 176.094 -0.033 0.000 1.201 28 V CA 0.929 63.104 62.300 -0.208 0.000 1.166 28 V CB -1.273 30.412 31.823 -0.232 0.000 0.825 28 V HN 1.113 nan 8.190 nan 0.000 0.484 29 G N 0.369 109.151 108.800 -0.029 0.000 2.171 29 G HA2 -0.230 3.712 3.960 -0.031 0.000 0.238 29 G HA3 -0.230 3.712 3.960 -0.031 0.000 0.238 29 G C 0.178 175.081 174.900 0.005 0.000 1.039 29 G CA 0.380 45.481 45.100 0.003 0.000 0.759 29 G HN 0.460 nan 8.290 nan 0.000 0.501 30 T N -0.102 114.450 114.554 -0.002 0.000 2.902 30 T HA 0.473 4.805 4.350 -0.031 0.000 0.280 30 T C 0.557 175.242 174.700 -0.024 0.000 0.992 30 T CA -0.210 61.886 62.100 -0.007 0.000 1.015 30 T CB 0.792 69.660 68.868 -0.001 0.000 1.044 30 T HN 0.224 nan 8.240 nan 0.000 0.520 31 D N 1.100 121.478 120.400 -0.037 0.000 2.364 31 D HA 0.030 4.652 4.640 -0.031 0.000 0.236 31 D C 1.133 177.402 176.300 -0.052 0.000 1.221 31 D CA 0.290 54.267 54.000 -0.039 0.000 0.891 31 D CB 0.650 41.425 40.800 -0.042 0.000 1.190 31 D HN 0.691 nan 8.370 nan 0.000 0.449 32 E N 0.169 120.344 120.200 -0.042 0.000 2.112 32 E HA -0.129 4.202 4.350 -0.031 0.000 0.190 32 E C 1.427 177.990 176.600 -0.063 0.000 0.979 32 E CA 0.584 56.956 56.400 -0.046 0.000 0.814 32 E CB 0.237 29.918 29.700 -0.033 0.000 0.762 32 E HN 0.459 nan 8.360 nan 0.000 0.460 33 E N -0.274 119.891 120.200 -0.059 0.000 2.158 33 E HA -0.101 4.230 4.350 -0.031 0.000 0.191 33 E C 1.823 178.371 176.600 -0.087 0.000 0.982 33 E CA 1.060 57.421 56.400 -0.064 0.000 0.823 33 E CB -0.336 29.338 29.700 -0.043 0.000 0.766 33 E HN 0.104 nan 8.360 nan 0.000 0.468 34 T N 1.289 115.778 114.554 -0.109 0.000 2.951 34 T HA 0.071 4.403 4.350 -0.031 0.000 0.268 34 T C 1.936 176.419 174.700 -0.361 0.000 1.073 34 T CA 1.204 63.196 62.100 -0.179 0.000 1.134 34 T CB -0.063 68.710 68.868 -0.158 0.000 0.884 34 T HN 0.373 nan 8.240 nan 0.000 0.479 35 A N 1.596 124.246 122.820 -0.284 0.000 1.930 35 A HA -0.040 4.262 4.320 -0.031 0.000 0.215 35 A C 2.036 179.492 177.584 -0.214 0.000 1.176 35 A CA 1.242 53.093 52.037 -0.311 0.000 0.632 35 A CB -0.358 18.587 19.000 -0.092 0.000 0.819 35 A HN 0.285 nan 8.150 nan 0.000 0.445 36 D N 0.250 120.567 120.400 -0.139 0.000 2.123 36 D HA 0.019 4.641 4.640 -0.031 0.000 0.200 36 D C 2.219 178.459 176.300 -0.100 0.000 0.976 36 D CA 1.507 55.448 54.000 -0.098 0.000 0.831 36 D CB -0.400 40.344 40.800 -0.093 0.000 0.974 36 D HN 0.385 nan 8.370 nan 0.000 0.469 37 A N 0.936 123.701 122.820 -0.092 0.000 1.898 37 A HA 0.021 4.322 4.320 -0.031 0.000 0.216 37 A C 2.267 179.925 177.584 0.123 0.000 1.181 37 A CA 2.007 54.079 52.037 0.060 0.000 0.620 37 A CB -0.716 18.388 19.000 0.173 0.000 0.819 37 A HN 0.219 nan 8.150 nan 0.000 0.442 38 A N -1.169 121.539 122.820 -0.186 0.000 1.969 38 A HA -0.043 4.259 4.320 -0.031 0.000 0.218 38 A C 2.213 179.779 177.584 -0.030 0.000 1.169 38 A CA 2.144 53.959 52.037 -0.371 0.000 0.635 38 A CB -0.952 17.151 19.000 -1.496 0.000 0.810 38 A HN 0.415 nan 8.150 nan 0.000 0.445 39 T N -0.711 113.851 114.554 0.013 0.000 3.014 39 T HA -0.019 4.312 4.350 -0.031 0.000 0.263 39 T C 2.003 176.800 174.700 0.160 0.000 1.078 39 T CA 0.965 63.162 62.100 0.162 0.000 1.135 39 T CB -0.122 68.823 68.868 0.129 0.000 0.895 39 T HN 0.502 nan 8.240 nan 0.000 0.480 40 R N 1.212 121.794 120.500 0.137 0.000 2.075 40 R HA 0.097 4.419 4.340 -0.031 0.000 0.232 40 R C 2.816 179.266 176.300 0.251 0.000 1.126 40 R CA 1.241 57.437 56.100 0.159 0.000 0.963 40 R CB -0.420 29.909 30.300 0.048 0.000 0.858 40 R HN 0.319 nan 8.270 nan 0.000 0.435 41 A N 1.056 124.049 122.820 0.289 0.000 1.933 41 A HA -0.142 4.159 4.320 -0.031 0.000 0.218 41 A C 2.152 179.900 177.584 0.273 0.000 1.175 41 A CA 1.337 53.484 52.037 0.182 0.000 0.628 41 A CB -0.341 18.770 19.000 0.186 0.000 0.814 41 A HN 0.182 nan 8.150 nan 0.000 0.444 42 M N -1.539 118.253 119.600 0.320 0.000 2.236 42 M HA -0.040 4.421 4.480 -0.031 0.000 0.266 42 M C 2.046 178.505 176.300 0.264 0.000 1.070 42 M CA 0.923 56.426 55.300 0.337 0.000 1.137 42 M CB -0.275 32.555 32.600 0.383 0.000 1.378 42 M HN 0.270 nan 8.290 nan 0.000 0.426 43 M N -0.870 118.868 119.600 0.229 0.000 2.229 43 M HA -0.157 4.305 4.480 -0.031 0.000 0.264 43 M C 2.013 178.417 176.300 0.174 0.000 1.063 43 M CA 1.791 57.199 55.300 0.180 0.000 1.114 43 M CB -1.543 31.146 32.600 0.147 0.000 1.387 43 M HN 0.327 nan 8.290 nan 0.000 0.420 44 H N 0.044 119.178 119.070 0.107 0.000 2.293 44 H HA -0.056 4.481 4.556 -0.031 0.000 0.300 44 H C 2.029 177.397 175.328 0.065 0.000 1.082 44 H CA 2.432 58.524 56.048 0.073 0.000 1.308 44 H CB -0.409 29.367 29.762 0.024 0.000 1.375 44 H HN 0.338 nan 8.280 nan 0.000 0.495 45 G N -1.176 107.734 108.800 0.183 0.000 2.418 45 G HA2 -0.263 3.678 3.960 -0.031 0.000 0.217 45 G HA3 -0.263 3.678 3.960 -0.031 0.000 0.217 45 G C 1.763 176.708 174.900 0.074 0.000 1.158 45 G CA 1.258 46.438 45.100 0.134 0.000 0.771 45 G HN 0.476 nan 8.290 nan 0.000 0.545 46 T N -0.165 114.457 114.554 0.112 0.000 2.821 46 T HA -0.039 4.292 4.350 -0.031 0.000 0.267 46 T C 2.319 177.053 174.700 0.057 0.000 1.046 46 T CA 1.140 63.301 62.100 0.102 0.000 1.139 46 T CB -0.042 68.913 68.868 0.144 0.000 0.871 46 T HN 0.303 nan 8.240 nan 0.000 0.454 47 R N 0.636 121.156 120.500 0.033 0.000 2.090 47 R HA 0.103 4.425 4.340 -0.031 0.000 0.228 47 R C 1.697 177.981 176.300 -0.027 0.000 1.110 47 R CA 0.921 57.033 56.100 0.020 0.000 0.973 47 R CB -0.171 30.149 30.300 0.034 0.000 0.869 47 R HN 0.350 nan 8.270 nan 0.000 0.440 48 L N -0.132 121.017 121.223 -0.124 0.000 2.611 48 L HA 0.233 4.554 4.340 -0.031 0.000 0.229 48 L C 1.058 177.849 176.870 -0.130 0.000 1.137 48 L CA 0.524 55.248 54.840 -0.194 0.000 0.901 48 L CB 0.375 42.187 42.059 -0.411 0.000 1.098 48 L HN 0.604 nan 8.230 nan 0.000 0.456 49 G N 0.525 109.292 108.800 -0.054 0.000 2.184 49 G HA2 -0.303 3.639 3.960 -0.031 0.000 0.264 49 G HA3 -0.303 3.639 3.960 -0.031 0.000 0.264 49 G C 0.482 175.379 174.900 -0.005 0.000 0.975 49 G CA 0.390 45.476 45.100 -0.023 0.000 0.642 49 G HN 0.242 nan 8.290 nan 0.000 0.536 50 V N 1.709 121.622 119.914 -0.002 0.000 2.056 50 V HA 0.321 4.423 4.120 -0.031 0.000 0.267 50 V C 1.291 177.454 176.094 0.115 0.000 1.535 50 V CA 0.447 62.780 62.300 0.055 0.000 1.475 50 V CB -0.158 31.697 31.823 0.053 0.000 1.441 50 V HN 0.295 nan 8.190 nan 0.000 0.500 51 D N 2.124 122.577 120.400 0.088 0.000 2.309 51 D HA -0.146 4.475 4.640 -0.031 0.000 0.212 51 D C 2.216 178.569 176.300 0.088 0.000 0.968 51 D CA 1.539 55.595 54.000 0.094 0.000 0.882 51 D CB 0.182 41.021 40.800 0.066 0.000 0.918 51 D HN 0.785 nan 8.370 nan 0.000 0.503 52 S N 0.108 115.863 115.700 0.090 0.000 2.400 52 S HA -0.196 4.256 4.470 -0.031 0.000 0.232 52 S C 1.142 175.660 174.600 -0.136 0.000 1.025 52 S CA 0.989 59.192 58.200 0.005 0.000 0.993 52 S CB -0.440 62.805 63.200 0.075 0.000 0.808 52 S HN 0.377 nan 8.310 nan 0.000 0.478 53 H N 1.050 120.210 119.070 0.151 0.000 2.481 53 H HA 0.588 5.125 4.556 -0.032 0.000 0.273 53 H C 1.036 176.504 175.328 0.233 0.000 1.145 53 H CA -0.009 56.173 56.048 0.222 0.000 0.964 53 H CB 0.176 30.092 29.762 0.257 0.000 1.722 53 H HN 0.441 nan 8.280 nan 0.000 0.573 54 G N -0.262 108.684 108.800 0.243 0.000 2.882 54 G HA2 0.183 4.124 3.960 -0.031 0.000 0.164 54 G HA3 0.183 4.124 3.960 -0.031 0.000 0.164 54 G C 1.104 176.170 174.900 0.276 0.000 1.429 54 G CA 0.020 45.266 45.100 0.243 0.000 1.059 54 G HN 0.245 nan 8.290 nan 0.000 0.581 55 V N -0.554 119.528 119.914 0.279 0.000 3.305 55 V HA 0.018 4.119 4.120 -0.031 0.000 0.269 55 V C 2.331 178.659 176.094 0.391 0.000 1.157 55 V CA 1.652 64.158 62.300 0.343 0.000 1.157 55 V CB -0.957 31.078 31.823 0.355 0.000 0.772 55 V HN 0.679 nan 8.190 nan 0.000 0.498 56 R N 0.557 121.217 120.500 0.266 0.000 2.280 56 R HA 0.187 4.509 4.340 -0.031 0.000 0.207 56 R C 1.683 178.053 176.300 0.117 0.000 1.043 56 R CA 1.049 57.250 56.100 0.168 0.000 1.006 56 R CB -0.562 29.776 30.300 0.065 0.000 0.885 56 R HN 0.499 nan 8.270 nan 0.000 0.467 57 L N 0.624 121.924 121.223 0.128 0.000 2.554 57 L HA 0.070 4.392 4.340 -0.031 0.000 0.226 57 L C 2.176 179.051 176.870 0.008 0.000 1.137 57 L CA 0.146 54.967 54.840 -0.030 0.000 0.863 57 L CB -0.213 41.834 42.059 -0.020 0.000 0.985 57 L HN 0.272 nan 8.230 nan 0.000 0.451 58 L N 0.280 121.634 121.223 0.218 0.000 2.042 58 L HA -0.257 4.065 4.340 -0.031 0.000 0.210 58 L C 2.791 179.721 176.870 0.100 0.000 1.076 58 L CA 1.558 56.513 54.840 0.191 0.000 0.749 58 L CB -0.242 41.902 42.059 0.141 0.000 0.893 58 L HN 0.328 nan 8.230 nan 0.000 0.432 59 A N -0.886 122.007 122.820 0.122 0.000 1.917 59 A HA -0.350 3.951 4.320 -0.031 0.000 0.219 59 A C 2.014 179.614 177.584 0.026 0.000 1.182 59 A CA 2.185 54.269 52.037 0.078 0.000 0.633 59 A CB -0.947 18.097 19.000 0.074 0.000 0.819 59 A HN 0.690 nan 8.150 nan 0.000 0.448 60 H N -2.160 116.862 119.070 -0.079 0.000 2.326 60 H HA -0.123 4.411 4.556 -0.037 0.000 0.301 60 H C 1.836 177.185 175.328 0.035 0.000 1.081 60 H CA 2.073 58.069 56.048 -0.087 0.000 1.334 60 H CB -0.333 29.303 29.762 -0.210 0.000 1.385 60 H HN 0.616 nan 8.280 nan 0.000 0.504 61 Y N -0.184 120.278 120.300 0.269 0.000 2.165 61 Y HA -0.241 4.291 4.550 -0.029 0.000 0.286 61 Y C 2.813 178.814 175.900 0.167 0.000 1.155 61 Y CA 0.962 59.255 58.100 0.322 0.000 1.164 61 Y CB -0.193 38.593 38.460 0.544 0.000 0.978 61 Y HN 0.264 nan 8.280 nan 0.000 0.513 62 V N -3.363 116.656 119.914 0.174 0.000 2.515 62 V HA -0.197 3.904 4.120 -0.031 0.000 0.250 62 V C 1.764 177.868 176.094 0.017 0.000 1.058 62 V CA 2.148 64.476 62.300 0.047 0.000 1.064 62 V CB -1.208 30.584 31.823 -0.051 0.000 0.675 62 V HN 0.316 nan 8.190 nan 0.000 0.461 63 T N 0.998 115.491 114.554 -0.102 0.000 2.857 63 T HA 0.126 4.458 4.350 -0.031 0.000 0.266 63 T C 2.148 176.709 174.700 -0.233 0.000 1.048 63 T CA 1.644 63.562 62.100 -0.302 0.000 1.139 63 T CB -0.370 68.102 68.868 -0.660 0.000 0.874 63 T HN 0.715 nan 8.240 nan 0.000 0.455 64 A N 1.014 123.787 122.820 -0.078 0.000 1.929 64 A HA 0.137 4.439 4.320 -0.031 0.000 0.216 64 A C 2.256 179.942 177.584 0.170 0.000 1.176 64 A CA 0.885 53.022 52.037 0.167 0.000 0.628 64 A CB -0.672 18.477 19.000 0.249 0.000 0.816 64 A HN 0.428 nan 8.150 nan 0.000 0.444 65 L N -0.734 120.587 121.223 0.163 0.000 2.005 65 L HA -0.178 4.144 4.340 -0.031 0.000 0.207 65 L C 2.621 179.551 176.870 0.100 0.000 1.072 65 L CA 1.673 56.601 54.840 0.147 0.000 0.744 65 L CB -0.587 41.569 42.059 0.161 0.000 0.895 65 L HN 0.451 nan 8.230 nan 0.000 0.433 66 E N -0.140 120.106 120.200 0.076 0.000 2.153 66 E HA -0.163 4.169 4.350 -0.031 0.000 0.194 66 E C 2.139 178.773 176.600 0.056 0.000 0.988 66 E CA 0.958 57.398 56.400 0.066 0.000 0.811 66 E CB -0.261 29.478 29.700 0.065 0.000 0.746 66 E HN 0.564 nan 8.360 nan 0.000 0.466 67 G N -0.033 108.801 108.800 0.057 0.000 2.422 67 G HA2 -0.068 3.874 3.960 -0.031 0.000 0.218 67 G HA3 -0.068 3.874 3.960 -0.031 0.000 0.218 67 G C 1.185 176.144 174.900 0.098 0.000 1.140 67 G CA 0.784 45.941 45.100 0.094 0.000 0.775 67 G HN 0.466 nan 8.290 nan 0.000 0.545 68 G N -0.563 108.295 108.800 0.096 0.000 2.211 68 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.201 68 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.201 68 G C 1.112 176.054 174.900 0.070 0.000 0.997 68 G CA 0.890 46.033 45.100 0.072 0.000 0.652 68 G HN 0.595 nan 8.290 nan 0.000 0.500 69 R N 0.107 120.673 120.500 0.109 0.000 2.073 69 R HA 0.187 4.509 4.340 -0.031 0.000 0.234 69 R C 0.927 177.298 176.300 0.118 0.000 1.134 69 R CA 1.218 57.381 