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 2dem_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREAFVQTL TACRLCPRLV AWREEVVGRK RAFRGEPYWA RPVPGFGDPE DATA SEQUENCE ARILLFGLAP GAHGSNRTGR PFTGDASGAF LYPLLHEAGL SSKPESLPGD DATA SEQUENCE DLRLYGVYLT AAVRCAPPKN KPTPEELRAC ARWTEVELGL LPEVRVYVAL DATA SEQUENCE GRIALEALLA HFGLRKSAHP FRHGAHYPLP GGRHLLASYH VSRQNTQTGR DATA SEQUENCE LTREMFLEVL MEAKRLAGL 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.686 32.600 0.143 0.000 1.302 2 D N 0.992 121.453 120.400 0.102 0.000 2.451 2 D HA 0.360 5.000 4.640 -0.000 0.000 0.259 2 D C 0.711 177.106 176.300 0.158 0.000 1.201 2 D CA -0.480 53.579 54.000 0.098 0.000 1.028 2 D CB 0.834 41.682 40.800 0.080 0.000 1.095 2 D HN 0.830 nan 8.370 nan 0.000 0.539 3 R N -0.394 120.199 120.500 0.156 0.000 2.081 3 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 3 R C 1.913 178.362 176.300 0.249 0.000 1.131 3 R CA 1.659 57.908 56.100 0.249 0.000 0.960 3 R CB -0.182 30.241 30.300 0.205 0.000 0.856 3 R HN 0.711 nan 8.270 nan 0.000 0.436 4 E N -0.236 120.059 120.200 0.157 0.000 2.085 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 4 E C 1.717 178.388 176.600 0.118 0.000 0.994 4 E CA 1.420 57.890 56.400 0.116 0.000 0.801 4 E CB -0.119 29.632 29.700 0.086 0.000 0.743 4 E HN 0.496 nan 8.360 nan 0.000 0.453 5 A N 0.504 123.412 122.820 0.147 0.000 1.930 5 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 5 A C 1.946 179.657 177.584 0.212 0.000 1.175 5 A CA 1.188 53.317 52.037 0.154 0.000 0.627 5 A CB -0.779 18.313 19.000 0.153 0.000 0.815 5 A HN 0.520 nan 8.150 nan 0.000 0.443 6 F N 0.996 121.021 119.950 0.126 0.000 2.075 6 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 6 F C 2.155 178.008 175.800 0.087 0.000 1.113 6 F CA 1.989 60.087 58.000 0.164 0.000 1.218 6 F CB -0.722 38.375 39.000 0.160 0.000 0.984 6 F HN 0.010 nan 8.300 nan 0.000 0.472 7 V N 0.918 120.670 119.914 -0.270 0.000 2.343 7 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 7 V C 2.588 178.541 176.094 -0.234 0.000 1.051 7 V CA 2.205 64.276 62.300 -0.382 0.000 1.036 7 V CB -0.820 30.940 31.823 -0.105 0.000 0.654 7 V HN 0.451 nan 8.190 nan 0.000 0.451 8 Q N 0.419 120.167 119.800 -0.086 0.000 2.020 8 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 8 Q C 2.515 178.481 176.000 -0.057 0.000 0.982 8 Q CA 2.773 58.553 55.803 -0.038 0.000 0.838 8 Q CB -0.468 28.281 28.738 0.020 0.000 0.899 8 Q HN 0.830 nan 8.270 nan 0.000 0.423 9 T N -0.516 114.032 114.554 -0.011 0.000 2.777 9 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 9 T C 1.993 176.602 174.700 -0.152 0.000 1.040 9 T CA 1.174 63.314 62.100 0.067 0.000 1.141 9 T CB -0.547 68.506 68.868 0.309 0.000 0.868 9 T HN 0.202 nan 8.240 nan 0.000 0.444 10 L N 2.892 123.764 121.223 -0.585 0.000 2.012 10 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 10 L C 2.714 179.219 176.870 -0.607 0.000 1.073 10 L CA 2.739 56.877 54.840 -1.171 0.000 0.748 10 L CB -1.492 39.768 42.059 -1.332 0.000 0.891 10 L HN 0.572 nan 8.230 nan 0.000 0.431 11 T N -2.926 111.409 114.554 -0.366 0.000 2.977 11 T HA -0.046 4.304 4.350 -0.000 0.000 0.271 11 T C 1.574 176.160 174.700 -0.190 0.000 1.105 11 T CA 0.869 62.843 62.100 -0.211 0.000 1.116 11 T CB -0.720 68.098 68.868 -0.083 0.000 0.878 11 T HN 0.423 nan 8.240 nan 0.000 0.509 12 A N -0.210 122.523 122.820 -0.145 0.000 2.308 12 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 12 A C 1.305 178.869 177.584 -0.033 0.000 1.216 12 A CA -0.355 51.634 52.037 -0.079 0.000 0.864 12 A CB -0.831 18.152 19.000 -0.029 0.000 0.902 12 A HN 0.657 nan 8.150 nan 0.000 0.499 13 C N 0.783 120.057 119.300 -0.043 0.000 2.642 13 C HA 0.434 4.894 4.460 -0.000 0.000 0.420 13 C C 1.150 176.164 174.990 0.040 0.000 1.349 13 C CA 0.068 59.130 59.018 0.073 0.000 1.821 13 C CB -0.754 27.057 27.740 0.118 0.000 2.637 13 C HN 0.582 nan 8.230 nan 0.000 0.605 14 R N 4.352 124.900 120.500 0.079 0.000 2.569 14 R HA 0.162 4.502 4.340 -0.000 0.000 0.429 14 R C 0.930 177.272 176.300 0.069 0.000 0.994 14 R CA -0.269 55.861 56.100 0.049 0.000 1.089 14 R CB 0.053 30.366 30.300 0.022 0.000 1.420 14 R HN 0.714 nan 8.270 nan 0.000 0.615 15 L N -0.039 121.250 121.223 0.110 0.000 2.141 15 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 15 L C 0.493 177.407 176.870 0.072 0.000 1.094 15 L CA 0.933 55.832 54.840 0.098 0.000 0.763 15 L CB 0.080 42.220 42.059 0.135 0.000 0.908 15 L HN 0.250 nan 8.230 nan 0.000 0.437 16 C N 1.183 120.527 119.300 0.073 0.000 2.206 16 C HA 0.228 4.688 4.460 -0.000 0.000 0.324 16 C C -0.477 174.540 174.990 0.044 0.000 1.120 16 C CA -1.462 57.588 59.018 0.055 0.000 1.546 16 C CB 0.298 28.074 27.740 0.059 0.000 2.023 16 C HN 0.226 nan 8.230 nan 0.000 0.448 17 P HA -0.221 nan 4.420 nan 0.000 0.216 17 P C 1.623 178.947 177.300 0.039 0.000 1.153 17 P CA 1.476 64.594 63.100 0.031 0.000 0.858 17 P CB 0.273 31.987 31.700 0.023 0.000 0.789 18 R N -0.015 120.505 120.500 0.034 0.000 2.096 18 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 18 R C 2.548 178.900 176.300 0.086 0.000 1.127 18 R CA 1.247 57.371 56.100 0.041 0.000 0.968 18 R CB -0.562 29.736 30.300 -0.003 0.000 0.861 18 R HN 0.200 nan 8.270 nan 0.000 0.440 19 L N -0.326 120.942 121.223 0.076 0.000 2.209 19 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 19 L C 2.334 179.267 176.870 0.105 0.000 1.094 19 L CA 0.355 55.264 54.840 0.115 0.000 0.790 19 L CB -0.280 41.826 42.059 0.078 0.000 0.932 19 L HN 0.021 nan 8.230 nan 0.000 0.447 20 V N 0.629 120.580 119.914 0.061 0.000 2.490 20 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 20 V C 2.735 178.846 176.094 0.028 0.000 1.061 20 V CA 1.893 64.208 62.300 0.026 0.000 1.064 20 V CB -0.681 31.150 31.823 0.013 0.000 0.670 20 V HN 0.470 nan 8.190 nan 0.000 0.461 21 A N -0.925 121.934 122.820 0.065 0.000 1.855 21 A HA -0.189 4.131 4.320 -0.000 0.000 0.213 21 A C 2.166 179.810 177.584 0.100 0.000 1.195 21 A CA 1.335 53.413 52.037 0.068 0.000 0.610 21 A CB -0.791 18.261 19.000 0.087 0.000 0.837 21 A HN 0.695 nan 8.150 nan 0.000 0.444 22 W N 2.377 123.654 121.300 -0.038 0.000 2.338 22 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 22 W C 2.465 178.952 176.519 -0.052 0.000 1.212 22 W CA 2.210 59.530 57.345 -0.041 0.000 1.264 22 W CB -0.124 29.314 29.460 -0.036 0.000 1.142 22 W HN 0.542 nan 8.180 nan 0.000 0.512 23 R N 0.517 121.020 120.500 0.005 0.000 2.159 23 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 23 R C 1.704 177.894 176.300 -0.183 0.000 1.131 23 R CA 2.003 58.045 56.100 -0.097 0.000 0.982 23 R CB -0.712 29.578 30.300 -0.017 0.000 0.868 23 R HN 0.142 nan 8.270 nan 0.000 0.453 24 E N 0.931 121.026 120.200 -0.176 0.000 2.251 24 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 24 E C 1.847 178.289 176.600 -0.263 0.000 0.964 24 E CA 0.428 56.712 56.400 -0.193 0.000 0.868 24 E CB -0.030 29.590 29.700 -0.134 0.000 0.828 24 E HN 0.276 nan 8.360 nan 0.000 0.481 25 E N 0.485 120.511 120.200 -0.289 0.000 2.118 25 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 25 E C 1.923 178.237 176.600 -0.476 0.000 0.992 25 E CA 1.669 57.871 56.400 -0.331 0.000 0.804 25 E CB -0.000 29.532 29.700 -0.279 0.000 0.741 25 E HN 0.319 nan 8.360 nan 0.000 0.458 26 V N -0.994 118.513 119.914 -0.679 0.000 3.217 26 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 26 V C 1.284 177.133 176.094 -0.409 0.000 1.135 26 V CA 0.072 62.019 62.300 -0.588 0.000 1.142 26 V CB -0.354 31.019 31.823 -0.750 0.000 0.754 26 V HN -0.140 nan 8.190 nan 0.000 0.484 27 V N 2.828 122.416 119.914 -0.544 0.000 2.493 27 V HA 0.509 4.629 4.120 -0.000 0.000 0.292 27 V C 1.682 177.479 176.094 -0.494 0.000 1.016 27 V CA 1.281 63.067 62.300 -0.856 0.000 