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 2r6c_1_C DATA FIRST_RESID 15 DATA SEQUENCE EAEQAVLGAV FLDPAALVPA SEILIPEDFY RAAHQKIFHA MLRVADRGEP DATA SEQUENCE VDLVTVTAEL AASEQLEEIG GVSYLSELAD AVPTAANVEY YARIVEEKSV DATA SEQUENCE LRRLIRTATS IAQDGYTRED EIDVLLDEAD RKIMEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXIT GIPTGFTELD RMTSGFQRSD LIIVAARPSV DATA SEQUENCE GKTAFALNIA QNVATKTNEN VAIFSLEMSA QQLVMRMLCA EGNINAQNLR DATA SEQUENCE TGKLTPEDWG KLTMAMGSLS NAGIYIDDTP SIRVSDIRAK CRRLKQESGL DATA SEQUENCE GMIVIDYLQL IQXXXXXXXX XXXEVSEISR SLKALARELE VPVIALSQLX DATA SEQUENCE XXXXXXXXXR PMMSDIRESG SIEQDADIVA FLYXXXXXXX XXXXXXXXEI DATA SEQUENCE IIAKQRNGPV GTVQLAFIKE YNKFVNL 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.595 176.600 -0.009 0.000 1.382 15 E CA 0.000 56.439 56.400 0.065 0.000 0.976 15 E CB 0.000 29.731 29.700 0.052 0.000 0.812 16 A N 1.731 124.546 122.820 -0.009 0.000 1.933 16 A HA -0.213 4.103 4.320 -0.008 0.000 0.218 16 A C 1.903 179.439 177.584 -0.080 0.000 1.175 16 A CA 1.836 53.823 52.037 -0.083 0.000 0.628 16 A CB -0.439 18.567 19.000 0.009 0.000 0.814 16 A HN 0.229 nan 8.150 nan 0.000 0.444 17 E N -0.532 119.710 120.200 0.070 0.000 2.051 17 E HA -0.235 4.110 4.350 -0.008 0.000 0.192 17 E C 2.321 179.053 176.600 0.220 0.000 0.991 17 E CA 1.395 57.956 56.400 0.268 0.000 0.799 17 E CB -0.212 29.831 29.700 0.571 0.000 0.748 17 E HN 0.731 nan 8.360 nan 0.000 0.449 18 Q N 0.194 120.078 119.800 0.140 0.000 2.096 18 Q HA -0.211 4.125 4.340 -0.008 0.000 0.204 18 Q C 2.237 178.183 176.000 -0.090 0.000 0.982 18 Q CA 1.435 57.233 55.803 -0.010 0.000 0.850 18 Q CB -0.237 28.523 28.738 0.036 0.000 0.901 18 Q HN 0.241 nan 8.270 nan 0.000 0.422 19 A N 0.322 123.031 122.820 -0.186 0.000 1.892 19 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 19 A C 2.333 179.825 177.584 -0.154 0.000 1.188 19 A CA 1.774 53.614 52.037 -0.328 0.000 0.631 19 A CB -0.976 17.424 19.000 -1.000 0.000 0.822 19 A HN 0.231 nan 8.150 nan 0.000 0.447 20 V N 0.276 120.155 119.914 -0.057 0.000 2.219 20 V HA -0.324 3.791 4.120 -0.008 0.000 0.248 20 V C 2.612 178.758 176.094 0.086 0.000 1.053 20 V CA 2.243 64.611 62.300 0.114 0.000 1.009 20 V CB -1.002 30.973 31.823 0.252 0.000 0.636 20 V HN 0.601 nan 8.190 nan 0.000 0.445 21 L N 0.272 121.526 121.223 0.052 0.000 1.990 21 L HA -0.162 4.173 4.340 -0.008 0.000 0.213 21 L C 2.731 179.491 176.870 -0.183 0.000 1.072 21 L CA 2.037 56.802 54.840 -0.126 0.000 0.755 21 L CB -1.563 40.373 42.059 -0.205 0.000 0.889 21 L HN 0.507 nan 8.230 nan 0.000 0.432 22 G N -0.152 108.613 108.800 -0.059 0.000 2.553 22 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.218 22 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.218 22 G C 1.752 176.674 174.900 0.038 0.000 1.195 22 G CA 1.222 46.346 45.100 0.040 0.000 0.779 22 G HN 0.506 nan 8.290 nan 0.000 0.577 23 A N -0.276 122.553 122.820 0.016 0.000 1.948 23 A HA 0.007 4.323 4.320 -0.008 0.000 0.220 23 A C 2.637 180.226 177.584 0.009 0.000 1.177 23 A CA 2.062 54.125 52.037 0.043 0.000 0.636 23 A CB -0.676 18.375 19.000 0.085 0.000 0.815 23 A HN 0.331 nan 8.150 nan 0.000 0.449 24 V N -1.203 118.665 119.914 -0.077 0.000 2.261 24 V HA -0.236 3.879 4.120 -0.008 0.000 0.246 24 V C 2.196 178.211 176.094 -0.132 0.000 1.047 24 V CA 2.065 64.268 62.300 -0.161 0.000 1.015 24 V CB -0.950 30.687 31.823 -0.309 0.000 0.642 24 V HN 0.584 nan 8.190 nan 0.000 0.446 25 F N -0.652 119.279 119.950 -0.031 0.000 2.449 25 F HA -0.125 4.399 4.527 -0.005 0.000 0.299 25 F C 1.950 177.735 175.800 -0.025 0.000 1.092 25 F CA 1.031 59.008 58.000 -0.038 0.000 1.446 25 F CB -0.621 38.347 39.000 -0.053 0.000 1.084 25 F HN 0.105 nan 8.300 nan 0.000 0.567 26 L N -1.322 119.980 121.223 0.132 0.000 2.269 26 L HA -0.040 4.295 4.340 -0.008 0.000 0.200 26 L C 2.074 178.976 176.870 0.052 0.000 1.069 26 L CA 0.880 55.770 54.840 0.083 0.000 0.804 26 L CB -0.279 41.821 42.059 0.068 0.000 0.987 26 L HN -0.088 nan 8.230 nan 0.000 0.468 27 D N -0.129 120.293 120.400 0.037 0.000 2.149 27 D HA -0.029 4.607 4.640 -0.008 0.000 0.206 27 D C -0.988 175.323 176.300 0.018 0.000 0.967 27 D CA 0.713 54.728 54.000 0.026 0.000 0.848 27 D CB -0.469 40.346 40.800 0.026 0.000 0.998 27 D HN 0.195 nan 8.370 nan 0.000 0.474 28 P HA 0.346 nan 4.420 nan 0.000 0.259 28 P C -0.027 177.265 177.300 -0.014 0.000 1.530 28 P CA 0.139 63.235 63.100 -0.007 0.000 1.022 28 P CB 0.461 32.152 31.700 -0.014 0.000 1.514 29 A N 0.465 123.285 122.820 -0.000 0.000 2.263 29 A HA 0.248 4.564 4.320 -0.008 0.000 0.205 29 A C 1.923 179.515 177.584 0.014 0.000 1.226 29 A CA 0.928 52.967 52.037 0.003 0.000 0.810 29 A CB -0.727 18.277 19.000 0.007 0.000 0.784 29 A HN 0.277 nan 8.150 nan 0.000 0.486 30 A N -0.969 121.861 122.820 0.015 0.000 2.169 30 A HA 0.222 4.538 4.320 -0.008 0.000 0.212 30 A C 1.803 179.414 177.584 0.045 0.000 1.153 30 A CA 0.939 53.000 52.037 0.039 0.000 0.756 30 A CB -0.284 18.743 19.000 0.046 0.000 0.813 30 A HN 0.544 nan 8.150 nan 0.000 0.471 31 L N 0.008 121.232 121.223 0.002 0.000 2.072 31 L HA -0.071 4.265 4.340 -0.008 0.000 0.205 31 L C 2.314 179.203 176.870 0.032 0.000 1.079 31 L CA 1.733 56.563 54.840 -0.016 0.000 0.752 31 L