56.100 0.104 0.000 0.952 69 R CB -0.236 30.162 30.300 0.163 0.000 0.850 69 R HN 0.392 nan 8.270 nan 0.000 0.433 70 L N 2.087 123.406 121.223 0.161 0.000 2.275 70 L HA 0.250 4.571 4.340 -0.031 0.000 0.288 70 L C -0.419 176.534 176.870 0.138 0.000 1.046 70 L CA -0.978 53.968 54.840 0.177 0.000 0.805 70 L CB 1.226 43.432 42.059 0.246 0.000 1.193 70 L HN 0.175 nan 8.230 nan 0.000 0.426 71 N N 2.654 121.436 118.700 0.136 0.000 2.475 71 N HA 0.083 4.804 4.740 -0.031 0.000 0.267 71 N C 0.895 176.454 175.510 0.082 0.000 1.169 71 N CA 0.178 53.293 53.050 0.108 0.000 0.947 71 N CB 1.047 39.612 38.487 0.130 0.000 1.061 71 N HN 0.496 nan 8.380 nan 0.000 0.466 72 R N 2.683 123.220 120.500 0.063 0.000 2.115 72 R HA 0.057 4.379 4.340 -0.031 0.000 0.226 72 R C 0.228 176.540 176.300 0.020 0.000 1.100 72 R CA 1.059 57.182 56.100 0.038 0.000 0.980 72 R CB 0.192 30.514 30.300 0.037 0.000 0.875 72 R HN 0.433 nan 8.270 nan 0.000 0.445 73 R N 1.112 121.630 120.500 0.029 0.000 2.651 73 R HA 0.236 4.557 4.340 -0.031 0.000 0.282 73 R C -2.513 173.802 176.300 0.025 0.000 1.565 73 R CA -1.490 54.620 56.100 0.018 0.000 1.661 73 R CB 1.364 31.674 30.300 0.016 0.000 1.189 73 R HN 0.071 nan 8.270 nan 0.000 0.621 74 P HA 0.005 nan 4.420 nan 0.000 0.271 74 P C -0.730 176.575 177.300 0.008 0.000 1.216 74 P CA -0.302 62.813 63.100 0.025 0.000 0.771 74 P CB 1.214 32.930 31.700 0.027 0.000 0.864 75 Q N 2.892 122.694 119.800 0.003 0.000 2.509 75 Q HA 0.357 4.679 4.340 -0.031 0.000 0.236 75 Q C -0.311 175.680 176.000 -0.016 0.000 1.073 75 Q CA -0.300 55.500 55.803 -0.004 0.000 0.867 75 Q CB -0.502 28.236 28.738 -0.000 0.000 1.181 75 Q HN 0.428 nan 8.270 nan 0.000 0.526 76 I N 2.346 122.906 120.570 -0.017 0.000 2.505 76 I HA 0.129 4.280 4.170 -0.031 0.000 0.287 76 I C 0.063 176.167 176.117 -0.022 0.000 1.104 76 I CA 0.119 61.404 61.300 -0.024 0.000 1.387 76 I CB 0.193 38.180 38.000 -0.021 0.000 1.404 76 I HN 0.520 nan 8.210 nan 0.000 0.528 77 S N 5.898 121.583 115.700 -0.026 0.000 2.549 77 S HA 0.613 5.065 4.470 -0.031 0.000 0.280 77 S C -0.541 174.048 174.600 -0.018 0.000 1.109 77 S CA -1.289 56.899 58.200 -0.019 0.000 0.905 77 S CB 1.831 65.022 63.200 -0.015 0.000 1.081 77 S HN 0.686 nan 8.310 nan 0.000 0.477 78 R N 0.834 121.328 120.500 -0.010 0.000 2.210 78 R HA 0.511 4.833 4.340 -0.031 0.000 0.338 78 R C 0.848 177.150 176.300 0.005 0.000 1.062 78 R CA -0.765 55.333 56.100 -0.004 0.000 0.902 78 R CB 0.898 31.199 30.300 0.000 0.000 1.050 78 R HN 0.544 nan 8.270 nan 0.000 0.461 79 V N 1.848 121.765 119.914 0.005 0.000 2.515 79 V HA -0.117 3.984 4.120 -0.031 0.000 0.250 79 V C 0.471 176.582 176.094 0.028 0.000 1.058 79 V CA 2.018 64.325 62.300 0.012 0.000 1.064 79 V CB -0.169 31.659 31.823 0.008 0.000 0.675 79 V HN 1.009 nan 8.190 nan 0.000 0.461 80 S N -2.152 113.573 115.700 0.043 0.000 2.703 80 S HA 0.778 5.229 4.470 -0.031 0.000 0.273 80 S C -0.318 174.339 174.600 0.096 0.000 1.178 80 S CA -0.139 58.108 58.200 0.079 0.000 0.838 80 S CB 1.273 64.537 63.200 0.106 0.000 1.178 80 S HN 1.837 nan 8.310 nan 0.000 0.494 81 G N 0.336 109.247 108.800 0.185 0.000 2.220 81 G HA2 0.485 4.426 3.960 -0.031 0.000 0.232 81 G HA3 0.485 4.426 3.960 -0.031 0.000 0.232 81 G C -1.252 173.798 174.900 0.250 0.000 1.680 81 G CA -0.500 44.683 45.100 0.139 0.000 0.922 81 G HN 1.755 nan 8.290 nan 0.000 0.723 82 F N 0.926 120.837 119.950 -0.065 0.000 2.591 82 F HA 0.857 5.365 4.527 -0.031 0.000 0.309 82 F C 0.937 176.633 175.800 -0.174 0.000 1.098 82 F CA -0.317 57.631 58.000 -0.086 0.000 0.937 82 F CB 1.629 40.595 39.000 -0.056 0.000 1.250 82 F HN 2.081 nan 8.300 nan 0.000 0.447 83 G N 1.652 110.329 108.800 -0.206 0.000 2.536 83 G HA2 -0.083 3.859 3.960 -0.031 0.000 0.280 83 G HA3 -0.083 3.859 3.960 -0.031 0.000 0.280 83 G C 0.527 174.811 174.900 -1.028 0.000 1.152 83 G CA 0.507 45.240 45.100 -0.611 0.000 0.970 83 G HN 1.842 nan 8.290 nan 0.000 0.549 84 A N -0.072 122.202 122.820 -0.911 0.000 2.460 84 A HA 0.664 4.966 4.320 -0.031 0.000 0.258 84 A C 0.901 178.300 177.584 -0.308 0.000 1.300 84 A CA 1.565 53.226 52.037 -0.627 0.000 0.913 84 A CB -0.597 18.166 19.000 -0.394 0.000 1.031 84 A HN 2.272 nan 8.150 nan 0.000 0.512 85 V N -2.278 117.433 119.914 -0.339 0.000 3.074 85 V HA 0.929 5.031 4.120 -0.031 0.000 0.314 85 V C -1.094 174.883 176.094 -0.196 0.000 1.117 85 V CA -0.662 61.494 62.300 -0.240 0.000 1.014 85 V CB 1.765 33.434 31.823 -0.256 0.000 1.057 85 V HN 0.585 nan 8.190 nan 0.000 0.438 86 E N 0.033 120.164 120.200 -0.116 0.000 2.401 86 E HA 0.385 4.717 4.350 -0.031 0.000 0.283 86 E C -1.536 175.046 176.600 -0.029 0.000 1.053 86 E CA -0.667 55.700 56.400 -0.056 0.000 0.842 86 E CB 1.614 31.289 29.700 -0.042 0.000 1.222 86 E HN 0.843 nan 8.360 nan 0.000 0.429 87 T N 2.348 116.903 114.554 0.003 0.000 2.771 87 T HA 0.571 4.902 4.350 -0.031 0.000 0.281 87 T C -0.961 173.736 174.700 -0.004 0.000 0.982 87 T CA -0.452 61.654 62.100 0.011 0.000 0.978 87 T CB 0.446 69.335 68.868 0.035 0.000 0.930 87 T HN 0.394 nan 8.240 nan 0.000 0.447 88 I N 4.525 125.083 120.570 -0.020 0.000 2.412 88 I HA 0.375 4.526 4.170 -0.031 0.000 0.296 88 I C 0.031 176.126 176.117 -0.036 0.000 0.987 88 I CA -0.529 60.753 61.300 -0.030 0.000 1.180 88 I CB 1.787 39.760 38.000 -0.045 0.000 1.340 88 I HN 0.607 nan 8.210 nan 0.000 0.455 89 D N 5.843 126.218 120.400 -0.042 0.000 2.412 89 D HA 0.309 4.931 4.640 -0.031 0.000 0.224 89 D C 0.507 176.761 176.300 -0.077 0.000 1.093 89 D CA -0.172 53.789 54.000 -0.065 0.000 0.850 89 D CB 1.779 42.539 40.800 -0.067 0.000 1.046 89 D HN 0.677 nan 8.370 nan 0.000 0.507 90 A N 3.673 126.442 122.820 -0.086 0.000 2.172 90 A HA -0.106 4.196 4.320 -0.031 0.000 0.216 90 A C 1.006 178.537 177.584 -0.088 0.000 1.154 90 A CA 0.716 52.709 52.037 -0.073 0.000 0.701 90 A CB -0.069 18.896 19.000 -0.058 0.000 0.789 90 A HN 0.742 nan 8.150 nan 0.000 0.465 91 D N -1.336 118.958 120.400 -0.176 0.000 2.746 91 D HA -0.214 4.407 4.640 -0.031 0.000 0.236 91 D C 0.016 176.232 176.300 -0.139 0.000 1.129 91 D CA 1.186 55.058 54.000 -0.214 0.000 0.691 91 D CB -2.216 38.544 40.800 -0.067 0.000 1.077 91 D HN 0.691 nan 8.370 nan 0.000 0.432 92 H N -3.867 115.214 119.070 0.017 0.000 2.899 92 H HA -0.190 4.348 4.556 -0.030 0.000 0.282 92 H C 0.882 176.234 175.328 0.039 0.000 1.198 92 H CA 1.224 57.288 56.048 0.027 0.000 1.140 92 H CB -2.111 27.671 29.762 0.034 0.000 1.317 92 H HN 0.619 nan 8.280 nan 0.000 0.375 93 A N 0.625 123.495 122.820 0.083 0.000 2.409 93 A HA 0.164 4.465 4.320 -0.031 0.000 0.246 93 A C 0.775 178.418 177.584 0.097 0.000 1.099 93 A CA -0.007 52.078 52.037 0.079 0.000 0.789 93 A CB 0.177 19.198 19.000 0.036 0.000 1.053 93 A HN 0.508 nan 8.150 nan 0.000 0.503 94 H N 0.486 119.554 119.070 -0.003 0.000 2.848 94 H HA 0.151 4.689 4.556 -0.030 0.000 0.317 94 H C 1.603 176.922 175.328 -0.015 0.000 1.046 94 H CA 0.611 56.641 56.048 -0.029 0.000 1.470 94 H CB 0.849 30.519 29.762 -0.153 0.000 1.483 94 H HN 0.731 nan 8.280 nan 0.000 0.548 95 G N 4.105 112.670 108.800 -0.392 0.000 2.679 95 G HA2 -0.429 3.513 3.960 -0.031 0.000 0.222 95 G HA3 -0.429 3.513 3.960 -0.031 0.000 0.222 95 G C 1.656 176.500 174.900 -0.094 0.000 1.164 95 G CA 1.350 46.336 45.100 -0.189 0.000 0.769 95 G HN 0.754 nan 8.290 nan 0.000 0.610 96 A N 0.434 123.234 122.820 -0.035 0.000 1.933 96 A HA -0.029 4.272 4.320 -0.031 0.000 0.218 96 A C 2.340 180.059 177.584 0.225 0.000 1.175 96 A CA 2.279 54.437 52.037 0.201 0.000 0.628 96 A CB -0.407 18.833 19.000 0.401 0.000 0.814 96 A HN 0.392 nan 8.150 nan 0.000 0.444 97 R N 0.118 120.745 120.500 0.212 0.000 2.066 97 R HA 0.052 4.374 4.340 -0.031 0.000 0.232 97 R C 2.144 178.483 176.300 0.065 0.000 1.131 97 R CA 1.916 58.103 56.100 0.144 0.000 0.955 97 R CB -0.876 29.473 30.300 0.081 0.000 0.851 97 R HN 0.347 nan 8.270 nan 0.000 0.432 98 A N -0.946 121.876 122.820 0.002 0.000 1.933 98 A HA -0.097 4.204 4.320 -0.031 0.000 0.218 98 A C 2.038 179.553 177.584 -0.115 0.000 1.175 98 A CA 1.984 53.992 52.037 -0.049 0.000 0.628 98 A CB -0.709 18.258 19.000 -0.056 0.000 0.814 98 A HN 0.485 nan 8.150 nan 0.000 0.444 99 T N -2.295 112.112 114.554 -0.246 0.000 3.044 99 T HA 0.054 4.385 4.350 -0.031 0.000 0.255 99 T C 1.598 176.077 174.700 -0.369 0.000 1.073 99 T CA 0.715 62.517 62.100 -0.497 0.000 1.125 99 T CB -0.299 67.921 68.868 -1.081 0.000 0.908 99 T HN 0.552 nan 8.240 nan 0.000 0.480 100 Y N 1.236 121.471 120.300 -0.108 0.000 2.314 100 Y HA 0.049 4.582 4.550 -0.029 0.000 0.293 100 Y C 2.699 178.589 175.900 -0.018 0.000 1.129 100 Y CA 0.485 58.629 58.100 0.073 0.000 1.201 100 Y CB -0.020 38.511 38.460 0.119 0.000 0.999 100 Y HN 0.229 nan 8.280 nan 0.000 0.541 101 A N -0.232 122.653 122.820 0.110 0.000 1.898 101 A HA -0.046 4.256 4.320 -0.031 0.000 0.214 101 A C 2.312 179.884 177.584 -0.020 0.000 1.183 101 A CA 1.250 53.307 52.037 0.033 0.000 0.622 101 A CB -0.983 18.024 19.000 0.011 0.000 0.824 101 A HN 0.378 nan 8.150 nan 0.000 0.444 102 A N -0.978 121.805 122.820 -0.062 0.000 1.933 102 A HA -0.103 4.198 4.320 -0.031 0.000 0.218 102 A C 2.139 179.652 177.584 -0.119 0.000 1.175 102 A CA 2.154 54.127 52.037 -0.106 0.000 0.628 102 A CB -0.435 18.477 19.000 -0.148 0.000 0.814 102 A HN 0.511 nan 8.150 nan 0.000 0.444 103 M N 0.654 120.200 119.600 -0.090 0.000 2.200 103 M HA -0.099 4.362 4.480 -0.031 0.000 0.265 103 M C 1.926 178.173 176.300 -0.088 0.000 1.066 103 M CA 2.089 57.337 55.300 -0.086 0.000 1.127 103 M CB -0.503 32.093 32.600 -0.006 0.000 1.379 103 M HN 0.633 nan 8.290 nan 0.000 0.420 104 E N -1.318 118.857 120.200 -0.041 0.000 2.265 104 E HA -0.203 4.129 4.350 -0.031 0.000 0.196 104 E C 1.297 177.844 176.600 -0.090 0.000 0.996 104 E CA 1.405 57.769 56.400 -0.061 0.000 0.832 104 E CB -0.496 29.189 29.700 -0.024 0.000 0.756 104 E HN 0.468 nan 8.360 nan 0.000 0.491 105 N N 1.204 119.854 118.700 -0.084 0.000 2.251 105 N HA 0.029 4.750 4.740 -0.031 0.000 0.181 105 N C 1.756 177.203 175.510 -0.105 0.000 1.019 105 N CA 1.537 54.540 53.050 -0.078 0.000 0.862 105 N CB -0.366 38.080 38.487 -0.068 0.000 0.992 105 N HN 0.332 nan 8.380 nan 0.000 0.429 106 A N 0.728 123.461 122.820 -0.145 0.000 1.972 106 A HA -0.062 4.240 4.320 -0.031 0.000 0.219 106 A C 2.146 179.598 177.584 -0.220 0.000 1.169 106 A CA 1.085 53.019 52.037 -0.172 0.000 0.635 106 A CB -0.416 18.457 19.000 -0.211 0.000 0.810 106 A HN 0.197 nan 8.150 nan 0.000 0.446 107 M N -0.884 118.523 119.600 -0.321 0.000 2.236 107 M HA -0.042 4.419 4.480 -0.031 0.000 0.266 107 M C 2.544 178.619 176.300 -0.375 0.000 1.070 107 M CA 1.168 56.082 55.300 -0.643 0.000 1.137 107 M CB -0.367 31.801 32.600 -0.720 0.000 1.378 107 M HN 0.455 nan 8.290 nan 0.000 0.426 108 A N 0.729 123.443 122.820 -0.177 0.000 1.902 108 A HA -0.111 4.190 4.320 -0.031 0.000 0.217 108 A C 2.087 179.674 177.584 0.004 0.000 1.181 108 A CA 1.380 53.380 52.037 -0.061 0.000 0.623 108 A CB -0.869 18.110 19.000 -0.036 0.000 0.818 108 A HN 0.445 nan 8.150 nan 0.000 0.443 109 L N -1.008 120.231 121.223 0.027 0.000 2.156 109 L HA -0.108 4.214 4.340 -0.031 0.000 0.208 109 L C 2.993 179.988 176.870 0.208 0.000 1.095 109 L CA 0.818 55.765 54.840 0.178 0.000 0.770 109 L CB -0.409 41.719 42.059 0.116 0.000 0.914 109 L HN 0.427 nan 8.230 nan 0.000 0.439 110 A N -0.258 122.613 122.820 0.085 0.000 1.969 110 A HA -0.210 4.091 4.320 -0.031 0.000 0.218 110 A C 2.158 179.858 177.584 0.194 0.000 1.169 110 A CA 1.538 53.666 52.037 0.151 0.000 0.635 110 A CB -0.299 18.786 19.000 0.140 0.000 0.810 110 A