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 2btv_1_P DATA FIRST_RESID 1 DATA SEQUENCE MDTIAARALT VMRACATLQE ARIVLEANVM EILGIAINRY NGLTLRGVTM DATA SEQUENCE RPTSLAQRNE MFFMCLDMML SAAGINVGPI SPDYTQHMAT IGVLATPEIP DATA SEQUENCE FTTEAANEIA RVTGETSTWG PARQPYGFFL ETEETFQPGR WFMRAAQAAT DATA SEQUENCE AVVCGPDMIQ VSLNAGARGD VQQIFQGRND PMMIYLVWRR IENFAMAQGN DATA SEQUENCE SQQTQAGVTV SVGGVDMRAG RIIAWDGQAA LHVRNPTQQN AMVQIQVVFY DATA SEQUENCE ISMDKTLNQY PALTAEIFNV YSFRDHTWHG LRTAIRNRTT LPNMLPPIFP DATA SEQUENCE PNDRDSILTL LLLSTLADVY TVLRPEFAMH GVNPMPGPLT AAIARAAYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 D N 0.438 120.782 120.400 -0.094 0.000 2.144 2 D HA -0.086 4.554 4.640 0.000 0.000 0.199 2 D C 1.734 177.915 176.300 -0.199 0.000 0.984 2 D CA 2.424 56.351 54.000 -0.121 0.000 0.834 2 D CB -0.323 40.412 40.800 -0.108 0.000 0.955 2 D HN 0.722 nan 8.370 nan 0.000 0.465 3 T N -0.787 113.630 114.554 -0.230 0.000 2.720 3 T HA -0.148 4.202 4.350 0.000 0.000 0.268 3 T C 2.224 176.766 174.700 -0.263 0.000 1.037 3 T CA 0.845 62.728 62.100 -0.362 0.000 1.144 3 T CB -0.633 68.098 68.868 -0.228 0.000 0.864 3 T HN 0.173 nan 8.240 nan 0.000 0.444 4 I N 2.002 122.485 120.570 -0.144 0.000 2.226 4 I HA -0.100 4.070 4.170 0.000 0.000 0.245 4 I C 3.246 179.311 176.117 -0.087 0.000 1.100 4 I CA 1.226 62.473 61.300 -0.087 0.000 1.374 4 I CB -0.699 37.266 38.000 -0.058 0.000 1.057 4 I HN 0.352 nan 8.210 nan 0.000 0.413 5 A N 0.873 123.632 122.820 -0.102 0.000 1.858 5 A HA -0.146 4.174 4.320 0.000 0.000 0.216 5 A C 2.565 180.094 177.584 -0.092 0.000 1.190 5 A CA 1.869 53.855 52.037 -0.085 0.000 0.617 5 A CB -0.952 17.998 19.000 -0.083 0.000 0.827 5 A HN 0.418 nan 8.150 nan 0.000 0.443 6 A N -0.388 122.337 122.820 -0.158 0.000 1.940 6 A HA -0.176 4.144 4.320 0.000 0.000 0.219 6 A C 2.246 179.793 177.584 -0.062 0.000 1.176 6 A CA 1.607 53.551 52.037 -0.154 0.000 0.631 6 A CB -0.454 18.324 19.000 -0.370 0.000 0.814 6 A HN 0.566 nan 8.150 nan 0.000 0.446 7 R N -0.631 119.822 120.500 -0.078 0.000 2.066 7 R HA -0.054 4.286 4.340 0.000 0.000 0.232 7 R C 2.584 178.902 176.300 0.030 0.000 1.131 7 R CA 1.193 57.316 56.100 0.039 0.000 0.955 7 R CB -0.519 29.801 30.300 0.034 0.000 0.851 7 R HN 0.502 nan 8.270 nan 0.000 0.432 8 A N 1.493 124.311 122.820 -0.002 0.000 1.873 8 A HA -0.215 4.105 4.320 0.000 0.000 0.218 8 A C 2.126 179.708 177.584 -0.004 0.000 1.193 8 A CA 1.441 53.475 52.037 -0.005 0.000 0.629 8 A CB -0.709 18.281 19.000 -0.017 0.000 0.826 8 A HN 0.264 nan 8.150 nan 0.000 0.447 9 L N -0.193 121.029 121.223 -0.002 0.000 2.013 9 L HA -0.169 4.171 4.340 0.000 0.000 0.212 9 L C 2.531 179.417 176.870 0.026 0.000 1.073 9 L CA 2.908 57.753 54.840 0.008 0.000 0.753 9 L CB -1.048 41.017 42.059 0.011 0.000 0.890 9 L HN 0.422 nan 8.230 nan 0.000 0.432 10 T N -1.096 113.487 114.554 0.048 0.000 2.684 10 T HA -0.187 4.163 4.350 0.000 0.000 0.267 10 T C 1.940 176.660 174.700 0.035 0.000 1.036 10 T CA 1.785 63.923 62.100 0.063 0.000 1.148 10 T CB -0.485 68.451 68.868 0.113 0.000 0.863 10 T HN 0.237 nan 8.240 nan 0.000 0.436 11 V N 1.496 121.424 119.914 0.023 0.000 2.343 11 V HA -0.210 3.910 4.120 0.000 0.000 0.247 11 V C 2.497 178.579 176.094 -0.020 0.000 1.051 11 V CA 1.703 64.000 62.300 -0.004 0.000 1.036 11 V CB -0.682 31.130 31.823 -0.018 0.000 0.654 11 V HN 0.478 nan 8.190 nan 0.000 0.451 12 M N -0.502 119.087 119.600 -0.019 0.000 2.067 12 M HA -0.175 4.305 4.480 0.000 0.000 0.260 12 M C 2.488 178.786 176.300 -0.004 0.000 1.069 12 M CA 1.911 57.198 55.300 -0.022 0.000 1.117 12 M CB -0.509 32.080 32.600 -0.018 0.000 1.334 12 M HN 0.209 nan 8.290 nan 0.000 0.407 13 R N 0.098 120.603 120.500 0.008 0.000 2.152 13 R HA -0.057 4.283 4.340 0.000 0.000 0.232 13 R C 2.242 178.547 176.300 0.008 0.000 1.117 13 R CA 1.251 57.360 56.100 0.014 0.000 0.981 13 R CB -0.488 29.826 30.300 0.024 0.000 0.870 13 R HN 0.379 nan 8.270 nan 0.000 0.451 14 A N 0.510 123.332 122.820 0.004 0.000 1.929 14 A HA -0.113 4.207 4.320 0.000 0.000 0.216 14 A C 2.250 179.828 177.584 -0.011 0.000 1.176 14 A CA 0.982 53.018 52.037 -0.002 0.000 0.628 14 A CB -0.503 18.496 19.000 -0.002 0.000 0.816 14 A HN 0.403 nan 8.150 nan 0.000 0.444 15 C N -0.817 118.473 119.300 -0.017 0.000 2.446 15 C HA 0.168 4.628 4.460 0.000 0.000 0.279 15 C C 3.115 178.097 174.990 -0.013 0.000 1.366 15 C CA 0.442 59.446 59.018 -0.023 0.000 1.763 15 C CB -1.235 26.486 27.740 -0.033 0.000 1.929 15 C HN 0.686 nan 8.230 nan 0.000 0.509 16 A N 0.408 123.225 122.820 -0.004 0.000 2.178 16 A HA -0.120 4.200 4.320 0.000 0.000 0.218 16 A C 2.061 179.641 177.584 -0.007 0.000 1.157 16 A CA 2.003 54.040 52.037 -0.001 0.000 0.689 16 A CB -0.695 18.308 19.000 0.005 0.000 0.787 16 A HN 0.588 nan 8.150 nan 0.000 0.465 17 T N 0.324 114.873 114.554 -0.008 0.000 3.023 17 T HA 0.070 4.420 4.350 0.000 0.000 0.266 17 T C 0.498 175.189 174.700 -0.015 0.000 1.093 17 T CA 0.302 62.396 62.100 -0.010 0.000 1.129 17 T CB -0.183 68.680 68.868 -0.008 0.000 0.899 17 T HN 0.156 nan 8.240 nan 0.000 0.491 18 L N 2.939 124.150 121.223 -0.019 0.000 2.448 18 L HA 0.281 4.621 4.340 0.000 0.000 0.278 18 L C 1.161 178.013 176.870 -0.029 0.000 1.201 18 L CA 0.600 55.425 54.840 -0.024 0.000 1.036 18 L CB -0.149 41.893 42.059 -0.029 0.000 1.325 18 L HN 0.203 nan 8.230 nan 0.000 0.441 19 Q N 0.893 120.678 119.800 -0.026 0.000 2.391 19 Q HA 0.154 4.494 4.340 0.000 0.000 0.211 19 Q C 0.545 176.528 176.000 -0.029 0.000 0.908 19 Q CA 0.613 56.398 55.803 -0.028 0.000 0.920 19 Q CB 1.045 29.769 28.738 -0.022 0.000 1.056 19 Q HN 0.664 nan 8.270 nan 0.000 0.523 20 E N -2.679 117.505 120.200 -0.026 0.000 2.446 20 E HA 0.586 4.936 4.350 0.000 0.000 0.269 20 E C -0.550 176.036 176.600 -0.024 0.000 0.977 20 E CA 0.072 56.458 56.400 -0.025 0.000 0.854 20 E CB 1.134 30.822 29.700 -0.020 0.000 1.545 20 E HN 0.015 nan 8.360 nan 0.000 0.448 21 A N 0.701 123.508 122.820 -0.022 0.000 1.859 21 A HA -0.044 4.276 4.320 0.000 0.000 0.212 21 A C 1.864 179.438 177.584 -0.017 0.000 1.238 21 A CA 1.222 53.247 52.037 -0.020 0.000 0.613 21 A CB -0.487 18.501 19.000 -0.020 0.000 0.904 21 A HN 0.625 nan 8.150 nan 0.000 0.457 22 R N 0.486 120.978 120.500 -0.014 0.000 2.189 22 R HA 0.071 4.411 4.340 0.000 0.000 0.218 22 R C 0.524 176.817 176.300 -0.011 0.000 1.074 22 R CA 0.454 56.547 56.100 -0.012 0.000 0.991 22 R CB -1.275 29.018 30.300 -0.010 0.000 0.883 22 R HN 0.500 nan 8.270 nan 0.000 0.457 23 I N 1.494 122.057 120.570 -0.012 0.000 2.996 23 I HA -0.075 4.095 4.170 0.000 0.000 0.311 23 I C 0.403 176.514 176.117 -0.010 0.000 1.219 23 I CA -0.717 60.576 61.300 -0.011 0.000 1.452 23 I CB 0.049 38.042 38.000 -0.012 0.000 1.319 23 I HN -0.038 nan 8.210 nan 0.000 0.564 24 V N 5.183 125.092 119.914 -0.009 0.000 2.649 24 V HA 0.479 4.599 4.120 0.000 0.000 0.292 24 V C 0.229 176.318 176.094 -0.009 0.000 1.055 24 V CA -0.791 61.504 62.300 -0.008 0.000 1.023 24 V CB 0.941 32.760 31.823 -0.007 0.000 0.992 24 V HN 0.660 nan 8.190 nan 0.000 0.480 25 L N 2.659 123.876 121.223 -0.009 0.000 2.360 25 L HA 0.508 4.848 4.340 0.000 0.000 0.271 25 L C 0.508 177.374 176.870 -0.008 0.000 1.057 25 L CA -0.272 54.563 54.840 -0.009 0.000 0.803 25 L CB 1.204 43.257 42.059 -0.009 0.000 1.207 25 L HN 0.983 nan 8.230 nan 0.000 0.445 26 E N 1.072 121.268 120.200 -0.007 0.000 2.415 26 E HA 0.079 4.429 4.350 0.000 0.000 0.260 26 E C 0.964 177.559 176.600 -0.008 0.000 1.016 26 E CA 0.119 56.515 56.400 -0.007 0.000 0.924 26 E CB 1.023 30.719 29.700 -0.007 0.000 0.961 26 E HN 0.701 nan 8.360 nan 0.000 0.459 27 A N 5.399 128.214 122.820 -0.008 0.000 2.054 27 A HA -0.315 4.005 4.320 0.000 0.000 0.223 27 A C 1.989 179.567 177.584 -0.010 0.000 1.169 27 A CA 2.037 54.068 52.037 -0.009 0.000 0.655 27 A CB -0.673 18.322 19.000 -0.009 0.000 0.812 27 A HN 0.915 nan 8.150 nan 0.000 0.462 28 N N 0.089 118.783 118.700 -0.011 0.000 2.084 28 N HA -0.144 4.596 4.740 0.000 0.000 0.190 28 N C 1.699 177.203 175.510 -0.011 0.000 1.030 28 N CA 2.025 55.067 53.050 -0.014 0.000 0.849 28 N CB -0.172 38.306 38.487 -0.015 0.000 1.012 28 N HN 0.287 nan 8.380 nan 0.000 0.423 29 V N 2.078 121.987 119.914 -0.008 0.000 2.295 29 V HA -0.230 3.890 4.120 0.000 0.000 0.246 29 V C 2.643 178.733 176.094 -0.007 0.000 1.049 29 V CA 1.587 63.883 62.300 -0.006 0.000 1.024 29 V CB -0.539 31.280 31.823 -0.007 0.000 0.648 29 V HN 0.348 nan 8.190 nan 0.000 0.447 30 M N -0.303 119.292 119.600 -0.007 0.000 2.195 30 M HA -0.257 4.223 4.480 0.000 0.000 0.260 30 M C 2.248 178.546 176.300 -0.004 0.000 1.066 30 M CA 2.138 57.434 55.300 -0.006 0.000 1.089 30 M CB -0.547 32.049 32.600 -0.006 0.000 1.377 30 M HN 0.539 nan 8.290 nan 0.000 0.411 31 E N 1.313 121.510 120.200 -0.005 0.000 2.028 31 E HA -0.163 4.187 4.350 0.000 0.000 0.190 31 E C 1.882 178.481 176.600 -0.000 0.000 0.984 31 E CA 1.114 57.511 56.400 -0.004 0.000 0.800 31 E CB -0.037 29.658 29.700 -0.010 0.000 0.758 31 E HN 0.481 nan 8.360 nan 0.000 0.448 32 I N 1.290 121.859 120.570 -0.001 0.000 2.069 32 I HA -0.344 3.826 4.170 0.000 0.000 0.237 32 I C 2.635 178.756 176.117 0.008 0.000 1.053 32 I CA 1.307 62.611 61.300 0.006 0.000 1.311 32 I CB -0.424 37.580 38.000 0.006 0.000 1.030 32 I HN 0.230 nan 8.210 nan 0.000 0.398 33 L N 0.494 121.717 121.223 0.000 0.000 2.201 33 L HA -0.104 4.236 4.340 0.000 0.000 0.212 33 L C 2.656 179.527 176.870 0.002 0.000 1.105 33 L CA 1.175 56.012 54.840 -0.005 0.000 0.775 33 L CB -1.130 40.920 42.059 -0.015 0.000 0.913 33 L HN 0.380 nan 8.230 nan 0.000 0.440 34 G N 0.616 109.419 108.800 0.005 0.000 2.421 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 34 G C 1.564 176.476 174.900 0.019 0.000 1.171 34 G CA 0.620 45.725 45.100 0.009 0.000 0.775 34 G HN 0.243 nan 8.290 nan 0.000 0.543 35 I N 1.226 121.808 120.570 0.020 0.000 2.141 35 I HA -0.090 4.080 4.170 0.000 0.000 0.236 35 I C 3.351 179.494 176.117 0.043 0.000 1.071 35 I CA 0.881 62.198 61.300 0.029 0.000 1.345 35 I CB -0.550 37.466 38.000 0.027 0.000 1.066 35 I HN 0.235 nan 8.210 nan 0.000 0.406 36 A N 1.526 124.371 122.820 0.041 0.000 1.881 36 A HA -0.275 4.045 4.320 0.000 0.000 0.219 36 A C 2.316 179.948 177.584 0.079 0.000 1.215 36 A CA 2.231 54.300 52.037 0.054 0.000 0.648 36 A CB -1.244 17.771 19.000 0.025 0.000 0.832 36 A HN 0.441 nan 8.150 nan 0.000 0.455 37 I N -0.712 119.886 120.570 0.048 0.000 2.226 37 I HA -0.277 3.893 4.170 0.000 0.000 0.245 37 I C 2.458 178.645 176.117 0.116 0.000 1.100 37 I CA 1.816 63.157 61.300 0.068 0.000 1.374 37 I CB -0.551 37.462 38.000 0.021 0.000 1.057 37 I HN 0.523 nan 8.210 nan 0.000 0.413 38 N N 1.042 119.788 118.700 0.077 0.000 2.069 38 N HA -0.196 4.544 4.740 0.000 0.000 0.191 38 N C 1.949 177.508 175.510 0.081 0.000 1.031 38 N CA 1.425 54.516 53.050 0.069 0.000 0.852 38 N CB 0.023 38.537 38.487 0.045 0.000 1.018 38 N HN 0.040 nan 8.380 nan 0.000 0.423 39 R N -0.919 119.634 120.500 0.089 0.000 2.236 39 R HA -0.061 4.279 4.340 0.000 0.000 0.208 39 R C 1.403 177.770 176.300 0.112 0.000 1.036 39 R CA 0.412 56.561 56.100 0.082 0.000 1.001 39 R CB -0.526 29.817 30.300 0.071 0.000 0.896 39 R HN 0.493 nan 8.270 nan 0.000 0.464 40 Y N 1.196 121.513 120.300 0.028 0.000 2.201 40 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 40 Y C 1.561 177.488 175.900 0.045 0.000 1.119 40 Y CA 1.444 59.567 58.100 0.038 0.000 1.127 40 Y CB -0.182 38.300 38.460 0.037 0.000 1.019 40 Y HN 0.047 nan 8.280 nan 0.000 0.514 41 N N -0.357 118.476 118.700 0.221 0.000 2.443 41 N HA -0.113 4.627 4.740 0.000 0.000 0.184 41 N C 1.771 177.296 175.510 0.025 0.000 1.037 41 N CA 0.618 53.739 53.050 0.118 0.000 0.896 41 N CB -0.232 38.332 38.487 0.128 0.000 0.959 41 N HN 0.490 nan 8.380 nan 0.000 0.442 42 G N 0.530 109.342 108.800 0.021 0.000 2.426 42 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 42 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 42 G C 1.232 176.119 174.900 -0.022 0.000 1.156 42 G CA 0.113 45.215 45.100 0.003 0.000 0.802 42 G HN 0.149 nan 8.290 nan 0.000 0.534 43 L N 0.552 121.745 121.223 -0.050 0.000 2.607 43 L HA 0.237 4.577 4.340 0.000 0.000 0.228 43 L C 1.834 178.677 176.870 -0.045 0.000 