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_A 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 0.000 174.654 174.700 -0.077 0.000 1.109 9 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 9 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 10 V N 1.849 121.714 119.914 -0.080 0.000 3.230 10 V HA 0.710 4.832 4.120 0.003 0.000 0.302 10 V C -1.574 174.536 176.094 0.027 0.000 1.421 10 V CA -1.008 61.267 62.300 -0.042 0.000 1.065 10 V CB 2.132 33.913 31.823 -0.069 0.000 1.097 10 V HN 0.834 nan 8.190 nan 0.000 0.460 11 L N 1.884 123.169 121.223 0.105 0.000 2.352 11 L HA 0.960 5.301 4.340 0.003 0.000 0.269 11 L C -0.162 176.943 176.870 0.392 0.000 1.034 11 L CA -0.466 54.486 54.840 0.186 0.000 0.806 11 L CB 1.684 43.789 42.059 0.076 0.000 1.244 11 L HN 0.785 nan 8.230 nan 0.000 0.447 12 A N 1.046 124.062 122.820 0.326 0.000 2.455 12 A HA 0.735 5.056 4.320 0.003 0.000 0.300 12 A C -0.985 176.699 177.584 0.167 0.000 1.040 12 A CA -0.754 51.450 52.037 0.278 0.000 0.697 12 A CB 1.624 20.813 19.000 0.315 0.000 1.265 12 A HN 0.515 nan 8.150 nan 0.000 0.407 13 R N 1.221 121.763 120.500 0.071 0.000 2.590 13 R HA 0.221 4.562 4.340 0.003 0.000 0.274 13 R C 1.047 177.375 176.300 0.048 0.000 1.061 13 R CA -0.864 55.264 56.100 0.046 0.000 1.081 13 R CB 0.084 30.373 30.300 -0.019 0.000 0.984 13 R HN 0.785 nan 8.270 nan 0.000 0.448 14 L N 1.506 122.764 121.223 0.060 0.000 2.362 14 L HA -0.163 4.178 4.340 0.003 0.000 0.219 14 L C 0.774 177.672 176.870 0.047 0.000 1.134 14 L CA 1.152 56.030 54.840 0.064 0.000 0.807 14 L CB -0.107 41.992 42.059 0.067 0.000 0.927 14 L HN 0.510 nan 8.230 nan 0.000 0.447 15 D N -0.720 119.695 120.400 0.025 0.000 2.240 15 D HA -0.124 4.518 4.640 0.003 0.000 0.206 15 D C 2.048 178.350 176.300 0.003 0.000 0.963 15 D CA 0.445 54.453 54.000 0.014 0.000 0.863 15 D CB 0.282 41.083 40.800 0.002 0.000 0.973 15 D HN 0.080 nan 8.370 nan 0.000 0.501 16 E N 0.195 120.383 120.200 -0.020 0.000 2.110 16 E HA -0.060 4.292 4.350 0.003 0.000 0.193 16 E C 1.867 178.449 176.600 -0.030 0.000 0.988 16 E CA 0.802 57.166 56.400 -0.060 0.000 0.804 16 E CB -0.093 29.531 29.700 -0.127 0.000 0.745 16 E HN 0.236 nan 8.360 nan 0.000 0.458 17 L N 0.074 121.301 121.223 0.006 0.000 2.131 17 L HA -0.040 4.302 4.340 0.003 0.000 0.206 17 L C 2.572 179.494 176.870 0.087 0.000 1.087 17 L CA 1.178 56.048 54.840 0.049 0.000 0.767 17 L CB -0.339 41.771 42.059 0.084 0.000 0.917 17 L HN 0.237 nan 8.230 nan 0.000 0.441 18 E N 0.573 120.813 120.200 0.067 0.000 2.031 18 E HA -0.279 4.073 4.350 0.003 0.000 0.193 18 E C 2.393 179.021 176.600 0.046 0.000 0.994 18 E CA 1.101 57.537 56.400 0.061 0.000 0.800 18 E CB -0.024 29.705 29.700 0.049 0.000 0.752 18 E HN 0.224 nan 8.360 nan 0.000 0.447 19 R N -0.101 120.424 120.500 0.041 0.000 2.096 19 R HA -0.164 4.178 4.340 0.003 0.000 0.235 19 R C 2.328 178.656 176.300 0.048 0.000 1.127 19 R CA 1.428 57.547 56.100 0.033 0.000 0.968 19 R CB -0.489 29.826 30.300 0.024 0.000 0.861 19 R HN 0.318 nan 8.270 nan 0.000 0.440 20 F N 0.576 120.466 119.950 -0.100 0.000 2.113 20 F HA -0.258 4.270 4.527 0.002 0.000 0.297 20 F C 2.347 178.062 175.800 -0.142 0.000 1.103 20 F CA 1.581 59.494 58.000 -0.145 0.000 1.248 20 F CB -0.300 38.555 39.000 -0.242 0.000 0.999 20 F HN 0.038 nan 8.300 nan 0.000 0.475 21 C N 1.114 120.211 119.300 -0.340 0.000 2.429 21 C HA -0.148 4.314 4.460 0.003 0.000 0.277 21 C C 2.842 177.742 174.990 -0.150 0.000 1.262 21 C CA 1.354 60.149 59.018 -0.371 0.000 1.733 21 C CB -1.399 26.328 27.740 -0.022 0.000 2.010 21 C HN 0.531 nan 8.230 nan 0.000 0.483 22 R N 1.290 121.782 120.500 -0.013 0.000 2.081 22 R HA -0.110 4.232 4.340 0.003 0.000 0.235 22 R C 2.246 178.528 176.300 -0.030 0.000 1.131 22 R CA 1.730 57.862 56.100 0.053 0.000 0.960 22 R CB -0.435 29.874 30.300 0.015 0.000 0.856 22 R HN 0.465 nan 8.270 nan 0.000 0.436 23 A N 0.501 123.256 122.820 -0.108 0.000 1.908 23 A HA -0.113 4.208 4.320 0.003 0.000 0.218 23 A C 2.278 179.736 177.584 -0.210 0.000 1.181 23 A CA 1.728 53.698 52.037 -0.113 0.000 0.627 23 A CB -0.574 18.390 19.000 -0.059 0.000 0.818 23 A HN 0.236 nan 8.150 nan 0.000 0.445 24 V N -1.327 118.334 119.914 -0.421 0.000 2.358 24 V HA -0.238 3.883 4.120 0.003 0.000 0.246 24 V C 2.303 178.037 176.094 -0.601 0.000 1.047 24 V CA 1.986 63.922 62.300 -0.607 0.000 1.035 24 V CB -1.042 30.263 31.823 -0.863 0.000 0.658 24 V HN 0.582 nan 8.190 nan 0.000 0.452 25 F N -0.767 118.970 119.950 -0.356 0.000 2.126 25 F HA -0.201 4.328 4.527 0.002 0.000 0.299 25 F C 2.190 177.848 175.800 -0.237 0.000 1.096 25 F CA 1.283 59.115 58.000 -0.281 0.000 1.255 25 F CB -0.373 38.497 39.000 -0.218 0.000 0.997 25 F HN 0.113 nan 8.300 nan 0.000 0.479 26 L N -0.024 121.193 121.223 -0.010 0.000 2.083 26 L HA -0.147 4.194 4.340 0.003 0.000 0.209 26 L C 2.535 179.363 176.870 -0.071 0.000 1.083 26 L CA 1.721 56.542 54.840 -0.032 0.000 0.752 26 L CB -1.400 40.642 42.059 -0.027 0.000 0.899 26 L HN 0.087 nan 8.230 nan 0.000 0.433 27 A N -1.337 121.392 122.820 -0.151 0.000 2.019 27 A HA -0.113 4.208 4.320 0.003 0.000 0.219 27 A C 2.128 179.615 177.584 -0.162 0.000 1.164 27 A CA 1.529 53.484 52.037 -0.136 0.000 0.644 27 A CB -0.673 18.222 19.000 -0.175 0.000 0.805 27 A HN 0.236 nan 8.150 nan 0.000 0.449 28 V N -0.822 118.904 119.914 -0.312 0.000 3.510 28 V HA 0.224 4.346 4.120 0.003 0.000 0.270 28 V C 1.645 177.725 176.094 -0.023 0.000 1.201 28 V CA 0.893 63.081 62.300 -0.187 0.000 1.166 28 V CB -1.184 30.502 31.823 -0.227 0.000 0.825 28 V HN 1.112 nan 8.190 nan 0.000 0.484 29 G N 0.322 109.110 108.800 -0.019 0.000 2.165 29 G HA2 -0.225 3.737 3.960 0.003 0.000 0.226 29 G HA3 -0.225 3.737 3.960 0.003 0.000 0.226 29 G C 0.174 175.082 174.900 0.013 0.000 1.035 29 G CA 0.340 45.446 45.100 0.011 0.000 0.744 29 G HN 0.446 nan 8.290 nan 0.000 0.501 30 T N 0.069 114.628 114.554 0.009 0.000 2.902 30 T HA 0.470 4.821 4.350 0.003 0.000 0.280 30 T C 0.571 175.263 174.700 -0.013 0.000 0.992 30 T CA -0.221 61.884 62.100 0.008 0.000 1.015 30 T CB 0.788 69.673 68.868 0.028 0.000 1.044 30 T HN 0.225 nan 8.240 nan 0.000 0.520 31 D N 1.119 121.503 120.400 -0.027 0.000 2.364 31 D HA 0.018 4.660 4.640 0.003 0.000 0.236 31 D C 1.137 177.408 176.300 -0.049 0.000 1.221 31 D CA 0.290 54.270 54.000 -0.033 0.000 0.891 31 D CB 0.624 41.401 40.800 -0.039 0.000 1.190 31 D HN 0.690 nan 8.370 nan 0.000 0.449 32 E N 0.092 120.267 120.200 -0.042 0.000 2.158 32 E HA -0.127 4.225 4.350 0.003 0.000 0.191 32 E C 1.408 177.966 176.600 -0.070 0.000 0.982 32 E CA 0.557 56.928 56.400 -0.048 0.000 0.823 32 E CB 0.250 29.928 29.700 -0.036 0.000 0.766 32 E HN 0.443 nan 8.360 nan 0.000 0.468 33 E N -0.307 119.852 120.200 -0.068 0.000 2.216 33 E HA -0.091 4.260 4.350 0.003 0.000 0.192 33 E C 1.768 178.302 176.600 -0.109 0.000 0.988 33 E CA 1.004 57.356 56.400 -0.079 0.000 0.834 33 E CB -0.325 29.342 29.700 -0.056 0.000 0.772 33 E HN 0.093 nan 8.360 nan 0.000 0.479 34 T N 1.182 115.662 114.554 -0.125 0.000 2.995 34 T HA 0.102 4.454 4.350 0.003 0.000 0.269 34 T C 1.877 176.345 174.700 -0.386 0.000 1.091 34 T CA 1.086 63.066 62.100 -0.200 0.000 1.128 34 T CB -0.010 68.765 68.868 -0.154 0.000 0.891 34 T HN 0.370 nan 8.240 nan 0.000 0.492 35 A N 1.489 124.135 122.820 -0.290 0.000 1.935 35 A HA -0.000 4.321 4.320 0.003 0.000 0.214 35 A C 2.026 179.460 177.584 -0.251 0.000 1.178 35 A CA 1.027 52.874 52.037 -0.316 0.000 0.640 35 A CB -0.272 18.675 19.000 -0.090 0.000 0.825 35 A HN 0.265 nan 8.150 nan 0.000 0.447 36 D N 0.362 120.658 120.400 -0.173 0.000 2.103 36 D HA 0.014 4.656 4.640 0.003 0.000 0.199 36 D C 2.241 178.447 176.300 -0.157 0.000 0.978 36 D CA 1.537 55.456 54.000 -0.136 0.000 0.829 36 D CB -0.450 40.278 40.800 -0.121 0.000 0.981 36 D HN 0.367 nan 8.370 nan 0.000 0.464 37 A N 0.957 123.682 122.820 -0.159 0.000 1.902 37 A HA -0.036 4.286 4.320 0.003 0.000 0.217 37 A C 2.252 179.849 177.584 0.021 0.000 1.181 37 A CA 2.164 54.179 52.037 -0.037 0.000 0.623 37 A CB -0.685 18.363 19.000 0.081 0.000 0.818 37 A HN 0.231 nan 8.150 nan 0.000 0.443 38 A N -1.423 121.211 122.820 -0.311 0.000 2.014 38 A HA 0.020 4.341 4.320 0.003 0.000 0.218 38 A C 2.169 179.654 177.584 -0.164 0.000 1.163 38 A CA 1.976 53.691 52.037 -0.537 0.000 0.652 38 A CB -0.790 17.249 19.000 -1.602 0.000 0.808 38 A HN 0.410 nan 8.150 nan 0.000 0.449 39 T N -0.716 113.787 114.554 -0.085 0.000 3.014 39 T HA -0.002 4.350 4.350 0.003 0.000 0.263 39 T C 1.998 176.769 174.700 0.119 0.000 1.078 39 T CA 0.851 63.011 62.100 0.101 0.000 1.135 39 T CB -0.094 68.825 68.868 0.085 0.000 0.895 39 T HN 0.491 nan 8.240 nan 0.000 0.480 40 R N 1.202 121.755 120.500 0.089 0.000 2.073 40 R HA 0.129 4.471 4.340 0.003 0.000 0.229 40 R C 2.815 179.252 176.300 0.228 0.000 1.120 40 R CA 1.172 57.345 56.100 0.122 0.000 0.967 40 R CB -0.395 29.901 30.300 -0.008 0.000 0.862 40 R HN 0.314 nan 8.270 nan 0.000 0.436 41 A N 1.193 124.173 122.820 0.268 0.000 1.902 41 A HA -0.155 4.167 4.320 0.003 0.000 0.217 41 A C 2.178 179.921 177.584 0.265 0.000 1.181 41 A CA 1.365 53.511 52.037 0.182 0.000 0.623 41 A CB -0.367 18.760 19.000 0.212 0.000 0.818 41 A HN 0.171 nan 8.150 nan 0.000 0.443 42 M N -1.512 118.272 119.600 0.306 0.000 2.156 42 M HA -0.070 4.411 4.480 0.003 0.000 0.264 42 M C 2.125 178.582 176.300 0.262 0.000 1.067 42 M CA 1.038 56.536 55.300 0.331 0.000 1.131 42 M CB -0.343 32.483 32.600 0.376 0.000 1.368 42 M HN 0.282 nan 8.290 nan 0.000 0.416 43 M N -0.844 118.889 119.600 0.223 0.000 2.213 43 M HA -0.175 4.306 4.480 0.003 0.000 0.263 43 M C 2.005 178.408 176.300 0.173 0.000 1.062 43 M CA 1.794 57.200 55.300 0.177 0.000 1.105 43 M CB -1.568 31.117 32.600 0.142 0.000 1.385 43 M HN 0.337 nan 8.290 nan 0.000 0.417 44 H N -0.031 119.100 119.070 0.102 0.000 2.293 44 H HA -0.057 4.501 4.556 0.002 0.000 0.300 44 H C 2.030 177.393 175.328 0.058 0.000 1.082 44 H CA 2.429 58.517 56.048 0.067 0.000 1.308 44 H CB -0.402 29.372 29.762 0.020 0.000 1.375 44 H HN 0.342 nan 8.280 nan 0.000 0.495 45 G N -1.289 107.619 108.800 0.180 0.000 2.422 45 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 45 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 45 G C 1.733 176.675 174.900 0.070 0.000 1.146 45 G CA 1.169 46.343 45.100 0.122 0.000 0.769 45 G HN 0.470 nan 8.290 nan 0.000 0.547 46 T N -0.134 114.486 114.554 0.110 0.000 2.857 46 T HA -0.034 4.317 4.350 0.003 0.000 0.266 46 T C 2.313 177.047 174.700 0.056 0.000 1.048 46 T CA 1.099 63.261 62.100 0.103 0.000 1.139 46 T CB -0.027 68.929 68.868 0.147 0.000 0.874 46 T HN 0.308 nan 8.240 nan 0.000 0.455 47 R N 0.661 121.179 120.500 0.031 0.000 2.090 47 R HA 0.110 4.451 4.340 0.003 0.000 0.228 47 R C 1.769 178.046 176.300 -0.039 0.000 1.110 47 R CA 0.912 57.021 56.100 0.015 0.000 0.973 47 R CB -0.185 30.133 30.300 0.030 0.000 0.869 47 R HN 0.347 nan 8.270 nan 0.000 0.440 48 L N -0.117 121.021 121.223 -0.140 0.000 2.612 48 L HA 0.216 4.558 4.340 0.003 0.000 0.230 48 L C 1.093 177.875 176.870 -0.146 0.000 1.140 48 L CA 0.570 55.278 54.840 -0.221 0.000 0.896 48 L CB 0.319 42.109 42.059 -0.448 0.000 1.065 48 L HN 0.624 nan 8.230 nan 0.000 0.447 49 G N 0.434 109.196 108.800 -0.064 0.000 2.179 49 G HA2 -0.299 3.662 3.960 0.003 0.000 0.260 49 G HA3 -0.299 3.662 3.960 0.003 0.000 0.260 49 G C 0.477 175.371 174.900 -0.009 0.000 0.977 49 G CA 0.359 45.441 45.100 -0.029 0.000 0.641 49 G HN 0.227 nan 8.290 nan 0.000 0.533 50 V N 1.805 121.715 119.914 -0.007 0.000 2.008 50 V HA 0.313 4.435 4.120 0.003 0.000 0.262 50 V C 1.340 177.504 176.094 0.117 0.000 1.580 50 V CA 0.472 62.802 62.300 0.050 0.000 1.515 50 V CB -0.162 31.686 31.823 0.041 0.000 1.474 50 V HN 0.297 nan 8.190 nan 0.000 0.504 51 D N 2.127 122.582 120.400 0.093 0.000 2.265 51 D HA -0.156 4.486 4.640 0.003 0.000 0.208 51 D C 2.235 178.598 176.300 0.106 0.000 0.977 51 D CA 1.610 55.671 54.000 0.102 0.000 0.871 51 D CB 0.142 40.985 40.800 0.072 0.000 0.925 51 D HN 0.789 nan 8.370 nan 0.000 0.485 52 S N -0.057 115.716 115.700 0.120 0.000 2.419 52 S HA -0.192 4.280 4.470 0.003 0.000 0.235 52 S C 1.095 175.659 174.600 -0.060 0.000 1.019 52 S CA 0.969 59.208 58.200 