HN 0.336 nan 8.150 nan 0.000 0.445 111 E N -0.228 120.072 120.200 0.166 0.000 2.274 111 E HA -0.074 4.258 4.350 -0.031 0.000 0.194 111 E C 1.862 178.441 176.600 -0.034 0.000 0.996 111 E CA 1.321 57.796 56.400 0.124 0.000 0.840 111 E CB -0.073 29.702 29.700 0.125 0.000 0.772 111 E HN 0.613 nan 8.360 nan 0.000 0.491 112 K N -1.631 118.703 120.400 -0.109 0.000 2.335 112 K HA 0.100 4.401 4.320 -0.031 0.000 0.195 112 K C 0.139 176.306 176.600 -0.721 0.000 1.058 112 K CA 0.347 56.371 56.287 -0.438 0.000 0.988 112 K CB 0.314 32.471 32.500 -0.572 0.000 0.880 112 K HN 0.105 nan 8.250 nan 0.000 0.513 113 F N -1.125 118.816 119.950 -0.016 0.000 2.772 113 F HA 0.314 4.823 4.527 -0.030 0.000 0.316 113 F C 1.086 176.854 175.800 -0.052 0.000 1.114 113 F CA 0.090 58.070 58.000 -0.033 0.000 1.191 113 F CB 1.655 40.639 39.000 -0.026 0.000 1.065 113 F HN 0.161 nan 8.300 nan 0.000 0.534 114 G N 1.312 110.155 108.800 0.072 0.000 2.347 114 G HA2 -0.324 3.618 3.960 -0.031 0.000 0.247 114 G HA3 -0.324 3.618 3.960 -0.031 0.000 0.247 114 G C 0.056 175.030 174.900 0.123 0.000 1.037 114 G CA 0.588 45.691 45.100 0.005 0.000 0.622 114 G HN 0.259 nan 8.290 nan 0.000 0.521 115 I N -2.060 118.604 120.570 0.158 0.000 3.095 115 I HA 0.903 5.055 4.170 -0.031 0.000 0.310 115 I C 0.150 176.331 176.117 0.107 0.000 1.196 115 I CA -1.693 59.699 61.300 0.153 0.000 0.985 115 I CB 1.616 39.708 38.000 0.152 0.000 1.250 115 I HN 0.960 nan 8.210 nan 0.000 0.446 116 G N 1.170 109.993 108.800 0.039 0.000 2.711 116 G HA2 0.831 4.773 3.960 -0.031 0.000 0.288 116 G HA3 0.831 4.773 3.960 -0.031 0.000 0.288 116 G C -1.765 173.074 174.900 -0.102 0.000 1.451 116 G CA -0.392 44.690 45.100 -0.031 0.000 1.186 116 G HN 0.965 nan 8.290 nan 0.000 0.560 117 A N 1.291 124.036 122.820 -0.124 0.000 2.343 117 A HA 0.882 5.183 4.320 -0.031 0.000 0.316 117 A C -0.318 177.095 177.584 -0.284 0.000 1.104 117 A CA -0.686 51.209 52.037 -0.235 0.000 0.768 117 A CB 1.760 20.793 19.000 0.054 0.000 1.213 117 A HN 2.116 nan 8.150 nan 0.000 0.456 118 V N 0.070 119.685 119.914 -0.499 0.000 2.525 118 V HA 0.851 4.953 4.120 -0.031 0.000 0.299 118 V C 0.112 176.036 176.094 -0.283 0.000 1.034 118 V CA -0.428 61.691 62.300 -0.301 0.000 0.863 118 V CB 0.780 32.466 31.823 -0.228 0.000 0.999 118 V HN 1.645 nan 8.190 nan 0.000 0.423 119 A N 6.059 128.860 122.820 -0.033 0.000 2.354 119 A HA 0.841 5.143 4.320 -0.031 0.000 0.269 119 A C -0.189 177.412 177.584 0.028 0.000 1.109 119 A CA -0.450 51.661 52.037 0.125 0.000 0.800 119 A CB 0.229 19.334 19.000 0.176 0.000 1.045 119 A HN 0.956 nan 8.150 nan 0.000 0.489 120 I N 2.348 122.944 120.570 0.042 0.000 2.378 120 I HA 0.404 4.556 4.170 -0.031 0.000 0.291 120 I C 0.321 176.437 176.117 -0.002 0.000 0.992 120 I CA -0.292 61.003 61.300 -0.008 0.000 1.154 120 I CB 1.624 39.603 38.000 -0.034 0.000 1.315 120 I HN 0.712 nan 8.210 nan 0.000 0.448 121 R N 3.690 124.175 120.500 -0.024 0.000 2.787 121 R HA 0.436 4.757 4.340 -0.031 0.000 0.271 121 R C -0.347 175.914 176.300 -0.064 0.000 0.993 121 R CA -1.054 55.026 56.100 -0.033 0.000 0.993 121 R CB 1.131 31.412 30.300 -0.031 0.000 1.155 121 R HN 0.585 nan 8.270 nan 0.000 0.486 122 N N 0.044 118.707 118.700 -0.063 0.000 2.669 122 N HA -0.225 4.496 4.740 -0.031 0.000 0.266 122 N C -0.845 174.632 175.510 -0.055 0.000 1.024 122 N CA 0.781 53.780 53.050 -0.086 0.000 0.766 122 N CB -0.386 37.919 38.487 -0.302 0.000 0.898 122 N HN 0.419 nan 8.380 nan 0.000 0.548 123 S N -0.948 114.739 115.700 -0.021 0.000 2.786 123 S HA 0.858 5.309 4.470 -0.031 0.000 0.302 123 S C -0.022 174.581 174.600 0.004 0.000 1.080 123 S CA 0.178 58.364 58.200 -0.022 0.000 0.925 123 S CB 1.274 64.436 63.200 -0.063 0.000 1.325 123 S HN 0.468 nan 8.310 nan 0.000 0.576 124 S N -0.291 115.393 115.700 -0.026 0.000 2.776 124 S HA 0.426 4.878 4.470 -0.031 0.000 0.292 124 S C -0.927 173.656 174.600 -0.029 0.000 1.187 124 S CA -0.733 57.476 58.200 0.015 0.000 0.834 124 S CB 0.376 63.629 63.200 0.088 0.000 1.199 124 S HN 0.819 nan 8.310 nan 0.000 0.514 125 H N 1.502 120.566 119.070 -0.010 0.000 3.125 125 H HA 0.074 4.611 4.556 -0.031 0.000 0.310 125 H C 0.135 175.502 175.328 0.066 0.000 0.980 125 H CA 0.718 56.785 56.048 0.031 0.000 1.422 125 H CB 0.010 29.898 29.762 0.211 0.000 1.432 125 H HN 0.711 nan 8.280 nan 0.000 0.577 126 F N 2.937 122.757 119.950 -0.217 0.000 2.684 126 F HA 0.353 4.864 4.527 -0.026 0.000 0.298 126 F C 1.005 176.863 175.800 0.097 0.000 1.120 126 F CA -0.283 57.656 58.000 -0.101 0.000 1.332 126 F CB 0.264 39.144 39.000 -0.200 0.000 0.986 126 F HN 0.794 nan 8.300 nan 0.000 0.524 127 G N 2.690 111.812 108.800 0.538 0.000 2.547 127 G HA2 -0.321 3.621 3.960 -0.031 0.000 0.271 127 G HA3 -0.321 3.621 3.960 -0.031 0.000 0.271 127 G C -2.621 172.454 174.900 0.292 0.000 1.209 127 G CA -0.326 45.164 45.100 0.649 0.000 0.959 127 G HN 0.310 nan 8.290 nan 0.000 0.563 128 P HA 0.440 nan 4.420 nan 0.000 0.276 128 P C 0.697 177.837 177.300 -0.268 0.000 1.243 128 P CA 0.844 63.897 63.100 -0.079 0.000 0.768 128 P CB 1.126 32.873 31.700 0.079 0.000 0.856 129 A N 4.552 127.277 122.820 -0.158 0.000 1.972 129 A HA -0.086 4.215 4.320 -0.031 0.000 0.219 129 A C 2.289 179.690 177.584 -0.305 0.000 1.169 129 A CA 1.917 53.807 52.037 -0.245 0.000 0.635 129 A CB -1.628 17.434 19.000 0.103 0.000 0.810 129 A HN 0.607 nan 8.150 nan 0.000 0.446 130 G N -0.797 107.862 108.800 -0.235 0.000 2.559 130 G HA2 0.084 4.026 3.960 -0.031 0.000 0.216 130 G HA3 0.084 4.026 3.960 -0.031 0.000 0.216 130 G C 1.543 176.117 174.900 -0.543 0.000 1.126 130 G CA 1.158 46.133 45.100 -0.208 0.000 0.778 130 G HN 0.739 nan 8.290 nan 0.000 0.543 131 A N 0.540 122.706 122.820 -1.090 0.000 1.883 131 A HA -0.031 4.270 4.320 -0.031 0.000 0.217 131 A C 2.144 179.074 177.584 -1.089 0.000 1.186 131 A CA 1.571 52.679 52.037 -1.548 0.000 0.624 131 A CB -0.559 17.457 19.000 -1.640 0.000 0.822 131 A HN 0.477 nan 8.150 nan 0.000 0.444 132 Y N -0.624 119.345 120.300 -0.551 0.000 2.314 132 Y HA 0.190 4.721 4.550 -0.032 0.000 0.294 132 Y C 2.847 178.631 175.900 -0.193 0.000 1.119 132 Y CA 0.444 58.312 58.100 -0.386 0.000 1.179 132 Y CB -0.559 37.589 38.460 -0.519 0.000 1.025 132 Y HN 0.284 nan 8.280 nan 0.000 0.541 133 A N 0.645 123.396 122.820 -0.115 0.000 1.877 133 A HA -0.140 4.162 4.320 -0.031 0.000 0.216 133 A C 2.186 179.792 177.584 0.038 0.000 1.186 133 A CA 1.321 53.342 52.037 -0.027 0.000 0.620 133 A CB -0.898 18.090 19.000 -0.020 0.000 0.822 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 L N -0.671 120.563 121.223 0.018 0.000 2.275 134 L HA -0.106 4.216 4.340 -0.031 0.000 0.215 134 L C 2.198 179.145 176.870 0.127 0.000 1.119 134 L CA 1.727 56.651 54.840 0.139 0.000 0.790 134 L CB -0.620 41.582 42.059 0.238 0.000 0.919 134 L HN 0.414 nan 8.230 nan 0.000 0.443 135 E N 0.283 120.528 120.200 0.075 0.000 2.047 135 E HA -0.153 4.179 4.350 -0.031 0.000 0.191 135 E C 2.128 178.796 176.600 0.113 0.000 0.987 135 E CA 1.315 57.781 56.400 0.111 0.000 0.799 135 E CB 0.075 29.880 29.700 0.175 0.000 0.752 135 E HN 0.565 nan 8.360 nan 0.000 0.449 136 A N 1.224 124.106 122.820 0.103 0.000 1.902 136 A HA -0.087 4.214 4.320 -0.031 0.000 0.217 136 A C 2.394 180.105 177.584 0.211 0.000 1.181 136 A CA 2.006 54.123 52.037 0.133 0.000 0.623 136 A CB -0.546 18.506 19.000 0.086 0.000 0.818 136 A HN 0.278 nan 8.150 nan 0.000 0.443 137 A N -0.084 122.845 122.820 0.181 0.000 1.902 137 A HA -0.166 4.136 4.320 -0.031 0.000 0.217 137 A C 2.213 179.889 177.584 0.154 0.000 1.181 137 A CA 1.490 53.641 52.037 0.189 0.000 0.623 137 A CB -0.466 18.666 19.000 0.220 0.000 0.818 137 A HN 0.552 nan 8.150 nan 0.000 0.443 138 R N -0.808 119.774 120.500 0.137 0.000 2.152 138 R HA -0.075 4.247 4.340 -0.031 0.000 0.232 138 R C 1.784 178.142 176.300 0.096 0.000 1.117 138 R CA 1.179 57.336 56.100 0.095 0.000 0.981 138 R CB -0.122 30.228 30.300 0.084 0.000 0.870 138 R HN 0.500 nan 8.270 nan 0.000 0.451 139 Q N -0.776 119.114 119.800 0.150 0.000 2.425 139 Q HA 0.079 4.400 4.340 -0.031 0.000 0.204 139 Q C 0.941 177.035 176.000 0.157 0.000 0.933 139 Q CA 0.873 56.794 55.803 0.197 0.000 0.939 139 Q CB 1.265 30.178 28.738 0.291 0.000 1.044 139 Q HN 0.577 nan 8.270 nan 0.000 0.513 140 G N 0.099 108.954 108.800 0.093 0.000 2.134 140 G HA2 -0.236 3.706 3.960 -0.031 0.000 0.209 140 G HA3 -0.236 3.706 3.960 -0.031 0.000 0.209 140 G C -0.436 174.309 174.900 -0.259 0.000 0.993 140 G CA -0.166 44.876 45.100 -0.096 0.000 0.669 140 G HN 0.234 nan 8.290 nan 0.000 0.519 141 Y N -0.844 119.462 120.300 0.010 0.000 2.598 141 Y HA 0.719 5.251 4.550 -0.030 0.000 0.340 141 Y C 0.835 176.754 175.900 0.031 0.000 1.038 141 Y CA -1.408 56.691 58.100 -0.002 0.000 1.100 141 Y CB 1.248 39.710 38.460 0.004 0.000 1.281 141 Y HN 0.054 nan 8.280 nan 0.000 0.488 142 I N 2.117 122.807 120.570 0.201 0.000 2.301 142 I HA 0.379 4.531 4.170 -0.031 0.000 0.292 142 I C 0.459 176.643 176.117 0.112 0.000 1.046 142 I CA -0.116 61.269 61.300 0.141 0.000 1.282 142 I CB 0.318 38.368 38.000 0.084 0.000 1.409 142 I HN 0.716 nan 8.210 nan 0.000 0.484 143 G N 7.370 116.227 108.800 0.096 0.000 2.388 143 G HA2 0.655 4.596 3.960 -0.031 0.000 0.330 143 G HA3 0.655 4.596 3.960 -0.031 0.000 0.330 143 G C -0.786 174.097 174.900 -0.028 0.000 1.142 143 G CA -0.420 44.692 45.100 0.021 0.000 0.908 143 G HN 0.273 nan 8.290 nan 0.000 0.473 144 L N 0.538 121.682 121.223 -0.132 0.000 2.341 144 L HA 0.859 5.180 4.340 -0.031 0.000 0.267 144 L C 0.023 176.679 176.870 -0.356 0.000 1.009 144 L CA -1.022 53.653 54.840 -0.277 0.000 0.819 144 L CB 1.721 43.543 42.059 -0.395 0.000 1.323 144 L HN 0.723 nan 8.230 nan 0.000 0.425 145 A N 2.690 125.240 122.820 -0.450 0.000 2.456 145 A HA 0.765 5.067 4.320 -0.031 0.000 0.288 145 A C -1.512 175.996 177.584 -0.128 0.000 1.042 145 A CA -0.357 51.531 52.037 -0.249 0.000 0.738 145 A CB 0.886 19.839 19.000 -0.079 0.000 1.266 145 A HN 0.502 nan 8.150 nan 0.000 0.407 146 F N 0.962 121.035 119.950 0.206 0.000 2.561 146 F HA 0.757 5.265 4.527 -0.032 0.000 0.321 146 F C 0.510 176.410 175.800 0.166 0.000 1.065 146 F CA -0.647 57.457 58.000 0.174 0.000 0.934 146 F CB 2.566 41.646 39.000 0.133 0.000 1.215 146 F HN 1.057 nan 8.300 nan 0.000 0.471 147 C N 1.343 120.809 119.300 0.277 0.000 3.253 147 C HA 0.578 5.020 4.460 -0.031 0.000 0.342 147 C C -1.865 173.110 174.990 -0.025 0.000 1.306 147 C CA -0.922 58.106 59.018 0.017 0.000 1.207 147 C CB 1.181 28.708 27.740 -0.354 0.000 1.479 147 C HN 0.951 nan 8.230 nan 0.000 0.469 148 N N 1.203 119.852 118.700 -0.086 0.000 3.002 148 N HA 0.896 5.618 4.740 -0.031 0.000 0.331 148 N C -0.645 174.813 175.510 -0.086 0.000 1.384 148 N CA 0.274 53.287 53.050 -0.062 0.000 0.780 148 N CB 1.612 40.061 38.487 -0.064 0.000 1.492 148 N HN 1.856 nan 8.380 nan 0.000 0.608 149 S N -2.548 113.122 115.700 -0.051 0.000 2.661 149 S HA 0.311 4.762 4.470 -0.031 0.000 0.268 149 S C -1.710 172.833 174.600 -0.096 0.000 1.162 149 S CA -0.996 57.182 58.200 -0.035 0.000 0.817 149 S CB 0.354 63.598 63.200 0.073 0.000 1.141 149 S HN 0.721 nan 8.310 nan 0.000 0.477 150 D N 1.182 121.493 120.400 -0.148 0.000 2.472 150 D HA 0.162 4.784 4.640 -0.031 0.000 0.237 150 D C -0.187 175.840 176.300 -0.454 0.000 1.141 150 D CA 0.012 53.827 54.000 -0.308 0.000 0.875 150 D CB 0.063 40.645 40.800 -0.363 0.000 1.192 150 D HN 0.461 nan 8.370 nan 0.000 0.450 151 S N 1.383 116.846 115.700 -0.395 0.000 2.593 151 S HA 0.035 4.487 4.470 -0.031 0.000 0.300 151 S C 0.224 174.534 174.600 -0.483 0.000 