1.123 43 L CA 0.435 55.245 54.840 -0.050 0.000 0.890 43 L CB 0.639 42.662 42.059 -0.060 0.000 1.103 43 L HN 0.124 nan 8.230 nan 0.000 0.468 44 T N -1.479 112.987 114.554 -0.147 0.000 2.992 44 T HA 0.137 4.487 4.350 0.000 0.000 0.255 44 T C 0.788 175.381 174.700 -0.179 0.000 0.938 44 T CA -0.264 61.725 62.100 -0.186 0.000 0.895 44 T CB 0.822 69.384 68.868 -0.510 0.000 1.221 44 T HN 0.015 nan 8.240 nan 0.000 0.512 45 L N 1.336 122.497 121.223 -0.102 0.000 4.496 45 L HA -0.158 4.182 4.340 0.000 0.000 0.419 45 L C 0.234 177.092 176.870 -0.019 0.000 1.139 45 L CA 0.843 55.651 54.840 -0.054 0.000 0.975 45 L CB -1.103 40.913 42.059 -0.071 0.000 2.099 45 L HN 0.227 nan 8.230 nan 0.000 0.818 46 R N -0.657 119.854 120.500 0.018 0.000 2.528 46 R HA 0.608 4.948 4.340 0.000 0.000 0.271 46 R C 0.916 177.285 176.300 0.115 0.000 1.056 46 R CA 0.184 56.340 56.100 0.094 0.000 1.117 46 R CB 0.714 31.135 30.300 0.202 0.000 1.085 46 R HN 0.249 nan 8.270 nan 0.000 0.530 47 G N 1.294 110.151 108.800 0.095 0.000 3.727 47 G HA2 0.304 4.264 3.960 0.000 0.000 0.301 47 G HA3 0.304 4.264 3.960 0.000 0.000 0.301 47 G C -0.255 174.683 174.900 0.064 0.000 1.128 47 G CA -0.342 44.801 45.100 0.071 0.000 1.545 47 G HN 0.225 nan 8.290 nan 0.000 0.555 48 V N 1.585 121.548 119.914 0.081 0.000 2.461 48 V HA 0.371 4.491 4.120 0.000 0.000 0.275 48 V C 0.552 176.654 176.094 0.013 0.000 1.047 48 V CA -0.195 62.123 62.300 0.030 0.000 0.955 48 V CB 1.219 33.040 31.823 -0.003 0.000 0.988 48 V HN 0.445 nan 8.190 nan 0.000 0.471 49 T N 5.422 119.972 114.554 -0.008 0.000 2.895 49 T HA 0.321 4.671 4.350 0.000 0.000 0.283 49 T C 0.981 175.668 174.700 -0.020 0.000 1.014 49 T CA -0.473 61.622 62.100 -0.008 0.000 1.037 49 T CB 1.709 70.572 68.868 -0.009 0.000 1.006 49 T HN 0.618 nan 8.240 nan 0.000 0.468 50 M N 0.826 120.417 119.600 -0.015 0.000 2.175 50 M HA 0.075 4.555 4.480 0.000 0.000 0.264 50 M C 0.975 177.261 176.300 -0.023 0.000 1.063 50 M CA 1.499 56.787 55.300 -0.020 0.000 1.119 50 M CB 0.150 32.743 32.600 -0.012 0.000 1.377 50 M HN 0.276 nan 8.290 nan 0.000 0.415 51 R N 0.897 121.385 120.500 -0.019 0.000 2.790 51 R HA 0.315 4.655 4.340 0.000 0.000 0.274 51 R C -2.619 173.666 176.300 -0.024 0.000 1.334 51 R CA -1.982 54.105 56.100 -0.021 0.000 1.543 51 R CB 0.251 30.541 30.300 -0.016 0.000 1.154 51 R HN 0.024 nan 8.270 nan 0.000 0.601 52 P HA 0.204 nan 4.420 nan 0.000 0.275 52 P C -0.045 177.234 177.300 -0.036 0.000 1.228 52 P CA -0.119 62.958 63.100 -0.038 0.000 0.786 52 P CB 1.610 33.279 31.700 -0.051 0.000 0.927 53 T N -3.147 111.386 114.554 -0.034 0.000 3.340 53 T HA 0.005 4.355 4.350 0.000 0.000 0.272 53 T C 1.593 176.274 174.700 -0.033 0.000 0.965 53 T CA 0.607 62.688 62.100 -0.031 0.000 1.040 53 T CB -0.907 67.948 68.868 -0.023 0.000 1.183 53 T HN 0.362 nan 8.240 nan 0.000 0.478 54 S N 2.430 118.112 115.700 -0.030 0.000 2.500 54 S HA 0.121 4.591 4.470 0.000 0.000 0.210 54 S C 1.469 176.046 174.600 -0.038 0.000 1.101 54 S CA 1.573 59.756 58.200 -0.028 0.000 1.272 54 S CB -0.631 62.556 63.200 -0.022 0.000 1.071 54 S HN 0.755 nan 8.310 nan 0.000 0.397 55 L N -1.888 119.307 121.223 -0.046 0.000 1.457 55 L HA 0.437 4.777 4.340 0.000 0.000 0.147 55 L C 1.728 178.552 176.870 -0.077 0.000 1.318 55 L CA 0.853 55.656 54.840 -0.062 0.000 1.241 55 L CB -1.007 41.026 42.059 -0.042 0.000 2.558 55 L HN 0.390 nan 8.230 nan 0.000 0.487 56 A N 0.160 122.950 122.820 -0.050 0.000 2.019 56 A HA -0.170 4.150 4.320 0.000 0.000 0.219 56 A C 1.899 179.437 177.584 -0.078 0.000 1.164 56 A CA 2.044 54.051 52.037 -0.050 0.000 0.644 56 A CB -0.539 18.457 19.000 -0.007 0.000 0.805 56 A HN 0.712 nan 8.150 nan 0.000 0.449 57 Q N -0.806 118.956 119.800 -0.065 0.000 2.123 57 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 57 Q C 2.313 178.252 176.000 -0.101 0.000 0.966 57 Q CA 1.135 56.900 55.803 -0.064 0.000 0.845 57 Q CB -0.119 28.593 28.738 -0.043 0.000 0.907 57 Q HN 0.619 nan 8.270 nan 0.000 0.439 58 R N 0.472 120.902 120.500 -0.117 0.000 2.075 58 R HA -0.056 4.284 4.340 0.000 0.000 0.232 58 R C 1.882 178.051 176.300 -0.219 0.000 1.126 58 R CA 1.136 57.152 56.100 -0.141 0.000 0.963 58 R CB -0.195 30.024 30.300 -0.135 0.000 0.858 58 R HN 0.273 nan 8.270 nan 0.000 0.435 59 N N 1.069 119.580 118.700 -0.315 0.000 2.058 59 N HA -0.188 4.552 4.740 0.000 0.000 0.191 59 N C 1.679 176.661 175.510 -0.880 0.000 1.037 59 N CA 1.244 53.902 53.050 -0.653 0.000 0.848 59 N CB -0.411 37.693 38.487 -0.638 0.000 1.021 59 N HN 0.154 nan 8.380 nan 0.000 0.422 60 E N 0.849 120.757 120.200 -0.486 0.000 2.114 60 E HA -0.175 4.175 4.350 0.000 0.000 0.199 60 E C 1.962 178.473 176.600 -0.148 0.000 1.008 60 E CA 1.122 57.398 56.400 -0.208 0.000 0.810 60 E CB -0.217 29.459 29.700 -0.040 0.000 0.739 60 E HN 0.354 nan 8.360 nan 0.000 0.456 61 M N -1.085 118.416 119.600 -0.165 0.000 2.132 61 M HA -0.129 4.351 4.480 0.000 0.000 0.263 61 M C 1.880 178.103 176.300 -0.128 0.000 1.065 61 M CA 1.442 56.657 55.300 -0.141 0.000 1.122 61 M CB -0.154 32.383 32.600 -0.105 0.000 1.365 61 M HN 0.243 nan 8.290 nan 0.000 0.411 62 F N 0.741 120.526 119.950 -0.275 0.000 2.134 62 F HA -0.221 4.306 4.527 0.000 0.000 0.299 62 F C 1.506 177.266 175.800 -0.067 0.000 1.097 62 F CA 1.604 59.481 58.000 -0.205 0.000 1.264 62 F CB -0.412 38.420 39.000 -0.279 0.000 1.001 62 F HN 0.114 nan 8.300 nan 0.000 0.479 63 F N 0.115 119.987 119.950 -0.129 0.000 2.202 63 F HA -0.244 4.283 4.527 0.000 0.000 0.301 63 F C 2.541 178.300 175.800 -0.068 0.000 1.082 63 F CA 1.368 59.284 58.000 -0.140 0.000 1.313 63 F CB -1.456 37.630 39.000 0.143 0.000 1.024 63 F HN 0.130 nan 8.300 nan 0.000 0.495 64 M N -0.766 118.862 119.600 0.046 0.000 2.067 64 M HA -0.232 4.248 4.480 0.000 0.000 0.260 64 M C 2.362 178.560 176.300 -0.170 0.000 1.069 64 M CA 1.965 57.160 55.300 -0.175 0.000 1.117 64 M CB -0.612 31.600 32.600 -0.648 0.000 1.334 64 M HN 0.162 nan 8.290 nan 0.000 0.407 65 C N 0.576 119.722 119.300 -0.256 0.000 2.413 65 C HA -0.170 4.290 4.460 0.000 0.000 0.277 65 C C 2.647 177.476 174.990 -0.267 0.000 1.265 65 C CA 0.955 59.816 59.018 -0.261 0.000 1.752 65 C CB -1.376 26.170 27.740 -0.324 0.000 1.998 65 C HN 0.715 nan 8.230 nan 0.000 0.489 66 L N 1.043 122.028 121.223 -0.397 0.000 2.027 66 L HA -0.087 4.253 4.340 0.000 0.000 0.206 66 L C 2.170 178.994 176.870 -0.078 0.000 1.074 66 L CA 2.057 56.705 54.840 -0.321 0.000 0.745 66 L CB -1.038 40.721 42.059 -0.500 0.000 0.898 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 D N -0.656 119.779 120.400 0.059 0.000 2.116 67 D HA -0.231 4.409 4.640 0.000 0.000 0.193 67 D C 2.172 178.529 176.300 0.095 0.000 0.998 67 D CA 2.014 56.121 54.000 0.178 0.000 0.836 67 D CB -0.032 40.956 40.800 0.314 0.000 0.951 67 D HN 0.420 nan 8.370 nan 0.000 0.449 68 M N -0.379 119.257 119.600 0.059 0.000 2.099 68 M HA -0.117 4.363 4.480 0.000 0.000 0.262 68 M C 2.320 178.618 176.300 -0.003 0.000 1.067 68 M CA 0.879 56.198 55.300 0.032 0.000 1.124 68 M CB -0.296 32.309 32.600 0.007 0.000 1.353 68 M HN 0.012 nan 8.290 nan 0.000 0.410 69 M N 1.234 120.816 119.600 -0.031 0.000 2.108 69 M HA -0.189 4.291 4.480 0.000 0.000 0.261 69 M C 1.921 178.208 176.300 -0.022 0.000 1.066 69 M CA 2.001 57.279 55.300 -0.036 0.000 1.107 69 M CB -0.614 31.952 32.600 -0.057 0.000 1.356 69 M HN 0.301 nan 8.290 nan 0.000 0.406 70 L N -0.799 120.418 121.223 -0.009 0.000 2.023 70 L HA -0.169 4.171 4.340 0.000 0.000 0.205 70 L C 2.451 179.320 176.870 -0.001 0.000 1.073 70 L CA 1.253 56.093 54.840 0.001 0.000 0.745 70 L CB -0.941 41.136 42.059 0.030 0.000 0.900 70 L HN 0.245 nan 8.230 nan 0.000 0.435 71 S N 0.188 115.892 115.700 0.006 0.000 2.374 71 S HA -0.233 4.237 4.470 0.000 0.000 0.227 71 S C 2.141 176.731 174.600 -0.015 0.000 1.037 71 S CA 1.415 59.612 58.200 -0.005 0.000 1.024 71 S CB -0.368 62.833 63.200 0.002 0.000 0.861 71 S HN 0.506 nan 8.310 nan 0.000 0.456 72 A N 0.932 123.742 122.820 -0.017 0.000 1.968 72 A HA 0.278 4.598 4.320 0.000 0.000 0.217 72 A C 2.191 179.756 177.584 -0.032 0.000 1.169 72 A CA 1.433 53.453 52.037 -0.028 0.000 0.638 72 A CB -0.664 18.318 19.000 -0.030 0.000 0.812 72 A HN 0.515 nan 8.150 nan 0.000 0.446 73 A N -1.736 121.067 122.820 -0.028 0.000 2.178 73 A HA 0.420 4.740 4.320 0.000 0.000 0.211 73 A C 1.684 179.252 177.584 -0.027 0.000 1.157 73 A CA 1.149 53.167 52.037 -0.031 0.000 0.780 73 A CB -0.763 18.218 19.000 -0.031 0.000 0.828 73 A HN 1.883 nan 8.150 nan 0.000 0.476 74 G N -0.515 108.271 108.800 -0.023 0.000 2.248 74 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 74 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 74 G C -0.138 174.751 174.900 -0.017 0.000 1.082 74 G CA 0.352 45.439 45.100 -0.021 0.000 0.863 74 G HN 0.471 nan 8.290 nan 0.000 0.495 75 I N -0.073 120.489 120.570 -0.013 0.000 2.493 75 I HA 0.386 4.556 4.170 0.000 0.000 0.298 75 I C 0.252 176.369 176.117 0.000 0.000 0.998 75 I CA -0.886 60.409 61.300 -0.009 0.000 1.137 75 I CB 2.123 40.116 38.000 -0.013 0.000 1.310 75 I HN 0.193 nan 8.210 nan 0.000 0.445 76 N N 4.881 123.582 118.700 0.001 0.000 2.746 76 N HA 0.180 4.920 4.740 0.000 0.000 0.250 76 N C 0.740 176.258 175.510 0.014 0.000 1.146 76 N CA -0.264 52.790 53.050 0.007 0.000 0.828 76 N CB 1.408 39.894 38.487 -0.003 0.000 1.158 76 N HN 0.580 nan 8.380 nan 0.000 0.519 77 V N 1.181 121.113 119.914 0.030 0.000 2.594 77 V HA 0.180 4.300 4.120 0.000 0.000 0.253 77 V C 1.299 177.416 176.094 0.040 0.000 1.069 77 V CA 1.368 63.689 62.300 0.035 0.000 1.082 77 V CB -1.508 30.348 31.823 0.056 0.000 0.680 77 V HN 0.746 nan 8.190 nan 0.000 0.469 78 G N 1.176 109.999 108.800 0.038 0.000 2.584 78 G HA2 -0.176 3.784 3.960 0.000 0.000 0.229 78 G HA3 -0.176 3.784 3.960 0.000 0.000 0.229 78 G C -2.239 172.691 174.900 0.050 0.000 1.320 78 G CA -0.153 44.965 45.100 0.029 0.000 0.891 78 G HN 0.704 nan 8.290 nan 0.000 0.573 79 P HA 0.342 nan 4.420 nan 0.000 0.260 79 P C 0.918 178.343 177.300 0.207 0.000 1.651 79 P CA 0.184 63.347 63.100 0.105 0.000 1.139 79 P CB -0.640 31.104 31.700 0.074 0.000 1.756 80 I N -0.597 120.089 120.570 0.194 0.000 4.018 80 I HA 0.338 4.508 4.170 0.000 0.000 0.337 80 I C 0.179 176.344 176.117 0.080 0.000 1.327 80 I CA -0.285 61.136 61.300 0.201 0.000 1.100 80 I CB 0.438 38.513 38.000 0.125 0.000 1.025 80 I HN 0.098 nan 8.210 nan 0.000 0.396 81 S N 1.462 117.153 115.700 -0.015 0.000 2.533 81 S HA 0.514 4.984 4.470 0.000 0.000 0.271 81 S C -2.341 172.133 174.600 -0.210 0.000 1.143 81 S CA -0.803 57.248 58.200 -0.248 0.000 0.891 81 S CB 1.915 65.158 63.200 0.072 0.000 1.105 81 S HN 0.021 nan 8.310 nan 0.000 0.468 82 P HA 0.186 nan 4.420 nan 0.000 0.235 82 P C 0.039 177.346 177.300 0.011 0.000 1.177 82 P CA 0.570 63.653 63.100 -0.028 0.000 0.785 82 P CB 0.243 31.953 31.700 0.017 0.000 0.885 83 D N -1.617 118.797 120.400 0.025 0.000 2.380 83 D HA 0.001 4.641 4.640 0.000 0.000 0.212 83 D C 0.245 176.508 176.300 -0.062 0.000 1.021 83 D CA 0.414 54.453 54.000 0.065 0.000 0.884 83 D CB -0.036 40.887 40.800 0.206 0.000 1.001 83 D HN 0.211 nan 8.370 nan 0.000 0.506 84 Y N 1.535 121.634 120.300 -0.335 0.000 2.331 84 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 84 Y C -0.871 174.855 175.900 -0.290 0.000 0.992 84 Y CA -0.360 57.386 58.100 -0.590 0.000 1.121 84 Y CB 1.569 39.465 38.460 -0.940 0.000 1.184 84 Y HN -0.378 nan 8.280 nan 0.000 0.469 85 T N 6.917 120.940 114.554 -0.884 0.000 2.864 85 T HA 0.127 4.477 4.350 0.000 0.000 0.310 85 T C -0.721 173.416 174.700 -0.938 0.000 1.040 85 T CA -0.653 61.039 62.100 -0.680 0.000 0.977 85 T CB 0.709 69.379 68.868 -0.329 0.000 0.976 85 T HN 0.697 nan 8.240 nan 0.000 0.459 86 Q N 3.411 122.632 119.800 -0.966 0.000 2.283 86 Q HA -0.023 4.317 4.340 0.000 0.000 0.269 86 Q C -0.255 175.649 176.000 -0.159 0.000 1.187 86 Q CA 0.162 55.651 55.803 -0.524 0.000 0.922 86 Q CB 0.152 28.823 28.738 -0.111 0.000 1.323 86 Q HN 0.689 nan 8.270 nan 0.000 0.432 87 H N 6.387 125.338 119.070 -0.198 0.000 2.934 87 H HA 0.042 4.598 4.556 0.000 0.000 0.273 87 H C 0.774 176.059 175.328 -0.072 0.000 1.121 87 H CA -0.749 55.221 56.048 -0.130 0.000 1.451 87 H CB 0.810 30.491 29.762 -0.137 0.000 1.469 87 H HN 0.744 nan 8.280 nan 0.000 0.476 88 M N 3.701 123.171 119.600 -0.217 0.000 2.346 88 M HA -0.110 4.370 4.480 0.000 0.000 0.263 88 M C 2.187 178.309 176.300 -0.296 0.000 1.064 88 M CA 0.793 55.971 55.300 -0.205 0.000 1.083 88 M CB -1.178 31.341 32.600 -0.134 0.000 1.399 88 M HN 0.673 nan 8.290 nan 0.000 0.435 89 A N -0.190 122.269 122.820 -0.602 0.000 2.248 89 A HA -0.063 4.257 4.320 0.000 0.000 0.210 89 A C 2.125 179.555 177.584 -0.257 0.000 1.174 89 A CA 1.407 53.171 52.037 -0.454 0.000 0.750 89 A CB -1.010 17.629 19.000 -0.603 0.000 0.780 89 A HN 0.483 nan 8.150 nan 0.000 0.478 90 T N 0.244 114.684 114.554 -0.190 0.000 2.803 90 T HA -0.187 4.163 4.350 0.000 0.000 0.269 90 T C 1.745 176.439 174.700 -0.010 0.000 1.052 90 T CA 1.527 63.608 62.100 -0.031 0.000 1.136 90 T CB -0.352 68.563 68.868 0.079 0.000 0.864 90 T HN 0.501 nan 8.240 nan 0.000 0.467 91 I N 1.884 122.429 120.570 -0.043 0.000 2.264 91 I HA -0.067 4.103 4.170 0.000 0.000 0.248 91 I C 2.453 178.553 176.117 -0.028 0.000 1.111 91 I CA 1.343 62.624 61.300 -0.031 0.000 1.382 91 I CB -0.861 37.113 38.000 -0.044 0.000 1.060 91 I HN 0.241 nan 8.210 nan 0.000 0.418 92 G N -0.464 108.308 108.800 -0.047 0.000 2.432 92 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 92 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 92 G C 1.595 176.489 174.900 -0.010 0.000 1.135 92 G CA 1.124 46.203 45.100 -0.035 0.000 0.767 92 G HN 0.391 nan 8.290 nan 0.000 0.550 93 V N 0.489 120.405 119.914 0.004 0.000 2.379 93 V HA -0.006 4.114 4.120 0.000 0.000 0.245 93 V C 2.527 178.652 176.094 0.052 0.000 1.044 93 V CA 0.798 63.125 62.300 0.045 0.000 1.036 93 V CB -0.356 31.531 31.823 0.107 0.000 0.664 93 V HN 0.215 nan 8.190 nan 0.000 0.453 94 L N 0.408 121.656 121.223 0.042 0.000 2.622 94 L HA 0.116 4.456 4.340 0.000 0.000 0.233 94 L C 2.065 178.943 176.870 0.014 0.000 1.156 94 L CA 1.505 56.363 54.840 0.030 0.000 0.866 94 L CB -1.000 41.069 42.059 0.016 0.000 0.980 94 L HN 0.319 nan 8.230 nan 0.000 0.448 95 A N -2.570 120.257 122.820 0.012 0.000 2.343 95 A HA 0.165 4.485 4.320 0.000 0.000 0.223 95 A C 1.049 178.645 177.584 0.020 0.000 1.214 95 A CA -0.056 51.985 52.037 0.006 0.000 0.900 95 A CB -0.291 18.707 19.000 -0.005 0.000 0.942 95 A HN 0.253 nan 8.150 nan 0.000 0.507 96 T N 3.552 118.124 114.554 0.030 0.000 2.761 96 T HA 0.178 4.528 4.350 0.000 0.000 0.287 96 T C -1.401 173.329 174.700 0.050 0.000 0.931 96 T CA -0.495 61.626 62.100 0.036 0.000 1.164 96 T CB 0.918 69.810 68.868 0.040 0.000 0.876 96 T HN 0.289 nan 8.240 nan 0.000 0.534 97 P HA -0.068 nan 4.420 nan 0.000 0.222 97 P C 0.876 178.214 177.300 0.062 0.000 1.147 97 P CA 0.849 63.988 63.100 0.064 0.000 0.790 97 P CB 0.395 32.124 31.700 0.049 0.000 0.780 98 E N -0.137 120.091 120.200 0.046 0.000 2.409 98 E HA 0.011 4.361 4.350 0.000 0.000 0.198 98 E C 0.834 177.459 176.600 0.042 0.000 1.024 98 E CA 0.373 56.795 56.400 0.036 0.000 0.861 98 E CB -0.589 29.128 29.700 0.029 0.000 0.788 98 E HN 0.392 nan 8.360 nan 0.000 0.521 99 I N 3.231 123.839 120.570 0.063 0.000 2.312 99 I HA 0.164 4.334 4.170 0.000 0.000 0.291 99 I C -2.039 174.145 176.117 0.111 0.000 1.031 99 I CA -2.092 59.254 61.300 0.075 0.000 1.293 99 I CB 0.799 38.849 38.000 0.083 0.000 1.403 99 I HN -0.112 nan 8.210 nan 0.000 0.484 100 P HA 0.332 nan 4.420 nan 0.000 0.279 100 P C -1.177 176.177 177.300 0.090 0.000 1.252 100 P CA -0.253 62.850 63.100 0.005 0.000 0.811 100 P CB 1.092 32.746 31.700 -0.076 0.000 1.035 101 F N -2.092 117.861 119.950 0.005 0.000 2.563 101 F HA 0.601 5.128 4.527 0.000 0.000 0.316 101 F C 0.265 176.068 175.800 0.006 0.000 1.076 101 F CA -1.175 56.829 58.000 0.005 0.000 0.921 101 F CB 0.418 39.422 39.000 0.007 0.000 1.209 101 F HN 0.267 nan 8.300 nan 0.000 0.462 102 T N -1.575 113.055 114.554 0.127 0.000 2.900 102 T HA 0.166 4.516 4.350 0.000 0.000 0.307 102 T C 0.911 175.666 174.700 0.093 0.000 1.065 102 T CA 0.056 62.184 62.100 0.048 0.000 1.105 102 T CB 0.973 69.877 68.868 0.060 0.000 0.979 102 T HN 0.767 nan 8.240 nan 0.000 0.544 103 T N 1.713 116.281 114.554 0.023 0.000 2.720 103 T HA -0.104 4.246 4.350 0.000 0.000 0.268 103 T C 1.773 176.526 174.700 0.088 0.000 1.037 103 T CA 1.744 63.872 62.100 0.046 0.000 1.144 103 T CB -0.369 68.504 68.868 0.009 0.000 0.864 103 T HN 0.743 nan 8.240 nan 0.000 0.444 104 E N 1.552 121.796 120.200 0.072 0.000 2.077 104 E HA 0.013 4.363 4.350 0.000 0.000 0.193 104 E C 2.423 179.084 176.600 0.102 0.000 0.989 104 E CA 1.185 57.629 56.400 0.073 0.000 0.800 104 E CB -0.619 29.115 29.700 0.057 0.000 0.746 104 E HN 0.508 nan 8.360 nan 0.000 0.452 105 A N 0.925 123.823 122.820 0.130 0.000 1.933 105 A HA -0.074 4.246 4.320 0.000 0.000 0.218 105 A C 2.329 179.996 177.584 0.137 0.000 1.175 105 A CA 1.850 53.969 52.037 0.136 0.000 0.628 105 A CB -0.807 18.292 19.000 0.165 0.000 0.814 105 A HN 0.282 nan 8.150 nan 0.000 0.444 106 A N 0.481 123.438 122.820 0.228 0.000 1.845 106 A HA -0.199 4.121 4.320 0.000 0.000 0.215 106 A C 1.928 179.578 177.584 0.111 0.000 1.195 106 A CA 1.537 53.697 52.037 0.205 0.000 0.616 106 A CB -0.797 18.436 19.000 0.388 0.000 0.832 106 A HN 0.633 nan 8.150 nan 0.000 0.443 107 N N -0.603 118.160 118.700 0.106 0.000 2.272 107 N HA -0.174 4.566 4.740 0.000 0.000 0.185 107 N C 1.722 177.280 175.510 0.079 0.000 1.014 107 N CA 1.411 54.504 53.050 0.072 0.000 0.870 107 N CB -0.102 38.416 38.487 0.052 0.000 0.975 107 N HN 0.676 nan 8.380 nan 0.000 0.433 108 E N 0.682 120.946 120.200 0.106 0.000 2.016 108 E HA -0.061 4.289 4.350 0.000 0.000 0.190 108 E C 1.996 178.695 176.600 0.165 0.000 0.985 108 E CA 0.632 57.137 56.400 0.174 0.000 0.802 108 E CB 0.173 29.972 29.700 0.166 0.000 0.762 108 E HN 0.159 nan 8.360 nan 0.000 0.448 109 I N 1.034 121.649 120.570 0.074 0.000 2.286 109 I HA -0.199 3.971 4.170 0.000 0.000 0.248 109 I C 2.401 178.534 176.117 0.027 0.000 1.115 109 I CA 1.098 62.411 61.300 0.022 0.000 1.392 109 I CB -1.525 36.449 38.000 -0.043 0.000 1.065 109 I HN 0.084 nan 8.210 nan 0.000 0.418 110 A N 0.749 123.590 122.820 0.035 0.000 1.972 110 A HA -0.223 4.097 4.320 0.000 0.000 0.219 110 A C 2.448 180.056 177.584 0.040 0.000 1.169 110 A CA 1.658 53.712 52.037 0.028 0.000 0.635 110 A CB -0.462 18.557 19.000 0.033 0.000 0.810 110 A HN 0.289 nan 8.150 nan 0.000 0.446 111 R N -0.142 120.405 120.500 0.077 0.000 2.057 111 R HA -0.025 4.315 4.340 0.000 0.000 0.229 111 R C 1.900 178.276 176.300 0.126 0.000 1.136 111 R CA 1.942 58.098 56.100 0.093 0.000 0.952 111 R CB -1.136 29.225 30.300 0.103 0.000 0.848 111 R HN 0.218 nan 8.270 nan 0.000 0.430 112 V N 0.364 120.378 119.914 0.167 0.000 2.231 112 V HA -0.307 3.813 4.120 0.000 0.000 0.248 112 V C 2.072 178.174 176.094 0.013 0.000 1.054 112 V CA 2.579 64.929 62.300 0.083 0.000 1.015 112 V CB -0.927 30.889 31.823 -0.011 0.000 0.638 112 V HN 0.478 nan 8.190 nan 0.000 0.444 113 T N 0.008 114.560 114.554 -0.004 0.000 2.881 113 T HA -0.068 4.282 4.350 0.000 0.000 0.270 113 T C 1.821 176.501 174.700 -0.033 0.000 1.068 113 T CA 1.269 63.351 62.100 -0.029 0.000 1.131 113 T CB -0.586 68.264 68.868 -0.031 0.000 0.871 113 T HN 0.647 nan 8.240 nan 0.000 0.479 114 G N 2.421 111.215 108.800 -0.011 0.000 2.524 114 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 114 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 114 G C 1.446 176.322 174.900 -0.039 0.000 1.239 114 G CA 1.266 46.356 45.100 -0.016 0.000 0.798 114 G HN 0.662 nan 8.290 nan 0.000 0.557 115 E N -0.496 119.688 120.200 -0.027 0.000 2.208 115 E HA 0.008 4.358 4.350 0.000 0.000 0.193 115 E C 2.139 178.665 176.600 -0.123 0.000 0.988 115 E CA 1.486 57.853 56.400 -0.055 0.000 0.828 115 E CB -0.933 28.760 29.700 -0.012 0.000 0.763 115 E HN 0.253 nan 8.360 nan 0.000 0.478 116 T N -0.068 114.422 114.554 -0.106 0.000 2.833 116 T HA -0.136 4.214 4.350 0.000 0.000 0.269 116 T C 1.787 176.337 174.700 -0.250 0.000 1.054 116 T CA 1.712 63.722 62.100 -0.151 0.000 1.135 116 T CB -0.448 68.362 68.868 -0.097 0.000 0.869 116 T HN 0.476 nan 8.240 nan 0.000 0.466 117 S N -0.964 114.603 115.700 -0.223 0.000 2.496 117 S HA 0.148 4.618 4.470 0.000 0.000 0.224 117 S C 1.014 175.358 174.600 -0.427 0.000 0.996 117 S CA 0.140 58.182 58.200 -0.264 0.000 0.927 117 S CB 0.059 63.176 63.200 -0.138 0.000 0.774 117 S HN 0.390 nan 8.310 nan 0.000 0.524 118 T N 0.088 114.385 114.554 -0.429 0.000 2.864 118 T HA 0.532 4.882 4.350 0.000 0.000 0.289 118 T C -1.599 172.819 174.700 -0.470 0.000 1.082 118 T CA -0.940 60.909 62.100 -0.418 0.000 1.009 118 T CB 0.936 69.775 68.868 -0.049 0.000 1.234 118 T HN 0.414 nan 8.240 nan 0.000 0.526 119 W N 0.031 121.337 121.300 0.009 0.000 2.594 119 W HA 0.681 5.341 4.660 -0.000 0.000 0.365 119 W C 0.347 176.871 176.519 0.008 0.000 1.196 119 W CA -0.825 56.525 57.345 0.008 0.000 1.258 119 W CB 1.393 30.855 29.460 0.004 0.000 1.405 119 W HN 1.002 nan 8.180 nan 0.000 0.640 120 G N 1.094 110.042 108.800 0.247 0.000 2.556 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 120 G C -3.087 171.877 174.900 0.108 0.000 1.516 120 G CA -0.961 44.223 45.100 0.140 0.000 0.824 120 G HN 0.048 nan 8.290 nan 0.000 0.535 121 P HA 0.467 nan 4.420 nan 0.000 0.271 121 P C -0.254 177.076 177.300 0.049 0.000 1.226 121 P CA 0.185 63.325 63.100 0.068 0.000 0.765 121 P CB 1.560 33.304 31.700 0.074 0.000 0.835 122 A N 3.882 126.720 122.820 0.029 0.000 2.413 122 A HA 0.432 4.752 4.320 0.000 0.000 0.307 122 A C 1.176 178.744 177.584 -0.028 0.000 1.087 122 A CA -0.847 51.188 52.037 -0.004 0.000 0.750 122 A CB 1.300 20.290 19.000 -0.016 0.000 1.296 122 A HN 0.432 nan 8.150 nan 0.000 0.423 123 R N 0.130 120.605 120.500 -0.042 0.000 2.237 123 R HA -0.041 4.299 4.340 0.000 0.000 0.219 123 R C -0.439 175.802 176.300 -0.098 0.000 1.080 123 R CA 0.746 56.823 56.100 -0.038 0.000 0.995 123 R CB -0.122 30.091 30.300 -0.144 0.000 0.875 123 R HN 0.765 nan 8.270 nan 0.000 0.462 124 Q N -1.126 118.566 119.800 -0.180 0.000 3.072 124 Q HA -0.130 4.210 4.340 0.000 0.000 0.063 124 Q C -1.875 174.023 176.000 -0.171 0.000 1.624 124 Q CA 0.570 56.218 55.803 -0.257 0.000 0.332 124 Q CB -0.617 27.738 28.738 -0.638 0.000 0.594 124 Q HN 0.258 nan 8.270 nan 0.000 0.321 125 P HA -0.152 nan 4.420 nan 0.000 0.216 125 P C 0.220 177.358 177.300 -0.271 0.000 1.153 125 P CA 1.631 64.500 63.100 -0.385 0.000 0.848 125 P CB 0.131 31.399 31.700 -0.721 0.000 0.787 126 Y N 0.081 120.475 120.300 0.157 0.000 2.518 126 Y HA 0.581 5.131 4.550 0.000 0.000 0.332 126 Y C 1.775 177.841 175.900 0.277 0.000 1.276 126 Y CA -1.153 57.057 58.100 0.183 0.000 1.418 126 Y CB -0.725 37.829 38.460 0.157 0.000 1.527 126 Y HN -0.152 nan 8.280 nan 0.000 0.549 127 G N -0.646 108.409 108.800 0.426 0.000 2.539 127 G HA2 0.153 4.113 3.960 0.000 0.000 0.258 127 G HA3 0.153 4.113 3.960 0.000 0.000 0.258 127 G C 0.159 175.232 174.900 0.289 0.000 1.202 127 G CA -0.324 44.991 45.100 0.358 0.000 0.851 127 G HN 0.663 nan 8.290 nan 0.000 0.556 128 F N 0.545 120.488 119.950 -0.012 0.000 2.084 128 F HA 0.091 4.618 4.527 0.000 0.000 0.296 128 F C 1.472 177.029 175.800 -0.406 0.000 1.111 128 F CA 1.020 58.738 58.000 -0.470 0.000 1.224 128 F CB 0.013 38.586 39.000 -0.712 0.000 0.991 128 F HN 0.275 nan 8.300 nan 0.000 0.471 129 F N 0.743 120.818 119.950 0.209 0.000 2.954 129 F HA 0.173 4.700 4.527 0.000 0.000 0.300 129 F C 1.089 176.927 175.800 0.063 0.000 1.206 129 F CA -0.221 57.843 58.000 0.107 0.000 1.345 129 F CB -0.260 38.818 39.000 0.129 0.000 1.206 129 F HN 0.000 nan 8.300 nan 0.000 0.537 130 L N 0.183 121.489 121.223 0.137 0.000 2.162 130 L HA 0.089 4.429 4.340 0.000 0.000 0.205 130 L C 1.439 178.356 176.870 0.079 0.000 1.086 130 L CA 1.647 56.556 54.840 0.116 0.000 0.778 130 L CB -0.137 41.991 42.059 0.114 0.000 0.928 130 L HN 0.139 nan 8.230 nan 0.000 0.446 131 E N 0.515 120.748 120.200 0.056 0.000 2.320 131 E HA 0.108 4.458 4.350 0.000 0.000 0.234 131 E C -0.293 176.342 176.600 0.059 0.000 1.290 131 E CA 0.008 56.434 56.400 0.045 0.000 1.545 131 E CB -0.297 29.417 29.700 0.024 0.000 1.379 131 E HN 0.453 nan 8.360 nan 0.000 0.437 132 T N -2.841 111.767 114.554 0.090 