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 3dss_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSKK DDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.982 176.000 -0.029 0.000 1.003 5 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 5 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 6 K N 1.755 122.138 120.400 -0.028 0.000 2.472 6 K HA 0.160 4.450 4.320 -0.051 0.000 0.280 6 K C -0.898 175.693 176.600 -0.015 0.000 1.028 6 K CA 0.869 57.147 56.287 -0.014 0.000 1.045 6 K CB 0.531 33.026 32.500 -0.008 0.000 0.902 6 K HN 0.178 nan 8.250 nan 0.000 0.478 7 D N 0.718 121.119 120.400 0.002 0.000 2.639 7 D HA 0.243 4.852 4.640 -0.051 0.000 0.271 7 D C -1.400 174.925 176.300 0.042 0.000 1.254 7 D CA -0.600 53.407 54.000 0.012 0.000 0.810 7 D CB 1.518 42.317 40.800 -0.002 0.000 1.351 7 D HN 0.154 nan 8.370 nan 0.000 0.427 8 V N -1.201 118.761 119.914 0.081 0.000 2.837 8 V HA 0.843 4.933 4.120 -0.051 0.000 0.310 8 V C -0.114 176.030 176.094 0.084 0.000 1.059 8 V CA -0.235 62.123 62.300 0.096 0.000 1.004 8 V CB 1.549 33.466 31.823 0.156 0.000 1.045 8 V HN 0.515 nan 8.190 nan 0.000 0.465 9 T N 4.501 119.088 114.554 0.056 0.000 2.770 9 T HA 0.609 4.928 4.350 -0.051 0.000 0.283 9 T C -0.138 174.580 174.700 0.031 0.000 0.988 9 T CA -0.076 62.049 62.100 0.042 0.000 0.957 9 T CB 0.657 69.539 68.868 0.023 0.000 0.930 9 T HN 0.613 nan 8.240 nan 0.000 0.443 10 I N 4.250 124.841 120.570 0.036 0.000 2.441 10 I HA 0.264 4.403 4.170 -0.051 0.000 0.287 10 I C 0.861 176.975 176.117 -0.005 0.000 1.049 10 I CA -0.725 60.578 61.300 0.005 0.000 1.381 10 I CB 0.767 38.774 38.000 0.012 0.000 1.409 10 I HN 0.455 nan 8.210 nan 0.000 0.523 11 K N 3.583 123.970 120.400 -0.022 0.000 2.126 11 K HA 0.260 4.549 4.320 -0.051 0.000 0.257 11 K C 0.982 177.570 176.600 -0.020 0.000 1.007 11 K CA -0.504 55.771 56.287 -0.020 0.000 0.928 11 K CB 0.757 33.242 32.500 -0.026 0.000 1.013 11 K HN 0.671 nan 8.250 nan 0.000 0.473 12 S N 0.138 115.828 115.700 -0.015 0.000 2.442 12 S HA -0.165 4.275 4.470 -0.051 0.000 0.236 12 S C 1.057 175.645 174.600 -0.020 0.000 1.007 12 S CA 1.311 59.503 58.200 -0.013 0.000 0.965 12 S CB -0.435 62.759 63.200 -0.010 0.000 0.773 12 S HN 0.823 nan 8.310 nan 0.000 0.504 13 D N 1.684 122.069 120.400 -0.027 0.000 2.342 13 D HA 0.346 4.956 4.640 -0.051 0.000 0.221 13 D C 0.545 176.818 176.300 -0.045 0.000 1.101 13 D CA 0.075 54.055 54.000 -0.033 0.000 0.837 13 D CB -0.319 40.462 40.800 -0.032 0.000 0.938 13 D HN 0.492 nan 8.370 nan 0.000 0.508 14 A N 1.463 124.254 122.820 -0.049 0.000 2.483 14 A HA 0.389 4.678 4.320 -0.051 0.000 0.238 14 A C -2.183 175.360 177.584 -0.068 0.000 1.070 14 A CA -0.885 51.111 52.037 -0.069 0.000 0.770 14 A CB -0.293 18.662 19.000 -0.076 0.000 1.008 14 A HN 0.071 nan 8.150 nan 0.000 0.497 15 P HA 0.131 nan 4.420 nan 0.000 0.265 15 P C -0.561 176.703 177.300 -0.060 0.000 1.193 15 P CA 0.369 63.419 63.100 -0.084 0.000 0.765 15 P CB 0.495 32.122 31.700 -0.122 0.000 0.823 16 D N -0.595 119.782 120.400 -0.039 0.000 2.620 16 D HA 0.114 4.723 4.640 -0.051 0.000 0.260 16 D C -0.437 175.861 176.300 -0.003 0.000 1.367 16 D CA -0.191 53.800 54.000 -0.015 0.000 0.805 16 D CB -0.201 40.593 40.800 -0.009 0.000 1.096 16 D HN 0.252 nan 8.370 nan 0.000 0.488 17 T N -0.054 114.494 114.554 -0.011 0.000 2.909 17 T HA 0.479 4.798 4.350 -0.051 0.000 0.299 17 T C -1.492 173.214 174.700 0.009 0.000 1.073 17 T CA -0.816 61.285 62.100 0.001 0.000 0.999 17 T CB 1.371 70.231 68.868 -0.013 0.000 1.098 17 T HN 0.039 nan 8.240 nan 0.000 0.477 18 L N 5.118 126.365 121.223 0.041 0.000 2.360 18 L HA 0.511 4.821 4.340 -0.051 0.000 0.276 18 L C -0.506 176.386 176.870 0.035 0.000 1.121 18 L CA 0.067 54.958 54.840 0.085 0.000 0.845 18 L CB 0.157 42.287 42.059 0.119 0.000 1.143 18 L HN 0.662 nan 8.230 nan 0.000 0.452 19 L N 6.607 127.824 121.223 -0.010 0.000 2.828 19 L HA 0.147 4.457 4.340 -0.051 0.000 0.233 19 L C 0.912 177.615 176.870 -0.278 0.000 1.250 19 L CA -0.477 54.236 54.840 -0.211 0.000 1.125 19 L CB 0.426 42.247 42.059 -0.396 0.000 1.432 19 L HN 0.628 nan 8.230 nan 0.000 0.444 20 L N 0.554 121.773 121.223 -0.006 0.000 2.046 20 L HA -0.152 4.158 4.340 -0.051 0.000 0.208 20 L C 2.329 179.217 176.870 0.030 0.000 1.077 20 L CA 1.745 56.649 54.840 0.107 0.000 0.747 20 L CB -0.215 41.910 42.059 0.111 0.000 0.896 20 L HN 0.393 nan 8.230 nan 0.000 0.432 21 E N -0.422 119.764 120.200 -0.024 0.000 2.085 21 E HA -0.205 4.114 4.350 -0.051 0.000 0.194 21 E C 2.211 178.784 176.600 -0.044 0.000 0.994 21 E CA 1.248 57.636 56.400 -0.020 0.000 0.801 21 E CB -0.089 29.596 29.700 -0.026 0.000 0.743 21 E HN 0.328 nan 8.360 nan 0.000 0.453 22 K N -0.403 119.910 120.400 -0.144 0.000 2.097 22 K HA -0.129 4.161 4.320 -0.051 0.000 0.206 22 K C 2.012 178.564 176.600 -0.080 0.000 1.049 22 K CA 1.120 57.309 56.287 -0.164 0.000 0.933 22 K CB -0.216 32.106 32.500 -0.297 0.000 0.717 22 K HN 0.331 nan 8.250 nan 0.000 0.442 23 H N 0.348 119.453 119.070 0.058 0.000 2.357 23 H HA 0.011 4.537 4.556 -0.050 0.000 0.301 23 H C 2.124 177.541 175.328 0.148 0.000 1.082 23 H CA 1.294 57.419 56.048 0.127 0.000 1.342 23 H CB -0.299 29.553 29.762 0.150 0.000 1.389 23 H HN 0.214 nan 8.280 nan 0.000 0.511 24 A N 1.311 124.245 122.820 0.190 0.000 1.902 24 A HA -0.166 4.123 4.320 -0.051 0.000 0.217 24 A C 2.067 179.697 177.584 0.076 0.000 1.181 24 A CA 1.814 53.914 52.037 0.104 0.000 0.623 24 A CB -0.288 18.746 19.000 0.057 0.000 0.818 24 A HN 0.254 nan 8.150 nan 0.000 0.443 25 D N -1.587 118.858 120.400 0.075 0.000 2.117 25 D HA -0.169 4.441 4.640 -0.051 0.000 0.197 25 D C 1.679 178.033 176.300 0.090 0.000 0.987 25 D CA 1.660 55.695 54.000 0.058 0.000 0.829 25 D CB -0.492 40.334 40.800 0.043 0.000 0.961 25 D HN 0.611 nan 8.370 nan 0.000 0.460 26 Y N 1.395 121.720 120.300 0.042 0.000 2.128 26 Y HA -0.196 4.323 4.550 -0.050 0.000 0.284 26 Y C 2.072 178.030 175.900 0.098 0.000 1.154 26 Y CA 1.322 59.465 58.100 0.071 0.000 1.149 26 Y CB -0.261 38.258 38.460 0.097 0.000 0.976 26 Y HN -0.121 nan 8.280 nan 0.000 0.505 27 I N 0.539 121.068 120.570 -0.069 0.000 2.286 27 I HA -0.206 3.933 4.170 -0.051 0.000 0.245 27 I C 2.668 178.727 176.117 -0.096 0.000 1.104 27 I CA 1.401 62.608 61.300 -0.155 0.000 1.397 27 I CB -1.960 36.032 38.000 -0.014 0.000 1.072 27 I HN 0.378 nan 8.210 nan 0.000 0.417 28 A N 0.001 122.790 122.820 -0.052 0.000 1.978 28 A HA -0.150 4.140 4.320 -0.051 0.000 0.220 28 A C 2.430 179.974 177.584 -0.065 0.000 1.170 28 A CA 1.941 53.948 52.037 -0.050 0.000 0.636 28 A CB -0.533 18.443 19.000 -0.039 0.000 0.810 28 A HN 0.406 nan 8.150 nan 0.000 0.448 29 S N -2.240 113.409 115.700 -0.085 0.000 2.556 29 S HA 0.168 4.608 4.470 -0.051 0.000 0.216 29 S C 0.226 174.725 174.600 -0.169 0.000 0.970 29 S CA -0.544 57.592 58.200 -0.107 0.000 0.912 29 S CB -0.268 62.888 63.200 -0.074 0.000 0.790 29 S HN 0.564 nan 8.310 nan 0.000 0.504 30 Y N 2.266 122.371 120.300 -0.325 0.000 2.526 30 Y HA 0.374 4.894 4.550 -0.050 0.000 0.330 30 Y C 1.248 176.964 175.900 -0.307 0.000 1.156 30 Y CA 0.813 58.691 58.100 -0.369 0.000 1.419 30 Y CB 0.078 38.280 38.460 -0.430 0.000 1.250 30 Y HN 0.253 nan 8.280 nan 0.000 0.540 31 G N 2.767 110.900 108.800 -1.112 0.000 2.176 31 G HA2 -0.332 3.597 3.960 -0.051 0.000 0.253 31 G HA3 -0.332 3.597 3.960 -0.051 0.000 0.253 31 G C 0.847 175.312 174.900 -0.725 0.000 0.979 31 G CA 0.750 45.154 45.100 -1.159 0.000 0.641 31 G HN 1.276 nan 8.290 nan 0.000 0.530 32 S N -1.023 114.393 115.700 -0.475 0.000 2.512 32 S HA 0.293 4.732 4.470 -0.051 0.000 0.216 32 S C 1.896 176.339 174.600 -0.261 0.000 1.006 32 S CA 0.915 58.931 58.200 -0.307 0.000 0.915 32 S CB 0.193 63.272 63.200 -0.202 0.000 0.824 32 S HN 0.244 nan 8.310 nan 0.000 0.497 33 K N 1.649 121.871 120.400 -0.297 0.000 2.116 33 K HA 0.209 4.499 4.320 -0.051 0.000 0.203 33 K C 0.459 176.950 176.600 -0.183 0.000 1.052 33 K CA 0.886 57.054 56.287 -0.198 0.000 0.952 33 K CB -0.072 32.330 32.500 -0.163 0.000 0.729 33 K HN 0.523 nan 8.250 nan 0.000 0.446 34 K N 0.921 121.173 120.400 -0.246 0.000 2.245 34 K HA 0.220 4.510 4.320 -0.051 0.000 0.234 34 K C -0.456 176.011 176.600 -0.221 0.000 1.021 34 K CA -0.918 55.242 56.287 -0.212 0.000 0.898 34 K CB 0.580 32.946 32.500 -0.224 0.000 1.163 34 K HN -0.215 nan 8.250 nan 0.000 0.459 35 D N 1.184 121.460 120.400 -0.207 0.000 2.423 35 D HA -0.064 4.546 4.640 -0.051 0.000 0.238 35 D C 0.617 176.794 176.300 -0.204 0.000 1.142 35 D CA 0.186 54.087 54.000 -0.165 0.000 0.884 35 D CB 0.779 41.525 40.800 -0.091 0.000 1.199 35 D HN 0.620 nan 8.370 nan 0.000 0.438 36 D N 0.492 120.858 120.400 -0.057 0.000 2.116 36 D HA -0.284 4.326 4.640 -0.051 0.000 0.193 36 D C 1.755 178.107 176.300 0.086 0.000 0.998 36 D CA 1.467 55.485 54.000 0.030 0.000 0.836 36 D CB -0.175 40.673 40.800 0.080 0.000 0.951 36 D HN 0.664 nan 8.370 nan 0.000 0.449 37 Y N 0.097 120.436 120.300 0.065 0.000 2.569 37 Y HA 0.073 4.593 4.550 -0.051 0.000 0.293 37 Y C 1.507 177.453 175.900 0.077 0.000 1.144 37 Y CA 0.832 58.970 58.100 0.064 0.000 1.321 37 Y CB -0.653 37.830 38.460 0.039 0.000 0.982 37 Y HN 0.050 nan 8.280 nan 0.000 0.558 38 E N -0.531 119.324 120.200 -0.576 0.000 2.482 38 E HA -0.103 4.217 4.350 -0.051 0.000 0.196 38 E C 0.589 177.165 176.600 -0.041 0.000 1.047 38 E CA 0.840 56.987 56.400 -0.422 0.000 0.869 38 E CB -0.130 29.276 29.700 -0.491 0.000 0.836 38 E HN 0.843 nan 8.360 nan 0.000 0.520 39 Y N -2.258 117.958 120.300 -0.139 0.000 2.563 39 Y HA 0.251 4.770 4.550 -0.051 0.000 0.250 39 Y C 0.902 176.788 175.900 -0.022 0.000 1.126 39 Y CA -0.293 57.757 58.100 -0.084 0.000 1.231 39 Y CB 0.103 38.470 38.460 -0.154 0.000 1.288 39 Y HN 0.082 nan 8.280 nan 0.000 0.537 40 C N -0.232 118.922 119.300 -0.243 0.000 5.885 40 C HA -0.375 4.055 4.460 -0.051 0.000 0.328 40 C C 1.961 176.963 174.990 0.021 0.000 2.433 40 C CA 1.506 60.512 59.018 -0.020 0.000 2.197 40 C CB -1.939 25.840 27.740 0.065 0.000 3.236 40 C HN 0.626 nan 8.230 nan 0.000 0.260 41 M N 2.185 121.818 119.600 0.055 0.000 2.506 41 M HA 0.187 4.636 4.480 -0.051 0.000 0.260 41 M C 1.652 178.075 176.300 0.204 0.000 1.104 41 M CA 2.104 57.482 55.300 0.130 0.000 1.112 41 M CB -0.081 32.596 32.600 0.129 0.000 1.401 41 M HN 0.807 nan 8.290 nan 0.000 0.473 42 S N -1.906 113.811 115.700 0.028 0.000 2.593 42 S HA 0.122 4.562 4.470 -0.051 0.000 0.236 42 S C 1.393 175.775 174.600 -0.365 0.000 0.991 42 S CA -0.236 57.868 58.200 -0.160 0.000 0.963 42 S CB -0.341 62.789 63.200 -0.116 0.000 0.865 42 S HN 0.556 nan 8.310 nan 0.000 0.488 43 E N 1.778 121.846 120.200 -0.221 0.000 2.160 43 E HA -0.256 4.064 4.350 -0.051 0.000 0.195 43 E C 1.567 177.958 176.600 -0.349 0.000 0.991 43 E CA 1.597 57.827 56.400 -0.284 0.000 0.810 43 E CB -0.410 29.214 29.700 -0.127 0.000 0.742 43 E HN 0.932 nan 8.360 nan 0.000 0.466 44 Y N 0.185 120.425 120.300 -0.099 0.000 2.569 44 Y HA -0.034 4.486 4.550 -0.051 0.000 0.293 44 Y C 1.249 176.994 175.900 -0.258 0.000 1.144 44 Y CA 0.559 58.619 58.100 -0.067 0.000 1.321 44 Y CB -0.218 38.301 38.460 0.100 0.000 0.982 44 Y HN 0.108 nan 8.280 nan 0.000 0.558 45 L N -2.160 118.559 121.223 -0.840 0.000 3.229 45 L HA 0.572 4.882 4.340 -0.051 0.000 0.286 45 L C 1.484 178.057 176.870 -0.494 0.000 1.239 45 L CA -0.528 53.944 54.840 -0.614 0.000 1.035 45 L CB -0.215 41.554 42.059 -0.483 0.000 1.408 45 L HN -0.104 nan 8.230 nan 0.000 0.593 46 R N 0.986 121.209 120.500 -0.461 0.000 2.096 46 R HA -0.168 