CB -0.550 41.442 42.059 -0.111 0.000 0.906 31 L HN 0.166 nan 8.230 nan 0.000 0.436 32 V N 0.694 120.622 119.914 0.023 0.000 2.231 32 V HA -0.231 3.885 4.120 -0.008 0.000 0.248 32 V C -0.119 176.015 176.094 0.068 0.000 1.054 32 V CA 2.426 64.748 62.300 0.036 0.000 1.015 32 V CB -2.242 29.596 31.823 0.024 0.000 0.638 32 V HN 0.386 nan 8.190 nan 0.000 0.444 33 P HA 0.018 nan 4.420 nan 0.000 0.222 33 P C 1.606 178.979 177.300 0.122 0.000 1.153 33 P CA 1.584 64.735 63.100 0.085 0.000 0.798 33 P CB -0.115 31.631 31.700 0.078 0.000 0.796 34 A N 0.705 123.625 122.820 0.166 0.000 1.902 34 A HA -0.188 4.127 4.320 -0.008 0.000 0.217 34 A C 2.326 180.104 177.584 0.324 0.000 1.181 34 A CA 2.472 54.663 52.037 0.257 0.000 0.623 34 A CB -1.599 17.625 19.000 0.372 0.000 0.818 34 A HN 0.350 nan 8.150 nan 0.000 0.443 35 S N -0.564 115.332 115.700 0.327 0.000 2.489 35 S HA -0.027 4.439 4.470 -0.008 0.000 0.228 35 S C 1.440 176.149 174.600 0.181 0.000 0.995 35 S CA 0.963 59.363 58.200 0.333 0.000 0.934 35 S CB -0.253 63.077 63.200 0.217 0.000 0.771 35 S HN 0.657 nan 8.310 nan 0.000 0.522 36 E N 0.780 121.055 120.200 0.126 0.000 2.208 36 E HA 0.086 4.431 4.350 -0.008 0.000 0.193 36 E C 1.530 178.170 176.600 0.066 0.000 0.988 36 E CA 1.049 57.498 56.400 0.082 0.000 0.828 36 E CB -0.105 29.633 29.700 0.064 0.000 0.763 36 E HN 0.637 nan 8.360 nan 0.000 0.478 37 I N -0.073 120.538 120.570 0.068 0.000 3.616 37 I HA 0.079 4.244 4.170 -0.008 0.000 0.296 37 I C 0.452 176.561 176.117 -0.014 0.000 1.226 37 I CA 0.171 61.486 61.300 0.024 0.000 1.394 37 I CB 0.579 38.589 38.000 0.017 0.000 1.171 37 I HN -0.085 nan 8.210 nan 0.000 0.442 38 L N 2.576 123.793 121.223 -0.010 0.000 2.346 38 L HA 0.568 4.903 4.340 -0.008 0.000 0.274 38 L C -0.481 176.395 176.870 0.009 0.000 1.007 38 L CA -0.774 54.000 54.840 -0.110 0.000 0.818 38 L CB 2.279 44.122 42.059 -0.359 0.000 1.284 38 L HN 0.011 nan 8.230 nan 0.000 0.424 39 I N -1.200 119.384 120.570 0.023 0.000 2.750 39 I HA 0.502 4.667 4.170 -0.008 0.000 0.308 39 I C -2.029 174.175 176.117 0.145 0.000 1.016 39 I CA -2.379 59.010 61.300 0.147 0.000 1.098 39 I CB 1.390 39.470 38.000 0.134 0.000 1.279 39 I HN 0.285 nan 8.210 nan 0.000 0.454 40 P HA -0.192 nan 4.420 nan 0.000 0.217 40 P C 0.917 178.375 177.300 0.264 0.000 1.151 40 P CA 1.562 64.850 63.100 0.314 0.000 0.849 40 P CB 0.097 31.986 31.700 0.314 0.000 0.787 41 E N -0.959 119.338 120.200 0.161 0.000 2.409 41 E HA -0.125 4.221 4.350 -0.008 0.000 0.198 41 E C 1.453 178.112 176.600 0.097 0.000 1.024 41 E CA 0.695 57.163 56.400 0.113 0.000 0.861 41 E CB -0.824 28.917 29.700 0.069 0.000 0.788 41 E HN 0.344 nan 8.360 nan 0.000 0.521 42 D N -0.284 120.152 120.400 0.058 0.000 2.269 42 D HA -0.082 4.554 4.640 -0.008 0.000 0.208 42 D C -0.064 176.172 176.300 -0.107 0.000 0.963 42 D CA 0.500 54.458 54.000 -0.069 0.000 0.864 42 D CB -0.009 40.672 40.800 -0.199 0.000 0.936 42 D HN 0.170 nan 8.370 nan 0.000 0.505 43 F N 0.446 120.381 119.950 -0.025 0.000 2.443 43 F HA -0.002 4.521 4.527 -0.007 0.000 0.353 43 F C 1.462 177.311 175.800 0.080 0.000 1.101 43 F CA -0.608 57.411 58.000 0.032 0.000 1.226 43 F CB 0.618 39.649 39.000 0.052 0.000 1.140 43 F HN -0.165 nan 8.300 nan 0.000 0.557 44 Y N 2.956 123.319 120.300 0.106 0.000 2.206 44 Y HA 0.118 4.664 4.550 -0.008 0.000 0.292 44 Y C 1.221 177.128 175.900 0.012 0.000 1.123 44 Y CA 0.932 59.050 58.100 0.031 0.000 1.142 44 Y CB -0.027 38.428 38.460 -0.010 0.000 1.006 44 Y HN 0.334 nan 8.280 nan 0.000 0.518 45 R N 0.444 120.836 120.500 -0.181 0.000 2.442 45 R HA 0.242 4.578 4.340 -0.008 0.000 0.291 45 R C 1.300 177.492 176.300 -0.179 0.000 1.069 45 R CA 0.322 56.203 56.100 -0.363 0.000 1.022 45 R CB 1.007 30.975 30.300 -0.553 0.000 0.976 45 R HN 0.447 nan 8.270 nan 0.000 0.443 46 A N 3.805 126.512 122.820 -0.190 0.000 1.865 46 A HA -0.232 4.084 4.320 -0.008 0.000 0.217 46 A C 2.179 179.747 177.584 -0.027 0.000 1.191 46 A CA 1.924 53.908 52.037 -0.088 0.000 0.623 46 A CB -0.716 18.224 19.000 -0.101 0.000 0.826 46 A HN 0.880 nan 8.150 nan 0.000 0.444 47 A N -0.679 122.117 122.820 -0.040 0.000 1.971 47 A HA -0.306 4.009 4.320 -0.008 0.000 0.222 47 A C 1.958 179.657 177.584 0.191 0.000 1.182 47 A CA 2.049 54.117 52.037 0.052 0.000 0.649 47 A CB -1.201 17.804 19.000 0.010 0.000 0.818 47 A HN 0.817 nan 8.150 nan 0.000 0.458 48 H N -2.058 117.004 119.070 -0.013 0.000 2.403 48 H HA -0.062 4.490 4.556 -0.007 0.000 0.298 48 H C 2.393 177.546 175.328 -0.292 0.000 1.059 48 H CA 0.982 56.955 56.048 -0.124 0.000 1.363 48 H CB 0.070 29.793 29.762 -0.064 0.000 1.410 48 H HN 0.646 nan 8.280 nan 0.000 0.528 49 Q N 1.311 121.117 119.800 0.009 0.000 2.030 49 Q HA -0.190 4.145 4.340 -0.008 0.000 0.204 49 Q C 2.043 178.076 176.000 0.054 0.000 0.986 49 Q CA 1.712 57.530 55.803 0.025 0.000 0.843 49 Q CB 0.190 28.961 28.738 0.055 0.000 0.904 49 Q HN 0.221 nan 8.270 nan 0.000 0.420 50 K N 0.141 120.571 120.400 0.050 0.000 2.032 50 K HA -0.147 4.169 4.320 -0.008 0.000 0.209 50 K C 1.866 178.519 176.600 0.088 0.000 1.048 50 K CA 1.449 57.779 56.287 0.072 0.000 0.927 50 K CB -0.204 32.328 32.500 0.053 0.000 0.712 50 K HN 0.211 nan 8.250 nan 0.000 0.441 51 I N -0.468 120.134 