1.267 151 S CA -0.055 57.962 58.200 -0.306 0.000 1.065 151 S CB -0.025 63.058 63.200 -0.196 0.000 0.807 151 S HN 0.539 nan 8.310 nan 0.000 0.499 152 F N 0.289 120.234 119.950 -0.008 0.000 2.665 152 F HA 0.140 4.648 4.527 -0.031 0.000 0.328 152 F C 0.530 176.381 175.800 0.086 0.000 0.848 152 F CA -0.410 57.579 58.000 -0.018 0.000 1.071 152 F CB 0.487 39.447 39.000 -0.066 0.000 0.906 152 F HN 0.513 nan 8.300 nan 0.000 0.654 153 V N 1.829 121.938 119.914 0.325 0.000 2.472 153 V HA 0.586 4.688 4.120 -0.031 0.000 0.290 153 V C -0.047 176.211 176.094 0.272 0.000 1.037 153 V CA -0.821 61.645 62.300 0.278 0.000 0.908 153 V CB 1.175 33.158 31.823 0.267 0.000 0.985 153 V HN 0.312 nan 8.190 nan 0.000 0.454 154 R N 4.758 125.388 120.500 0.216 0.000 2.583 154 R HA 0.685 5.007 4.340 -0.031 0.000 0.268 154 R C -0.327 176.082 176.300 0.181 0.000 1.101 154 R CA -0.840 55.370 56.100 0.184 0.000 1.180 154 R CB 0.436 30.805 30.300 0.114 0.000 1.128 154 R HN 0.713 nan 8.270 nan 0.000 0.568 155 L N -0.053 121.224 121.223 0.090 0.000 2.469 155 L HA 0.224 4.546 4.340 -0.031 0.000 0.253 155 L C 0.908 177.846 176.870 0.113 0.000 1.143 155 L CA -0.837 54.046 54.840 0.071 0.000 0.804 155 L CB 0.441 42.424 42.059 -0.127 0.000 1.214 155 L HN 0.594 nan 8.230 nan 0.000 0.476 156 H N 1.632 120.744 119.070 0.070 0.000 2.929 156 H HA -0.057 4.480 4.556 -0.031 0.000 0.317 156 H C -0.527 174.831 175.328 0.052 0.000 1.031 156 H CA 0.303 56.402 56.048 0.085 0.000 1.466 156 H CB 0.615 30.492 29.762 0.192 0.000 1.482 156 H HN 0.587 nan 8.280 nan 0.000 0.561 157 D N 2.261 122.459 120.400 -0.337 0.000 3.068 157 D HA -0.127 4.495 4.640 -0.031 0.000 0.218 157 D C 0.546 176.785 176.300 -0.103 0.000 1.145 157 D CA 1.213 55.070 54.000 -0.239 0.000 0.896 157 D CB -1.330 39.350 40.800 -0.199 0.000 1.105 157 D HN 0.790 nan 8.370 nan 0.000 0.423 158 G N -0.812 107.950 108.800 -0.064 0.000 2.502 158 G HA2 0.625 4.567 3.960 -0.031 0.000 0.305 158 G HA3 0.625 4.567 3.960 -0.031 0.000 0.305 158 G C 0.296 175.187 174.900 -0.014 0.000 1.190 158 G CA 0.079 45.158 45.100 -0.036 0.000 0.933 158 G HN 0.395 nan 8.290 nan 0.000 0.503 159 A N 0.477 123.296 122.820 -0.001 0.000 2.795 159 A HA 0.646 4.948 4.320 -0.031 0.000 0.282 159 A C -0.110 177.492 177.584 0.030 0.000 0.964 159 A CA -0.176 51.867 52.037 0.010 0.000 1.045 159 A CB -0.230 18.768 19.000 -0.003 0.000 1.174 159 A HN 0.746 nan 8.150 nan 0.000 0.493 160 M N 0.076 119.710 119.600 0.057 0.000 2.605 160 M HA 0.352 4.813 4.480 -0.031 0.000 0.281 160 M C -1.646 174.727 176.300 0.121 0.000 1.166 160 M CA -0.481 54.864 55.300 0.076 0.000 0.875 160 M CB 1.332 33.974 32.600 0.070 0.000 1.732 160 M HN 0.379 nan 8.290 nan 0.000 0.504 161 R N 2.136 122.698 120.500 0.104 0.000 2.449 161 R HA 0.253 4.574 4.340 -0.031 0.000 0.296 161 R C -0.417 175.968 176.300 0.141 0.000 1.047 161 R CA 0.301 56.472 56.100 0.118 0.000 1.018 161 R CB 0.402 30.727 30.300 0.042 0.000 0.962 161 R HN 0.605 nan 8.270 nan 0.000 0.428 162 F N 1.149 121.111 119.950 0.020 0.000 2.495 162 F HA 0.218 4.730 4.527 -0.026 0.000 0.271 162 F C 0.565 176.332 175.800 -0.056 0.000 0.889 162 F CA 0.153 58.135 58.000 -0.031 0.000 1.129 162 F CB 0.272 39.192 39.000 -0.133 0.000 1.169 162 F HN 0.454 nan 8.300 nan 0.000 0.781 163 H N -0.453 118.796 119.070 0.299 0.000 2.508 163 H HA 0.475 5.013 4.556 -0.030 0.000 0.358 163 H C 0.538 175.913 175.328 0.079 0.000 1.212 163 H CA -0.201 55.929 56.048 0.137 0.000 1.356 163 H CB 0.713 30.611 29.762 0.227 0.000 1.525 163 H HN 0.378 nan 8.280 nan 0.000 0.578 164 G N -0.944 107.963 108.800 0.178 0.000 2.508 164 G HA2 0.075 4.017 3.960 -0.031 0.000 0.278 164 G HA3 0.075 4.017 3.960 -0.031 0.000 0.278 164 G C 0.661 175.695 174.900 0.224 0.000 1.389 164 G CA -0.036 45.156 45.100 0.154 0.000 1.050 164 G HN 0.727 nan 8.290 nan 0.000 0.522 165 T N -1.408 113.286 114.554 0.234 0.000 3.194 165 T HA 0.014 4.345 4.350 -0.031 0.000 0.251 165 T C 0.614 175.391 174.700 0.128 0.000 1.132 165 T CA -0.118 62.097 62.100 0.191 0.000 1.028 165 T CB -0.470 68.515 68.868 0.194 0.000 0.976 165 T HN 0.381 nan 8.240 nan 0.000 0.535 166 N N 3.507 122.269 118.700 0.103 0.000 2.998 166 N HA -0.091 4.630 4.740 -0.031 0.000 0.310 166 N C -2.416 173.142 175.510 0.080 0.000 1.111 166 N CA 0.465 53.553 53.050 0.063 0.000 0.815 166 N CB -0.201 38.294 38.487 0.013 0.000 0.986 166 N HN 0.456 nan 8.380 nan 0.000 0.616 167 P HA 0.259 nan 4.420 nan 0.000 0.274 167 P C -0.016 177.427 177.300 0.238 0.000 1.237 167 P CA -0.214 62.975 63.100 0.148 0.000 0.793 167 P CB 1.195 32.982 31.700 0.145 0.000 0.977 168 I N 0.720 121.425 120.570 0.225 0.000 2.466 168 I HA 0.531 4.682 4.170 -0.031 0.000 0.289 168 I C -0.361 175.873 176.117 0.195 0.000 1.026 168 I CA -0.854 60.644 61.300 0.331 0.000 1.078 168 I CB 2.032 40.214 38.000 0.304 0.000 1.249 168 I HN 0.345 nan 8.210 nan 0.000 0.429 169 A N 6.502 129.405 122.820 0.138 0.000 2.353 169 A HA 0.816 5.118 4.320 -0.031 0.000 0.299 169 A C -1.192 176.423 177.584 0.050 0.000 1.089 169 A CA -0.475 51.598 52.037 0.060 0.000 0.736 169 A CB 1.447 20.449 19.000 0.003 0.000 1.195 169 A HN 0.393 nan 8.150 nan 0.000 0.447 170 V N 1.671 121.669 119.914 0.141 0.000 2.531 170 V HA 0.776 4.878 4.120 -0.031 0.000 0.301 170 V C 0.517 176.810 176.094 0.332 0.000 1.034 170 V CA -0.199 62.237 62.300 0.227 0.000 0.865 170 V CB 1.911 33.948 31.823 0.355 0.000 0.995 170 V HN 1.197 nan 8.190 nan 0.000 0.424 171 G N 3.171 112.129 108.800 0.264 0.000 2.557 171 G HA2 0.655 4.596 3.960 -0.031 0.000 0.310 171 G HA3 0.655 4.596 3.960 -0.031 0.000 0.310 171 G C -1.196 173.898 174.900 0.324 0.000 1.328 171 G CA -0.493 44.798 45.100 0.317 0.000 0.945 171 G HN 0.566 nan 8.290 nan 0.000 0.494 172 V N 3.737 123.905 119.914 0.424 0.000 2.540 172 V HA 0.410 4.512 4.120 -0.031 0.000 0.302 172 V C -2.208 174.078 176.094 0.321 0.000 1.035 172 V CA -2.003 60.490 62.300 0.322 0.000 0.873 172 V CB 2.421 34.366 31.823 0.204 0.000 0.992 172 V HN 0.551 nan 8.190 nan 0.000 0.428 173 P HA 0.222 nan 4.420 nan 0.000 0.266 173 P C -0.031 177.406 177.300 0.229 0.000 1.195 173 P CA 0.426 63.667 63.100 0.235 0.000 0.768 173 P CB 0.825 32.653 31.700 0.214 0.000 0.838 174 A N 2.821 125.732 122.820 0.150 0.000 3.763 174 A HA 0.727 5.029 4.320 -0.031 0.000 0.173 174 A C 1.035 178.665 177.584 0.077 0.000 1.783 174 A CA 1.024 53.123 52.037 0.103 0.000 1.617 174 A CB -0.739 18.296 19.000 0.057 0.000 1.579 174 A HN 0.464 nan 8.150 nan 0.000 0.614 175 A N -2.827 120.015 122.820 0.037 0.000 1.748 175 A HA 0.431 4.733 4.320 -0.031 0.000 0.171 175 A C 0.109 177.697 177.584 0.006 0.000 1.736 175 A CA 0.734 52.789 52.037 0.029 0.000 1.179 175 A CB 0.183 19.194 19.000 0.019 0.000 0.961 175 A HN 0.410 nan 8.150 nan 0.000 0.653 176 D N 0.987 121.382 120.400 -0.009 0.000 2.720 176 D HA 0.219 4.840 4.640 -0.031 0.000 0.285 176 D C -1.021 175.251 176.300 -0.046 0.000 1.359 176 D CA 0.148 54.134 54.000 -0.023 0.000 0.818 176 D CB 0.777 41.568 40.800 -0.016 0.000 1.108 176 D HN 0.656 nan 8.370 nan 0.000 0.474 177 D N -1.304 119.058 120.400 -0.063 0.000 2.825 177 D HA 0.139 4.760 4.640 -0.031 0.000 0.327 177 D C -0.222 175.962 176.300 -0.193 0.000 1.277 177 D CA -0.589 53.341 54.000 -0.118 0.000 0.950 177 D CB 0.687 41.433 40.800 -0.088 0.000 1.438 177 D HN -0.333 nan 8.370 nan 0.000 0.526 178 M N 0.162 119.538 119.600 -0.374 0.000 2.238 178 M HA 0.329 4.791 4.480 -0.031 0.000 0.347 178 M C -2.218 173.910 176.300 -0.286 0.000 1.173 178 M CA -1.999 52.895 55.300 -0.676 0.000 1.147 178 M CB -0.804 30.733 32.600 -1.772 0.000 1.547 178 M HN 0.139 nan 8.290 nan 0.000 0.455 179 P HA -0.057 nan 4.420 nan 0.000 0.268 179 P C -0.782 176.800 177.300 0.470 0.000 1.208 179 P CA -0.106 63.131 63.100 0.228 0.000 0.777 179 P CB 0.356 32.208 31.700 0.254 0.000 0.875 180 W N 4.643 126.085 121.300 0.237 0.000 2.303 180 W HA 0.367 5.009 4.660 -0.030 0.000 0.318 180 W C -1.126 175.527 176.519 0.223 0.000 1.362 180 W CA 0.226 57.707 57.345 0.226 0.000 1.234 180 W CB 0.128 29.684 29.460 0.160 0.000 1.248 180 W HN 0.170 nan 8.180 nan 0.000 0.546 181 L N 8.950 130.066 121.223 -0.178 0.000 2.476 181 L HA 0.496 4.818 4.340 -0.031 0.000 0.269 181 L C -1.992 174.592 176.870 -0.477 0.000 0.965 181 L CA -0.989 53.758 54.840 -0.156 0.000 0.845 181 L CB 1.472 43.527 42.059 -0.007 0.000 1.259 181 L HN 0.404 nan 8.230 nan 0.000 0.403 182 L N 4.757 125.776 121.223 -0.340 0.000 2.313 182 L HA 0.749 5.071 4.340 -0.031 0.000 0.283 182 L C -1.425 175.395 176.870 -0.084 0.000 1.013 182 L CA 0.303 54.982 54.840 -0.269 0.000 0.816 182 L CB 1.448 43.425 42.059 -0.135 0.000 1.236 182 L HN 0.701 nan 8.230 nan 0.000 0.419 183 D N 6.101 126.446 120.400 -0.091 0.000 2.386 183 D HA 0.475 5.096 4.640 -0.031 0.000 0.247 183 D C -1.297 174.987 176.300 -0.026 0.000 1.336 183 D CA -0.156 53.821 54.000 -0.038 0.000 0.976 183 D CB 0.888 41.656 40.800 -0.053 0.000 1.257 183 D HN 0.642 nan 8.370 nan 0.000 0.570 184 M N 1.180 120.790 119.600 0.017 0.000 2.433 184 M HA 0.852 5.313 4.480 -0.031 0.000 0.290 184 M C -0.938 175.393 176.300 0.053 0.000 1.173 184 M CA -1.109 54.206 55.300 0.025 0.000 0.905 184 M CB 2.086 34.699 32.600 0.022 0.000 1.692 184 M HN 0.130 nan 8.290 nan 0.000 0.462 185 A N 1.193 124.045 122.820 0.052 0.000 2.351 185 A HA 0.543 4.845 4.320 -0.031 0.000 0.257 185 A C 1.112 178.735 177.584 0.065 0.000 1.087 185 A CA 0.033 52.112 52.037 0.071 0.000 0.798 185 A CB 0.282 19.331 19.000 0.081 0.000 1.033 185 A HN 1.032 nan 8.150 nan 0.000 0.488 186 T N -0.685 113.909 114.554 0.067 0.000 3.035 186 T HA 0.017 4.348 4.350 -0.031 0.000 0.268 186 T C 0.948 175.684 174.700 0.060 0.000 1.109 186 T CA 0.831 62.962 62.100 0.050 0.000 1.119 186 T CB -0.760 68.120 68.868 0.020 0.000 0.900 186 T HN 0.895 nan 8.240 nan 0.000 0.503 187 S N 0.842 116.590 115.700 0.080 0.000 2.603 187 S HA 0.707 5.158 4.470 -0.031 0.000 0.268 187 S C 1.769 176.401 174.600 0.053 0.000 1.317 187 S CA -0.459 57.791 58.200 0.083 0.000 1.012 187 S CB 1.161 64.428 63.200 0.112 0.000 0.926 187 S HN 0.368 nan 8.310 nan 0.000 0.539 188 A N 1.478 124.322 122.820 0.039 0.000 1.884 188 A HA 0.096 4.397 4.320 -0.031 0.000 0.219 188 A C 1.015 178.602 177.584 0.006 0.000 1.197 188 A CA 1.851 53.898 52.037 0.016 0.000 0.637 188 A CB -0.673 18.329 19.000 0.003 0.000 0.827 188 A HN 0.939 nan 8.150 nan 0.000 0.450 189 V N 0.003 119.916 119.914 -0.002 0.000 3.007 189 V HA 0.473 4.574 4.120 -0.031 0.000 0.311 189 V C -2.508 173.589 176.094 0.004 0.000 1.120 189 V CA -2.214 60.077 62.300 -0.015 0.000 0.980 189 V CB 2.381 34.162 31.823 -0.069 0.000 1.033 189 V HN 0.315 nan 8.190 nan 0.000 0.429 190 P HA 0.058 nan 4.420 nan 0.000 0.273 190 P C -0.090 177.209 177.300 -0.002 0.000 1.250 190 P CA 0.147 63.282 63.100 0.057 0.000 0.793 190 P CB 0.820 32.585 31.700 0.108 0.000 1.011 191 Y N 2.112 122.331 120.300 -0.135 0.000 2.242 191 Y HA -0.257 4.289 4.550 -0.007 0.000 0.291 191 Y C 2.302 178.091 175.900 -0.184 0.000 1.137 191 Y CA 2.332 60.271 58.100 -0.269 0.000 1.181 191 Y CB -0.665 37.405 38.460 -0.650 0.000 0.989 191 Y HN 0.447 nan 8.280 nan 0.000 0.527 192 N N -0.510 118.129 118.700 -0.101 0.000 2.348 192 N HA -0.195 4.527 4.740 -0.031 0.000 0.185 192 N C 1.593 177.024 175.510 -0.131 0.000 1.019 192 N CA 1.045 54.030 53.050 -0.107 0.000 0.880 192 N CB -0.302 38.163 38.487 -0.037 0.000 0.965 192 N HN 0.105 nan 8.380 nan 0.000 0.437 193 R N 0.484 120.900 120.500 -0.140 0.000 2.096 193 R HA -0.057 4.265 4.340 -0.031 