0.066 0.000 0.982 52 S CB -0.366 62.932 63.200 0.163 0.000 0.789 52 S HN 0.356 nan 8.310 nan 0.000 0.490 53 H N 0.747 119.905 119.070 0.145 0.000 2.505 53 H HA 0.576 5.134 4.556 0.003 0.000 0.260 53 H C 1.021 176.489 175.328 0.233 0.000 1.168 53 H CA -0.038 56.141 56.048 0.218 0.000 0.945 53 H CB 0.261 30.174 29.762 0.251 0.000 1.800 53 H HN 0.423 nan 8.280 nan 0.000 0.586 54 G N -0.254 108.695 108.800 0.248 0.000 2.882 54 G HA2 0.184 4.146 3.960 0.003 0.000 0.164 54 G HA3 0.184 4.146 3.960 0.003 0.000 0.164 54 G C 1.102 176.169 174.900 0.278 0.000 1.429 54 G CA 0.060 45.308 45.100 0.247 0.000 1.059 54 G HN 0.229 nan 8.290 nan 0.000 0.581 55 V N -0.479 119.604 119.914 0.282 0.000 3.380 55 V HA 0.027 4.149 4.120 0.003 0.000 0.268 55 V C 2.378 178.698 176.094 0.377 0.000 1.168 55 V CA 1.627 64.135 62.300 0.345 0.000 1.156 55 V CB -0.896 31.147 31.823 0.367 0.000 0.785 55 V HN 0.673 nan 8.190 nan 0.000 0.487 56 R N 0.689 121.343 120.500 0.256 0.000 2.280 56 R HA 0.151 4.493 4.340 0.003 0.000 0.207 56 R C 1.681 178.043 176.300 0.103 0.000 1.043 56 R CA 1.186 57.378 56.100 0.155 0.000 1.006 56 R CB -0.603 29.734 30.300 0.062 0.000 0.885 56 R HN 0.502 nan 8.270 nan 0.000 0.467 57 L N 0.593 121.887 121.223 0.118 0.000 2.554 57 L HA 0.074 4.416 4.340 0.003 0.000 0.226 57 L C 2.172 179.044 176.870 0.002 0.000 1.137 57 L CA 0.102 54.918 54.840 -0.040 0.000 0.863 57 L CB -0.201 41.838 42.059 -0.033 0.000 0.985 57 L HN 0.273 nan 8.230 nan 0.000 0.451 58 L N 0.300 121.655 121.223 0.221 0.000 2.012 58 L HA -0.253 4.088 4.340 0.003 0.000 0.210 58 L C 2.808 179.739 176.870 0.102 0.000 1.073 58 L CA 1.600 56.566 54.840 0.211 0.000 0.748 58 L CB -0.264 41.894 42.059 0.166 0.000 0.891 58 L HN 0.327 nan 8.230 nan 0.000 0.431 59 A N -0.824 122.062 122.820 0.110 0.000 1.917 59 A HA -0.364 3.958 4.320 0.003 0.000 0.219 59 A C 2.020 179.607 177.584 0.005 0.000 1.182 59 A CA 2.308 54.382 52.037 0.062 0.000 0.633 59 A CB -1.019 18.016 19.000 0.057 0.000 0.819 59 A HN 0.712 nan 8.150 nan 0.000 0.448 60 H N -2.352 116.657 119.070 -0.102 0.000 2.363 60 H HA -0.096 4.462 4.556 0.003 0.000 0.301 60 H C 1.825 177.142 175.328 -0.017 0.000 1.074 60 H CA 1.958 57.928 56.048 -0.129 0.000 1.354 60 H CB -0.281 29.340 29.762 -0.235 0.000 1.397 60 H HN 0.625 nan 8.280 nan 0.000 0.516 61 Y N -0.197 120.246 120.300 0.238 0.000 2.181 61 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 61 Y C 2.812 178.802 175.900 0.149 0.000 1.146 61 Y CA 0.965 59.250 58.100 0.308 0.000 1.164 61 Y CB -0.173 38.630 38.460 0.571 0.000 0.982 61 Y HN 0.246 nan 8.280 nan 0.000 0.515 62 V N -3.157 116.850 119.914 0.154 0.000 2.490 62 V HA -0.225 3.897 4.120 0.003 0.000 0.250 62 V C 1.793 177.882 176.094 -0.008 0.000 1.061 62 V CA 2.202 64.512 62.300 0.016 0.000 1.064 62 V CB -1.326 30.445 31.823 -0.088 0.000 0.670 62 V HN 0.330 nan 8.190 nan 0.000 0.461 63 T N 1.011 115.486 114.554 -0.132 0.000 2.857 63 T HA 0.084 4.435 4.350 0.003 0.000 0.266 63 T C 2.135 176.658 174.700 -0.296 0.000 1.048 63 T CA 1.719 63.615 62.100 -0.341 0.000 1.139 63 T CB -0.413 68.029 68.868 -0.709 0.000 0.874 63 T HN 0.728 nan 8.240 nan 0.000 0.455 64 A N 0.886 123.618 122.820 -0.146 0.000 1.968 64 A HA 0.151 4.472 4.320 0.003 0.000 0.217 64 A C 2.241 179.912 177.584 0.145 0.000 1.169 64 A CA 0.853 52.953 52.037 0.106 0.000 0.638 64 A CB -0.619 18.512 19.000 0.218 0.000 0.812 64 A HN 0.435 nan 8.150 nan 0.000 0.446 65 L N -0.794 120.515 121.223 0.143 0.000 2.023 65 L HA -0.155 4.186 4.340 0.003 0.000 0.205 65 L C 2.596 179.521 176.870 0.093 0.000 1.073 65 L CA 1.558 56.482 54.840 0.139 0.000 0.745 65 L CB -0.596 41.558 42.059 0.158 0.000 0.900 65 L HN 0.429 nan 8.230 nan 0.000 0.435 66 E N -0.007 120.233 120.200 0.067 0.000 2.110 66 E HA -0.171 4.180 4.350 0.003 0.000 0.193 66 E C 2.148 178.779 176.600 0.052 0.000 0.988 66 E CA 1.012 57.448 56.400 0.061 0.000 0.804 66 E CB -0.270 29.467 29.700 0.062 0.000 0.745 66 E HN 0.566 nan 8.360 nan 0.000 0.458 67 G N -0.041 108.787 108.800 0.048 0.000 2.422 67 G HA2 -0.061 3.900 3.960 0.003 0.000 0.218 67 G HA3 -0.061 3.900 3.960 0.003 0.000 0.218 67 G C 1.178 176.134 174.900 0.094 0.000 1.140 67 G CA 0.748 45.900 45.100 0.087 0.000 0.775 67 G HN 0.465 nan 8.290 nan 0.000 0.545 68 G N -0.639 108.216 108.800 0.092 0.000 2.192 68 G HA2 -0.233 3.728 3.960 0.003 0.000 0.193 68 G HA3 -0.233 3.728 3.960 0.003 0.000 0.193 68 G C 1.071 176.015 174.900 0.074 0.000 0.999 68 G CA 0.849 45.993 45.100 0.073 0.000 0.659 68 G HN 0.591 nan 8.290 nan 0.000 0.503 69 R N -0.079 120.489 120.500 0.113 0.000 2.066 69 R HA 0.227 4.568 4.340 0.003 0.000 0.232 69 R C 0.909 177.284 176.300 0.125 0.000 1.131 69 R CA 1.045 57.213 56.100 0.113 0.000 0.955 69 R CB -0.189 30.215 30.300 0.172 0.000 0.851 69 R HN 0.395 nan 8.270 nan 0.000 0.432 70 L N 2.173 123.494 121.223 0.163 0.000 2.272 70 L HA 0.257 4.598 4.340 0.003 0.000 0.289 70 L C -0.434 176.523 176.870 0.145 0.000 1.032 70 L CA -0.978 53.970 54.840 0.180 0.000 0.810 70 L CB 1.216 43.422 42.059 0.246 0.000 1.205 70 L HN 0.138 nan 8.230 nan 0.000 0.422 71 N N 2.623 121.408 118.700 0.141 0.000 2.468 71 N HA 0.050 4.791 4.740 0.003 0.000 0.265 71 N C 0.927 176.491 175.510 0.090 0.000 1.199 71 N CA 0.281 53.399 53.050 0.113 0.000 0.928 71 N CB 0.975 39.542 38.487 0.133 0.000 1.059 71 N HN 0.492 nan 8.380 nan 0.000 0.467 72 R N 2.651 123.193 120.500 0.071 0.000 2.148 72 R HA 0.072 4.413 4.340 0.003 0.000 0.223 72 R C 0.181 176.498 176.300 0.028 0.000 1.088 72 R CA 0.987 57.117 56.100 0.049 0.000 0.985 72 R CB 0.241 30.569 30.300 0.047 0.000 0.880 72 R HN 0.424 nan 8.270 nan 0.000 0.451 73 R N 1.027 121.548 120.500 0.035 0.000 2.629 73 R HA 0.230 4.572 4.340 0.003 0.000 0.277 73 R C -2.546 173.772 176.300 0.029 0.000 1.637 73 R CA -1.438 54.676 56.100 0.023 0.000 1.663 73 R CB 1.415 31.727 30.300 0.020 0.000 1.228 73 R HN 0.057 nan 8.270 nan 0.000 0.632 74 P HA 0.002 nan 4.420 nan 0.000 0.271 74 P C -0.674 176.634 177.300 0.013 0.000 1.216 74 P CA -0.288 62.831 63.100 0.031 0.000 0.771 74 P CB 1.195 32.915 31.700 0.033 0.000 0.864 75 Q N 2.772 122.578 119.800 0.010 0.000 2.636 75 Q HA 0.347 4.689 4.340 0.003 0.000 0.233 75 Q C -0.242 175.752 176.000 -0.011 0.000 1.143 75 Q CA -0.322 55.482 55.803 0.001 0.000 0.969 75 Q CB -0.746 27.995 28.738 0.006 0.000 1.185 75 Q HN 0.431 nan 8.270 nan 0.000 0.546 76 I N 2.006 122.568 120.570 -0.013 0.000 2.662 76 I HA 0.052 4.223 4.170 0.003 0.000 0.285 76 I C 0.172 176.277 176.117 -0.020 0.000 1.161 76 I CA 0.303 61.590 61.300 -0.022 0.000 1.415 76 I CB 0.122 38.111 38.000 -0.019 0.000 1.385 76 I HN 0.492 nan 8.210 nan 0.000 0.552 77 S N 5.997 121.682 115.700 -0.025 0.000 2.546 77 S HA 0.612 5.084 4.470 0.003 0.000 0.274 77 S C -0.571 174.018 174.600 -0.019 0.000 1.121 77 S CA -1.298 56.891 58.200 -0.018 0.000 0.887 77 S CB 1.856 65.047 63.200 -0.013 0.000 1.094 77 S HN 0.684 nan 8.310 nan 0.000 0.474 78 R N 0.989 121.481 120.500 -0.013 0.000 2.196 78 R HA 0.530 4.871 4.340 0.003 0.000 0.340 78 R C 0.824 177.124 176.300 -0.001 0.000 1.043 78 R CA -0.778 55.317 56.100 -0.009 0.000 0.883 78 R CB 0.980 31.276 30.300 -0.007 0.000 1.078 78 R HN 0.536 nan 8.270 nan 0.000 0.462 79 V N 1.935 121.849 119.914 -0.000 0.000 2.515 79 V HA -0.117 4.004 4.120 0.003 0.000 0.250 79 V C 0.464 176.567 176.094 0.016 0.000 1.058 79 V CA 2.045 64.349 62.300 0.006 0.000 1.064 79 V CB -0.134 31.692 31.823 0.004 0.000 0.675 79 V HN 1.020 nan 8.190 nan 0.000 0.461 80 S N -2.158 113.556 115.700 0.023 0.000 2.703 80 S HA 0.765 5.236 4.470 0.003 0.000 0.273 80 S C -0.361 174.267 174.600 0.047 0.000 1.178 80 S CA -0.115 58.109 58.200 0.041 0.000 0.838 80 S CB 1.293 64.523 63.200 0.052 0.000 1.178 80 S HN 1.793 nan 8.310 nan 0.000 0.494 81 G N 0.332 109.182 108.800 0.083 0.000 2.158 81 G HA2 0.486 4.448 3.960 0.003 0.000 0.238 81 G HA3 0.486 4.448 3.960 0.003 0.000 0.238 81 G C -1.336 173.641 174.900 0.128 0.000 1.723 81 G CA -0.353 44.789 45.100 0.070 0.000 0.911 81 G HN 1.888 nan 8.290 nan 0.000 0.741 82 F N 1.922 121.835 119.950 -0.062 0.000 2.581 82 F HA 0.858 5.386 4.527 0.003 0.000 0.311 82 F C 0.767 176.466 175.800 -0.168 0.000 1.113 82 F CA 0.272 58.223 58.000 -0.081 0.000 0.935 82 F CB 1.827 40.796 39.000 -0.052 0.000 1.232 82 F HN 2.209 nan 8.300 nan 0.000 0.445 83 G N 2.332 110.868 108.800 -0.439 0.000 2.514 83 G HA2 -0.006 3.956 3.960 0.003 0.000 0.265 83 G HA3 -0.006 3.956 3.960 0.003 0.000 0.265 83 G C 0.446 174.644 174.900 -1.171 0.000 1.150 83 G CA 0.362 44.944 45.100 -0.863 0.000 0.959 83 G HN 1.955 nan 8.290 nan 0.000 0.556 84 A N -0.075 122.075 122.820 -1.117 0.000 2.462 84 A HA 0.657 4.979 4.320 0.003 0.000 0.261 84 A C 0.898 178.255 177.584 -0.378 0.000 1.323 84 A CA 1.543 53.132 52.037 -0.747 0.000 0.913 84 A CB -0.803 17.903 19.000 -0.490 0.000 1.028 84 A HN 2.290 nan 8.150 nan 0.000 0.511 85 V N -2.692 116.982 119.914 -0.401 0.000 3.126 85 V HA 0.952 5.073 4.120 0.003 0.000 0.314 85 V C -1.129 174.869 176.094 -0.160 0.000 1.138 85 V CA -0.685 61.477 62.300 -0.230 0.000 1.034 85 V CB 1.815 33.527 31.823 -0.185 0.000 1.075 85 V HN 0.614 nan 8.190 nan 0.000 0.442 86 E N -0.277 119.875 120.200 -0.079 0.000 2.419 86 E HA 0.368 4.719 4.350 0.003 0.000 0.285 86 E C -1.499 175.091 176.600 -0.016 0.000 1.079 86 E CA -0.644 55.736 56.400 -0.034 0.000 0.864 86 E CB 1.432 31.107 29.700 -0.042 0.000 1.216 86 E HN 0.880 nan 8.360 nan 0.000 0.428 87 T N 2.247 116.806 114.554 0.009 0.000 2.771 87 T HA 0.564 4.915 4.350 0.003 0.000 0.281 87 T C -0.919 173.777 174.700 -0.006 0.000 0.982 87 T CA -0.456 61.652 62.100 0.013 0.000 0.978 87 T CB 0.409 69.299 68.868 0.037 0.000 0.930 87 T HN 0.382 nan 8.240 nan 0.000 0.447 88 I N 4.564 125.122 120.570 -0.021 0.000 2.412 88 I HA 0.368 4.539 4.170 0.003 0.000 0.296 88 I C 0.165 176.261 176.117 -0.035 0.000 0.987 88 I CA -0.585 60.697 61.300 -0.032 0.000 1.180 88 I CB 1.750 39.721 38.000 -0.047 0.000 1.340 88 I HN 0.620 nan 8.210 nan 0.000 0.455 89 D N 5.980 126.355 120.400 -0.041 0.000 2.454 89 D HA 0.293 4.935 4.640 0.003 0.000 0.225 89 D C 0.604 176.859 176.300 -0.075 0.000 1.081 89 D CA -0.172 53.790 54.000 -0.063 0.000 0.864 89 D CB 1.617 42.379 40.800 -0.062 0.000 1.040 89 D HN 0.685 nan 8.370 nan 0.000 0.517 90 A N 3.651 126.421 122.820 -0.083 0.000 2.178 90 A HA -0.150 4.172 4.320 0.003 0.000 0.218 90 A C 1.060 178.593 177.584 -0.084 0.000 1.157 90 A CA 0.889 52.885 52.037 -0.069 0.000 0.689 90 A CB -0.111 18.858 19.000 -0.052 0.000 0.787 90 A HN 0.753 nan 8.150 nan 0.000 0.465 91 D N -1.588 118.709 120.400 -0.172 0.000 2.746 91 D HA -0.213 4.428 4.640 0.003 0.000 0.236 91 D C 0.006 176.228 176.300 -0.130 0.000 1.129 91 D CA 1.193 55.073 54.000 -0.199 0.000 0.691 91 D CB -2.212 38.557 40.800 -0.050 0.000 1.077 91 D HN 0.708 nan 8.370 nan 0.000 0.432 92 H N -3.853 115.231 119.070 0.024 0.000 2.899 92 H HA -0.182 4.376 4.556 0.003 0.000 0.282 92 H C 0.780 176.136 175.328 0.046 0.000 1.198 92 H CA 1.171 57.240 56.048 0.034 0.000 1.140 92 H CB -2.110 27.676 29.762 0.039 0.000 1.317 92 H HN 0.601 nan 8.280 nan 0.000 0.375 93 A N 0.685 123.557 122.820 0.087 0.000 2.386 93 A HA 0.211 4.533 4.320 0.003 0.000 0.246 93 A C 0.810 178.462 177.584 0.112 0.000 1.089 93 A CA -0.103 51.987 52.037 0.089 0.000 0.790 93 A CB 0.294 19.322 19.000 0.047 0.000 1.042 93 A HN 0.491 nan 8.150 nan 0.000 0.497 94 H N 0.489 119.562 119.070 0.006 0.000 2.815 94 H HA 0.104 4.661 4.556 0.002 0.000 0.350 94 H C 1.602 176.931 175.328 0.001 0.000 1.080 94 H CA 0.824 56.863 56.048 -0.015 0.000 1.433 94 H CB 0.905 30.584 29.762 -0.137 0.000 1.432 94 H HN 0.696 nan 8.280 nan 0.000 0.592 95 G N 3.743 112.350 108.800 -0.322 0.000 2.574 95 G HA2 -0.395 3.567 3.960 0.003 0.000 0.220 95 G HA3 -0.395 3.567 3.960 0.003 0.000 0.220 95 G C 1.691 176.626 174.900 0.058 0.000 1.173 95 G CA 1.453 46.500 45.100 -0.089 0.000 0.772 95 G HN 0.764 nan 8.290 nan 0.000 0.585 96 A N 0.543 123.506 122.820 0.238 0.000 1.908 96 A HA -0.079 4.242 4.320 0.003 0.000 0.218 96 A C 2.351 180.115 177.584 0.301 0.000 1.181 96 A CA 2.357 54.606 52.037 0.353 0.000 