1.097 27 V CB -0.454 30.968 31.823 -0.669 0.000 0.947 27 V HN 0.915 nan 8.190 nan 0.000 0.479 28 G N 4.718 113.262 108.800 -0.427 0.000 2.176 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 28 G C 1.077 175.928 174.900 -0.082 0.000 0.979 28 G CA 0.342 45.352 45.100 -0.149 0.000 0.641 28 G HN 0.574 nan 8.290 nan 0.000 0.530 29 R N 0.282 120.744 120.500 -0.063 0.000 2.193 29 R HA 0.059 4.398 4.340 -0.000 0.000 0.213 29 R C 1.259 177.523 176.300 -0.060 0.000 1.055 29 R CA 0.912 56.995 56.100 -0.029 0.000 0.995 29 R CB 0.051 30.352 30.300 0.002 0.000 0.893 29 R HN 0.441 nan 8.270 nan 0.000 0.459 30 K N 1.729 122.033 120.400 -0.160 0.000 2.253 30 K HA 0.087 4.407 4.320 -0.000 0.000 0.277 30 K C 1.178 177.657 176.600 -0.200 0.000 1.053 30 K CA -0.310 55.787 56.287 -0.316 0.000 0.892 30 K CB 1.256 33.284 32.500 -0.786 0.000 1.102 30 K HN -0.176 nan 8.250 nan 0.000 0.469 31 R N 3.614 124.005 120.500 -0.182 0.000 2.133 31 R HA -0.255 4.085 4.340 -0.000 0.000 0.245 31 R C 1.389 177.561 176.300 -0.213 0.000 1.137 31 R CA 2.360 58.367 56.100 -0.154 0.000 0.947 31 R CB -0.533 29.687 30.300 -0.133 0.000 0.865 31 R HN 0.792 nan 8.270 nan 0.000 0.437 32 A N -0.135 122.445 122.820 -0.400 0.000 2.024 32 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 32 A C 1.287 178.569 177.584 -0.503 0.000 1.164 32 A CA 1.360 53.057 52.037 -0.567 0.000 0.643 32 A CB -0.325 18.120 19.000 -0.925 0.000 0.806 32 A HN 0.442 nan 8.150 nan 0.000 0.451 33 F N -1.133 118.813 119.950 -0.006 0.000 2.688 33 F HA 0.327 4.854 4.527 -0.000 0.000 0.310 33 F C 0.772 176.641 175.800 0.114 0.000 1.098 33 F CA -0.912 57.124 58.000 0.060 0.000 1.228 33 F CB -0.231 38.833 39.000 0.107 0.000 1.042 33 F HN 0.050 nan 8.300 nan 0.000 0.557 34 R N 0.703 121.296 120.500 0.155 0.000 2.522 34 R HA 0.369 4.709 4.340 -0.000 0.000 0.284 34 R C 1.374 177.735 176.300 0.103 0.000 1.032 34 R CA 1.391 57.553 56.100 0.104 0.000 1.049 34 R CB 0.039 30.351 30.300 0.021 0.000 0.956 34 R HN 0.506 nan 8.270 nan 0.000 0.422 35 G N 2.435 111.291 108.800 0.094 0.000 2.195 35 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 35 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 35 G C -0.191 174.772 174.900 0.105 0.000 0.984 35 G CA 0.255 45.400 45.100 0.075 0.000 0.633 35 G HN 0.632 nan 8.290 nan 0.000 0.525 36 E N 1.667 121.972 120.200 0.175 0.000 2.283 36 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 36 E C -2.139 174.585 176.600 0.208 0.000 1.045 36 E CA -1.626 54.871 56.400 0.162 0.000 0.884 36 E CB 1.222 31.016 29.700 0.156 0.000 1.106 36 E HN 0.234 nan 8.360 nan 0.000 0.408 37 P HA 0.093 nan 4.420 nan 0.000 0.279 37 P C -1.390 176.016 177.300 0.177 0.000 1.239 37 P CA 0.153 63.339 63.100 0.145 0.000 0.789 37 P CB 0.454 32.198 31.700 0.074 0.000 0.933 38 Y N 0.264 120.570 120.300 0.011 0.000 2.429 38 Y HA 0.154 4.704 4.550 -0.000 0.000 0.342 38 Y C 1.419 177.363 175.900 0.073 0.000 1.004 38 Y CA -0.807 57.306 58.100 0.023 0.000 1.075 38 Y CB 2.098 40.553 38.460 -0.008 0.000 1.214 38 Y HN 0.532 nan 8.280 nan 0.000 0.455 39 W N 3.358 124.656 121.300 -0.004 0.000 2.355 39 W HA -0.146 4.513 4.660 -0.000 0.000 0.309 39 W C 1.032 177.548 176.519 -0.007 0.000 1.206 39 W CA 1.667 58.991 57.345 -0.036 0.000 1.284 39 W CB -0.039 29.368 29.460 -0.089 0.000 1.145 39 W HN 0.773 nan 8.180 nan 0.000 0.502 40 A N 2.002 124.851 122.820 0.048 0.000 2.596 40 A HA -0.272 4.048 4.320 -0.000 0.000 0.300 40 A C 0.023 177.413 177.584 -0.323 0.000 1.495 40 A CA 1.897 53.877 52.037 -0.096 0.000 0.769 40 A CB -1.768 17.182 19.000 -0.083 0.000 1.047 40 A HN 0.576 nan 8.150 nan 0.000 0.436 41 R N -1.819 118.390 120.500 -0.484 0.000 2.766 41 R HA 0.524 4.864 4.340 -0.000 0.000 0.270 41 R C -3.135 173.080 176.300 -0.142 0.000 1.035 41 R CA -2.252 53.522 56.100 -0.542 0.000 0.911 41 R CB 1.135 30.735 30.300 -1.166 0.000 1.243 41 R HN 0.100 nan 8.270 nan 0.000 0.460 42 P HA 0.010 nan 4.420 nan 0.000 0.266 42 P C -0.888 176.546 177.300 0.223 0.000 1.195 42 P CA -0.067 63.034 63.100 0.001 0.000 0.768 42 P CB 0.503 32.101 31.700 -0.170 0.000 0.838 43 V N 6.418 126.407 119.914 0.125 0.000 2.364 43 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 43 V C -1.981 174.111 176.094 -0.003 0.000 1.036 43 V CA -1.652 60.693 62.300 0.075 0.000 0.880 43 V CB 0.964 32.780 31.823 -0.012 0.000 0.991 43 V HN 0.538 nan 8.190 nan 0.000 0.460 44 P HA 0.298 nan 4.420 nan 0.000 0.278 44 P C 0.405 177.771 177.300 0.110 0.000 1.238 44 P CA 0.029 63.136 63.100 0.012 0.000 0.794 44 P CB 0.772 32.436 31.700 -0.060 0.000 0.955 45 G N 1.199 110.177 108.800 0.298 0.000 2.699 45 G HA2 0.335 4.295 3.960 -0.000 0.000 0.246 45 G HA3 0.335 4.295 3.960 -0.000 0.000 0.246 45 G C -1.349 173.510 174.900 -0.069 0.000 1.219 45 G CA 0.065 45.240 45.100 0.126 0.000 0.866 45 G HN 0.439 nan 8.290 nan 0.000 0.572 46 F N -0.156 119.420 119.950 -0.625 0.000 2.578 46 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 46 F C 0.377 175.851 175.800 -0.544 0.000 1.094 46 F CA 0.672 58.422 58.000 -0.417 0.000 0.923 46 F CB 1.945 40.837 39.000 -0.179 0.000 1.230 46 F HN 1.223 nan 8.300 nan 0.000 0.450 47 G N 3.582 111.784 108.800 -0.997 0.000 2.293 47 G HA2 0.049 4.009 3.960 -0.000 0.000 0.282 47 G HA3 0.049 4.009 3.960 -0.000 0.000 0.282 47 G C -1.833 172.981 174.900 -0.144 0.000 1.299 47 G CA -0.831 43.934 45.100 -0.558 0.000 1.018 47 G HN 0.710 nan 8.290 nan 0.000 0.478 48 D N 1.746 122.160 120.400 0.023 0.000 2.346 48 D HA 0.363 5.003 4.640 -0.000 0.000 0.260 48 D C -0.459 175.921 176.300 0.133 0.000 1.252 48 D CA -1.526 52.516 54.000 0.071 0.000 0.895 48 D CB 1.506 42.350 40.800 0.072 0.000 1.097 48 D HN 0.085 nan 8.370 nan 0.000 0.489 49 P HA -0.086 nan 4.420 nan 0.000 0.225 49 P C 0.333 177.618 177.300 -0.025 0.000 1.148 49 P CA 0.712 63.820 63.100 0.013 0.000 0.779 49 P CB 0.571 32.285 31.700 0.023 0.000 0.780 50 E N -0.435 119.769 120.200 0.007 0.000 2.437 50 E HA 0.268 4.618 4.350 -0.000 0.000 0.195 50 E C 0.592 177.195 176.600 0.005 0.000 1.029 50 E CA -0.508 55.891 56.400 -0.000 0.000 0.948 50 E CB 0.185 29.892 29.700 0.012 0.000 1.082 50 E HN 0.141 nan 8.360 nan 0.000 0.456 51 A N 0.963 123.790 122.820 0.012 0.000 2.531 51 A HA 0.045 4.365 4.320 -0.000 0.000 0.236 51 A C 1.161 178.733 177.584 -0.020 0.000 1.062 51 A CA 0.235 52.285 52.037 0.022 0.000 0.760 51 A CB 0.341 19.386 19.000 0.075 0.000 0.995 51 A HN 0.166 nan 8.150 nan 0.000 0.501 52 R N 0.884 121.375 120.500 -0.015 0.000 2.282 52 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 52 R C -0.415 175.844 176.300 -0.069 0.000 0.909 52 R CA 0.416 56.493 56.100 -0.038 0.000 1.039 52 R CB 0.180 30.472 30.300 -0.013 0.000 1.015 52 R HN 0.737 nan 8.270 nan 0.000 0.513 53 I N 1.695 122.239 120.570 -0.042 0.000 2.465 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 53 I C -0.971 175.141 176.117 -0.009 0.000 1.014 53 I CA -0.843 60.432 61.300 -0.042 0.000 1.093 53 I CB 2.344 40.342 38.000 -0.005 0.000 1.267 53 I HN -0.118 nan 8.210 nan 0.000 0.431 54 L N 7.406 128.606 121.223 -0.039 0.000 2.349 54 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 54 L C -1.507 175.483 176.870 0.201 0.000 0.996 54 L CA -0.736 54.157 54.840 0.088 0.000 0.825 54 L CB 1.681 43.725 42.059 -0.026 0.000 1.243 54 L HN 0.418 nan 8.230 nan 0.000 0.412 55 L N 6.186 127.574 121.223 0.274 0.000 2.265 55 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 55 L C -0.653 176.501 176.870 0.473 0.000 1.033 55 L CA 0.090 55.120 54.840 0.316 0.000 0.814 55 L CB 0.966 43.156 42.059 0.219 0.000 1.203 55 L HN 0.409 nan 8.230 nan 0.000 0.423 56 F N 2.903 123.031 119.950 0.298 0.000 2.332 56 F HA 0.678 5.205 4.527 -0.000 0.000 0.368 56 F C 0.812 