0.000 2.829 132 T HA 0.255 4.605 4.350 0.000 0.000 0.282 132 T C 0.887 175.619 174.700 0.053 0.000 0.990 132 T CA -0.788 61.368 62.100 0.094 0.000 1.028 132 T CB 2.122 71.075 68.868 0.141 0.000 0.951 132 T HN 0.010 nan 8.240 nan 0.000 0.460 133 E N 1.446 121.668 120.200 0.038 0.000 2.112 133 E HA -0.007 4.343 4.350 0.000 0.000 0.190 133 E C 0.330 176.928 176.600 -0.004 0.000 0.979 133 E CA 0.837 57.246 56.400 0.015 0.000 0.814 133 E CB 0.288 29.994 29.700 0.011 0.000 0.762 133 E HN 0.745 nan 8.360 nan 0.000 0.460 134 E N 0.058 120.260 120.200 0.003 0.000 2.235 134 E HA 0.395 4.745 4.350 0.000 0.000 0.265 134 E C -0.621 175.979 176.600 -0.001 0.000 0.940 134 E CA -0.401 55.979 56.400 -0.033 0.000 0.819 134 E CB 2.304 31.988 29.700 -0.027 0.000 1.206 134 E HN -0.175 nan 8.360 nan 0.000 0.409 135 T N 0.921 115.432 114.554 -0.072 0.000 2.932 135 T HA 0.562 4.912 4.350 0.000 0.000 0.318 135 T C -1.820 172.816 174.700 -0.106 0.000 1.265 135 T CA -0.594 61.513 62.100 0.012 0.000 1.036 135 T CB 0.487 69.348 68.868 -0.011 0.000 1.209 135 T HN 0.273 nan 8.240 nan 0.000 0.484 136 F N 1.756 121.609 119.950 -0.162 0.000 2.541 136 F HA 0.562 5.089 4.527 0.000 0.000 0.331 136 F C 0.603 176.345 175.800 -0.097 0.000 1.057 136 F CA -0.986 56.914 58.000 -0.166 0.000 0.975 136 F CB 1.563 40.417 39.000 -0.244 0.000 1.246 136 F HN 0.528 nan 8.300 nan 0.000 0.484 137 Q N 4.516 124.377 119.800 0.102 0.000 2.271 137 Q HA 0.173 4.513 4.340 0.000 0.000 0.273 137 Q C -2.408 173.649 176.000 0.095 0.000 1.051 137 Q CA -1.752 54.098 55.803 0.077 0.000 0.901 137 Q CB 0.767 29.550 28.738 0.074 0.000 1.174 137 Q HN 0.155 nan 8.270 nan 0.000 0.385 138 P HA 0.032 nan 4.420 nan 0.000 0.270 138 P C 0.202 177.555 177.300 0.088 0.000 1.242 138 P CA 0.970 64.109 63.100 0.064 0.000 0.768 138 P CB 0.562 32.295 31.700 0.054 0.000 0.820 139 G N 2.791 111.649 108.800 0.096 0.000 2.176 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 139 G C 0.179 175.218 174.900 0.231 0.000 0.986 139 G CA -0.226 44.966 45.100 0.153 0.000 0.643 139 G HN 0.734 nan 8.290 nan 0.000 0.522 140 R N 0.299 120.920 120.500 0.201 0.000 2.346 140 R HA 0.480 4.820 4.340 0.000 0.000 0.311 140 R C 0.428 176.916 176.300 0.314 0.000 0.983 140 R CA -0.991 55.277 56.100 0.279 0.000 0.880 140 R CB 0.485 30.922 30.300 0.229 0.000 1.100 140 R HN 0.253 nan 8.270 nan 0.000 0.453 141 W N 6.809 128.248 121.300 0.230 0.000 2.181 141 W HA 0.202 4.862 4.660 0.000 0.000 0.335 141 W C -1.693 174.972 176.519 0.243 0.000 1.310 141 W CA 0.035 57.489 57.345 0.182 0.000 1.226 141 W CB 0.551 30.166 29.460 0.257 0.000 1.155 141 W HN 0.563 nan 8.180 nan 0.000 0.565 142 F N 7.939 127.571 119.950 -0.529 0.000 2.623 142 F HA 0.356 4.883 4.527 0.000 0.000 0.323 142 F C -1.678 173.762 175.800 -0.600 0.000 1.158 142 F CA -1.023 56.782 58.000 -0.324 0.000 1.030 142 F CB 1.281 40.204 39.000 -0.128 0.000 1.280 142 F HN 0.157 nan 8.300 nan 0.000 0.474 143 M N 7.014 125.992 119.600 -1.036 0.000 2.035 143 M HA 0.438 4.918 4.480 0.000 0.000 0.286 143 M C -0.865 174.978 176.300 -0.761 0.000 0.907 143 M CA -0.457 54.404 55.300 -0.732 0.000 0.935 143 M CB 1.114 33.544 32.600 -0.283 0.000 1.557 143 M HN 0.635 nan 8.290 nan 0.000 0.426 144 R N 2.933 123.063 120.500 -0.618 0.000 2.522 144 R HA 0.537 4.877 4.340 0.000 0.000 0.284 144 R C -0.176 176.009 176.300 -0.192 0.000 1.032 144 R CA 0.357 56.264 56.100 -0.322 0.000 1.049 144 R CB 0.497 30.765 30.300 -0.052 0.000 0.956 144 R HN 0.892 nan 8.270 nan 0.000 0.422 145 A N 3.727 126.471 122.820 -0.126 0.000 2.598 145 A HA 0.244 4.564 4.320 0.000 0.000 0.239 145 A C 1.303 178.859 177.584 -0.048 0.000 1.032 145 A CA 0.916 52.911 52.037 -0.070 0.000 0.760 145 A CB -0.466 18.514 19.000 -0.033 0.000 0.946 145 A HN 1.457 nan 8.150 nan 0.000 0.512 146 A N 1.340 124.138 122.820 -0.038 0.000 3.383 146 A HA -0.198 4.122 4.320 0.000 0.000 0.264 146 A C 0.508 178.074 177.584 -0.030 0.000 1.154 146 A CA 1.809 53.831 52.037 -0.025 0.000 1.179 146 A CB -2.307 16.684 19.000 -0.016 0.000 1.133 146 A HN 0.997 nan 8.150 nan 0.000 0.933 147 Q N -1.815 117.955 119.800 -0.051 0.000 2.215 147 Q HA 0.713 5.053 4.340 0.000 0.000 0.256 147 Q C 0.992 176.958 176.000 -0.056 0.000 0.972 147 Q CA 0.060 55.829 55.803 -0.058 0.000 0.889 147 Q CB 1.569 30.259 28.738 -0.081 0.000 1.281 147 Q HN 0.926 nan 8.270 nan 0.000 0.456 148 A N 0.295 123.084 122.820 -0.051 0.000 2.324 148 A HA 0.568 4.888 4.320 0.000 0.000 0.220 148 A C 0.107 177.647 177.584 -0.073 0.000 1.209 148 A CA 0.436 52.452 52.037 -0.035 0.000 0.918 148 A CB 0.663 19.654 19.000 -0.015 0.000 0.959 148 A HN 0.552 nan 8.150 nan 0.000 0.507 149 A N -0.412 122.338 122.820 -0.116 0.000 2.429 149 A HA 0.632 4.952 4.320 0.000 0.000 0.289 149 A C -0.724 176.747 177.584 -0.189 0.000 1.043 149 A CA -0.215 51.722 52.037 -0.167 0.000 0.722 149 A CB 0.885 19.797 19.000 -0.147 0.000 1.243 149 A HN 0.065 nan 8.150 nan 0.000 0.415 150 T N 2.100 116.498 114.554 -0.260 0.000 2.906 150 T HA 0.614 4.964 4.350 0.000 0.000 0.302 150 T C 0.081 174.622 174.700 -0.265 0.000 1.002 150 T CA 0.098 62.056 62.100 -0.236 0.000 0.988 150 T CB 1.318 70.043 68.868 -0.239 0.000 0.972 150 T HN 1.291 nan 8.240 nan 0.000 0.447 151 A N 2.920 125.600 122.820 -0.234 0.000 2.354 151 A HA 0.776 5.096 4.320 0.000 0.000 0.269 151 A C -0.238 177.127 177.584 -0.364 0.000 1.109 151 A CA -0.442 51.430 52.037 -0.275 0.000 0.800 151 A CB 0.574 19.438 19.000 -0.226 0.000 1.045 151 A HN 0.700 nan 8.150 nan 0.000 0.489 152 V N 3.361 123.001 119.914 -0.457 0.000 2.817 152 V HA 0.385 4.505 4.120 0.000 0.000 0.303 152 V C -0.155 175.599 176.094 -0.566 0.000 1.151 152 V CA -0.395 61.508 62.300 -0.663 0.000 0.929 152 V CB 2.101 33.289 31.823 -1.058 0.000 1.030 152 V HN 1.410 nan 8.190 nan 0.000 0.427 153 V N 5.144 124.738 119.914 -0.533 0.000 2.843 153 V HA 0.344 4.464 4.120 0.000 0.000 0.305 153 V C 0.787 176.763 176.094 -0.196 0.000 1.065 153 V CA 0.983 63.002 62.300 -0.467 0.000 1.116 153 V CB 0.998 32.529 31.823 -0.486 0.000 0.968 153 V HN 1.533 nan 8.190 nan 0.000 0.487 154 C N 2.405 121.616 119.300 -0.148 0.000 3.935 154 C HA 0.855 5.315 4.460 0.000 0.000 0.301 154 C C 0.678 175.670 174.990 0.004 0.000 1.874 154 C CA 0.030 59.034 59.018 -0.024 0.000 1.723 154 C CB -1.097 26.630 27.740 -0.022 0.000 3.192 154 C HN 1.742 nan 8.230 nan 0.000 0.577 155 G N 0.493 109.294 108.800 0.002 0.000 2.441 155 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 155 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 155 G C -2.879 172.099 174.900 0.130 0.000 1.393 155 G CA -0.453 44.685 45.100 0.064 0.000 0.796 155 G HN -0.208 nan 8.290 nan 0.000 0.494 156 P HA 0.096 nan 4.420 nan 0.000 0.222 156 P C 0.242 177.737 177.300 0.324 0.000 1.147 156 P CA 1.601 64.834 63.100 0.222 0.000 0.790 156 P CB 0.273 32.074 31.700 0.169 0.000 0.780 157 D N -2.879 117.703 120.400 0.302 0.000 2.865 157 D HA 0.302 4.942 4.640 0.000 0.000 0.347 157 D C -0.279 176.199 176.300 0.297 0.000 1.498 157 D CA -0.154 54.057 54.000 0.352 0.000 0.787 157 D CB -0.286 40.681 40.800 0.279 0.000 1.190 157 D HN -0.011 nan 8.370 nan 0.000 0.445 158 M N 1.410 121.156 119.600 0.243 0.000 2.413 158 M HA 0.575 5.055 4.480 0.000 0.000 0.287 158 M C -2.047 174.196 176.300 -0.094 0.000 1.186 158 M CA -0.596 54.764 55.300 0.100 0.000 0.927 158 M CB 2.843 35.486 32.600 0.072 0.000 1.715 158 M HN 0.237 nan 8.290 nan 0.000 0.478 159 I N 0.397 120.898 120.570 -0.116 0.000 3.095 159 I HA 0.829 4.999 4.170 0.000 0.000 0.310 159 I C -1.899 174.122 176.117 -0.161 0.000 1.196 159 I CA -0.693 60.446 61.300 -0.268 0.000 0.985 159 I CB 2.638 40.385 38.000 -0.420 0.000 1.250 159 I HN 0.783 nan 8.210 nan 0.000 0.446 160 Q N 2.680 122.351 119.800 -0.214 0.000 2.284 160 Q HA 0.684 5.024 4.340 0.000 0.000 0.269 160 Q C -2.021 173.833 176.000 -0.243 0.000 1.026 160 Q CA -0.967 54.730 55.803 -0.176 0.000 0.831 160 Q CB 2.580 31.234 28.738 -0.140 0.000 1.322 160 Q HN 0.578 nan 8.270 nan 0.000 0.419 161 V N 1.791 121.569 119.914 -0.226 0.000 2.427 161 V HA 0.429 4.549 4.120 0.000 0.000 0.286 161 V C -0.186 175.708 176.094 -0.332 0.000 1.034 161 V CA -0.575 61.562 62.300 -0.271 0.000 0.893 161 V CB 1.639 33.322 31.823 -0.233 0.000 0.982 161 V HN 0.859 nan 8.190 nan 0.000 0.452 162 S N 6.264 121.692 115.700 -0.454 0.000 2.420 162 S HA 0.571 5.041 4.470 0.000 0.000 0.313 162 S C -0.512 173.766 174.600 -0.537 0.000 1.079 162 S CA -0.506 57.259 58.200 -0.724 0.000 1.104 162 S CB 0.358 62.790 63.200 -1.279 0.000 0.969 162 S HN 0.388 nan 8.310 nan 0.000 0.471 163 L N 3.815 124.886 121.223 -0.253 0.000 2.317 163 L HA 0.516 4.856 4.340 0.000 0.000 0.281 163 L C 0.402 177.399 176.870 0.212 0.000 1.024 163 L CA -0.551 54.255 54.840 -0.058 0.000 0.810 163 L CB 1.064 43.088 42.059 -0.058 0.000 1.240 163 L HN 0.481 nan 8.230 nan 0.000 0.427 164 N N 0.894 119.700 118.700 0.176 0.000 2.463 164 N HA 0.343 5.083 4.740 0.000 0.000 0.270 164 N C -0.016 175.568 175.510 0.124 0.000 1.205 164 N CA -0.426 52.764 53.050 0.233 0.000 0.974 164 N CB 1.184 39.766 38.487 0.157 0.000 1.197 164 N HN 0.675 nan 8.380 nan 0.000 0.504 165 A N -0.034 122.843 122.820 0.095 0.000 2.505 165 A HA 0.415 4.735 4.320 0.000 0.000 0.271 165 A C 1.252 178.858 177.584 0.036 0.000 1.112 165 A CA 0.630 52.701 52.037 0.056 0.000 0.781 165 A CB -1.219 17.803 19.000 0.036 0.000 1.059 165 A HN 0.906 nan 8.150 nan 0.000 0.508 166 G N 0.985 109.800 108.800 0.026 0.000 2.141 166 G HA2 0.157 4.117 3.960 0.000 0.000 0.242 166 G HA3 0.157 4.117 3.960 0.000 0.000 0.242 166 G C 0.505 175.407 174.900 0.004 0.000 0.982 166 G CA 0.358 45.466 45.100 0.013 0.000 0.662 166 G HN 2.051 nan 8.290 nan 0.000 0.527 167 A N -0.182 122.638 122.820 -0.001 0.000 2.287 167 A HA 0.980 5.300 4.320 0.000 0.000 0.273 167 A C 0.623 178.170 177.584 -0.062 0.000 1.091 167 A CA 0.589 52.614 52.037 -0.020 0.000 0.817 167 A CB 0.565 19.555 19.000 -0.017 0.000 1.069 167 A HN 1.684 nan 8.150 nan 0.000 0.492 168 R N -0.585 119.872 120.500 -0.073 0.000 2.634 168 R HA 0.692 5.032 4.340 0.000 0.000 0.263 168 R C -0.495 175.744 176.300 -0.102 0.000 1.060 168 R CA -0.276 55.733 56.100 -0.151 0.000 0.898 168 R CB 1.056 31.330 30.300 -0.043 0.000 1.253 168 R HN 1.813 nan 8.270 nan 0.000 0.461 169 G N 1.109 109.750 108.800 -0.265 0.000 2.411 169 G HA2 0.303 4.263 3.960 0.000 0.000 0.295 169 G HA3 0.303 4.263 3.960 0.000 0.000 0.295 169 G C -1.849 173.038 174.900 -0.022 0.000 1.542 169 G CA -0.885 44.201 45.100 -0.024 0.000 0.814 169 G HN 0.501 nan 8.290 nan 0.000 0.557 170 D N -0.578 119.912 120.400 0.149 0.000 2.362 170 D HA 0.428 5.068 4.640 0.000 0.000 0.242 170 D C 1.039 177.347 176.300 0.013 0.000 1.132 170 D CA -0.164 53.900 54.000 0.108 0.000 0.907 170 D CB 2.154 43.016 40.800 0.103 0.000 1.195 170 D HN 0.144 nan 8.370 nan 0.000 0.429 171 V N 0.966 120.885 119.914 0.008 0.000 3.480 171 V HA -0.108 4.012 4.120 0.000 0.000 0.263 171 V C 2.194 178.403 176.094 0.191 0.000 1.442 171 V CA -0.079 62.240 62.300 0.032 0.000 1.053 171 V CB -0.011 31.799 31.823 -0.023 0.000 0.846 171 V HN 0.511 nan 8.190 nan 0.000 0.440 172 Q N 2.351 122.288 119.800 0.230 0.000 2.182 172 Q HA -0.357 3.983 4.340 0.000 0.000 0.213 172 Q C 1.885 178.191 176.000 0.509 0.000 1.000 172 Q CA 2.670 58.763 55.803 0.484 0.000 0.889 172 Q CB -0.952 28.055 28.738 0.449 0.000 0.932 172 Q HN 0.812 nan 8.270 nan 0.000 0.415 173 Q N 0.492 120.459 119.800 0.278 0.000 2.308 173 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 173 Q C 1.953 178.070 176.000 0.194 0.000 0.985 173 Q CA 1.496 57.421 55.803 0.203 0.000 0.881 173 Q CB -0.671 28.136 28.738 0.115 0.000 0.917 173 Q HN 0.503 nan 8.270 nan 0.000 0.443 174 I N 0.091 120.757 120.570 0.160 0.000 2.676 174 I HA -0.098 4.072 4.170 0.000 0.000 0.259 174 I C 1.318 177.526 176.117 0.152 0.000 1.194 174 I CA 0.753 62.066 61.300 0.023 0.000 1.473 174 I CB -0.109 37.753 38.000 -0.231 0.000 1.096 174 I HN -0.012 nan 8.210 nan 0.000 0.443 175 F N 0.028 120.180 119.950 0.336 0.000 2.317 175 F HA 0.146 4.673 4.527 0.000 0.000 0.293 175 F C 1.560 177.542 175.800 0.303 0.000 1.085 175 