0.627 96 A CB -0.428 18.848 19.000 0.462 0.000 0.818 96 A HN 0.382 nan 8.150 nan 0.000 0.445 97 R N 0.058 120.707 120.500 0.248 0.000 2.075 97 R HA 0.048 4.390 4.340 0.003 0.000 0.232 97 R C 2.114 178.461 176.300 0.078 0.000 1.126 97 R CA 1.894 58.080 56.100 0.144 0.000 0.963 97 R CB -0.837 29.503 30.300 0.067 0.000 0.858 97 R HN 0.363 nan 8.270 nan 0.000 0.435 98 A N -1.099 121.739 122.820 0.030 0.000 1.969 98 A HA -0.065 4.257 4.320 0.003 0.000 0.218 98 A C 1.968 179.491 177.584 -0.102 0.000 1.169 98 A CA 1.852 53.872 52.037 -0.029 0.000 0.635 98 A CB -0.546 18.435 19.000 -0.030 0.000 0.810 98 A HN 0.469 nan 8.150 nan 0.000 0.445 99 T N -2.316 112.103 114.554 -0.226 0.000 3.031 99 T HA 0.057 4.409 4.350 0.003 0.000 0.254 99 T C 1.622 176.107 174.700 -0.357 0.000 1.060 99 T CA 0.698 62.496 62.100 -0.503 0.000 1.135 99 T CB -0.314 67.841 68.868 -1.189 0.000 0.896 99 T HN 0.538 nan 8.240 nan 0.000 0.472 100 Y N 1.380 121.624 120.300 -0.092 0.000 2.293 100 Y HA 0.005 4.557 4.550 0.002 0.000 0.291 100 Y C 2.731 178.617 175.900 -0.022 0.000 1.137 100 Y CA 0.574 58.721 58.100 0.077 0.000 1.202 100 Y CB -0.060 38.469 38.460 0.115 0.000 0.990 100 Y HN 0.227 nan 8.280 nan 0.000 0.537 101 A N -0.226 122.659 122.820 0.109 0.000 1.897 101 A HA -0.068 4.254 4.320 0.003 0.000 0.215 101 A C 2.311 179.880 177.584 -0.026 0.000 1.181 101 A CA 1.341 53.394 52.037 0.028 0.000 0.620 101 A CB -1.003 18.002 19.000 0.008 0.000 0.821 101 A HN 0.385 nan 8.150 nan 0.000 0.443 102 A N -1.124 121.655 122.820 -0.068 0.000 1.969 102 A HA -0.055 4.266 4.320 0.003 0.000 0.218 102 A C 2.121 179.626 177.584 -0.131 0.000 1.169 102 A CA 2.053 54.022 52.037 -0.114 0.000 0.635 102 A CB -0.424 18.483 19.000 -0.155 0.000 0.810 102 A HN 0.504 nan 8.150 nan 0.000 0.445 103 M N -0.548 118.989 119.600 -0.105 0.000 2.200 103 M HA -0.011 4.470 4.480 0.003 0.000 0.265 103 M C 1.643 177.882 176.300 -0.102 0.000 1.066 103 M CA 1.813 57.051 55.300 -0.103 0.000 1.127 103 M CB -0.332 32.253 32.600 -0.026 0.000 1.379 103 M HN 0.350 nan 8.290 nan 0.000 0.420 104 E N -0.127 120.042 120.200 -0.052 0.000 2.268 104 E HA -0.124 4.227 4.350 0.003 0.000 0.195 104 E C 1.510 178.051 176.600 -0.098 0.000 0.995 104 E CA 1.013 57.371 56.400 -0.070 0.000 0.836 104 E CB -0.107 29.573 29.700 -0.033 0.000 0.763 104 E HN 0.515 nan 8.360 nan 0.000 0.491 105 N N -0.512 118.132 118.700 -0.092 0.000 2.207 105 N HA -0.008 4.734 4.740 0.003 0.000 0.182 105 N C 1.400 176.840 175.510 -0.115 0.000 1.020 105 N CA 1.238 54.236 53.050 -0.087 0.000 0.858 105 N CB -0.356 38.084 38.487 -0.077 0.000 0.991 105 N HN 0.184 nan 8.380 nan 0.000 0.427 106 A N 0.679 123.404 122.820 -0.158 0.000 1.969 106 A HA -0.050 4.272 4.320 0.003 0.000 0.218 106 A C 2.166 179.611 177.584 -0.232 0.000 1.169 106 A CA 1.033 52.959 52.037 -0.184 0.000 0.635 106 A CB -0.401 18.464 19.000 -0.225 0.000 0.810 106 A HN 0.186 nan 8.150 nan 0.000 0.445 107 M N -0.793 118.609 119.600 -0.330 0.000 2.156 107 M HA -0.082 4.399 4.480 0.003 0.000 0.264 107 M C 2.563 178.639 176.300 -0.372 0.000 1.067 107 M CA 1.272 56.188 55.300 -0.641 0.000 1.131 107 M CB -0.396 31.790 32.600 -0.690 0.000 1.368 107 M HN 0.471 nan 8.290 nan 0.000 0.416 108 A N 0.572 123.284 122.820 -0.179 0.000 1.902 108 A HA -0.119 4.203 4.320 0.003 0.000 0.217 108 A C 2.073 179.655 177.584 -0.003 0.000 1.181 108 A CA 1.373 53.372 52.037 -0.064 0.000 0.623 108 A CB -0.879 18.096 19.000 -0.042 0.000 0.818 108 A HN 0.451 nan 8.150 nan 0.000 0.443 109 L N -1.035 120.196 121.223 0.014 0.000 2.217 109 L HA -0.110 4.231 4.340 0.003 0.000 0.211 109 L C 2.981 179.969 176.870 0.197 0.000 1.107 109 L CA 0.782 55.715 54.840 0.155 0.000 0.783 109 L CB -0.381 41.728 42.059 0.083 0.000 0.919 109 L HN 0.439 nan 8.230 nan 0.000 0.442 110 A N -0.263 122.601 122.820 0.073 0.000 1.968 110 A HA -0.205 4.117 4.320 0.003 0.000 0.217 110 A C 2.155 179.848 177.584 0.182 0.000 1.169 110 A CA 1.459 53.578 52.037 0.137 0.000 0.638 110 A CB -0.287 18.783 19.000 0.117 0.000 0.812 110 A HN 0.324 nan 8.150 nan 0.000 0.446 111 E N -0.170 120.130 120.200 0.167 0.000 2.268 111 E HA -0.098 4.254 4.350 0.003 0.000 0.195 111 E C 1.864 178.441 176.600 -0.039 0.000 0.995 111 E CA 1.382 57.853 56.400 0.119 0.000 0.836 111 E CB -0.079 29.696 29.700 0.124 0.000 0.763 111 E HN 0.618 nan 8.360 nan 0.000 0.491 112 K N -1.647 118.687 120.400 -0.110 0.000 2.335 112 K HA 0.090 4.412 4.320 0.003 0.000 0.195 112 K C 0.193 176.371 176.600 -0.703 0.000 1.058 112 K CA 0.349 56.378 56.287 -0.429 0.000 0.988 112 K CB 0.299 32.463 32.500 -0.560 0.000 0.880 112 K HN 0.110 nan 8.250 nan 0.000 0.513 113 F N -1.131 118.799 119.950 -0.034 0.000 2.781 113 F HA 0.317 4.845 4.527 0.002 0.000 0.322 113 F C 1.118 176.876 175.800 -0.071 0.000 1.108 113 F CA 0.116 58.084 58.000 -0.052 0.000 1.179 113 F CB 1.687 40.654 39.000 -0.055 0.000 1.072 113 F HN 0.174 nan 8.300 nan 0.000 0.545 114 G N 1.325 110.160 108.800 0.058 0.000 2.363 114 G HA2 -0.312 3.649 3.960 0.003 0.000 0.238 114 G HA3 -0.312 3.649 3.960 0.003 0.000 0.238 114 G C 0.041 174.996 174.900 0.092 0.000 1.062 114 G CA 0.454 45.540 45.100 -0.023 0.000 0.629 114 G HN 0.245 nan 8.290 nan 0.000 0.514 115 I N -1.845 118.805 120.570 0.134 0.000 2.994 115 I HA 0.887 5.059 4.170 0.003 0.000 0.306 115 I C 0.125 176.292 176.117 0.083 0.000 1.195 115 I CA -1.619 59.759 61.300 0.130 0.000 1.001 115 I CB 1.649 39.729 38.000 0.134 0.000 1.244 115 I HN 0.914 nan 8.210 nan 0.000 0.437 116 G N 1.424 110.236 108.800 0.020 0.000 2.733 116 G HA2 0.839 4.801 3.960 0.003 0.000 0.289 116 G HA3 0.839 4.801 3.960 0.003 0.000 0.289 116 G C -1.695 173.137 174.900 -0.113 0.000 1.473 116 G CA -0.497 44.573 45.100 -0.050 0.000 1.123 116 G HN 0.971 nan 8.290 nan 0.000 0.544 117 A N 1.324 124.064 122.820 -0.133 0.000 2.343 117 A HA 0.883 5.205 4.320 0.003 0.000 0.316 117 A C -0.340 177.072 177.584 -0.287 0.000 1.104 117 A CA -0.697 51.202 52.037 -0.230 0.000 0.768 117 A CB 1.766 20.804 19.000 0.064 0.000 1.213 117 A HN 2.091 nan 8.150 nan 0.000 0.456 118 V N -0.245 119.359 119.914 -0.517 0.000 2.623 118 V HA 0.875 4.996 4.120 0.003 0.000 0.304 118 V C 0.025 175.928 176.094 -0.319 0.000 1.054 118 V CA -0.466 61.642 62.300 -0.320 0.000 0.882 118 V CB 0.975 32.653 31.823 -0.243 0.000 1.002 118 V HN 1.668 nan 8.190 nan 0.000 0.424 119 A N 6.095 128.885 122.820 -0.051 0.000 2.320 119 A HA 0.848 5.170 4.320 0.003 0.000 0.287 119 A C -0.222 177.378 177.584 0.026 0.000 1.181 119 A CA -0.542 51.560 52.037 0.108 0.000 0.831 119 A CB 0.202 19.314 19.000 0.185 0.000 1.102 119 A HN 0.933 nan 8.150 nan 0.000 0.513 120 I N 2.794 123.386 120.570 0.036 0.000 2.336 120 I HA 0.391 4.563 4.170 0.003 0.000 0.292 120 I C 0.477 176.597 176.117 0.005 0.000 0.991 120 I CA -0.253 61.044 61.300 -0.006 0.000 1.227 120 I CB 1.330 39.313 38.000 -0.028 0.000 1.366 120 I HN 0.692 nan 8.210 nan 0.000 0.466 121 R N 3.758 124.247 120.500 -0.019 0.000 2.832 121 R HA 0.412 4.753 4.340 0.003 0.000 0.271 121 R C -0.307 175.955 176.300 -0.064 0.000 0.996 121 R CA -1.053 55.030 56.100 -0.029 0.000 0.977 121 R CB 1.158 31.441 30.300 -0.029 0.000 1.168 121 R HN 0.598 nan 8.270 nan 0.000 0.482 122 N N 0.028 118.688 118.700 -0.067 0.000 2.686 122 N HA -0.227 4.515 4.740 0.003 0.000 0.261 122 N C -0.761 174.710 175.510 -0.065 0.000 1.001 122 N CA 0.786 53.774 53.050 -0.103 0.000 0.764 122 N CB -0.413 37.865 38.487 -0.347 0.000 0.898 122 N HN 0.406 nan 8.380 nan 0.000 0.544 123 S N -0.948 114.741 115.700 -0.019 0.000 2.721 123 S HA 0.855 5.327 4.470 0.003 0.000 0.296 123 S C 0.034 174.644 174.600 0.016 0.000 1.093 123 S CA 0.181 58.376 58.200 -0.010 0.000 0.959 123 S CB 1.198 64.376 63.200 -0.035 0.000 1.301 123 S HN 0.480 nan 8.310 nan 0.000 0.550 124 S N -0.369 115.325 115.700 -0.010 0.000 2.752 124 S HA 0.401 4.872 4.470 0.003 0.000 0.284 124 S C -0.953 173.631 174.600 -0.027 0.000 1.189 124 S CA -0.745 57.465 58.200 0.017 0.000 0.835 124 S CB 0.345 63.592 63.200 0.079 0.000 1.192 124 S HN 0.816 nan 8.310 nan 0.000 0.506 125 H N 1.451 120.505 119.070 -0.027 0.000 3.167 125 H HA 0.024 4.582 4.556 0.003 0.000 0.306 125 H C 0.161 175.514 175.328 0.041 0.000 0.965 125 H CA 1.022 57.072 56.048 0.003 0.000 1.408 125 H CB -0.025 29.842 29.762 0.175 0.000 1.406 125 H HN 0.706 nan 8.280 nan 0.000 0.576 126 F N 2.950 122.769 119.950 -0.217 0.000 2.708 126 F HA 0.356 4.884 4.527 0.002 0.000 0.300 126 F C 1.027 176.906 175.800 0.131 0.000 1.118 126 F CA -0.253 57.715 58.000 -0.053 0.000 1.307 126 F CB 0.268 39.190 39.000 -0.130 0.000 0.986 126 F HN 0.796 nan 8.300 nan 0.000 0.522 127 G N 2.644 111.760 108.800 0.526 0.000 2.566 127 G HA2 -0.320 3.642 3.960 0.003 0.000 0.280 127 G HA3 -0.320 3.642 3.960 0.003 0.000 0.280 127 G C -2.613 172.545 174.900 0.430 0.000 1.225 127 G CA -0.336 45.188 45.100 0.707 0.000 0.966 127 G HN 0.314 nan 8.290 nan 0.000 0.560 128 P HA 0.434 nan 4.420 nan 0.000 0.276 128 P C 0.667 177.883 177.300 -0.140 0.000 1.243 128 P CA 0.843 63.950 63.100 0.012 0.000 0.768 128 P CB 1.097 32.870 31.700 0.121 0.000 0.856 129 A N 4.458 127.261 122.820 -0.029 0.000 2.019 129 A HA -0.074 4.247 4.320 0.003 0.000 0.219 129 A C 2.275 179.713 177.584 -0.244 0.000 1.164 129 A CA 1.857 53.815 52.037 -0.133 0.000 0.644 129 A CB -1.532 17.573 19.000 0.176 0.000 0.805 129 A HN 0.605 nan 8.150 nan 0.000 0.449 130 G N -0.792 107.890 108.800 -0.197 0.000 2.509 130 G HA2 0.100 4.061 3.960 0.003 0.000 0.218 130 G HA3 0.100 4.061 3.960 0.003 0.000 0.218 130 G C 1.559 176.146 174.900 -0.521 0.000 1.124 130 G CA 1.113 46.104 45.100 -0.181 0.000 0.776 130 G HN 0.720 nan 8.290 nan 0.000 0.547 131 A N 0.577 122.742 122.820 -1.092 0.000 1.883 131 A HA -0.045 4.277 4.320 0.003 0.000 0.217 131 A C 2.149 179.090 177.584 -1.072 0.000 1.186 131 A CA 1.590 52.690 52.037 -1.562 0.000 0.624 131 A CB -0.588 17.454 19.000 -1.598 0.000 0.822 131 A HN 0.472 nan 8.150 nan 0.000 0.444 132 Y N -0.554 119.394 120.300 -0.587 0.000 2.286 132 Y HA 0.144 4.696 4.550 0.002 0.000 0.293 132 Y C 2.881 178.649 175.900 -0.221 0.000 1.124 132 Y CA 0.530 58.366 58.100 -0.439 0.000 1.178 132 Y CB -0.575 37.541 38.460 -0.574 0.000 1.010 132 Y HN 0.289 nan 8.280 nan 0.000 0.536 133 A N 0.581 123.331 122.820 -0.117 0.000 1.902 133 A HA -0.145 4.177 4.320 0.003 0.000 0.217 133 A C 2.199 179.806 177.584 0.038 0.000 1.181 133 A CA 1.337 53.357 52.037 -0.028 0.000 0.623 133 A CB -0.907 18.084 19.000 -0.015 0.000 0.818 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 L N -0.625 120.612 121.223 0.024 0.000 2.201 134 L HA -0.114 4.228 4.340 0.003 0.000 0.212 134 L C 2.224 179.175 176.870 0.134 0.000 1.105 134 L CA 1.801 56.729 54.840 0.147 0.000 0.775 134 L CB -0.656 41.553 42.059 0.250 0.000 0.913 134 L HN 0.419 nan 8.230 nan 0.000 0.440 135 E N 0.255 120.501 120.200 0.077 0.000 2.072 135 E HA -0.162 4.190 4.350 0.003 0.000 0.191 135 E C 2.116 178.783 176.600 0.111 0.000 0.985 135 E CA 1.333 57.800 56.400 0.111 0.000 0.801 135 E CB 0.078 29.878 29.700 0.166 0.000 0.750 135 E HN 0.569 nan 8.360 nan 0.000 0.452 136 A N 1.127 124.005 122.820 0.096 0.000 1.930 136 A HA -0.061 4.260 4.320 0.003 0.000 0.217 136 A C 2.376 180.082 177.584 0.203 0.000 1.175 136 A CA 1.860 53.970 52.037 0.123 0.000 0.627 136 A CB -0.466 18.576 19.000 0.069 0.000 0.815 136 A HN 0.274 nan 8.150 nan 0.000 0.443 137 A N -0.003 122.922 122.820 0.177 0.000 1.902 137 A HA -0.154 4.167 4.320 0.003 0.000 0.217 137 A C 2.211 179.885 177.584 0.149 0.000 1.181 137 A CA 1.451 53.599 52.037 0.185 0.000 0.623 137 A CB -0.452 18.679 19.000 0.218 0.000 0.818 137 A HN 0.546 nan 8.150 nan 0.000 0.443 138 R N -0.761 119.820 120.500 0.135 0.000 2.152 138 R HA -0.076 4.266 4.340 0.003 0.000 0.232 138 R C 1.771 178.127 176.300 0.095 0.000 1.117 138 R CA 1.191 57.348 56.100 0.095 0.000 0.981 138 R CB -0.127 30.226 30.300 0.088 0.000 0.870 138 R HN 0.492 nan 8.270 nan 0.000 0.451 139 Q N -0.741 119.147 119.800 0.146 0.000 2.425 139 Q HA 0.079 4.420 4.340 0.003 0.000 0.204 139 Q C 0.975 177.070 176.000 0.158 0.000 0.933 139 Q CA 0.877 56.797 55.803 0.195 0.000 0.939 139 Q CB 