176.813 175.800 0.335 0.000 1.110 56 F CA -0.663 57.520 58.000 0.304 0.000 1.087 56 F CB 0.934 40.103 39.000 0.283 0.000 1.235 56 F HN 0.508 nan 8.300 nan 0.000 0.470 57 G N 4.072 112.929 108.800 0.095 0.000 2.510 57 G HA2 0.275 4.235 3.960 -0.000 0.000 0.280 57 G HA3 0.275 4.235 3.960 -0.000 0.000 0.280 57 G C 0.236 175.093 174.900 -0.071 0.000 1.386 57 G CA -0.341 44.866 45.100 0.178 0.000 1.047 57 G HN 0.644 nan 8.290 nan 0.000 0.527 58 L N -0.832 120.417 121.223 0.043 0.000 2.187 58 L HA 0.675 5.015 4.340 -0.000 0.000 0.197 58 L C 1.038 177.828 176.870 -0.132 0.000 1.090 58 L CA 1.881 56.671 54.840 -0.083 0.000 0.781 58 L CB -0.682 41.282 42.059 -0.157 0.000 0.956 58 L HN 0.974 nan 8.230 nan 0.000 0.463 59 A N -1.728 121.017 122.820 -0.126 0.000 2.515 59 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 59 A C -2.775 174.736 177.584 -0.123 0.000 1.065 59 A CA -0.744 51.225 52.037 -0.114 0.000 0.641 59 A CB -0.360 18.599 19.000 -0.070 0.000 1.306 59 A HN 0.102 nan 8.150 nan 0.000 0.441 60 P HA 0.416 nan 4.420 nan 0.000 0.271 60 P C 0.224 177.503 177.300 -0.035 0.000 1.216 60 P CA 0.387 63.438 63.100 -0.082 0.000 0.776 60 P CB 0.847 32.531 31.700 -0.027 0.000 0.881 61 G N 1.392 110.170 108.800 -0.038 0.000 2.395 61 G HA2 0.371 4.331 3.960 -0.000 0.000 0.283 61 G HA3 0.371 4.331 3.960 -0.000 0.000 0.283 61 G C 1.127 176.019 174.900 -0.014 0.000 1.178 61 G CA -0.026 45.078 45.100 0.008 0.000 0.837 61 G HN 0.509 nan 8.290 nan 0.000 0.518 62 A N 1.424 124.220 122.820 -0.039 0.000 1.903 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 62 A C 1.608 178.962 177.584 -0.384 0.000 1.191 62 A CA 1.597 53.480 52.037 -0.257 0.000 0.638 62 A CB -0.448 18.302 19.000 -0.417 0.000 0.823 62 A HN 0.715 nan 8.150 nan 0.000 0.451 63 H N -1.603 117.557 119.070 0.150 0.000 2.528 63 H HA 0.313 4.869 4.556 -0.000 0.000 0.282 63 H C 1.353 176.632 175.328 -0.082 0.000 1.097 63 H CA 0.389 56.500 56.048 0.106 0.000 1.121 63 H CB -0.176 29.773 29.762 0.312 0.000 1.590 63 H HN 0.477 nan 8.280 nan 0.000 0.553 64 G N 0.790 109.583 108.800 -0.012 0.000 3.387 64 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.195 64 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.195 64 G C 1.420 176.244 174.900 -0.126 0.000 1.853 64 G CA 0.443 45.513 45.100 -0.051 0.000 0.879 64 G HN 0.296 nan 8.290 nan 0.000 0.651 65 S N 0.419 116.051 115.700 -0.114 0.000 2.442 65 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 65 S C 1.882 176.436 174.600 -0.076 0.000 1.007 65 S CA 1.730 59.843 58.200 -0.146 0.000 0.965 65 S CB -0.425 62.672 63.200 -0.172 0.000 0.773 65 S HN 0.455 nan 8.310 nan 0.000 0.504 66 N N 1.869 120.557 118.700 -0.019 0.000 2.381 66 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 66 N C 1.769 177.339 175.510 0.100 0.000 1.025 66 N CA 1.145 54.248 53.050 0.089 0.000 0.888 66 N CB -0.232 38.288 38.487 0.056 0.000 0.965 66 N HN 0.635 nan 8.380 nan 0.000 0.438 67 R N -0.982 119.441 120.500 -0.128 0.000 2.087 67 R HA 0.030 4.369 4.340 -0.000 0.000 0.216 67 R C 1.791 177.897 176.300 -0.323 0.000 1.114 67 R CA 1.594 57.411 56.100 -0.470 0.000 1.002 67 R CB -0.423 29.297 30.300 -0.967 0.000 0.903 67 R HN 0.382 nan 8.270 nan 0.000 0.445 68 T N -3.339 111.030 114.554 -0.308 0.000 3.014 68 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 68 T C 1.437 175.924 174.700 -0.355 0.000 1.078 68 T CA 0.790 62.708 62.100 -0.303 0.000 1.135 68 T CB 0.358 69.039 68.868 -0.311 0.000 0.895 68 T HN 0.470 nan 8.240 nan 0.000 0.480 69 G N 1.332 109.876 108.800 -0.427 0.000 2.176 69 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 69 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 69 G C 0.093 174.562 174.900 -0.719 0.000 0.979 69 G CA 0.107 44.632 45.100 -0.959 0.000 0.641 69 G HN 0.854 nan 8.290 nan 0.000 0.530 70 R N 0.577 120.795 120.500 -0.470 0.000 2.561 70 R HA 0.550 4.890 4.340 -0.000 0.000 0.297 70 R C -2.820 173.326 176.300 -0.258 0.000 0.969 70 R CA -2.211 53.642 56.100 -0.413 0.000 0.879 70 R CB 1.843 31.808 30.300 -0.558 0.000 1.178 70 R HN -0.018 nan 8.270 nan 0.000 0.445 71 P HA -0.073 nan 4.420 nan 0.000 0.263 71 P C -0.665 176.678 177.300 0.071 0.000 1.168 71 P CA 0.687 63.709 63.100 -0.131 0.000 0.759 71 P CB 0.031 31.718 31.700 -0.021 0.000 0.782 72 F N -0.744 119.221 119.950 0.025 0.000 3.106 72 F HA -0.259 4.268 4.527 -0.000 0.000 0.281 72 F C 0.437 176.344 175.800 0.178 0.000 0.869 72 F CA 0.834 58.876 58.000 0.069 0.000 1.014 72 F CB -2.400 36.580 39.000 -0.034 0.000 1.131 72 F HN 0.208 nan 8.300 nan 0.000 0.546 73 T N 0.053 114.700 114.554 0.154 0.000 2.758 73 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 73 T C 0.844 175.507 174.700 -0.062 0.000 0.981 73 T CA 0.158 62.273 62.100 0.024 0.000 0.965 73 T CB 1.509 70.272 68.868 -0.175 0.000 0.927 73 T HN 0.724 nan 8.240 nan 0.000 0.448 74 G N 3.263 112.041 108.800 -0.037 0.000 2.144 74 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 74 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 74 G C -0.322 174.590 174.900 0.021 0.000 0.988 74 G CA 0.052 45.105 45.100 -0.079 0.000 0.659 74 G HN 0.879 nan 8.290 nan 0.000 0.522 75 D N -1.958 118.499 120.400 0.095 0.000 2.744 75 D HA 0.756 5.396 4.640 -0.000 0.000 0.304 75 D C 1.311 177.703 176.300 0.153 0.000 1.179 75 D CA 0.260 54.347 54.000 0.146 0.000 1.024 75 D CB 0.645 41.532 40.800 0.145 0.000 1.453 75 D HN 0.717 nan 8.370 nan 0.000 0.529 76 A N -0.065 122.842 122.820 0.146 0.000 1.972 76 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 76 A C 1.984 179.653 177.584 0.143 0.000 1.169 76 A CA 1.990 54.105 52.037 0.129 0.000 0.635 76 A CB -1.012 18.046 19.000 0.097 0.000 0.810 76 A HN 0.434 nan 8.150 nan 0.000 0.446 77 S N -0.495 115.303 115.700 0.163 0.000 2.368 77 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 77 S C 2.055 176.759 174.600 0.173 0.000 1.030 77 S CA 1.184 59.486 58.200 0.170 0.000 0.999 77 S CB -0.567 62.824 63.200 0.319 0.000 0.844 77 S HN 0.765 nan 8.310 nan 0.000 0.459 78 G N 1.044 109.991 108.800 0.245 0.000 2.403 78 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 78 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 78 G C 1.524 176.574 174.900 0.250 0.000 1.154 78 G CA 0.743 46.017 45.100 0.288 0.000 0.784 78 G HN 0.555 nan 8.290 nan 0.000 0.538 79 A N 0.148 123.085 122.820 0.196 0.000 1.978 79 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 79 A C 2.083 179.758 177.584 0.152 0.000 1.170 79 A CA 1.535 53.665 52.037 0.155 0.000 0.636 79 A CB -0.414 18.666 19.000 0.134 0.000 0.810 79 A HN 0.446 nan 8.150 nan 0.000 0.448 80 F N -0.599 119.347 119.950 -0.006 0.000 2.188 80 F HA 0.100 4.627 4.527 -0.000 0.000 0.289 80 F C 1.802 177.540 175.800 -0.105 0.000 1.082 80 F CA 1.214 59.180 58.000 -0.058 0.000 1.282 80 F CB -0.201 38.732 39.000 -0.112 0.000 1.060 80 F HN 0.177 nan 8.300 nan 0.000 0.493 81 L N -0.198 120.993 121.223 -0.055 0.000 1.994 81 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 81 L C 2.088 178.822 176.870 -0.227 0.000 1.071 81 L CA 1.994 56.664 54.840 -0.283 0.000 0.745 81 L CB -1.326 40.388 42.059 -0.574 0.000 0.892 81 L HN 0.207 nan 8.230 nan 0.000 0.431 82 Y N 0.003 120.266 120.300 -0.061 0.000 2.165 82 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 82 Y C -0.323 175.570 175.900 -0.012 0.000 1.155 82 Y CA 1.800 59.887 58.100 -0.023 0.000 1.164 82 Y CB -2.078 36.373 38.460 -0.014 0.000 0.978 82 Y HN 0.313 nan 8.280 nan 0.000 0.513 83 P HA -0.139 nan 4.420 nan 0.000 0.217 83 P C 1.483 178.811 177.300 0.048 0.000 1.150 83 P CA 1.463 64.599 63.100 0.060 0.000 0.832 83 P CB -0.042 31.657 31.700 -0.002 0.000 0.787 84 L N -1.588 119.610 121.223 -0.042 0.000 2.141 84 