F CA 0.106 58.318 58.000 0.354 0.000 1.390 175 F CB -0.824 38.289 39.000 0.187 0.000 1.077 175 F HN -0.068 nan 8.300 nan 0.000 0.517 176 Q N 0.050 120.088 119.800 0.398 0.000 2.474 176 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 176 Q C 1.432 177.529 176.000 0.161 0.000 1.048 176 Q CA 0.857 56.794 55.803 0.224 0.000 0.922 176 Q CB 0.208 29.043 28.738 0.161 0.000 1.288 176 Q HN 0.501 nan 8.270 nan 0.000 0.484 177 G N 0.905 109.762 108.800 0.095 0.000 2.284 177 G HA2 -0.306 3.654 3.960 0.000 0.000 0.247 177 G HA3 -0.306 3.654 3.960 0.000 0.000 0.247 177 G C -0.122 174.793 174.900 0.026 0.000 1.012 177 G CA 0.109 45.242 45.100 0.056 0.000 0.618 177 G HN 0.546 nan 8.290 nan 0.000 0.521 178 R N 1.085 121.599 120.500 0.024 0.000 2.297 178 R HA 0.581 4.921 4.340 0.000 0.000 0.308 178 R C 0.924 177.128 176.300 -0.161 0.000 1.029 178 R CA -0.023 56.015 56.100 -0.103 0.000 0.929 178 R CB 0.509 30.674 30.300 -0.224 0.000 1.046 178 R HN 0.571 nan 8.270 nan 0.000 0.461 179 N N 0.839 119.450 118.700 -0.148 0.000 1.220 179 N HA -0.333 4.407 4.740 0.000 0.000 0.114 179 N C -0.588 174.911 175.510 -0.019 0.000 0.835 179 N CA 1.732 54.731 53.050 -0.085 0.000 0.863 179 N CB -0.496 37.926 38.487 -0.108 0.000 0.992 179 N HN 0.806 nan 8.380 nan 0.000 0.632 180 D N 0.046 120.466 120.400 0.034 0.000 3.118 180 D HA 0.281 4.921 4.640 0.000 0.000 0.259 180 D C -2.929 173.418 176.300 0.077 0.000 1.292 180 D CA -0.973 53.045 54.000 0.030 0.000 0.784 180 D CB 0.468 41.267 40.800 -0.001 0.000 1.413 180 D HN 0.294 nan 8.370 nan 0.000 0.583 181 P HA 0.215 nan 4.420 nan 0.000 0.275 181 P C 0.403 177.721 177.300 0.029 0.000 1.228 181 P CA -0.420 62.789 63.100 0.182 0.000 0.786 181 P CB 1.645 33.514 31.700 0.280 0.000 0.927 182 M N 0.792 120.407 119.600 0.026 0.000 2.730 182 M HA 0.212 4.692 4.480 0.000 0.000 0.258 182 M C 0.553 176.791 176.300 -0.103 0.000 1.279 182 M CA 0.936 56.212 55.300 -0.040 0.000 1.183 182 M CB 0.231 32.830 32.600 -0.001 0.000 1.291 182 M HN 0.285 nan 8.290 nan 0.000 0.518 183 M N 0.908 120.465 119.600 -0.071 0.000 2.255 183 M HA 0.477 4.957 4.480 0.000 0.000 0.275 183 M C -2.089 174.098 176.300 -0.187 0.000 1.050 183 M CA -0.264 54.911 55.300 -0.208 0.000 0.978 183 M CB 1.622 34.103 32.600 -0.199 0.000 1.761 183 M HN 0.025 nan 8.290 nan 0.000 0.479 184 I N 5.113 125.499 120.570 -0.307 0.000 2.339 184 I HA 0.323 4.493 4.170 0.000 0.000 0.290 184 I C -1.207 174.718 176.117 -0.319 0.000 0.994 184 I CA -0.799 60.390 61.300 -0.185 0.000 1.191 184 I CB 1.004 38.861 38.000 -0.238 0.000 1.343 184 I HN 0.581 nan 8.210 nan 0.000 0.458 185 Y N 6.605 126.760 120.300 -0.241 0.000 2.425 185 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 185 Y C -0.091 175.729 175.900 -0.133 0.000 0.976 185 Y CA -0.511 57.420 58.100 -0.281 0.000 1.190 185 Y CB 0.638 38.674 38.460 -0.707 0.000 1.136 185 Y HN 0.363 nan 8.280 nan 0.000 0.517 186 L N 3.047 124.292 121.223 0.037 0.000 2.376 186 L HA 0.736 5.076 4.340 0.000 0.000 0.267 186 L C -0.485 176.449 176.870 0.107 0.000 1.035 186 L CA -1.174 53.706 54.840 0.067 0.000 0.800 186 L CB 1.777 43.838 42.059 0.002 0.000 1.290 186 L HN 0.343 nan 8.230 nan 0.000 0.462 187 V N 1.976 121.970 119.914 0.133 0.000 2.848 187 V HA 0.294 4.414 4.120 0.000 0.000 0.262 187 V C -1.648 174.530 176.094 0.139 0.000 1.061 187 V CA -0.606 61.760 62.300 0.110 0.000 0.930 187 V CB 0.781 32.650 31.823 0.077 0.000 1.058 187 V HN 0.743 nan 8.190 nan 0.000 0.491 188 W N 6.446 127.743 121.300 -0.005 0.000 2.381 188 W HA 0.842 5.502 4.660 -0.000 0.000 0.329 188 W C -0.895 175.622 176.519 -0.003 0.000 1.157 188 W CA -0.787 56.551 57.345 -0.012 0.000 1.240 188 W CB 0.985 30.419 29.460 -0.043 0.000 1.199 188 W HN 0.562 nan 8.180 nan 0.000 0.579 189 R N 1.827 122.379 120.500 0.087 0.000 2.888 189 R HA 0.531 4.871 4.340 0.000 0.000 0.264 189 R C -0.677 175.699 176.300 0.127 0.000 1.045 189 R CA -1.380 54.669 56.100 -0.085 0.000 0.962 189 R CB 2.444 32.721 30.300 -0.040 0.000 1.210 189 R HN 0.430 nan 8.270 nan 0.000 0.479 190 R N 1.225 121.759 120.500 0.057 0.000 2.255 190 R HA 0.348 4.688 4.340 0.000 0.000 0.326 190 R C -0.226 176.140 176.300 0.111 0.000 0.986 190 R CA -0.397 55.790 56.100 0.145 0.000 0.847 190 R CB 0.808 31.188 30.300 0.134 0.000 1.111 190 R HN 0.461 nan 8.270 nan 0.000 0.452 191 I N 3.730 124.372 120.570 0.120 0.000 2.455 191 I HA -0.061 4.109 4.170 0.000 0.000 0.303 191 I C 1.341 177.597 176.117 0.231 0.000 1.180 191 I CA 0.177 61.563 61.300 0.143 0.000 1.469 191 I CB 0.389 38.455 38.000 0.110 0.000 1.480 191 I HN 0.614 nan 8.210 nan 0.000 0.669 192 E N 4.320 124.624 120.200 0.173 0.000 2.209 192 E HA -0.154 4.196 4.350 0.000 0.000 0.196 192 E C 0.470 177.174 176.600 0.173 0.000 0.993 192 E CA 1.173 57.669 56.400 0.160 0.000 0.819 192 E CB 0.138 29.892 29.700 0.091 0.000 0.745 192 E HN 0.596 nan 8.360 nan 0.000 0.477 193 N N -0.442 118.374 118.700 0.192 0.000 2.558 193 N HA 0.149 4.889 4.740 0.000 0.000 0.285 193 N C -1.484 174.145 175.510 0.197 0.000 1.112 193 N CA -0.380 52.736 53.050 0.111 0.000 0.857 193 N CB 0.439 38.955 38.487 0.047 0.000 1.376 193 N HN -0.044 nan 8.380 nan 0.000 0.526 194 F N 1.412 121.402 119.950 0.066 0.000 2.631 194 F HA 0.885 5.412 4.527 0.000 0.000 0.328 194 F C -0.480 175.369 175.800 0.081 0.000 1.067 194 F CA -1.246 56.807 58.000 0.089 0.000 0.969 194 F CB 0.665 39.747 39.000 0.137 0.000 1.332 194 F HN 0.228 nan 8.300 nan 0.000 0.490 195 A N 3.186 126.172 122.820 0.277 0.000 2.309 195 A HA 0.652 4.972 4.320 0.000 0.000 0.298 195 A C -0.091 177.651 177.584 0.264 0.000 1.165 195 A CA -0.727 51.404 52.037 0.155 0.000 0.821 195 A CB 0.354 19.448 19.000 0.156 0.000 1.102 195 A HN 0.746 nan 8.150 nan 0.000 0.500 196 M N 1.448 121.097 119.600 0.083 0.000 2.114 196 M HA 0.300 4.780 4.480 0.000 0.000 0.280 196 M C 1.695 178.079 176.300 0.141 0.000 1.209 196 M CA 0.032 55.371 55.300 0.066 0.000 1.044 196 M CB 0.472 32.993 32.600 -0.131 0.000 1.404 196 M HN 0.847 nan 8.290 nan 0.000 0.499 197 A N 0.183 123.080 122.820 0.127 0.000 2.076 197 A HA -0.144 4.176 4.320 0.000 0.000 0.220 197 A C 1.736 179.380 177.584 0.099 0.000 1.160 197 A CA 1.486 53.630 52.037 0.178 0.000 0.653 197 A CB -0.273 18.830 19.000 0.172 0.000 0.801 197 A HN 0.762 nan 8.150 nan 0.000 0.455 198 Q N -2.729 117.096 119.800 0.043 0.000 2.396 198 Q HA 0.221 4.561 4.340 0.000 0.000 0.220 198 Q C 1.423 177.436 176.000 0.022 0.000 0.900 198 Q CA 1.101 56.919 55.803 0.024 0.000 0.925 198 Q CB 0.826 29.560 28.738 -0.006 0.000 1.065 198 Q HN 0.873 nan 8.270 nan 0.000 0.535 199 G N 1.484 110.296 108.800 0.020 0.000 2.421 199 G HA2 -0.214 3.746 3.960 0.000 0.000 0.188 199 G HA3 -0.214 3.746 3.960 0.000 0.000 0.188 199 G C 0.044 174.935 174.900 -0.015 0.000 1.001 199 G CA -0.104 45.007 45.100 0.017 0.000 0.693 199 G HN 0.489 nan 8.290 nan 0.000 0.479 200 N N 0.856 119.529 118.700 -0.045 0.000 2.479 200 N HA 0.482 5.222 4.740 0.000 0.000 0.257 200 N C 0.139 175.572 175.510 -0.128 0.000 1.232 200 N CA 0.366 53.369 53.050 -0.078 0.000 0.920 200 N CB 1.020 39.454 38.487 -0.088 0.000 1.105 200 N HN 0.083 nan 8.380 nan 0.000 0.444 201 S N 0.384 116.005 115.700 -0.133 0.000 2.528 201 S HA 0.065 4.535 4.470 0.000 0.000 0.277 201 S C -0.151 174.272 174.600 -0.294 0.000 1.297 201 S CA -0.418 57.667 58.200 -0.192 0.000 1.052 201 S CB 0.744 63.870 63.200 -0.123 0.000 0.917 201 S HN 0.657 nan 8.310 nan 0.000 0.492 202 Q N 1.709 121.190 119.800 -0.532 0.000 2.394 202 Q HA 0.530 4.870 4.340 0.000 0.000 0.273 202 Q C -1.333 174.318 176.000 -0.581 0.000 1.089 202 Q CA -0.622 54.790 55.803 -0.651 0.000 0.812 202 Q CB 1.407 29.527 28.738 -1.030 0.000 1.353 202 Q HN 0.528 nan 8.270 nan 0.000 0.438 203 Q N 0.270 119.921 119.800 -0.249 0.000 2.274 203 Q HA 0.579 4.919 4.340 0.000 0.000 0.260 203 Q C -1.209 174.887 176.000 0.159 0.000 0.974 203 Q CA -0.275 55.511 55.803 -0.028 0.000 0.876 203 Q CB 2.188 30.918 28.738 -0.014 0.000 1.297 203 Q HN 0.637 nan 8.270 nan 0.000 0.446 204 T N 3.629 118.339 114.554 0.260 0.000 2.743 204 T HA 0.292 4.642 4.350 0.000 0.000 0.292 204 T C -0.593 174.199 174.700 0.154 0.000 0.972 204 T CA -0.765 61.497 62.100 0.270 0.000 0.967 204 T CB 0.597 69.634 68.868 0.281 0.000 0.926 204 T HN 0.318 nan 8.240 nan 0.000 0.459 205 Q N 1.764 121.637 119.800 0.122 0.000 2.340 205 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 205 Q C 0.084 176.136 176.000 0.087 0.000 0.957 205 Q CA -0.439 55.415 55.803 0.085 0.000 0.882 205 Q CB 0.821 29.598 28.738 0.065 0.000 1.235 205 Q HN 0.797 nan 8.270 nan 0.000 0.439 206 A N 0.694 123.557 122.820 0.071 0.000 2.451 206 A HA 0.497 4.817 4.320 0.000 0.000 0.266 206 A C 0.986 178.613 177.584 0.071 0.000 1.119 206 A CA 0.768 52.849 52.037 0.073 0.000 0.786 206 A CB -0.344 18.687 19.000 0.052 0.000 1.061 206 A HN 0.862 nan 8.150 nan 0.000 0.503 207 G N 1.525 110.379 108.800 0.090 0.000 3.743 207 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 207 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 207 G C 0.059 175.005 174.900 0.076 0.000 0.914 207 G CA 0.103 45.247 45.100 0.073 0.000 0.851 207 G HN 0.966 nan 8.290 nan 0.000 0.573 208 V N 2.824 122.797 119.914 0.098 0.000 2.763 208 V HA 0.497 4.617 4.120 0.000 0.000 0.306 208 V C 0.827 176.951 176.094 0.051 0.000 1.059 208 V CA 1.071 63.402 62.300 0.052 0.000 1.138 208 V CB 0.969 32.836 31.823 0.073 0.000 0.940 208 V HN 0.721 nan 8.190 nan 0.000 0.489 209 T N 1.570 116.055 114.554 -0.115 0.000 2.886 209 T HA 0.719 5.069 4.350 0.000 0.000 0.292 209 T C -0.975 173.451 174.700 -0.457 0.000 1.012 209 T CA -0.739 61.255 62.100 -0.178 0.000 0.982 209 T CB 1.700 70.535 68.868 -0.056 0.000 1.018 209 T HN 0.304 nan 8.240 nan 0.000 0.451 210 V N 3.310 122.815 119.914 -0.681 0.000 2.378 210 V HA 0.686 4.806 4.120 0.000 0.000 0.288 210 V C 0.110 175.968 176.094 -0.394 0.000 1.016 210 V CA -0.747 61.089 62.300 -0.774 0.000 0.840 210 V CB 1.450 32.365 31.823 -1.513 0.000 0.994 210 V HN 1.193 nan 8.190 nan 0.000 0.431 211 S N 4.182 119.721 115.700 -0.267 0.000 2.482 211 S HA 0.799 5.269 4.470 0.000 0.000 0.303 211 S C -0.816 173.682 174.600 -0.170 0.000 1.091 211 S CA -0.774 57.338 58.200 -0.145 0.000 1.057 211 S CB 1.900 65.064 63.200 -0.059 0.000 1.031 211 S HN 0.356 nan 8.310 nan 0.000 0.485 212 V N 2.687 122.513 119.914 -0.147 0.000 2.370 212 V HA 0.646 4.766 4.120 0.000 0.000 0.279 212 V C 1.334 177.392 176.094 -0.060 0.000 1.029 212 V CA 0.154 62.350 62.300 -0.174 0.000 0.870 212 V CB 0.281 31.997 31.823 -0.179 0.000 0.984 212 V HN 1.485 nan 8.190 nan 0.000 0.451 213 G N 3.730 112.513 108.800 -0.029 0.000 2.269 213 G HA2 -0.041 3.919 3.960 0.000 0.000 0.277 213 G HA3 -0.041 3.919 3.960 0.000 0.000 0.277 213 G C 1.158 176.050 174.900 -0.013 0.000 1.008 213 G CA 1.090 46.195 45.100 0.008 0.000 0.774 213 G HN 2.125 nan 8.290 nan 0.000 0.511 214 G N -2.764 106.018 108.800 -0.029 0.000 2.339 214 G HA2 0.032 3.992 3.960 0.000 0.000 0.209 214 G HA3 0.032 3.992 3.960 0.000 0.000 0.209 214 G C 0.741 175.630 174.900 -0.018 0.000 1.015 214 G CA 0.758 45.841 45.100 -0.029 0.000 0.635 214 G HN 1.865 nan 8.290 nan 0.000 0.499 215 V N 2.099 122.005 119.914 -0.014 0.000 2.583 215 V HA 0.554 4.674 4.120 0.000 0.000 0.287 215 V C 0.122 176.212 176.094 -0.008 0.000 1.051 215 V CA 0.200 62.497 62.300 -0.004 0.000 1.010 215 V CB 1.394 33.220 31.823 0.004 0.000 0.988 215 V HN 0.393 nan 8.190 nan 0.000 0.478 216 D N 6.094 126.497 120.400 0.006 0.000 2.351 216 D HA 0.329 4.969 4.640 0.000 0.000 0.251 216 D C -0.178 176.152 176.300 0.051 0.000 1.137 216 D CA -0.222 53.788 54.000 0.016 0.000 0.879 216 D CB 0.601 41.417 40.800 0.027 0.000 1.181 216 D HN 0.403 nan 8.370 nan 0.000 0.448 217 M N 2.544 122.193 119.600 0.081 0.000 2.537 217 M HA 0.415 4.895 4.480 0.000 0.000 0.324 217 M C 0.354 176.860 176.300 0.342 0.000 1.187 217 M CA -0.534 54.870 55.300 0.175 0.000 0.993 217 M CB 1.671 34.377 32.600 0.177 0.000 1.666 217 M HN 0.341 nan 8.290 nan 0.000 0.461 218 R N 0.307 120.954 120.500 0.244 0.000 2.543 218 R HA 0.721 5.061 4.340 0.000 0.000 0.268 218 R C -0.228 176.016 176.300 -0.094 0.000 1.067 218 R CA -0.549 55.635 56.100 0.139 0.000 1.142 218 R CB 0.946 31.258 30.300 0.020 0.000 1.110 218 R HN 0.822 nan 8.270 nan 0.000 0.549 219 A N 0.127 122.607 122.820 -0.567 0.000 2.327 219 A HA 0.497 4.817 4.320 0.000 0.000 0.283 219 A C 0.830 178.043 177.584 -0.617 0.000 1.127 219 A CA 0.276 51.523 52.037 -1.317 0.000 0.810 219 A CB 0.577 18.626 19.000 -1.585 0.000 1.066 219 A HN 0.856 nan 8.150 nan 0.000 0.492 220 G N 0.591 109.078 108.800 -0.522 0.000 2.143 220 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 220 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 220 G C 0.091 174.910 174.900 -0.134 0.000 0.991 220 G CA 0.655 45.607 45.100 -0.245 0.000 0.689 220 G HN 0.863 nan 8.290 nan 0.000 0.522 221 R N -0.584 119.845 120.500 -0.119 0.000 2.621 221 R HA 0.696 5.036 4.340 0.000 0.000 0.292 221 R C 0.671 176.990 176.300 0.032 0.000 0.969 221 R CA -0.858 55.227 56.100 -0.024 0.000 0.887 221 R CB 0.884 31.178 30.300 -0.011 0.000 1.180 221 R HN 0.246 nan 8.270 nan 0.000 0.450 222 I N 4.283 124.894 120.570 0.069 0.000 2.648 222 I HA 0.170 4.340 4.170 0.000 0.000 0.284 222 I C 0.087 176.275 176.117 0.118 0.000 1.153 222 I CA 0.421 61.791 61.300 0.116 0.000 1.426 222 I CB 0.386 38.481 38.000 0.159 0.000 1.381 222 I HN 0.385 nan 8.210 nan 0.000 0.571 223 I N 5.152 125.786 120.570 0.107 0.000 2.499 223 I HA 0.403 4.573 4.170 0.000 0.000 0.288 223 I C 0.016 176.118 176.117 -0.026 0.000 1.048 223 I CA -0.719 60.617 61.300 0.059 0.000 1.062 223 I CB 1.956 39.982 38.000 0.044 0.000 1.238 223 I HN 0.593 nan 8.210 nan 0.000 0.426 224 A N 6.018 128.797 122.820 -0.069 0.000 2.376 224 A HA 0.305 4.625 4.320 0.000 0.000 0.298 224 A C -1.301 176.211 177.584 -0.119 0.000 1.271 224 A CA -0.021 51.843 52.037 -0.288 0.000 0.926 224 A CB -0.157 18.736 19.000 -0.179 0.000 1.141 224 A HN 0.696 nan 8.150 nan 0.000 0.539 225 W N 4.505 125.561 121.300 -0.406 0.000 2.471 225 W HA 0.365 5.025 4.660 0.000 0.000 0.318 225 W C 0.477 176.820 176.519 -0.294 0.000 1.034 225 W CA -1.344 55.816 57.345 -0.308 0.000 1.224 225 W CB 1.242 30.506 29.460 -0.328 0.000 1.335 225 W HN 0.828 nan 8.180 nan 0.000 0.452 226 D N 2.759 122.849 120.400 -0.517 0.000 2.310 226 D HA -0.039 4.601 4.640 0.000 0.000 0.212 226 D C 1.501 177.278 176.300 -0.872 0.000 0.965 226 D CA 1.197 54.867 54.000 -0.551 0.000 0.879 226 D CB -0.048 40.568 40.800 -0.307 0.000 0.921 226 D HN 0.829 nan 8.370 nan 0.000 0.510 227 G N 0.578 108.266 108.800 -1.854 0.000 2.195 227 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 227 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 227 G C 1.143 175.469 174.900 -0.956 0.000 0.984 227 G CA 0.348 44.326 45.100 -1.870 0.000 0.633 227 G HN 0.345 nan 8.290 nan 0.000 0.525 228 Q N -0.324 119.136 119.800 -0.567 0.000 2.391 228 Q HA 0.521 4.861 4.340 0.000 0.000 0.243 228 Q C 1.591 177.623 176.000 0.053 0.000 0.874 228 Q CA 0.830 56.533 55.803 -0.165 0.000 0.950 228 Q CB 0.357 29.013 28.738 -0.137 0.000 1.103 228 Q HN 1.006 nan 8.270 nan 0.000 0.544 229 A N 1.420 124.345 122.820 0.174 0.000 2.406 229 A HA 0.489 4.809 4.320 0.000 0.000 0.243 229 A C 0.082 177.898 177.584 0.388 0.000 1.082 229 A CA 0.287 52.509 52.037 0.308 0.000 0.786 229 A CB 0.134 19.338 19.000 0.341 0.000 1.029 229 A HN 0.234 nan 8.150 nan 0.000 0.495 230 A N 0.913 123.827 122.820 0.156 0.000 2.438 230 A HA 0.432 4.752 4.320 0.000 0.000 0.280 230 A C -0.036 177.509 177.584 -0.066 0.000 1.160 230 A CA -0.203 51.873 52.037 0.065 0.000 0.821 230 A CB -0.511 18.494 19.000 0.007 0.000 1.101 230 A HN 1.200 nan 8.150 nan 0.000 0.515 231 L N 4.260 125.383 121.223 -0.167 0.000 2.422 231 L HA 0.277 4.617 4.340 0.000 0.000 0.256 231 L C -0.050 176.705 176.870 -0.191 0.000 1.202 231 L CA -0.052 54.542 54.840 -0.410 0.000 1.119 231 L CB -0.627 40.981 42.059 -0.751 0.000 1.383 231 L HN 0.728 nan 8.230 nan 0.000 0.411 232 H N 1.903 120.828 119.070 -0.242 0.000 2.604 232 H HA 0.566 5.122 4.556 0.000 0.000 0.306 232 H C -0.937 174.248 175.328 -0.239 0.000 1.075 232 H CA -0.399 55.534 56.048 -0.192 0.000 1.357 232 H CB 0.956 30.636 29.762 -0.137 0.000 1.426 232 H HN 0.269 nan 8.280 nan 0.000 0.470 233 V N 6.619 126.168 119.914 -0.608 0.000 2.547 233 V HA 0.518 4.638 4.120 0.000 0.000 0.299 233 V C 0.130 175.867 176.094 -0.595 0.000 1.040 233 V CA -0.774 61.199 62.300 -0.545 0.000 0.913 233 V CB 1.540 33.108 31.823 -0.426 0.000 0.992 233 V HN 0.786 nan 8.190 nan 0.000 0.449 234 R N 2.495 122.757 120.500 -0.398 0.000 2.686 234 R HA 0.482 4.822 4.340 0.000 0.000 0.283 234 R C -0.916 175.288 176.300 -0.159 0.000 0.978 234 R CA -0.784 55.161 56.100 -0.257 0.000 0.897 234 R CB 1.805 32.013 30.300 -0.153 0.000 1.192 234 R HN 0.664 nan 8.270 nan 0.000 0.457 235 N N 2.934 121.574 118.700 -0.099 0.000 2.804 235 N HA 0.206 4.946 4.740 0.000 0.000 0.251 235 N C -2.116 173.387 175.510 -0.013 0.000 1.250 235 N CA -2.125 50.899 53.050 -0.044 0.000 0.820 235 N CB 1.149 39.621 38.487 -0.025 0.000 1.156 235 N HN 0.317 nan 8.380 nan 0.000 0.512 236 P HA 0.022 nan 4.420 nan 0.000 0.245 236 P C 0.137 177.447 177.300 0.017 0.000 1.212 236 P CA 0.245 63.348 63.100 0.006 0.000 0.774 236 P CB 0.268 31.973 31.700 0.008 0.000 0.999 237 T N 1.469 116.037 114.554 0.024 0.000 2.910 237 T HA 0.134 4.484 4.350 0.000 0.000 0.293 237 T C 0.849 175.568 174.700 0.032 0.000 1.015 237 T CA -0.147 61.973 62.100 0.033 0.000 1.094 237 T CB 0.469 69.366 68.868 0.048 0.000 0.968 237 T HN -0.055 nan 8.240 nan 0.000 0.521 238 Q N 3.295 123.111 119.800 0.027 0.000 2.642 238 Q HA 0.285 4.625 4.340 0.000 0.000 0.319 238 Q C -0.044 175.968 176.000 0.021 0.000 1.030 238 Q CA 0.279 56.094 55.803 0.021 0.000 0.943 238 Q CB 0.030 28.775 28.738 0.013 0.000 1.323 238 Q HN 0.592 nan 8.270 nan 0.000 0.419 239 Q N -0.334 119.488 119.800 0.036 0.000 2.687 239 Q HA 0.279 4.619 4.340 0.000 0.000 0.295 239 Q C -1.111 174.936 176.000 0.079 0.000 0.920 239 Q CA -0.788 55.038 55.803 0.038 0.000 0.766 239 Q CB 1.474 30.237 28.738 0.041 0.000 1.467 239 Q HN 0.256 nan 8.270 nan 0.000 0.415 240 N N 0.041 118.790 118.700 0.081 0.000 2.513 240 N HA 0.469 5.209 4.740 0.000 0.000 0.268 240 N C -1.130 174.573 175.510 0.322 0.000 1.180 240 N CA 0.151 53.305 53.050 0.173 0.000 0.948 240 N CB 1.024 39.449 38.487 -0.103 0.000 1.083 240 N HN 0.496 nan 8.380 nan 0.000 0.455 241 A N 2.111 125.111 122.820 0.299 0.000 2.414 241 A HA 0.706 5.026 4.320 0.000 0.000 0.306 241 A C -0.867 176.701 177.584 -0.028 0.000 1.054 241 A CA -0.633 51.503 52.037 0.165 0.000 0.724 241 A CB 1.007 20.071 19.000 0.108 0.000 1.267 241 A HN 0.593 nan 8.150 nan 0.000 0.418 242 M N 2.577 122.031 119.600 -0.244 0.000 2.259 242 M HA 0.509 4.989 4.480 0.000 0.000 0.304 242 M C -0.903 175.313 176.300 -0.141 0.000 1.019 242 M CA -0.819 54.268 55.300 -0.355 0.000 0.922 242 M CB 2.152 34.277 32.600 -0.791 0.000 1.600 242 M HN 0.679 nan 8.290 nan 0.000 0.433 243 V N 1.364 121.223 119.914 -0.092 0.000 2.769 243 V HA 0.694 4.814 4.120 0.000 0.000 0.312 243 V C -0.970 175.134 176.094 0.016 0.000 1.061 243 V CA -0.819 61.500 62.300 0.032 0.000 0.931 243 V CB 1.711 33.583 31.823 0.082 0.000 1.010 243 V HN 0.949 nan 8.190 nan 0.000 0.433 244 Q N 3.399 123.251 119.800 0.087 0.000 2.293 244 Q HA 0.793 5.133 4.340 0.000 0.000 0.261 244 Q C -1.291 174.790 176.000 0.135 0.000 0.960 244 Q CA -0.704 55.139 55.803 0.067 0.000 0.882 244 Q CB 2.325 31.099 28.738 0.060 0.000 1.275 244 Q HN 0.795 nan 8.270 nan 0.000 0.445 245 I N 2.456 123.092 120.570 0.109 0.000 2.378 245 I HA 0.291 4.461 4.170 0.000 0.000 0.291 245 I C -0.469 175.753 176.117 0.175 0.000 0.992 245 I CA -0.752 60.650 61.300 0.170 0.000 1.154 245 I CB 1.998 40.091 38.000 0.155 0.000 1.315 245 I HN 0.698 nan 8.210 nan 0.000 0.448 246 Q N 5.453 125.362 119.800 0.182 0.000 2.316 246 Q HA 0.446 4.786 4.340 0.000 0.000 0.264 246 Q C -1.474 174.645 176.000 0.197 0.000 0.987 246 Q CA -0.691 55.224 55.803 0.188 0.000 0.852 246 Q CB 2.492 31.323 28.738 0.155 0.000 1.287 246 Q HN 0.497 nan 8.270 nan 0.000 0.448 247 V N 5.785 125.837 119.914 0.231 0.000 2.267 247 V HA 0.023 4.143 4.120 0.000 0.000 0.254 247 V C 1.135 177.373 176.094 0.239 0.000 1.144 247 V CA 0.060 62.476 62.300 0.193 0.000 0.992 247 V CB 0.563 32.474 31.823 0.146 0.000 1.199 247 V HN 0.822 nan 8.190 nan 0.000 0.493 248 V N 6.556 126.603 119.914 0.221 0.000 2.332 248 V HA -0.046 4.074 4.120 0.000 0.000 0.248 248 V C 0.444 176.819 176.094 0.468 0.000 1.055 248 V CA 2.296 64.776 62.300 0.301 0.000 1.038 248 V CB -0.254 31.747 31.823 0.297 0.000 0.651 248 V HN 0.875 nan 8.190 nan 0.000 0.450 249 F N -1.698 118.422 119.950 0.283 0.000 2.765 249 F HA 0.571 5.098 4.527 0.000 0.000 0.313 249 F C -1.307 174.790 175.800 0.495 0.000 1.136 249 F CA -1.678 56.522 58.000 0.333 0.000 0.952 249 F CB 0.188 39.272 39.000 0.141 0.000 1.268 249 F HN 0.149 nan 8.300 nan 0.000 0.441 250 Y N 2.307 122.808 120.300 0.334 0.000 2.634 250 Y HA 0.903 5.453 4.550 0.000 0.000 0.340 250 Y C -0.987 175.107 175.900 0.323 0.000 1.058 250 Y CA -2.784 55.475 58.100 0.265 0.000 1.081 250 Y CB 1.332 39.955 38.460 0.272 0.000 1.295 250 Y HN 0.873 nan 8.280 nan 0.000 0.487 251 I N 1.038 121.719 120.570 0.186 0.000 2.545 251 I HA 0.919 5.089 4.170 0.000 0.000 0.292 251 I C -0.795 175.345 176.117 0.038 0.000 1.040 251 I CA -0.824 60.510 61.300 0.057 0.000 1.068 251 I CB 2.265 40.374 38.000 0.180 0.000 1.251 251 I HN 0.815 nan 8.210 nan 0.000 0.424 252 S N 4.688 120.372 115.700 -0.027 0.000 2.618 252 S HA 0.529 4.999 4.470 0.000 0.000 0.277 252 S C 0.010 174.631 174.600 0.035 0.000 1.138 252 S CA -1.003 57.212 58.200 0.024 0.000 0.844 252 S CB 2.048 65.272 63.200 0.039 0.000 1.127 252 S HN 0.784 nan 8.310 nan 0.000 0.474 253 M N 1.301 120.938 119.600 0.061 0.000 2.704 253 M HA 0.150 4.630 4.480 0.000 0.000 0.215 253 M C -0.646 175.757 176.300 0.172 0.000 1.156 253 M CA 0.292 55.667 55.300 0.124 0.000 1.002 253 M CB -0.741 31.931 32.600 0.120 0.000 1.781 253 M HN 0.519 nan 8.290 nan 0.000 0.486 254 D N 2.210 122.669 120.400 0.098 0.000 2.277 254 D HA 0.140 4.780 4.640 0.000 0.000 0.249 254 D C 0.119 176.460 176.300 0.069 0.000 1.134 254 D CA -0.074 53.981 54.000 0.092 0.000 0.863 254 D CB 1.029 41.861 40.800 0.053 0.000 1.143 254 D HN -0.061 nan 8.370 nan 0.000 0.458 255 K N 1.739 122.185 120.400 0.075 0.000 2.511 255 K HA 0.058 4.378 4.320 0.000 0.000 0.280 255 K C 0.804 177.431 176.600 0.046 0.000 1.008 255 K CA 0.154 56.471 56.287 0.049 0.000 1.050 255 K CB 0.233 32.755 32.500 0.036 0.000 0.889 255 K HN 0.536 nan 8.250 nan 0.000 0.484 256 T N -1.478 113.092 114.554 0.026 0.000 2.844 256 T HA 0.333 4.683 4.350 0.000 0.000 0.274 256 T C 0.945 175.659 174.700 0.023 0.000 0.991 256 T CA -0.880 61.225 62.100 0.008 0.000 0.983 256 T CB 0.494 69.340 68.868 -0.036 0.000 1.310 256 T HN 0.203 nan 8.240 nan 0.000 0.596 257 L N 0.649 121.876 121.223 0.008 0.000 2.610 257 L HA 0.348 4.688 4.340 0.000 0.000 0.232 257 L C 0.921 177.813 176.870 0.036 0.000 1.149 257 L CA 0.830 55.688 54.840 0.031 0.000 0.872 257 L CB -1.327 40.744 42.059 0.020 0.000 0.992 257 L HN 0.607 nan 8.230 nan 0.000 0.447 258 N N -1.663 117.048 118.700 0.017 0.000 2.321 258 N HA 0.014 4.754 4.740 0.000 0.000 0.242 258 N C 1.369 176.894 175.510 0.024 0.000 1.141 258 N CA -0.106 52.952 53.050 0.013 0.000 0.864 258 N CB 0.382 38.857 38.487 -0.019 0.000 1.100 258 N HN 0.431 nan 8.380 nan 0.000 0.510 259 Q N -0.293 119.539 119.800 0.054 0.000 2.083 259 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 259 Q C -0.079 175.981 176.000 0.100 0.000 0.969 259 Q CA 0.904 56.744 55.803 0.061 0.000 0.838 259 Q CB -0.059 28.716 28.738 0.062 0.000 0.900 259 Q HN 0.438 nan 8.270 nan 0.000 0.436 260 Y N 2.317 122.616 120.300 -0.002 0.000 2.409 260 Y HA 0.393 4.943 4.550 0.000 0.000 0.343 260 Y C -2.566 173.338 175.900 0.006 0.000 0.973 260 Y CA -3.215 54.885 58.100 0.001 0.000 1.064 260 Y CB 1.713 40.176 38.460 0.005 0.000 1.207 260 Y HN -0.049 nan 8.280 nan 0.000 0.452 261 P HA 0.005 nan 4.420 nan 0.000 0.256 261 P C -0.077 177.223 177.300 -0.000 0.000 1.173 261 P CA 1.536 64.495 