1.224 30.134 28.738 0.287 0.000 1.044 139 Q HN 0.583 nan 8.270 nan 0.000 0.513 140 G N 0.074 108.930 108.800 0.093 0.000 2.141 140 G HA2 -0.247 3.714 3.960 0.003 0.000 0.231 140 G HA3 -0.247 3.714 3.960 0.003 0.000 0.231 140 G C -0.346 174.417 174.900 -0.229 0.000 0.984 140 G CA -0.063 44.984 45.100 -0.089 0.000 0.660 140 G HN 0.247 nan 8.290 nan 0.000 0.525 141 Y N -0.819 119.480 120.300 -0.002 0.000 2.650 141 Y HA 0.758 5.310 4.550 0.002 0.000 0.331 141 Y C 0.899 176.810 175.900 0.019 0.000 1.082 141 Y CA -1.422 56.670 58.100 -0.013 0.000 1.171 141 Y CB 1.144 39.601 38.460 -0.005 0.000 1.326 141 Y HN 0.049 nan 8.280 nan 0.000 0.513 142 I N 1.661 122.349 120.570 0.197 0.000 2.307 142 I HA 0.434 4.606 4.170 0.003 0.000 0.289 142 I C 0.281 176.461 176.117 0.105 0.000 1.021 142 I CA -0.282 61.101 61.300 0.138 0.000 1.224 142 I CB 0.706 38.758 38.000 0.087 0.000 1.376 142 I HN 0.701 nan 8.210 nan 0.000 0.470 143 G N 7.119 115.973 108.800 0.090 0.000 2.388 143 G HA2 0.764 4.726 3.960 0.003 0.000 0.330 143 G HA3 0.764 4.726 3.960 0.003 0.000 0.330 143 G C -0.901 173.980 174.900 -0.033 0.000 1.142 143 G CA -0.483 44.624 45.100 0.013 0.000 0.908 143 G HN 0.431 nan 8.290 nan 0.000 0.473 144 L N 0.733 121.874 121.223 -0.137 0.000 2.354 144 L HA 0.828 5.169 4.340 0.003 0.000 0.269 144 L C 0.067 176.720 176.870 -0.360 0.000 1.005 144 L CA -1.044 53.629 54.840 -0.279 0.000 0.819 144 L CB 2.514 44.330 42.059 -0.405 0.000 1.311 144 L HN 0.642 nan 8.230 nan 0.000 0.423 145 A N 2.562 125.127 122.820 -0.425 0.000 2.429 145 A HA 0.807 5.128 4.320 0.003 0.000 0.289 145 A C -1.370 176.144 177.584 -0.116 0.000 1.043 145 A CA -0.269 51.620 52.037 -0.246 0.000 0.722 145 A CB 0.727 19.665 19.000 -0.103 0.000 1.243 145 A HN 0.561 nan 8.150 nan 0.000 0.415 146 F N 1.105 121.176 119.950 0.203 0.000 2.546 146 F HA 0.722 5.250 4.527 0.002 0.000 0.320 146 F C 0.449 176.365 175.800 0.194 0.000 1.076 146 F CA -0.673 57.439 58.000 0.186 0.000 0.928 146 F CB 2.564 41.655 39.000 0.152 0.000 1.189 146 F HN 1.010 nan 8.300 nan 0.000 0.465 147 C N 1.673 121.154 119.300 0.302 0.000 3.275 147 C HA 0.582 5.043 4.460 0.003 0.000 0.345 147 C C -1.763 173.217 174.990 -0.016 0.000 1.257 147 C CA -0.923 58.121 59.018 0.045 0.000 1.203 147 C CB 1.116 28.673 27.740 -0.306 0.000 1.492 147 C HN 0.941 nan 8.230 nan 0.000 0.484 148 N N 1.478 120.135 118.700 -0.072 0.000 2.906 148 N HA 0.899 5.640 4.740 0.003 0.000 0.327 148 N C -0.511 174.953 175.510 -0.077 0.000 1.344 148 N CA 0.275 53.291 53.050 -0.056 0.000 0.823 148 N CB 1.504 39.954 38.487 -0.062 0.000 1.351 148 N HN 1.822 nan 8.380 nan 0.000 0.604 149 S N -2.669 113.008 115.700 -0.039 0.000 2.703 149 S HA 0.310 4.782 4.470 0.003 0.000 0.273 149 S C -1.806 172.762 174.600 -0.053 0.000 1.178 149 S CA -0.997 57.196 58.200 -0.012 0.000 0.838 149 S CB 0.215 63.469 63.200 0.089 0.000 1.178 149 S HN 0.733 nan 8.310 nan 0.000 0.494 150 D N 1.227 121.579 120.400 -0.080 0.000 2.414 150 D HA 0.215 4.856 4.640 0.003 0.000 0.242 150 D C -0.174 175.913 176.300 -0.355 0.000 1.129 150 D CA -0.048 53.815 54.000 -0.230 0.000 0.885 150 D CB 0.212 40.842 40.800 -0.283 0.000 1.198 150 D HN 0.471 nan 8.370 nan 0.000 0.437 151 S N 1.562 117.063 115.700 -0.332 0.000 2.642 151 S HA -0.004 4.467 4.470 0.003 0.000 0.308 151 S C 0.195 174.512 174.600 -0.472 0.000 1.255 151 S CA 0.022 58.060 58.200 -0.270 0.000 1.057 151 S CB -0.028 63.060 63.200 -0.185 0.000 0.785 151 S HN 0.550 nan 8.310 nan 0.000 0.500 152 F N 0.191 120.143 119.950 0.003 0.000 2.743 152 F HA 0.145 4.673 4.527 0.002 0.000 0.356 152 F C 0.453 176.315 175.800 0.103 0.000 0.845 152 F CA -0.366 57.636 58.000 0.003 0.000 1.058 152 F CB 0.546 39.524 39.000 -0.037 0.000 0.952 152 F HN 0.519 nan 8.300 nan 0.000 0.620 153 V N 1.431 121.541 119.914 0.326 0.000 2.483 153 V HA 0.628 4.750 4.120 0.003 0.000 0.295 153 V C -0.118 176.136 176.094 0.267 0.000 1.035 153 V CA -0.836 61.631 62.300 0.280 0.000 0.896 153 V CB 1.320 33.305 31.823 0.269 0.000 0.986 153 V HN 0.296 nan 8.190 nan 0.000 0.447 154 R N 4.640 125.267 120.500 0.212 0.000 2.583 154 R HA 0.699 5.040 4.340 0.003 0.000 0.268 154 R C -0.368 176.034 176.300 0.171 0.000 1.101 154 R CA -0.836 55.368 56.100 0.174 0.000 1.180 154 R CB 0.474 30.837 30.300 0.106 0.000 1.128 154 R HN 0.719 nan 8.270 nan 0.000 0.568 155 L N 0.252 121.520 121.223 0.076 0.000 2.454 155 L HA 0.210 4.552 4.340 0.003 0.000 0.256 155 L C 0.951 177.887 176.870 0.109 0.000 1.136 155 L CA -0.796 54.084 54.840 0.067 0.000 0.804 155 L CB 0.466 42.445 42.059 -0.132 0.000 1.181 155 L HN 0.593 nan 8.230 nan 0.000 0.469 156 H N 1.956 121.071 119.070 0.074 0.000 3.004 156 H HA -0.086 4.472 4.556 0.003 0.000 0.316 156 H C -0.408 174.949 175.328 0.049 0.000 1.014 156 H CA 0.495 56.595 56.048 0.087 0.000 1.454 156 H CB 0.575 30.452 29.762 0.192 0.000 1.472 156 H HN 0.594 nan 8.280 nan 0.000 0.571 157 D N 2.164 122.370 120.400 -0.323 0.000 3.041 157 D HA -0.132 4.510 4.640 0.003 0.000 0.220 157 D C 0.526 176.768 176.300 -0.096 0.000 1.157 157 D CA 1.248 55.118 54.000 -0.216 0.000 0.876 157 D CB -1.314 39.390 40.800 -0.159 0.000 1.107 157 D HN 0.786 nan 8.370 nan 0.000 0.422 158 G N -0.868 107.894 108.800 -0.064 0.000 2.477 158 G HA2 0.620 4.582 3.960 0.003 0.000 0.304 158 G HA3 0.620 4.582 3.960 0.003 0.000 0.304 158 G C 0.320 175.208 174.900 -0.021 0.000 1.175 158 G CA 0.070 45.145 45.100 -0.043 0.000 0.907 158 G HN 0.366 nan 8.290 nan 0.000 0.509 159 A N 0.659 123.473 122.820 -0.010 0.000 2.705 159 A HA 0.650 4.972 4.320 0.003 0.000 0.294 159 A C -0.075 177.522 177.584 0.022 0.000 1.039 159 A CA -0.183 51.856 52.037 0.003 0.000 1.005 159 A CB -0.256 18.739 19.000 -0.009 0.000 1.192 159 A HN 0.752 nan 8.150 nan 0.000 0.513 160 M N 0.136 119.764 119.600 0.047 0.000 2.523 160 M HA 0.341 4.822 4.480 0.003 0.000 0.287 160 M C -1.621 174.747 176.300 0.114 0.000 1.160 160 M CA -0.480 54.861 55.300 0.067 0.000 0.902 160 M CB 1.295 33.933 32.600 0.063 0.000 1.752 160 M HN 0.378 nan 8.290 nan 0.000 0.504 161 R N 2.293 122.851 120.500 0.096 0.000 2.484 161 R HA 0.229 4.571 4.340 0.003 0.000 0.293 161 R C -0.433 175.953 176.300 0.144 0.000 1.023 161 R CA 0.434 56.599 56.100 0.110 0.000 1.037 161 R CB 0.382 30.693 30.300 0.017 0.000 0.951 161 R HN 0.624 nan 8.270 nan 0.000 0.418 162 F N 0.913 120.870 119.950 0.012 0.000 2.362 162 F HA 0.214 4.743 4.527 0.003 0.000 0.264 162 F C 0.542 176.320 175.800 -0.037 0.000 0.905 162 F CA 0.075 58.057 58.000 -0.031 0.000 1.142 162 F CB 0.316 39.222 39.000 -0.156 0.000 1.250 162 F HN 0.459 nan 8.300 nan 0.000 0.771 163 H N -0.419 118.812 119.070 0.270 0.000 2.508 163 H HA 0.480 5.038 4.556 0.003 0.000 0.358 163 H C 0.518 175.892 175.328 0.078 0.000 1.212 163 H CA -0.264 55.854 56.048 0.116 0.000 1.356 163 H CB 0.789 30.683 29.762 0.221 0.000 1.525 163 H HN 0.376 nan 8.280 nan 0.000 0.578 164 G N -0.911 107.995 108.800 0.176 0.000 2.494 164 G HA2 0.077 4.038 3.960 0.003 0.000 0.270 164 G HA3 0.077 4.038 3.960 0.003 0.000 0.270 164 G C 0.628 175.660 174.900 0.220 0.000 1.423 164 G CA -0.062 45.139 45.100 0.169 0.000 1.055 164 G HN 0.720 nan 8.290 nan 0.000 0.536 165 T N -1.297 113.386 114.554 0.215 0.000 3.194 165 T HA 0.029 4.380 4.350 0.003 0.000 0.251 165 T C 0.603 175.370 174.700 0.113 0.000 1.132 165 T CA -0.155 62.047 62.100 0.169 0.000 1.028 165 T CB -0.428 68.534 68.868 0.155 0.000 0.976 165 T HN 0.381 nan 8.240 nan 0.000 0.535 166 N N 3.465 122.220 118.700 0.092 0.000 2.969 166 N HA -0.093 4.648 4.740 0.003 0.000 0.309 166 N C -2.419 173.135 175.510 0.073 0.000 1.102 166 N CA 0.452 53.535 53.050 0.054 0.000 0.802 166 N CB -0.213 38.278 38.487 0.007 0.000 0.990 166 N HN 0.445 nan 8.380 nan 0.000 0.611 167 P HA 0.238 nan 4.420 nan 0.000 0.274 167 P C -0.010 177.431 177.300 0.234 0.000 1.246 167 P CA -0.167 63.017 63.100 0.140 0.000 0.795 167 P CB 1.167 32.949 31.700 0.135 0.000 1.006 168 I N 0.624 121.327 120.570 0.221 0.000 2.499 168 I HA 0.519 4.690 4.170 0.003 0.000 0.288 168 I C -0.377 175.856 176.117 0.193 0.000 1.048 168 I CA -0.837 60.656 61.300 0.322 0.000 1.062 168 I CB 1.993 40.169 38.000 0.295 0.000 1.238 168 I HN 0.342 nan 8.210 nan 0.000 0.426 169 A N 6.488 129.391 122.820 0.138 0.000 2.359 169 A HA 0.843 5.164 4.320 0.003 0.000 0.303 169 A C -1.190 176.426 177.584 0.053 0.000 1.066 169 A CA -0.486 51.590 52.037 0.065 0.000 0.730 169 A CB 1.572 20.580 19.000 0.013 0.000 1.211 169 A HN 0.395 nan 8.150 nan 0.000 0.439 170 V N 1.653 121.653 119.914 0.143 0.000 2.525 170 V HA 0.747 4.869 4.120 0.003 0.000 0.299 170 V C 0.476 176.775 176.094 0.342 0.000 1.034 170 V CA -0.203 62.233 62.300 0.227 0.000 0.863 170 V CB 1.893 33.925 31.823 0.349 0.000 0.999 170 V HN 1.221 nan 8.190 nan 0.000 0.423 171 G N 3.218 112.178 108.800 0.266 0.000 2.487 171 G HA2 0.656 4.618 3.960 0.003 0.000 0.314 171 G HA3 0.656 4.618 3.960 0.003 0.000 0.314 171 G C -1.148 173.945 174.900 0.323 0.000 1.267 171 G CA -0.502 44.791 45.100 0.321 0.000 0.937 171 G HN 0.566 nan 8.290 nan 0.000 0.481 172 V N 3.820 123.987 119.914 0.422 0.000 2.540 172 V HA 0.403 4.524 4.120 0.003 0.000 0.302 172 V C -2.220 174.066 176.094 0.319 0.000 1.035 172 V CA -2.000 60.489 62.300 0.315 0.000 0.873 172 V CB 2.445 34.376 31.823 0.180 0.000 0.992 172 V HN 0.555 nan 8.190 nan 0.000 0.428 173 P HA 0.222 nan 4.420 nan 0.000 0.266 173 P C -0.013 177.428 177.300 0.235 0.000 1.195 173 P CA 0.419 63.657 63.100 0.230 0.000 0.768 173 P CB 0.841 32.658 31.700 0.195 0.000 0.838 174 A N 3.008 125.919 122.820 0.153 0.000 3.763 174 A HA 0.711 5.033 4.320 0.003 0.000 0.173 174 A C 1.068 178.703 177.584 0.084 0.000 1.783 174 A CA 1.083 53.184 52.037 0.108 0.000 1.617 174 A CB -0.787 18.245 19.000 0.054 0.000 1.579 174 A HN 0.467 nan 8.150 nan 0.000 0.614 175 A N -2.895 119.948 122.820 0.040 0.000 1.748 175 A HA 0.429 4.751 4.320 0.003 0.000 0.171 175 A C 0.071 177.659 177.584 0.006 0.000 1.736 175 A CA 0.736 52.792 52.037 0.032 0.000 1.179 175 A CB 0.151 19.165 19.000 0.023 0.000 0.961 175 A HN 0.398 nan 8.150 nan 0.000 0.653 176 D N 1.041 121.435 120.400 -0.010 0.000 2.720 176 D HA 0.227 4.869 4.640 0.003 0.000 0.285 176 D C -1.004 175.266 176.300 -0.049 0.000 1.359 176 D CA 0.173 54.158 54.000 -0.025 0.000 0.818 176 D CB 0.764 41.553 40.800 -0.018 0.000 1.108 176 D HN 0.656 nan 8.370 nan 0.000 0.474 177 D N -1.342 119.017 120.400 -0.068 0.000 2.825 177 D HA 0.122 4.764 4.640 0.003 0.000 0.327 177 D C -0.256 175.921 176.300 -0.205 0.000 1.277 177 D CA -0.586 53.339 54.000 -0.125 0.000 0.950 177 D CB 0.696 41.438 40.800 -0.097 0.000 1.438 177 D HN -0.332 nan 8.370 nan 0.000 0.526 178 M N 0.132 119.496 119.600 -0.393 0.000 2.245 178 M HA 0.319 4.801 4.480 0.003 0.000 0.344 178 M C -2.211 173.890 176.300 -0.333 0.000 1.170 178 M CA -1.849 53.024 55.300 -0.713 0.000 1.135 178 M CB -0.857 30.655 32.600 -1.812 0.000 1.574 178 M HN 0.146 nan 8.290 nan 0.000 0.452 179 P HA -0.050 nan 4.420 nan 0.000 0.268 179 P C -0.840 176.732 177.300 0.454 0.000 1.208 179 P CA -0.096 63.128 63.100 0.207 0.000 0.777 179 P CB 0.350 32.197 31.700 0.244 0.000 0.875 180 W N 4.785 126.224 121.300 0.232 0.000 2.446 180 W HA 0.382 5.043 4.660 0.001 0.000 0.316 180 W C -1.235 175.421 176.519 0.229 0.000 1.376 180 W CA 0.057 57.540 57.345 0.231 0.000 1.300 180 W CB 0.089 29.649 29.460 0.166 0.000 1.351 180 W HN 0.163 nan 8.180 nan 0.000 0.530 181 L N 8.816 130.003 121.223 -0.061 0.000 2.409 181 L HA 0.543 4.885 4.340 0.003 0.000 0.272 181 L C -1.848 174.741 176.870 -0.468 0.000 0.980 181 L CA -1.053 53.718 54.840 -0.116 0.000 0.826 181 L CB 1.561 43.627 42.059 0.013 0.000 1.268 181 L HN 0.410 nan 8.230 nan 0.000 0.407 182 L N 4.849 125.872 121.223 -0.334 0.000 2.325 182 L HA 0.696 5.038 4.340 0.003 0.000 0.281 182 L C -1.484 175.343 176.870 -0.072 0.000 1.004 182 L CA 0.212 54.895 54.840 -0.262 0.000 0.823 182 L CB 1.432 43.410 42.059 -0.135 0.000 1.236 182 L HN 0.671 nan 8.230 nan 0.000 0.415 183 D N 6.309 126.658 120.400 -0.085 0.000 2.386 183 D HA 0.510 5.152 4.640 0.003 0.000 0.247 183 D C -1.291 174.992 176.300 -0.028 0.000 1.336 183 D