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 84 L C 2.379 179.262 176.870 0.023 0.000 1.094 84 L CA 1.114 55.931 54.840 -0.038 0.000 0.763 84 L CB -0.901 41.108 42.059 -0.083 0.000 0.908 84 L HN -0.015 nan 8.230 nan 0.000 0.437 85 L N -0.909 120.344 121.223 0.049 0.000 2.046 85 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 85 L C 2.775 179.695 176.870 0.082 0.000 1.077 85 L CA 1.290 56.163 54.840 0.056 0.000 0.747 85 L CB -0.789 41.312 42.059 0.070 0.000 0.896 85 L HN 0.406 nan 8.230 nan 0.000 0.432 86 H N 0.631 119.728 119.070 0.045 0.000 2.357 86 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 86 H C 1.940 177.288 175.328 0.033 0.000 1.082 86 H CA 1.633 57.710 56.048 0.048 0.000 1.342 86 H CB 0.311 30.102 29.762 0.048 0.000 1.389 86 H HN 0.432 nan 8.280 nan 0.000 0.511 87 E N 0.106 120.344 120.200 0.063 0.000 2.204 87 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 87 E C 1.904 178.474 176.600 -0.051 0.000 0.990 87 E CA 0.673 57.076 56.400 0.005 0.000 0.821 87 E CB 0.042 29.755 29.700 0.022 0.000 0.750 87 E HN 0.451 nan 8.360 nan 0.000 0.477 88 A N 0.322 123.113 122.820 -0.048 0.000 2.251 88 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 88 A C 1.562 179.112 177.584 -0.057 0.000 1.187 88 A CA 0.629 52.634 52.037 -0.054 0.000 0.823 88 A CB -0.179 18.787 19.000 -0.056 0.000 0.846 88 A HN 0.285 nan 8.150 nan 0.000 0.486 89 G N -0.928 107.817 108.800 -0.093 0.000 2.176 89 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.252 89 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.252 89 G C 0.373 175.297 174.900 0.040 0.000 1.024 89 G CA 0.466 45.523 45.100 -0.073 0.000 0.755 89 G HN 0.561 nan 8.290 nan 0.000 0.507 90 L N 0.495 121.746 121.223 0.046 0.000 2.857 90 L HA 0.436 4.776 4.340 -0.000 0.000 0.249 90 L C 1.066 177.967 176.870 0.052 0.000 1.172 90 L CA 0.582 55.482 54.840 0.100 0.000 0.980 90 L CB 0.171 42.257 42.059 0.046 0.000 1.299 90 L HN 0.532 nan 8.230 nan 0.000 0.535 91 S N -2.919 112.805 115.700 0.040 0.000 2.615 91 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 91 S C 0.609 175.210 174.600 0.003 0.000 1.161 91 S CA -0.036 58.070 58.200 -0.157 0.000 0.817 91 S CB 1.489 64.725 63.200 0.061 0.000 1.131 91 S HN 0.056 nan 8.310 nan 0.000 0.467 92 S N 0.052 115.674 115.700 -0.131 0.000 2.436 92 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 92 S C 0.490 175.227 174.600 0.228 0.000 1.014 92 S CA 0.642 58.932 58.200 0.149 0.000 0.950 92 S CB -0.833 62.404 63.200 0.060 0.000 0.784 92 S HN 1.061 nan 8.310 nan 0.000 0.504 93 K N -0.769 119.716 120.400 0.140 0.000 2.575 93 K HA 0.467 4.787 4.320 -0.000 0.000 0.279 93 K C -3.195 173.289 176.600 -0.193 0.000 0.969 93 K CA -1.868 54.339 56.287 -0.134 0.000 0.868 93 K CB 0.935 33.368 32.500 -0.112 0.000 1.457 93 K HN -0.287 nan 8.250 nan 0.000 0.426 94 P HA -0.128 nan 4.420 nan 0.000 0.216 94 P C -0.563 176.704 177.300 -0.054 0.000 1.150 94 P CA 1.314 64.311 63.100 -0.171 0.000 0.837 94 P CB 0.211 31.782 31.700 -0.215 0.000 0.786 95 E N -0.962 119.168 120.200 -0.117 0.000 2.222 95 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 95 E C -0.397 176.024 176.600 -0.298 0.000 0.982 95 E CA -0.461 55.851 56.400 -0.147 0.000 0.842 95 E CB 1.552 31.181 29.700 -0.118 0.000 1.144 95 E HN -0.239 nan 8.360 nan 0.000 0.397 96 S N 2.160 117.577 115.700 -0.472 0.000 2.530 96 S HA 0.573 5.043 4.470 -0.000 0.000 0.322 96 S C -0.957 173.394 174.600 -0.416 0.000 1.085 96 S CA -0.639 57.152 58.200 -0.682 0.000 1.096 96 S CB -0.039 62.252 63.200 -1.515 0.000 0.988 96 S HN 0.329 nan 8.310 nan 0.000 0.466 97 L N 6.443 127.471 121.223 -0.325 0.000 2.385 97 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 97 L C -2.178 174.539 176.870 -0.256 0.000 0.990 97 L CA -2.538 52.157 54.840 -0.243 0.000 0.821 97 L CB 2.452 44.410 42.059 -0.168 0.000 1.279 97 L HN 0.497 nan 8.230 nan 0.000 0.412 98 P HA -0.024 nan 4.420 nan 0.000 0.262 98 P C 0.775 177.962 177.300 -0.188 0.000 1.182 98 P CA 0.888 63.835 63.100 -0.255 0.000 0.761 98 P CB 0.904 32.458 31.700 -0.243 0.000 0.795 99 G N 2.265 110.959 108.800 -0.176 0.000 2.184 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 99 G C 0.118 174.966 174.900 -0.086 0.000 0.975 99 G CA 0.490 45.523 45.100 -0.112 0.000 0.642 99 G HN 0.767 nan 8.290 nan 0.000 0.536 100 D N 0.385 120.720 120.400 -0.107 0.000 2.440 100 D HA 0.442 5.082 4.640 -0.000 0.000 0.269 100 D C 0.817 177.097 176.300 -0.034 0.000 1.249 100 D CA 0.092 54.046 54.000 -0.077 0.000 1.055 100 D CB 0.140 40.877 40.800 -0.105 0.000 1.104 100 D HN 0.221 nan 8.370 nan 0.000 0.561 101 D N -1.097 119.293 120.400 -0.017 0.000 2.525 101 D HA 0.119 4.759 4.640 -0.000 0.000 0.229 101 D C 0.279 176.599 176.300 0.034 0.000 1.202 101 D CA -0.688 53.322 54.000 0.018 0.000 0.828 101 D CB -0.789 40.020 40.800 0.015 0.000 1.008 101 D HN 0.221 nan 8.370 nan 0.000 0.493 102 L N 1.510 122.755 121.223 0.037 0.000 2.540 102 L HA 0.179 4.519 4.340 -0.000 0.000 0.276 102 L C -0.244 176.682 176.870 0.094 0.000 1.212 102 L CA 0.520 55.391 54.840 0.051 0.000 0.893 102 L CB 0.199 42.267 42.059 0.015 0.000 1.138 102 L HN -0.059 nan 8.230 nan 0.000 0.491 103 R N 6.261 126.727 120.500 -0.057 0.000 2.562 103 R HA 0.563 4.903 4.340 -0.000 0.000 0.298 103 R C -1.165 174.864 176.300 -0.451 0.000 0.961 103 R CA -0.770 55.203 56.100 -0.211 0.000 0.881 103 R CB 1.335 31.532 30.300 -0.172 0.000 1.159 103 R HN 0.669 nan 8.270 nan 0.000 0.450 104 L N 3.390 124.385 121.223 -0.380 0.000 2.307 104 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 104 L C -0.788 175.918 176.870 -0.272 0.000 1.023 104 L CA -1.002 53.647 54.840 -0.318 0.000 0.810 104 L CB 0.937 42.926 42.059 -0.115 0.000 1.231 104 L HN 0.410 nan 8.230 nan 0.000 0.423 105 Y N 1.103 121.421 120.300 0.030 0.000 2.491 105 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 105 Y C 1.129 177.035 175.900 0.010 0.000 0.969 105 Y CA -0.875 57.233 58.100 0.013 0.000 1.241 105 Y CB 1.150 39.613 38.460 0.006 0.000 1.105 105 Y HN 0.858 nan 8.280 nan 0.000 0.503 106 G N 1.507 110.399 108.800 0.153 0.000 2.159 106 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 106 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 106 G C -0.487 174.455 174.900 0.069 0.000 0.977 106 G CA 0.202 45.355 45.100 0.088 0.000 0.652 106 G HN 0.520 nan 8.290 nan 0.000 0.531 107 V N -0.380 119.582 119.914 0.080 0.000 2.823 107 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 107 V C -0.642 175.539 176.094 0.145 0.000 1.072 107 V CA -1.120 61.234 62.300 0.091 0.000 0.937 107 V CB 2.175 34.037 31.823 0.066 0.000 1.013 107 V HN 0.402 nan 8.190 nan 0.000 0.430 108 Y N 3.780 124.104 120.300 0.038 0.000 2.492 108 Y HA 0.784 5.334 4.550 -0.000 0.000 0.346 108 Y C -1.244 174.747 175.900 0.152 0.000 0.997 108 Y CA -0.862 57.278 58.100 0.067 0.000 1.025 108 Y CB 1.859 40.346 38.460 0.044 0.000 1.263 108 Y HN 0.536 nan 8.280 nan 0.000 0.454 109 L N 5.474 126.600 121.223 -0.163 0.000 2.365 109 L HA 0.798 5.137 4.340 -0.000 0.000 0.273 109 L C -0.194 176.721 176.870 0.074 0.000 1.000 109 L CA -0.568 54.339 54.840 0.111 0.000 0.819 109 L CB 2.038 44.237 42.059 0.233 0.000 1.284 109 L HN 0.790 nan 8.230 nan 0.000 0.418 110 T N 0.950 115.672 114.554 0.279 0.000 2.649 110 T HA 0.874 5.224 4.350 -0.000 0.000 0.305 110 T C -1.902 172.816 174.700 0.030 0.000 1.409 110 T CA 0.168 62.398 62.100 0.217 0.000 1.021 110 T CB 1.875 71.012 68.868 0.448 0.000 1.726 110 T HN 0.832 nan 8.240 nan 0.000 0.475 111 A N -0.368 122.346 122.820 -0.178 0.000 2.602 111 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 111 A C 0.978 178.122 177.584 -0.733 0.000 1.114 111 A CA 0.261 51.929 52.037 -0.614 0.000 0.683 