4.141 4.340 -0.051 0.000 0.240 46 R C 1.959 178.150 176.300 -0.182 0.000 1.139 46 R CA 2.510 58.431 56.100 -0.298 0.000 0.952 46 R CB -0.521 29.639 30.300 -0.234 0.000 0.854 46 R HN 0.512 nan 8.270 nan 0.000 0.436 47 M N -0.257 119.272 119.600 -0.117 0.000 2.108 47 M HA -0.088 4.362 4.480 -0.051 0.000 0.261 47 M C 1.937 178.201 176.300 -0.060 0.000 1.066 47 M CA 1.913 57.239 55.300 0.043 0.000 1.107 47 M CB -0.276 32.352 32.600 0.047 0.000 1.356 47 M HN 0.145 nan 8.290 nan 0.000 0.406 48 S N -0.068 115.522 115.700 -0.183 0.000 2.383 48 S HA 0.008 4.448 4.470 -0.051 0.000 0.227 48 S C 1.959 175.782 174.600 -1.295 0.000 1.026 48 S CA 1.073 58.962 58.200 -0.519 0.000 0.981 48 S CB -1.079 61.906 63.200 -0.359 0.000 0.818 48 S HN 0.739 nan 8.310 nan 0.000 0.472 49 G N 1.618 109.791 108.800 -1.044 0.000 2.469 49 G HA2 -0.202 3.728 3.960 -0.051 0.000 0.219 49 G HA3 -0.202 3.728 3.960 -0.051 0.000 0.219 49 G C 1.457 176.200 174.900 -0.263 0.000 1.150 49 G CA 1.201 45.945 45.100 -0.594 0.000 0.763 49 G HN 0.419 nan 8.290 nan 0.000 0.561 50 V N 0.169 119.977 119.914 -0.178 0.000 2.295 50 V HA -0.222 3.868 4.120 -0.051 0.000 0.246 50 V C 2.320 178.394 176.094 -0.034 0.000 1.049 50 V CA 1.941 64.212 62.300 -0.048 0.000 1.024 50 V CB -0.799 31.044 31.823 0.034 0.000 0.648 50 V HN 0.543 nan 8.190 nan 0.000 0.447 51 Y N 0.013 120.210 120.300 -0.173 0.000 2.128 51 Y HA -0.260 4.259 4.550 -0.051 0.000 0.284 51 Y C 2.253 178.150 175.900 -0.005 0.000 1.154 51 Y CA 1.702 59.738 58.100 -0.106 0.000 1.149 51 Y CB -0.516 37.877 38.460 -0.110 0.000 0.976 51 Y HN 0.267 nan 8.280 nan 0.000 0.505 52 W N 0.644 121.738 121.300 -0.343 0.000 2.355 52 W HA -0.056 4.574 4.660 -0.049 0.000 0.309 52 W C 2.769 179.077 176.519 -0.351 0.000 1.206 52 W CA 1.325 58.386 57.345 -0.474 0.000 1.284 52 W CB -1.552 27.746 29.460 -0.270 0.000 1.145 52 W HN 0.274 nan 8.180 nan 0.000 0.502 53 G N 0.551 109.343 108.800 -0.014 0.000 2.404 53 G HA2 -0.188 3.742 3.960 -0.051 0.000 0.215 53 G HA3 -0.188 3.742 3.960 -0.051 0.000 0.215 53 G C 1.699 176.554 174.900 -0.075 0.000 1.174 53 G CA 0.948 46.018 45.100 -0.050 0.000 0.780 53 G HN 0.156 nan 8.290 nan 0.000 0.537 54 L N 0.470 121.641 121.223 -0.086 0.000 2.056 54 L HA -0.073 4.236 4.340 -0.051 0.000 0.207 54 L C 3.159 179.952 176.870 -0.128 0.000 1.078 54 L CA 1.577 56.355 54.840 -0.103 0.000 0.749 54 L CB -0.882 41.101 42.059 -0.126 0.000 0.901 54 L HN 0.185 nan 8.230 nan 0.000 0.433 55 T N -0.775 113.674 114.554 -0.174 0.000 2.777 55 T HA -0.163 4.157 4.350 -0.051 0.000 0.266 55 T C 1.913 176.534 174.700 -0.133 0.000 1.040 55 T CA 1.227 63.231 62.100 -0.160 0.000 1.141 55 T CB -0.192 68.514 68.868 -0.271 0.000 0.868 55 T HN 0.117 nan 8.240 nan 0.000 0.444 56 V N 1.534 121.359 119.914 -0.150 0.000 2.427 56 V HA -0.112 3.978 4.120 -0.051 0.000 0.248 56 V C 2.261 178.316 176.094 -0.065 0.000 1.051 56 V CA 1.329 63.555 62.300 -0.124 0.000 1.048 56 V CB -0.462 31.276 31.823 -0.142 0.000 0.666 56 V HN 0.379 nan 8.190 nan 0.000 0.456 57 M N -0.492 119.074 119.600 -0.057 0.000 2.117 57 M HA -0.134 4.315 4.480 -0.051 0.000 0.262 57 M C 2.043 178.327 176.300 -0.027 0.000 1.065 57 M CA 2.029 57.306 55.300 -0.037 0.000 1.114 57 M CB -1.479 31.091 32.600 -0.051 0.000 1.361 57 M HN 0.396 nan 8.290 nan 0.000 0.408 58 D N 0.545 120.923 120.400 -0.036 0.000 2.117 58 D HA -0.085 4.524 4.640 -0.051 0.000 0.197 58 D C 2.185 178.486 176.300 0.002 0.000 0.987 58 D CA 0.964 54.957 54.000 -0.012 0.000 0.829 58 D CB -0.114 40.669 40.800 -0.028 0.000 0.961 58 D HN 0.284 nan 8.370 nan 0.000 0.460 59 L N -0.395 120.818 121.223 -0.016 0.000 2.187 59 L HA -0.127 4.182 4.340 -0.051 0.000 0.213 59 L C 2.251 179.126 176.870 0.009 0.000 1.100 59 L CA 0.801 55.635 54.840 -0.009 0.000 0.765 59 L CB -0.279 41.754 42.059 -0.044 0.000 0.904 59 L HN 0.133 nan 8.230 nan 0.000 0.437 60 M N -1.064 118.544 119.600 0.014 0.000 2.495 60 M HA 0.174 4.624 4.480 -0.051 0.000 0.237 60 M C 1.219 177.549 176.300 0.050 0.000 1.131 60 M CA 0.566 55.889 55.300 0.038 0.000 1.032 60 M CB 0.422 33.051 32.600 0.049 0.000 1.513 60 M HN 0.359 nan 8.290 nan 0.000 0.488 61 G N 1.064 109.896 108.800 0.052 0.000 2.160 61 G HA2 -0.213 3.717 3.960 -0.051 0.000 0.251 61 G HA3 -0.213 3.717 3.960 -0.051 0.000 0.251 61 G C 0.310 175.285 174.900 0.125 0.000 1.008 61 G CA 0.047 45.198 45.100 0.084 0.000 0.724 61 G HN 0.502 nan 8.290 nan 0.000 0.514 62 Q N -0.971 118.859 119.800 0.050 0.000 2.135 62 Q HA 0.310 4.619 4.340 -0.051 0.000 0.231 62 Q C 2.040 177.909 176.000 -0.218 0.000 0.817 62 Q CA -0.309 55.439 55.803 -0.091 0.000 1.073 62 Q CB 0.363 29.045 28.738 -0.093 0.000 1.176 62 Q HN 0.501 nan 8.270 nan 0.000 0.478 63 L N 2.127 123.334 121.223 -0.027 0.000 2.079 63 L HA -0.188 4.122 4.340 -0.051 0.000 0.210 63 L C 2.396 179.274 176.870 0.014 0.000 1.081 63 L CA 2.088 56.928 54.840 -0.001 0.000 0.752 63 L CB -0.521 41.574 42.059 0.059 0.000 0.896 63 L HN 0.406 nan 8.230 nan 0.000 0.433 64 H N -0.868 118.251 119.070 0.082 0.000 2.489 64 H HA -0.149 4.376 4.556 -0.051 0.000 0.295 64 H C 1.833 177.199 175.328 0.063 0.000 1.082 64 H CA 1.315 57.411 56.048 0.080 0.000 1.295 64 H CB -0.578 29.218 29.762 0.057 0.000 1.380 64 H HN 0.416 nan 8.280 nan 0.000 0.548 65 R N -0.219 120.034 120.500 -0.412 0.000 2.280 65 R HA 0.073 4.382 4.340 -0.051 0.000 0.207 65 R C 0.496 176.756 176.300 -0.066 0.000 1.043 65 R CA 0.164 56.140 56.100 -0.206 0.000 1.006 65 R CB 0.190 30.330 30.300 -0.266 0.000 0.885 65 R HN 0.219 nan 8.270 nan 0.000 0.467 66 M N 0.406 119.994 119.600 -0.021 0.000 2.369 66 M HA 0.157 4.607 4.480 -0.051 0.000 0.291 66 M C -0.130 176.209 176.300 0.066 0.000 1.178 66 M CA -0.658 54.662 55.300 0.033 0.000 0.996 66 M CB 0.447 33.087 32.600 0.066 0.000 1.472 66 M HN -0.172 nan 8.290 nan 0.000 0.496 67 N N 1.560 120.297 118.700 0.061 0.000 2.801 67 N HA 0.152 4.862 4.740 -0.051 0.000 0.235 67 N C 0.634 176.155 175.510 0.018 0.000 1.069 67 N CA -0.082 52.986 53.050 0.030 0.000 0.946 67 N CB 1.064 39.553 38.487 0.004 0.000 1.212 67 N HN 0.574 nan 8.380 nan 0.000 0.509 68 K N 1.871 122.240 120.400 -0.053 0.000 2.009 68 K HA -0.189 4.100 4.320 -0.051 0.000 0.210 68 K C 1.421 177.865 176.600 -0.260 0.000 1.049 68 K CA 1.434 57.512 56.287 -0.349 0.000 0.929 68 K CB 0.205 32.344 32.500 -0.601 0.000 0.714 68 K HN 0.443 nan 8.250 nan 0.000 0.440 69 E N 0.447 120.556 120.200 -0.152 0.000 2.077 69 E HA -0.251 4.068 4.350 -0.051 0.000 0.193 69 E C 1.972 178.547 176.600 -0.041 0.000 0.989 69 E CA 1.500 57.843 56.400 -0.095 0.000 0.800 69 E CB 0.025 29.690 29.700 -0.059 0.000 0.746 69 E HN 0.401 nan 8.360 nan 0.000 0.452 70 E N 0.213 120.401 120.200 -0.021 0.000 2.058 70 E HA -0.209 4.111 4.350 -0.051 0.000 0.194 70 E C 2.087 178.723 176.600 0.060 0.000 0.997 70 E CA 1.422 57.828 56.400 0.011 0.000 0.801 70 E CB -0.096 29.600 29.700 -0.006 0.000 0.746 70 E HN 0.344 nan 8.360 nan 0.000 0.450 71 I N 0.805 121.416 120.570 0.067 0.000 2.226 71 I HA -0.286 3.853 4.170 -0.051 0.000 0.245 71 I C 2.323 178.548 176.117 0.181 0.000 1.100 71 I CA 0.818 62.220 61.300 0.169 0.000 1.374 71 I CB -0.172 37.962 38.000 0.223 0.000 1.057 71 I HN 0.207 nan 8.210 nan 0.000 0.413 72 L N -0.258 121.001 121.223 0.061 0.000 2.046 72 L HA -0.190 4.119 4.340 -0.051 0.000 0.208 72 L C 2.595 179.482 176.870 0.029 0.000 1.077 72 L CA 0.974 55.827 54.840 0.021 0.000 0.747 72 L CB -0.677 41.343 42.059 -0.064 0.000 0.896 72 L HN 0.095 nan 8.230 nan 0.000 0.432 73 V N -0.335 119.606 119.914 0.044 0.000 2.343 73 V HA -0.307 3.783 4.120 -0.051 0.000 0.247 73 V C 2.281 178.425 176.094 0.083 0.000 1.051 73 V CA 1.854 64.181 62.300 0.046 0.000 1.036 73 V CB -0.603 31.247 31.823 0.045 0.000 0.654 73 V HN 0.341 nan 8.190 nan 0.000 0.451 74 F N 0.719 120.657 119.950 -0.020 0.000 2.095 74 F HA -0.206 4.291 4.527 -0.051 0.000 0.298 74 F C 2.089 177.875 175.800 -0.024 0.000 1.104 74 F CA 1.711 59.698 58.000 -0.021 0.000 1.232 74 F CB -0.338 38.654 39.000 -0.013 0.000 0.987 74 F HN 0.071 nan 8.300 nan 0.000 0.475 75 I N 0.288 120.792 120.570 -0.111 0.000 2.179 75 I HA -0.321 3.818 4.170 -0.051 0.000 0.242 75 I C 2.578 178.579 176.117 -0.194 0.000 1.088 75 I CA 1.702 62.875 61.300 -0.213 0.000 1.357 75 I CB -0.623 37.353 38.000 -0.040 0.000 1.051 75 I HN 0.115 nan 8.210 nan 0.000 0.409 76 K N 0.837 121.169 120.400 -0.115 0.000 2.074 76 K HA -0.196 4.093 4.320 -0.051 0.000 0.209 76 K C 2.142 178.659 176.600 -0.138 0.000 1.048 76 K CA 1.916 58.142 56.287 -0.102 0.000 0.926 76 K CB -0.029 32.434 32.500 -0.062 0.000 0.713 76 K HN 0.166 nan 8.250 nan 0.000 0.444 77 S N -0.162 115.443 115.700 -0.158 0.000 2.474 77 S HA -0.088 4.352 4.470 -0.051 0.000 0.235 77 S C 1.595 176.040 174.600 -0.257 0.000 0.997 77 S CA 0.848 58.945 58.200 -0.172 0.000 0.949 77 S CB -0.064 63.071 63.200 -0.109 0.000 0.766 77 S HN 0.429 nan 8.310 nan 0.000 0.517 78 C N 1.173 120.276 119.300 -0.327 0.000 2.697 78 C HA 0.262 4.691 4.460 -0.051 0.000 0.267 78 C C 1.052 175.951 174.990 -0.153 0.000 1.278 78 C CA -0.608 58.230 59.018 -0.299 0.000 1.708 78 C CB -1.208 26.262 27.740 -0.451 0.000 1.860 78 C HN 0.553 nan 8.230 nan 0.000 0.589 79 Q N 1.321 121.022 119.800 -0.164 0.000 2.279 79 Q HA 0.176 4.486 4.340 -0.051 0.000 0.256 79 Q C -0.213 175.704 176.000 -0.139 0.000 0.937 79 Q CA 0.113 55.861 55.803 -0.092 0.000 0.933 79 Q CB 0.476 29.160 28.738 -0.090 0.000 1.189 79 Q HN 0.637 nan 8.270 nan 0.000 0.417 80 H N 1.866 120.852 119.070 -0.140 0.000 2.500 80 H HA 0.005 4.530 4.556 -0.051 0.000 0.351 80 H C 0.876 176.148 175.328 -0.093 0.000 1.281 80 H CA 0.011 55.995 56.048 -0.107 0.000 1.368 80 H CB 1.150 30.846 29.762 -0.109 0.000 1.616 80 H HN 0.812 nan 8.280 nan 0.000 0.591 81 E N -0.130 120.102 120.200 0.054 0.000 2.204 81 E HA -0.150 4.170 4.350 -0.051 0.000 0.195 81 E C 1.807 178.420 176.600 0.021 0.000 0.990 81 E CA 1.585 57.996 56.400 0.019 0.000 0.821 81 E CB -0.287 29.424 29.700 0.020 0.000 0.750 81 E HN 0.581 nan 8.360 nan 0.000 0.477 82 C N -1.047 118.270 119.300 0.028 0.000 2.472 82 C HA 0.515 4.944 4.460 -0.051 0.000 0.278 82 C C 1.986 176.989 174.990 0.022 0.000 1.447 82 C CA -0.032 59.010 59.018 0.039 0.000 1.773 82 C CB -0.718 27.062 27.740 0.067 0.000 1.793 82 C HN 0.671 nan 8.230 nan 0.000 0.544 83 G N 0.010 108.773 108.800 -0.061 0.000 2.254 83 G HA2 0.037 3.966 3.960 -0.051 0.000 0.225 83 G HA3 0.037 3.966 3.960 -0.051 0.000 0.225 83 G C 0.494 175.230 174.900 -0.273 0.000 1.003 83 G CA 0.111 45.163 45.100 -0.081 0.000 0.622 83 G HN 1.185 nan 8.290 nan 0.000 0.507 84 G N -0.525 107.816 108.800 -0.764 0.000 2.606 84 G HA2 0.595 4.524 3.960 -0.051 0.000 0.252 84 G HA3 0.595 4.524 3.960 -0.051 0.000 0.252 84 G C -0.181 174.461 174.900 -0.431 0.000 1.206 84 G CA 0.390 44.758 45.100 -1.220 0.000 0.861 84 G HN 1.041 nan 8.290 nan 0.000 0.561 85 V N 0.635 120.402 119.914 -0.245 0.000 2.555 85 V HA 0.538 4.628 4.120 -0.051 0.000 0.302 85 V C 0.496 176.623 176.094 0.055 0.000 1.038 85 V CA -0.672 61.606 62.300 -0.036 0.000 0.887 85 V CB 1.460 33.269 31.823 -0.025 0.000 0.991 85 V HN 1.049 nan 8.190 nan 0.000 0.434 86 S N 3.233 118.991 115.700 0.096 0.000 2.713 86 S HA 0.672 5.112 4.470 -0.051 0.000 0.283 86 S C 1.155 175.716 174.600 -0.065 0.000 1.161 86 S CA 0.031 58.288 58.200 0.095 0.000 0.999 86 S CB 1.766 65.079 63.200 0.189 0.000 1.039 86 S HN 1.056 nan 8.310 nan 0.000 0.548 87 A N 0.498 123.111 122.820 -0.346 0.000 1.968 87 