CA -0.117 53.862 54.000 -0.035 0.000 0.976 183 D CB 0.924 41.695 40.800 -0.048 0.000 1.257 183 D HN 0.636 nan 8.370 nan 0.000 0.570 184 M N 1.240 120.849 119.600 0.015 0.000 2.371 184 M HA 0.799 5.281 4.480 0.003 0.000 0.287 184 M C -1.127 175.201 176.300 0.047 0.000 1.149 184 M CA -1.056 54.255 55.300 0.019 0.000 0.929 184 M CB 1.925 34.535 32.600 0.016 0.000 1.683 184 M HN 0.135 nan 8.290 nan 0.000 0.470 185 A N 1.601 124.446 122.820 0.041 0.000 2.386 185 A HA 0.500 4.821 4.320 0.003 0.000 0.248 185 A C 1.163 178.782 177.584 0.057 0.000 1.082 185 A CA 0.164 52.236 52.037 0.058 0.000 0.789 185 A CB 0.183 19.220 19.000 0.062 0.000 1.025 185 A HN 1.035 nan 8.150 nan 0.000 0.490 186 T N -0.326 114.265 114.554 0.060 0.000 2.995 186 T HA -0.002 4.349 4.350 0.003 0.000 0.269 186 T C 0.972 175.707 174.700 0.058 0.000 1.091 186 T CA 0.869 62.998 62.100 0.047 0.000 1.128 186 T CB -0.785 68.094 68.868 0.018 0.000 0.891 186 T HN 0.935 nan 8.240 nan 0.000 0.492 187 S N 0.883 116.629 115.700 0.076 0.000 2.603 187 S HA 0.698 5.169 4.470 0.003 0.000 0.268 187 S C 1.758 176.388 174.600 0.049 0.000 1.317 187 S CA -0.453 57.795 58.200 0.080 0.000 1.012 187 S CB 1.220 64.484 63.200 0.106 0.000 0.926 187 S HN 0.364 nan 8.310 nan 0.000 0.539 188 A N 1.764 124.606 122.820 0.037 0.000 1.903 188 A HA 0.101 4.422 4.320 0.003 0.000 0.219 188 A C 1.005 178.590 177.584 0.002 0.000 1.191 188 A CA 1.824 53.870 52.037 0.014 0.000 0.638 188 A CB -0.623 18.379 19.000 0.002 0.000 0.823 188 A HN 0.948 nan 8.150 nan 0.000 0.451 189 V N -0.070 119.841 119.914 -0.006 0.000 3.007 189 V HA 0.471 4.592 4.120 0.003 0.000 0.311 189 V C -2.554 173.537 176.094 -0.005 0.000 1.120 189 V CA -2.144 60.143 62.300 -0.022 0.000 0.980 189 V CB 2.462 34.240 31.823 -0.075 0.000 1.033 189 V HN 0.298 nan 8.190 nan 0.000 0.429 190 P HA 0.091 nan 4.420 nan 0.000 0.274 190 P C -0.064 177.226 177.300 -0.016 0.000 1.246 190 P CA 0.090 63.213 63.100 0.039 0.000 0.795 190 P CB 0.876 32.629 31.700 0.088 0.000 1.006 191 Y N 2.611 122.819 120.300 -0.154 0.000 2.181 191 Y HA -0.303 4.249 4.550 0.002 0.000 0.288 191 Y C 2.307 178.099 175.900 -0.180 0.000 1.146 191 Y CA 2.604 60.540 58.100 -0.274 0.000 1.164 191 Y CB -0.774 37.282 38.460 -0.674 0.000 0.982 191 Y HN 0.463 nan 8.280 nan 0.000 0.515 192 N N -0.413 118.243 118.700 -0.073 0.000 2.334 192 N HA -0.213 4.528 4.740 0.003 0.000 0.187 192 N C 1.589 177.037 175.510 -0.104 0.000 1.016 192 N CA 1.249 54.255 53.050 -0.074 0.000 0.879 192 N CB -0.352 38.128 38.487 -0.012 0.000 0.965 192 N HN 0.132 nan 8.380 nan 0.000 0.438 193 R N 0.411 120.839 120.500 -0.120 0.000 2.120 193 R HA -0.053 4.289 4.340 0.003 0.000 0.234 193 R C 2.248 178.469 176.300 -0.132 0.000 1.123 193 R CA 1.291 57.344 56.100 -0.078 0.000 0.975 193 R CB -0.810 29.406 30.300 -0.141 0.000 0.866 193 R HN 0.512 nan 8.270 nan 0.000 0.446 194 V N -0.966 118.755 119.914 -0.323 0.000 2.453 194 V HA -0.109 4.012 4.120 0.003 0.000 0.247 194 V C 2.129 178.124 176.094 -0.165 0.000 1.048 194 V CA 1.274 63.387 62.300 -0.312 0.000 1.049 194 V CB -0.509 31.003 31.823 -0.519 0.000 0.672 194 V HN 0.123 nan 8.190 nan 0.000 0.457 195 L N -0.568 120.537 121.223 -0.196 0.000 2.046 195 L HA -0.078 4.264 4.340 0.003 0.000 0.208 195 L C 2.613 179.482 176.870 -0.002 0.000 1.077 195 L CA 1.849 56.645 54.840 -0.073 0.000 0.747 195 L CB -0.668 41.362 42.059 -0.048 0.000 0.896 195 L HN 0.437 nan 8.230 nan 0.000 0.432 196 L N -1.093 120.151 121.223 0.035 0.000 2.027 196 L HA -0.221 4.120 4.340 0.003 0.000 0.206 196 L C 2.442 179.351 176.870 0.064 0.000 1.074 196 L CA 1.866 56.739 54.840 0.056 0.000 0.745 196 L CB -0.645 41.470 42.059 0.094 0.000 0.898 196 L HN 0.063 nan 8.230 nan 0.000 0.433 197 Y N -0.075 120.183 120.300 -0.071 0.000 2.293 197 Y HA -0.161 4.390 4.550 0.002 0.000 0.291 197 Y C 2.886 178.756 175.900 -0.050 0.000 1.137 197 Y CA 1.693 59.759 58.100 -0.058 0.000 1.202 197 Y CB -0.526 37.896 38.460 -0.063 0.000 0.990 197 Y HN 0.230 nan 8.280 nan 0.000 0.537 198 R N -0.578 119.980 120.500 0.097 0.000 2.092 198 R HA -0.151 4.191 4.340 0.003 0.000 0.231 198 R C 2.572 178.881 176.300 0.016 0.000 1.119 198 R CA 1.375 57.499 56.100 0.040 0.000 0.970 198 R CB -0.348 29.963 30.300 0.018 0.000 0.864 198 R HN 0.242 nan 8.270 nan 0.000 0.440 199 S N 0.305 116.008 115.700 0.005 0.000 2.368 199 S HA -0.028 4.444 4.470 0.003 0.000 0.224 199 S C 1.827 176.408 174.600 -0.033 0.000 1.029 199 S CA 0.895 59.087 58.200 -0.014 0.000 0.988 199 S CB -0.061 63.128 63.200 -0.019 0.000 0.838 199 S HN 0.392 nan 8.310 nan 0.000 0.462 200 L N 0.524 121.712 121.223 -0.058 0.000 2.492 200 L HA 0.246 4.587 4.340 0.003 0.000 0.223 200 L C 1.748 178.580 176.870 -0.064 0.000 1.132 200 L CA 0.491 55.279 54.840 -0.086 0.000 0.850 200 L CB -0.651 41.309 42.059 -0.165 0.000 0.966 200 L HN 0.581 nan 8.230 nan 0.000 0.454 201 G N 0.006 108.786 108.800 -0.032 0.000 2.147 201 G HA2 -0.214 3.747 3.960 0.003 0.000 0.244 201 G HA3 -0.214 3.747 3.960 0.003 0.000 0.244 201 G C 0.113 175.009 174.900 -0.006 0.000 1.005 201 G CA -0.081 45.012 45.100 -0.012 0.000 0.713 201 G HN 0.315 nan 8.290 nan 0.000 0.515 202 Q N -0.142 119.652 119.800 -0.010 0.000 2.215 202 Q HA 0.494 4.835 4.340 0.003 0.000 0.256 202 Q C 0.627 176.716 176.000 0.149 0.000 0.972 202 Q CA -0.522 55.292 55.803 0.017 0.000 0.889 202 Q CB 1.086 29.766 28.738 -0.097 0.000 1.281 202 Q HN 0.813 nan 8.270 nan 0.000 0.456 203 Q N 0.494 120.379 119.800 0.142 0.000 2.293 203 Q HA 0.497 4.839 4.340 0.003 0.000 0.251 203 Q C -0.521 175.607 176.000 0.213 0.000 0.930 203 Q CA -0.395 55.493 55.803 0.142 0.000 0.893 203 Q CB 0.726 29.504 28.738 0.067 0.000 1.215 203 Q HN 0.436 nan 8.270 nan 0.000 0.425 204 L N 2.602 123.851 121.223 0.043 0.000 2.476 204 L HA 0.328 4.669 4.340 0.003 0.000 0.255 204 L C -1.951 174.860 176.870 -0.098 0.000 1.218 204 L CA -2.053 52.662 54.840 -0.207 0.000 0.819 204 L CB 0.154 42.033 42.059 -0.300 0.000 1.119 204 L HN 0.577 nan 8.230 nan 0.000 0.485 205 P HA 0.068 nan 4.420 nan 0.000 0.274 205 P C -1.149 176.117 177.300 -0.057 0.000 1.237 205 P CA -0.497 62.568 63.100 -0.058 0.000 0.793 205 P CB 0.518 32.179 31.700 -0.064 0.000 0.977 206 Q N 1.241 121.024 119.800 -0.028 0.000 2.364 206 Q HA 0.356 4.698 4.340 0.003 0.000 0.267 206 Q C 1.159 177.143 176.000 -0.028 0.000 0.999 206 Q CA 1.596 57.384 55.803 -0.024 0.000 0.886 206 Q CB -0.618 28.112 28.738 -0.012 0.000 1.243 206 Q HN 0.734 nan 8.270 nan 0.000 0.415 207 G N 2.033 110.817 108.800 -0.027 0.000 2.148 207 G HA2 -0.273 3.689 3.960 0.003 0.000 0.254 207 G HA3 -0.273 3.689 3.960 0.003 0.000 0.254 207 G C 0.456 175.343 174.900 -0.022 0.000 0.981 207 G CA 0.692 45.779 45.100 -0.022 0.000 0.670 207 G HN 1.154 nan 8.290 nan 0.000 0.528 208 V N -3.837 116.051 119.914 -0.042 0.000 3.307 208 V HA 0.778 4.900 4.120 0.003 0.000 0.253 208 V C 1.065 177.139 176.094 -0.034 0.000 1.149 208 V CA 1.455 63.725 62.300 -0.050 0.000 1.112 208 V CB 0.215 31.975 31.823 -0.105 0.000 0.777 208 V HN 1.931 nan 8.190 nan 0.000 0.464 209 A N -0.490 122.311 122.820 -0.032 0.000 2.593 209 A HA 0.888 5.209 4.320 0.003 0.000 0.290 209 A C -0.576 177.010 177.584 0.005 0.000 1.126 209 A CA -0.196 51.837 52.037 -0.006 0.000 0.695 209 A CB 1.782 20.763 19.000 -0.031 0.000 1.290 209 A HN 0.337 nan 8.150 nan 0.000 0.414 210 S N -0.018 115.699 115.700 0.027 0.000 2.595 210 S HA 0.615 5.087 4.470 0.003 0.000 0.281 210 S C -0.909 173.711 174.600 0.034 0.000 1.117 210 S CA -0.563 57.650 58.200 0.022 0.000 0.873 210 S CB 1.590 64.803 63.200 0.023 0.000 1.108 210 S HN 0.911 nan 8.310 nan 0.000 0.477 211 D N 0.455 120.869 120.400 0.023 0.000 2.425 211 D HA 0.376 5.018 4.640 0.003 0.000 0.274 211 D C 1.501 177.820 176.300 0.032 0.000 1.242 211 D CA -0.287 53.730 54.000 0.028 0.000 1.060 211 D CB -0.541 40.269 40.800 0.017 0.000 1.112 211 D HN 0.549 nan 8.370 nan 0.000 0.561 212 G N -1.542 107.276 108.800 0.029 0.000 2.534 212 G HA2 -0.147 3.815 3.960 0.003 0.000 0.217 212 G HA3 -0.147 3.815 3.960 0.003 0.000 0.217 212 G C 0.697 175.606 174.900 0.016 0.000 1.128 212 G CA 0.299 45.415 45.100 0.027 0.000 0.784 212 G HN 0.452 nan 8.290 nan 0.000 0.542 213 D N 0.119 120.524 120.400 0.010 0.000 2.339 213 D HA 0.151 4.792 4.640 0.003 0.000 0.217 213 D C 2.004 178.301 176.300 -0.005 0.000 1.050 213 D CA 0.816 54.816 54.000 0.000 0.000 0.856 213 D CB 0.331 41.130 40.800 -0.003 0.000 0.922 213 D HN 0.369 nan 8.370 nan 0.000 0.518 214 G N 1.162 109.963 108.800 0.001 0.000 2.176 214 G HA2 -0.270 3.692 3.960 0.003 0.000 0.253 214 G HA3 -0.270 3.692 3.960 0.003 0.000 0.253 214 G C 0.412 175.300 174.900 -0.019 0.000 0.979 214 G CA 0.353 45.448 45.100 -0.008 0.000 0.641 214 G HN 0.402 nan 8.290 nan 0.000 0.530 215 V N 1.529 121.434 119.914 -0.015 0.000 2.432 215 V HA 0.573 4.694 4.120 0.003 0.000 0.275 215 V C 0.253 176.339 176.094 -0.013 0.000 1.043 215 V CA -0.786 61.502 62.300 -0.021 0.000 0.925 215 V CB 0.893 32.705 31.823 -0.019 0.000 0.985 215 V HN 0.223 nan 8.190 nan 0.000 0.466 216 D N 3.897 124.285 120.400 -0.019 0.000 2.474 216 D HA 0.248 4.889 4.640 0.003 0.000 0.232 216 D C 0.123 176.416 176.300 -0.011 0.000 1.177 216 D CA 0.899 54.890 54.000 -0.015 0.000 0.876 216 D CB 0.817 41.604 40.800 -0.021 0.000 1.208 216 D HN 0.821 nan 8.370 nan 0.000 0.464 217 T N 0.032 114.578 114.554 -0.012 0.000 2.932 217 T HA 0.338 4.689 4.350 0.003 0.000 0.318 217 T C 0.211 174.899 174.700 -0.019 0.000 1.265 217 T CA -0.666 61.428 62.100 -0.010 0.000 1.036 217 T CB 0.890 69.756 68.868 -0.003 0.000 1.209 217 T HN 0.293 nan 8.240 nan 0.000 0.484 218 R N 1.300 121.792 120.500 -0.014 0.000 2.334 218 R HA 0.179 4.521 4.340 0.003 0.000 0.216 218 R C -0.389 175.908 176.300 -0.006 0.000 0.905 218 R CA -0.249 55.840 56.100 -0.018 0.000 1.064 218 R CB 0.263 30.560 30.300 -0.006 0.000 1.046 218 R HN 0.449 nan 8.270 nan 0.000 0.508 219 D N 1.934 122.334 120.400 -0.001 0.000 2.339 219 D HA 0.071 4.712 4.640 0.003 0.000 0.241 219 D C -1.397 174.905 176.300 0.002 0.000 1.183 219 D CA -2.474 51.532 54.000 0.010 0.000 0.859 219 D CB 1.395 42.201 40.800 0.011 0.000 1.067 219 D HN -0.093 nan 8.370 nan 0.000 0.484 220 P HA -0.120 nan 4.420 nan 0.000 0.225 220 P C 0.305 177.606 177.300 0.001 0.000 1.148 220 P CA 0.916 64.011 63.100 -0.009 0.000 0.779 220 P CB 0.343 32.060 31.700 0.029 0.000 0.780 221 N N -0.089 118.620 118.700 0.015 0.000 2.376 221 N HA 0.049 4.790 4.740 0.003 0.000 0.177 221 N C 1.774 177.300 175.510 0.027 0.000 1.024 221 N CA 0.658 53.721 53.050 0.022 0.000 0.893 221 N CB -0.207 38.293 38.487 0.022 0.000 0.980 221 N HN 0.072 nan 8.380 nan 0.000 0.439 222 A N 0.764 123.596 122.820 0.021 0.000 2.178 222 A HA 0.116 4.438 4.320 0.003 0.000 0.211 222 A C 0.805 178.408 177.584 0.032 0.000 1.157 222 A CA -0.153 51.898 52.037 0.024 0.000 0.780 222 A CB -0.410 18.600 19.000 0.016 0.000 0.828 222 A HN 0.130 nan 8.150 nan 0.000 0.476 223 V N -1.748 118.184 119.914 0.031 0.000 2.673 223 V HA 0.259 4.380 4.120 0.003 0.000 0.303 223 V C 0.157 176.311 176.094 0.099 0.000 1.046 223 V CA 0.367 62.696 62.300 0.047 0.000 1.126 223 V CB 0.710 32.540 31.823 0.013 0.000 0.934 223 V HN 0.430 nan 8.190 nan 0.000 0.487 224 E N 4.941 125.211 120.200 0.117 0.000 2.743 224 E HA 0.346 4.698 4.350 0.003 0.000 0.222 224 E C -0.149 176.560 176.600 0.182 0.000 0.959 224 E CA 0.104 56.590 56.400 0.144 0.000 1.198 224 E CB 0.979 30.733 29.700 0.091 0.000 1.100 224 E HN 0.979 nan 8.360 nan 0.000 0.518 225 M N -1.046 118.677 119.600 0.204 0.000 2.624 225 M HA 0.323 4.804 4.480 0.003 0.000 0.286 225 M C -2.112 174.312 176.300 0.206 0.000 1.095 225 M CA -0.706 54.733 55.300 0.232 0.000 0.865 225 M CB 1.286 33.982 32.600 0.160 0.000 1.762 225 M HN -0.190 nan 8.290 nan 0.000 0.527 226 L N 2.313 123.683 121.223 0.244 0.000 2.379 226 L HA 0.899 5.241 4.340 0.003 0.000 0.269 226 L C 0.425 177.376 176.870 0.136 0.000 1.084 226 L CA -0.669 54.273 54.840 0.171 0.000 0.802 226 L CB 1.662 43.842 42.059 0.201 0.000 1.175 226 L HN 0.920 nan 8.230 nan 0.000 0.448 227 A N 3.354 126.227 122.820 0.088 0.000 2.303 227 A HA 0.705 5.027 4.320 