0.000 0.235 193 R C 2.279 178.486 176.300 -0.156 0.000 1.127 193 R CA 1.313 57.357 56.100 -0.093 0.000 0.968 193 R CB -0.869 29.340 30.300 -0.152 0.000 0.861 193 R HN 0.494 nan 8.270 nan 0.000 0.440 194 V N -0.694 119.009 119.914 -0.351 0.000 2.548 194 V HA -0.103 3.998 4.120 -0.031 0.000 0.249 194 V C 2.090 178.066 176.094 -0.197 0.000 1.055 194 V CA 1.283 63.382 62.300 -0.335 0.000 1.065 194 V CB -0.434 31.083 31.823 -0.509 0.000 0.681 194 V HN 0.134 nan 8.190 nan 0.000 0.462 195 L N -0.607 120.474 121.223 -0.237 0.000 2.056 195 L HA -0.056 4.265 4.340 -0.031 0.000 0.207 195 L C 2.589 179.446 176.870 -0.022 0.000 1.078 195 L CA 1.785 56.560 54.840 -0.108 0.000 0.749 195 L CB -0.650 41.355 42.059 -0.091 0.000 0.901 195 L HN 0.440 nan 8.230 nan 0.000 0.433 196 L N -1.027 120.206 121.223 0.016 0.000 1.994 196 L HA -0.224 4.097 4.340 -0.031 0.000 0.208 196 L C 2.443 179.357 176.870 0.073 0.000 1.071 196 L CA 1.895 56.766 54.840 0.051 0.000 0.745 196 L CB -0.658 41.456 42.059 0.092 0.000 0.892 196 L HN 0.067 nan 8.230 nan 0.000 0.431 197 Y N -0.107 120.145 120.300 -0.080 0.000 2.293 197 Y HA -0.149 4.382 4.550 -0.031 0.000 0.291 197 Y C 2.879 178.745 175.900 -0.056 0.000 1.137 197 Y CA 1.615 59.676 58.100 -0.064 0.000 1.202 197 Y CB -0.537 37.883 38.460 -0.067 0.000 0.990 197 Y HN 0.234 nan 8.280 nan 0.000 0.537 198 R N -0.524 120.031 120.500 0.092 0.000 2.092 198 R HA -0.152 4.169 4.340 -0.031 0.000 0.231 198 R C 2.598 178.906 176.300 0.012 0.000 1.119 198 R CA 1.370 57.491 56.100 0.035 0.000 0.970 198 R CB -0.364 29.941 30.300 0.008 0.000 0.864 198 R HN 0.254 nan 8.270 nan 0.000 0.440 199 S N 0.323 116.024 115.700 0.002 0.000 2.368 199 S HA -0.054 4.398 4.470 -0.031 0.000 0.225 199 S C 1.846 176.427 174.600 -0.032 0.000 1.030 199 S CA 0.995 59.185 58.200 -0.016 0.000 0.999 199 S CB -0.083 63.104 63.200 -0.022 0.000 0.844 199 S HN 0.397 nan 8.310 nan 0.000 0.459 200 L N 0.402 121.592 121.223 -0.054 0.000 2.418 200 L HA 0.262 4.583 4.340 -0.031 0.000 0.218 200 L C 1.827 178.662 176.870 -0.059 0.000 1.125 200 L CA 0.485 55.276 54.840 -0.082 0.000 0.835 200 L CB -0.603 41.362 42.059 -0.158 0.000 0.953 200 L HN 0.583 nan 8.230 nan 0.000 0.454 201 G N -0.156 108.627 108.800 -0.028 0.000 2.143 201 G HA2 -0.214 3.728 3.960 -0.031 0.000 0.248 201 G HA3 -0.214 3.728 3.960 -0.031 0.000 0.248 201 G C 0.126 175.025 174.900 -0.002 0.000 0.991 201 G CA -0.112 44.982 45.100 -0.009 0.000 0.689 201 G HN 0.303 nan 8.290 nan 0.000 0.522 202 Q N 0.034 119.832 119.800 -0.003 0.000 2.215 202 Q HA 0.482 4.804 4.340 -0.031 0.000 0.256 202 Q C 0.668 176.757 176.000 0.148 0.000 0.972 202 Q CA -0.473 55.343 55.803 0.023 0.000 0.889 202 Q CB 1.077 29.763 28.738 -0.087 0.000 1.281 202 Q HN 0.820 nan 8.270 nan 0.000 0.456 203 Q N 0.618 120.500 119.800 0.136 0.000 2.293 203 Q HA 0.468 4.790 4.340 -0.031 0.000 0.251 203 Q C -0.641 175.483 176.000 0.207 0.000 0.930 203 Q CA -0.360 55.523 55.803 0.134 0.000 0.893 203 Q CB 0.651 29.427 28.738 0.064 0.000 1.215 203 Q HN 0.441 nan 8.270 nan 0.000 0.425 204 L N 2.852 124.099 121.223 0.039 0.000 2.466 204 L HA 0.356 4.677 4.340 -0.031 0.000 0.257 204 L C -1.958 174.857 176.870 -0.093 0.000 1.189 204 L CA -2.120 52.601 54.840 -0.199 0.000 0.813 204 L CB 0.317 42.192 42.059 -0.307 0.000 1.118 204 L HN 0.595 nan 8.230 nan 0.000 0.471 205 P HA 0.014 nan 4.420 nan 0.000 0.270 205 P C -1.147 176.122 177.300 -0.052 0.000 1.223 205 P CA -0.398 62.672 63.100 -0.051 0.000 0.785 205 P CB 0.435 32.101 31.700 -0.057 0.000 0.923 206 Q N 1.236 121.020 119.800 -0.026 0.000 2.313 206 Q HA 0.395 4.717 4.340 -0.031 0.000 0.266 206 Q C 1.055 177.039 176.000 -0.027 0.000 0.989 206 Q CA 1.378 57.166 55.803 -0.024 0.000 0.890 206 Q CB -0.622 28.108 28.738 -0.012 0.000 1.200 206 Q HN 0.723 nan 8.270 nan 0.000 0.396 207 G N 2.250 111.033 108.800 -0.028 0.000 2.136 207 G HA2 -0.256 3.685 3.960 -0.031 0.000 0.242 207 G HA3 -0.256 3.685 3.960 -0.031 0.000 0.242 207 G C 0.419 175.305 174.900 -0.023 0.000 0.989 207 G CA 0.532 45.618 45.100 -0.023 0.000 0.682 207 G HN 1.130 nan 8.290 nan 0.000 0.522 208 V N -3.843 116.046 119.914 -0.041 0.000 3.174 208 V HA 0.774 4.876 4.120 -0.031 0.000 0.254 208 V C 1.051 177.126 176.094 -0.032 0.000 1.120 208 V CA 1.445 63.717 62.300 -0.048 0.000 1.114 208 V CB 0.225 31.987 31.823 -0.101 0.000 0.756 208 V HN 1.978 nan 8.190 nan 0.000 0.467 209 A N -0.566 122.236 122.820 -0.030 0.000 2.593 209 A HA 0.884 5.186 4.320 -0.031 0.000 0.290 209 A C -0.592 176.996 177.584 0.006 0.000 1.126 209 A CA -0.155 51.880 52.037 -0.003 0.000 0.695 209 A CB 1.709 20.692 19.000 -0.028 0.000 1.290 209 A HN 0.341 nan 8.150 nan 0.000 0.414 210 S N -0.040 115.677 115.700 0.029 0.000 2.627 210 S HA 0.626 5.077 4.470 -0.031 0.000 0.283 210 S C -0.886 173.735 174.600 0.035 0.000 1.127 210 S CA -0.529 57.686 58.200 0.024 0.000 0.863 210 S CB 1.581 64.796 63.200 0.025 0.000 1.121 210 S HN 0.928 nan 8.310 nan 0.000 0.479 211 D N 0.470 120.885 120.400 0.025 0.000 2.403 211 D HA 0.356 4.977 4.640 -0.031 0.000 0.278 211 D C 1.507 177.828 176.300 0.035 0.000 1.230 211 D CA -0.193 53.825 54.000 0.030 0.000 1.062 211 D CB -0.621 40.190 40.800 0.019 0.000 1.119 211 D HN 0.558 nan 8.370 nan 0.000 0.557 212 G N -1.536 107.283 108.800 0.031 0.000 2.534 212 G HA2 -0.140 3.801 3.960 -0.031 0.000 0.217 212 G HA3 -0.140 3.801 3.960 -0.031 0.000 0.217 212 G C 0.715 175.626 174.900 0.020 0.000 1.128 212 G CA 0.299 45.417 45.100 0.030 0.000 0.784 212 G HN 0.454 nan 8.290 nan 0.000 0.542 213 D N 0.179 120.587 120.400 0.012 0.000 2.339 213 D HA 0.154 4.776 4.640 -0.031 0.000 0.217 213 D C 1.997 178.295 176.300 -0.002 0.000 1.050 213 D CA 0.803 54.805 54.000 0.003 0.000 0.856 213 D CB 0.299 41.099 40.800 -0.001 0.000 0.922 213 D HN 0.369 nan 8.370 nan 0.000 0.518 214 G N 1.149 109.952 108.800 0.004 0.000 2.176 214 G HA2 -0.273 3.669 3.960 -0.031 0.000 0.253 214 G HA3 -0.273 3.669 3.960 -0.031 0.000 0.253 214 G C 0.424 175.314 174.900 -0.016 0.000 0.979 214 G CA 0.368 45.465 45.100 -0.004 0.000 0.641 214 G HN 0.411 nan 8.290 nan 0.000 0.530 215 V N 1.489 121.396 119.914 -0.013 0.000 2.432 215 V HA 0.571 4.673 4.120 -0.031 0.000 0.275 215 V C 0.275 176.363 176.094 -0.011 0.000 1.043 215 V CA -0.763 61.527 62.300 -0.018 0.000 0.925 215 V CB 0.889 32.702 31.823 -0.017 0.000 0.985 215 V HN 0.224 nan 8.190 nan 0.000 0.466 216 D N 3.852 124.242 120.400 -0.016 0.000 2.406 216 D HA 0.276 4.898 4.640 -0.031 0.000 0.234 216 D C 0.126 176.420 176.300 -0.010 0.000 1.196 216 D CA 0.857 54.849 54.000 -0.013 0.000 0.881 216 D CB 0.850 41.639 40.800 -0.019 0.000 1.205 216 D HN 0.834 nan 8.370 nan 0.000 0.453 217 T N -0.126 114.421 114.554 -0.011 0.000 3.012 217 T HA 0.328 4.660 4.350 -0.031 0.000 0.330 217 T C 0.111 174.799 174.700 -0.019 0.000 1.321 217 T CA -0.667 61.427 62.100 -0.010 0.000 1.067 217 T CB 0.853 69.720 68.868 -0.002 0.000 1.235 217 T HN 0.300 nan 8.240 nan 0.000 0.479 218 R N 1.370 121.862 120.500 -0.015 0.000 2.334 218 R HA 0.185 4.506 4.340 -0.031 0.000 0.216 218 R C -0.398 175.898 176.300 -0.007 0.000 0.905 218 R CA -0.265 55.824 56.100 -0.019 0.000 1.064 218 R CB 0.269 30.565 30.300 -0.006 0.000 1.046 218 R HN 0.435 nan 8.270 nan 0.000 0.508 219 D N 1.917 122.316 120.400 -0.002 0.000 2.339 219 D HA 0.075 4.697 4.640 -0.031 0.000 0.241 219 D C -1.385 174.915 176.300 -0.000 0.000 1.183 219 D CA -2.519 51.486 54.000 0.008 0.000 0.859 219 D CB 1.398 42.204 40.800 0.010 0.000 1.067 219 D HN -0.086 nan 8.370 nan 0.000 0.484 220 P HA -0.135 nan 4.420 nan 0.000 0.223 220 P C 0.309 177.607 177.300 -0.003 0.000 1.144 220 P CA 0.949 64.040 63.100 -0.015 0.000 0.783 220 P CB 0.344 32.055 31.700 0.019 0.000 0.771 221 N N -0.211 118.496 118.700 0.012 0.000 2.415 221 N HA 0.062 4.783 4.740 -0.031 0.000 0.176 221 N C 1.765 177.290 175.510 0.025 0.000 1.042 221 N CA 0.594 53.656 53.050 0.019 0.000 0.902 221 N CB -0.147 38.352 38.487 0.019 0.000 0.986 221 N HN 0.082 nan 8.380 nan 0.000 0.447 222 A N 0.761 123.593 122.820 0.020 0.000 2.195 222 A HA 0.119 4.421 4.320 -0.031 0.000 0.210 222 A C 0.807 178.410 177.584 0.032 0.000 1.165 222 A CA -0.171 51.881 52.037 0.024 0.000 0.806 222 A CB -0.344 18.666 19.000 0.016 0.000 0.847 222 A HN 0.125 nan 8.150 nan 0.000 0.482 223 V N -1.525 118.407 119.914 0.030 0.000 2.599 223 V HA 0.238 4.339 4.120 -0.031 0.000 0.300 223 V C 0.184 176.337 176.094 0.099 0.000 1.034 223 V CA 0.365 62.694 62.300 0.048 0.000 1.115 223 V CB 0.627 32.460 31.823 0.017 0.000 0.934 223 V HN 0.432 nan 8.190 nan 0.000 0.485 224 E N 5.007 125.275 120.200 0.114 0.000 2.641 224 E HA 0.346 4.678 4.350 -0.031 0.000 0.224 224 E C -0.048 176.659 176.600 0.178 0.000 0.951 224 E CA 0.128 56.612 56.400 0.140 0.000 1.102 224 E CB 0.954 30.709 29.700 0.092 0.000 1.091 224 E HN 0.980 nan 8.360 nan 0.000 0.507 225 M N -0.997 118.718 119.600 0.192 0.000 2.569 225 M HA 0.335 4.797 4.480 -0.031 0.000 0.287 225 M C -2.019 174.396 176.300 0.192 0.000 1.130 225 M CA -0.717 54.714 55.300 0.218 0.000 0.885 225 M CB 1.371 34.067 32.600 0.159 0.000 1.759 225 M HN -0.207 nan 8.290 nan 0.000 0.515 226 L N 2.291 123.649 121.223 0.225 0.000 2.399 226 L HA 0.881 5.203 4.340 -0.031 0.000 0.266 226 L C 0.417 177.366 176.870 0.131 0.000 1.114 226 L CA -0.682 54.254 54.840 0.160 0.000 0.804 226 L CB 1.611 43.781 42.059 0.186 0.000 1.146 226 L HN 0.931 nan 8.230 nan 0.000 0.451 227 A N 3.431 126.302 122.820 0.085 0.000 2.303 227 A HA 0.710 5.012 4.320 -0.031 0.000 0.317 227 A C -2.457 175.179 177.584 0.086 0.000 1.149 227 A CA -1.627 50.457 52.037 0.079 0.000 0.822 227 A CB 0.442 19.468 19.000 0.043 0.000 1.131 227 A HN 0.393 nan 8.150 nan 0.000 0.493 228 P HA 0.148 nan 4.420 nan 0.000 0.272 228 P C -0.160 177.172 177.300 0.055 0.000 1.230 228 P CA -0.224 62.933 63.100 0.096 0.000 0.788 228 P CB 0.600 32.373 31.700 0.121 0.000 0.949 229 V N 2.180 122.118 119.914 0.040 0.000 2.572 229 V HA 0.429 4.531 4.120 -0.031 0.000 0.291 229 V C 1.215 177.306 176.094 -0.005 0.000 1.039 229 V CA 1.948 64.259 62.300 0.020 0.000 1.055 229 V CB -0.192 31.644 31.823 0.022 0.000 0.969 229 V HN 0.936 nan 8.190 nan 0.000 0.482 230 G N 3.607 112.402 108.800 -0.008 0.000 2.421 230 G HA2 0.137 4.078 3.960 -0.031 0.000 0.188 230 G HA3 0.137 4.078 3.960 -0.031 0.000 0.188 230 G C 1.286 176.172 174.900 -0.023 0.000 1.001 230 G CA 0.608 45.695 45.100 -0.022 0.000 0.693 230 G HN 2.175 nan 8.290 nan 0.000 0.479 231 G N 0.712 109.492 108.800 -0.033 0.000 2.574 231 G HA2 -0.406 3.536 3.960 -0.031 0.000 0.301 231 G HA3 -0.406 3.536 3.960 -0.031 0.000 0.301 231 G C 0.933 175.764 174.900 -0.115 0.000 1.166 231 G CA 1.460 46.530 45.100 -0.050 0.000 0.971 231 G HN 1.317 nan 8.290 nan 0.000 0.542 232 E N 0.299 120.327 120.200 -0.286 0.000 2.204 232 E HA 0.016 4.347 4.350 -0.031 0.000 0.195 232 E C 1.462 177.595 176.600 -0.778 0.000 0.990 232 E CA 1.158 57.277 56.400 -0.468 0.000 0.821 232 E CB -0.140 29.090 29.700 -0.783 0.000 0.750 232 E HN 0.491 nan 8.360 nan 0.000 0.477 233 F N -0.720 118.958 119.950 -0.452 0.000 2.837 233 F HA 0.344 4.853 4.527 -0.031 0.000 0.298 233 F C 1.595 176.698 175.800 -1.160 0.000 1.161 233 F CA -0.233 57.045 58.000 -1.202 0.000 1.353 233 F CB 0.741 39.325 39.000 -0.693 0.000 0.951 233 F HN -0.018 nan 8.300 nan 0.000 0.508 234 G N 0.591 109.016 108.800 -0.624 0.000 2.498 234 G HA2 -0.280 3.661 3.960 -0.031 0.000 0.219 234 G HA3 -0.280 3.661 3.960 -0.031 0.000 0.219 234 G C 1.475 176.252 