111 A CB 0.422 19.224 19.000 -0.330 0.000 1.281 111 A HN 1.367 nan 8.150 nan 0.000 0.416 112 A N -0.414 121.927 122.820 -0.798 0.000 1.902 112 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 112 A C 0.810 178.391 177.584 -0.006 0.000 1.181 112 A CA 2.088 53.980 52.037 -0.242 0.000 0.623 112 A CB -0.459 18.498 19.000 -0.070 0.000 0.818 112 A HN 1.228 nan 8.150 nan 0.000 0.443 113 V N -0.853 119.032 119.914 -0.048 0.000 2.680 113 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 113 V C 0.583 176.678 176.094 0.001 0.000 1.052 113 V CA -0.664 61.648 62.300 0.020 0.000 0.908 113 V CB 1.682 33.509 31.823 0.007 0.000 1.001 113 V HN 0.481 nan 8.190 nan 0.000 0.431 114 R N 1.276 121.799 120.500 0.038 0.000 2.432 114 R HA 0.357 4.697 4.340 -0.000 0.000 0.260 114 R C -0.401 175.906 176.300 0.011 0.000 0.935 114 R CA 0.027 56.133 56.100 0.010 0.000 1.080 114 R CB 0.504 30.804 30.300 -0.001 0.000 1.155 114 R HN 0.584 nan 8.270 nan 0.000 0.531 115 C N 1.082 120.397 119.300 0.026 0.000 2.498 115 C HA 0.602 5.062 4.460 -0.000 0.000 0.316 115 C C 0.522 175.551 174.990 0.066 0.000 1.209 115 C CA -1.455 57.589 59.018 0.042 0.000 1.518 115 C CB 1.404 29.169 27.740 0.043 0.000 2.147 115 C HN 0.488 nan 8.230 nan 0.000 0.483 116 A N 5.765 128.642 122.820 0.096 0.000 2.561 116 A HA 0.411 4.731 4.320 -0.000 0.000 0.251 116 A C -2.218 175.533 177.584 0.278 0.000 1.062 116 A CA 0.101 52.236 52.037 0.164 0.000 0.761 116 A CB -0.380 18.719 19.000 0.166 0.000 0.986 116 A HN 0.673 nan 8.150 nan 0.000 0.510 117 P HA 0.443 nan 4.420 nan 0.000 0.296 117 P C -3.005 174.077 177.300 -0.363 0.000 1.310 117 P CA -2.414 60.644 63.100 -0.070 0.000 0.900 117 P CB 1.317 32.970 31.700 -0.079 0.000 1.111 118 P HA -0.008 nan 4.420 nan 0.000 0.265 118 P C 0.245 177.235 177.300 -0.517 0.000 1.193 118 P CA 0.636 62.974 63.100 -1.271 0.000 0.765 118 P CB -0.001 30.936 31.700 -1.271 0.000 0.823 119 K N 2.023 122.232 120.400 -0.319 0.000 3.193 119 K HA -0.260 4.060 4.320 -0.000 0.000 0.294 119 K C -0.042 176.495 176.600 -0.105 0.000 1.185 119 K CA 0.740 56.940 56.287 -0.145 0.000 0.866 119 K CB -2.450 29.955 32.500 -0.159 0.000 1.227 119 K HN 0.662 nan 8.250 nan 0.000 0.467 120 N N -0.841 117.803 118.700 -0.093 0.000 2.725 120 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 120 N C -0.258 175.189 175.510 -0.106 0.000 1.103 120 N CA 1.629 54.632 53.050 -0.078 0.000 0.707 120 N CB -0.583 37.863 38.487 -0.068 0.000 1.043 120 N HN 0.454 nan 8.380 nan 0.000 0.553 121 K N 1.005 121.329 120.400 -0.126 0.000 2.626 121 K HA 0.338 4.657 4.320 -0.000 0.000 0.223 121 K C -2.604 173.931 176.600 -0.109 0.000 0.992 121 K CA -1.603 54.617 56.287 -0.113 0.000 1.024 121 K CB 1.368 33.802 32.500 -0.111 0.000 1.225 121 K HN -0.092 nan 8.250 nan 0.000 0.498 122 P HA 0.122 nan 4.420 nan 0.000 0.274 122 P C -0.433 176.837 177.300 -0.049 0.000 1.237 122 P CA -0.319 62.745 63.100 -0.061 0.000 0.793 122 P CB 0.844 32.523 31.700 -0.034 0.000 0.977 123 T N -1.549 112.981 114.554 -0.040 0.000 2.849 123 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 123 T C -1.835 172.858 174.700 -0.012 0.000 1.004 123 T CA -1.675 60.407 62.100 -0.030 0.000 1.021 123 T CB 0.081 68.932 68.868 -0.029 0.000 1.013 123 T HN 0.151 nan 8.240 nan 0.000 0.527 124 P HA -0.078 nan 4.420 nan 0.000 0.218 124 P C 1.398 178.704 177.300 0.010 0.000 1.148 124 P CA 0.945 64.046 63.100 0.003 0.000 0.822 124 P CB 0.107 31.808 31.700 0.001 0.000 0.784 125 E N 0.139 120.343 120.200 0.006 0.000 2.107 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 125 E C 1.647 178.260 176.600 0.022 0.000 0.982 125 E CA 0.951 57.358 56.400 0.011 0.000 0.809 125 E CB -0.159 29.545 29.700 0.007 0.000 0.756 125 E HN 0.293 nan 8.360 nan 0.000 0.459 126 E N 0.350 120.562 120.200 0.021 0.000 2.106 126 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 126 E C 2.231 178.863 176.600 0.053 0.000 0.984 126 E CA 0.732 57.153 56.400 0.036 0.000 0.806 126 E CB 0.021 29.733 29.700 0.022 0.000 0.750 126 E HN 0.297 nan 8.360 nan 0.000 0.458 127 L N 0.633 121.881 121.223 0.043 0.000 2.056 127 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 127 L C 2.557 179.468 176.870 0.068 0.000 1.078 127 L CA 1.182 56.058 54.840 0.060 0.000 0.749 127 L CB -0.242 41.845 42.059 0.048 0.000 0.901 127 L HN 0.029 nan 8.230 nan 0.000 0.433 128 R N -0.318 120.210 120.500 0.047 0.000 2.096 128 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 128 R C 2.361 178.682 176.300 0.036 0.000 1.127 128 R CA 1.272 57.394 56.100 0.037 0.000 0.968 128 R CB -0.484 29.828 30.300 0.020 0.000 0.861 128 R HN 0.379 nan 8.270 nan 0.000 0.440 129 A N 0.450 123.299 122.820 0.048 0.000 1.855 129 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 129 A C 2.309 179.948 177.584 0.091 0.000 1.191 129 A CA 1.368 53.437 52.037 0.053 0.000 0.613 129 A CB -1.002 18.042 19.000 0.073 0.000 0.829 129 A HN 0.484 nan 8.150 nan 0.000 0.442 130 C N -0.505 118.894 119.300 0.165 0.000 2.437 130 C HA 0.251 4.711 4.460 -0.000 0.000 0.283 130 C C 3.049 178.188 174.990 0.249 0.000 1.424 130 C CA 0.384 59.583 59.018 0.301 0.000 1.782 130 C CB -1.590 26.312 27.740 0.270 0.000 1.833 130 C HN 0.641 nan 8.230 nan 0.000 0.532 131 A N 1.565 124.470 122.820 0.141 0.000 2.024 131 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 131 A C 2.254 179.873 177.584 0.059 0.000 1.164 131 A CA 1.694 53.801 52.037 0.117 0.000 0.643 131 A CB -0.598 18.447 19.000 0.076 0.000 0.806 131 A HN 0.837 nan 8.150 nan 0.000 0.451 132 R N -1.587 118.887 120.500 -0.044 0.000 2.120 132 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 132 R C 1.828 178.021 176.300 -0.178 0.000 1.123 132 R CA 1.559 57.542 56.100 -0.194 0.000 0.975 132 R CB -0.654 29.411 30.300 -0.391 0.000 0.866 132 R HN 0.627 nan 8.270 nan 0.000 0.446 133 W N 1.427 122.805 121.300 0.130 0.000 2.436 133 W HA 0.052 4.712 4.660 -0.000 0.000 0.284 133 W C 2.273 178.875 176.519 0.138 0.000 1.225 133 W CA 1.043 58.509 57.345 0.202 0.000 1.271 133 W CB -0.123 29.501 29.460 0.274 0.000 1.114 133 W HN 0.038 nan 8.180 nan 0.000 0.559 134 T N 0.335 115.072 114.554 0.305 0.000 2.746 134 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 134 T C 1.547 176.239 174.700 -0.012 0.000 1.039 134 T CA 1.471 63.672 62.100 0.169 0.000 1.142 134 T CB -0.204 68.754 68.868 0.150 0.000 0.866 134 T HN 0.041 nan 8.240 nan 0.000 0.444 135 E N 0.817 121.026 120.200 0.015 0.000 2.051 135 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 135 E C 2.498 179.083 176.600 -0.025 0.000 0.991 135 E CA 0.766 57.171 56.400 0.009 0.000 0.799 135 E CB -0.747 28.958 29.700 0.008 0.000 0.748 135 E HN 0.325 nan 8.360 nan 0.000 0.449 136 V N 1.341 121.246 119.914 -0.014 0.000 2.307 136 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 136 V C 2.488 178.431 176.094 -0.250 0.000 1.045 136 V CA 2.058 64.325 62.300 -0.056 0.000 1.024 136 V CB -0.452 31.431 31.823 0.099 0.000 0.651 136 V HN 0.276 nan 8.190 nan 0.000 0.449 137 E N 0.070 120.065 120.200 -0.340 0.000 2.047 137 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 137 E C 2.206 178.627 176.600 -0.299 0.000 0.987 137 E CA 1.218 57.300 56.400 -0.530 0.000 0.799 137 E CB -0.113 29.419 29.700 -0.280 0.000 0.752 137 E HN 0.531 nan 8.360 nan 0.000 0.449 138 L N -0.010 121.104 121.223 -0.181 0.000 2.201 138 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 138 L C 2.477 179.294 176.870 -0.089 0.000 1.105 138 L CA 0.894 55.651 54.840 -0.137 0.000 0.775 138 L CB -0.514 41.419 42.059 -0.210 0.000 0.913 138 L HN 0.308 nan 8.230 nan 0.000 0.440 139 G N 0.024 108.767 108.800 -0.095 0.000 2.471 139 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 139 