A HA 0.340 4.630 4.320 -0.051 0.000 0.217 87 A C 1.226 178.585 177.584 -0.375 0.000 1.169 87 A CA 1.132 52.740 52.037 -0.714 0.000 0.638 87 A CB -0.614 17.651 19.000 -1.225 0.000 0.812 87 A HN 0.966 nan 8.150 nan 0.000 0.446 88 S N -2.557 112.941 115.700 -0.336 0.000 2.643 88 S HA 0.530 4.970 4.470 -0.051 0.000 0.270 88 S C -1.114 173.448 174.600 -0.064 0.000 1.166 88 S CA -0.781 57.305 58.200 -0.189 0.000 0.815 88 S CB 0.440 63.387 63.200 -0.421 0.000 1.139 88 S HN 0.252 nan 8.310 nan 0.000 0.472 89 I N 2.617 123.218 120.570 0.050 0.000 2.598 89 I HA 0.371 4.510 4.170 -0.051 0.000 0.284 89 I C 1.619 177.845 176.117 0.181 0.000 1.140 89 I CA 1.350 62.690 61.300 0.065 0.000 1.420 89 I CB 0.381 38.422 38.000 0.068 0.000 1.387 89 I HN 1.078 nan 8.210 nan 0.000 0.553 90 G N 4.090 112.988 108.800 0.165 0.000 2.225 90 G HA2 -0.223 3.707 3.960 -0.051 0.000 0.254 90 G HA3 -0.223 3.707 3.960 -0.051 0.000 0.254 90 G C 0.364 175.395 174.900 0.219 0.000 0.988 90 G CA -0.328 44.881 45.100 0.181 0.000 0.625 90 G HN 0.703 nan 8.290 nan 0.000 0.527 91 H N 0.734 119.864 119.070 0.099 0.000 2.534 91 H HA 0.403 4.928 4.556 -0.051 0.000 0.364 91 H C -0.478 174.902 175.328 0.088 0.000 1.328 91 H CA -0.165 55.930 56.048 0.077 0.000 1.415 91 H CB 0.765 30.541 29.762 0.023 0.000 1.573 91 H HN 0.189 nan 8.280 nan 0.000 0.601 92 D N 1.832 122.318 120.400 0.143 0.000 2.225 92 D HA 0.184 4.794 4.640 -0.051 0.000 0.249 92 D C -2.065 174.202 176.300 -0.055 0.000 1.052 92 D CA -1.592 52.396 54.000 -0.020 0.000 0.909 92 D CB 1.009 41.869 40.800 0.100 0.000 1.186 92 D HN 0.263 nan 8.370 nan 0.000 0.431 93 P HA 0.160 nan 4.420 nan 0.000 0.272 93 P C -0.834 176.560 177.300 0.157 0.000 1.223 93 P CA 0.098 63.093 63.100 -0.176 0.000 0.784 93 P CB 0.783 32.199 31.700 -0.474 0.000 0.923 94 H N -0.316 118.827 119.070 0.123 0.000 3.094 94 H HA 0.238 4.763 4.556 -0.051 0.000 0.346 94 H C 0.824 176.203 175.328 0.084 0.000 1.238 94 H CA -0.645 55.484 56.048 0.134 0.000 1.209 94 H CB 0.773 30.606 29.762 0.118 0.000 1.911 94 H HN 0.112 nan 8.280 nan 0.000 0.540 95 L N 2.863 123.986 121.223 -0.166 0.000 2.127 95 L HA -0.188 4.121 4.340 -0.051 0.000 0.211 95 L C 1.898 178.786 176.870 0.029 0.000 1.089 95 L CA 1.249 56.060 54.840 -0.048 0.000 0.757 95 L CB -0.342 41.584 42.059 -0.223 0.000 0.899 95 L HN 0.673 nan 8.230 nan 0.000 0.434 96 L N -1.575 119.706 121.223 0.097 0.000 2.012 96 L HA -0.264 4.045 4.340 -0.051 0.000 0.210 96 L C 2.392 179.073 176.870 -0.314 0.000 1.073 96 L CA 1.549 56.282 54.840 -0.179 0.000 0.748 96 L CB -0.575 41.156 42.059 -0.546 0.000 0.891 96 L HN 0.220 nan 8.230 nan 0.000 0.431 97 Y N -1.271 119.116 120.300 0.146 0.000 2.490 97 Y HA -0.047 4.473 4.550 -0.050 0.000 0.285 97 Y C 2.704 178.615 175.900 0.019 0.000 1.117 97 Y CA 0.600 58.730 58.100 0.050 0.000 1.262 97 Y CB -1.248 37.230 38.460 0.030 0.000 1.043 97 Y HN 0.064 nan 8.280 nan 0.000 0.553 98 T N 0.869 115.487 114.554 0.107 0.000 2.708 98 T HA -0.171 4.148 4.350 -0.051 0.000 0.266 98 T C 2.000 176.712 174.700 0.021 0.000 1.037 98 T CA 1.408 63.541 62.100 0.055 0.000 1.146 98 T CB -0.578 68.340 68.868 0.083 0.000 0.865 98 T HN 0.200 nan 8.240 nan 0.000 0.435 99 L N 1.361 122.586 121.223 0.005 0.000 1.994 99 L HA -0.053 4.256 4.340 -0.051 0.000 0.208 99 L C 2.494 179.321 176.870 -0.070 0.000 1.071 99 L CA 1.807 56.629 54.840 -0.030 0.000 0.745 99 L CB -1.096 40.952 42.059 -0.018 0.000 0.892 99 L HN 0.097 nan 8.230 nan 0.000 0.431 100 S N -0.051 115.605 115.700 -0.073 0.000 2.374 100 S HA -0.233 4.206 4.470 -0.051 0.000 0.227 100 S C 2.084 176.659 174.600 -0.042 0.000 1.037 100 S CA 1.321 59.436 58.200 -0.142 0.000 1.024 100 S CB -0.763 62.434 63.200 -0.005 0.000 0.861 100 S HN 0.712 nan 8.310 nan 0.000 0.456 101 A N 0.942 123.771 122.820 0.015 0.000 1.877 101 A HA -0.060 4.230 4.320 -0.051 0.000 0.216 101 A C 2.344 179.936 177.584 0.014 0.000 1.186 101 A CA 1.630 53.682 52.037 0.025 0.000 0.620 101 A CB -0.912 18.091 19.000 0.006 0.000 0.822 101 A HN 0.355 nan 8.150 nan 0.000 0.443 102 V N -0.015 119.895 119.914 -0.006 0.000 2.515 102 V HA -0.296 3.793 4.120 -0.051 0.000 0.250 102 V C 2.608 178.697 176.094 -0.008 0.000 1.058 102 V CA 2.161 64.456 62.300 -0.009 0.000 1.064 102 V CB -0.879 30.935 31.823 -0.016 0.000 0.675 102 V HN 0.635 nan 8.190 nan 0.000 0.461 103 Q N -0.445 119.339 119.800 -0.026 0.000 2.050 103 Q HA -0.159 4.151 4.340 -0.051 0.000 0.202 103 Q C 2.276 178.313 176.000 0.062 0.000 0.980 103 Q CA 1.806 57.608 55.803 -0.002 0.000 0.840 103 Q CB -0.227 28.429 28.738 -0.136 0.000 0.898 103 Q HN 0.569 nan 8.270 nan 0.000 0.424 104 I N 0.598 121.214 120.570 0.077 0.000 2.179 104 I HA -0.302 3.838 4.170 -0.051 0.000 0.242 104 I C 2.130 178.280 176.117 0.054 0.000 1.088 104 I CA 1.151 62.491 61.300 0.067 0.000 1.357 104 I CB -0.232 37.840 38.000 0.120 0.000 1.051 104 I HN 0.202 nan 8.210 nan 0.000 0.409 105 L N -0.129 121.142 121.223 0.080 0.000 2.131 105 L HA -0.180 4.129 4.340 -0.051 0.000 0.210 105 L C 2.550 179.464 176.870 0.073 0.000 1.092 105 L CA 1.285 56.181 54.840 0.092 0.000 0.759 105 L CB -0.911 41.165 42.059 0.029 0.000 0.903 105 L HN 0.288 nan 8.230 nan 0.000 0.435 106 T N 0.262 114.836 114.554 0.032 0.000 2.777 106 T HA -0.117 4.202 4.350 -0.051 0.000 0.266 106 T C 2.003 176.714 174.700 0.018 0.000 1.040 106 T CA 1.016 63.123 62.100 0.013 0.000 1.141 106 T CB -0.209 68.642 68.868 -0.028 0.000 0.868 106 T HN 0.191 nan 8.240 nan 0.000 0.444 107 L N -0.382 120.834 121.223 -0.013 0.000 2.043 107 L HA -0.145 4.165 4.340 -0.051 0.000 0.212 107 L C 2.012 178.869 176.870 -0.021 0.000 1.075 107 L CA 1.497 56.292 54.840 -0.075 0.000 0.752 107 L CB -0.497 41.428 42.059 -0.224 0.000 0.891 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 Y N -0.983 119.343 120.300 0.043 0.000 2.457 108 Y HA 0.042 4.561 4.550 -0.050 0.000 0.263 108 Y C 0.634 176.556 175.900 0.038 0.000 1.164 108 Y CA -0.759 57.364 58.100 0.038 0.000 1.274 108 Y CB -0.509 37.969 38.460 0.029 0.000 1.097 108 Y HN 0.164 nan 8.280 nan 0.000 0.523 109 D N 0.201 120.706 120.400 0.174 0.000 2.686 109 D HA -0.204 4.406 4.640 -0.051 0.000 0.235 109 D C -0.279 176.116 176.300 0.158 0.000 1.160 109 D CA 0.973 55.053 54.000 0.133 0.000 0.645 109 D CB -1.057 39.814 40.800 0.119 0.000 1.039 109 D HN 0.160 nan 8.370 nan 0.000 0.423 110 S N 0.195 115.948 115.700 0.088 0.000 2.901 110 S HA 0.195 4.635 4.470 -0.051 0.000 0.248 110 S C 1.453 175.879 174.600 -0.289 0.000 1.021 110 S CA -0.679 57.442 58.200 -0.132 0.000 1.090 110 S CB 0.341 63.469 63.200 -0.120 0.000 1.039 110 S HN 0.280 nan 8.310 nan 0.000 0.514 111 I N 3.270 123.806 120.570 -0.056 0.000 2.335 111 I HA -0.164 3.976 4.170 -0.051 0.000 0.251 111 I C 2.510 178.589 176.117 -0.062 0.000 1.129 111 I CA 1.586 62.866 61.300 -0.033 0.000 1.402 111 I CB -0.783 37.237 38.000 0.033 0.000 1.069 111 I HN 0.597 nan 8.210 nan 0.000 0.424 112 H N -0.757 118.321 119.070 0.014 0.000 2.518 112 H HA -0.014 4.511 4.556 -0.051 0.000 0.289 112 H C 2.136 177.466 175.328 0.003 0.000 1.051 112 H CA 0.884 56.936 56.048 0.006 0.000 1.280 112 H CB -1.091 28.674 29.762 0.005 0.000 1.380 112 H HN 0.167 nan 8.280 nan 0.000 0.566 113 V N 2.339 122.032 119.914 -0.368 0.000 2.469 113 V HA -0.168 3.922 4.120 -0.051 0.000 0.251 113 V C 1.821 177.866 176.094 -0.082 0.000 1.064 113 V CA 1.813 63.990 62.300 -0.204 0.000 1.066 113 V CB -0.471 31.216 31.823 -0.227 0.000 0.667 113 V HN 0.501 nan 8.190 nan 0.000 0.461 114 I N -2.791 117.739 120.570 -0.067 0.000 2.982 114 I HA 0.420 4.559 4.170 -0.051 0.000 0.312 114 I C 0.054 176.163 176.117 -0.014 0.000 1.041 114 I CA -0.832 60.443 61.300 -0.041 0.000 1.053 114 I CB 1.422 39.394 38.000 -0.047 0.000 1.248 114 I HN -0.072 nan 8.210 nan 0.000 0.471 115 N N 1.790 120.482 118.700 -0.014 0.000 2.415 115 N HA 0.224 4.934 4.740 -0.051 0.000 0.250 115 N C 0.661 176.173 175.510 0.004 0.000 1.127 115 N CA -0.356 52.694 53.050 -0.000 0.000 0.945 115 N CB 1.053 39.537 38.487 -0.005 0.000 1.196 115 N HN 0.559 nan 8.380 nan 0.000 0.499 116 V N 3.045 122.967 119.914 0.013 0.000 2.358 116 V HA -0.202 3.887 4.120 -0.051 0.000 0.246 116 V C 1.460 177.565 176.094 0.019 0.000 1.047 116 V CA 1.488 63.797 62.300 0.015 0.000 1.035 116 V CB -0.390 31.446 31.823 0.020 0.000 0.658 116 V HN 0.696 nan 8.190 nan 0.000 0.452 117 D N 0.205 120.617 120.400 0.019 0.000 2.133 117 D HA -0.181 4.429 4.640 -0.051 0.000 0.195 117 D C 2.242 178.559 176.300 0.028 0.000 0.997 117 D CA 1.354 55.366 54.000 0.021 0.000 0.840 117 D CB -0.195 40.615 40.800 0.017 0.000 0.947 117 D HN 0.431 nan 8.370 nan 0.000 0.452 118 K N 0.134 120.549 120.400 0.026 0.000 2.155 118 K HA -0.016 4.274 4.320 -0.051 0.000 0.203 118 K C 2.175 178.812 176.600 0.060 0.000 1.052 118 K CA 0.277 56.586 56.287 0.036 0.000 0.948 118 K CB 0.090 32.601 32.500 0.017 0.000 0.728 118 K HN -0.003 nan 8.250 nan 0.000 0.448 119 V N 1.181 121.122 119.914 0.045 0.000 2.287 119 V HA -0.251 3.839 4.120 -0.051 0.000 0.248 119 V C 2.287 178.444 176.094 0.106 0.000 1.053 119 V CA 1.601 63.944 62.300 0.072 0.000 1.027 119 V CB -0.405 31.439 31.823 0.035 0.000 0.646 119 V HN 0.069 nan 8.190 nan 0.000 0.447 120 V N 0.308 120.260 119.914 0.064 0.000 2.287 120 V HA -0.291 3.799 4.120 -0.051 0.000 0.248 120 V C 2.718 178.850 176.094 0.064 0.000 1.053 120 V CA 2.147 64.478 62.300 0.052 0.000 1.027 120 V CB -1.207 30.635 31.823 0.032 0.000 0.646 120 V HN 0.574 nan 8.190 nan 0.000 0.447 121 A N -1.033 121.828 122.820 0.068 0.000 1.902 121 A HA -0.278 4.012 4.320 -0.051 0.000 0.217 121 A C 2.159 179.795 177.584 0.087 0.000 1.181 121 A CA 2.139 54.214 52.037 0.063 0.000 0.623 121 A CB -0.778 18.256 19.000 0.055 0.000 0.818 121 A HN 0.642 nan 8.150 nan 0.000 0.443 122 Y N 0.762 121.057 120.300 -0.009 0.000 2.114 122 Y HA -0.206 4.314 4.550 -0.051 0.000 0.284 122 Y C 2.394 178.290 175.900 -0.007 0.000 1.143 122 Y CA 2.038 60.127 58.100 -0.019 0.000 1.135 122 Y CB -0.501 37.944 38.460 -0.024 0.000 0.980 122 Y HN 0.066 nan 8.280 nan 0.000 0.499 123 V N 0.864 120.781 119.914 0.006 0.000 2.295 123 V HA -0.365 3.725 4.120 -0.051 0.000 0.246 123 V C 2.435 178.552 176.094 0.038 0.000 1.049 123 V CA 2.347 64.615 62.300 -0.053 0.000 1.024 123 V CB -0.945 30.877 31.823 -0.002 0.000 0.648 123 V HN 0.511 nan 8.190 nan 0.000 0.447 124 Q N 0.554 120.382 119.800 0.046 0.000 2.135 124 Q HA -0.241 4.068 4.340 -0.051 0.000 0.204 124 Q C 2.345 178.329 176.000 -0.026 0.000 0.981 124 Q CA 2.208 58.042 55.803 0.051 0.000 0.856 124 Q CB -0.203 28.553 28.738 0.029 0.000 0.902 124 Q HN 0.783 nan 8.270 nan 0.000 0.425 125 S N -0.462 115.190 115.700 -0.079 0.000 2.447 125 S HA -0.062 4.377 4.470 -0.051 0.000 0.233 125 S C 1.658 176.146 174.600 -0.185 0.000 1.006 125 S CA 0.637 58.760 58.200 -0.128 0.000 0.957 125 S CB -0.162 62.964 63.200 -0.124 0.000 0.773 125 S HN 0.471 nan 8.310 nan 0.000 0.507 126 L N 0.431 121.536 121.223 -0.196 0.000 2.592 126 L HA 0.286 4.596 4.340 -0.051 0.000 0.227 126 L C 1.326 178.058 176.870 -0.229 0.000 1.127 126 L CA -0.021 54.700 54.840 -0.198 0.000 0.884 126 L CB -0.162 41.761 42.059 -0.226 0.000 1.065 126 L HN 0.389 nan 8.230 nan 0.000 0.457 127 Q N 1.416 120.989 119.800 -0.378 0.000 2.314 127 Q HA 0.135 4.445 4.340 -0.051 0.000 0.258 127 Q C -0.417 175.298 176.000 -0.474 0.000 0.954 127 Q CA -0.183 55.132 55.803 -0.812 0.000 0.890 127 Q CB 0.914 29.113 28.738 -0.899 0.000 1.210 127 Q HN -0.014 nan 