174.900 -0.205 0.000 1.119 234 G CA 0.620 45.593 45.100 -0.212 0.000 0.766 234 G HN 0.512 nan 8.290 nan 0.000 0.552 235 F N 0.854 120.636 119.950 -0.280 0.000 2.333 235 F HA 0.164 4.673 4.527 -0.032 0.000 0.300 235 F C 2.179 177.957 175.800 -0.037 0.000 1.083 235 F CA 0.639 58.560 58.000 -0.132 0.000 1.395 235 F CB -0.400 38.450 39.000 -0.249 0.000 1.056 235 F HN 0.040 nan 8.300 nan 0.000 0.529 236 K N 0.824 121.238 120.400 0.023 0.000 2.103 236 K HA 0.053 4.354 4.320 -0.031 0.000 0.204 236 K C 2.507 179.131 176.600 0.040 0.000 1.052 236 K CA 0.964 57.307 56.287 0.094 0.000 0.945 236 K CB -0.731 31.771 32.500 0.004 0.000 0.722 236 K HN 0.453 nan 8.250 nan 0.000 0.443 237 G N 1.052 109.852 108.800 0.000 0.000 2.421 237 G HA2 -0.196 3.746 3.960 -0.031 0.000 0.217 237 G HA3 -0.196 3.746 3.960 -0.031 0.000 0.217 237 G C 1.577 176.499 174.900 0.035 0.000 1.143 237 G CA 0.809 45.920 45.100 0.018 0.000 0.784 237 G HN 0.318 nan 8.290 nan 0.000 0.541 238 A N 1.001 123.868 122.820 0.079 0.000 1.968 238 A HA 0.401 4.702 4.320 -0.031 0.000 0.217 238 A C 2.716 180.323 177.584 0.039 0.000 1.169 238 A CA 1.884 53.987 52.037 0.111 0.000 0.638 238 A CB -0.508 18.611 19.000 0.199 0.000 0.812 238 A HN 0.635 nan 8.150 nan 0.000 0.446 239 A N -0.305 122.551 122.820 0.060 0.000 1.968 239 A HA 0.079 4.381 4.320 -0.031 0.000 0.217 239 A C 2.087 179.653 177.584 -0.030 0.000 1.169 239 A CA 1.220 53.278 52.037 0.035 0.000 0.638 239 A CB -0.465 18.579 19.000 0.075 0.000 0.812 239 A HN 0.453 nan 8.150 nan 0.000 0.446 240 L N -0.876 120.326 121.223 -0.034 0.000 2.109 240 L HA -0.115 4.206 4.340 -0.031 0.000 0.207 240 L C 2.923 179.708 176.870 -0.143 0.000 1.086 240 L CA 0.904 55.704 54.840 -0.067 0.000 0.760 240 L CB -0.400 41.643 42.059 -0.026 0.000 0.910 240 L HN 0.409 nan 8.230 nan 0.000 0.437 241 A N 0.030 122.739 122.820 -0.185 0.000 2.121 241 A HA -0.020 4.281 4.320 -0.031 0.000 0.218 241 A C 2.298 179.599 177.584 -0.473 0.000 1.154 241 A CA 1.331 53.176 52.037 -0.320 0.000 0.679 241 A CB -0.795 17.972 19.000 -0.389 0.000 0.795 241 A HN 0.436 nan 8.150 nan 0.000 0.458 242 G N -0.237 108.359 108.800 -0.341 0.000 2.396 242 G HA2 -0.013 3.928 3.960 -0.031 0.000 0.214 242 G HA3 -0.013 3.928 3.960 -0.031 0.000 0.214 242 G C 1.619 176.451 174.900 -0.113 0.000 1.166 242 G CA 1.287 46.287 45.100 -0.166 0.000 0.793 242 G HN 0.884 nan 8.290 nan 0.000 0.533 243 V N 1.115 120.949 119.914 -0.133 0.000 2.343 243 V HA -0.189 3.913 4.120 -0.031 0.000 0.247 243 V C 2.889 178.879 176.094 -0.173 0.000 1.051 243 V CA 2.442 64.671 62.300 -0.118 0.000 1.036 243 V CB -0.905 30.848 31.823 -0.115 0.000 0.654 243 V HN 0.386 nan 8.190 nan 0.000 0.451 244 V N -1.103 118.609 119.914 -0.337 0.000 2.427 244 V HA -0.133 3.969 4.120 -0.031 0.000 0.248 244 V C 2.626 178.659 176.094 -0.101 0.000 1.051 244 V CA 2.298 64.371 62.300 -0.378 0.000 1.048 244 V CB -1.177 30.465 31.823 -0.302 0.000 0.666 244 V HN 0.627 nan 8.190 nan 0.000 0.456 245 E N 1.007 121.153 120.200 -0.091 0.000 2.110 245 E HA -0.119 4.212 4.350 -0.031 0.000 0.193 245 E C 1.899 178.473 176.600 -0.043 0.000 0.988 245 E CA 1.906 58.286 56.400 -0.034 0.000 0.804 245 E CB -0.459 29.261 29.700 0.034 0.000 0.745 245 E HN 0.726 nan 8.360 nan 0.000 0.458 246 I N -0.638 119.885 120.570 -0.079 0.000 2.286 246 I HA -0.181 3.970 4.170 -0.031 0.000 0.245 246 I C 1.619 177.599 176.117 -0.228 0.000 1.104 246 I CA 0.810 62.012 61.300 -0.163 0.000 1.397 246 I CB -0.194 37.666 38.000 -0.234 0.000 1.072 246 I HN 0.104 nan 8.210 nan 0.000 0.417 247 F N 0.321 120.145 119.950 -0.209 0.000 2.325 247 F HA -0.109 4.399 4.527 -0.032 0.000 0.299 247 F C 2.525 178.296 175.800 -0.050 0.000 1.090 247 F CA 0.980 58.817 58.000 -0.271 0.000 1.392 247 F CB -0.056 38.708 39.000 -0.393 0.000 1.053 247 F HN -0.056 nan 8.300 nan 0.000 0.521 248 S N -1.112 114.688 115.700 0.167 0.000 2.486 248 S HA 0.234 4.686 4.470 -0.031 0.000 0.220 248 S C 1.762 176.390 174.600 0.046 0.000 1.011 248 S CA 0.626 58.911 58.200 0.142 0.000 0.921 248 S CB 0.264 63.529 63.200 0.108 0.000 0.785 248 S HN 0.318 nan 8.310 nan 0.000 0.517 249 A N 0.756 123.573 122.820 -0.005 0.000 1.971 249 A HA 0.325 4.627 4.320 -0.031 0.000 0.200 249 A C 2.022 179.580 177.584 -0.043 0.000 1.658 249 A CA 0.573 52.584 52.037 -0.042 0.000 0.962 249 A CB -0.766 18.177 19.000 -0.094 0.000 1.053 249 A HN 0.386 nan 8.150 nan 0.000 0.533 250 V N -1.355 118.524 119.914 -0.057 0.000 2.548 250 V HA -0.046 4.056 4.120 -0.031 0.000 0.249 250 V C 1.950 178.008 176.094 -0.059 0.000 1.055 250 V CA 2.175 64.440 62.300 -0.058 0.000 1.065 250 V CB -0.495 31.287 31.823 -0.068 0.000 0.681 250 V HN 0.297 nan 8.190 nan 0.000 0.462 251 L N 1.743 122.921 121.223 -0.075 0.000 2.558 251 L HA 0.190 4.512 4.340 -0.031 0.000 0.225 251 L C 2.125 179.014 176.870 0.032 0.000 1.128 251 L CA 1.881 56.688 54.840 -0.055 0.000 0.868 251 L CB -0.336 41.636 42.059 -0.143 0.000 1.006 251 L HN 0.726 nan 8.230 nan 0.000 0.454 252 T N -6.136 108.441 114.554 0.038 0.000 2.969 252 T HA 0.400 4.731 4.350 -0.031 0.000 0.250 252 T C 1.464 176.178 174.700 0.023 0.000 1.021 252 T CA 0.384 62.517 62.100 0.055 0.000 1.003 252 T CB 0.513 69.424 68.868 0.071 0.000 1.040 252 T HN 0.284 nan 8.240 nan 0.000 0.492 253 G N 1.552 110.355 108.800 0.005 0.000 2.194 253 G HA2 -0.195 3.747 3.960 -0.031 0.000 0.236 253 G HA3 -0.195 3.747 3.960 -0.031 0.000 0.236 253 G C 0.103 174.997 174.900 -0.011 0.000 0.987 253 G CA 0.111 45.210 45.100 -0.002 0.000 0.635 253 G HN 0.414 nan 8.290 nan 0.000 0.520 254 M N 0.734 120.324 119.600 -0.016 0.000 2.163 254 M HA 0.451 4.912 4.480 -0.031 0.000 0.305 254 M C 1.235 177.502 176.300 -0.056 0.000 1.166 254 M CA -0.599 54.684 55.300 -0.029 0.000 1.132 254 M CB -0.149 32.434 32.600 -0.029 0.000 1.413 254 M HN 0.249 nan 8.290 nan 0.000 0.478 255 R N 0.319 120.777 120.500 -0.071 0.000 2.643 255 R HA 0.378 4.699 4.340 -0.031 0.000 0.270 255 R C -0.391 175.789 176.300 -0.201 0.000 1.061 255 R CA -0.387 55.643 56.100 -0.116 0.000 1.107 255 R CB -0.095 30.143 30.300 -0.102 0.000 0.999 255 R HN 0.464 nan 8.270 nan 0.000 0.460 256 L N 0.900 121.926 121.223 -0.328 0.000 2.466 256 L HA 0.030 4.352 4.340 -0.031 0.000 0.257 256 L C 1.737 178.204 176.870 -0.672 0.000 1.189 256 L CA -0.017 54.489 54.840 -0.557 0.000 0.813 256 L CB 0.768 42.290 42.059 -0.896 0.000 1.118 256 L HN 0.712 nan 8.230 nan 0.000 0.471 257 S N 0.925 116.234 115.700 -0.650 0.000 2.380 257 S HA -0.264 4.188 4.470 -0.031 0.000 0.229 257 S C 1.460 175.777 174.600 -0.472 0.000 1.050 257 S CA 2.333 60.251 58.200 -0.470 0.000 1.100 257 S CB -0.541 62.465 63.200 -0.322 0.000 0.984 257 S HN 0.661 nan 8.310 nan 0.000 0.434 258 F N 0.999 120.756 119.950 -0.322 0.000 2.641 258 F HA 0.143 4.645 4.527 -0.042 0.000 0.298 258 F C 1.393 177.066 175.800 -0.211 0.000 1.146 258 F CA 0.402 58.217 58.000 -0.309 0.000 1.464 258 F CB -0.265 38.487 39.000 -0.414 0.000 1.101 258 F HN 0.040 nan 8.300 nan 0.000 0.585 259 D N 0.768 121.069 120.400 -0.165 0.000 2.389 259 D HA 0.204 4.825 4.640 -0.031 0.000 0.206 259 D C 0.873 177.113 176.300 -0.100 0.000 1.055 259 D CA 0.185 54.156 54.000 -0.048 0.000 0.856 259 D CB 0.378 41.140 40.800 -0.062 0.000 0.957 259 D HN 0.262 nan 8.370 nan 0.000 0.509 260 L N 1.064 122.192 121.223 -0.158 0.000 2.436 260 L HA 0.300 4.621 4.340 -0.031 0.000 0.265 260 L C 0.791 177.592 176.870 -0.115 0.000 1.168 260 L CA -0.566 54.197 54.840 -0.129 0.000 0.815 260 L CB 0.896 42.868 42.059 -0.146 0.000 1.109 260 L HN -0.104 nan 8.230 nan 0.000 0.462 261 A N 3.979 126.745 122.820 -0.090 0.000 2.313 261 A HA 0.523 4.825 4.320 -0.031 0.000 0.261 261 A C -2.311 175.208 177.584 -0.109 0.000 1.090 261 A CA -1.309 50.673 52.037 -0.091 0.000 0.807 261 A CB -0.240 18.717 19.000 -0.072 0.000 1.055 261 A HN 0.454 nan 8.150 nan 0.000 0.492 262 P HA -0.006 nan 4.420 nan 0.000 0.268 262 P C 0.847 178.097 177.300 -0.083 0.000 1.208 262 P CA -0.158 62.867 63.100 -0.125 0.000 0.777 262 P CB 0.303 31.933 31.700 -0.117 0.000 0.875 263 M N 1.114 120.691 119.600 -0.037 0.000 2.388 263 M HA 0.091 4.552 4.480 -0.031 0.000 0.265 263 M C 1.045 177.354 176.300 0.014 0.000 1.088 263 M CA 1.076 56.382 55.300 0.010 0.000 1.134 263 M CB -0.986 31.643 32.600 0.048 0.000 1.384 263 M HN 0.429 nan 8.290 nan 0.000 0.447 264 G N -0.995 107.799 108.800 -0.011 0.000 2.510 264 G HA2 0.489 4.431 3.960 -0.031 0.000 0.280 264 G HA3 0.489 4.431 3.960 -0.031 0.000 0.280 264 G C 0.265 174.988 174.900 -0.295 0.000 1.386 264 G CA -0.193 44.909 45.100 0.002 0.000 1.047 264 G HN 0.416 nan 8.290 nan 0.000 0.527 265 G N -1.018 107.600 108.800 -0.303 0.000 2.489 265 G HA2 0.395 4.336 3.960 -0.031 0.000 0.271 265 G HA3 0.395 4.336 3.960 -0.031 0.000 0.271 265 G C -1.169 173.605 174.900 -0.211 0.000 1.427 265 G CA -0.211 44.572 45.100 -0.528 0.000 1.057 265 G HN 0.403 nan 8.290 nan 0.000 0.532 266 P HA 0.092 nan 4.420 nan 0.000 0.227 266 P C 0.192 177.465 177.300 -0.044 0.000 1.161 266 P CA 0.266 63.368 63.100 0.003 0.000 0.788 266 P CB 0.320 32.045 31.700 0.043 0.000 0.822 267 D N -0.302 119.995 120.400 -0.173 0.000 2.358 267 D HA 0.039 4.661 4.640 -0.031 0.000 0.258 267 D C -0.418 175.706 176.300 -0.293 0.000 1.223 267 D CA 0.041 53.963 54.000 -0.129 0.000 0.886 267 D CB 0.084 40.822 40.800 -0.103 0.000 1.120 267 D HN 0.033 nan 8.370 nan 0.000 0.482 268 F N 1.427 121.384 119.950 0.013 0.000 2.775 268 F HA 0.050 4.573 4.527 -0.006 0.000 0.313 268 F C 1.765 177.572 175.800 0.011 0.000 1.121 268 F CA -0.273 57.732 58.000 0.008 0.000 1.206 268 F CB 0.612 39.603 39.000 -0.015 0.000 1.052 268 F HN 0.307 nan 8.300 nan 0.000 0.524 269 S N -2.572 113.205 115.700 0.128 0.000 2.641 269 S HA 0.112 4.564 4.470 -0.031 0.000 0.239 269 S C 0.817 175.429 174.600 0.021 0.000 1.081 269 S CA -0.007 58.239 58.200 0.076 0.000 0.904 269 S CB -0.218 63.020 63.200 0.062 0.000 0.803 269 S HN -0.011 nan 8.310 nan 0.000 0.510 270 T N 5.151 119.704 114.554 -0.003 0.000 2.779 270 T HA 0.421 4.753 4.350 -0.031 0.000 0.296 270 T C -2.689 171.986 174.700 -0.042 0.000 0.938 270 T CA -0.751 61.328 62.100 -0.036 0.000 1.119 270 T CB 0.808 69.656 68.868 -0.035 0.000 0.891 270 T HN 0.177 nan 8.240 nan 0.000 0.526 271 P HA 0.203 nan 4.420 nan 0.000 0.268 271 P C 0.633 177.924 177.300 -0.016 0.000 1.205 271 P CA -0.325 62.732 63.100 -0.072 0.000 0.771 271 P CB 0.712 32.242 31.700 -0.285 0.000 0.858 272 R N 2.313 122.829 120.500 0.027 0.000 2.161 272 R HA 0.128 4.449 4.340 -0.031 0.000 0.213 272 R C 1.062 177.378 176.300 0.026 0.000 1.055 272 R CA 0.653 56.763 56.100 0.016 0.000 0.996 272 R CB -0.403 29.907 30.300 0.017 0.000 0.901 272 R HN 0.794 nan 8.270 nan 0.000 0.456 273 G N 2.162 111.008 108.800 0.076 0.000 2.333 273 G HA2 -0.270 3.672 3.960 -0.031 0.000 0.296 273 G HA3 -0.270 3.672 3.960 -0.031 0.000 0.296 273 G C -0.242 174.665 174.900 0.012 0.000 1.059 273 G CA -0.141 45.003 45.100 0.074 0.000 1.050 273 G HN 0.214 nan 8.290 nan 0.000 0.508 274 L N 0.472 121.694 121.223 -0.001 0.000 2.371 274 L HA 0.652 4.974 4.340 -0.031 0.000 0.272 274 L C 1.174 178.010 176.870 -0.057 0.000 1.124 274 L CA 0.323 55.134 54.840 -0.048 0.000 0.816 274 L CB 0.882 42.899 42.059 -0.069 0.000 1.129 274 L HN 0.347 nan 8.230 nan 0.000 0.448 275 G N 2.284 111.046 108.800 -0.063 0.000 2.441 275 G HA2 0.794 4.736 3.960 -0.031 0.000 0.334 275 G HA3 0.794 4.736 3.960 -0.031 0.000 0.334 275 G C -1.372 173.508 174.900 -0.033 0.000 1.161 275 G CA 0.045 45.126 45.100 -0.032 0.000 