120.570 0.052 0.000 2.113 51 I HA -0.273 3.892 4.170 -0.008 0.000 0.238 51 I C 2.049 178.142 176.117 -0.039 0.000 1.070 51 I CA 1.237 62.548 61.300 0.018 0.000 1.332 51 I CB -0.258 37.751 38.000 0.014 0.000 1.044 51 I HN 0.062 nan 8.210 nan 0.000 0.402 52 F N 0.920 120.727 119.950 -0.240 0.000 2.154 52 F HA -0.328 4.195 4.527 -0.006 0.000 0.301 52 F C 2.722 178.479 175.800 -0.072 0.000 1.087 52 F CA 2.030 59.888 58.000 -0.236 0.000 1.274 52 F CB -0.455 38.299 39.000 -0.410 0.000 1.009 52 F HN 0.168 nan 8.300 nan 0.000 0.485 53 H N -0.280 118.826 119.070 0.059 0.000 2.293 53 H HA -0.135 4.417 4.556 -0.007 0.000 0.300 53 H C 2.259 177.554 175.328 -0.055 0.000 1.082 53 H CA 1.414 57.482 56.048 0.033 0.000 1.308 53 H CB -0.286 29.512 29.762 0.059 0.000 1.375 53 H HN 0.336 nan 8.280 nan 0.000 0.495 54 A N 1.141 123.943 122.820 -0.029 0.000 1.908 54 A HA -0.222 4.093 4.320 -0.008 0.000 0.218 54 A C 2.649 180.133 177.584 -0.168 0.000 1.181 54 A CA 1.832 53.819 52.037 -0.082 0.000 0.627 54 A CB -0.891 18.109 19.000 0.000 0.000 0.818 54 A HN 0.516 nan 8.150 nan 0.000 0.445 55 M N -0.986 118.478 119.600 -0.227 0.000 2.106 55 M HA -0.143 4.333 4.480 -0.008 0.000 0.259 55 M C 2.006 178.102 176.300 -0.340 0.000 1.068 55 M CA 1.640 56.749 55.300 -0.317 0.000 1.100 55 M CB -0.248 32.050 32.600 -0.504 0.000 1.351 55 M HN 0.447 nan 8.290 nan 0.000 0.404 56 L N -1.386 119.597 121.223 -0.400 0.000 2.179 56 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 56 L C 2.456 179.172 176.870 -0.258 0.000 1.096 56 L CA 0.878 55.520 54.840 -0.331 0.000 0.779 56 L CB -0.300 41.582 42.059 -0.295 0.000 0.922 56 L HN 0.214 nan 8.230 nan 0.000 0.443 57 R N -0.915 119.407 120.500 -0.298 0.000 2.115 57 R HA -0.107 4.229 4.340 -0.008 0.000 0.230 57 R C 2.116 178.334 176.300 -0.137 0.000 1.111 57 R CA 0.965 56.928 56.100 -0.229 0.000 0.976 57 R CB -0.035 30.121 30.300 -0.239 0.000 0.870 57 R HN 0.122 nan 8.270 nan 0.000 0.445 58 V N 0.163 119.999 119.914 -0.131 0.000 2.379 58 V HA -0.128 3.987 4.120 -0.008 0.000 0.245 58 V C 2.192 178.235 176.094 -0.086 0.000 1.044 58 V CA 1.756 64.002 62.300 -0.089 0.000 1.036 58 V CB -0.448 31.330 31.823 -0.075 0.000 0.664 58 V HN 0.456 nan 8.190 nan 0.000 0.453 59 A N -0.791 121.962 122.820 -0.113 0.000 2.076 59 A HA -0.248 4.067 4.320 -0.008 0.000 0.220 59 A C 1.787 179.327 177.584 -0.073 0.000 1.160 59 A CA 1.696 53.676 52.037 -0.095 0.000 0.653 59 A CB -0.497 18.431 19.000 -0.120 0.000 0.801 59 A HN 0.537 nan 8.150 nan 0.000 0.455 60 D N -1.262 119.092 120.400 -0.078 0.000 2.332 60 D HA 0.081 4.716 4.640 -0.008 0.000 0.244 60 D C 1.411 177.686 176.300 -0.041 0.000 1.136 60 D CA 0.380 54.346 54.000 -0.057 0.000 0.884 60 D CB 0.260 41.022 40.800 -0.063 0.000 0.906 60 D HN 0.423 nan 8.370 nan 0.000 0.520 61 R N -0.336 120.141 120.500 -0.039 0.000 1.850 61 R HA 0.485 4.820 4.340 -0.008 0.000 0.152 61 R C 0.740 177.027 176.300 -0.023 0.000 2.001 61 R CA 0.409 56.493 56.100 -0.028 0.000 1.578 61 R CB -0.023 30.262 30.300 -0.025 0.000 1.261 61 R HN 0.029 nan 8.270 nan 0.000 0.478 62 G N 0.410 109.197 108.800 -0.023 0.000 2.742 62 G HA2 0.016 3.972 3.960 -0.008 0.000 0.686 62 G HA3 0.016 3.972 3.960 -0.008 0.000 0.686 62 G C -0.459 174.422 174.900 -0.031 0.000 1.220 62 G CA -0.056 45.029 45.100 -0.025 0.000 0.783 62 G HN 0.482 nan 8.290 nan 0.000 0.646 63 E N -0.396 119.788 120.200 -0.027 0.000 2.534 63 E HA 0.176 4.521 4.350 -0.008 0.000 0.179 63 E C -1.362 175.230 176.600 -0.012 0.000 0.916 63 E CA -0.049 56.340 56.400 -0.018 0.000 1.354 63 E CB 0.220 29.910 29.700 -0.018 0.000 1.321 63 E HN 0.579 nan 8.360 nan 0.000 0.663 64 P HA 0.402 nan 4.420 nan 0.000 0.347 64 P C -0.511 176.778 177.300 -0.018 0.000 1.277 64 P CA -0.543 62.546 63.100 -0.018 0.000 0.796 64 P CB 0.713 32.405 31.700 -0.013 0.000 1.787 65 V N 1.213 121.113 119.914 -0.024 0.000 2.328 65 V HA 0.494 4.610 4.120 -0.008 0.000 0.278 65 V C -0.475 175.637 176.094 0.030 0.000 1.021 65 V CA -0.357 61.929 62.300 -0.023 0.000 0.838 65 V CB -0.016 31.755 31.823 -0.086 0.000 0.999 65 V HN 0.782 nan 8.190 nan 0.000 0.447 66 D N 2.902 123.353 120.400 0.085 0.000 2.626 66 D HA 0.359 4.994 4.640 -0.008 0.000 0.278 66 D C 0.891 177.314 176.300 0.204 0.000 1.211 66 D CA -0.880 53.217 54.000 0.161 0.000 0.903 66 D CB 1.195 42.042 40.800 0.078 0.000 1.408 66 D HN 0.154 nan 8.370 nan 0.000 0.454 67 L N -0.012 121.281 121.223 0.117 0.000 1.965 67 L HA -0.261 4.075 4.340 -0.008 0.000 0.226 67 L C 2.224 179.064 176.870 -0.049 0.000 1.083 67 L CA 1.988 56.740 54.840 -0.147 0.000 0.790 67 L CB -0.524 41.344 42.059 -0.318 0.000 0.898 67 L HN 0.406 nan 8.230 nan 0.000 0.439 68 V N -0.699 119.193 119.914 -0.038 0.000 2.218 68 V HA -0.444 3.672 4.120 -0.008 0.000 0.251 68 V C 2.548 178.645 176.094 0.005 0.000 1.057 68 V CA 2.716 65.003 62.300 -0.022 0.000 1.022 68 V CB -0.929 30.884 31.823 -0.017 0.000 0.645 68 V HN 0.591 nan 8.190 nan 0.000 0.451 69 T N -0.764 113.801 114.554 0.019 0.000 2.721 69 T HA -0.197 4.149 4.350 -0.008 0.000 0.268 69 T C 1.703 176.420 174.700 0.029 0.000 1.038 69 T CA 1.976 64.087 62.100 0.018 0.000 1.145 69 T CB -0.219 68.657 68.868 0.014 0.000 0.858 69 T HN 0.246 nan 