0.003 0.000 0.317 227 A C -2.465 175.173 177.584 0.090 0.000 1.149 227 A CA -1.614 50.471 52.037 0.080 0.000 0.822 227 A CB 0.412 19.437 19.000 0.043 0.000 1.131 227 A HN 0.391 nan 8.150 nan 0.000 0.493 228 P HA 0.145 nan 4.420 nan 0.000 0.272 228 P C -0.172 177.164 177.300 0.061 0.000 1.223 228 P CA -0.210 62.952 63.100 0.103 0.000 0.784 228 P CB 0.632 32.412 31.700 0.133 0.000 0.923 229 V N 2.342 122.282 119.914 0.044 0.000 2.572 229 V HA 0.418 4.540 4.120 0.003 0.000 0.291 229 V C 1.215 177.308 176.094 -0.000 0.000 1.039 229 V CA 1.982 64.296 62.300 0.023 0.000 1.055 229 V CB -0.196 31.640 31.823 0.022 0.000 0.969 229 V HN 0.933 nan 8.190 nan 0.000 0.482 230 G N 3.589 112.388 108.800 -0.001 0.000 2.421 230 G HA2 0.127 4.089 3.960 0.003 0.000 0.188 230 G HA3 0.127 4.089 3.960 0.003 0.000 0.188 230 G C 1.249 176.150 174.900 0.000 0.000 1.001 230 G CA 0.580 45.672 45.100 -0.013 0.000 0.693 230 G HN 2.153 nan 8.290 nan 0.000 0.479 231 G N 0.729 109.525 108.800 -0.008 0.000 2.602 231 G HA2 -0.420 3.542 3.960 0.003 0.000 0.310 231 G HA3 -0.420 3.542 3.960 0.003 0.000 0.310 231 G C 0.946 175.799 174.900 -0.078 0.000 1.183 231 G CA 1.489 46.574 45.100 -0.024 0.000 0.979 231 G HN 1.319 nan 8.290 nan 0.000 0.545 232 E N 0.268 120.326 120.200 -0.236 0.000 2.204 232 E HA 0.009 4.361 4.350 0.003 0.000 0.195 232 E C 1.414 177.598 176.600 -0.693 0.000 0.990 232 E CA 1.147 57.295 56.400 -0.420 0.000 0.821 232 E CB -0.140 29.123 29.700 -0.728 0.000 0.750 232 E HN 0.486 nan 8.360 nan 0.000 0.477 233 F N -0.771 118.953 119.950 -0.377 0.000 2.925 233 F HA 0.349 4.880 4.527 0.006 0.000 0.302 233 F C 1.571 176.720 175.800 -1.084 0.000 1.189 233 F CA -0.231 57.099 58.000 -1.116 0.000 1.346 233 F CB 0.760 39.364 39.000 -0.659 0.000 0.954 233 F HN -0.027 nan 8.300 nan 0.000 0.506 234 G N 0.507 108.990 108.800 -0.528 0.000 2.509 234 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 234 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 234 G C 1.460 176.248 174.900 -0.187 0.000 1.124 234 G CA 0.547 45.550 45.100 -0.161 0.000 0.776 234 G HN 0.514 nan 8.290 nan 0.000 0.547 235 F N 0.798 120.587 119.950 -0.269 0.000 2.333 235 F HA 0.187 4.715 4.527 0.001 0.000 0.300 235 F C 2.142 177.920 175.800 -0.037 0.000 1.083 235 F CA 0.575 58.485 58.000 -0.150 0.000 1.395 235 F CB -0.333 38.488 39.000 -0.297 0.000 1.056 235 F HN 0.049 nan 8.300 nan 0.000 0.529 236 K N 0.799 121.175 120.400 -0.039 0.000 2.116 236 K HA 0.096 4.417 4.320 0.003 0.000 0.203 236 K C 2.501 179.117 176.600 0.027 0.000 1.052 236 K CA 0.857 57.180 56.287 0.061 0.000 0.952 236 K CB -0.656 31.830 32.500 -0.023 0.000 0.729 236 K HN 0.429 nan 8.250 nan 0.000 0.446 237 G N 1.071 109.866 108.800 -0.007 0.000 2.421 237 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 237 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 237 G C 1.552 176.476 174.900 0.039 0.000 1.143 237 G CA 0.808 45.919 45.100 0.018 0.000 0.784 237 G HN 0.314 nan 8.290 nan 0.000 0.541 238 A N 0.833 123.704 122.820 0.084 0.000 2.016 238 A HA 0.480 4.801 4.320 0.003 0.000 0.217 238 A C 2.662 180.276 177.584 0.050 0.000 1.162 238 A CA 1.720 53.831 52.037 0.124 0.000 0.662 238 A CB -0.396 18.737 19.000 0.222 0.000 0.812 238 A HN 0.595 nan 8.150 nan 0.000 0.450 239 A N -0.358 122.500 122.820 0.064 0.000 1.970 239 A HA 0.137 4.459 4.320 0.003 0.000 0.216 239 A C 2.057 179.625 177.584 -0.027 0.000 1.170 239 A CA 1.061 53.121 52.037 0.039 0.000 0.645 239 A CB -0.415 18.632 19.000 0.078 0.000 0.816 239 A HN 0.441 nan 8.150 nan 0.000 0.447 240 L N -0.875 120.329 121.223 -0.033 0.000 2.109 240 L HA -0.105 4.237 4.340 0.003 0.000 0.207 240 L C 2.967 179.752 176.870 -0.142 0.000 1.086 240 L CA 0.911 55.712 54.840 -0.064 0.000 0.760 240 L CB -0.401 41.644 42.059 -0.023 0.000 0.910 240 L HN 0.405 nan 8.230 nan 0.000 0.437 241 A N 0.101 122.811 122.820 -0.184 0.000 2.067 241 A HA -0.065 4.256 4.320 0.003 0.000 0.219 241 A C 2.320 179.638 177.584 -0.443 0.000 1.158 241 A CA 1.462 53.311 52.037 -0.313 0.000 0.661 241 A CB -0.897 17.865 19.000 -0.396 0.000 0.801 241 A HN 0.444 nan 8.150 nan 0.000 0.452 242 G N -0.184 108.408 108.800 -0.346 0.000 2.396 242 G HA2 -0.040 3.922 3.960 0.003 0.000 0.214 242 G HA3 -0.040 3.922 3.960 0.003 0.000 0.214 242 G C 1.624 176.448 174.900 -0.127 0.000 1.166 242 G CA 1.412 46.406 45.100 -0.177 0.000 0.793 242 G HN 0.919 nan 8.290 nan 0.000 0.533 243 V N 0.926 120.755 119.914 -0.143 0.000 2.343 243 V HA -0.181 3.941 4.120 0.003 0.000 0.247 243 V C 2.896 178.873 176.094 -0.195 0.000 1.051 243 V CA 2.308 64.529 62.300 -0.132 0.000 1.036 243 V CB -0.942 30.812 31.823 -0.114 0.000 0.654 243 V HN 0.388 nan 8.190 nan 0.000 0.451 244 V N -1.051 118.650 119.914 -0.355 0.000 2.515 244 V HA -0.128 3.994 4.120 0.003 0.000 0.250 244 V C 2.614 178.638 176.094 -0.118 0.000 1.058 244 V CA 2.287 64.344 62.300 -0.404 0.000 1.064 244 V CB -1.107 30.526 31.823 -0.317 0.000 0.675 244 V HN 0.622 nan 8.190 nan 0.000 0.461 245 E N 1.017 121.151 120.200 -0.110 0.000 2.106 245 E HA -0.117 4.234 4.350 0.003 0.000 0.192 245 E C 1.892 178.456 176.600 -0.059 0.000 0.984 245 E CA 1.914 58.281 56.400 -0.055 0.000 0.806 245 E CB -0.468 29.229 29.700 -0.004 0.000 0.750 245 E HN 0.725 nan 8.360 nan 0.000 0.458 246 I N -0.594 119.917 120.570 -0.098 0.000 2.286 246 I HA -0.188 3.984 4.170 0.003 0.000 0.245 246 I C 1.680 177.658 176.117 -0.231 0.000 1.104 246 I CA 0.840 62.033 61.300 -0.178 0.000 1.397 246 I CB -0.204 37.642 38.000 -0.257 0.000 1.072 246 I HN 0.109 nan 8.210 nan 0.000 0.417 247 F N 0.395 120.226 119.950 -0.198 0.000 2.206 247 F HA -0.139 4.389 4.527 0.002 0.000 0.298 247 F C 2.630 178.416 175.800 -0.023 0.000 1.090 247 F CA 1.174 59.029 58.000 -0.241 0.000 1.323 247 F CB -0.164 38.622 39.000 -0.357 0.000 1.028 247 F HN -0.063 nan 8.300 nan 0.000 0.492 248 S N -0.863 114.953 115.700 0.193 0.000 2.446 248 S HA 0.133 4.605 4.470 0.003 0.000 0.225 248 S C 1.812 176.450 174.600 0.064 0.000 1.016 248 S CA 0.770 59.068 58.200 0.164 0.000 0.943 248 S CB 0.042 63.314 63.200 0.120 0.000 0.786 248 S HN 0.349 nan 8.310 nan 0.000 0.508 249 A N 0.696 123.520 122.820 0.006 0.000 1.971 249 A HA 0.316 4.638 4.320 0.003 0.000 0.200 249 A C 2.056 179.619 177.584 -0.035 0.000 1.658 249 A CA 0.543 52.560 52.037 -0.033 0.000 0.962 249 A CB -0.807 18.139 19.000 -0.090 0.000 1.053 249 A HN 0.395 nan 8.150 nan 0.000 0.533 250 V N -1.253 118.628 119.914 -0.054 0.000 2.515 250 V HA -0.073 4.049 4.120 0.003 0.000 0.250 250 V C 1.931 177.995 176.094 -0.051 0.000 1.058 250 V CA 2.266 64.533 62.300 -0.055 0.000 1.064 250 V CB -0.473 31.308 31.823 -0.070 0.000 0.675 250 V HN 0.298 nan 8.190 nan 0.000 0.461 251 L N 1.656 122.844 121.223 -0.060 0.000 2.558 251 L HA 0.199 4.541 4.340 0.003 0.000 0.225 251 L C 2.184 179.087 176.870 0.054 0.000 1.128 251 L CA 1.891 56.712 54.840 -0.032 0.000 0.868 251 L CB -0.319 41.674 42.059 -0.109 0.000 1.006 251 L HN 0.723 nan 8.230 nan 0.000 0.454 252 T N -5.968 108.619 114.554 0.056 0.000 2.990 252 T HA 0.380 4.732 4.350 0.003 0.000 0.249 252 T C 1.481 176.201 174.700 0.033 0.000 1.039 252 T CA 0.393 62.535 62.100 0.070 0.000 1.036 252 T CB 0.442 69.360 68.868 0.084 0.000 0.994 252 T HN 0.298 nan 8.240 nan 0.000 0.489 253 G N 1.546 110.354 108.800 0.014 0.000 2.195 253 G HA2 -0.204 3.758 3.960 0.003 0.000 0.246 253 G HA3 -0.204 3.758 3.960 0.003 0.000 0.246 253 G C 0.092 174.990 174.900 -0.003 0.000 0.984 253 G CA 0.157 45.260 45.100 0.005 0.000 0.633 253 G HN 0.419 nan 8.290 nan 0.000 0.525 254 M N 0.649 120.245 119.600 -0.006 0.000 2.163 254 M HA 0.446 4.927 4.480 0.003 0.000 0.305 254 M C 1.235 177.509 176.300 -0.044 0.000 1.166 254 M CA -0.685 54.605 55.300 -0.018 0.000 1.132 254 M CB -0.083 32.507 32.600 -0.016 0.000 1.413 254 M HN 0.239 nan 8.290 nan 0.000 0.478 255 R N 0.433 120.899 120.500 -0.056 0.000 2.623 255 R HA 0.343 4.684 4.340 0.003 0.000 0.271 255 R C -0.413 175.780 176.300 -0.178 0.000 1.043 255 R CA -0.342 55.701 56.100 -0.096 0.000 1.083 255 R CB -0.130 30.122 30.300 -0.079 0.000 0.974 255 R HN 0.471 nan 8.270 nan 0.000 0.436 256 L N 1.079 122.124 121.223 -0.297 0.000 2.472 256 L HA 0.018 4.360 4.340 0.003 0.000 0.260 256 L C 1.751 178.243 176.870 -0.630 0.000 1.209 256 L CA -0.024 54.500 54.840 -0.528 0.000 0.817 256 L CB 0.739 42.275 42.059 -0.871 0.000 1.106 256 L HN 0.714 nan 8.230 nan 0.000 0.479 257 S N 1.061 116.391 115.700 -0.616 0.000 2.380 257 S HA -0.274 4.198 4.470 0.003 0.000 0.229 257 S C 1.483 175.834 174.600 -0.416 0.000 1.050 257 S CA 2.414 60.351 58.200 -0.438 0.000 1.100 257 S CB -0.575 62.434 63.200 -0.319 0.000 0.984 257 S HN 0.671 nan 8.310 nan 0.000 0.434 258 F N 1.102 120.867 119.950 -0.308 0.000 2.546 258 F HA 0.098 4.627 4.527 0.002 0.000 0.298 258 F C 1.500 177.181 175.800 -0.198 0.000 1.120 258 F CA 0.497 58.320 58.000 -0.295 0.000 1.456 258 F CB -0.296 38.465 39.000 -0.399 0.000 1.088 258 F HN 0.060 nan 8.300 nan 0.000 0.572 259 D N 0.896 121.269 120.400 -0.045 0.000 2.366 259 D HA 0.185 4.826 4.640 0.003 0.000 0.205 259 D C 0.952 177.216 176.300 -0.060 0.000 1.022 259 D CA 0.183 54.191 54.000 0.014 0.000 0.868 259 D CB 0.362 41.164 40.800 0.003 0.000 0.953 259 D HN 0.267 nan 8.370 nan 0.000 0.514 260 L N 1.156 122.309 121.223 -0.117 0.000 2.439 260 L HA 0.247 4.589 4.340 0.003 0.000 0.269 260 L C 0.812 177.627 176.870 -0.091 0.000 1.179 260 L CA -0.521 54.259 54.840 -0.100 0.000 0.828 260 L CB 0.822 42.811 42.059 -0.117 0.000 1.106 260 L HN -0.098 nan 8.230 nan 0.000 0.467 261 A N 4.146 126.924 122.820 -0.071 0.000 2.313 261 A HA 0.527 4.848 4.320 0.003 0.000 0.261 261 A C -2.300 175.230 177.584 -0.091 0.000 1.090 261 A CA -1.301 50.691 52.037 -0.076 0.000 0.807 261 A CB -0.238 18.727 19.000 -0.059 0.000 1.055 261 A HN 0.461 nan 8.150 nan 0.000 0.492 262 P HA 0.005 nan 4.420 nan 0.000 0.268 262 P C 0.836 178.098 177.300 -0.064 0.000 1.208 262 P CA -0.210 62.824 63.100 -0.111 0.000 0.777 262 P CB 0.307 31.937 31.700 -0.116 0.000 0.875 263 M N 1.013 120.602 119.600 -0.017 0.000 2.388 263 M HA 0.091 4.572 4.480 0.003 0.000 0.265 263 M C 1.032 177.357 176.300 0.042 0.000 1.088 263 M CA 1.071 56.388 55.300 0.028 0.000 1.134 263 M CB -0.991 31.638 32.600 0.049 0.000 1.384 263 M HN 0.437 nan 8.290 nan 0.000 0.447 264 G N -1.025 107.778 108.800 0.005 0.000 2.531 264 G HA2 0.495 4.456 3.960 0.003 0.000 0.281 264 G HA3 0.495 4.456 3.960 0.003 0.000 0.281 264 G C 0.256 174.982 174.900 -0.290 0.000 1.382 264 G CA -0.200 44.913 45.100 0.022 0.000 1.045 264 G HN 0.413 nan 8.290 nan 0.000 0.533 265 G N -1.013 107.574 108.800 -0.355 0.000 2.486 265 G HA2 0.395 4.356 3.960 0.003 0.000 0.272 265 G HA3 0.395 4.356 3.960 0.003 0.000 0.272 265 G C -1.193 173.533 174.900 -0.290 0.000 1.426 265 G CA -0.213 44.480 45.100 -0.677 0.000 1.058 265 G HN 0.404 nan 8.290 nan 0.000 0.531 266 P HA 0.103 nan 4.420 nan 0.000 0.231 266 P C 0.130 177.335 177.300 -0.158 0.000 1.168 266 P CA 0.239 63.283 63.100 -0.092 0.000 0.779 266 P CB 0.347 32.045 31.700 -0.003 0.000 0.844 267 D N -0.288 119.962 120.400 -0.250 0.000 2.339 267 D HA 0.061 4.703 4.640 0.003 0.000 0.256 267 D C -0.417 175.681 176.300 -0.338 0.000 1.214 267 D CA -0.020 53.874 54.000 -0.176 0.000 0.877 267 D CB 0.113 40.839 40.800 -0.122 0.000 1.111 267 D HN 0.039 nan 8.370 nan 0.000 0.478 268 F N 1.418 121.375 119.950 0.011 0.000 2.775 268 F HA 0.044 4.572 4.527 0.002 0.000 0.313 268 F C 1.750 177.556 175.800 0.010 0.000 1.121 268 F CA -0.278 57.725 58.000 0.006 0.000 1.206 268 F CB 0.651 39.641 39.000 -0.017 0.000 1.052 268 F HN 0.308 nan 8.300 nan 0.000 0.524 269 S N -2.462 113.318 115.700 0.135 0.000 2.691 269 S HA 0.110 4.582 4.470 0.003 0.000 0.241 269 S C 0.812 175.430 174.600 0.029 0.000 1.077 269 S CA -0.002 58.246 58.200 0.081 0.000 0.900 269 S CB -0.209 63.029 63.200 0.063 0.000 0.805 269 S HN -0.017 nan 8.310 nan 0.000 0.529 270 T N 5.176 119.733 114.554 0.005 0.000 2.779 270 T HA 0.416 4.767 4.350 0.003 0.000 0.296 270 T C -2.705 171.979 174.700 -0.026 0.000 0.938 270 T CA -0.735 61.350 62.100 -0.026 0.000 1.119 270 T CB 0.813 69.665 