0.935 275 G HN 0.906 nan 8.290 nan 0.000 0.488 276 A N -0.321 122.518 122.820 0.031 0.000 2.568 276 A HA 0.847 5.149 4.320 -0.031 0.000 0.291 276 A C -2.069 175.661 177.584 0.242 0.000 1.159 276 A CA -0.650 51.443 52.037 0.093 0.000 0.679 276 A CB 1.569 20.578 19.000 0.016 0.000 1.285 276 A HN 1.433 nan 8.150 nan 0.000 0.428 277 F N -0.034 119.975 119.950 0.097 0.000 2.596 277 F HA 0.648 5.156 4.527 -0.032 0.000 0.311 277 F C -1.401 174.372 175.800 -0.045 0.000 1.116 277 F CA -0.472 57.578 58.000 0.084 0.000 0.957 277 F CB 1.973 41.123 39.000 0.250 0.000 1.250 277 F HN 0.499 nan 8.300 nan 0.000 0.444 278 V N 6.381 125.851 119.914 -0.741 0.000 2.769 278 V HA 0.653 4.755 4.120 -0.031 0.000 0.312 278 V C -1.107 174.524 176.094 -0.771 0.000 1.061 278 V CA -0.833 61.121 62.300 -0.576 0.000 0.931 278 V CB 2.117 33.722 31.823 -0.363 0.000 1.010 278 V HN 0.787 nan 8.190 nan 0.000 0.433 279 L N 2.944 123.907 121.223 -0.433 0.000 2.482 279 L HA 0.908 5.229 4.340 -0.031 0.000 0.263 279 L C -0.705 176.078 176.870 -0.144 0.000 0.957 279 L CA -0.378 54.298 54.840 -0.273 0.000 0.836 279 L CB 2.128 44.112 42.059 -0.126 0.000 1.324 279 L HN 0.782 nan 8.230 nan 0.000 0.406 280 A N 4.765 127.534 122.820 -0.085 0.000 2.393 280 A HA 0.807 5.109 4.320 -0.031 0.000 0.306 280 A C -1.780 175.865 177.584 0.101 0.000 1.050 280 A CA -0.502 51.525 52.037 -0.018 0.000 0.724 280 A CB 1.687 20.600 19.000 -0.144 0.000 1.248 280 A HN 0.473 nan 8.150 nan 0.000 0.424 281 L N 1.587 122.921 121.223 0.185 0.000 2.346 281 L HA 0.538 4.860 4.340 -0.031 0.000 0.276 281 L C -0.208 176.835 176.870 0.288 0.000 1.006 281 L CA -0.675 54.307 54.840 0.237 0.000 0.817 281 L CB 1.879 44.021 42.059 0.139 0.000 1.272 281 L HN 0.863 nan 8.230 nan 0.000 0.421 282 K N 4.909 125.476 120.400 0.277 0.000 2.299 282 K HA 0.386 4.688 4.320 -0.031 0.000 0.268 282 K C -1.972 174.656 176.600 0.046 0.000 1.075 282 K CA -1.774 54.559 56.287 0.076 0.000 0.936 282 K CB 1.301 33.851 32.500 0.084 0.000 1.228 282 K HN 0.103 nan 8.250 nan 0.000 0.454 283 P HA -0.189 nan 4.420 nan 0.000 0.217 283 P C 0.012 177.235 177.300 -0.128 0.000 1.151 283 P CA 1.233 64.138 63.100 -0.325 0.000 0.849 283 P CB 0.310 31.412 31.700 -0.997 0.000 0.787 284 E N -1.001 119.103 120.200 -0.160 0.000 2.409 284 E HA -0.037 4.294 4.350 -0.031 0.000 0.198 284 E C 1.880 178.431 176.600 -0.081 0.000 1.024 284 E CA 0.932 57.268 56.400 -0.107 0.000 0.861 284 E CB -0.771 28.852 29.700 -0.129 0.000 0.788 284 E HN 0.212 nan 8.360 nan 0.000 0.521 285 A N -0.850 121.909 122.820 -0.102 0.000 2.178 285 A HA 0.079 4.380 4.320 -0.031 0.000 0.211 285 A C 1.247 178.597 177.584 -0.390 0.000 1.157 285 A CA 0.442 52.323 52.037 -0.259 0.000 0.780 285 A CB -0.122 18.660 19.000 -0.362 0.000 0.828 285 A HN 0.199 nan 8.150 nan 0.000 0.476 286 F N -0.962 118.956 119.950 -0.054 0.000 2.514 286 F HA 0.368 4.876 4.527 -0.031 0.000 0.281 286 F C 0.337 176.126 175.800 -0.019 0.000 1.060 286 F CA -0.213 57.770 58.000 -0.028 0.000 1.397 286 F CB 0.239 39.226 39.000 -0.023 0.000 1.129 286 F HN 0.157 nan 8.300 nan 0.000 0.620 287 L N -2.582 118.741 121.223 0.167 0.000 2.654 287 L HA 0.533 4.854 4.340 -0.031 0.000 0.257 287 L C -0.638 176.265 176.870 0.054 0.000 1.093 287 L CA -1.901 52.999 54.840 0.100 0.000 0.903 287 L CB 0.157 42.293 42.059 0.128 0.000 1.520 287 L HN -0.182 nan 8.230 nan 0.000 0.402 288 E N 0.310 120.541 120.200 0.053 0.000 2.417 288 E HA 0.136 4.468 4.350 -0.031 0.000 0.261 288 E C 0.979 177.617 176.600 0.063 0.000 1.000 288 E CA 0.141 56.564 56.400 0.038 0.000 0.919 288 E CB 0.918 30.640 29.700 0.037 0.000 0.955 288 E HN 0.606 nan 8.360 nan 0.000 0.455 289 R N 3.683 124.202 120.500 0.033 0.000 2.159 289 R HA -0.146 4.175 4.340 -0.031 0.000 0.237 289 R C 0.537 176.909 176.300 0.120 0.000 1.131 289 R CA 2.266 58.400 56.100 0.058 0.000 0.982 289 R CB -0.261 30.035 30.300 -0.008 0.000 0.868 289 R HN 0.726 nan 8.270 nan 0.000 0.453 290 D N -0.856 119.588 120.400 0.074 0.000 2.178 290 D HA -0.120 4.501 4.640 -0.031 0.000 0.202 290 D C 1.680 178.023 176.300 0.072 0.000 0.974 290 D CA 1.565 55.603 54.000 0.063 0.000 0.841 290 D CB 0.075 40.897 40.800 0.036 0.000 0.953 290 D HN 0.281 nan 8.370 nan 0.000 0.478 291 V N -1.699 118.266 119.914 0.085 0.000 3.306 291 V HA 0.041 4.143 4.120 -0.031 0.000 0.264 291 V C 1.705 177.856 176.094 0.095 0.000 1.149 291 V CA 0.498 62.840 62.300 0.070 0.000 1.143 291 V CB -0.686 31.172 31.823 0.059 0.000 0.767 291 V HN 0.075 nan 8.190 nan 0.000 0.476 292 F N 2.255 122.199 119.950 -0.011 0.000 2.219 292 F HA 0.096 4.604 4.527 -0.031 0.000 0.294 292 F C 1.988 177.780 175.800 -0.013 0.000 1.086 292 F CA 1.839 59.827 58.000 -0.020 0.000 1.330 292 F CB -0.056 38.932 39.000 -0.019 0.000 1.047 292 F HN 0.147 nan 8.300 nan 0.000 0.495 293 D N 0.504 120.956 120.400 0.087 0.000 2.183 293 D HA -0.170 4.451 4.640 -0.031 0.000 0.203 293 D C 2.028 178.298 176.300 -0.051 0.000 0.969 293 D CA 1.567 55.567 54.000 -0.000 0.000 0.842 293 D CB -0.458 40.395 40.800 0.088 0.000 0.957 293 D HN 0.654 nan 8.370 nan 0.000 0.484 294 E N 0.494 120.679 120.200 -0.026 0.000 2.152 294 E HA -0.096 4.236 4.350 -0.031 0.000 0.192 294 E C 1.979 178.550 176.600 -0.048 0.000 0.983 294 E CA 1.119 57.505 56.400 -0.024 0.000 0.818 294 E CB -0.184 29.513 29.700 -0.005 0.000 0.758 294 E HN -0.027 nan 8.360 nan 0.000 0.467 295 S N -0.069 115.574 115.700 -0.095 0.000 2.357 295 S HA -0.123 4.329 4.470 -0.031 0.000 0.221 295 S C 1.936 176.465 174.600 -0.119 0.000 1.031 295 S CA 1.209 59.339 58.200 -0.118 0.000 0.982 295 S CB -0.178 62.917 63.200 -0.175 0.000 0.853 295 S HN 0.290 nan 8.310 nan 0.000 0.458 296 M N 1.969 121.433 119.600 -0.227 0.000 2.117 296 M HA 0.017 4.479 4.480 -0.031 0.000 0.262 296 M C 1.935 178.227 176.300 -0.013 0.000 1.065 296 M CA 1.774 56.980 55.300 -0.158 0.000 1.114 296 M CB -0.494 31.910 32.600 -0.327 0.000 1.361 296 M HN 0.275 nan 8.290 nan 0.000 0.408 297 K N -0.584 119.796 120.400 -0.034 0.000 2.032 297 K HA -0.248 4.054 4.320 -0.031 0.000 0.209 297 K C 2.327 178.935 176.600 0.014 0.000 1.048 297 K CA 1.853 58.138 56.287 -0.004 0.000 0.927 297 K CB -0.294 32.201 32.500 -0.008 0.000 0.712 297 K HN 0.368 nan 8.250 nan 0.000 0.441 298 R N -0.578 119.933 120.500 0.020 0.000 2.075 298 R HA -0.197 4.124 4.340 -0.031 0.000 0.232 298 R C 2.356 178.705 176.300 0.081 0.000 1.126 298 R CA 1.532 57.653 56.100 0.036 0.000 0.963 298 R CB -0.507 29.808 30.300 0.026 0.000 0.858 298 R HN 0.311 nan 8.270 nan 0.000 0.435 299 Y N 1.347 121.616 120.300 -0.052 0.000 2.128 299 Y HA -0.211 4.320 4.550 -0.031 0.000 0.284 299 Y C 1.764 177.668 175.900 0.007 0.000 1.154 299 Y CA 1.699 59.775 58.100 -0.040 0.000 1.149 299 Y CB -0.406 38.001 38.460 -0.090 0.000 0.976 299 Y HN 0.065 nan 8.280 nan 0.000 0.505 300 L N -0.635 120.524 121.223 -0.107 0.000 2.131 300 L HA -0.119 4.202 4.340 -0.031 0.000 0.206 300 L C 2.362 179.187 176.870 -0.076 0.000 1.087 300 L CA 1.300 56.053 54.840 -0.145 0.000 0.767 300 L CB -0.489 41.553 42.059 -0.029 0.000 0.917 300 L HN 0.071 nan 8.230 nan 0.000 0.441 301 E N 0.048 120.230 120.200 -0.030 0.000 2.058 301 E HA -0.196 4.136 4.350 -0.031 0.000 0.194 301 E C 2.181 178.771 176.600 -0.018 0.000 0.997 301 E CA 1.432 57.823 56.400 -0.014 0.000 0.801 301 E CB -0.125 29.575 29.700 -0.000 0.000 0.746 301 E HN 0.175 nan 8.360 nan 0.000 0.450 302 V N 0.717 120.623 119.914 -0.013 0.000 2.358 302 V HA -0.210 3.892 4.120 -0.031 0.000 0.246 302 V C 2.329 178.409 176.094 -0.024 0.000 1.047 302 V CA 1.556 63.854 62.300 -0.003 0.000 1.035 302 V CB -0.476 31.366 31.823 0.031 0.000 0.658 302 V HN 0.295 nan 8.190 nan 0.000 0.452 303 L N 0.026 121.202 121.223 -0.078 0.000 1.989 303 L HA -0.216 4.105 4.340 -0.031 0.000 0.211 303 L C 2.876 179.714 176.870 -0.054 0.000 1.071 303 L CA 1.863 56.645 54.840 -0.097 0.000 0.749 303 L CB -0.268 41.652 42.059 -0.232 0.000 0.890 303 L HN 0.197 nan 8.230 nan 0.000 0.431 304 R N -0.622 119.847 120.500 -0.052 0.000 2.148 304 R HA -0.081 4.241 4.340 -0.031 0.000 0.227 304 R C 1.945 178.236 176.300 -0.015 0.000 1.103 304 R CA 0.991 57.074 56.100 -0.027 0.000 0.983 304 R CB -0.540 29.749 30.300 -0.019 0.000 0.874 304 R HN 0.524 nan 8.270 nan 0.000 0.451 305 G N 0.023 108.814 108.800 -0.014 0.000 2.985 305 G HA2 -0.068 3.874 3.960 -0.031 0.000 0.209 305 G HA3 -0.068 3.874 3.960 -0.031 0.000 0.209 305 G C 0.295 175.193 174.900 -0.003 0.000 1.165 305 G CA -0.310 44.786 45.100 -0.006 0.000 0.776 305 G HN 0.132 nan 8.290 nan 0.000 0.541 306 S N 1.041 116.739 115.700 -0.004 0.000 2.568 306 S HA 0.338 4.790 4.470 -0.031 0.000 0.282 306 S C -2.086 172.515 174.600 0.002 0.000 1.338 306 S CA -0.901 57.300 58.200 0.002 0.000 1.045 306 S CB 0.783 63.985 63.200 0.003 0.000 0.873 306 S HN 0.021 nan 8.310 nan 0.000 0.516 307 P HA 0.332 nan 4.420 nan 0.000 0.268 307 P C -1.168 176.135 177.300 0.004 0.000 1.205 307 P CA -0.151 62.951 63.100 0.005 0.000 0.771 307 P CB 0.660 32.364 31.700 0.006 0.000 0.858 308 A N 2.501 125.323 122.820 0.003 0.000 2.344 308 A HA 0.633 4.935 4.320 -0.031 0.000 0.307 308 A C 0.156 177.742 177.584 0.004 0.000 1.151 308 A CA -0.662 51.377 52.037 0.003 0.000 0.842 308 A CB 1.131 20.132 19.000 0.001 0.000 1.350 308 A HN 0.421 nan 8.150 nan 0.000 0.459 309 R N -0.047 120.456 120.500 0.004 0.000 2.697 309 R HA 0.149 4.471 4.340 -0.031 0.000 0.262 309 R C -0.471 175.831 176.300 0.004 0.000 1.255 309 R CA -0.409 55.694 56.100 0.005 0.000 1.136 309 R CB 0.206 30.509 30.300 0.005 0.000 1.169 309 R HN 0.742 nan 8.270 nan 0.000 0.594 310 E N 2.101 122.304 120.200 0.004 0.000 2.406 310 E HA -0.074 4.257 4.350 -0.031 0.000 0.258 310 E C -0.508 176.094 176.600 0.003 0.000 1.043 310 E CA 0.797 57.199 56.400 0.003 0.000 0.929 310 E CB -0.017 29.685 29.700 0.004 0.000 0.969 310 E HN 0.436 nan 8.360 nan 0.000 0.462 311 D N 1.329 121.730 120.400 0.002 0.000 2.837 311 D HA -0.220 4.402 4.640 -0.031 0.000 0.230 311 D C -0.325 175.976 176.300 0.001 0.000 1.152 311 D CA 0.663 54.664 54.000 0.001 0.000 0.736 311 D CB -1.198 39.602 40.800 0.001 0.000 1.084 311 D HN 0.345 nan 8.370 nan 0.000 0.429 312 C N 0.129 119.430 119.300 0.001 0.000 2.531 312 C HA 0.725 5.166 4.460 -0.031 0.000 0.369 312 C C 0.562 175.551 174.990 -0.001 0.000 1.258 312 C CA -0.682 58.336 59.018 -0.000 0.000 1.876 312 C CB 2.480 30.220 27.740 0.001 0.000 2.256 312 C HN 0.205 nan 8.230 nan 0.000 0.510 313 K N 0.500 120.898 120.400 -0.003 0.000 2.498 313 K HA 0.675 4.977 4.320 -0.031 0.000 0.254 313 K C -1.259 175.337 176.600 -0.008 0.000 0.933 313 K CA -0.346 55.938 56.287 -0.005 0.000 0.806 313 K CB 1.830 34.326 32.500 -0.006 0.000 1.301 313 K HN 0.661 nan 8.250 nan 0.000 0.432 314 V N 1.542 121.451 119.914 -0.008 0.000 2.532 314 V HA 0.741 4.843 4.120 -0.031 0.000 0.295 314 V C -0.326 175.757 176.094 -0.018 0.000 1.041 314 V CA -0.751 61.542 62.300 -0.011 0.000 0.926 314 V CB 1.026 32.844 31.823 -0.008 0.000 0.992 314 V HN 0.939 nan 8.190 nan 0.000 0.457 315 M N 2.697 122.281 119.600 -0.027 0.000 2.578 315 M HA 0.929 5.390 4.480 -0.031 0.000 0.276 315 M C -0.572 175.695 176.300 -0.055 0.000 1.245 315 M CA -0.708 54.569 55.300 -0.037 0.000 0.871 315 M CB 1.831 34.408 32.600 -0.039 0.000 1.722 315 M HN 0.917 nan 8.290 nan 0.000 0.473 316 A N 0.774 123.555 122.820 -0.065 0.000 2.272 316 A HA 0.861 5.162 4.320 -0.031 0.000 0.275 316 A C -2.638 174.801 177.584 -0.242 0.000 1.096 316 A CA -1.518 50.459 52.037 -0.099 0.000 0.822 316 A CB -0.426 18.552 