8.240 nan 0.000 0.459 70 V N 1.454 121.409 119.914 0.068 0.000 2.379 70 V HA -0.101 4.015 4.120 -0.008 0.000 0.245 70 V C 2.967 179.102 176.094 0.069 0.000 1.044 70 V CA 2.142 64.495 62.300 0.088 0.000 1.036 70 V CB -1.179 30.774 31.823 0.217 0.000 0.664 70 V HN 0.763 nan 8.190 nan 0.000 0.453 71 T N -0.937 113.647 114.554 0.050 0.000 2.929 71 T HA -0.106 4.239 4.350 -0.008 0.000 0.271 71 T C 1.781 176.491 174.700 0.017 0.000 1.085 71 T CA 1.558 63.672 62.100 0.024 0.000 1.125 71 T CB -0.252 68.608 68.868 -0.013 0.000 0.874 71 T HN 0.437 nan 8.240 nan 0.000 0.494 72 A N 1.526 124.355 122.820 0.014 0.000 1.854 72 A HA 0.070 4.385 4.320 -0.008 0.000 0.214 72 A C 2.293 179.884 177.584 0.011 0.000 1.192 72 A CA 1.675 53.718 52.037 0.009 0.000 0.611 72 A CB -0.931 18.071 19.000 0.004 0.000 0.832 72 A HN 0.559 nan 8.150 nan 0.000 0.442 73 E N 0.344 120.552 120.200 0.012 0.000 2.058 73 E HA -0.178 4.168 4.350 -0.008 0.000 0.194 73 E C 1.829 178.441 176.600 0.021 0.000 0.997 73 E CA 1.557 57.962 56.400 0.009 0.000 0.801 73 E CB -0.495 29.202 29.700 -0.004 0.000 0.746 73 E HN 0.558 nan 8.360 nan 0.000 0.450 74 L N -0.072 121.169 121.223 0.030 0.000 2.013 74 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 74 L C 2.554 179.442 176.870 0.030 0.000 1.073 74 L CA 1.448 56.312 54.840 0.039 0.000 0.753 74 L CB -0.663 41.426 42.059 0.050 0.000 0.890 74 L HN 0.245 nan 8.230 nan 0.000 0.432 75 A N -0.186 122.647 122.820 0.023 0.000 1.902 75 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 75 A C 2.534 180.127 177.584 0.015 0.000 1.181 75 A CA 1.750 53.796 52.037 0.016 0.000 0.623 75 A CB -0.766 18.240 19.000 0.011 0.000 0.818 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 A N 0.211 123.039 122.820 0.014 0.000 1.902 76 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 76 A C 2.291 179.885 177.584 0.016 0.000 1.181 76 A CA 2.154 54.199 52.037 0.013 0.000 0.623 76 A CB -0.806 18.200 19.000 0.010 0.000 0.818 76 A HN 1.062 nan 8.150 nan 0.000 0.443 77 S N 0.254 115.968 115.700 0.023 0.000 2.634 77 S HA 0.170 4.636 4.470 -0.008 0.000 0.221 77 S C 0.349 174.962 174.600 0.022 0.000 0.952 77 S CA 0.560 58.776 58.200 0.027 0.000 0.930 77 S CB -0.740 62.486 63.200 0.043 0.000 0.780 77 S HN 0.833 nan 8.310 nan 0.000 0.498 78 E N 1.099 121.310 120.200 0.018 0.000 2.210 78 E HA -0.280 4.066 4.350 -0.008 0.000 0.201 78 E C 0.033 176.642 176.600 0.015 0.000 1.339 78 E CA 0.892 57.300 56.400 0.014 0.000 0.699 78 E CB -2.443 27.262 29.700 0.009 0.000 1.126 78 E HN 0.927 nan 8.360 nan 0.000 0.355 79 Q N 0.089 119.901 119.800 0.021 0.000 2.118 79 Q HA 0.265 4.600 4.340 -0.008 0.000 0.219 79 Q C 1.577 177.593 176.000 0.026 0.000 0.794 79 Q CA -0.457 55.359 55.803 0.021 0.000 1.035 79 Q CB 0.395 29.148 28.738 0.026 0.000 1.177 79 Q HN 0.498 nan 8.270 nan 0.000 0.478 80 L N 1.191 122.429 121.223 0.026 0.000 1.994 80 L HA -0.120 4.215 4.340 -0.008 0.000 0.208 80 L C 2.143 179.030 176.870 0.028 0.000 1.071 80 L CA 1.881 56.739 54.840 0.030 0.000 0.745 80 L CB -0.036 42.036 42.059 0.023 0.000 0.892 80 L HN 0.372 nan 8.230 nan 0.000 0.431 81 E N -0.321 119.888 120.200 0.015 0.000 2.435 81 E HA -0.211 4.134 4.350 -0.008 0.000 0.195 81 E C 1.612 178.211 176.600 -0.001 0.000 1.029 81 E CA 0.235 56.639 56.400 0.008 0.000 0.865 81 E CB 0.304 30.006 29.700 0.003 0.000 0.833 81 E HN 0.502 nan 8.360 nan 0.000 0.510 82 E N -0.074 120.126 120.200 0.001 0.000 2.435 82 E HA -0.019 4.327 4.350 -0.008 0.000 0.195 82 E C 1.111 177.701 176.600 -0.016 0.000 1.029 82 E CA 0.012 56.405 56.400 -0.011 0.000 0.865 82 E CB 0.354 30.051 29.700 -0.005 0.000 0.833 82 E HN 0.219 nan 8.360 nan 0.000 0.510 83 I N -0.921 119.651 120.570 0.004 0.000 6.424 83 I HA 0.223 4.388 4.170 -0.008 0.000 0.182 83 I C 1.680 177.771 176.117 -0.044 0.000 0.947 83 I CA -0.110 61.194 61.300 0.006 0.000 1.981 83 I CB -0.509 37.548 38.000 0.096 0.000 1.368 83 I HN -0.033 nan 8.210 nan 0.000 0.516 84 G N -0.730 108.076 108.800 0.010 0.000 3.086 84 G HA2 0.479 4.434 3.960 -0.008 0.000 0.159 84 G HA3 0.479 4.434 3.960 -0.008 0.000 0.159 84 G C 0.152 175.088 174.900 0.060 0.000 1.654 84 G CA 0.300 45.417 45.100 0.027 0.000 1.078 84 G HN 0.666 nan 8.290 nan 0.000 0.558 85 G N -1.901 106.952 108.800 0.088 0.000 3.099 85 G HA2 0.413 4.369 3.960 -0.008 0.000 0.151 85 G HA3 0.413 4.369 3.960 -0.008 0.000 0.151 85 G C 1.190 176.125 174.900 0.058 0.000 1.265 85 G CA 0.793 45.925 45.100 0.053 0.000 0.981 85 G HN 1.089 nan 8.290 nan 0.000 0.601 86 V N -1.582 118.344 119.914 0.019 0.000 2.970 86 V HA 0.009 4.124 4.120 -0.008 0.000 0.260 86 V C 2.459 178.542 176.094 -0.017 0.000 1.100 86 V CA 2.140 64.430 62.300 -0.017 0.000 1.122 86 V CB -0.403 31.392 31.823 -0.046 0.000 0.721 86 V HN 0.387 nan 8.190 nan 0.000 0.483 87 S N 0.094 115.808 115.700 0.023 0.000 2.359 87 S HA -0.238 4.228 4.470 -0.008 0.000 0.223 87 S C 1.798 176.442 174.600 0.073 0.000 1.039 87 S CA 2.392 60.614 58.200 0.037 0.000 1.042 87 S CB -0.600 62.633 63.200 0.055 0.000 0.915 87 S HN 0.813 nan 8.310 nan 0.000 0.439 88 Y N 1.842 122.136 120.300 -0.010 0.000 2.293 88 Y HA 0.006 4.552 4.550 -0.007 0.000 0.291 88 Y C 1.881 177.781 175.900 -0.001 0.000 