63.100 -0.235 0.000 0.768 261 P CB 0.306 31.782 31.700 -0.372 0.000 0.758 262 A N 3.057 125.903 122.820 0.043 0.000 2.745 262 A HA -0.215 4.105 4.320 0.000 0.000 0.296 262 A C 1.267 178.949 177.584 0.164 0.000 1.500 262 A CA 0.755 52.843 52.037 0.086 0.000 0.766 262 A CB -2.343 16.698 19.000 0.068 0.000 1.030 262 A HN 0.644 nan 8.150 nan 0.000 0.489 263 L N -0.866 120.476 121.223 0.199 0.000 2.042 263 L HA -0.215 4.125 4.340 0.000 0.000 0.210 263 L C 2.613 179.574 176.870 0.151 0.000 1.076 263 L CA 2.643 57.606 54.840 0.206 0.000 0.749 263 L CB -0.486 41.681 42.059 0.179 0.000 0.893 263 L HN 0.752 nan 8.230 nan 0.000 0.432 264 T N -0.032 114.596 114.554 0.123 0.000 2.622 264 T HA -0.238 4.112 4.350 0.000 0.000 0.266 264 T C 1.896 176.692 174.700 0.159 0.000 1.047 264 T CA 1.463 63.635 62.100 0.120 0.000 1.159 264 T CB -0.544 68.365 68.868 0.068 0.000 0.863 264 T HN 0.540 nan 8.240 nan 0.000 0.422 265 A N 1.722 124.619 122.820 0.129 0.000 1.978 265 A HA -0.173 4.147 4.320 0.000 0.000 0.220 265 A C 2.342 180.055 177.584 0.216 0.000 1.170 265 A CA 1.421 53.548 52.037 0.151 0.000 0.636 265 A CB -0.407 18.651 19.000 0.097 0.000 0.810 265 A HN 0.401 nan 8.150 nan 0.000 0.448 266 E N -0.014 120.295 120.200 0.182 0.000 2.046 266 E HA -0.103 4.247 4.350 0.000 0.000 0.190 266 E C 2.049 178.757 176.600 0.181 0.000 0.982 266 E CA 0.926 57.421 56.400 0.158 0.000 0.800 266 E CB -0.492 29.279 29.700 0.117 0.000 0.756 266 E HN 0.719 nan 8.360 nan 0.000 0.449 267 I N 0.804 121.502 120.570 0.213 0.000 2.118 267 I HA -0.302 3.868 4.170 0.000 0.000 0.241 267 I C 2.455 178.803 176.117 0.384 0.000 1.070 267 I CA 1.324 62.796 61.300 0.287 0.000 1.327 267 I CB -0.367 37.815 38.000 0.303 0.000 1.034 267 I HN 0.001 nan 8.210 nan 0.000 0.405 268 F N 2.033 122.113 119.950 0.216 0.000 2.091 268 F HA -0.329 4.198 4.527 0.000 0.000 0.299 268 F C 2.373 178.298 175.800 0.208 0.000 1.103 268 F CA 2.240 60.364 58.000 0.206 0.000 1.228 268 F CB -0.704 38.369 39.000 0.123 0.000 0.984 268 F HN 0.135 nan 8.300 nan 0.000 0.477 269 N N 0.135 118.943 118.700 0.180 0.000 2.272 269 N HA -0.164 4.576 4.740 0.000 0.000 0.185 269 N C 1.635 177.167 175.510 0.038 0.000 1.014 269 N CA 1.703 54.783 53.050 0.050 0.000 0.870 269 N CB 0.040 38.594 38.487 0.112 0.000 0.975 269 N HN 0.320 nan 8.380 nan 0.000 0.433 270 V N -0.374 119.597 119.914 0.096 0.000 2.446 270 V HA -0.094 4.026 4.120 0.000 0.000 0.244 270 V C 1.253 177.391 176.094 0.073 0.000 1.039 270 V CA 1.007 63.373 62.300 0.109 0.000 1.045 270 V CB -0.907 30.888 31.823 -0.046 0.000 0.681 270 V HN 0.220 nan 8.190 nan 0.000 0.459 271 Y N 1.065 121.430 120.300 0.107 0.000 2.553 271 Y HA 0.176 4.726 4.550 0.000 0.000 0.303 271 Y C 1.597 177.598 175.900 0.168 0.000 1.194 271 Y CA -0.100 58.081 58.100 0.135 0.000 1.305 271 Y CB -0.408 38.121 38.460 0.115 0.000 1.045 271 Y HN 0.143 nan 8.280 nan 0.000 0.514 272 S N -0.269 115.532 115.700 0.168 0.000 2.614 272 S HA 0.042 4.512 4.470 0.000 0.000 0.265 272 S C 0.813 175.673 174.600 0.433 0.000 1.303 272 S CA -0.648 57.620 58.200 0.114 0.000 1.000 272 S CB 0.649 63.749 63.200 -0.166 0.000 0.935 272 S HN 0.337 nan 8.310 nan 0.000 0.551 273 F N 1.612 121.709 119.950 0.244 0.000 2.147 273 F HA 0.129 4.656 4.527 0.000 0.000 0.291 273 F C 1.815 177.739 175.800 0.206 0.000 1.093 273 F CA 1.316 59.453 58.000 0.230 0.000 1.263 273 F CB -0.086 38.991 39.000 0.128 0.000 1.036 273 F HN 0.696 nan 8.300 nan 0.000 0.481 274 R N -0.124 120.358 120.500 -0.029 0.000 1.300 274 R HA -0.317 4.023 4.340 0.000 0.000 0.029 274 R C -0.648 175.431 176.300 -0.368 0.000 0.959 274 R CA 2.087 58.069 56.100 -0.197 0.000 1.961 274 R CB -2.190 27.877 30.300 -0.388 0.000 0.177 274 R HN 0.583 nan 8.270 nan 0.000 0.727 275 D N -2.412 117.521 120.400 -0.779 0.000 2.639 275 D HA 0.279 4.919 4.640 0.000 0.000 0.271 275 D C 0.103 175.783 176.300 -1.032 0.000 1.254 275 D CA -0.461 53.026 54.000 -0.855 0.000 0.810 275 D CB 0.204 40.888 40.800 -0.194 0.000 1.351 275 D HN 0.254 nan 8.370 nan 0.000 0.427 276 H N -0.626 118.182 119.070 -0.436 0.000 2.353 276 H HA -0.104 4.452 4.556 0.000 0.000 0.298 276 H C 1.465 176.699 175.328 -0.157 0.000 1.103 276 H CA 2.640 58.606 56.048 -0.137 0.000 1.293 276 H CB -0.257 29.539 29.762 0.057 0.000 1.372 276 H HN 0.484 nan 8.280 nan 0.000 0.501 277 T N 0.670 115.192 114.554 -0.054 0.000 2.665 277 T HA -0.271 4.079 4.350 0.000 0.000 0.268 277 T C 1.781 176.389 174.700 -0.153 0.000 1.035 277 T CA 1.444 63.443 62.100 -0.169 0.000 1.151 277 T CB -0.520 68.208 68.868 -0.232 0.000 0.862 277 T HN 0.582 nan 8.240 nan 0.000 0.438 278 W N 1.666 122.726 121.300 -0.400 0.000 2.353 278 W HA -0.251 4.409 4.660 0.000 0.000 0.319 278 W C 2.340 178.641 176.519 -0.364 0.000 1.207 278 W CA 1.679 58.659 57.345 -0.608 0.000 1.291 278 W CB -0.777 28.041 29.460 -1.069 0.000 1.159 278 W HN 0.384 nan 8.180 nan 0.000 0.478 279 H N -0.060 118.636 119.070 -0.624 0.000 2.255 279 H HA -0.212 4.344 4.556 0.000 0.000 0.290 279 H C 2.437 177.478 175.328 -0.477 0.000 1.087 279 H CA 3.478 59.187 56.048 -0.564 0.000 1.213 279 H CB -0.954 28.631 29.762 -0.294 0.000 1.349 279 H HN 0.176 nan 8.280 nan 0.000 0.487 280 G N 0.835 109.443 108.800 -0.319 0.000 2.418 280 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 280 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 280 G C 1.887 176.597 174.900 -0.318 0.000 1.158 280 G CA 0.698 45.626 45.100 -0.287 0.000 0.771 280 G HN 0.458 nan 8.290 nan 0.000 0.545 281 L N 0.371 121.402 121.223 -0.320 0.000 2.012 281 L HA -0.073 4.267 4.340 0.000 0.000 0.210 281 L C 2.875 179.491 176.870 -0.424 0.000 1.073 281 L CA 1.896 56.590 54.840 -0.244 0.000 0.748 281 L CB -0.417 41.597 42.059 -0.075 0.000 0.891 281 L HN 0.242 nan 8.230 nan 0.000 0.431 282 R N -0.495 119.522 120.500 -0.805 0.000 2.081 282 R HA -0.159 4.181 4.340 0.000 0.000 0.235 282 R C 1.960 177.947 176.300 -0.521 0.000 1.131 282 R CA 2.160 57.755 56.100 -0.841 0.000 0.960 282 R CB -0.541 28.981 30.300 -1.297 0.000 0.856 282 R HN 0.395 nan 8.270 nan 0.000 0.436 283 T N 1.114 115.360 114.554 -0.514 0.000 2.643 283 T HA -0.104 4.246 4.350 0.000 0.000 0.264 283 T C 1.917 176.481 174.700 -0.227 0.000 1.045 283 T CA 1.733 63.617 62.100 -0.360 0.000 1.155 283 T CB -0.486 68.146 68.868 -0.393 0.000 0.863 283 T HN 0.449 nan 8.240 nan 0.000 0.420 284 A N 0.900 123.601 122.820 -0.199 0.000 1.986 284 A HA -0.087 4.233 4.320 0.000 0.000 0.220 284 A C 2.289 179.815 177.584 -0.097 0.000 1.171 284 A CA 1.347 53.317 52.037 -0.112 0.000 0.640 284 A CB -0.887 18.069 19.000 -0.073 0.000 0.811 284 A HN 0.564 nan 8.150 nan 0.000 0.451 285 I N -1.450 119.036 120.570 -0.139 0.000 2.233 285 I HA -0.197 3.973 4.170 0.000 0.000 0.243 285 I C 2.615 178.672 176.117 -0.100 0.000 1.093 285 I CA 1.235 62.468 61.300 -0.111 0.000 1.380 285 I CB -0.290 37.624 38.000 -0.143 0.000 1.067 285 I HN 0.235 nan 8.210 nan 0.000 0.413 286 R N 0.824 121.245 120.500 -0.131 0.000 2.237 286 R HA -0.065 4.275 4.340 0.000 0.000 0.219 286 R C 1.763 178.029 176.300 -0.057 0.000 1.080 286 R CA 0.666 56.709 56.100 -0.096 0.000 0.995 286 R CB -0.285 29.944 30.300 -0.118 0.000 0.875 286 R HN 0.381 nan 8.270 nan 0.000 0.462 287 N N 0.487 119.151 118.700 -0.060 0.000 2.381 287 N HA -0.113 4.627 4.740 0.000 0.000 0.182 287 N C 1.283 176.780 175.510 -0.023 0.000 1.025 287 N CA 0.967 53.996 53.050 -0.035 0.000 0.888 287 N CB 0.026 38.491 38.487 -0.037 0.000 0.965 287 N HN 0.023 nan 8.380 nan 0.000 0.438 288 R N 0.093 120.576 120.500 -0.027 0.000 2.240 288 R HA 0.104 4.444 4.340 0.000 0.000 0.203 288 R C 0.691 176.982 176.300 -0.015 0.000 1.011 288 R CA 0.335 56.425 56.100 -0.018 0.000 1.007 288 R CB -0.394 29.895 30.300 -0.019 0.000 0.911 288 R HN 0.341 nan 8.270 nan 0.000 0.468 289 T N -3.685 110.857 114.554 -0.018 0.000 2.936 289 T HA 0.201 4.551 4.350 0.000 0.000 0.282 289 T C 1.147 175.849 174.700 0.004 0.000 1.003 289 T CA -0.265 61.829 62.100 -0.011 0.000 1.005 289 T CB 1.647 70.504 68.868 -0.018 0.000 1.097 289 T HN 0.151 nan 8.240 nan 0.000 0.532 290 T N -0.970 113.592 114.554 0.013 0.000 3.129 290 T HA 0.237 4.587 4.350 0.000 0.000 0.251 290 T C 0.394 175.122 174.700 0.045 0.000 1.117 290 T CA -0.286 61.831 62.100 0.027 0.000 1.034 290 T CB -0.425 68.460 68.868 0.027 0.000 0.968 290 T HN 0.275 nan 8.240 nan 0.000 0.526 291 L N 3.123 124.373 121.223 0.045 0.000 2.334 291 L HA 0.467 4.807 4.340 0.000 0.000 0.277 291 L C -2.112 174.815 176.870 0.094 0.000 1.075 291 L CA -2.694 52.193 54.840 0.079 0.000 0.804 291 L CB 0.759 42.859 42.059 0.068 0.000 1.174 291 L HN -0.010 nan 8.230 nan 0.000 0.438 292 P HA 0.033 nan 4.420 nan 0.000 0.262 292 P C -0.011 177.413 177.300 0.206 0.000 1.199 292 P CA -0.151 63.045 63.100 0.160 0.000 0.763 292 P CB 0.310 32.106 31.700 0.160 0.000 0.790 293 N N 4.357 123.120 118.700 0.105 0.000 2.443 293 N HA -0.180 4.560 4.740 0.000 0.000 0.184 293 N C 1.037 176.585 175.510 0.064 0.000 1.037 293 N CA 1.534 54.602 53.050 0.029 0.000 0.896 293 N CB -0.650 37.815 38.487 -0.038 0.000 0.959 293 N HN 0.577 nan 8.380 nan 0.000 0.442 294 M N -3.139 116.619 119.600 0.264 0.000 2.439 294 M HA 0.374 4.854 4.480 0.000 0.000 0.435 294 M C -1.028 175.582 176.300 0.516 0.000 1.072 294 M CA -0.240 55.299 55.300 0.399 0.000 0.953 294 M CB 0.776 33.505 32.600 0.215 0.000 1.896 294 M HN -0.188 nan 8.290 nan 0.000 0.632 295 L N 2.487 123.874 121.223 0.274 0.000 2.438 295 L HA 0.666 5.006 4.340 0.000 0.000 0.270 295 L C -2.547 173.982 176.870 -0.569 0.000 0.972 295 L CA -1.764 52.994 54.840 -0.137 0.000 0.831 295 L CB 2.463 44.510 42.059 -0.019 0.000 1.273 295 L HN -0.186 nan 8.230 nan 0.000 0.405 296 P HA -0.049 nan 4.420 nan 0.000 0.261 296 P C -2.301 174.840 177.300 -0.266 0.000 1.165 296 P CA -0.388 62.249 63.100 -0.772 0.000 0.759 296 P CB -0.216 31.233 31.700 -0.417 0.000 0.772 297 P HA 0.034 nan 4.420 nan 0.000 0.268 297 P C 0.677 177.959 177.300 -0.029 0.000 1.204 297 P CA 0.250 63.363 63.100 0.021 0.000 0.768 297 P CB 0.727 32.496 31.700 0.116 0.000 0.842 298 I N 1.909 122.427 120.570 -0.086 0.000 2.226 298 I HA -0.174 3.996 4.170 0.000 0.000 0.245 298 I C 0.952 176.865 176.117 -0.340 0.000 1.100 298 I CA 1.494 62.626 61.300 -0.281 0.000 1.374 298 I CB -0.490 37.229 38.000 -0.468 0.000 1.057 298 I HN 0.195 nan 8.210 nan 0.000 0.413 299 F N 1.896 121.906 119.950 0.100 0.000 2.458 299 F HA 0.396 4.923 4.527 0.000 0.000 0.336 299 F C -2.037 173.812 175.800 0.082 0.000 1.114 299 F CA -3.250 54.816 58.000 0.109 0.000 0.987 299 F CB 0.267 39.326 39.000 0.098 0.000 1.130 299 F HN -0.214 nan 8.300 nan 0.000 0.458 300 P HA 0.119 nan 4.420 nan 0.000 0.267 300 P C -2.569 174.815 177.300 0.141 0.000 1.205 300 P CA -0.826 62.368 63.100 0.156 0.000 0.765 300 P CB 0.223 31.992 31.700 0.116 0.000 0.828 301 P HA 0.017 nan 4.420 nan 0.000 0.272 301 P C 0.709 178.040 177.300 0.051 0.000 1.248 301 P CA 0.173 63.321 63.100 0.080 0.000 0.799 301 P CB 0.304 32.042 31.700 0.063 0.000 0.997 302 N N -0.972 117.743 118.700 0.025 0.000 2.081 302 N HA 0.016 4.756 4.740 0.000 0.000 0.230 302 N C -1.042 174.443 175.510 -0.042 0.000 1.351 302 N CA -0.166 52.880 53.050 -0.007 0.000 0.840 302 N CB 0.473 38.961 38.487 0.001 0.000 1.189 302 N HN 0.395 nan 8.380 nan 0.000 0.503 303 D N 0.494 120.877 120.400 -0.029 0.000 2.269 303 D HA 0.189 4.829 4.640 0.000 0.000 0.244 303 D C 0.783 177.055 176.300 -0.047 0.000 0.992 303 D CA -0.630 53.343 54.000 -0.044 0.000 0.894 303 D CB 2.910 43.694 40.800 -0.027 0.000 1.248 303 D HN -0.125 nan 8.370 nan 0.000 0.468 304 R N 0.887 121.353 120.500 -0.057 0.000 2.103 304 R HA -0.203 4.137 4.340 0.000 0.000 0.234 304 R C 1.018 177.288 176.300 -0.051 0.000 1.132 304 R CA 2.046 58.112 56.100 -0.057 0.000 0.925 304 R CB -0.326 29.940 30.300 -0.056 0.000 0.842 304 R HN 0.500 nan 8.270 nan 0.000 0.430 305 D N -0.001 120.374 120.400 -0.042 0.000 2.172 305 D HA -0.165 4.475 4.640 0.000 0.000 0.196 305 D C 1.961 178.240 176.300 -0.035 0.000 0.999 305 D CA 1.626 55.604 54.000 -0.037 0.000 0.856 305 D CB -0.235 40.549 40.800 -0.028 0.000 0.934 305 D HN 0.253 nan 8.370 nan 0.000 