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 139 G C 1.474 176.322 174.900 -0.086 0.000 1.125 139 G CA 0.147 45.212 45.100 -0.057 0.000 0.775 139 G HN 0.295 nan 8.290 nan 0.000 0.548 140 L N 0.095 121.222 121.223 -0.160 0.000 2.611 140 L HA 0.360 4.700 4.340 -0.000 0.000 0.229 140 L C 0.298 177.057 176.870 -0.184 0.000 1.137 140 L CA 0.030 54.773 54.840 -0.162 0.000 0.901 140 L CB 0.186 42.117 42.059 -0.212 0.000 1.098 140 L HN 0.099 nan 8.230 nan 0.000 0.456 141 L N 1.498 122.612 121.223 -0.181 0.000 2.581 141 L HA 0.248 4.588 4.340 -0.000 0.000 0.241 141 L C -1.248 175.575 176.870 -0.079 0.000 1.265 141 L CA -0.976 53.752 54.840 -0.186 0.000 0.954 141 L CB 0.769 42.658 42.059 -0.285 0.000 1.269 141 L HN -0.111 nan 8.230 nan 0.000 0.475 142 P HA -0.153 nan 4.420 nan 0.000 0.220 142 P C 0.606 177.905 177.300 -0.001 0.000 1.148 142 P CA 1.233 64.328 63.100 -0.009 0.000 0.803 142 P CB 0.502 32.195 31.700 -0.012 0.000 0.782 143 E N -0.156 120.030 120.200 -0.023 0.000 2.479 143 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 143 E C 0.574 177.153 176.600 -0.036 0.000 1.049 143 E CA -0.196 56.193 56.400 -0.018 0.000 0.870 143 E CB -0.170 29.520 29.700 -0.018 0.000 0.944 143 E HN 0.154 nan 8.360 nan 0.000 0.492 144 V N 2.266 122.137 119.914 -0.072 0.000 2.540 144 V HA -0.035 4.085 4.120 -0.000 0.000 0.297 144 V C 1.464 177.488 176.094 -0.118 0.000 1.024 144 V CA 0.663 62.854 62.300 -0.181 0.000 1.105 144 V CB 0.593 32.156 31.823 -0.433 0.000 0.938 144 V HN 0.141 nan 8.190 nan 0.000 0.482 145 R N 2.888 123.325 120.500 -0.104 0.000 2.342 145 R HA 0.307 4.647 4.340 -0.000 0.000 0.204 145 R C -0.562 175.772 176.300 0.056 0.000 0.882 145 R CA 0.108 56.215 56.100 0.011 0.000 1.041 145 R CB 1.003 31.328 30.300 0.041 0.000 1.188 145 R HN 0.526 nan 8.270 nan 0.000 0.598 146 V N 1.731 121.613 119.914 -0.052 0.000 2.483 146 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 146 V C -1.400 174.649 176.094 -0.075 0.000 1.027 146 V CA -0.867 61.462 62.300 0.048 0.000 0.855 146 V CB 1.401 33.257 31.823 0.056 0.000 0.995 146 V HN 0.062 nan 8.190 nan 0.000 0.424 147 Y N 3.452 123.828 120.300 0.126 0.000 2.342 147 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 147 Y C 0.140 176.142 175.900 0.170 0.000 0.965 147 Y CA -0.884 57.311 58.100 0.158 0.000 1.159 147 Y CB 1.772 40.358 38.460 0.209 0.000 1.157 147 Y HN 0.377 nan 8.280 nan 0.000 0.486 148 V N 3.821 123.910 119.914 0.292 0.000 2.328 148 V HA 0.603 4.722 4.120 -0.000 0.000 0.278 148 V C 0.173 176.490 176.094 0.373 0.000 1.021 148 V CA -1.052 61.410 62.300 0.270 0.000 0.838 148 V CB 0.882 32.817 31.823 0.188 0.000 0.999 148 V HN 0.876 nan 8.190 nan 0.000 0.447 149 A N 6.563 129.614 122.820 0.384 0.000 2.309 149 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 149 A C -0.181 177.673 177.584 0.449 0.000 1.206 149 A CA -0.338 51.975 52.037 0.461 0.000 0.850 149 A CB 0.046 19.316 19.000 0.450 0.000 1.118 149 A HN 0.858 nan 8.150 nan 0.000 0.523 150 L N 3.739 125.233 121.223 0.450 0.000 2.315 150 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 150 L C 0.874 178.039 176.870 0.492 0.000 1.088 150 L CA 0.286 55.383 54.840 0.428 0.000 0.899 150 L CB -0.312 41.922 42.059 0.291 0.000 1.277 150 L HN 1.142 nan 8.230 nan 0.000 0.431 151 G N 1.689 110.798 108.800 0.514 0.000 2.619 151 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 151 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 151 G C 0.086 174.900 174.900 -0.143 0.000 1.256 151 G CA -0.112 45.151 45.100 0.271 0.000 0.826 151 G HN 0.640 nan 8.290 nan 0.000 0.619 152 R N 0.212 120.210 120.500 -0.837 0.000 2.080 152 R HA -0.045 4.295 4.340 -0.000 0.000 0.236 152 R C 2.732 178.902 176.300 -0.217 0.000 1.137 152 R CA 2.510 58.089 56.100 -0.870 0.000 0.943 152 R CB -0.388 29.445 30.300 -0.779 0.000 0.846 152 R HN 0.616 nan 8.270 nan 0.000 0.431 153 I N 1.115 121.606 120.570 -0.132 0.000 2.118 153 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 153 I C 2.402 178.570 176.117 0.085 0.000 1.070 153 I CA 1.829 63.115 61.300 -0.022 0.000 1.327 153 I CB -1.728 36.248 38.000 -0.041 0.000 1.034 153 I HN 0.401 nan 8.210 nan 0.000 0.405 154 A N 0.712 123.614 122.820 0.138 0.000 1.883 154 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 154 A C 2.355 180.176 177.584 0.396 0.000 1.186 154 A CA 1.813 54.039 52.037 0.315 0.000 0.624 154 A CB -1.011 18.207 19.000 0.362 0.000 0.822 154 A HN 0.400 nan 8.150 nan 0.000 0.444 155 L N 0.154 121.566 121.223 0.316 0.000 1.989 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 155 L C 2.207 179.225 176.870 0.247 0.000 1.071 155 L CA 2.617 57.656 54.840 0.332 0.000 0.749 155 L CB -0.816 41.493 42.059 0.417 0.000 0.890 155 L HN 0.544 nan 8.230 nan 0.000 0.431 156 E N -0.509 119.800 120.200 0.182 0.000 2.118 156 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 156 E C 2.139 178.822 176.600 0.138 0.000 0.992 156 E CA 1.134 57.614 56.400 0.133 0.000 0.804 156 E CB -0.322 29.431 29.700 0.088 0.000 0.741 156 E HN 0.687 nan 8.360 nan 0.000 0.458 157 A N 1.076 124.011 122.820 0.192 0.000 1.902 157 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 157 A C 2.169 179.847 177.584 0.157 0.000 1.181 157 A CA 0.997 53.165 52.037 0.218 0.000 0.623 157 A CB -0.548 18.682 19.000 0.382 0.000 0.818 157 A HN 0.137 nan 8.150 nan 0.000 0.443 158 L N -0.628 120.689 121.223 0.157 0.000 2.093 158 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 158 L C 2.503 179.450 176.870 0.128 0.000 1.085 158 L CA 0.766 55.627 54.840 0.035 0.000 0.755 158 L CB -0.465 41.671 42.059 0.128 0.000 0.904 158 L HN 0.381 nan 8.230 nan 0.000 0.435 159 L N -0.473 120.826 121.223 0.126 0.000 2.046 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 159 L C 2.880 179.764 176.870 0.024 0.000 1.077 159 L CA 1.156 56.030 54.840 0.057 0.000 0.747 159 L CB -0.707 41.362 42.059 0.017 0.000 0.896 159 L HN 0.247 nan 8.230 nan 0.000 0.432 160 A N -0.463 122.375 122.820 0.030 0.000 1.902 160 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 160 A C 2.111 179.668 177.584 -0.044 0.000 1.181 160 A CA 1.930 53.969 52.037 0.004 0.000 0.623 160 A CB -0.841 18.177 19.000 0.029 0.000 0.818 160 A HN 0.532 nan 8.150 nan 0.000 0.443 161 H N -1.329 117.623 119.070 -0.197 0.000 2.319 161 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 161 H C 1.107 176.167 175.328 -0.446 0.000 1.092 161 H CA 2.119 57.935 56.048 -0.387 0.000 1.302 161 H CB -0.340 29.033 29.762 -0.649 0.000 1.373 161 H HN 0.433 nan 8.280 nan 0.000 0.497 162 F N -0.023 119.769 119.950 -0.262 0.000 2.797 162 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 162 F C 1.823 177.483 175.800 -0.233 0.000 1.130 162 F CA 0.586 58.393 58.000 -0.321 0.000 1.387 162 F CB -0.102 38.740 39.000 -0.263 0.000 1.107 162 F HN 0.394 nan 8.300 nan 0.000 0.577 163 G N 1.552 110.316 108.800 -0.060 0.000 2.323 163 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.292 163 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.292 163 G C -0.042 174.831 174.900 -0.045 0.000 1.040 163 G CA -0.031 45.038 45.100 -0.053 0.000 0.942 163 G HN 0.325 nan 8.290 nan 0.000 0.506 164 L N -0.323 120.856 121.223 -0.072 0.000 2.344 164 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 164 L C 0.863 177.686 176.870 -0.078 0.000 1.035 164 L CA -1.364 53.383 54.840 -0.155 0.000 0.807 164 L CB 1.046 42.810 42.059 -0.491 0.000 1.237 164 L HN 0.009 nan 8.230 nan 0.000 0.442 165 R N 1.796 122.316 120.500 0.032 0.000 2.389 165 R HA 0.130 4.470 4.340 -0.000 0.000 0.295 165 R C 0.731 177.124 176.300 0.154 0.000 1.075 165 R CA -0.181 55.971 56.100 0.087 0.000 1.005 165 R CB 0.744 31.094 30.300 0.085 0.000 0.987 165 R HN 0.571 nan 8.270 nan 