1.137 88 Y CA 1.007 59.113 58.100 0.011 0.000 1.202 88 Y CB -0.344 38.139 38.460 0.039 0.000 0.990 88 Y HN 0.177 nan 8.280 nan 0.000 0.537 89 L N -1.343 119.860 121.223 -0.034 0.000 2.056 89 L HA -0.236 4.099 4.340 -0.008 0.000 0.207 89 L C 2.465 179.135 176.870 -0.333 0.000 1.078 89 L CA 1.546 56.276 54.840 -0.183 0.000 0.749 89 L CB -0.699 41.228 42.059 -0.219 0.000 0.901 89 L HN 0.102 nan 8.230 nan 0.000 0.433 90 S N -0.542 115.014 115.700 -0.240 0.000 2.368 90 S HA -0.191 4.274 4.470 -0.008 0.000 0.224 90 S C 1.806 176.310 174.600 -0.160 0.000 1.029 90 S CA 1.094 59.169 58.200 -0.209 0.000 0.988 90 S CB -0.183 62.939 63.200 -0.130 0.000 0.838 90 S HN 0.392 nan 8.310 nan 0.000 0.462 91 E N 0.909 121.025 120.200 -0.139 0.000 2.070 91 E HA -0.190 4.156 4.350 -0.008 0.000 0.197 91 E C 2.027 178.523 176.600 -0.175 0.000 1.004 91 E CA 1.290 57.612 56.400 -0.130 0.000 0.805 91 E CB -0.377 29.261 29.700 -0.103 0.000 0.744 91 E HN 0.431 nan 8.360 nan 0.000 0.451 92 L N 0.422 121.478 121.223 -0.278 0.000 1.970 92 L HA -0.227 4.109 4.340 -0.008 0.000 0.212 92 L C 2.654 179.500 176.870 -0.040 0.000 1.071 92 L CA 1.201 55.930 54.840 -0.185 0.000 0.751 92 L CB -0.751 41.214 42.059 -0.156 0.000 0.889 92 L HN 0.131 nan 8.230 nan 0.000 0.432 93 A N 0.504 123.317 122.820 -0.013 0.000 1.852 93 A HA -0.299 4.016 4.320 -0.008 0.000 0.217 93 A C 1.970 179.547 177.584 -0.011 0.000 1.215 93 A CA 2.442 54.488 52.037 0.015 0.000 0.641 93 A CB -0.952 17.961 19.000 -0.145 0.000 0.838 93 A HN 0.467 nan 8.150 nan 0.000 0.450 94 D N -0.282 120.089 120.400 -0.048 0.000 2.309 94 D HA 0.052 4.688 4.640 -0.008 0.000 0.212 94 D C 2.030 178.319 176.300 -0.018 0.000 0.968 94 D CA 1.164 55.145 54.000 -0.033 0.000 0.882 94 D CB -0.271 40.504 40.800 -0.042 0.000 0.918 94 D HN 0.478 nan 8.370 nan 0.000 0.503 95 A N 0.705 123.511 122.820 -0.023 0.000 1.835 95 A HA -0.017 4.299 4.320 -0.008 0.000 0.213 95 A C 1.350 178.935 177.584 0.001 0.000 1.210 95 A CA 0.264 52.293 52.037 -0.013 0.000 0.605 95 A CB -0.556 18.427 19.000 -0.028 0.000 0.860 95 A HN 0.073 nan 8.150 nan 0.000 0.447 96 V N 2.214 122.129 119.914 0.002 0.000 2.599 96 V HA 0.054 4.169 4.120 -0.008 0.000 0.300 96 V C -0.914 175.200 176.094 0.033 0.000 1.034 96 V CA 0.035 62.346 62.300 0.018 0.000 1.115 96 V CB 0.972 32.800 31.823 0.009 0.000 0.934 96 V HN 0.550 nan 8.190 nan 0.000 0.485 97 P HA 0.096 nan 4.420 nan 0.000 0.232 97 P C 0.396 177.723 177.300 0.045 0.000 1.170 97 P CA 0.494 63.619 63.100 0.041 0.000 0.824 97 P CB 0.610 32.336 31.700 0.043 0.000 0.896 98 T N -1.111 113.482 114.554 0.065 0.000 2.933 98 T HA 0.665 5.010 4.350 -0.008 0.000 0.305 98 T C -1.240 173.515 174.700 0.092 0.000 1.092 98 T CA -0.423 61.716 62.100 0.065 0.000 1.008 98 T CB 1.216 70.117 68.868 0.055 0.000 1.102 98 T HN -0.100 nan 8.240 nan 0.000 0.469 99 A N 2.377 125.240 122.820 0.071 0.000 2.705 99 A HA 0.701 5.017 4.320 -0.008 0.000 0.294 99 A C 1.199 178.819 177.584 0.060 0.000 1.039 99 A CA 0.273 52.361 52.037 0.085 0.000 1.005 99 A CB -0.334 18.706 19.000 0.068 0.000 1.192 99 A HN 1.051 nan 8.150 nan 0.000 0.513 100 A N -0.323 122.517 122.820 0.032 0.000 2.348 100 A HA 0.205 4.521 4.320 -0.008 0.000 0.224 100 A C 1.286 178.833 177.584 -0.061 0.000 1.227 100 A CA 0.272 52.302 52.037 -0.011 0.000 0.885 100 A CB -0.124 18.856 19.000 -0.033 0.000 0.933 100 A HN 0.488 nan 8.150 nan 0.000 0.506 101 N N 0.049 118.734 118.700 -0.026 0.000 2.400 101 N HA 0.098 4.833 4.740 -0.008 0.000 0.228 101 N C 1.535 177.123 175.510 0.130 0.000 1.023 101 N CA 1.698 54.664 53.050 -0.139 0.000 1.150 101 N CB -0.618 37.734 38.487 -0.225 0.000 1.452 101 N HN 0.231 nan 8.380 nan 0.000 0.605 102 V N 0.975 121.128 119.914 0.398 0.000 0.484 102 V HA -0.362 3.753 4.120 -0.008 0.000 0.092 102 V C 1.272 177.584 176.094 0.363 0.000 2.409 102 V CA 2.626 65.155 62.300 0.382 0.000 3.648 102 V CB -1.710 30.241 31.823 0.214 0.000 0.935 102 V HN 0.771 nan 8.190 nan 0.000 0.977 103 E N -0.910 119.469 120.200 0.299 0.000 2.370 103 E HA 0.465 4.810 4.350 -0.008 0.000 0.194 103 E C 0.324 177.039 176.600 0.192 0.000 1.057 103 E CA 0.090 56.619 56.400 0.215 0.000 1.011 103 E CB 0.148 29.926 29.700 0.131 0.000 1.132 103 E HN 0.779 nan 8.360 nan 0.000 0.450 104 Y N -1.697 118.607 120.300 0.006 0.000 1.793 104 Y HA 0.053 4.598 4.550 -0.008 0.000 0.216 104 Y C 0.015 175.903 175.900 -0.020 0.000 1.645 104 Y CA -0.116 57.975 58.100 -0.015 0.000 1.040 104 Y CB 0.029 38.402 38.460 -0.144 0.000 4.536 104 Y HN -0.019 nan 8.280 nan 0.000 0.177 105 Y N -1.129 118.700 120.300 -0.786 0.000 2.760 105 Y HA -0.554 3.991 4.550 -0.008 0.000 0.475 105 Y C 2.065 177.867 175.900 -0.164 0.000 1.103 105 Y CA 0.944 58.945 58.100 -0.165 0.000 2.871 105 Y CB -2.010 36.551 38.460 0.168 0.000 1.108 105 Y HN 0.550 nan 8.280 nan 0.000 0.606 106 A N 0.328 123.219 122.820 0.118 0.000 1.859 106 A HA -0.293 4.022 4.320 -0.008 0.000 0.217 106 A C 1.824 179.347 177.584 -0.101 0.000 1.198 106 A CA 2.753 54.779 52.037 -0.017 0.000 0.629 106 A CB -0.907 18.119 19.000 0.044 0.000 0.830 106 A HN 0.600 nan 8.150 nan 0.000 0.446 107 R N -0.779 119.663 120.500 -0.097 0.000 2.127 107 R HA -0.093 4.243 4.340 -0.008 