8.270 nan 0.000 0.410 128 K N 2.565 122.674 120.400 -0.485 0.000 2.177 128 K HA 0.143 4.433 4.320 -0.051 0.000 0.238 128 K C 0.665 177.107 176.600 -0.262 0.000 1.015 128 K CA -0.349 55.750 56.287 -0.314 0.000 0.922 128 K CB 0.551 32.873 32.500 -0.297 0.000 1.127 128 K HN 0.668 nan 8.250 nan 0.000 0.469 129 E N 0.962 121.057 120.200 -0.175 0.000 2.153 129 E HA -0.206 4.113 4.350 -0.051 0.000 0.194 129 E C 0.755 177.292 176.600 -0.106 0.000 0.988 129 E CA 1.565 57.892 56.400 -0.122 0.000 0.811 129 E CB 0.081 29.732 29.700 -0.082 0.000 0.746 129 E HN 0.534 nan 8.360 nan 0.000 0.466 130 D N -0.917 119.411 120.400 -0.120 0.000 2.349 130 D HA -0.009 4.600 4.640 -0.051 0.000 0.224 130 D C 1.297 177.557 176.300 -0.067 0.000 1.029 130 D CA 0.863 54.830 54.000 -0.055 0.000 0.879 130 D CB 0.311 41.114 40.800 0.006 0.000 0.906 130 D HN 0.239 nan 8.370 nan 0.000 0.528 131 G N 0.046 108.729 108.800 -0.195 0.000 2.213 131 G HA2 -0.292 3.637 3.960 -0.051 0.000 0.236 131 G HA3 -0.292 3.637 3.960 -0.051 0.000 0.236 131 G C 0.510 175.176 174.900 -0.390 0.000 0.991 131 G CA 0.387 45.373 45.100 -0.191 0.000 0.629 131 G HN 0.833 nan 8.290 nan 0.000 0.517 132 S N -0.210 115.054 115.700 -0.727 0.000 2.596 132 S HA 0.701 5.141 4.470 -0.051 0.000 0.260 132 S C -0.211 173.984 174.600 -0.674 0.000 1.336 132 S CA -0.090 57.497 58.200 -1.022 0.000 0.993 132 S CB 1.015 63.126 63.200 -1.815 0.000 0.923 132 S HN 0.585 nan 8.310 nan 0.000 0.567 133 F N -0.003 119.786 119.950 -0.269 0.000 2.520 133 F HA 0.666 5.163 4.527 -0.051 0.000 0.322 133 F C 0.619 176.405 175.800 -0.023 0.000 1.103 133 F CA -0.657 57.273 58.000 -0.116 0.000 0.926 133 F CB 1.776 40.762 39.000 -0.023 0.000 1.154 133 F HN 0.917 nan 8.300 nan 0.000 0.453 134 A N 1.452 124.305 122.820 0.056 0.000 2.322 134 A HA 0.531 4.820 4.320 -0.051 0.000 0.269 134 A C 1.303 178.763 177.584 -0.206 0.000 1.094 134 A CA 0.152 52.202 52.037 0.020 0.000 0.807 134 A CB 0.297 19.253 19.000 -0.074 0.000 1.047 134 A HN 1.015 nan 8.150 nan 0.000 0.487 135 G N -0.038 108.416 108.800 -0.578 0.000 2.448 135 G HA2 0.263 4.193 3.960 -0.051 0.000 0.218 135 G HA3 0.263 4.193 3.960 -0.051 0.000 0.218 135 G C 0.263 174.481 174.900 -1.138 0.000 1.135 135 G CA 1.342 45.541 45.100 -1.501 0.000 0.784 135 G HN 1.011 nan 8.290 nan 0.000 0.543 136 D N -1.907 118.175 120.400 -0.530 0.000 2.851 136 D HA 0.035 4.644 4.640 -0.051 0.000 0.339 136 D C 1.373 177.561 176.300 -0.187 0.000 1.347 136 D CA -0.361 53.482 54.000 -0.262 0.000 0.888 136 D CB -0.207 40.583 40.800 -0.017 0.000 1.431 136 D HN 0.181 nan 8.370 nan 0.000 0.509 137 I N -3.011 117.427 120.570 -0.219 0.000 2.850 137 I HA 0.084 4.224 4.170 -0.051 0.000 0.266 137 I C 0.719 176.561 176.117 -0.458 0.000 1.257 137 I CA 0.464 61.534 61.300 -0.383 0.000 1.465 137 I CB -0.481 37.204 38.000 -0.526 0.000 1.091 137 I HN 0.243 nan 8.210 nan 0.000 0.467 138 W N 1.909 123.201 121.300 -0.015 0.000 3.256 138 W HA 0.394 5.023 4.660 -0.051 0.000 0.269 138 W C 1.849 178.373 176.519 0.007 0.000 1.310 138 W CA 0.547 57.896 57.345 0.007 0.000 1.673 138 W CB 0.133 29.612 29.460 0.032 0.000 1.115 138 W HN 0.366 nan 8.180 nan 0.000 0.686 139 G N 0.895 109.766 108.800 0.119 0.000 2.141 139 G HA2 -0.334 3.595 3.960 -0.051 0.000 0.242 139 G HA3 -0.334 3.595 3.960 -0.051 0.000 0.242 139 G C 0.047 175.018 174.900 0.119 0.000 0.982 139 G CA -0.097 45.045 45.100 0.071 0.000 0.662 139 G HN 0.335 nan 8.290 nan 0.000 0.527 140 E N 0.650 120.962 120.200 0.187 0.000 2.351 140 E HA 0.334 4.654 4.350 -0.051 0.000 0.266 140 E C 0.317 177.120 176.600 0.339 0.000 1.031 140 E CA -0.489 56.069 56.400 0.264 0.000 0.911 140 E CB 0.175 30.096 29.700 0.368 0.000 0.986 140 E HN 0.179 nan 8.360 nan 0.000 0.446 141 I N 4.690 125.401 120.570 0.235 0.000 2.336 141 I HA 0.330 4.469 4.170 -0.051 0.000 0.292 141 I C -0.089 176.110 176.117 0.137 0.000 0.991 141 I CA -0.164 61.252 61.300 0.193 0.000 1.227 141 I CB 1.205 39.245 38.000 0.066 0.000 1.366 141 I HN 0.605 nan 8.210 nan 0.000 0.466 142 D N 3.306 123.728 120.400 0.035 0.000 2.886 142 D HA 0.092 4.702 4.640 -0.051 0.000 0.216 142 D C 0.826 177.016 176.300 -0.184 0.000 1.256 142 D CA -0.202 53.651 54.000 -0.244 0.000 0.844 142 D CB 2.152 42.485 40.800 -0.778 0.000 1.669 142 D HN 0.622 nan 8.370 nan 0.000 0.513 143 T N 0.838 115.355 114.554 -0.063 0.000 2.897 143 T HA -0.129 4.190 4.350 -0.051 0.000 0.271 143 T C 1.671 176.305 174.700 -0.109 0.000 1.084 143 T CA 0.835 62.911 62.100 -0.040 0.000 1.123 143 T CB -0.019 68.784 68.868 -0.107 0.000 0.865 143 T HN 0.375 nan 8.240 nan 0.000 0.496 144 R N 0.281 120.626 120.500 -0.258 0.000 2.117 144 R HA -0.025 4.285 4.340 -0.051 0.000 0.243 144 R C 2.106 178.455 176.300 0.081 0.000 1.143 144 R CA 1.924 57.925 56.100 -0.165 0.000 0.968 144 R CB -0.550 29.561 30.300 -0.315 0.000 0.863 144 R HN 0.562 nan 8.270 nan 0.000 0.444 145 F N -0.410 119.603 119.950 0.106 0.000 2.416 145 F HA -0.026 4.471 4.527 -0.049 0.000 0.296 145 F C 2.497 178.267 175.800 -0.050 0.000 1.099 145 F CA -0.058 57.972 58.000 0.052 0.000 1.427 145 F CB -0.005 39.035 39.000 0.066 0.000 1.079 145 F HN -0.052 nan 8.300 nan 0.000 0.536 146 S N 0.834 116.640 115.700 0.177 0.000 2.370 146 S HA -0.218 4.222 4.470 -0.051 0.000 0.226 146 S C 1.749 176.424 174.600 0.125 0.000 1.033 146 S CA 1.380 59.635 58.200 0.091 0.000 1.011 146 S CB -0.601 62.613 63.200 0.023 0.000 0.852 146 S HN 0.417 nan 8.310 nan 0.000 0.457 147 F N 1.832 121.813 119.950 0.053 0.000 2.113 147 F HA -0.154 4.344 4.527 -0.049 0.000 0.297 147 F C 2.416 178.206 175.800 -0.017 0.000 1.103 147 F CA 0.816 58.845 58.000 0.048 0.000 1.248 147 F CB -0.817 38.161 39.000 -0.037 0.000 0.999 147 F HN 0.188 nan 8.300 nan 0.000 0.475 148 C N 0.813 120.092 119.300 -0.036 0.000 2.413 148 C HA -0.168 4.261 4.460 -0.051 0.000 0.276 148 C C 3.174 177.993 174.990 -0.285 0.000 1.248 148 C CA 1.251 60.189 59.018 -0.133 0.000 1.742 148 C CB -1.901 25.895 27.740 0.093 0.000 2.017 148 C HN 0.669 nan 8.230 nan 0.000 0.481 149 A N 0.821 123.410 122.820 -0.384 0.000 1.858 149 A HA -0.107 4.183 4.320 -0.051 0.000 0.216 149 A C 2.320 179.664 177.584 -0.400 0.000 1.190 149 A CA 2.466 54.174 52.037 -0.549 0.000 0.617 149 A CB -0.918 17.247 19.000 -1.393 0.000 0.827 149 A HN 0.669 nan 8.150 nan 0.000 0.443 150 V N -2.722 116.968 119.914 -0.373 0.000 2.548 150 V HA 0.108 4.197 4.120 -0.051 0.000 0.249 150 V C 2.455 178.372 176.094 -0.294 0.000 1.055 150 V CA 1.608 63.734 62.300 -0.291 0.000 1.065 150 V CB -1.203 30.426 31.823 -0.324 0.000 0.681 150 V HN 0.501 nan 8.190 nan 0.000 0.462 151 A N 0.941 123.472 122.820 -0.481 0.000 1.898 151 A HA -0.105 4.185 4.320 -0.051 0.000 0.216 151 A C 2.342 179.882 177.584 -0.075 0.000 1.181 151 A CA 2.428 54.252 52.037 -0.355 0.000 0.620 151 A CB -1.277 17.170 19.000 -0.921 0.000 0.819 151 A HN 0.541 nan 8.150 nan 0.000 0.442 152 T N 0.677 115.138 114.554 -0.155 0.000 2.684 152 T HA -0.117 4.203 4.350 -0.051 0.000 0.267 152 T C 1.820 176.488 174.700 -0.054 0.000 1.036 152 T CA 1.606 63.659 62.100 -0.078 0.000 1.148 152 T CB -0.408 68.412 68.868 -0.080 0.000 0.863 152 T HN 0.362 nan 8.240 nan 0.000 0.436 153 L N 0.643 121.821 121.223 -0.076 0.000 2.093 153 L HA -0.029 4.280 4.340 -0.051 0.000 0.208 153 L C 3.073 179.924 176.870 -0.032 0.000 1.085 153 L CA 1.040 55.850 54.840 -0.048 0.000 0.755 153 L CB -0.715 41.311 42.059 -0.055 0.000 0.904 153 L HN 0.242 nan 8.230 nan 0.000 0.435 154 A N 0.380 123.187 122.820 -0.021 0.000 1.908 154 A HA -0.186 4.104 4.320 -0.051 0.000 0.218 154 A C 2.242 179.811 177.584 -0.026 0.000 1.181 154 A CA 1.499 53.544 52.037 0.012 0.000 0.627 154 A CB -0.744 18.329 19.000 0.121 0.000 0.818 154 A HN 0.370 nan 8.150 nan 0.000 0.445 155 L N -0.857 120.340 121.223 -0.045 0.000 2.191 155 L HA -0.113 4.197 4.340 -0.051 0.000 0.212 155 L C 2.032 178.863 176.870 -0.064 0.000 1.103 155 L CA 0.787 55.560 54.840 -0.111 0.000 0.769 155 L CB -0.343 41.649 42.059 -0.111 0.000 0.908 155 L HN 0.365 nan 8.230 nan 0.000 0.438 156 L N -0.720 120.481 121.223 -0.037 0.000 2.558 156 L HA 0.184 4.494 4.340 -0.051 0.000 0.225 156 L C 1.366 178.227 176.870 -0.015 0.000 1.128 156 L CA 0.420 55.248 54.840 -0.020 0.000 0.868 156 L CB -0.322 41.731 42.059 -0.010 0.000 1.006 156 L HN 0.425 nan 8.230 nan 0.000 0.454 157 G N 0.858 109.645 108.800 -0.021 0.000 2.176 157 G HA2 -0.256 3.673 3.960 -0.051 0.000 0.252 157 G HA3 -0.256 3.673 3.960 -0.051 0.000 0.252 157 G C 0.507 175.402 174.900 -0.009 0.000 1.024 157 G CA 0.065 45.156 45.100 -0.015 0.000 0.755 157 G HN 0.309 nan 8.290 nan 0.000 0.507 158 K N -0.220 120.174 120.400 -0.010 0.000 2.792 158 K HA 0.338 4.627 4.320 -0.051 0.000 0.207 158 K C 1.774 178.371 176.600 -0.006 0.000 1.103 158 K CA -0.601 55.683 56.287 -0.004 0.000 1.048 158 K CB 0.239 32.740 32.500 0.001 0.000 0.777 158 K HN 0.384 nan 8.250 nan 0.000 0.468 159 L N 1.985 123.199 121.223 -0.014 0.000 2.187 159 L HA -0.207 4.102 4.340 -0.051 0.000 0.213 159 L C 1.569 178.438 176.870 -0.001 0.000 1.100 159 L CA 1.962 56.790 54.840 -0.020 0.000 0.765 159 L CB -0.083 41.953 42.059 -0.037 0.000 0.904 159 L HN 0.327 nan 8.230 nan 0.000 0.437 160 D N -0.444 119.958 120.400 0.003 0.000 2.378 160 D HA -0.146 4.464 4.640 -0.051 0.000 0.222 160 D C 1.714 178.025 176.300 0.019 0.000 0.980 160 D CA 0.933 54.940 54.000 0.011 0.000 0.907 160 D CB 0.040 40.844 40.800 0.007 0.000 0.899 160 D HN 0.294 nan 8.370 nan 0.000 0.527 161 A N 0.435 123.269 122.820 0.023 0.000 2.119 161 A HA 0.189 4.479 4.320 -0.051 0.000 0.217 161 A C 1.338 178.950 177.584 0.047 0.000 1.153 161 A CA 0.514 52.569 52.037 0.029 0.000 0.692 161 A CB -0.568 18.449 19.000 0.028 0.000 0.799 161 A HN 0.480 nan 8.150 nan 0.000 0.458 162 I N -4.637 115.975 120.570 0.070 0.000 3.100 162 I HA 0.432 4.572 4.170 -0.051 0.000 0.312 162 I C -0.091 176.075 176.117 0.082 0.000 1.063 162 I CA -1.335 60.032 61.300 0.111 0.000 1.031 162 I CB 0.750 38.903 38.000 0.255 0.000 1.243 162 I HN -0.091 nan 8.210 nan 0.000 0.483 163 N N 1.995 120.736 118.700 0.068 0.000 2.448 163 N HA 0.162 4.872 4.740 -0.051 0.000 0.250 163 N C 0.567 176.134 175.510 0.095 0.000 1.136 163 N CA 0.018 53.096 53.050 0.048 0.000 0.953 163 N CB 0.985 39.473 38.487 0.001 0.000 1.251 163 N HN 0.635 nan 8.380 nan 0.000 0.502 164 V N 3.084 123.054 119.914 0.093 0.000 2.379 164 V HA -0.145 3.945 4.120 -0.051 0.000 0.245 164 V C 2.153 178.330 176.094 0.138 0.000 1.044 164 V CA 1.359 63.730 62.300 0.117 0.000 1.036 164 V CB -0.465 31.391 31.823 0.055 0.000 0.664 164 V HN 0.574 nan 8.190 nan 0.000 0.453 165 E N 0.452 120.711 120.200 0.097 0.000 2.077 165 E HA -0.192 4.128 4.350 -0.051 0.000 0.193 165 E C 2.245 178.914 176.600 0.115 0.000 0.989 165 E CA 1.172 57.631 56.400 0.099 0.000 0.800 165 E CB -0.071 29.669 29.700 0.067 0.000 0.746 165 E HN 0.318 nan 8.360 nan 0.000 0.452 166 K N -0.075 120.382 120.400 0.095 0.000 2.097 166 K HA -0.033 4.257 4.320 -0.051 0.000 0.205 166 K C 2.060 178.745 176.600 0.142 0.000 1.050 166 K CA 1.016 57.354 56.287 0.085 0.000 0.938 166 K CB -0.409 32.106 32.500 0.025 0.000 0.718 166 K HN 0.212 nan 8.250 nan 0.000 0.442 167 A N 1.461 124.404 122.820 0.205 0.000 1.902 167 A HA -0.143 4.147 4.320 -0.051 0.000 0.217 167 A C 2.268 180.079 177.584 0.378 0.000 1.181 167 A CA 1.295 53.544 52.037 0.353 0.000 0.623 167 A CB -0.562 18.792 19.000 0.590 0.000 0.818 167 A HN 0.193 nan 8.150 nan 0.000 0.443 168 I N -0.754 