0.000 0.452 166 K N 0.929 121.380 120.400 0.085 0.000 2.097 166 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 166 K C 1.863 178.511 176.600 0.080 0.000 1.049 166 K CA 1.930 58.272 56.287 0.091 0.000 0.933 166 K CB 0.026 32.568 32.500 0.070 0.000 0.717 166 K HN 0.625 nan 8.250 nan 0.000 0.442 167 S N 0.991 116.722 115.700 0.051 0.000 2.400 167 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 167 S C 2.114 176.692 174.600 -0.036 0.000 1.025 167 S CA 1.142 59.352 58.200 0.017 0.000 0.993 167 S CB -0.212 62.994 63.200 0.010 0.000 0.808 167 S HN 0.310 nan 8.310 nan 0.000 0.478 168 A N 0.481 123.257 122.820 -0.073 0.000 2.195 168 A HA 0.286 4.606 4.320 -0.000 0.000 0.210 168 A C 0.268 177.394 177.584 -0.764 0.000 1.165 168 A CA 0.062 51.896 52.037 -0.338 0.000 0.806 168 A CB -0.207 18.571 19.000 -0.369 0.000 0.847 168 A HN 0.682 nan 8.150 nan 0.000 0.482 169 H N 0.106 119.001 119.070 -0.292 0.000 2.380 169 H HA 0.300 4.856 4.556 -0.000 0.000 0.231 169 H C -2.819 172.443 175.328 -0.110 0.000 1.415 169 H CA -1.977 53.727 56.048 -0.574 0.000 1.433 169 H CB 0.244 29.572 29.762 -0.722 0.000 1.544 169 H HN 0.251 nan 8.280 nan 0.000 0.503 170 P HA -0.027 nan 4.420 nan 0.000 0.272 170 P C -0.230 177.257 177.300 0.312 0.000 1.230 170 P CA -0.351 62.870 63.100 0.202 0.000 0.788 170 P CB 1.190 32.973 31.700 0.138 0.000 0.949 171 F N 3.448 123.499 119.950 0.169 0.000 2.421 171 F HA 0.375 4.901 4.527 -0.000 0.000 0.358 171 F C 0.543 176.421 175.800 0.130 0.000 1.115 171 F CA -0.328 57.775 58.000 0.171 0.000 1.160 171 F CB 0.530 39.631 39.000 0.168 0.000 1.123 171 F HN 0.325 nan 8.300 nan 0.000 0.508 172 R N 4.010 124.088 120.500 -0.703 0.000 2.566 172 R HA 0.267 4.607 4.340 -0.000 0.000 0.271 172 R C -1.751 174.103 176.300 -0.743 0.000 1.071 172 R CA -1.054 54.671 56.100 -0.625 0.000 0.915 172 R CB 0.537 30.685 30.300 -0.252 0.000 1.228 172 R HN 0.731 nan 8.270 nan 0.000 0.449 173 H N 1.613 120.149 119.070 -0.891 0.000 3.070 173 H HA 0.238 4.794 4.556 -0.000 0.000 0.313 173 H C 1.406 176.467 175.328 -0.445 0.000 0.997 173 H CA 2.606 58.165 56.048 -0.814 0.000 1.438 173 H CB 0.731 29.760 29.762 -1.222 0.000 1.455 173 H HN 0.978 nan 8.280 nan 0.000 0.575 174 G N 2.462 110.746 108.800 -0.861 0.000 2.195 174 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 174 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 174 G C 0.504 175.165 174.900 -0.398 0.000 0.984 174 G CA 0.087 44.860 45.100 -0.544 0.000 0.633 174 G HN 1.027 nan 8.290 nan 0.000 0.525 175 A N 0.726 123.264 122.820 -0.469 0.000 2.531 175 A HA 0.547 4.867 4.320 -0.000 0.000 0.236 175 A C 0.316 177.516 177.584 -0.640 0.000 1.062 175 A CA 1.144 52.800 52.037 -0.636 0.000 0.760 175 A CB -0.147 18.505 19.000 -0.581 0.000 0.995 175 A HN 1.889 nan 8.150 nan 0.000 0.501 176 H N -0.818 117.856 119.070 -0.661 0.000 2.744 176 H HA 0.689 5.245 4.556 -0.000 0.000 0.339 176 H C -1.897 173.135 175.328 -0.493 0.000 1.004 176 H CA -0.964 54.813 56.048 -0.452 0.000 1.257 176 H CB 0.246 29.859 29.762 -0.247 0.000 1.552 176 H HN 0.436 nan 8.280 nan 0.000 0.522 177 Y N 2.397 122.809 120.300 0.186 0.000 2.462 177 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 177 Y C -2.528 173.456 175.900 0.141 0.000 0.976 177 Y CA -2.986 55.216 58.100 0.170 0.000 1.044 177 Y CB 2.272 40.859 38.460 0.213 0.000 1.230 177 Y HN 0.583 nan 8.280 nan 0.000 0.455 178 P HA 0.360 nan 4.420 nan 0.000 0.278 178 P C -1.013 176.270 177.300 -0.028 0.000 1.238 178 P CA -0.113 63.046 63.100 0.098 0.000 0.794 178 P CB 1.712 33.464 31.700 0.085 0.000 0.955 179 L N 3.180 124.303 121.223 -0.167 0.000 2.354 179 L HA 0.501 4.841 4.340 -0.000 0.000 0.264 179 L C -2.318 174.432 176.870 -0.200 0.000 1.008 179 L CA -2.836 51.841 54.840 -0.271 0.000 0.819 179 L CB 2.075 43.854 42.059 -0.466 0.000 1.339 179 L HN 0.161 nan 8.230 nan 0.000 0.420 180 P HA 0.069 nan 4.420 nan 0.000 0.265 180 P C 0.490 177.739 177.300 -0.086 0.000 1.187 180 P CA 0.652 63.694 63.100 -0.097 0.000 0.766 180 P CB 0.503 32.162 31.700 -0.068 0.000 0.820 181 G N 2.034 110.795 108.800 -0.064 0.000 2.147 181 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.244 181 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.244 181 G C 0.783 175.637 174.900 -0.077 0.000 1.005 181 G CA 0.367 45.437 45.100 -0.050 0.000 0.713 181 G HN 1.055 nan 8.290 nan 0.000 0.515 182 G N -1.401 107.328 108.800 -0.118 0.000 2.198 182 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 182 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 182 G C 0.496 175.185 174.900 -0.353 0.000 1.025 182 G CA 1.317 46.311 45.100 -0.176 0.000 0.769 182 G HN 0.995 nan 8.290 nan 0.000 0.507 183 R N -0.586 119.709 120.500 -0.342 0.000 2.549 183 R HA 0.724 5.063 4.340 -0.000 0.000 0.259 183 R C -0.053 175.880 176.300 -0.611 0.000 1.095 183 R CA -0.671 55.217 56.100 -0.353 0.000 1.148 183 R CB 0.711 30.972 30.300 -0.066 0.000 1.181 183 R HN 0.443 nan 8.270 nan 0.000 0.571 184 H N 0.310 119.413 119.070 0.056 0.000 2.768 184 H HA 0.301 4.857 4.556 -0.000 0.000 0.371 184 H C -1.298 174.093 175.328 0.106 0.000 1.151 184 H CA -0.868 55.212 56.048 0.052 0.000 1.165 184 H CB 2.127 31.909 29.762 0.034 0.000 1.722 184 H HN 0.141 nan 8.280 nan 0.000 0.543 185 L N 3.409 124.757 121.223 0.209 0.000 2.319 185 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 185 L C -1.416 175.574 176.870 0.199 0.000 1.005 185 L CA -0.296 54.670 54.840 0.210 0.000 0.828 185 L CB 0.590 42.740 42.059 0.152 0.000 1.227 185 L HN 0.438 nan 8.230 nan 0.000 0.415 186 L N 4.621 125.950 121.223 0.176 0.000 2.334 186 L HA 0.915 5.255 4.340 -0.000 0.000 0.273 186 L C -0.132 176.804 176.870 0.109 0.000 1.013 186 L CA -0.817 54.067 54.840 0.074 0.000 0.816 186 L CB 1.882 43.958 42.059 0.028 0.000 1.278 186 L HN 0.755 nan 8.230 nan 0.000 0.431 187 A N 1.648 124.470 122.820 0.003 0.000 2.355 187 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 187 A C -0.670 176.866 177.584 -0.079 0.000 1.094 187 A CA -0.413 51.664 52.037 0.068 0.000 0.764 187 A CB 1.891 20.919 19.000 0.046 0.000 1.230 187 A HN 0.579 nan 8.150 nan 0.000 0.448 188 S N 0.733 116.521 115.700 0.147 0.000 2.588 188 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 188 S C -1.218 173.705 174.600 0.539 0.000 1.130 188 S CA -0.473 57.865 58.200 0.230 0.000 0.855 188 S CB 0.515 63.928 63.200 0.355 0.000 1.116 188 S HN 0.479 nan 8.310 nan 0.000 0.472 189 Y N 2.734 123.437 120.300 0.672 0.000 2.426 189 Y HA 0.205 4.755 4.550 -0.000 0.000 0.344 189 Y C 1.419 177.532 175.900 0.356 0.000 1.256 189 Y CA 0.046 58.434 58.100 0.481 0.000 1.451 189 Y CB 0.214 38.801 38.460 0.211 0.000 1.342 189 Y HN 0.652 nan 8.280 nan 0.000 0.600 190 H N 1.532 120.828 119.070 0.377 0.000 2.679 190 H HA 0.103 4.659 4.556 -0.000 0.000 0.369 190 H C 0.838 176.169 175.328 0.005 0.000 1.178 190 H CA 0.345 56.504 56.048 0.185 0.000 1.419 190 H CB 1.372 31.212 29.762 0.130 0.000 1.458 190 H HN 0.571 nan 8.280 nan 0.000 0.605 191 V N 1.626 121.187 119.914 -0.588 0.000 3.630 191 V HA 0.031 4.151 4.120 -0.000 0.000 0.273 191 V C 1.221 177.149 176.094 -0.277 0.000 1.248 191 V CA 0.247 62.218 62.300 -0.548 0.000 1.170 191 V CB -0.828 30.617 31.823 -0.630 0.000 0.899 191 V HN 0.528 nan 8.190 nan 0.000 0.457 192 S N 0.962 116.756 115.700 0.155 0.000 2.558 192 S HA 0.005 4.475 4.470 -0.000 0.000 0.287 192 S C 1.481 176.053 174.600 -0.047 0.000 1.321 192 S CA 0.418 58.716 58.200 0.164 0.000 1.048 192 S CB 0.506 63.831 63.200 0.208 0.000 0.844 192 S HN 0.718 nan 8.310 nan 0.000 0.512 193 R N 2.592 123.081 120.500 -0.017 0.000 2.139 193 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 193 R C 2.156 178.419 176.300 -0.060 0.000 1.145 