0.000 0.238 107 R C 2.007 178.208 176.300 -0.164 0.000 1.134 107 R CA 1.578 57.603 56.100 -0.125 0.000 0.975 107 R CB -0.470 29.762 30.300 -0.114 0.000 0.865 107 R HN 0.664 nan 8.270 nan 0.000 0.447 108 I N -0.385 120.058 120.570 -0.212 0.000 2.142 108 I HA -0.282 3.884 4.170 -0.008 0.000 0.240 108 I C 2.082 178.107 176.117 -0.153 0.000 1.078 108 I CA 1.223 62.416 61.300 -0.178 0.000 1.343 108 I CB -0.258 37.645 38.000 -0.161 0.000 1.046 108 I HN -0.010 nan 8.210 nan 0.000 0.405 109 V N 0.595 120.398 119.914 -0.185 0.000 2.332 109 V HA -0.307 3.808 4.120 -0.008 0.000 0.248 109 V C 2.493 178.445 176.094 -0.238 0.000 1.055 109 V CA 2.051 64.196 62.300 -0.258 0.000 1.038 109 V CB -0.780 30.758 31.823 -0.474 0.000 0.651 109 V HN 0.497 nan 8.190 nan 0.000 0.450 110 E N 0.178 120.251 120.200 -0.211 0.000 2.085 110 E HA -0.259 4.086 4.350 -0.008 0.000 0.194 110 E C 2.215 178.746 176.600 -0.115 0.000 0.994 110 E CA 1.707 58.013 56.400 -0.156 0.000 0.801 110 E CB -0.019 29.608 29.700 -0.121 0.000 0.743 110 E HN 0.729 nan 8.360 nan 0.000 0.453 111 E N 0.217 120.351 120.200 -0.110 0.000 2.017 111 E HA -0.179 4.166 4.350 -0.008 0.000 0.193 111 E C 2.136 178.683 176.600 -0.087 0.000 0.997 111 E CA 1.075 57.422 56.400 -0.089 0.000 0.804 111 E CB 0.003 29.649 29.700 -0.089 0.000 0.757 111 E HN 0.112 nan 8.360 nan 0.000 0.448 112 K N 0.643 120.982 120.400 -0.101 0.000 2.281 112 K HA -0.106 4.209 4.320 -0.008 0.000 0.203 112 K C 2.220 178.764 176.600 -0.093 0.000 1.046 112 K CA 0.718 56.945 56.287 -0.100 0.000 0.938 112 K CB -0.383 32.051 32.500 -0.110 0.000 0.737 112 K HN 0.010 nan 8.250 nan 0.000 0.458 113 S N 0.931 116.575 115.700 -0.092 0.000 2.355 113 S HA -0.096 4.370 4.470 -0.008 0.000 0.222 113 S C 2.110 176.680 174.600 -0.049 0.000 1.031 113 S CA 1.049 59.210 58.200 -0.066 0.000 0.993 113 S CB -0.117 63.034 63.200 -0.082 0.000 0.859 113 S HN 0.057 nan 8.310 nan 0.000 0.453 114 V N 2.446 122.328 119.914 -0.054 0.000 2.343 114 V HA -0.130 3.985 4.120 -0.008 0.000 0.247 114 V C 2.489 178.560 176.094 -0.039 0.000 1.051 114 V CA 1.776 64.052 62.300 -0.041 0.000 1.036 114 V CB -0.722 31.076 31.823 -0.041 0.000 0.654 114 V HN 0.489 nan 8.190 nan 0.000 0.451 115 L N -0.592 120.602 121.223 -0.049 0.000 2.012 115 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 115 L C 2.842 179.684 176.870 -0.046 0.000 1.073 115 L CA 1.858 56.668 54.840 -0.049 0.000 0.748 115 L CB -0.745 41.277 42.059 -0.061 0.000 0.891 115 L HN 0.284 nan 8.230 nan 0.000 0.431 116 R N -0.236 120.233 120.500 -0.053 0.000 2.096 116 R HA -0.188 4.147 4.340 -0.008 0.000 0.240 116 R C 2.438 178.726 176.300 -0.019 0.000 1.139 116 R CA 1.466 57.541 56.100 -0.042 0.000 0.952 116 R CB -0.350 29.930 30.300 -0.034 0.000 0.854 116 R HN 0.379 nan 8.270 nan 0.000 0.436 117 R N 0.416 120.907 120.500 -0.015 0.000 2.091 117 R HA -0.163 4.173 4.340 -0.008 0.000 0.238 117 R C 2.379 178.674 176.300 -0.009 0.000 1.136 117 R CA 1.266 57.362 56.100 -0.007 0.000 0.959 117 R CB -0.521 29.775 30.300 -0.007 0.000 0.856 117 R HN 0.120 nan 8.270 nan 0.000 0.437 118 L N 1.243 122.457 121.223 -0.015 0.000 1.970 118 L HA -0.202 4.133 4.340 -0.008 0.000 0.212 118 L C 2.136 178.999 176.870 -0.011 0.000 1.071 118 L CA 1.741 56.573 54.840 -0.014 0.000 0.751 118 L CB -0.465 41.583 42.059 -0.019 0.000 0.889 118 L HN 0.134 nan 8.230 nan 0.000 0.432 119 I N -0.830 119.731 120.570 -0.016 0.000 2.151 119 I HA -0.392 3.773 4.170 -0.008 0.000 0.243 119 I C 2.783 178.898 176.117 -0.003 0.000 1.080 119 I CA 1.727 63.020 61.300 -0.012 0.000 1.339 119 I CB -0.362 37.625 38.000 -0.021 0.000 1.039 119 I HN 0.337 nan 8.210 nan 0.000 0.409 120 R N 0.432 120.932 120.500 -0.001 0.000 2.080 120 R HA -0.214 4.121 4.340 -0.008 0.000 0.236 120 R C 2.393 178.697 176.300 0.007 0.000 1.137 120 R CA 2.415 58.519 56.100 0.007 0.000 0.943 120 R CB -0.394 29.912 30.300 0.010 0.000 0.846 120 R HN 0.527 nan 8.270 nan 0.000 0.431 121 T N -2.565 111.991 114.554 0.004 0.000 3.023 121 T HA 0.122 4.468 4.350 -0.008 0.000 0.266 121 T C 1.771 176.474 174.700 0.004 0.000 1.093 121 T CA 0.750 62.852 62.100 0.004 0.000 1.129 121 T CB 0.128 68.997 68.868 0.002 0.000 0.899 121 T HN 0.303 nan 8.240 nan 0.000 0.491 122 A N 1.714 124.536 122.820 0.002 0.000 1.878 122 A HA 0.108 4.424 4.320 -0.008 0.000 0.213 122 A C 2.584 180.174 177.584 0.010 0.000 1.192 122 A CA 1.559 53.597 52.037 0.003 0.000 0.619 122 A CB -1.232 17.767 19.000 -0.001 0.000 0.837 122 A HN 0.494 nan 8.150 nan 0.000 0.446 123 T N -0.189 114.373 114.554 0.013 0.000 2.684 123 T HA -0.157 4.188 4.350 -0.008 0.000 0.267 123 T C 2.191 176.909 174.700 0.031 0.000 1.036 123 T CA 1.834 63.948 62.100 0.023 0.000 1.148 123 T CB -0.397 68.482 68.868 0.019 0.000 0.863 123 T HN 0.471 nan 8.240 nan 0.000 0.436 124 S N 0.220 115.934 115.700 0.023 0.000 2.440 124 S HA -0.017 4.448 4.470 -0.008 0.000 0.238 124 S C 1.922 176.537 174.600 0.025 0.000 1.010 124 S CA 0.620 58.835 58.200 0.025 0.000 0.972 124 S CB -0.534 62.677 63.200 0.018 0.000 0.774 124 S HN 0.446 nan 8.310 nan 0.000 0.501 125 I N 0.904 121.484 120.570 0.017 0.000 2.277 125 I HA -0.061 4.105 4.170 -0.008 0.000 0.243 125 I C 2.763 178.884 176.117 