120.062 120.570 0.410 0.000 2.179 168 I HA -0.256 3.884 4.170 -0.051 0.000 0.242 168 I C 2.556 178.774 176.117 0.169 0.000 1.088 168 I CA 1.753 63.271 61.300 0.364 0.000 1.357 168 I CB -0.344 37.822 38.000 0.277 0.000 1.051 168 I HN 0.522 nan 8.210 nan 0.000 0.409 169 E N 0.893 121.180 120.200 0.144 0.000 2.070 169 E HA -0.299 4.020 4.350 -0.051 0.000 0.197 169 E C 2.203 178.847 176.600 0.075 0.000 1.004 169 E CA 1.656 58.112 56.400 0.093 0.000 0.805 169 E CB -0.164 29.591 29.700 0.092 0.000 0.744 169 E HN 0.399 nan 8.360 nan 0.000 0.451 170 F N 0.743 120.682 119.950 -0.018 0.000 2.095 170 F HA -0.212 4.285 4.527 -0.049 0.000 0.298 170 F C 2.100 177.850 175.800 -0.083 0.000 1.104 170 F CA 1.408 59.378 58.000 -0.051 0.000 1.232 170 F CB -0.473 38.489 39.000 -0.063 0.000 0.987 170 F HN -0.109 nan 8.300 nan 0.000 0.475 171 V N 0.877 120.681 119.914 -0.183 0.000 2.343 171 V HA -0.320 3.770 4.120 -0.051 0.000 0.247 171 V C 2.491 178.513 176.094 -0.120 0.000 1.051 171 V CA 2.066 64.170 62.300 -0.327 0.000 1.036 171 V CB -0.763 30.677 31.823 -0.639 0.000 0.654 171 V HN 0.386 nan 8.190 nan 0.000 0.451 172 L N 0.842 122.044 121.223 -0.034 0.000 2.201 172 L HA -0.126 4.184 4.340 -0.051 0.000 0.212 172 L C 2.583 179.406 176.870 -0.077 0.000 1.105 172 L CA 1.616 56.475 54.840 0.032 0.000 0.775 172 L CB -0.706 41.370 42.059 0.029 0.000 0.913 172 L HN 0.560 nan 8.230 nan 0.000 0.440 173 S N -1.566 114.034 115.700 -0.166 0.000 2.507 173 S HA -0.129 4.311 4.470 -0.051 0.000 0.235 173 S C 1.631 176.074 174.600 -0.263 0.000 0.988 173 S CA 0.614 58.690 58.200 -0.208 0.000 0.944 173 S CB -0.686 62.382 63.200 -0.220 0.000 0.762 173 S HN 0.466 nan 8.310 nan 0.000 0.526 174 C N 1.437 120.566 119.300 -0.284 0.000 2.697 174 C HA 0.469 4.899 4.460 -0.051 0.000 0.267 174 C C 0.941 175.791 174.990 -0.233 0.000 1.278 174 C CA -0.775 58.108 59.018 -0.225 0.000 1.708 174 C CB -1.811 25.802 27.740 -0.211 0.000 1.860 174 C HN 0.703 nan 8.230 nan 0.000 0.589 175 M N 2.406 121.791 119.600 -0.359 0.000 2.217 175 M HA 0.226 4.676 4.480 -0.051 0.000 0.354 175 M C -0.458 175.572 176.300 -0.450 0.000 1.225 175 M CA 0.910 55.768 55.300 -0.736 0.000 1.137 175 M CB 0.308 32.509 32.600 -0.665 0.000 1.576 175 M HN 0.277 nan 8.290 nan 0.000 0.461 176 N N 3.033 121.436 118.700 -0.495 0.000 2.592 176 N HA 0.291 5.001 4.740 -0.051 0.000 0.292 176 N C 0.284 175.653 175.510 -0.235 0.000 1.260 176 N CA -0.462 52.421 53.050 -0.279 0.000 0.910 176 N CB 0.525 38.843 38.487 -0.281 0.000 1.257 176 N HN 0.771 nan 8.380 nan 0.000 0.569 177 F N 0.591 120.441 119.950 -0.168 0.000 2.250 177 F HA -0.106 4.386 4.527 -0.058 0.000 0.301 177 F C 1.064 176.817 175.800 -0.079 0.000 1.077 177 F CA 1.192 59.132 58.000 -0.101 0.000 1.348 177 F CB -0.331 38.635 39.000 -0.057 0.000 1.040 177 F HN 0.353 nan 8.300 nan 0.000 0.509 178 D N -1.047 118.678 120.400 -1.125 0.000 2.349 178 D HA 0.249 4.859 4.640 -0.051 0.000 0.214 178 D C 1.839 177.840 176.300 -0.498 0.000 1.063 178 D CA 0.483 53.949 54.000 -0.891 0.000 0.847 178 D CB 0.082 40.184 40.800 -1.163 0.000 0.933 178 D HN 0.500 nan 8.370 nan 0.000 0.513 179 G N -0.900 107.621 108.800 -0.466 0.000 2.195 179 G HA2 -0.167 3.763 3.960 -0.051 0.000 0.246 179 G HA3 -0.167 3.763 3.960 -0.051 0.000 0.246 179 G C 0.686 175.259 174.900 -0.545 0.000 0.984 179 G CA 0.025 44.898 45.100 -0.378 0.000 0.633 179 G HN 0.795 nan 8.290 nan 0.000 0.525 180 G N -0.822 107.546 108.800 -0.721 0.000 2.510 180 G HA2 0.698 4.627 3.960 -0.051 0.000 0.280 180 G HA3 0.698 4.627 3.960 -0.051 0.000 0.280 180 G C -0.642 173.752 174.900 -0.843 0.000 1.386 180 G CA -0.817 43.851 45.100 -0.720 0.000 1.047 180 G HN 0.453 nan 8.290 nan 0.000 0.527 181 F N -1.725 117.999 119.950 -0.377 0.000 2.601 181 F HA 0.638 5.135 4.527 -0.049 0.000 0.309 181 F C 0.675 176.331 175.800 -0.240 0.000 1.089 181 F CA -0.385 57.449 58.000 -0.278 0.000 0.940 181 F CB 2.292 41.144 39.000 -0.248 0.000 1.273 181 F HN 0.749 nan 8.300 nan 0.000 0.450 182 G N -0.148 108.638 108.800 -0.024 0.000 3.075 182 G HA2 0.367 4.297 3.960 -0.051 0.000 0.253 182 G HA3 0.367 4.297 3.960 -0.051 0.000 0.253 182 G C 0.411 175.272 174.900 -0.064 0.000 1.353 182 G CA -0.545 44.527 45.100 -0.046 0.000 1.051 182 G HN 0.813 nan 8.290 nan 0.000 0.553 183 C N -0.701 118.553 119.300 -0.077 0.000 2.413 183 C HA 0.172 4.601 4.460 -0.051 0.000 0.276 183 C C 1.422 176.400 174.990 -0.021 0.000 1.236 183 C CA 0.656 59.626 59.018 -0.081 0.000 1.735 183 C CB -0.911 26.787 27.740 -0.070 0.000 2.031 183 C HN 0.497 nan 8.230 nan 0.000 0.474 184 R N -1.273 119.217 120.500 -0.016 0.000 2.781 184 R HA 0.331 4.641 4.340 -0.051 0.000 0.269 184 R C -3.073 173.179 176.300 -0.081 0.000 1.025 184 R CA -1.682 54.431 56.100 0.021 0.000 0.914 184 R CB 0.493 30.858 30.300 0.108 0.000 1.236 184 R HN -0.127 nan 8.270 nan 0.000 0.465 185 P HA -0.016 nan 4.420 nan 0.000 0.262 185 P C 0.480 177.742 177.300 -0.064 0.000 1.182 185 P CA 1.311 64.330 63.100 -0.136 0.000 0.761 185 P CB 0.401 32.035 31.700 -0.111 0.000 0.795 186 G N 1.831 110.589 108.800 -0.070 0.000 2.199 186 G HA2 -0.240 3.689 3.960 -0.051 0.000 0.254 186 G HA3 -0.240 3.689 3.960 -0.051 0.000 0.254 186 G C 0.425 175.310 174.900 -0.026 0.000 0.982 186 G CA -0.040 45.037 45.100 -0.039 0.000 0.632 186 G HN 0.572 nan 8.290 nan 0.000 0.529 187 S N 0.674 116.352 115.700 -0.035 0.000 2.576 187 S HA 0.422 4.862 4.470 -0.051 0.000 0.276 187 S C 0.438 175.025 174.600 -0.021 0.000 1.339 187 S CA -0.190 57.998 58.200 -0.020 0.000 1.039 187 S CB 1.632 64.816 63.200 -0.027 0.000 0.902 187 S HN 0.537 nan 8.310 nan 0.000 0.516 188 E N 1.633 121.841 120.200 0.012 0.000 2.398 188 E HA 0.065 4.384 4.350 -0.051 0.000 0.263 188 E C -0.519 176.071 176.600 -0.017 0.000 1.046 188 E CA -0.233 56.183 56.400 0.027 0.000 0.908 188 E CB 0.511 30.258 29.700 0.078 0.000 0.963 188 E HN 0.518 nan 8.360 nan 0.000 0.431 189 S N 2.329 117.958 115.700 -0.117 0.000 2.549 189 S HA 0.067 4.506 4.470 -0.051 0.000 0.286 189 S C -0.447 174.098 174.600 -0.093 0.000 1.314 189 S CA 0.116 58.144 58.200 -0.287 0.000 1.062 189 S CB 0.267 62.999 63.200 -0.778 0.000 0.865 189 S HN 0.531 nan 8.310 nan 0.000 0.498 190 H N -0.088 118.877 119.070 -0.175 0.000 2.954 190 H HA 0.512 5.038 4.556 -0.049 0.000 0.361 190 H C 0.531 175.860 175.328 0.001 0.000 1.122 190 H CA -0.171 55.883 56.048 0.011 0.000 1.217 190 H CB 0.809 30.573 29.762 0.003 0.000 1.776 190 H HN 0.561 nan 8.280 nan 0.000 0.533 191 A N 3.220 126.099 122.820 0.098 0.000 1.948 191 A HA -0.127 4.163 4.320 -0.051 0.000 0.220 191 A C 2.306 179.933 177.584 0.073 0.000 1.177 191 A CA 1.929 54.088 52.037 0.204 0.000 0.636 191 A CB -1.223 17.943 19.000 0.277 0.000 0.815 191 A HN 0.887 nan 8.150 nan 0.000 0.449 192 G N -1.325 107.493 108.800 0.030 0.000 2.418 192 G HA2 -0.204 3.726 3.960 -0.051 0.000 0.217 192 G HA3 -0.204 3.726 3.960 -0.051 0.000 0.217 192 G C 1.570 176.166 174.900 -0.507 0.000 1.158 192 G CA 1.229 45.756 45.100 -0.955 0.000 0.771 192 G HN 0.544 nan 8.290 nan 0.000 0.545 193 Q N -0.264 119.406 119.800 -0.217 0.000 2.245 193 Q HA 0.233 4.543 4.340 -0.051 0.000 0.201 193 Q C 2.488 178.380 176.000 -0.180 0.000 0.955 193 Q CA 0.329 56.009 55.803 -0.205 0.000 0.870 193 Q CB -0.114 28.536 28.738 -0.147 0.000 0.945 193 Q HN 0.573 nan 8.270 nan 0.000 0.461 194 I N -0.631 119.881 120.570 -0.098 0.000 2.179 194 I HA -0.306 3.833 4.170 -0.051 0.000 0.242 194 I C 1.923 177.941 176.117 -0.165 0.000 1.088 194 I CA 1.255 62.511 61.300 -0.074 0.000 1.357 194 I CB -0.268 37.723 38.000 -0.015 0.000 1.051 194 I HN 0.244 nan 8.210 nan 0.000 0.409 195 Y N 1.888 121.994 120.300 -0.323 0.000 2.128 195 Y HA -0.385 4.134 4.550 -0.052 0.000 0.284 195 Y C 2.892 178.485 175.900 -0.511 0.000 1.154 195 Y CA 1.801 59.660 58.100 -0.402 0.000 1.149 195 Y CB -0.559 37.617 38.460 -0.474 0.000 0.976 195 Y HN 0.482 nan 8.280 nan 0.000 0.505 196 C N -1.665 117.338 119.300 -0.495 0.000 2.435 196 C HA -0.107 4.322 4.460 -0.051 0.000 0.279 196 C C 2.717 177.454 174.990 -0.423 0.000 1.321 196 C CA 0.388 59.009 59.018 -0.662 0.000 1.752 196 C CB -1.850 25.666 27.740 -0.374 0.000 1.959 196 C HN 0.671 nan 8.230 nan 0.000 0.500 197 C N 2.340 121.358 119.300 -0.470 0.000 2.466 197 C HA -0.031 4.399 4.460 -0.051 0.000 0.278 197 C C 3.266 177.940 174.990 -0.527 0.000 1.288 197 C CA 1.921 60.555 59.018 -0.639 0.000 1.722 197 C CB -1.426 25.504 27.740 -1.351 0.000 2.017 197 C HN 0.829 nan 8.230 nan 0.000 0.488 198 T N -0.614 113.650 114.554 -0.482 0.000 2.821 198 T HA -0.033 4.287 4.350 -0.051 0.000 0.267 198 T C 1.970 176.522 174.700 -0.247 0.000 1.046 198 T CA 1.798 63.718 62.100 -0.301 0.000 1.139 198 T CB -0.794 67.942 68.868 -0.219 0.000 0.871 198 T HN 0.497 nan 8.240 nan 0.000 0.454 199 G N 0.552 109.135 108.800 -0.361 0.000 2.418 199 G HA2 -0.133 3.796 3.960 -0.051 0.000 0.217 199 G HA3 -0.133 3.796 3.960 -0.051 0.000 0.217 199 G C 1.261 176.156 174.900 -0.008 0.000 1.158 199 G CA 0.724 45.655 45.100 -0.281 0.000 0.771 199 G HN 0.503 nan 8.290 nan 0.000 0.545 200 F N 1.259 121.180 119.950 -0.049 0.000 2.095 200 F HA -0.006 4.490 4.527 -0.051 0.000 0.298 200 F C 2.390 178.136 175.800 -0.091 0.000 1.104 200 F CA 1.347 59.330 58.000 -0.027 0.000 1.232 200 F CB -0.217 38.755 39.000 -0.047 0.000 0.987 200 F HN 0.053 nan 8.300 nan 0.000 0.475 201 L N -0.193 121.092 121.223 0.103 0.000 2.141 201 L HA -0.116 4.194 4.340 -0.051 0.000 0.209 201 L C 2.760 179.578 176.870 -0.087 0.000 1.094 201 L CA 0.859 55.706 54.840 0.011 0.000 0.763 201 L CB -1.137 40.933 42.059 0.018 0.000 0.908 201 L HN 0.272 nan 8.230 nan 0.000 0.437 202 A N 0.609 123.371 122.820 -0.098 0.000 1.877 202 A HA -0.176 4.114 4.320 -0.051 0.000 0.216 202 A C 2.214 179.741 177.584 -0.096 0.000 1.186 202 A CA 1.500 53.487 52.037 -0.083 0.000 0.620 202 A CB -0.622 18.324 19.000 -0.090 0.000 0.822 202 A HN 0.318 nan 8.150 nan 0.000 0.443 203 I N 0.331 120.805 120.570 -0.160 0.000 2.226 203 I HA -0.214 3.926 4.170 -0.051 0.000 0.245 203 I C 2.422 178.425 176.117 -0.191 0.000 1.100 203 I CA 1.816 63.017 61.300 -0.164 0.000 1.374 203 I CB -0.332 37.522 38.000 -0.245 0.000 1.057 203 I HN 0.527 nan 8.210 nan 0.000 0.413 204 T N -2.979 111.392 114.554 -0.304 0.000 3.129 204 T HA 0.128 4.448 4.350 -0.051 0.000 0.251 204 T C 0.790 175.431 174.700 -0.098 0.000 1.117 204 T CA 0.348 62.294 62.100 -0.257 0.000 1.034 204 T CB -0.048 68.556 68.868 -0.440 0.000 0.968 204 T HN 0.254 nan 8.240 nan 0.000 0.526 205 S N 1.397 117.063 115.700 -0.056 0.000 3.749 205 S HA -0.134 4.306 4.470 -0.051 0.000 0.348 205 S C 0.518 175.181 174.600 0.105 0.000 1.045 205 S CA 0.474 58.689 58.200 0.025 0.000 1.051 205 S CB -1.623 61.597 63.200 0.033 0.000 0.898 205 S HN 0.672 nan 8.310 nan 0.000 0.472 206 Q N -0.741 119.078 119.800 0.032 0.000 2.135 206 Q HA 0.364 4.673 4.340 -0.051 0.000 0.231 206 Q C 1.432 177.321 176.000 -0.185 0.000 0.817 206 Q CA -0.181 55.575 55.803 -0.080 0.000 1.073 206 Q CB 0.100 28.802 28.738 -0.059 0.000 1.176 206 Q HN 0.613 nan 8.270 nan 0.000 0.478 207 L N 1.076 122.286 121.223 -0.023 0.000 2.353 207 L HA -0.170 4.140 4.340 -0.051 0.000 0.220 207 L C 2.367 179.232 176.870 -0.008 0.000 1.133 207 L CA 1.033 55.863 54.840 -0.018 0.000 0.798 207 L CB -0.517 41.550 42.059 0.014 0.000 0.922 207 L HN 0.400 nan 8.230 nan 0.000 0.445 208 H N -0.522 118.559 119.070 0.019 0.000 2.518 208 H HA -0.128 4.398 4.556 -0.051 0.000 0.289 208 