0.453 306 S N 0.432 116.115 115.700 -0.028 0.000 2.336 306 S HA -0.098 4.372 4.470 0.000 0.000 0.214 306 S C 2.123 176.701 174.600 -0.036 0.000 1.032 306 S CA 0.442 58.630 58.200 -0.019 0.000 1.001 306 S CB -0.092 63.108 63.200 0.000 0.000 0.953 306 S HN 0.169 nan 8.310 nan 0.000 0.430 307 I N 2.001 122.542 120.570 -0.048 0.000 2.151 307 I HA -0.198 3.972 4.170 0.000 0.000 0.243 307 I C 2.337 178.380 176.117 -0.124 0.000 1.080 307 I CA 1.300 62.546 61.300 -0.089 0.000 1.339 307 I CB -1.628 36.309 38.000 -0.106 0.000 1.039 307 I HN 0.281 nan 8.210 nan 0.000 0.409 308 L N 0.459 121.620 121.223 -0.103 0.000 1.990 308 L HA -0.303 4.037 4.340 0.000 0.000 0.213 308 L C 2.688 179.510 176.870 -0.081 0.000 1.072 308 L CA 2.272 57.053 54.840 -0.098 0.000 0.755 308 L CB -0.487 41.529 42.059 -0.072 0.000 0.889 308 L HN 0.285 nan 8.230 nan 0.000 0.432 309 T N 0.498 115.015 114.554 -0.062 0.000 2.635 309 T HA -0.272 4.078 4.350 0.000 0.000 0.267 309 T C 1.874 176.543 174.700 -0.052 0.000 1.040 309 T CA 1.900 63.969 62.100 -0.051 0.000 1.156 309 T CB -0.461 68.380 68.868 -0.044 0.000 0.863 309 T HN 0.250 nan 8.240 nan 0.000 0.430 310 L N 0.361 121.549 121.223 -0.057 0.000 1.990 310 L HA -0.158 4.182 4.340 0.000 0.000 0.213 310 L C 2.599 179.443 176.870 -0.044 0.000 1.072 310 L CA 1.452 56.262 54.840 -0.051 0.000 0.755 310 L CB -0.735 41.302 42.059 -0.037 0.000 0.889 310 L HN 0.265 nan 8.230 nan 0.000 0.432 311 L N -1.143 120.030 121.223 -0.083 0.000 2.012 311 L HA -0.259 4.081 4.340 0.000 0.000 0.210 311 L C 2.559 179.410 176.870 -0.032 0.000 1.073 311 L CA 0.904 55.695 54.840 -0.082 0.000 0.748 311 L CB -0.571 41.390 42.059 -0.164 0.000 0.891 311 L HN 0.235 nan 8.230 nan 0.000 0.431 312 L N -0.525 120.677 121.223 -0.034 0.000 2.127 312 L HA -0.218 4.122 4.340 0.000 0.000 0.211 312 L C 2.360 179.243 176.870 0.022 0.000 1.089 312 L CA 1.683 56.515 54.840 -0.013 0.000 0.757 312 L CB -0.742 41.302 42.059 -0.025 0.000 0.899 312 L HN 0.198 nan 8.230 nan 0.000 0.434 313 L N -2.143 119.100 121.223 0.034 0.000 2.095 313 L HA -0.142 4.198 4.340 0.000 0.000 0.204 313 L C 2.638 179.603 176.870 0.159 0.000 1.080 313 L CA 1.052 55.959 54.840 0.113 0.000 0.759 313 L CB -0.400 41.697 42.059 0.062 0.000 0.914 313 L HN 0.252 nan 8.230 nan 0.000 0.439 314 S N -0.668 115.081 115.700 0.082 0.000 2.359 314 S HA -0.206 4.264 4.470 0.000 0.000 0.224 314 S C 1.950 176.575 174.600 0.041 0.000 1.035 314 S CA 2.201 60.440 58.200 0.065 0.000 1.018 314 S CB -0.147 63.082 63.200 0.049 0.000 0.876 314 S HN 0.437 nan 8.310 nan 0.000 0.448 315 T N 2.508 117.087 114.554 0.041 0.000 2.737 315 T HA -0.026 4.324 4.350 0.000 0.000 0.265 315 T C 1.708 176.436 174.700 0.046 0.000 1.038 315 T CA 1.311 63.431 62.100 0.032 0.000 1.144 315 T CB -0.581 68.302 68.868 0.025 0.000 0.866 315 T HN 0.313 nan 8.240 nan 0.000 0.434 316 L N 1.422 122.692 121.223 0.078 0.000 2.189 316 L HA -0.029 4.311 4.340 0.000 0.000 0.214 316 L C 2.464 179.449 176.870 0.192 0.000 1.097 316 L CA 1.597 56.522 54.840 0.141 0.000 0.764 316 L CB -0.888 41.273 42.059 0.169 0.000 0.900 316 L HN 0.240 nan 8.230 nan 0.000 0.436 317 A N -0.906 121.916 122.820 0.003 0.000 1.873 317 A HA -0.179 4.141 4.320 0.000 0.000 0.215 317 A C 2.002 179.425 177.584 -0.268 0.000 1.186 317 A CA 1.702 53.454 52.037 -0.475 0.000 0.616 317 A CB -0.703 18.029 19.000 -0.447 0.000 0.823 317 A HN 0.531 nan 8.150 nan 0.000 0.442 318 D N -0.015 120.323 120.400 -0.104 0.000 2.144 318 D HA -0.101 4.539 4.640 0.000 0.000 0.199 318 D C 2.068 178.368 176.300 -0.001 0.000 0.984 318 D CA 1.444 55.411 54.000 -0.055 0.000 0.834 318 D CB -0.385 40.403 40.800 -0.019 0.000 0.955 318 D HN 0.234 nan 8.370 nan 0.000 0.465 319 V N 0.930 120.884 119.914 0.066 0.000 2.392 319 V HA -0.282 3.838 4.120 0.000 0.000 0.249 319 V C 2.234 178.431 176.094 0.173 0.000 1.059 319 V CA 1.393 63.774 62.300 0.135 0.000 1.051 319 V CB -0.730 31.207 31.823 0.191 0.000 0.658 319 V HN 0.159 nan 8.190 nan 0.000 0.455 320 Y N 1.641 121.973 120.300 0.054 0.000 2.097 320 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 320 Y C 2.734 178.488 175.900 -0.244 0.000 1.152 320 Y CA 2.431 60.404 58.100 -0.212 0.000 1.136 320 Y CB -0.688 37.550 38.460 -0.371 0.000 0.975 320 Y HN 0.247 nan 8.280 nan 0.000 0.498 321 T N 0.362 114.904 114.554 -0.019 0.000 2.635 321 T HA -0.265 4.085 4.350 0.000 0.000 0.267 321 T C 2.034 176.668 174.700 -0.110 0.000 1.040 321 T CA 2.627 64.688 62.100 -0.064 0.000 1.156 321 T CB -1.152 67.677 68.868 -0.063 0.000 0.863 321 T HN 0.438 nan 8.240 nan 0.000 0.430 322 V N 0.511 120.375 119.914 -0.083 0.000 2.358 322 V HA -0.035 4.085 4.120 0.000 0.000 0.246 322 V C 2.362 178.391 176.094 -0.109 0.000 1.047 322 V CA 1.463 63.718 62.300 -0.076 0.000 1.035 322 V CB -1.210 30.588 31.823 -0.042 0.000 0.658 322 V HN 0.441 nan 8.190 nan 0.000 0.452 323 L N -0.642 120.497 121.223 -0.141 0.000 2.217 323 L HA 0.108 4.448 4.340 0.000 0.000 0.211 323 L C 1.313 178.033 176.870 -0.249 0.000 1.107 323 L CA 0.763 55.500 54.840 -0.172 0.000 0.783 323 L CB -0.439 41.534 42.059 -0.145 0.000 0.919 323 L HN 0.380 nan 8.230 nan 0.000 0.442 324 R N -1.398 118.889 120.500 -0.355 0.000 3.261 324 R HA -0.108 4.232 4.340 0.000 0.000 0.257 324 R C -2.314 173.752 176.300 -0.389 0.000 1.014 324 R CA 0.145 56.029 56.100 -0.359 0.000 0.681 324 R CB -2.384 27.796 30.300 -0.199 0.000 1.155 324 R HN 0.315 nan 8.270 nan 0.000 0.424 325 P HA 0.180 nan 4.420 nan 0.000 0.275 325 P C -0.447 176.764 177.300 -0.148 0.000 1.228 325 P CA 0.244 63.110 63.100 -0.390 0.000 0.786 325 P CB 0.879 32.211 31.700 -0.613 0.000 0.927 326 E N 2.173 122.406 120.200 0.055 0.000 2.255 326 E HA 0.449 4.799 4.350 0.000 0.000 0.256 326 E C -0.942 175.837 176.600 0.298 0.000 0.887 326 E CA -0.447 56.011 56.400 0.096 0.000 0.782 326 E CB 0.911 30.621 29.700 0.017 0.000 1.214 326 E HN 0.422 nan 8.360 nan 0.000 0.417 327 F N 0.250 120.238 119.950 0.062 0.000 2.686 327 F HA 0.782 5.309 4.527 0.000 0.000 0.311 327 F C -0.939 174.912 175.800 0.085 0.000 1.128 327 F CA -1.509 56.563 58.000 0.121 0.000 0.946 327 F CB 0.519 39.681 39.000 0.271 0.000 1.336 327 F HN 0.288 nan 8.300 nan 0.000 0.457 328 A N 2.688 125.610 122.820 0.169 0.000 2.340 328 A HA 0.707 5.027 4.320 0.000 0.000 0.268 328 A C -0.634 176.951 177.584 0.001 0.000 1.100 328 A CA -0.464 51.588 52.037 0.024 0.000 0.803 328 A CB 0.684 19.707 19.000 0.039 0.000 1.043 328 A HN 0.985 nan 8.150 nan 0.000 0.488 329 M N 2.314 121.864 119.600 -0.084 0.000 2.271 329 M HA 0.287 4.767 4.480 0.000 0.000 0.285 329 M C -1.224 175.045 176.300 -0.051 0.000 1.059 329 M CA -0.589 54.659 55.300 -0.087 0.000 0.940 329 M CB 1.270 33.817 32.600 -0.087 0.000 1.636 329 M HN 0.868 nan 8.290 nan 0.000 0.460 330 H N 2.997 122.093 119.070 0.042 0.000 3.157 330 H HA 0.128 4.684 4.556 0.000 0.000 0.299 330 H C 1.203 176.535 175.328 0.007 0.000 0.961 330 H CA 1.874 57.936 56.048 0.024 0.000 1.428 330 H CB 0.184 29.961 29.762 0.026 0.000 1.459 330 H HN 1.010 nan 8.280 nan 0.000 0.566 331 G N 2.580 111.460 108.800 0.133 0.000 2.159 331 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 331 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 331 G C -0.118 174.802 174.900 0.033 0.000 0.977 331 G CA 0.256 45.394 45.100 0.064 0.000 0.652 331 G HN 0.574 nan 8.290 nan 0.000 0.531 332 V N 0.759 120.686 119.914 0.022 0.000 2.540 332 V HA 0.571 4.691 4.120 0.000 0.000 0.302 332 V C -0.145 175.928 176.094 -0.035 0.000 1.035 332 V CA -1.104 61.191 62.300 -0.008 0.000 0.873 332 V CB 1.945 33.759 31.823 -0.015 0.000 0.992 332 V HN 0.293 nan 8.190 nan 0.000 0.428 333 N N 4.159 122.812 118.700 -0.077 0.000 2.483 333 N HA 0.458 5.198 4.740 0.000 0.000 0.267 333 N C -2.742 172.661 175.510 -0.179 0.000 0.998 333 N CA -1.133 51.859 53.050 -0.096 0.000 0.918 333 N CB 2.620 41.060 38.487 -0.079 0.000 1.215 333 N HN 0.452 nan 8.380 nan 0.000 0.500 334 P HA 0.138 nan 4.420 nan 0.000 0.271 334 P C -0.408 176.861 177.300 -0.051 0.000 1.220 334 P CA -0.082 62.980 63.100 -0.063 0.000 0.768 334 P CB 0.602 32.299 31.700 -0.006 0.000 0.848 335 M N 6.439 126.039 119.600 -0.001 0.000 2.055 335 M HA 0.202 4.682 4.480 0.000 0.000 0.346 335 M C -1.577 174.790 176.300 0.113 0.000 1.074 335 M CA -2.802 52.526 55.300 0.046 0.000 1.009 335 M CB 1.446 34.088 32.600 0.070 0.000 1.423 335 M HN 0.225 nan 8.290 nan 0.000 0.410 336 P HA -0.004 nan 4.420 nan 0.000 0.225 336 P C 0.625 177.961 177.300 0.059 0.000 1.148 336 P CA 0.402 63.539 63.100 0.060 0.000 0.779 336 P CB 0.029 31.750 31.700 0.035 0.000 0.780 337 G N 2.298 111.134 108.800 0.060 0.000 2.346 337 G HA2 0.142 4.102 3.960 0.000 0.000 0.275 337 G HA3 0.142 4.102 3.960 0.000 0.000 0.275 337 G C -1.397 173.540 174.900 0.061 0.000 1.190 337 G CA -0.626 44.505 45.100 0.051 0.000 1.015 337 G HN 0.063 nan 8.290 nan 0.000 0.441 338 P HA -0.244 nan 4.420 nan 0.000 0.219 338 P C 0.383 177.720 177.300 0.061 0.000 1.148 338 P CA 1.119 64.248 63.100 0.048 0.000 0.830 338 P CB -0.258 31.463 31.700 0.035 0.000 0.688 339 L N -2.316 118.953 121.223 0.076 0.000 2.492 339 L HA -0.147 4.193 4.340 0.000 0.000 0.539 339 L C 0.580 177.484 176.870 0.057 0.000 1.002 339 L CA 1.396 56.290 54.840 0.089 0.000 1.255 339 L CB -2.196 39.940 42.059 0.128 0.000 1.655 339 L HN 0.219 nan 8.230 nan 0.000 0.843 340 T N -0.463 114.109 114.554 0.031 0.000 2.916 340 T HA 0.853 5.203 4.350 0.000 0.000 0.292 340 T C 1.096 175.784 174.700 -0.021 0.000 1.064 340 T CA -0.358 61.749 62.100 0.011 0.000 1.011 340 T CB 1.898 70.770 68.868 0.007 0.000 1.152 340 T HN 0.995 nan 8.240 nan 0.000 0.510 341 A N 0.390 123.199 122.820 -0.018 0.000 2.084 341 A HA 0.176 4.496 4.320 0.000 0.000 0.221 341 A C 2.349 179.892 177.584 -0.069 0.000 1.161 341 A CA 1.983 53.997 52.037 -0.039 0.000 0.653 341 A CB -1.389 17.599 19.000 -0.020 0.000 0.802 341 A HN 1.221 nan 8.150 nan 0.000 0.457 342 A N 0.103 122.890 122.820 -0.055 0.000 1.855 342 A HA 0.060 4.380 4.320 0.000 0.000 0.213 342 A C 2.031 179.564 177.584 -0.085 0.000 1.195 342 A CA 1.156 53.159 52.037 -0.056 0.000 0.610 342 A CB -0.542 18.440 19.000 -0.030 0.000 0.837 342 A HN 0.453 nan 8.150 nan 0.000 0.444 343 I N 0.229 120.750 120.570 -0.081 0.000 2.194 343 I HA -0.335 3.835 4.170 0.000 0.000 0.246 343 I C 2.901 178.841 176.117 -0.296 0.000 1.093 343 I CA 1.270 62.514 61.300 -0.093 0.000 1.355 343 I CB -0.400 37.592 38.000 -0.014 0.000 1.046 343 I HN 0.364 nan 8.210 nan 0.000 0.413 344 A N 0.816 123.357 122.820 -0.465 0.000 1.898 344 A HA -0.221 4.099 4.320 0.000 0.000 0.216 344 A C 2.349 179.694 177.584 -0.398 0.000 1.181 344 A CA 1.693 53.197 52.037 -0.888 0.000 0.620 344 A CB -0.518 18.098 19.000 -0.639 0.000 0.819 344 A HN 0.296 nan 8.150 nan 0.000 0.442 345 R N 0.387 120.762 120.500 -0.208 0.000 2.103 345 R HA -0.115 4.225 4.340 0.000 0.000 0.242 345 R C 2.043 178.320 176.300 -0.039 0.000 1.142 345 R CA 2.091 58.128 56.100 -0.105 0.000 0.960 345 R CB -0.779 29.467 30.300 -0.090 0.000 0.858 345 R HN 0.403 nan 8.270 nan 0.000 0.439 346 A N -0.064 122.713 122.820 -0.072 0.000 1.930 346 A HA 0.068 4.388 4.320 0.000 0.000 0.217 346 A C 2.323 179.896 177.584 -0.018 0.000 1.175 346 A CA 1.414 53.434 52.037 -0.029 0.000 0.627 346 A CB -0.868 18.119 19.000 -0.021 0.000 0.815 346 A HN 0.479 nan 8.150 nan 0.000 0.443 347 A N -1.441 121.307 122.820 -0.120 0.000 2.019 347 A HA -0.034 4.286 4.320 0.000 0.000 0.219 347 A C 0.996 178.491 177.584 -0.148 0.000 1.164 347 A CA 0.662 52.597 52.037 -0.171 0.000 0.644 347 A CB -0.678 18.050 19.000 -0.453 0.000 0.805 347 A HN 0.517 nan 8.150 nan 0.000 0.449 348 Y N 0.717 120.949 120.300 -0.112 0.000 2.851 348 Y HA 0.346 4.896 4.550 0.000 0.000 0.369 348 Y C 0.842 176.782 175.900 0.067 0.000 1.226 348 Y CA -0.078 58.056 58.100 0.056 0.000 1.949 348 Y CB -1.253 37.221 38.460 0.023 0.000 2.059 348 Y HN 0.075 nan 8.280 nan 0.000 0.420 349 V N 0.000 120.009 119.914 0.159 0.000 2.409 349 V HA 0.000 4.120 4.120 0.000 0.000 0.244 349 V CA 0.000 62.365 62.300 0.108 0.000 1.235 349 V CB 0.000 31.883 31.823 0.100 0.000 1.184 349 V HN 0.000 nan 8.190 nan 0.000 0.556