68.868 -0.028 0.000 0.891 270 T HN 0.180 nan 8.240 nan 0.000 0.526 271 P HA 0.222 nan 4.420 nan 0.000 0.268 271 P C 0.609 177.915 177.300 0.010 0.000 1.205 271 P CA -0.372 62.705 63.100 -0.038 0.000 0.771 271 P CB 0.728 32.297 31.700 -0.219 0.000 0.858 272 R N 2.440 122.969 120.500 0.049 0.000 2.153 272 R HA 0.119 4.460 4.340 0.003 0.000 0.218 272 R C 1.083 177.410 176.300 0.045 0.000 1.072 272 R CA 0.686 56.807 56.100 0.035 0.000 0.990 272 R CB -0.455 29.865 30.300 0.034 0.000 0.889 272 R HN 0.791 nan 8.270 nan 0.000 0.452 273 G N 2.077 110.934 108.800 0.095 0.000 2.324 273 G HA2 -0.267 3.695 3.960 0.003 0.000 0.292 273 G HA3 -0.267 3.695 3.960 0.003 0.000 0.292 273 G C -0.243 174.671 174.900 0.024 0.000 1.079 273 G CA -0.161 44.990 45.100 0.086 0.000 1.026 273 G HN 0.225 nan 8.290 nan 0.000 0.506 274 L N 0.473 121.703 121.223 0.012 0.000 2.371 274 L HA 0.668 5.009 4.340 0.003 0.000 0.272 274 L C 1.150 177.998 176.870 -0.035 0.000 1.124 274 L CA 0.250 55.072 54.840 -0.030 0.000 0.816 274 L CB 0.866 42.895 42.059 -0.050 0.000 1.129 274 L HN 0.339 nan 8.230 nan 0.000 0.448 275 G N 2.298 111.075 108.800 -0.039 0.000 2.441 275 G HA2 0.791 4.752 3.960 0.003 0.000 0.334 275 G HA3 0.791 4.752 3.960 0.003 0.000 0.334 275 G C -1.406 173.496 174.900 0.003 0.000 1.161 275 G CA 0.030 45.126 45.100 -0.007 0.000 0.935 275 G HN 0.920 nan 8.290 nan 0.000 0.488 276 A N -0.348 122.512 122.820 0.068 0.000 2.588 276 A HA 0.827 5.148 4.320 0.003 0.000 0.290 276 A C -2.082 175.658 177.584 0.259 0.000 1.136 276 A CA -0.641 51.479 52.037 0.137 0.000 0.681 276 A CB 1.554 20.609 19.000 0.092 0.000 1.282 276 A HN 1.402 nan 8.150 nan 0.000 0.421 277 F N 0.207 120.226 119.950 0.116 0.000 2.581 277 F HA 0.657 5.185 4.527 0.002 0.000 0.311 277 F C -1.352 174.416 175.800 -0.054 0.000 1.113 277 F CA -0.484 57.569 58.000 0.087 0.000 0.935 277 F CB 2.020 41.169 39.000 0.247 0.000 1.232 277 F HN 0.489 nan 8.300 nan 0.000 0.445 278 V N 6.534 125.981 119.914 -0.777 0.000 2.680 278 V HA 0.634 4.755 4.120 0.003 0.000 0.309 278 V C -1.037 174.594 176.094 -0.772 0.000 1.052 278 V CA -0.812 61.129 62.300 -0.597 0.000 0.908 278 V CB 2.047 33.635 31.823 -0.391 0.000 1.001 278 V HN 0.782 nan 8.190 nan 0.000 0.431 279 L N 3.047 124.011 121.223 -0.431 0.000 2.445 279 L HA 0.923 5.265 4.340 0.003 0.000 0.262 279 L C -0.670 176.109 176.870 -0.152 0.000 0.974 279 L CA -0.424 54.255 54.840 -0.269 0.000 0.822 279 L CB 2.181 44.174 42.059 -0.109 0.000 1.339 279 L HN 0.777 nan 8.230 nan 0.000 0.409 280 A N 4.670 127.434 122.820 -0.094 0.000 2.422 280 A HA 0.783 5.105 4.320 0.003 0.000 0.302 280 A C -1.778 175.859 177.584 0.088 0.000 1.041 280 A CA -0.489 51.526 52.037 -0.036 0.000 0.708 280 A CB 1.619 20.515 19.000 -0.173 0.000 1.257 280 A HN 0.464 nan 8.150 nan 0.000 0.414 281 L N 1.758 123.088 121.223 0.178 0.000 2.341 281 L HA 0.519 4.860 4.340 0.003 0.000 0.278 281 L C -0.175 176.866 176.870 0.286 0.000 1.005 281 L CA -0.672 54.311 54.840 0.239 0.000 0.818 281 L CB 1.805 43.962 42.059 0.162 0.000 1.259 281 L HN 0.850 nan 8.230 nan 0.000 0.418 282 K N 5.221 125.777 120.400 0.261 0.000 2.266 282 K HA 0.374 4.695 4.320 0.003 0.000 0.274 282 K C -1.933 174.685 176.600 0.030 0.000 1.090 282 K CA -1.791 54.531 56.287 0.059 0.000 0.925 282 K CB 1.268 33.794 32.500 0.043 0.000 1.225 282 K HN 0.118 nan 8.250 nan 0.000 0.458 283 P HA -0.162 nan 4.420 nan 0.000 0.216 283 P C 0.020 177.249 177.300 -0.119 0.000 1.150 283 P CA 1.135 64.063 63.100 -0.287 0.000 0.843 283 P CB 0.321 31.432 31.700 -0.983 0.000 0.787 284 E N -0.827 119.272 120.200 -0.168 0.000 2.409 284 E HA -0.048 4.303 4.350 0.003 0.000 0.198 284 E C 1.896 178.433 176.600 -0.105 0.000 1.024 284 E CA 0.946 57.275 56.400 -0.119 0.000 0.861 284 E CB -0.814 28.802 29.700 -0.140 0.000 0.788 284 E HN 0.204 nan 8.360 nan 0.000 0.521 285 A N -0.842 121.888 122.820 -0.150 0.000 2.169 285 A HA 0.061 4.382 4.320 0.003 0.000 0.212 285 A C 1.276 178.590 177.584 -0.448 0.000 1.153 285 A CA 0.491 52.339 52.037 -0.314 0.000 0.756 285 A CB -0.147 18.594 19.000 -0.431 0.000 0.813 285 A HN 0.209 nan 8.150 nan 0.000 0.471 286 F N -1.027 118.895 119.950 -0.048 0.000 2.514 286 F HA 0.367 4.897 4.527 0.004 0.000 0.281 286 F C 0.343 176.136 175.800 -0.012 0.000 1.060 286 F CA -0.228 57.760 58.000 -0.021 0.000 1.397 286 F CB 0.267 39.260 39.000 -0.012 0.000 1.129 286 F HN 0.166 nan 8.300 nan 0.000 0.620 287 L N -2.637 118.687 121.223 0.168 0.000 2.654 287 L HA 0.524 4.865 4.340 0.003 0.000 0.257 287 L C -0.667 176.238 176.870 0.058 0.000 1.093 287 L CA -1.901 53.002 54.840 0.105 0.000 0.903 287 L CB 0.170 42.311 42.059 0.136 0.000 1.520 287 L HN -0.188 nan 8.230 nan 0.000 0.402 288 E N 0.265 120.498 120.200 0.056 0.000 2.366 288 E HA 0.166 4.517 4.350 0.003 0.000 0.266 288 E C 0.967 177.607 176.600 0.067 0.000 1.015 288 E CA 0.105 56.529 56.400 0.039 0.000 0.906 288 E CB 0.967 30.689 29.700 0.036 0.000 0.979 288 E HN 0.608 nan 8.360 nan 0.000 0.443 289 R N 3.651 124.172 120.500 0.034 0.000 2.152 289 R HA -0.142 4.199 4.340 0.003 0.000 0.232 289 R C 0.510 176.881 176.300 0.120 0.000 1.117 289 R CA 2.243 58.378 56.100 0.059 0.000 0.981 289 R CB -0.218 30.074 30.300 -0.013 0.000 0.870 289 R HN 0.723 nan 8.270 nan 0.000 0.451 290 D N -0.903 119.541 120.400 0.073 0.000 2.178 290 D HA -0.112 4.529 4.640 0.003 0.000 0.202 290 D C 1.653 177.995 176.300 0.070 0.000 0.974 290 D CA 1.511 55.548 54.000 0.062 0.000 0.841 290 D CB 0.143 40.963 40.800 0.034 0.000 0.953 290 D HN 0.281 nan 8.370 nan 0.000 0.478 291 V N -1.774 118.190 119.914 0.084 0.000 3.406 291 V HA 0.067 4.188 4.120 0.003 0.000 0.263 291 V C 1.687 177.832 176.094 0.086 0.000 1.172 291 V CA 0.417 62.758 62.300 0.067 0.000 1.140 291 V CB -0.684 31.173 31.823 0.056 0.000 0.784 291 V HN 0.086 nan 8.190 nan 0.000 0.467 292 F N 2.145 122.089 119.950 -0.010 0.000 2.219 292 F HA 0.097 4.627 4.527 0.004 0.000 0.294 292 F C 1.958 177.751 175.800 -0.012 0.000 1.086 292 F CA 1.798 59.787 58.000 -0.018 0.000 1.330 292 F CB 0.009 39.000 39.000 -0.015 0.000 1.047 292 F HN 0.139 nan 8.300 nan 0.000 0.495 293 D N 0.521 120.984 120.400 0.105 0.000 2.149 293 D HA -0.163 4.478 4.640 0.003 0.000 0.201 293 D C 2.043 178.316 176.300 -0.043 0.000 0.972 293 D CA 1.592 55.605 54.000 0.023 0.000 0.835 293 D CB -0.446 40.414 40.800 0.100 0.000 0.966 293 D HN 0.643 nan 8.370 nan 0.000 0.476 294 E N 0.474 120.661 120.200 -0.022 0.000 2.150 294 E HA -0.102 4.250 4.350 0.003 0.000 0.193 294 E C 1.967 178.538 176.600 -0.049 0.000 0.985 294 E CA 1.195 57.581 56.400 -0.023 0.000 0.814 294 E CB -0.197 29.500 29.700 -0.006 0.000 0.752 294 E HN -0.017 nan 8.360 nan 0.000 0.466 295 S N -0.190 115.452 115.700 -0.098 0.000 2.371 295 S HA -0.094 4.377 4.470 0.003 0.000 0.224 295 S C 1.914 176.440 174.600 -0.124 0.000 1.029 295 S CA 1.089 59.217 58.200 -0.120 0.000 0.978 295 S CB -0.163 62.931 63.200 -0.176 0.000 0.833 295 S HN 0.291 nan 8.310 nan 0.000 0.466 296 M N 1.966 121.429 119.600 -0.228 0.000 2.132 296 M HA 0.066 4.547 4.480 0.003 0.000 0.263 296 M C 1.900 178.192 176.300 -0.013 0.000 1.065 296 M CA 1.702 56.907 55.300 -0.158 0.000 1.122 296 M CB -0.476 31.935 32.600 -0.315 0.000 1.365 296 M HN 0.267 nan 8.290 nan 0.000 0.411 297 K N -0.561 119.820 120.400 -0.032 0.000 2.026 297 K HA -0.233 4.089 4.320 0.003 0.000 0.208 297 K C 2.331 178.938 176.600 0.011 0.000 1.048 297 K CA 1.744 58.028 56.287 -0.004 0.000 0.929 297 K CB -0.267 32.228 32.500 -0.007 0.000 0.713 297 K HN 0.369 nan 8.250 nan 0.000 0.439 298 R N -0.574 119.937 120.500 0.017 0.000 2.075 298 R HA -0.190 4.151 4.340 0.003 0.000 0.232 298 R C 2.336 178.683 176.300 0.078 0.000 1.126 298 R CA 1.443 57.563 56.100 0.033 0.000 0.963 298 R CB -0.477 29.837 30.300 0.023 0.000 0.858 298 R HN 0.307 nan 8.270 nan 0.000 0.435 299 Y N 1.364 121.632 120.300 -0.054 0.000 2.128 299 Y HA -0.202 4.347 4.550 -0.000 0.000 0.284 299 Y C 1.732 177.635 175.900 0.005 0.000 1.154 299 Y CA 1.713 59.788 58.100 -0.042 0.000 1.149 299 Y CB -0.405 38.000 38.460 -0.091 0.000 0.976 299 Y HN 0.056 nan 8.280 nan 0.000 0.505 300 L N -0.550 120.590 121.223 -0.137 0.000 2.179 300 L HA -0.112 4.229 4.340 0.003 0.000 0.208 300 L C 2.344 179.162 176.870 -0.087 0.000 1.096 300 L CA 1.289 56.028 54.840 -0.169 0.000 0.779 300 L CB -0.492 41.542 42.059 -0.041 0.000 0.922 300 L HN 0.093 nan 8.230 nan 0.000 0.443 301 E N 0.132 120.310 120.200 -0.038 0.000 2.051 301 E HA -0.181 4.171 4.350 0.003 0.000 0.192 301 E C 2.193 178.780 176.600 -0.022 0.000 0.991 301 E CA 1.345 57.733 56.400 -0.019 0.000 0.799 301 E CB -0.072 29.626 29.700 -0.004 0.000 0.748 301 E HN 0.174 nan 8.360 nan 0.000 0.449 302 V N 0.788 120.692 119.914 -0.016 0.000 2.358 302 V HA -0.200 3.921 4.120 0.003 0.000 0.246 302 V C 2.329 178.408 176.094 -0.025 0.000 1.047 302 V CA 1.489 63.786 62.300 -0.005 0.000 1.035 302 V CB -0.479 31.362 31.823 0.029 0.000 0.658 302 V HN 0.296 nan 8.190 nan 0.000 0.452 303 L N 0.117 121.292 121.223 -0.080 0.000 1.970 303 L HA -0.221 4.121 4.340 0.003 0.000 0.212 303 L C 2.874 179.710 176.870 -0.056 0.000 1.071 303 L CA 1.883 56.664 54.840 -0.098 0.000 0.751 303 L CB -0.275 41.642 42.059 -0.237 0.000 0.889 303 L HN 0.190 nan 8.230 nan 0.000 0.432 304 R N -0.590 119.877 120.500 -0.055 0.000 2.193 304 R HA -0.086 4.255 4.340 0.003 0.000 0.229 304 R C 1.914 178.204 176.300 -0.017 0.000 1.110 304 R CA 0.943 57.026 56.100 -0.029 0.000 0.988 304 R CB -0.510 29.778 30.300 -0.021 0.000 0.871 304 R HN 0.538 nan 8.270 nan 0.000 0.458 305 G N -0.113 108.678 108.800 -0.015 0.000 3.042 305 G HA2 -0.053 3.908 3.960 0.003 0.000 0.212 305 G HA3 -0.053 3.908 3.960 0.003 0.000 0.212 305 G C 0.297 175.195 174.900 -0.003 0.000 1.166 305 G CA -0.323 44.773 45.100 -0.007 0.000 0.767 305 G HN 0.110 nan 8.290 nan 0.000 0.546 306 S N 1.114 116.811 115.700 -0.004 0.000 2.563 306 S HA 0.318 4.789 4.470 0.003 0.000 0.284 306 S C -2.074 172.528 174.600 0.002 0.000 1.331 306 S CA -0.803 57.398 58.200 0.002 0.000 1.047 306 S CB 0.813 64.015 63.200 0.003 0.000 0.859 306 S HN 0.029 nan 8.310 nan 0.000 0.514 307 P HA 0.348 nan 4.420 nan 0.000 0.271 307 P C -1.194 176.109 177.300 0.005 0.000 1.216 307 P CA -0.176 62.927 63.100 0.005 0.000 0.776 307 P CB 0.728 32.432 31.700 0.006 0.000 0.881 308 A N 2.592 125.414 122.820 0.004 0.000 2.344 308 A HA 0.630 4.951 4.320 0.003 0.000 0.307 308 A C 0.183 177.769 177.584 0.004 0.000 1.151 308 A CA -0.673 51.366 52.037 0.004 0.000 0.842 308 A CB 1.104 20.105 19.000 0.002 0.000 1.350 308 A HN 0.413 nan 8.150 nan 0.000 0.459 309 R N -0.017 120.486 120.500 0.004 0.000 2.697 309 R HA 0.136 4.477 4.340 0.003 0.000 0.262 309 R C -0.431 175.871 176.300 0.004 0.000 1.255 309 R CA -0.371 55.732 56.100 0.005 0.000 1.136 309 R CB 0.193 30.497 30.300 0.006 0.000 1.169 309 R HN 0.746 nan 8.270 nan 0.000 0.594 310 E N 2.017 122.220 120.200 0.004 0.000 2.415 310 E HA -0.076 4.276 4.350 0.003 0.000 0.260 310 E C -0.434 176.168 176.600 0.003 0.000 1.016 310 E CA 0.770 57.172 56.400 0.004 0.000 0.924 310 E CB 0.042 29.744 29.700 0.004 0.000 0.961 310 E HN 0.440 nan 8.360 nan 0.000 0.459 311 D N 1.235 121.636 120.400 0.002 0.000 2.911 311 D HA -0.225 4.416 4.640 0.003 0.000 0.227 311 D C -0.272 176.028 176.300 0.001 0.000 1.164 311 D CA 0.674 54.675 54.000 0.001 0.000 0.782 311 D CB -1.131 39.670 40.800 0.001 0.000 1.094 311 D HN 0.349 nan 8.370 nan 0.000 0.425 312 C N 0.115 119.416 119.300 0.001 0.000 2.451 312 C HA 0.711 5.173 4.460 0.003 0.000 0.391 312 C C 0.586 175.576 174.990 -0.001 0.000 1.286 312 C CA -0.633 58.385 59.018 0.000 0.000 1.935 312 C CB 2.357 30.098 27.740 0.001 0.000 2.188 312 C HN 0.200 nan 8.230 nan 0.000 0.523 313 K N 0.423 120.822 120.400 -0.003 0.000 2.498 313 K HA 0.666 4.987 4.320 0.003 0.000 0.254 313 K C -1.244 175.352 176.600 -0.007 0.000 0.933 313 K CA -0.355 55.930 56.287 -0.004 0.000 0.806 313 K CB 1.824 34.321 32.500 -0.005 0.000 1.301 313 K HN 0.653 nan 8.250 nan 0.000 0.432 314 V N 1.417 121.327 119.914 -0.007 0.000 2.612 314 V HA 0.749 4.871 4.120 0.003 0.000 0.301 314 V C -0.321 175.763 176.094 -0.016 