H C 1.336 176.683 175.328 0.031 0.000 1.051 208 H CA 0.785 56.845 56.048 0.021 0.000 1.280 208 H CB -0.259 29.513 29.762 0.017 0.000 1.380 208 H HN 0.535 nan 8.280 nan 0.000 0.566 209 Q N 1.125 120.711 119.800 -0.358 0.000 2.432 209 Q HA 0.144 4.453 4.340 -0.051 0.000 0.205 209 Q C 0.446 176.420 176.000 -0.042 0.000 0.945 209 Q CA 0.056 55.750 55.803 -0.181 0.000 0.924 209 Q CB 0.790 29.397 28.738 -0.218 0.000 1.016 209 Q HN 0.228 nan 8.270 nan 0.000 0.503 210 V N 2.812 122.721 119.914 -0.010 0.000 2.583 210 V HA 0.033 4.123 4.120 -0.051 0.000 0.287 210 V C 0.484 176.589 176.094 0.019 0.000 1.051 210 V CA -0.574 61.750 62.300 0.040 0.000 1.010 210 V CB 1.115 32.977 31.823 0.064 0.000 0.988 210 V HN 0.176 nan 8.190 nan 0.000 0.478 211 N N 3.015 121.718 118.700 0.005 0.000 2.663 211 N HA 0.094 4.803 4.740 -0.051 0.000 0.250 211 N C 1.062 176.598 175.510 0.044 0.000 1.129 211 N CA 0.275 53.337 53.050 0.019 0.000 0.995 211 N CB 0.934 39.423 38.487 0.002 0.000 1.324 211 N HN 0.656 nan 8.380 nan 0.000 0.512 212 S N 1.979 117.705 115.700 0.043 0.000 2.383 212 S HA -0.091 4.348 4.470 -0.051 0.000 0.227 212 S C 0.987 175.639 174.600 0.086 0.000 1.026 212 S CA 0.744 58.959 58.200 0.025 0.000 0.981 212 S CB 0.127 63.311 63.200 -0.027 0.000 0.818 212 S HN 0.577 nan 8.310 nan 0.000 0.472 213 D N 1.093 121.590 120.400 0.162 0.000 2.117 213 D HA -0.027 4.583 4.640 -0.051 0.000 0.198 213 D C 1.865 178.392 176.300 0.377 0.000 0.982 213 D CA 0.563 54.776 54.000 0.356 0.000 0.828 213 D CB -0.316 40.648 40.800 0.274 0.000 0.967 213 D HN 0.224 nan 8.370 nan 0.000 0.464 214 L N 0.456 121.820 121.223 0.235 0.000 2.023 214 L HA -0.032 4.278 4.340 -0.051 0.000 0.205 214 L C 2.067 179.107 176.870 0.283 0.000 1.073 214 L CA 1.152 56.141 54.840 0.249 0.000 0.745 214 L CB -0.710 41.422 42.059 0.122 0.000 0.900 214 L HN -0.020 nan 8.230 nan 0.000 0.435 215 L N -0.055 121.265 121.223 0.162 0.000 2.046 215 L HA 0.004 4.314 4.340 -0.051 0.000 0.208 215 L C 2.313 179.333 176.870 0.251 0.000 1.077 215 L CA 2.088 57.005 54.840 0.127 0.000 0.747 215 L CB -1.501 40.581 42.059 0.037 0.000 0.896 215 L HN 0.312 nan 8.230 nan 0.000 0.432 216 G N -1.230 107.743 108.800 0.288 0.000 2.440 216 G HA2 -0.375 3.554 3.960 -0.051 0.000 0.218 216 G HA3 -0.375 3.554 3.960 -0.051 0.000 0.218 216 G C 1.340 176.616 174.900 0.627 0.000 1.154 216 G CA 0.838 46.169 45.100 0.384 0.000 0.767 216 G HN 0.621 nan 8.290 nan 0.000 0.552 217 W N 0.303 121.846 121.300 0.404 0.000 2.379 217 W HA -0.009 4.624 4.660 -0.045 0.000 0.307 217 W C 2.300 178.904 176.519 0.143 0.000 1.200 217 W CA 1.037 58.486 57.345 0.173 0.000 1.297 217 W CB -0.811 28.684 29.460 0.059 0.000 1.140 217 W HN 0.230 nan 8.180 nan 0.000 0.507 218 W N 0.820 122.002 121.300 -0.197 0.000 2.321 218 W HA -0.252 4.376 4.660 -0.053 0.000 0.306 218 W C 2.242 178.589 176.519 -0.286 0.000 1.217 218 W CA 2.927 60.023 57.345 -0.416 0.000 1.257 218 W CB -0.601 28.694 29.460 -0.275 0.000 1.145 218 W HN -0.141 nan 8.180 nan 0.000 0.509 219 L N 0.109 121.466 121.223 0.224 0.000 2.027 219 L HA -0.250 4.059 4.340 -0.051 0.000 0.206 219 L C 2.792 179.626 176.870 -0.060 0.000 1.074 219 L CA 1.568 56.479 54.840 0.118 0.000 0.745 219 L CB -1.443 40.730 42.059 0.191 0.000 0.898 219 L HN 0.281 nan 8.230 nan 0.000 0.433 220 C N -1.197 118.114 119.300 0.019 0.000 2.432 220 C HA -0.033 4.397 4.460 -0.051 0.000 0.282 220 C C 2.213 177.111 174.990 -0.153 0.000 1.388 220 C CA -0.077 58.940 59.018 -0.001 0.000 1.777 220 C CB -0.779 27.054 27.740 0.155 0.000 1.882 220 C HN 0.439 nan 8.230 nan 0.000 0.520 221 E N 0.968 120.971 120.200 -0.329 0.000 2.478 221 E HA -0.027 4.293 4.350 -0.051 0.000 0.198 221 E C 1.999 178.328 176.600 -0.451 0.000 1.046 221 E CA 0.296 56.435 56.400 -0.434 0.000 0.870 221 E CB -0.380 28.900 29.700 -0.701 0.000 0.818 221 E HN 0.679 nan 8.360 nan 0.000 0.527 222 R N 0.525 120.756 120.500 -0.449 0.000 2.280 222 R HA -0.006 4.304 4.340 -0.051 0.000 0.207 222 R C 1.084 177.217 176.300 -0.279 0.000 1.043 222 R CA 0.176 56.028 56.100 -0.413 0.000 1.006 222 R CB -0.405 29.665 30.300 -0.382 0.000 0.885 222 R HN 0.288 nan 8.270 nan 0.000 0.467 223 Q N 1.073 120.741 119.800 -0.220 0.000 2.288 223 Q HA 0.242 4.552 4.340 -0.051 0.000 0.258 223 Q C -0.712 175.188 176.000 -0.167 0.000 0.957 223 Q CA -0.099 55.597 55.803 -0.179 0.000 0.919 223 Q CB 0.630 29.295 28.738 -0.121 0.000 1.185 223 Q HN 0.077 nan 8.270 nan 0.000 0.408 224 L N 5.513 126.631 121.223 -0.176 0.000 2.387 224 L HA 0.344 4.654 4.340 -0.051 0.000 0.266 224 L C -1.625 175.189 176.870 -0.093 0.000 1.059 224 L CA -2.174 52.585 54.840 -0.135 0.000 0.801 224 L CB 0.866 42.841 42.059 -0.140 0.000 1.223 224 L HN 0.608 nan 8.230 nan 0.000 0.456 225 P HA -0.171 nan 4.420 nan 0.000 0.219 225 P C 1.423 178.722 177.300 -0.002 0.000 1.146 225 P CA 1.220 64.303 63.100 -0.027 0.000 0.808 225 P CB 0.107 31.796 31.700 -0.017 0.000 0.779 226 S N -1.864 113.841 115.700 0.007 0.000 2.442 226 S HA 0.006 4.445 4.470 -0.051 0.000 0.236 226 S C 1.875 176.535 174.600 0.099 0.000 1.007 226 S CA 1.249 59.498 58.200 0.083 0.000 0.965 226 S CB -1.343 61.951 63.200 0.157 0.000 0.773 226 S HN 0.316 nan 8.310 nan 0.000 0.504 227 G N 0.281 109.067 108.800 -0.024 0.000 2.254 227 G HA2 -0.090 3.840 3.960 -0.051 0.000 0.225 227 G HA3 -0.090 3.840 3.960 -0.051 0.000 0.225 227 G C 0.428 175.186 174.900 -0.236 0.000 1.003 227 G CA -0.083 44.994 45.100 -0.038 0.000 0.622 227 G HN 1.126 nan 8.290 nan 0.000 0.507 228 G N 0.004 108.391 108.800 -0.688 0.000 2.539 228 G HA2 0.600 4.530 3.960 -0.051 0.000 0.258 228 G HA3 0.600 4.530 3.960 -0.051 0.000 0.258 228 G C 0.079 174.601 174.900 -0.631 0.000 1.202 228 G CA -0.385 43.879 45.100 -1.394 0.000 0.851 228 G HN 0.788 nan 8.290 nan 0.000 0.556 229 L N 1.196 122.150 121.223 -0.448 0.000 2.317 229 L HA 0.382 4.692 4.340 -0.051 0.000 0.281 229 L C -0.042 176.753 176.870 -0.124 0.000 1.024 229 L CA -1.283 53.418 54.840 -0.232 0.000 0.810 229 L CB 1.667 43.644 42.059 -0.137 0.000 1.240 229 L HN 0.691 nan 8.230 nan 0.000 0.427 230 N N 1.009 119.609 118.700 -0.166 0.000 2.478 230 N HA 0.328 5.037 4.740 -0.051 0.000 0.275 230 N C 0.595 175.813 175.510 -0.487 0.000 1.221 230 N CA -0.508 52.424 53.050 -0.196 0.000 0.979 230 N CB 1.170 39.526 38.487 -0.220 0.000 1.202 230 N HN 0.585 nan 8.380 nan 0.000 0.564 231 G N -1.858 106.231 108.800 -1.185 0.000 2.921 231 G HA2 0.181 4.111 3.960 -0.051 0.000 0.213 231 G HA3 0.181 4.111 3.960 -0.051 0.000 0.213 231 G C 0.077 174.619 174.900 -0.596 0.000 1.143 231 G CA -0.170 44.256 45.100 -1.123 0.000 0.764 231 G HN 0.862 nan 8.290 nan 0.000 0.542 232 R N -1.857 118.323 120.500 -0.533 0.000 2.780 232 R HA 0.334 4.644 4.340 -0.051 0.000 0.280 232 R C -3.526 172.578 176.300 -0.327 0.000 1.016 232 R CA -1.674 54.239 56.100 -0.312 0.000 0.854 232 R CB -0.117 30.151 30.300 -0.054 0.000 1.293 232 R HN -0.239 nan 8.270 nan 0.000 0.483 233 P HA -0.005 nan 4.420 nan 0.000 0.264 233 P C -0.650 176.567 177.300 -0.138 0.000 1.183 233 P CA 0.690 63.650 63.100 -0.234 0.000 0.763 233 P CB 0.281 31.884 31.700 -0.161 0.000 0.807 234 E N -0.730 119.392 120.200 -0.130 0.000 3.286 234 E HA -0.187 4.132 4.350 -0.051 0.000 0.292 234 E C -0.160 176.409 176.600 -0.051 0.000 0.928 234 E CA 1.178 57.533 56.400 -0.074 0.000 0.982 234 E CB -1.678 27.998 29.700 -0.039 0.000 1.500 234 E HN 0.467 nan 8.360 nan 0.000 0.441 235 K N 0.261 120.614 120.400 -0.079 0.000 2.139 235 K HA 0.464 4.754 4.320 -0.051 0.000 0.243 235 K C 0.739 177.340 176.600 0.001 0.000 0.983 235 K CA -1.075 55.200 56.287 -0.020 0.000 0.890 235 K CB 1.123 33.594 32.500 -0.049 0.000 1.090 235 K HN -0.085 nan 8.250 nan 0.000 0.445 236 L N 3.273 124.544 121.223 0.080 0.000 2.436 236 L HA 0.267 4.577 4.340 -0.051 0.000 0.265 236 L C -1.801 175.153 176.870 0.141 0.000 1.168 236 L CA -1.637 53.254 54.840 0.086 0.000 0.815 236 L CB 0.000 42.119 42.059 0.100 0.000 1.109 236 L HN 0.356 nan 8.230 nan 0.000 0.462 237 P HA 0.268 nan 4.420 nan 0.000 0.274 237 P C -1.314 176.087 177.300 0.169 0.000 1.231 237 P CA -0.202 62.918 63.100 0.035 0.000 0.790 237 P CB 1.299 32.833 31.700 -0.277 0.000 0.951 238 D N -0.895 119.610 120.400 0.175 0.000 2.639 238 D HA 0.062 4.672 4.640 -0.051 0.000 0.271 238 D C 0.422 176.827 176.300 0.175 0.000 1.254 238 D CA -0.832 53.279 54.000 0.185 0.000 0.810 238 D CB 0.109 40.887 40.800 -0.037 0.000 1.351 238 D HN -0.029 nan 8.370 nan 0.000 0.427 239 V N -0.093 119.930 119.914 0.182 0.000 2.490 239 V HA -0.188 3.902 4.120 -0.051 0.000 0.250 239 V C 2.348 178.472 176.094 0.050 0.000 1.061 239 V CA 1.824 64.221 62.300 0.162 0.000 1.064 239 V CB -0.350 31.539 31.823 0.110 0.000 0.670 239 V HN 0.858 nan 8.190 nan 0.000 0.461 240 C N -0.393 118.894 119.300 -0.021 0.000 2.462 240 C HA -0.176 4.253 4.460 -0.051 0.000 0.278 240 C C 2.653 177.352 174.990 -0.484 0.000 1.253 240 C CA 0.930 59.775 59.018 -0.288 0.000 1.713 240 C CB -0.938 26.575 27.740 -0.377 0.000 2.049 240 C HN 0.615 nan 8.230 nan 0.000 0.477 241 Y N 1.841 121.995 120.300 -0.243 0.000 2.207 241 Y HA -0.116 4.405 4.550 -0.047 0.000 0.287 241 Y C 2.961 178.823 175.900 -0.063 0.000 1.156 241 Y CA 1.703 59.767 58.100 -0.059 0.000 1.182 241 Y CB -1.284 37.187 38.460 0.018 0.000 0.979 241 Y HN 0.342 nan 8.280 nan 0.000 0.521 242 S N -0.473 115.279 115.700 0.088 0.000 2.370 242 S HA -0.231 4.208 4.470 -0.051 0.000 0.226 242 S C 1.849 176.447 174.600 -0.003 0.000 1.033 242 S CA 1.268 59.485 58.200 0.029 0.000 1.011 242 S CB -0.740 62.489 63.200 0.048 0.000 0.852 242 S HN 0.736 nan 8.310 nan 0.000 0.457 243 W N 0.906 122.043 121.300 -0.272 0.000 2.355 243 W HA -0.166 4.466 4.660 -0.048 0.000 0.309 243 W C 1.526 177.844 176.519 -0.335 0.000 1.206 243 W CA 0.985 58.073 57.345 -0.429 0.000 1.284 243 W CB -0.398 28.526 29.460 -0.892 0.000 1.145 243 W HN 0.344 nan 8.180 nan 0.000 0.502 244 W N 0.706 121.641 121.300 -0.608 0.000 2.338 244 W HA -0.168 4.460 4.660 -0.053 0.000 0.304 244 W C 2.419 178.718 176.519 -0.367 0.000 1.212 244 W CA 1.385 58.313 57.345 -0.695 0.000 1.264 244 W CB -1.459 27.823 29.460 -0.296 0.000 1.142 244 W HN -0.233 nan 8.180 nan 0.000 0.512 245 V N 0.069 120.001 119.914 0.030 0.000 2.307 245 V HA -0.256 3.833 4.120 -0.051 0.000 0.245 245 V C 2.214 178.258 176.094 -0.084 0.000 1.045 245 V CA 1.524 63.833 62.300 0.015 0.000 1.024 245 V CB -1.190 30.646 31.823 0.023 0.000 0.651 245 V HN 0.016 nan 8.190 nan 0.000 0.449 246 L N 0.577 121.706 121.223 -0.157 0.000 2.046 246 L HA -0.079 4.231 4.340 -0.051 0.000 0.208 246 L C 2.464 179.170 176.870 -0.274 0.000 1.077 246 L CA 2.263 57.002 54.840 -0.169 0.000 0.747 246 L CB -0.760 41.229 42.059 -0.117 0.000 0.896 246 L HN 0.239 nan 8.230 nan 0.000 0.432 247 A N -1.682 120.808 122.820 -0.551 0.000 1.902 247 A HA -0.181 4.109 4.320 -0.051 0.000 0.217 247 A C 2.387 179.823 177.584 -0.246 0.000 1.181 247 A CA 1.933 53.630 52.037 -0.566 0.000 0.623 247 A CB -0.888 17.522 19.000 -0.983 0.000 0.818 247 A HN 0.497 nan 8.150 nan 0.000 0.443 248 S N -0.032 115.580 115.700 -0.148 0.000 2.356 248 S HA -0.120 4.319 4.470 -0.051 0.000 0.223 248 S C 1.837 176.383 174.600 -0.091 0.000 1.032 248 S CA 1.486 59.632 58.200 -0.090 0.000 1.005 248 S CB -0.491 62.698 63.200 -0.018 0.000 0.867 248 S HN 0.503 nan 8.310 nan 0.000 0.449 249 L N 0.996 122.168 121.223 -0.086 0.000 2.042 249 L HA -0.167 4.142 4.340 -0.051 0.000 0.210 249 L C 2.539 179.342 176.870 -0.112 0.000 1.076 249 L CA 1.287 56.070 54.840 -0.095 0.000 0.749 249 L CB -0.403 41.612 42.059 -0.074 0.000 0.893 249 L HN 0.213 nan 8.230 nan 0.000 0.432 250 K N 0.907 121.244 120.400 -0.104 0.000 2.057 250 K HA -0.158 4.132 4.320 -0.051 0.000 0.207 250 K C 1.832 178.387 176.600 -0.074 0.000 1.049 250 K CA 1.590 57.831 56.287 -0.077 0.000 0.931 250 K CB -0.342 32.118 32.500 -0.067 0.000 0.714 250 K HN 0.189 nan 8.250 nan 0.000 0.440 251 I N 1.033 121.547 120.570 -0.093 0.000 2.286 251 I HA -0.225 3.914 4.170 -0.051 0.000 0.248 251 I C 1.860 177.933 176.117 -0.074 0.000 1.115 251 I CA 1.359 62.608 61.300 -0.085 0.000 1.392 251 I CB -0.300 37.628 38.000 -0.120 0.000 1.065 251 I HN 0.255 nan 8.210 nan 0.000 0.418 252 I N -1.768 118.749 120.570 -0.089 0.000 3.810 252 I HA 0.402 4.542 4.170 -0.051 0.000 0.322 252 I C 1.210 177.250 176.117 -0.129 0.000 1.288 252 I CA 0.364 61.609 61.300 -0.091 0.000 1.143 252 I CB -0.298 37.652 38.000 -0.083 0.000 1.012 252 I HN 0.240 nan 8.210 nan 0.000 0.423 253 G N 2.602 111.332 108.800 -0.117 0.000 2.176 253 G HA2 -0.245 3.684 3.960 -0.051 0.000 0.252 253 G HA3 -0.245 3.684 3.960 -0.051 0.000 0.252 253 G C 0.420 175.214 174.900 -0.177 0.000 1.024 253 G CA -0.026 45.009 45.100 -0.109 0.000 0.755 253 G HN 0.477 nan 8.290 nan 0.000 0.507 254 R N -0.762 119.556 120.500 -0.304 0.000 2.659 254 R HA 0.282 4.591 4.340 -0.051 0.000 0.418 254 R C 1.735 177.782 176.300 -0.422 0.000 1.076 254 R CA -0.307 55.375 56.100 -0.698 0.000 1.093 254 R CB -0.257 29.362 30.300 -1.136 0.000 1.400 254 R HN 0.378 nan 8.270 nan 0.000 0.583 255 L N 2.403 123.562 121.223 -0.108 0.000 2.127 255 L HA -0.159 4.151 4.340 -0.051 0.000 0.211 255 L C 2.131 179.036 176.870 0.059 0.000 1.089 255 L CA 2.011 56.842 54.840 -0.015 0.000 0.757 255 L CB -0.594 41.477 42.059 0.022 0.000 0.899 255 L HN 0.346 nan 8.230 nan 0.000 0.434 256 H N -3.910 115.164 119.070 0.007 0.000 2.561 256 H HA -0.160 4.367 4.556 -0.047 0.000 0.278 256 H C 1.319 176.827 175.328 0.301 0.000 1.014 256 H CA 0.736 56.856 56.048 0.120 0.000 1.211 256 H CB -0.934 28.896 29.762 0.113 0.000 1.365 256 H HN 0.400 nan 8.280 nan 0.000 0.594 257 W N 1.857 122.958 121.300 -0.331 0.000 2.800 257 W HA 0.154 4.805 4.660 -0.015 0.000 0.249 257 W C 0.547 177.014 176.519 -0.087 0.000 1.294 257 W CA -0.456 56.757 57.345 -0.221 0.000 1.402 257 W CB -0.306 29.024 29.460 -0.216 0.000 1.126 257 W HN 0.210 nan 8.180 nan 0.000 0.652 258 I N -2.555 118.102 120.570 0.146 0.000 2.793 258 I HA 0.297 4.437 4.170 -0.051 0.000 0.313 258 I C 0.127 176.287 176.117 0.071 0.000 0.998 258 I CA -1.347 59.998 61.300 0.075 0.000 1.140 258 I CB 0.580 38.601 38.000 0.034 0.000 1.327 258 I HN -0.344 nan 8.210 nan 0.000 0.491 259 D N 2.126 122.551 120.400 0.043 0.000 2.359 259 D HA 0.150 4.760 4.640 -0.051 0.000 0.250 259 D C 0.848 177.178 176.300 0.050 0.000 1.264 259 D CA 0.020 54.047 54.000 0.046 0.000 0.911 259 D CB 0.725 41.542 40.800 0.028 0.000 1.056 259 D HN 0.522 nan 8.370 nan 0.000 0.499 260 R N 2.126 122.665 120.500 0.065 0.000 2.092 260 R HA -0.075 4.235 4.340 -0.051 0.000 0.231 260 R C 1.822 178.161 176.300 0.066 0.000 1.119 260 R CA 0.866 57.006 56.100 0.067 0.000 0.970 260 R CB 0.124 30.468 30.300 0.074 0.000 0.864 260 R HN 0.388 nan 8.270 nan 0.000 0.440 261 E N 0.873 121.110 120.200 0.062 0.000 2.072 261 E HA -0.149 4.171 4.350 -0.051 0.000 0.191 261 E C 1.694 178.335 176.600 0.067 0.000 0.985 261 E CA 1.214 57.651 56.400 0.061 0.000 0.801 261 E CB -0.012 29.719 29.700 0.052 0.000 0.750 261 E HN 0.335 nan 8.360 nan 0.000 0.452 262 K N 0.301 120.737 120.400 0.061 0.000 2.097 262 K HA -0.103 4.186 4.320 -0.051 0.000 0.205 262 K C 2.163 178.823 176.600 0.100 0.000 1.050 262 K CA 0.538 56.867 56.287 0.069 0.000 0.938 262 K CB -0.164 32.362 32.500 0.044 0.000 0.718 262 K HN -0.004 nan 8.250 nan 0.000 0.442 263 L N 1.734 123.006 121.223 0.082 0.000 2.027 263 L HA -0.142 4.168 4.340 -0.051 0.000 0.206 263 L C 2.394 179.364 176.870 0.167 0.000 1.074 263 L CA 1.594 56.498 54.840 0.106 0.000 0.745 263 L CB -0.482 41.613 42.059 0.059 0.000 0.898 263 L HN 0.041 nan 8.230 nan 0.000 0.433 264 R N -1.027 119.548 120.500 0.125 0.000 2.103 264 R HA -0.171 4.139 4.340 -0.051 0.000 0.242 264 R C 2.174 178.553 176.300 0.132 0.000 1.142 264 R CA 1.907 58.081 56.100 0.123 0.000 0.960 264 R CB -0.309 30.047 30.300 0.093 0.000 0.858 264 R HN 0.437 nan 8.270 nan 0.000 0.439 265 S N 0.171 115.945 115.700 0.123 0.000 2.382 265 S HA -0.142 4.297 4.470 -0.051 0.000 0.228 265 S C 1.405 176.076 174.600 0.119 0.000 1.027 265 S CA 1.293 59.554 58.200 0.101 0.000 0.991 265 S CB -0.400 62.852 63.200 0.086 0.000 0.823 265 S HN 0.418 nan 8.310 nan 0.000 0.469 266 F N 2.248 122.218 119.950 0.034 0.000 2.075 266 F HA -0.089 4.410 4.527 -0.046 0.000 0.297 266 F C 1.878 177.710 175.800 0.053 0.000 1.113 266 F CA 1.313 59.331 58.000 0.031 0.000 1.218 266 F CB -0.352 38.663 39.000 0.024 0.000 0.984 266 F HN 0.096 nan 8.300 nan 0.000 0.472 267 I N 0.186 120.898 120.570 0.237 0.000 2.163 267 I HA -0.341 3.799 4.170 -0.051 0.000 0.243 267 I C 2.359 178.574 176.117 0.163 0.000 1.085 267 I CA 1.369 62.780 61.300 0.185 0.000 1.347 267 I CB -0.613 37.513 38.000 0.210 0.000 1.044 267 I HN 0.206 nan 8.210 nan 0.000 0.408 268 L N 0.517 121.813 121.223 0.122 0.000 2.131 268 L HA -0.190 4.120 4.340 -0.051 0.000 0.210 268 L C 2.729 179.550 176.870 -0.083 0.000 1.092 268 L CA 1.171 56.045 54.840 0.058 0.000 0.759 268 L CB -0.695 41.394 42.059 0.050 0.000 0.903 268 L HN 0.249 nan 8.230 nan 0.000 0.435 269 A N -1.295 121.448 122.820 -0.128 0.000 2.121 269 A HA -0.172 4.117 4.320 -0.051 0.000 0.218 269 A C 2.159 179.589 177.584 -0.256 0.000 1.154 269 A CA 1.307 53.227 52.037 -0.194 0.000 0.679 269 A CB -0.869 18.000 19.000 -0.218 0.000 0.795 269 A HN 0.571 nan 8.150 nan 0.000 0.458 270 C N -0.084 119.058 119.300 -0.263 0.000 2.618 270 C HA 0.133 4.563 4.460 -0.051 0.000 0.264 270 C C 1.089 175.919 174.990 -0.265 0.000 1.334 270 C CA -0.565 58.316 59.018 -0.230 0.000 1.731 270 C CB -1.526 26.132 27.740 -0.137 0.000 1.852 270 C HN 0.595 nan 8.230 nan 0.000 0.566 271 Q N 1.649 121.191 119.800 -0.430 0.000 2.392 271 Q HA 0.115 4.424 4.340 -0.051 0.000 0.262 271 Q C -0.178 175.629 176.000 -0.322 0.000 1.003 271 Q CA 0.428 55.881 55.803 -0.583 0.000 0.888 271 Q CB 0.510 28.912 28.738 -0.561 0.000 1.260 271 Q HN 0.330 nan 8.270 nan 0.000 0.435 272 D N 1.891 122.120 120.400 -0.285 0.000 2.359 272 D HA 0.022 4.632 4.640 -0.051 0.000 0.230 272 D C 0.118 176.298 176.300 -0.200 0.000 1.118 272 D CA 0.009 53.882 54.000 -0.212 0.000 0.844 272 D CB 0.909 41.589 40.800 -0.201 0.000 1.059 272 D HN 0.527 nan 8.370 nan 0.000 0.493 273 E N 2.285 122.385 120.200 -0.168 0.000 2.268 273 E HA -0.164 4.156 4.350 -0.051 0.000 0.195 273 E C 1.537 178.060 176.600 -0.129 0.000 0.995 273 E CA 1.027 57.334 56.400 -0.154 0.000 0.836 273 E CB 0.387 30.014 29.700 -0.121 0.000 0.763 273 E HN 0.730 nan 8.360 nan 0.000 0.491 274 E N 1.051 121.185 120.200 -0.109 0.000 2.102 274 E HA -0.075 4.244 4.350 -0.051 0.000 0.190 274 E C 1.969 178.527 176.600 -0.070 0.000 0.971 274 E CA 1.331 57.684 56.400 -0.079 0.000 0.821 274 E CB -0.648 29.016 29.700 -0.061 0.000 0.777 274 E HN 0.340 nan 8.360 nan 0.000 0.460 275 T N -4.148 110.355 114.554 -0.084 0.000 3.014 275 T HA 0.455 4.774 4.350 -0.051 0.000 0.250 275 T C 1.486 176.149 174.700 -0.061 0.000 1.060 275 T CA 1.077 63.151 62.100 -0.043 0.000 1.040 275 T CB 0.232 69.078 68.868 -0.036 0.000 0.971 275 T HN 1.566 nan 8.240 nan 0.000 0.497 276 G N 0.493 109.198 108.800 -0.160 0.000 2.782 276 G HA2 0.361 4.290 3.960 -0.051 0.000 0.228 276 G HA3 0.361 4.290 3.960 -0.051 0.000 0.228 276 G C 0.225 174.933 174.900 -0.320 0.000 1.372 276 G CA -0.337 44.655 45.100 -0.179 0.000 0.862 276 G HN 2.011 nan 8.290 nan 0.000 0.547 277 G N -2.495 106.273 108.800 -0.053 0.000 2.758 277 G HA2 0.365 4.294 3.960 -0.051 0.000 0.686 277 G HA3 0.365 4.294 3.960 -0.051 0.000 0.686 277 G C -0.479 174.274 174.900 -0.244 0.000 1.389 277 G CA 0.208 45.091 45.100 -0.361 0.000 0.845 277 G HN 1.754 nan 8.290 nan 0.000 0.572 278 F N 0.542 120.324 119.950 -0.279 0.000 2.492 278 F HA 0.809 5.305 4.527 -0.051 0.000 0.327 278 F C 0.949 176.642 175.800 -0.178 0.000 1.079 278 F CA 0.100 57.969 58.000 -0.219 0.000 0.967 278 F CB 2.013 40.877 39.000 -0.227 0.000 1.169 278 F HN 0.928 nan 8.300 nan 0.000 0.472 279 A N 0.962 123.768 122.820 -0.024 0.000 2.261 279 A HA 0.431 4.721 4.320 -0.051 0.000 0.323 279 A C 0.783 178.195 177.584 -0.287 0.000 1.107 279 A CA -0.306 51.645 52.037 -0.145 0.000 0.883 279 A CB 0.342 19.247 19.000 -0.158 0.000 1.251 279 A HN 0.767 nan 8.150 nan 0.000 0.502 280 D N -0.181 119.849 120.400 -0.616 0.000 2.144 280 D HA -0.122 4.488 4.640 -0.051 0.000 0.199 280 D C 0.625 176.789 176.300 -0.226 0.000 0.984 280 D CA 1.479 55.075 54.000 -0.674 0.000 0.834 280 D CB -0.105 40.261 40.800 -0.725 0.000 0.955 280 D HN 0.662 nan 8.370 nan 0.000 0.465 281 R N -1.010 119.378 120.500 -0.186 0.000 2.774 281 R HA 0.586 4.896 4.340 -0.051 0.000 0.272 281 R C -3.223 172.963 176.300 -0.191 0.000 1.000 281 R CA -2.113 53.904 56.100 -0.138 0.000 0.906 281 R CB 0.495 30.783 30.300 -0.021 0.000 1.227 281 R HN -0.268 nan 8.270 nan 0.000 0.468 282 P HA 0.006 nan 4.420 nan 0.000 0.261 282 P C 0.602 177.820 177.300 -0.136 0.000 1.183 282 P CA 1.853 64.822 63.100 -0.218 0.000 0.761 282 P CB 0.576 32.140 31.700 -0.226 0.000 0.785 283 G N 2.058 110.781 108.800 -0.128 0.000 2.241 283 G HA2 -0.208 3.722 3.960 -0.051 0.000 0.244 283 G HA3 -0.208 3.722 3.960 -0.051 0.000 0.244 283 G C 0.237 175.086 174.900 -0.085 0.000 0.998 283 G CA -0.082 44.961 45.100 -0.095 0.000 0.621 283 G HN 0.490 nan 8.290 nan 0.000 0.519 284 D N -0.020 120.323 120.400 -0.095 0.000 2.411 284 D HA 0.571 5.180 4.640 -0.051 0.000 0.251 284 D C 0.819 177.071 176.300 -0.080 0.000 1.201 284 D CA -0.378 53.574 54.000 -0.080 0.000 0.996 284 D CB 0.400 41.144 40.800 -0.092 0.000 1.101 284 D HN 0.218 nan 8.370 nan 0.000 0.504 285 M N 1.213 120.781 119.600 -0.054 0.000 2.219 285 M HA 0.155 4.605 4.480 -0.051 0.000 0.353 285 M C -0.433 175.844 176.300 -0.038 0.000 1.304 285 M CA -0.350 54.930 55.300 -0.033 0.000 1.115 285 M CB 0.755 33.360 32.600 0.010 0.000 1.664 285 M HN 0.185 nan 8.290 nan 0.000 0.459 286 V N 2.303 122.180 119.914 -0.062 0.000 3.185 286 V HA 0.700 4.789 4.120 -0.051 0.000 0.305 286 V C -0.643 175.486 176.094 0.058 0.000 1.090 286 V CA -0.462 61.789 62.300 -0.082 0.000 1.107 286 V CB 1.079 32.719 31.823 -0.305 0.000 1.061 286 V HN 0.982 nan 8.190 nan 0.000 0.480 287 D N 0.298 120.763 120.400 0.110 0.000 2.599 287 D HA 0.498 5.107 4.640 -0.051 0.000 0.252 287 D C -2.708 173.666 176.300 0.123 0.000 1.232 287 D CA -1.672 52.442 54.000 0.189 0.000 0.819 287 D CB 1.385 42.294 40.800 0.182 0.000 1.401 287 D HN 0.233 nan 8.370 nan 0.000 0.429 288 P HA -0.029 nan 4.420 nan 0.000 0.218 288 P C 1.080 178.271 177.300 -0.182 0.000 1.149 288 P CA 0.717 63.767 63.100 -0.082 0.000 0.817 288 P CB -0.002 31.531 31.700 -0.278 0.000 0.785 289 F N 0.061 119.699 119.950 -0.520 0.000 2.069 289 F HA -0.259 4.237 4.527 -0.051 0.000 0.298 289 F C 2.102 177.229 175.800 -1.122 0.000 1.113 289 F CA 1.839 59.086 58.000 -1.255 0.000 1.214 289 F CB -0.596 37.466 39.000 -1.563 0.000 0.978 289 F HN -0.002 nan 8.300 nan 0.000 0.474 290 H N -1.074 117.652 119.070 -0.575 0.000 2.462 290 H HA -0.057 4.469 4.556 -0.051 0.000 0.292 290 H C 2.141 177.192 175.328 -0.463 0.000 1.049 290 H CA 1.583 57.311 56.048 -0.533 0.000 1.334 290 H CB -0.489 29.134 29.762 -0.232 0.000 1.404 290 H HN 0.221 nan 8.280 nan 0.000 0.544 291 T N 1.134 115.550 114.554 -0.231 0.000 2.708 291 T HA -0.159 4.161 4.350 -0.051 0.000 0.266 291 T C 2.022 176.440 174.700 -0.470 0.000 1.037 291 T CA 1.253 63.219 62.100 -0.223 0.000 1.146 291 T CB -0.339 68.549 68.868 0.032 0.000 0.865 291 T HN 0.144 nan 8.240 nan 0.000 0.435 292 L N 0.594 121.528 121.223 -0.483 0.000 1.994 292 L HA -0.010 4.300 4.340 -0.051 0.000 0.208 292 L C 1.967 178.525 176.870 -0.520 0.000 1.071 292 L CA 1.867 56.416 54.840 -0.485 0.000 0.745 292 L CB -1.001 40.752 42.059 -0.511 0.000 0.892 292 L HN 0.121 nan 8.230 nan 0.000 0.431 293 F N 0.319 119.721 119.950 -0.914 0.000 2.293 293 F HA 0.057 4.554 4.527 -0.050 0.000 0.300 293 F C 2.474 177.853 175.800 -0.701 0.000 1.086 293 F CA 0.674 58.107 58.000 -0.945 0.000 1.375 293 F CB -1.738 36.685 39.000 -0.961 0.000 1.045 293 F HN 0.231 nan 8.300 nan 0.000 0.516 294 G N 0.401 108.824 108.800 -0.629 0.000 2.404 294 G HA2 -0.168 3.762 3.960 -0.051 0.000 0.215 294 G HA3 -0.168 3.762 3.960 -0.051 0.000 0.215 294 G C 1.770 176.194 174.900 -0.794 0.000 1.174 294 G CA 0.473 45.044 45.100 -0.881 0.000 0.780 294 G HN 0.156 nan 8.290 nan 0.000 0.537 295 I N 1.903 121.978 120.570 -0.826 0.000 2.226 295 I HA -0.129 4.010 4.170 -0.051 0.000 0.245 295 I C 3.243 179.178 176.117 -0.303 0.000 1.100 295 I CA 1.273 62.304 61.300 -0.447 0.000 1.374 295 I CB -1.186 36.617 38.000 -0.328 0.000 1.057 295 I HN 0.262 nan 8.210 nan 0.000 0.413 296 A N 0.889 123.455 122.820 -0.423 0.000 1.902 296 A HA -0.090 4.200 4.320 -0.051 0.000 0.217 296 A C 2.511 180.008 177.584 -0.146 0.000 1.181 296 A CA 1.819 53.573 52.037 -0.472 0.000 0.623 296 A CB -1.309 16.981 19.000 -1.183 0.000 0.818 296 A HN 0.420 nan 8.150 nan 0.000 0.443 297 G N -0.069 108.699 108.800 -0.054 0.000 2.421 297 G HA2 -0.184 3.746 3.960 -0.051 0.000 0.216 297 G HA3 -0.184 3.746 3.960 -0.051 0.000 0.216 297 G C 1.554 176.517 174.900 0.105 0.000 1.171 297 G CA 1.061 46.282 45.100 0.203 0.000 0.775 297 G HN 0.432 nan 8.290 nan 0.000 0.543 298 L N 0.629 121.860 121.223 0.013 0.000 2.079 298 L HA -0.111 4.198 4.340 -0.051 0.000 0.210 298 L C 3.104 180.006 176.870 0.053 0.000 1.081 298 L CA 1.302 56.165 54.840 0.039 0.000 0.752 298 L CB -0.454 41.623 42.059 0.029 0.000 0.896 298 L HN 0.356 nan 8.230 nan 0.000 0.433 299 S N 0.117 115.840 115.700 0.039 0.000 2.356 299 S HA -0.144 4.295 4.470 -0.051 0.000 0.223 299 S C 1.992 176.649 174.600 0.096 0.000 1.032 299 S CA 1.149 59.384 58.200 0.058 0.000 1.005 299 S CB -0.166 63.059 63.200 0.040 0.000 0.867 299 S HN 0.315 nan 8.310 nan 0.000 0.449 300 L N 0.869 122.180 121.223 0.147 0.000 2.141 300 L HA -0.002 4.308 4.340 -0.051 0.000 0.209 300 L C 2.000 178.930 176.870 0.100 0.000 1.094 300 L CA 0.881 55.809 54.840 0.147 0.000 0.763 300 L CB -0.385 41.790 42.059 0.194 0.000 0.908 300 L HN 0.368 nan 8.230 nan 0.000 0.437 301 L N -0.560 120.720 121.223 0.096 0.000 2.610 301 L HA 0.033 4.343 4.340 -0.051 0.000 0.232 301 L C 1.296 178.208 176.870 0.069 0.000 1.149 301 L CA 0.700 55.587 54.840 0.079 0.000 0.872 301 L CB -0.356 41.752 42.059 0.080 0.000 0.992 301 L HN 0.498 nan 8.230 nan 0.000 0.447 302 G N 0.118 108.958 108.800 0.068 0.000 2.143 302 G HA2 -0.219 3.710 3.960 -0.051 0.000 0.175 302 G HA3 -0.219 3.710 3.960 -0.051 0.000 0.175 302 G C -0.004 174.929 174.900 0.054 0.000 1.004 302 G CA -0.324 44.811 45.100 0.058 0.000 0.671 302 G HN 0.265 nan 8.290 nan 0.000 0.512 303 E N 1.177 121.411 120.200 0.057 0.000 2.220 303 E HA 0.400 4.719 4.350 -0.051 0.000 0.272 303 E C 1.351 177.981 176.600 0.050 0.000 1.099 303 E CA 0.038 56.471 56.400 0.055 0.000 0.907 303 E CB 0.235 29.971 29.700 0.060 0.000 1.022 303 E HN 0.500 nan 8.360 nan 0.000 0.428 304 E N 2.982 123.209 120.200 0.046 0.000 2.204 304 E HA -0.230 4.090 4.350 -0.051 0.000 0.195 304 E C 1.099 177.724 176.600 0.042 0.000 0.990 304 E CA 1.013 57.438 56.400 0.042 0.000 0.821 304 E CB 0.183 29.905 29.700 0.037 0.000 0.750 304 E HN 0.658 nan 8.360 nan 0.000 0.477 305 Q N -0.153 119.675 119.800 0.046 0.000 2.436 305 Q HA 0.038 4.348 4.340 -0.051 0.000 0.209 305 Q C 0.218 176.248 176.000 0.049 0.000 0.965 305 Q CA 0.420 56.252 55.803 0.048 0.000 0.910 305 Q CB 0.275 29.046 28.738 0.055 0.000 0.980 305 Q HN 0.267 nan 8.270 nan 0.000 0.491 306 I N 0.743 121.341 120.570 0.046 0.000 2.493 306 I HA 0.201 4.340 4.170 -0.051 0.000 0.298 306 I C -0.162 175.977 176.117 0.036 0.000 0.998 306 I CA -0.928 60.394 61.300 0.038 0.000 1.137 306 I CB 1.727 39.743 38.000 0.027 0.000 1.310 306 I HN -0.171 nan 8.210 nan 0.000 0.445 307 K N 5.202 125.622 120.400 0.033 0.000 2.414 307 K HA 0.183 4.472 4.320 -0.051 0.000 0.272 307 K C -2.353 174.273 176.600 0.044 0.000 0.993 307 K CA -1.271 55.039 56.287 0.038 0.000 0.964 307 K CB 0.000 32.522 32.500 0.036 0.000 0.925 307 K HN 0.223 nan 8.250 nan 0.000 0.487 308 P HA -0.058 nan 4.420 nan 0.000 0.265 308 P C -0.867 176.484 177.300 0.084 0.000 1.193 308 P CA -0.072 63.069 63.100 0.069 0.000 0.765 308 P CB 0.642 32.382 31.700 0.066 0.000 0.823 309 V N 3.051 123.033 119.914 0.115 0.000 2.628 309 V HA 0.389 4.478 4.120 -0.051 0.000 0.306 309 V C -0.068 176.163 176.094 0.228 0.000 1.045 309 V CA -0.628 61.764 62.300 0.153 0.000 0.905 309 V CB 1.907 33.803 31.823 0.121 0.000 0.997 309 V HN 0.548 nan 8.190 nan 0.000 0.436 310 S N 7.662 123.520 115.700 0.263 0.000 2.510 310 S HA 0.351 4.790 4.470 -0.051 0.000 0.279 310 S C -1.270 173.569 174.600 0.398 0.000 1.284 310 S CA -0.768 57.617 58.200 0.307 0.000 1.059 310 S CB 1.171 64.595 63.200 0.374 0.000 0.901 310 S HN 0.784 nan 8.310 nan 0.000 0.491 311 P HA -0.006 nan 4.420 nan 0.000 0.229 311 P C 1.246 178.598 177.300 0.087 0.000 1.160 311 P CA 0.445 63.653 63.100 0.180 0.000 0.777 311 P CB 0.090 31.777 31.700 -0.021 0.000 0.814 312 V N -1.312 118.641 119.914 0.066 0.000 2.331 312 V HA -0.047 4.042 4.120 -0.051 0.000 0.242 312 V C 2.092 178.127 176.094 -0.098 0.000 1.034 312 V CA 1.596 63.800 62.300 -0.160 0.000 1.027 312 V CB -1.130 30.558 31.823 -0.224 0.000 0.667 312 V HN -0.069 nan 8.190 nan 0.000 0.457 313 F N -1.183 118.941 119.950 0.289 0.000 2.746 313 F HA 0.297 4.794 4.527 -0.050 0.000 0.297 313 F C 1.402 177.472 175.800 0.451 0.000 1.113 313 F CA 0.170 58.382 58.000 0.353 0.000 1.367 313 F CB -0.150 38.983 39.000 0.223 0.000 1.111 313 F HN 0.160 nan 8.300 nan 0.000 0.590 314 C N 2.446 122.129 119.300 0.638 0.000 3.727 314 C HA -0.227 4.203 4.460 -0.051 0.000 0.293 314 C C -0.094 175.159 174.990 0.438 0.000 1.339 314 C CA 0.090 59.435 59.018 0.545 0.000 2.150 314 C CB -2.365 25.740 27.740 0.608 0.000 1.383 314 C HN 0.433 nan 8.230 nan 0.000 0.614 315 M N 1.562 121.377 119.600 0.359 0.000 2.575 315 M HA 0.477 4.927 4.480 -0.051 0.000 0.284 315 M C -2.489 173.911 176.300 0.166 0.000 1.253 315 M CA -1.724 53.727 55.300 0.252 0.000 0.861 315 M CB 2.011 34.764 32.600 0.255 0.000 1.733 315 M HN -0.100 nan 8.290 nan 0.000 0.462 316 P HA -0.016 nan 4.420 nan 0.000 0.264 316 P C 0.019 177.367 177.300 0.080 0.000 1.193 316 P CA 0.246 63.391 63.100 0.075 0.000 0.763 316 P CB 0.449 32.177 31.700 0.046 0.000 0.810 317 E N 3.284 123.536 120.200 0.086 0.000 2.171 317 E HA -0.244 4.076 4.350 -0.051 0.000 0.197 317 E C 1.581 178.209 176.600 0.047 0.000 0.997 317 E CA 1.559 58.006 56.400 0.077 0.000 0.810 317 E CB -0.090 29.658 29.700 0.080 0.000 0.738 317 E HN 0.699 nan 8.360 nan 0.000 0.467 318 E N 0.583 120.808 120.200 0.042 0.000 2.150 318 E HA -0.115 4.204 4.350 -0.051 0.000 0.193 318 E C 2.146 178.759 176.600 0.021 0.000 0.985 318 E CA 1.167 57.585 56.400 0.031 0.000 0.814 318 E CB -0.315 29.404 29.700 0.033 0.000 0.752 318 E HN 0.002 nan 8.360 nan 0.000 0.466 319 V N 1.697 121.623 119.914 0.019 0.000 2.295 319 V HA -0.243 3.847 4.120 -0.051 0.000 0.246 319 V C 2.468 178.547 176.094 -0.026 0.000 1.049 319 V CA 1.625 63.927 62.300 0.003 0.000 1.024 319 V CB -0.462 31.365 31.823 0.006 0.000 0.648 319 V HN 0.299 nan 8.190 nan 0.000 0.447 320 L N -0.219 120.981 121.223 -0.037 0.000 2.156 320 L HA -0.176 4.133 4.340 -0.051 0.000 0.208 320 L C 3.077 179.918 176.870 -0.049 0.000 1.095 320 L CA 1.614 56.401 54.840 -0.090 0.000 0.770 320 L CB -1.030 40.973 42.059 -0.093 0.000 0.914 320 L HN 0.509 nan 8.230 nan 0.000 0.439 321 Q N 0.533 120.325 119.800 -0.012 0.000 2.084 321 Q HA -0.260 4.050 4.340 -0.051 0.000 0.202 321 Q C 2.311 178.307 176.000 -0.007 0.000 0.978 321 Q CA 1.871 57.673 55.803 -0.002 0.000 0.844 321 Q CB -0.891 27.855 28.738 0.012 0.000 0.898 321 Q HN 0.417 nan 8.270 nan 0.000 0.426 322 R N 0.392 120.888 120.500 -0.007 0.000 2.091 322 R HA -0.103 4.207 4.340 -0.051 0.000 0.238 322 R C 2.106 178.399 176.300 -0.012 0.000 1.136 322 R CA 2.071 58.169 56.100 -0.003 0.000 0.959 322 R CB -0.455 29.849 30.300 0.005 0.000 0.856 322 R HN 0.677 nan 8.270 nan 0.000 0.437 323 V N -1.644 118.251 119.914 -0.031 0.000 3.649 323 V HA 0.118 4.208 4.120 -0.051 0.000 0.275 323 V C 0.650 176.718 176.094 -0.043 0.000 1.281 323 V CA 0.631 62.907 62.300 -0.040 0.000 1.143 323 V CB -0.870 30.914 31.823 -0.066 0.000 0.892 323 V HN 0.535 nan 8.190 nan 0.000 0.441 324 N N -0.078 118.601 118.700 -0.035 0.000 2.758 324 N HA -0.197 4.512 4.740 -0.051 0.000 0.248 324 N C -0.323 175.169 175.510 -0.030 0.000 1.076 324 N CA 0.743 53.779 53.050 -0.023 0.000 0.696 324 N CB -0.670 37.809 38.487 -0.013 0.000 0.979 324 N HN 0.636 nan 8.380 nan 0.000 0.550 325 V N 1.515 121.395 119.914 -0.057 0.000 2.289 325 V HA 0.374 4.464 4.120 -0.051 0.000 0.272 325 V C -0.666 175.421 176.094 -0.012 0.000 1.026 325 V CA -0.198 62.068 62.300 -0.058 0.000 0.807 325 V CB 1.218 32.943 31.823 -0.164 0.000 1.044 325 V HN 0.227 nan 8.190 nan 0.000 0.443 326 Q N 6.671 126.500 119.800 0.049 0.000 2.695 326 Q HA 0.418 4.728 4.340 -0.051 0.000 0.246 326 Q C -2.595 173.462 176.000 0.095 0.000 0.961 326 Q CA -1.551 54.305 55.803 0.090 0.000 0.708 326 Q CB 1.992 30.764 28.738 0.057 0.000 1.282 326 Q HN 0.612 nan 8.270 nan 0.000 0.482 327 P HA -0.013 nan 4.420 nan 0.000 0.268 327 P C -0.573 176.760 177.300 0.055 0.000 1.205 327 P CA -0.036 63.114 63.100 0.082 0.000 0.771 327 P CB 0.701 32.446 31.700 0.076 0.000 0.858 328 E N 1.373 121.594 120.200 0.034 0.000 2.384 328 E HA 0.198 4.517 4.350 -0.051 0.000 0.266 328 E C -0.090 176.521 176.600 0.018 0.000 1.012 328 E CA -0.193 56.223 56.400 0.026 0.000 0.901 328 E CB 0.323 30.036 29.700 0.021 0.000 0.967 328 E HN 0.337 nan 8.360 nan 0.000 0.435 329 L N 2.031 123.262 121.223 0.013 0.000 2.335 329 L HA 0.254 4.563 4.340 -0.051 0.000 0.268 329 L C 1.393 178.262 176.870 -0.002 0.000 1.016 329 L CA -0.827 54.013 54.840 -0.001 0.000 0.805 329 L CB 0.803 42.859 42.059 -0.006 0.000 1.311 329 L HN 0.411 nan 8.230 nan 0.000 0.456 330 V N -0.265 119.641 119.914 -0.013 0.000 2.295 330 V HA -0.128 3.961 4.120 -0.051 0.000 0.246 330 V C 0.712 176.797 176.094 -0.015 0.000 1.049 330 V CA 1.691 63.984 62.300 -0.011 0.000 1.024 330 V CB -0.231 31.576 31.823 -0.026 0.000 0.648 330 V HN 1.035 nan 8.190 nan 0.000 0.447 331 S N 0.000 115.685 115.700 -0.025 0.000 2.498 331 S HA 0.000 4.440 4.470 -0.051 0.000 0.327 331 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 331 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517