193 R CA 2.129 58.202 56.100 -0.045 0.000 0.976 193 R CB -0.316 29.990 30.300 0.011 0.000 0.866 193 R HN 0.830 nan 8.270 nan 0.000 0.449 194 Q N -0.397 119.379 119.800 -0.040 0.000 2.226 194 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 194 Q C 1.363 177.311 176.000 -0.087 0.000 0.975 194 Q CA 1.806 57.579 55.803 -0.049 0.000 0.866 194 Q CB -0.017 28.699 28.738 -0.038 0.000 0.915 194 Q HN 0.606 nan 8.270 nan 0.000 0.440 195 N N -0.955 117.676 118.700 -0.116 0.000 2.387 195 N HA -0.073 4.667 4.740 -0.000 0.000 0.176 195 N C 1.828 177.209 175.510 -0.215 0.000 1.022 195 N CA 1.253 54.200 53.050 -0.171 0.000 0.883 195 N CB 0.278 38.674 38.487 -0.152 0.000 1.019 195 N HN 0.211 nan 8.380 nan 0.000 0.435 196 T N -1.370 113.007 114.554 -0.295 0.000 2.896 196 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 196 T C 1.822 176.435 174.700 -0.145 0.000 1.050 196 T CA 0.741 62.633 62.100 -0.345 0.000 1.140 196 T CB -0.124 68.317 68.868 -0.712 0.000 0.877 196 T HN 0.055 nan 8.240 nan 0.000 0.457 197 Q N 1.226 120.963 119.800 -0.105 0.000 2.378 197 Q HA -0.021 4.319 4.340 -0.000 0.000 0.205 197 Q C 1.977 177.955 176.000 -0.038 0.000 0.954 197 Q CA 1.407 57.184 55.803 -0.044 0.000 0.901 197 Q CB -0.083 28.639 28.738 -0.027 0.000 0.981 197 Q HN 0.824 nan 8.270 nan 0.000 0.483 198 T N -4.947 109.571 114.554 -0.060 0.000 3.081 198 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 198 T C 1.255 175.925 174.700 -0.050 0.000 1.100 198 T CA 0.464 62.532 62.100 -0.052 0.000 1.038 198 T CB 0.695 69.524 68.868 -0.066 0.000 0.962 198 T HN 0.367 nan 8.240 nan 0.000 0.516 199 G N 1.844 110.612 108.800 -0.053 0.000 2.176 199 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 199 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 199 G C 0.881 175.749 174.900 -0.054 0.000 0.979 199 G CA 0.414 45.494 45.100 -0.033 0.000 0.641 199 G HN 0.579 nan 8.290 nan 0.000 0.530 200 R N -0.668 119.763 120.500 -0.115 0.000 2.092 200 R HA 0.203 4.543 4.340 -0.000 0.000 0.231 200 R C 0.743 176.962 176.300 -0.134 0.000 1.119 200 R CA 1.404 57.388 56.100 -0.192 0.000 0.970 200 R CB -0.094 29.990 30.300 -0.360 0.000 0.864 200 R HN 0.580 nan 8.270 nan 0.000 0.440 201 L N 1.511 122.670 121.223 -0.106 0.000 2.372 201 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 201 L C -0.564 176.319 176.870 0.022 0.000 0.989 201 L CA -0.355 54.478 54.840 -0.011 0.000 0.841 201 L CB 1.725 43.765 42.059 -0.033 0.000 1.225 201 L HN 0.126 nan 8.230 nan 0.000 0.414 202 T N 0.664 115.301 114.554 0.138 0.000 2.912 202 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 202 T C 1.199 176.147 174.700 0.413 0.000 0.989 202 T CA -0.553 61.679 62.100 0.220 0.000 0.995 202 T CB 1.189 70.144 68.868 0.146 0.000 1.077 202 T HN 0.655 nan 8.240 nan 0.000 0.531 203 R N 0.099 120.830 120.500 0.385 0.000 2.105 203 R HA -0.112 4.227 4.340 -0.000 0.000 0.239 203 R C 2.453 178.855 176.300 0.170 0.000 1.135 203 R CA 1.813 58.044 56.100 0.219 0.000 0.967 203 R CB -0.337 29.994 30.300 0.051 0.000 0.861 203 R HN 0.902 nan 8.270 nan 0.000 0.442 204 E N 0.803 121.090 120.200 0.146 0.000 2.051 204 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 204 E C 1.993 178.673 176.600 0.135 0.000 0.991 204 E CA 1.310 57.774 56.400 0.106 0.000 0.799 204 E CB 0.007 29.757 29.700 0.084 0.000 0.748 204 E HN 0.247 nan 8.360 nan 0.000 0.449 205 M N -0.330 119.383 119.600 0.188 0.000 2.108 205 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 205 M C 2.128 178.605 176.300 0.295 0.000 1.066 205 M CA 1.419 56.857 55.300 0.230 0.000 1.107 205 M CB -0.268 32.452 32.600 0.200 0.000 1.356 205 M HN 0.183 nan 8.290 nan 0.000 0.406 206 F N 0.473 120.551 119.950 0.214 0.000 2.206 206 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 206 F C 1.935 177.783 175.800 0.080 0.000 1.090 206 F CA 0.962 59.084 58.000 0.204 0.000 1.323 206 F CB -0.272 38.921 39.000 0.322 0.000 1.028 206 F HN -0.027 nan 8.300 nan 0.000 0.492 207 L N 0.778 122.022 121.223 0.036 0.000 2.079 207 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 207 L C 2.274 179.068 176.870 -0.126 0.000 1.081 207 L CA 2.176 56.969 54.840 -0.079 0.000 0.752 207 L CB -1.125 40.921 42.059 -0.021 0.000 0.896 207 L HN 0.218 nan 8.230 nan 0.000 0.433 208 E N -0.692 119.471 120.200 -0.062 0.000 2.085 208 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 208 E C 2.060 178.580 176.600 -0.133 0.000 0.994 208 E CA 1.911 58.271 56.400 -0.065 0.000 0.801 208 E CB -0.500 29.198 29.700 -0.003 0.000 0.743 208 E HN 0.336 nan 8.360 nan 0.000 0.453 209 V N 0.752 120.549 119.914 -0.195 0.000 2.287 209 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 209 V C 2.524 178.433 176.094 -0.309 0.000 1.053 209 V CA 1.897 64.034 62.300 -0.272 0.000 1.027 209 V CB -0.530 31.075 31.823 -0.364 0.000 0.646 209 V HN 0.323 nan 8.190 nan 0.000 0.447 210 L N -1.178 119.794 121.223 -0.419 0.000 2.046 210 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 210 L C 2.620 179.383 176.870 -0.178 0.000 1.077 210 L CA 1.322 55.977 54.840 -0.309 0.000 0.747 210 L CB -0.534 41.337 42.059 -0.313 0.000 0.896 210 L HN 0.301 nan 8.230 nan 0.000 0.432 211 M N -0.659 118.849 119.600 -0.153 0.000 2.229 211 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 211 M C 2.180 178.415 176.300 -0.108 0.000 1.063 211 M CA 1.425 56.660 55.300 -0.108 0.000 1.114 211 M CB -1.011 31.537 32.600 -0.087 0.000 1.387 211 M HN 0.170 nan 8.290 nan 0.000 0.420 212 E N 0.714 120.838 120.200 -0.126 0.000 2.072 212 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 212 E C 1.959 178.480 176.600 -0.133 0.000 0.985 212 E CA 1.699 58.020 56.400 -0.131 0.000 0.801 212 E CB -0.200 29.416 29.700 -0.139 0.000 0.750 212 E HN 0.349 nan 8.360 nan 0.000 0.452 213 A N 0.944 123.689 122.820 -0.125 0.000 1.902 213 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 213 A C 2.087 179.623 177.584 -0.079 0.000 1.181 213 A CA 1.866 53.846 52.037 -0.096 0.000 0.623 213 A CB -0.468 18.481 19.000 -0.085 0.000 0.818 213 A HN 0.224 nan 8.150 nan 0.000 0.443 214 K N -0.870 119.483 120.400 -0.079 0.000 2.026 214 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 214 K C 2.405 178.968 176.600 -0.062 0.000 1.048 214 K CA 1.515 57.767 56.287 -0.059 0.000 0.929 214 K CB -0.208 32.258 32.500 -0.056 0.000 0.713 214 K HN 0.471 nan 8.250 nan 0.000 0.439 215 R N 1.263 121.715 120.500 -0.081 0.000 2.080 215 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 215 R C 2.216 178.457 176.300 -0.099 0.000 1.137 215 R CA 1.387 57.435 56.100 -0.087 0.000 0.943 215 R CB -0.285 29.954 30.300 -0.103 0.000 0.846 215 R HN 0.140 nan 8.270 nan 0.000 0.431 216 L N -0.025 121.112 121.223 -0.143 0.000 2.275 216 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 216 L C 2.280 179.129 176.870 -0.036 0.000 1.119 216 L CA 0.938 55.659 54.840 -0.198 0.000 0.790 216 L CB -0.275 41.543 42.059 -0.401 0.000 0.919 216 L HN 0.320 nan 8.230 nan 0.000 0.443 217 A N -0.584 122.225 122.820 -0.018 0.000 2.251 217 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 217 A C 1.734 179.322 177.584 0.007 0.000 1.187 217 A CA 0.669 52.716 52.037 0.017 0.000 0.823 217 A CB -0.260 18.739 19.000 -0.001 0.000 0.846 217 A HN 0.482 nan 8.150 nan 0.000 0.486 218 G N -1.260 107.535 108.800 -0.008 0.000 2.143 218 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 218 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 218 G C 0.151 175.041 174.900 -0.016 0.000 0.981 218 G CA 0.520 45.614 45.100 -0.010 0.000 0.665 218 G HN 0.421 nan 8.290 nan 0.000 0.528 219 L N 0.000 121.210 121.223 -0.021 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 219 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502