0.000 1.046 314 V CA -0.747 61.547 62.300 -0.010 0.000 0.946 314 V CB 1.072 32.891 31.823 -0.007 0.000 1.003 314 V HN 0.948 nan 8.190 nan 0.000 0.459 315 M N 2.564 122.149 119.600 -0.024 0.000 2.603 315 M HA 0.925 5.407 4.480 0.003 0.000 0.275 315 M C -0.623 175.648 176.300 -0.049 0.000 1.226 315 M CA -0.709 54.572 55.300 -0.032 0.000 0.870 315 M CB 1.825 34.405 32.600 -0.033 0.000 1.716 315 M HN 0.944 nan 8.290 nan 0.000 0.482 316 A N 0.812 123.598 122.820 -0.058 0.000 2.271 316 A HA 0.860 5.182 4.320 0.003 0.000 0.288 316 A C -2.641 174.807 177.584 -0.228 0.000 1.094 316 A CA -1.570 50.414 52.037 -0.089 0.000 0.828 316 A CB -0.361 18.623 19.000 -0.026 0.000 1.091 316 A HN 0.615 nan 8.150 nan 0.000 0.493 317 P HA 0.309 nan 4.420 nan 0.000 0.266 317 P C 0.855 177.803 177.300 -0.587 0.000 1.215 317 P CA 1.865 64.601 63.100 -0.606 0.000 0.763 317 P CB 0.705 31.797 31.700 -1.014 0.000 0.806 318 G N 3.425 111.956 108.800 -0.449 0.000 2.238 318 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 318 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 318 G C 1.062 175.622 174.900 -0.568 0.000 0.996 318 G CA 0.134 44.885 45.100 -0.582 0.000 0.632 318 G HN 0.408 nan 8.290 nan 0.000 0.503 319 D N 0.132 120.417 120.400 -0.192 0.000 2.149 319 D HA -0.016 4.625 4.640 0.003 0.000 0.198 319 D C 2.242 178.504 176.300 -0.064 0.000 0.990 319 D CA 1.321 55.321 54.000 -0.000 0.000 0.839 319 D CB -0.149 40.655 40.800 0.007 0.000 0.948 319 D HN 0.557 nan 8.370 nan 0.000 0.460 320 R N 0.424 120.833 120.500 -0.152 0.000 2.115 320 R HA -0.101 4.240 4.340 0.003 0.000 0.226 320 R C 1.422 177.621 176.300 -0.169 0.000 1.100 320 R CA 0.983 57.008 56.100 -0.124 0.000 0.980 320 R CB 0.201 30.427 30.300 -0.122 0.000 0.875 320 R HN -0.011 nan 8.270 nan 0.000 0.445 321 E N -0.784 119.210 120.200 -0.342 0.000 2.216 321 E HA -0.132 4.219 4.350 0.003 0.000 0.192 321 E C 1.181 177.588 176.600 -0.321 0.000 0.988 321 E CA 1.133 57.267 56.400 -0.443 0.000 0.834 321 E CB -0.126 29.128 29.700 -0.744 0.000 0.772 321 E HN 0.472 nan 8.360 nan 0.000 0.479 322 W N -0.048 121.219 121.300 -0.056 0.000 2.770 322 W HA 0.206 4.867 4.660 0.001 0.000 0.256 322 W C 2.023 178.525 176.519 -0.029 0.000 1.291 322 W CA 0.199 57.520 57.345 -0.040 0.000 1.396 322 W CB 0.189 29.630 29.460 -0.033 0.000 1.114 322 W HN 0.043 nan 8.180 nan 0.000 0.637 323 A N 0.448 123.354 122.820 0.143 0.000 1.935 323 A HA -0.072 4.250 4.320 0.003 0.000 0.214 323 A C 1.975 179.592 177.584 0.055 0.000 1.178 323 A CA 1.572 53.660 52.037 0.084 0.000 0.640 323 A CB -0.964 18.062 19.000 0.042 0.000 0.825 323 A HN 0.162 nan 8.150 nan 0.000 0.447 324 V N -3.010 116.920 119.914 0.027 0.000 2.788 324 V HA 0.211 4.333 4.120 0.003 0.000 0.251 324 V C 2.336 178.453 176.094 0.039 0.000 1.068 324 V CA 1.329 63.639 62.300 0.017 0.000 1.090 324 V CB -0.897 30.917 31.823 -0.014 0.000 0.710 324 V HN 0.412 nan 8.190 nan 0.000 0.467 325 A N 1.055 123.916 122.820 0.068 0.000 1.898 325 A HA 0.109 4.431 4.320 0.003 0.000 0.216 325 A C 2.475 180.121 177.584 0.104 0.000 1.181 325 A CA 2.207 54.308 52.037 0.106 0.000 0.620 325 A CB -1.015 18.123 19.000 0.230 0.000 0.819 325 A HN 0.938 nan 8.150 nan 0.000 0.442 326 A N -0.385 122.499 122.820 0.107 0.000 1.930 326 A HA -0.123 4.198 4.320 0.003 0.000 0.217 326 A C 2.123 179.740 177.584 0.056 0.000 1.175 326 A CA 1.880 53.962 52.037 0.076 0.000 0.627 326 A CB -0.394 18.648 19.000 0.070 0.000 0.815 326 A HN 0.541 nan 8.150 nan 0.000 0.443 327 K N -0.356 120.075 120.400 0.051 0.000 2.097 327 K HA -0.062 4.260 4.320 0.003 0.000 0.205 327 K C 1.949 178.576 176.600 0.045 0.000 1.050 327 K CA 1.049 57.360 56.287 0.040 0.000 0.938 327 K CB -0.114 32.404 32.500 0.030 0.000 0.718 327 K HN 0.393 nan 8.250 nan 0.000 0.442 328 R N 0.192 120.723 120.500 0.052 0.000 2.307 328 R HA -0.004 4.338 4.340 0.003 0.000 0.199 328 R C 1.520 177.860 176.300 0.066 0.000 1.000 328 R CA 0.323 56.460 56.100 0.060 0.000 1.023 328 R CB 0.213 30.549 30.300 0.060 0.000 0.908 328 R HN 0.221 nan 8.270 nan 0.000 0.473 329 E N 1.021 121.258 120.200 0.061 0.000 2.051 329 E HA -0.134 4.217 4.350 0.003 0.000 0.189 329 E C 1.980 178.614 176.600 0.056 0.000 0.979 329 E CA 1.202 57.636 56.400 0.057 0.000 0.803 329 E CB 0.104 29.834 29.700 0.050 0.000 0.761 329 E HN 0.471 nan 8.360 nan 0.000 0.451 330 R N 0.649 121.180 120.500 0.053 0.000 2.074 330 R HA 0.174 4.516 4.340 0.003 0.000 0.218 330 R C 2.234 178.576 176.300 0.069 0.000 1.137 330 R CA 0.687 56.819 56.100 0.054 0.000 0.998 330 R CB -0.427 29.897 30.300 0.040 0.000 0.895 330 R HN -0.003 nan 8.270 nan 0.000 0.442 331 E N 1.281 121.515 120.200 0.056 0.000 2.072 331 E HA 0.031 4.383 4.350 0.003 0.000 0.190 331 E C 0.135 176.785 176.600 0.084 0.000 0.982 331 E CA 0.995 57.423 56.400 0.045 0.000 0.803 331 E CB 0.106 29.817 29.700 0.018 0.000 0.755 331 E HN 0.483 nan 8.360 nan 0.000 0.453 332 G N -0.308 108.549 108.800 0.094 0.000 2.570 332 G HA2 0.050 4.012 3.960 0.003 0.000 0.686 332 G HA3 0.050 4.012 3.960 0.003 0.000 0.686 332 G C -0.706 174.257 174.900 0.105 0.000 1.257 332 G CA -0.486 44.690 45.100 0.127 0.000 0.846 332 G HN 0.420 nan 8.290 nan 0.000 0.627 333 A N 2.119 125.011 122.820 0.121 0.000 2.366 333 A HA 0.811 5.132 4.320 0.003 0.000 0.272 333 A C -1.408 176.251 177.584 0.125 0.000 1.135 333 A CA -0.802 51.304 52.037 0.114 0.000 0.804 333 A CB 0.468 19.544 19.000 0.128 0.000 1.064 333 A HN 0.781 nan 8.150 nan 0.000 0.499 334 P HA 0.241 nan 4.420 nan 0.000 0.280 334 P C -0.702 176.650 177.300 0.086 0.000 1.244 334 P CA 0.005 63.149 63.100 0.072 0.000 0.784 334 P CB 1.474 33.195 31.700 0.035 0.000 0.913 335 V N 4.410 124.368 119.914 0.074 0.000 2.483 335 V HA 0.258 4.380 4.120 0.003 0.000 0.297 335 V C -0.096 175.968 176.094 -0.050 0.000 1.027 335 V CA -0.809 61.525 62.300 0.056 0.000 0.855 335 V CB 1.262 33.185 31.823 0.166 0.000 0.995 335 V HN 0.686 nan 8.190 nan 0.000 0.424 336 D N 7.594 127.955 120.400 -0.065 0.000 2.371 336 D HA 0.217 4.858 4.640 0.003 0.000 0.242 336 D C -1.845 174.373 176.300 -0.138 0.000 1.218 336 D CA -1.127 52.818 54.000 -0.091 0.000 0.945 336 D CB 1.296 42.052 40.800 -0.074 0.000 1.137 336 D HN 0.359 nan 8.370 nan 0.000 0.464 337 P HA -0.194 nan 4.420 nan 0.000 0.215 337 P C 1.730 178.947 177.300 -0.139 0.000 1.153 337 P CA 1.126 64.144 63.100 -0.136 0.000 0.853 337 P CB -0.032 31.608 31.700 -0.100 0.000 0.788 338 V N -0.599 119.241 119.914 -0.124 0.000 2.667 338 V HA -0.107 4.015 4.120 0.003 0.000 0.252 338 V C 2.017 178.000 176.094 -0.185 0.000 1.065 338 V CA 2.551 64.776 62.300 -0.124 0.000 1.083 338 V CB -1.686 30.084 31.823 -0.089 0.000 0.692 338 V HN 0.055 nan 8.190 nan 0.000 0.468 339 T N 0.179 114.584 114.554 -0.248 0.000 2.942 339 T HA -0.022 4.330 4.350 0.003 0.000 0.265 339 T C 1.939 176.204 174.700 -0.726 0.000 1.062 339 T CA 1.385 63.217 62.100 -0.447 0.000 1.139 339 T CB -0.277 68.357 68.868 -0.389 0.000 0.883 339 T HN 0.542 nan 8.240 nan 0.000 0.468 340 R N 1.129 121.378 120.500 -0.418 0.000 2.115 340 R HA 0.056 4.398 4.340 0.003 0.000 0.230 340 R C 2.437 178.672 176.300 -0.108 0.000 1.111 340 R CA 1.250 57.207 56.100 -0.237 0.000 0.976 340 R CB -0.330 29.802 30.300 -0.280 0.000 0.870 340 R HN 0.350 nan 8.270 nan 0.000 0.445 341 A N 0.463 123.203 122.820 -0.134 0.000 2.014 341 A HA 0.030 4.351 4.320 0.003 0.000 0.218 341 A C 2.193 179.763 177.584 -0.022 0.000 1.163 341 A CA 1.271 53.275 52.037 -0.055 0.000 0.652 341 A CB -0.345 18.617 19.000 -0.064 0.000 0.808 341 A HN 0.497 nan 8.150 nan 0.000 0.449 342 A N -1.139 121.627 122.820 -0.091 0.000 1.970 342 A HA 0.128 4.450 4.320 0.003 0.000 0.216 342 A C 1.954 179.656 177.584 0.197 0.000 1.170 342 A CA 0.850 52.881 52.037 -0.010 0.000 0.645 342 A CB -0.647 18.294 19.000 -0.099 0.000 0.816 342 A HN 0.542 nan 8.150 nan 0.000 0.447 343 F N 0.132 120.162 119.950 0.133 0.000 2.186 343 F HA -0.143 4.385 4.527 0.002 0.000 0.299 343 F C 2.775 178.641 175.800 0.109 0.000 1.090 343 F CA 0.790 58.897 58.000 0.177 0.000 1.307 343 F CB -0.036 38.963 39.000 -0.003 0.000 1.019 343 F HN 0.169 nan 8.300 nan 0.000 0.489 344 S N -0.253 115.592 115.700 0.242 0.000 2.382 344 S HA -0.235 4.236 4.470 0.003 0.000 0.228 344 S C 1.763 176.442 174.600 0.131 0.000 1.027 344 S CA 1.318 59.605 58.200 0.144 0.000 0.991 344 S CB -0.295 62.962 63.200 0.095 0.000 0.823 344 S HN 0.401 nan 8.310 nan 0.000 0.469 345 E N 0.469 120.744 120.200 0.126 0.000 2.299 345 E HA 0.084 4.435 4.350 0.003 0.000 0.193 345 E C 1.802 178.466 176.600 0.106 0.000 0.998 345 E CA 0.241 56.690 56.400 0.082 0.000 0.851 345 E CB 0.011 29.741 29.700 0.050 0.000 0.795 345 E HN 0.398 nan 8.360 nan 0.000 0.492 346 L N 0.009 121.370 121.223 0.230 0.000 2.179 346 L HA -0.007 4.335 4.340 0.003 0.000 0.208 346 L C 2.437 179.532 176.870 0.376 0.000 1.096 346 L CA 0.818 55.856 54.840 0.330 0.000 0.779 346 L CB -0.198 42.139 42.059 0.462 0.000 0.922 346 L HN 0.205 nan 8.230 nan 0.000 0.443 347 A N -0.647 122.386 122.820 0.355 0.000 1.897 347 A HA -0.196 4.126 4.320 0.003 0.000 0.215 347 A C 2.272 179.955 177.584 0.166 0.000 1.181 347 A CA 1.307 53.527 52.037 0.305 0.000 0.620 347 A CB -0.365 18.757 19.000 0.204 0.000 0.821 347 A HN 0.325 nan 8.150 nan 0.000 0.443 348 E N 0.284 120.544 120.200 0.100 0.000 2.051 348 E HA -0.221 4.130 4.350 0.003 0.000 0.192 348 E C 2.065 178.651 176.600 -0.023 0.000 0.991 348 E CA 1.558 57.978 56.400 0.034 0.000 0.799 348 E CB -0.201 29.508 29.700 0.016 0.000 0.748 348 E HN 0.644 nan 8.360 nan 0.000 0.449 349 K N -0.574 119.767 120.400 -0.097 0.000 2.026 349 K HA -0.126 4.195 4.320 0.003 0.000 0.208 349 K C 1.791 178.147 176.600 -0.407 0.000 1.048 349 K CA 1.482 57.574 56.287 -0.327 0.000 0.929 349 K CB -0.192 31.975 32.500 -0.555 0.000 0.713 349 K HN 0.067 nan 8.250 nan 0.000 0.439 350 F N 0.623 120.588 119.950 0.025 0.000 2.727 350 F HA 0.199 4.728 4.527 0.003 0.000 0.302 350 F C 0.404 176.216 175.800 0.020 0.000 1.097 350 F CA -0.204 57.803 58.000 0.011 0.000 1.330 350 F CB 0.585 39.576 39.000 -0.015 0.000 1.084 350 F HN -0.126 nan 8.300 nan 0.000 0.578 351 S N 0.587 116.374 115.700 0.146 0.000 3.749 351 S HA -0.116 4.355 4.470 0.003 0.000 0.348 351 S C -0.207 174.463 174.600 0.118 0.000 1.045 351 S CA 0.377 58.639 58.200 0.105 0.000 1.051 351 S CB -2.164 61.081 63.200 0.075 0.000 0.898 351 S HN 0.308 nan 8.310 nan 0.000 0.472 352 V N -2.146 117.863 119.914 0.158 0.000 2.769 352 V HA 0.880 5.002 4.120 0.003 0.000 0.312 352 V C 0.452 176.640 176.094 0.157 0.000 1.061 352 V CA -0.972 61.419 62.300 0.153 0.000 0.931 352 V CB 2.136 34.059 31.823 0.168 0.000 1.010 352 V HN 0.253 nan 8.190 nan 0.000 0.433 353 S N 5.084 120.850 115.700 0.110 0.000 2.533 353 S HA 0.354 4.825 4.470 0.003 0.000 0.282 353 S C -1.938 172.664 174.600 0.002 0.000 1.304 353 S CA -0.273 57.955 58.200 0.046 0.000 1.063 353 S CB 0.301 63.506 63.200 0.010 0.000 0.881 353 S HN 0.905 nan 8.310 nan 0.000 0.493 354 P HA 0.329 nan 4.420 nan 0.000 0.276 354 P C -2.872 174.141 177.300 -0.478 0.000 1.244 354 P CA -1.906 60.952 63.100 -0.404 0.000 0.801 354 P CB -0.442 31.131 31.700 -0.212 0.000 1.006 355 P HA 0.068 nan 4.420 nan 0.000 0.268 355 P C 0.128 176.889 177.300 -0.900 0.000 1.204 355 P CA 0.324 63.011 63.100 -0.687 0.000 0.768 355 P CB -0.080 31.203 31.700 -0.695 0.000 0.842 356 T N 1.068 115.278 114.554 -0.574 0.000 2.918 356 T HA 0.301 4.652 4.350 0.003 0.000 0.302 356 T C -0.256 174.110 174.700 -0.557 0.000 1.045 356 T CA 0.050 61.874 62.100 -0.461 0.000 1.114 356 T CB 0.117 68.835 68.868 -0.250 0.000 0.965 356 T HN 0.164 nan 8.240 nan 0.000 0.540 357 Y N 0.525 120.807 120.300 -0.030 0.000 2.772 357 Y HA 0.730 5.281 4.550 0.002 0.000 0.324 357 Y C 0.849 176.831 175.900 0.135 0.000 1.169 357 Y CA -0.677 57.453 58.100 0.051 0.000 1.198 357 Y CB 1.586 40.085 38.460 0.065 0.000 1.402 357 Y HN 1.224 nan 8.280 nan 0.000 0.577 358 H N 0.000 119.198 119.070 0.213 0.000 2.539 358 H HA 0.000 4.558 4.556 0.003 0.000 0.296 358 H CA 0.000 56.111 56.048 0.105 0.000 1.023 358 H CB 0.000 29.804 29.762 0.069 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496