19.000 -0.038 0.000 1.088 316 A HN 0.615 nan 8.150 nan 0.000 0.495 317 P HA 0.334 nan 4.420 nan 0.000 0.271 317 P C 0.849 177.781 177.300 -0.614 0.000 1.226 317 P CA 1.754 64.479 63.100 -0.625 0.000 0.765 317 P CB 0.832 31.904 31.700 -1.045 0.000 0.835 318 G N 3.349 111.851 108.800 -0.496 0.000 2.254 318 G HA2 -0.246 3.696 3.960 -0.031 0.000 0.225 318 G HA3 -0.246 3.696 3.960 -0.031 0.000 0.225 318 G C 1.062 175.543 174.900 -0.698 0.000 1.003 318 G CA 0.179 44.876 45.100 -0.672 0.000 0.622 318 G HN 0.415 nan 8.290 nan 0.000 0.507 319 D N 0.192 120.434 120.400 -0.263 0.000 2.149 319 D HA -0.033 4.589 4.640 -0.031 0.000 0.198 319 D C 2.236 178.481 176.300 -0.092 0.000 0.990 319 D CA 1.382 55.356 54.000 -0.045 0.000 0.839 319 D CB -0.179 40.614 40.800 -0.011 0.000 0.948 319 D HN 0.572 nan 8.370 nan 0.000 0.460 320 R N 0.483 120.880 120.500 -0.171 0.000 2.092 320 R HA -0.117 4.204 4.340 -0.031 0.000 0.231 320 R C 1.545 177.743 176.300 -0.170 0.000 1.119 320 R CA 1.064 57.084 56.100 -0.132 0.000 0.970 320 R CB 0.171 30.394 30.300 -0.129 0.000 0.864 320 R HN -0.011 nan 8.270 nan 0.000 0.440 321 E N -0.612 119.381 120.200 -0.344 0.000 2.152 321 E HA -0.150 4.182 4.350 -0.031 0.000 0.192 321 E C 1.372 177.812 176.600 -0.267 0.000 0.983 321 E CA 1.279 57.428 56.400 -0.419 0.000 0.818 321 E CB -0.200 29.067 29.700 -0.722 0.000 0.758 321 E HN 0.485 nan 8.360 nan 0.000 0.467 322 W N 0.207 121.473 121.300 -0.056 0.000 2.584 322 W HA 0.126 4.769 4.660 -0.029 0.000 0.264 322 W C 2.145 178.647 176.519 -0.030 0.000 1.264 322 W CA 0.215 57.535 57.345 -0.041 0.000 1.306 322 W CB 0.089 29.529 29.460 -0.034 0.000 1.110 322 W HN 0.056 nan 8.180 nan 0.000 0.606 323 A N 0.566 123.477 122.820 0.151 0.000 1.898 323 A HA -0.121 4.180 4.320 -0.031 0.000 0.214 323 A C 2.018 179.638 177.584 0.061 0.000 1.183 323 A CA 1.809 53.899 52.037 0.087 0.000 0.622 323 A CB -1.123 17.902 19.000 0.042 0.000 0.824 323 A HN 0.177 nan 8.150 nan 0.000 0.444 324 V N -2.780 117.153 119.914 0.033 0.000 2.719 324 V HA 0.145 4.247 4.120 -0.031 0.000 0.252 324 V C 2.379 178.501 176.094 0.047 0.000 1.065 324 V CA 1.478 63.792 62.300 0.024 0.000 1.086 324 V CB -1.032 30.787 31.823 -0.007 0.000 0.700 324 V HN 0.450 nan 8.190 nan 0.000 0.467 325 A N 1.045 123.912 122.820 0.078 0.000 1.877 325 A HA 0.087 4.388 4.320 -0.031 0.000 0.216 325 A C 2.509 180.155 177.584 0.103 0.000 1.186 325 A CA 2.287 54.391 52.037 0.112 0.000 0.620 325 A CB -1.120 18.020 19.000 0.234 0.000 0.822 325 A HN 0.973 nan 8.150 nan 0.000 0.443 326 A N -0.332 122.552 122.820 0.107 0.000 1.933 326 A HA -0.160 4.142 4.320 -0.031 0.000 0.218 326 A C 2.130 179.748 177.584 0.057 0.000 1.175 326 A CA 1.988 54.069 52.037 0.074 0.000 0.628 326 A CB -0.414 18.627 19.000 0.068 0.000 0.814 326 A HN 0.566 nan 8.150 nan 0.000 0.444 327 K N -0.406 120.027 120.400 0.054 0.000 2.097 327 K HA -0.063 4.239 4.320 -0.031 0.000 0.205 327 K C 1.999 178.630 176.600 0.052 0.000 1.050 327 K CA 1.075 57.389 56.287 0.045 0.000 0.938 327 K CB -0.128 32.395 32.500 0.037 0.000 0.718 327 K HN 0.403 nan 8.250 nan 0.000 0.442 328 R N 0.246 120.781 120.500 0.058 0.000 2.307 328 R HA -0.009 4.312 4.340 -0.031 0.000 0.199 328 R C 1.633 177.974 176.300 0.068 0.000 1.000 328 R CA 0.387 56.526 56.100 0.066 0.000 1.023 328 R CB 0.180 30.519 30.300 0.065 0.000 0.908 328 R HN 0.230 nan 8.270 nan 0.000 0.473 329 E N 1.005 121.242 120.200 0.062 0.000 2.051 329 E HA -0.149 4.183 4.350 -0.031 0.000 0.189 329 E C 1.983 178.616 176.600 0.056 0.000 0.979 329 E CA 1.270 57.704 56.400 0.056 0.000 0.803 329 E CB 0.081 29.810 29.700 0.048 0.000 0.761 329 E HN 0.484 nan 8.360 nan 0.000 0.451 330 R N 0.676 121.208 120.500 0.053 0.000 2.074 330 R HA 0.161 4.483 4.340 -0.031 0.000 0.218 330 R C 2.256 178.598 176.300 0.070 0.000 1.137 330 R CA 0.746 56.878 56.100 0.053 0.000 0.998 330 R CB -0.474 29.848 30.300 0.036 0.000 0.895 330 R HN 0.012 nan 8.270 nan 0.000 0.442 331 E N 1.504 121.743 120.200 0.065 0.000 2.107 331 E HA 0.013 4.344 4.350 -0.031 0.000 0.191 331 E C 0.162 176.848 176.600 0.143 0.000 0.982 331 E CA 0.986 57.430 56.400 0.074 0.000 0.809 331 E CB 0.073 29.802 29.700 0.048 0.000 0.756 331 E HN 0.477 nan 8.360 nan 0.000 0.459 332 G N -0.222 108.653 108.800 0.124 0.000 2.619 332 G HA2 0.050 3.991 3.960 -0.031 0.000 0.686 332 G HA3 0.050 3.991 3.960 -0.031 0.000 0.686 332 G C -0.681 174.290 174.900 0.117 0.000 1.256 332 G CA -0.444 44.739 45.100 0.137 0.000 0.826 332 G HN 0.447 nan 8.290 nan 0.000 0.619 333 A N 2.046 124.935 122.820 0.114 0.000 2.328 333 A HA 0.838 5.139 4.320 -0.031 0.000 0.284 333 A C -1.451 176.204 177.584 0.120 0.000 1.160 333 A CA -0.919 51.183 52.037 0.109 0.000 0.818 333 A CB 0.598 19.667 19.000 0.115 0.000 1.087 333 A HN 0.789 nan 8.150 nan 0.000 0.504 334 P HA 0.213 nan 4.420 nan 0.000 0.276 334 P C -0.679 176.665 177.300 0.073 0.000 1.230 334 P CA 0.068 63.212 63.100 0.074 0.000 0.776 334 P CB 1.408 33.135 31.700 0.044 0.000 0.888 335 V N 4.549 124.493 119.914 0.050 0.000 2.409 335 V HA 0.233 4.335 4.120 -0.031 0.000 0.290 335 V C -0.047 175.999 176.094 -0.080 0.000 1.017 335 V CA -0.817 61.495 62.300 0.020 0.000 0.841 335 V CB 1.111 32.996 31.823 0.104 0.000 1.003 335 V HN 0.677 nan 8.190 nan 0.000 0.426 336 D N 7.668 128.017 120.400 -0.085 0.000 2.363 336 D HA 0.165 4.787 4.640 -0.031 0.000 0.240 336 D C -1.787 174.419 176.300 -0.155 0.000 1.236 336 D CA -0.946 52.991 54.000 -0.105 0.000 0.927 336 D CB 1.078 41.827 40.800 -0.084 0.000 1.150 336 D HN 0.362 nan 8.370 nan 0.000 0.458 337 P HA -0.193 nan 4.420 nan 0.000 0.215 337 P C 1.732 178.942 177.300 -0.150 0.000 1.153 337 P CA 1.129 64.140 63.100 -0.147 0.000 0.853 337 P CB -0.033 31.604 31.700 -0.106 0.000 0.788 338 V N -0.481 119.353 119.914 -0.133 0.000 2.667 338 V HA -0.110 3.992 4.120 -0.031 0.000 0.252 338 V C 2.030 178.008 176.094 -0.192 0.000 1.065 338 V CA 2.572 64.794 62.300 -0.131 0.000 1.083 338 V CB -1.681 30.085 31.823 -0.094 0.000 0.692 338 V HN 0.059 nan 8.190 nan 0.000 0.468 339 T N 0.107 114.503 114.554 -0.263 0.000 2.942 339 T HA -0.022 4.310 4.350 -0.031 0.000 0.265 339 T C 1.933 176.188 174.700 -0.741 0.000 1.062 339 T CA 1.369 63.190 62.100 -0.465 0.000 1.139 339 T CB -0.268 68.344 68.868 -0.427 0.000 0.883 339 T HN 0.535 nan 8.240 nan 0.000 0.468 340 R N 1.087 121.318 120.500 -0.449 0.000 2.092 340 R HA 0.040 4.362 4.340 -0.031 0.000 0.231 340 R C 2.484 178.705 176.300 -0.133 0.000 1.119 340 R CA 1.268 57.198 56.100 -0.284 0.000 0.970 340 R CB -0.342 29.770 30.300 -0.314 0.000 0.864 340 R HN 0.351 nan 8.270 nan 0.000 0.440 341 A N 0.562 123.295 122.820 -0.145 0.000 1.969 341 A HA -0.014 4.288 4.320 -0.031 0.000 0.218 341 A C 2.236 179.805 177.584 -0.024 0.000 1.169 341 A CA 1.393 53.392 52.037 -0.062 0.000 0.635 341 A CB -0.432 18.527 19.000 -0.069 0.000 0.810 341 A HN 0.504 nan 8.150 nan 0.000 0.445 342 A N -1.150 121.618 122.820 -0.087 0.000 1.968 342 A HA 0.095 4.397 4.320 -0.031 0.000 0.217 342 A C 1.972 179.687 177.584 0.217 0.000 1.169 342 A CA 0.946 52.983 52.037 0.001 0.000 0.638 342 A CB -0.677 18.275 19.000 -0.080 0.000 0.812 342 A HN 0.555 nan 8.150 nan 0.000 0.446 343 F N -0.008 120.014 119.950 0.119 0.000 2.259 343 F HA -0.126 4.382 4.527 -0.031 0.000 0.298 343 F C 2.713 178.572 175.800 0.099 0.000 1.088 343 F CA 0.702 58.797 58.000 0.158 0.000 1.358 343 F CB 0.027 39.005 39.000 -0.037 0.000 1.040 343 F HN 0.176 nan 8.300 nan 0.000 0.505 344 S N 0.089 115.929 115.700 0.234 0.000 2.387 344 S HA -0.193 4.258 4.470 -0.031 0.000 0.226 344 S C 1.783 176.459 174.600 0.127 0.000 1.026 344 S CA 1.490 59.774 58.200 0.140 0.000 0.972 344 S CB -0.366 62.888 63.200 0.090 0.000 0.814 344 S HN 0.562 nan 8.310 nan 0.000 0.477 345 E N 0.903 121.175 120.200 0.119 0.000 2.299 345 E HA 0.048 4.380 4.350 -0.031 0.000 0.193 345 E C 1.839 178.493 176.600 0.091 0.000 0.998 345 E CA 0.451 56.895 56.400 0.073 0.000 0.851 345 E CB -0.284 29.438 29.700 0.037 0.000 0.795 345 E HN 0.386 nan 8.360 nan 0.000 0.492 346 L N 0.659 122.009 121.223 0.211 0.000 2.131 346 L HA 0.031 4.352 4.340 -0.031 0.000 0.206 346 L C 2.648 179.719 176.870 0.334 0.000 1.087 346 L CA 0.890 55.907 54.840 0.295 0.000 0.767 346 L CB -0.262 42.059 42.059 0.436 0.000 0.917 346 L HN 0.290 nan 8.230 nan 0.000 0.441 347 A N -0.320 122.704 122.820 0.340 0.000 1.930 347 A HA -0.227 4.074 4.320 -0.031 0.000 0.217 347 A C 2.123 179.802 177.584 0.158 0.000 1.175 347 A CA 1.674 53.890 52.037 0.298 0.000 0.627 347 A CB -0.321 18.812 19.000 0.222 0.000 0.815 347 A HN 0.338 nan 8.150 nan 0.000 0.443 348 E N 0.116 120.372 120.200 0.094 0.000 2.047 348 E HA -0.168 4.164 4.350 -0.031 0.000 0.191 348 E C 2.040 178.623 176.600 -0.029 0.000 0.987 348 E CA 1.675 58.093 56.400 0.030 0.000 0.799 348 E CB -0.173 29.535 29.700 0.013 0.000 0.752 348 E HN 0.590 nan 8.360 nan 0.000 0.449 349 K N -0.845 119.490 120.400 -0.108 0.000 2.026 349 K HA -0.126 4.176 4.320 -0.031 0.000 0.208 349 K C 1.331 177.684 176.600 -0.412 0.000 1.048 349 K CA 1.527 57.617 56.287 -0.329 0.000 0.929 349 K CB -0.211 31.960 32.500 -0.549 0.000 0.713 349 K HN 0.188 nan 8.250 nan 0.000 0.439 350 F N 0.625 120.587 119.950 0.020 0.000 2.727 350 F HA 0.188 4.695 4.527 -0.033 0.000 0.302 350 F C 0.418 176.226 175.800 0.014 0.000 1.097 350 F CA -0.201 57.802 58.000 0.005 0.000 1.330 350 F CB 0.579 39.566 39.000 -0.022 0.000 1.084 350 F HN -0.125 nan 8.300 nan 0.000 0.578 351 S N 0.605 116.390 115.700 0.140 0.000 3.783 351 S HA -0.117 4.334 4.470 -0.031 0.000 0.360 351 S C -0.232 174.436 174.600 0.114 0.000 1.006 351 S CA 0.382 58.643 58.200 0.101 0.000 1.115 351 S CB -2.115 61.129 63.200 0.074 0.000 0.893 351 S HN 0.299 nan 8.310 nan 0.000 0.475 352 V N -2.070 117.935 119.914 0.151 0.000 2.769 352 V HA 0.879 4.981 4.120 -0.031 0.000 0.312 352 V C 0.431 176.619 176.094 0.156 0.000 1.061 352 V CA -0.966 61.421 62.300 0.146 0.000 0.931 352 V CB 2.148 34.063 31.823 0.153 0.000 1.010 352 V HN 0.256 nan 8.190 nan 0.000 0.433 353 S N 5.242 121.009 115.700 0.111 0.000 2.533 353 S HA 0.361 4.813 4.470 -0.031 0.000 0.282 353 S C -1.928 172.688 174.600 0.027 0.000 1.304 353 S CA -0.289 57.944 58.200 0.054 0.000 1.063 353 S CB 0.323 63.532 63.200 0.015 0.000 0.881 353 S HN 0.907 nan 8.310 nan 0.000 0.493 354 P HA 0.335 nan 4.420 nan 0.000 0.276 354 P C -2.883 174.137 177.300 -0.467 0.000 1.252 354 P CA -1.905 60.974 63.100 -0.369 0.000 0.802 354 P CB -0.474 31.104 31.700 -0.203 0.000 1.035 355 P HA 0.085 nan 4.420 nan 0.000 0.271 355 P C 0.069 176.815 177.300 -0.923 0.000 1.216 355 P CA 0.252 62.937 63.100 -0.692 0.000 0.771 355 P CB -0.071 31.217 31.700 -0.686 0.000 0.864 356 T N 1.064 115.259 114.554 -0.597 0.000 2.919 356 T HA 0.295 4.626 4.350 -0.031 0.000 0.302 356 T C -0.313 174.010 174.700 -0.629 0.000 1.031 356 T CA 0.020 61.821 62.100 -0.498 0.000 1.127 356 T CB 0.024 68.737 68.868 -0.257 0.000 0.952 356 T HN 0.150 nan 8.240 nan 0.000 0.540 357 Y N 0.830 121.062 120.300 -0.113 0.000 2.675 357 Y HA 0.700 5.231 4.550 -0.031 0.000 0.328 357 Y C 0.916 176.771 175.900 -0.076 0.000 1.092 357 Y CA -0.924 57.108 58.100 -0.113 0.000 1.190 357 Y CB 1.718 40.160 38.460 -0.030 0.000 1.350 357 Y HN 1.112 nan 8.280 nan 0.000 0.525 358 H N 0.000 119.189 119.070 0.198 0.000 2.539 358 H HA 0.000 4.538 4.556 -0.031 0.000 0.296 358 H CA 0.000 56.108 56.048 0.100 0.000 1.023 358 H CB 0.000 29.801 29.762 0.064 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496