0.007 0.000 1.094 125 I CA 0.926 62.230 61.300 0.006 0.000 1.393 125 I CB -0.607 37.391 38.000 -0.004 0.000 1.078 125 I HN 0.349 nan 8.210 nan 0.000 0.417 126 A N 0.626 123.462 122.820 0.027 0.000 1.845 126 A HA -0.323 3.993 4.320 -0.008 0.000 0.215 126 A C 2.218 179.893 177.584 0.152 0.000 1.195 126 A CA 2.228 54.300 52.037 0.059 0.000 0.616 126 A CB -0.923 18.131 19.000 0.091 0.000 0.832 126 A HN 0.452 nan 8.150 nan 0.000 0.443 127 Q N 0.247 120.138 119.800 0.152 0.000 2.118 127 Q HA -0.273 4.063 4.340 -0.008 0.000 0.211 127 Q C 1.225 177.326 176.000 0.170 0.000 0.998 127 Q CA 2.634 58.539 55.803 0.169 0.000 0.872 127 Q CB -0.699 28.090 28.738 0.084 0.000 0.925 127 Q HN 0.626 nan 8.270 nan 0.000 0.414 128 D N -1.127 119.325 120.400 0.086 0.000 2.348 128 D HA 0.022 4.658 4.640 -0.008 0.000 0.216 128 D C 1.490 177.797 176.300 0.012 0.000 0.970 128 D CA 1.081 55.110 54.000 0.049 0.000 0.889 128 D CB -0.382 40.430 40.800 0.020 0.000 0.912 128 D HN 0.522 nan 8.370 nan 0.000 0.524 129 G N -0.856 107.917 108.800 -0.045 0.000 2.471 129 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.219 129 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.219 129 G C 0.911 175.620 174.900 -0.319 0.000 1.125 129 G CA 0.534 45.492 45.100 -0.237 0.000 0.775 129 G HN 0.319 nan 8.290 nan 0.000 0.548 130 Y N 0.519 120.818 120.300 -0.001 0.000 2.441 130 Y HA 0.063 4.608 4.550 -0.008 0.000 0.288 130 Y C 3.162 179.061 175.900 -0.001 0.000 1.118 130 Y CA 1.117 59.216 58.100 -0.001 0.000 1.215 130 Y CB -0.400 38.059 38.460 -0.001 0.000 1.118 130 Y HN 0.200 nan 8.280 nan 0.000 0.547 131 T N -0.977 113.669 114.554 0.154 0.000 2.904 131 T HA 0.030 4.375 4.350 -0.008 0.000 0.267 131 T C 1.277 176.006 174.700 0.047 0.000 1.059 131 T CA 0.458 62.610 62.100 0.086 0.000 1.137 131 T CB -0.078 68.831 68.868 0.069 0.000 0.879 131 T HN 0.080 nan 8.240 nan 0.000 0.467 132 R N 0.568 121.086 120.500 0.030 0.000 2.615 132 R HA 0.506 4.842 4.340 -0.008 0.000 0.178 132 R C 0.941 177.245 176.300 0.006 0.000 0.958 132 R CA -0.257 55.849 56.100 0.011 0.000 1.275 132 R CB 0.049 30.348 30.300 -0.000 0.000 1.207 132 R HN 0.293 nan 8.270 nan 0.000 0.535 133 E N -1.918 118.279 120.200 -0.006 0.000 3.557 133 E HA -0.143 4.203 4.350 -0.008 0.000 0.385 133 E C -0.648 175.947 176.600 -0.008 0.000 0.471 133 E CA 0.562 56.956 56.400 -0.010 0.000 1.776 133 E CB -0.278 29.421 29.700 -0.001 0.000 2.005 133 E HN 0.653 nan 8.360 nan 0.000 0.501 134 D N -0.740 119.658 120.400 -0.004 0.000 4.210 134 D HA -0.209 4.426 4.640 -0.008 0.000 0.189 134 D C 1.075 177.373 176.300 -0.005 0.000 0.996 134 D CA 2.454 56.453 54.000 -0.002 0.000 2.266 134 D CB -1.047 39.755 40.800 0.002 0.000 1.151 134 D HN 0.333 nan 8.370 nan 0.000 0.424 135 E N -0.239 119.956 120.200 -0.008 0.000 2.192 135 E HA 0.239 4.584 4.350 -0.008 0.000 0.196 135 E C 1.534 178.126 176.600 -0.013 0.000 0.922 135 E CA 0.424 56.819 56.400 -0.009 0.000 0.924 135 E CB 0.898 30.593 29.700 -0.008 0.000 0.911 135 E HN 0.354 nan 8.360 nan 0.000 0.478 136 I N 0.930 121.489 120.570 -0.019 0.000 4.318 136 I HA -0.459 3.706 4.170 -0.008 0.000 0.080 136 I C 0.982 177.087 176.117 -0.019 0.000 0.575 136 I CA 2.204 63.490 61.300 -0.023 0.000 1.064 136 I CB -1.885 36.102 38.000 -0.021 0.000 0.950 136 I HN 0.221 nan 8.210 nan 0.000 0.178 137 D N 0.778 121.170 120.400 -0.014 0.000 2.271 137 D HA 0.152 4.788 4.640 -0.008 0.000 0.206 137 D C 2.222 178.516 176.300 -0.010 0.000 0.967 137 D CA 1.116 55.109 54.000 -0.011 0.000 0.867 137 D CB 0.000 40.795 40.800 -0.009 0.000 0.960 137 D HN 0.411 nan 8.370 nan 0.000 0.509 138 V N 0.987 120.895 119.914 -0.009 0.000 2.488 138 V HA -0.089 4.026 4.120 -0.008 0.000 0.246 138 V C 2.591 178.679 176.094 -0.009 0.000 1.046 138 V CA 0.696 62.992 62.300 -0.007 0.000 1.053 138 V CB -0.344 31.477 31.823 -0.005 0.000 0.679 138 V HN 0.132 nan 8.190 nan 0.000 0.458 139 L N -0.596 120.620 121.223 -0.013 0.000 2.012 139 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 139 L C 2.393 179.252 176.870 -0.018 0.000 1.073 139 L CA 1.831 56.660 54.840 -0.017 0.000 0.748 139 L CB -0.231 41.812 42.059 -0.026 0.000 0.891 139 L HN 0.290 nan 8.230 nan 0.000 0.431 140 L N -1.075 120.137 121.223 -0.019 0.000 2.156 140 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 140 L C 2.028 178.890 176.870 -0.013 0.000 1.095 140 L CA 0.784 55.613 54.840 -0.018 0.000 0.770 140 L CB -0.346 41.702 42.059 -0.018 0.000 0.914 140 L HN 0.303 nan 8.230 nan 0.000 0.439 141 D N -0.108 120.285 120.400 -0.010 0.000 2.144 141 D HA -0.167 4.468 4.640 -0.008 0.000 0.207 141 D C 1.780 178.076 176.300 -0.006 0.000 0.970 141 D CA 1.193 55.188 54.000 -0.008 0.000 0.853 141 D CB -0.034 40.762 40.800 -0.006 0.000 1.007 141 D HN 0.462 nan 8.370 nan 0.000 0.469 142 E N 0.626 120.822 120.200 -0.006 0.000 2.515 142 E HA 0.031 4.376 4.350 -0.008 0.000 0.201 142 E C 1.396 177.993 176.600 -0.005 0.000 1.071 142 E CA 0.516 56.913 56.400 -0.004 0.000 0.880 142 E CB 0.105 29.803 29.700 -0.002 0.000 0.828 142 E HN 0.116 nan 8.360 nan 0.000 0.540 143 A N 1.273 124.088 122.820 -0.008 0.000 1.956 143 A HA -0.049 4.267 4.320 -0.008 0.000 0.212 143 A C 1.588 179.168 177.584 -0.008 0.000 1.188 143 A CA 0.885 52.917 52.037 -0.009 0.000 0.675 143 A CB 0.093 19.085 19.000 -0.014 0.000 0.845 143 A HN 0.151 nan 8.150 nan 0.000 0.455 144 D N -0.214 120.181 120.400 -0.007 0.000 2.110 144 D HA -0.112 4.524 4.640 -0.008 0.000 0.202 144 D C 2.048 178.346 176.300 -0.005 0.000 0.975 144 D CA 1.121 55.117 54.000 -0.006 0.000 0.839 144 D CB -0.447 40.349 40.800 -0.006 0.000 0.996 144 D HN 0.423 nan 8.370 nan 0.000 0.464 145 R N 1.322 121.819 120.500 -0.004 0.000 2.133 145 R HA -0.212 4.123 4.340 -0.008 0.000 0.245 145 R C 1.928 178.228 176.300 -0.001 0.000 1.137 145 R CA 1.729 57.828 56.100 -0.002 0.000 0.947 145 R CB -0.027 30.272 30.300 -0.001 0.000 0.865 145 R HN 0.091 nan 8.270 nan 0.000 0.437 146 K N -0.255 120.144 120.400 -0.002 0.000 2.097 146 K HA -0.056 4.260 4.320 -0.008 0.000 0.205 146 K C 2.053 178.652 176.600 -0.002 0.000 1.050 146 K CA 0.904 57.190 56.287 -0.001 0.000 0.938 146 K CB 0.008 32.508 32.500 -0.000 0.000 0.718 146 K HN 0.269 nan 8.250 nan 0.000 0.442 147 I N 0.924 121.492 120.570 -0.004 0.000 2.761 147 I HA -0.114 4.051 4.170 -0.008 0.000 0.261 147 I C 1.815 177.929 176.117 -0.005 0.000 1.198 147 I CA 0.911 62.208 61.300 -0.005 0.000 1.482 147 I CB -0.209 37.787 38.000 -0.006 0.000 1.100 147 I HN 0.238 nan 8.210 nan 0.000 0.445 148 M N 0.024 119.622 119.600 -0.004 0.000 2.558 148 M HA 0.013 4.488 4.480 -0.008 0.000 0.255 148 M C 0.775 177.073 176.300 -0.003 0.000 1.113 148 M CA 0.669 55.967 55.300 -0.003 0.000 1.097 148 M CB -0.506 32.092 32.600 -0.003 0.000 1.426 148 M HN 0.138 nan 8.290 nan 0.000 0.488 184 T N 1.862 116.405 114.554 -0.017 0.000 2.613 184 T HA 0.573 4.918 4.350 -0.008 0.000 0.248 184 T C 0.871 175.573 174.700 0.002 0.000 1.107 184 T CA 1.010 63.107 62.100 -0.005 0.000 1.238 184 T CB -0.013 68.855 68.868 -0.001 0.000 0.899 184 T HN 1.403 nan 8.240 nan 0.000 0.400 185 G N 0.452 109.258 108.800 0.011 0.000 2.302 185 G HA2 0.362 4.318 3.960 -0.008 0.000 0.264 185 G HA3 0.362 4.318 3.960 -0.008 0.000 0.264 185 G C -1.975 172.945 174.900 0.034 0.000 1.335 185 G CA -0.571 44.540 45.100 0.017 0.000 0.982 185 G HN 0.749 nan 8.290 nan 0.000 0.473 186 I N 1.497 122.099 120.570 0.053 0.000 2.563 186 I HA 0.327 4.493 4.170 -0.008 0.000 0.285 186 I C -2.502 173.647 176.117 0.053 0.000 1.123 186 I CA -1.754 59.585 61.300 0.064 0.000 1.059 186 I CB 3.105 41.166 38.000 0.101 0.000 1.229 186 I HN 0.239 nan 8.210 nan 0.000 0.442 187 P HA 0.084 nan 4.420 nan 0.000 0.238 187 P C 1.099 178.355 177.300 -0.074 0.000 1.794 187 P CA -0.043 63.029 63.100 -0.048 0.000 1.088 187 P CB -0.128 31.542 31.700 -0.049 0.000 1.923 188 T N -0.328 114.209 114.554 -0.029 0.000 8.670 188 T HA -0.399 3.946 4.350 -0.008 0.000 0.394 188 T C 1.644 176.085 174.700 -0.432 0.000 1.374 188 T CA 2.249 64.282 62.100 -0.112 0.000 2.446 188 T CB -2.193 66.586 68.868 -0.147 0.000 2.961 188 T HN 0.598 nan 8.240 nan 0.000 1.274 189 G N 1.257 109.854 108.800 -0.337 0.000 2.480 189 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.246 189 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.246 189 G C 0.201 174.940 174.900 -0.268 0.000 1.073 189 G CA 0.359 45.213 45.100 -0.410 0.000 0.643 189 G HN 0.862 nan 8.290 nan 0.000 0.525 190 F N 2.580 122.559 119.950 0.048 0.000 2.368 190 F HA 0.403 4.925 4.527 -0.008 0.000 0.362 190 F C 2.011 177.828 175.800 0.028 0.000 1.137 190 F CA -0.224 57.812 58.000 0.060 0.000 1.161 190 F CB 0.974 40.037 39.000 0.104 0.000 1.265 190 F HN 0.032 nan 8.300 nan 0.000 0.530 191 T N 0.818 115.494 114.554 0.203 0.000 2.572 191 T HA -0.356 3.990 4.350 -0.008 0.000 0.258 191 T C 1.603 176.351 174.700 0.079 0.000 1.154 191 T CA 2.384 64.546 62.100 0.104 0.000 1.157 191 T CB -0.330 68.590 68.868 0.085 0.000 0.856 191 T HN 0.767 nan 8.240 nan 0.000 0.443 192 E N 0.971 121.225 120.200 0.090 0.000 2.478 192 E HA 0.174 4.520 4.350 -0.008 0.000 0.194 192 E C 2.101 178.728 176.600 0.045 0.000 1.045 192 E CA -0.005 56.427 56.400 0.053 0.000 0.868 192 E CB -0.236 29.488 29.700 0.041 0.000 0.885 192 E HN 0.368 nan 8.360 nan 0.000 0.505 193 L N 2.071 123.342 121.223 0.080 0.000 2.044 193 L HA -0.086 4.249 4.340 -0.008 0.000 0.205 193 L C 1.366 178.209 176.870 -0.046 0.000 1.075 193 L CA 2.003 56.870 54.840 0.044 0.000 0.747 193 L CB -0.345 41.798 42.059 0.140 0.000 0.903 193 L HN -0.100 nan 8.230 nan 0.000 0.435 194 D N -0.241 120.132 120.400 -0.045 0.000 2.149 194 D HA -0.216 4.419 4.640 -0.008 0.000 0.194 194 D C 2.259 178.517 176.300 -0.070 0.000 1.001 194 D CA 1.440 55.384 54.000 -0.092 0.000 0.849 194 D CB -0.138 40.630 40.800 -0.053 0.000 0.939 194 D HN 0.407 nan 8.370 nan 0.000 0.449 195 R N -0.184 120.297 120.500 -0.032 0.000 2.066 195 R HA 0.018 4.354 4.340 -0.008 0.000 0.232 195 R C 2.459 178.742 176.300 -0.029 0.000 1.131 195 R CA 0.861 56.948 56.100 -0.023 0.000 0.955 195 R CB -0.411 29.885 30.300 -0.005 0.000 0.851 195 R HN 0.278 nan 8.270 nan 0.000 0.432 196 M N 0.499 120.082 119.600 -0.029 0.000 2.374 196 M HA -0.105 4.370 4.480 -0.008 0.000 0.264 196 M C 1.848 178.124 176.300 -0.041 0.000 1.067 196 M CA 1.859 57.143 55.300 -0.026 0.000 1.103 196 M CB -0.135 32.455 32.600 -0.016 0.000 1.402 196 M HN 0.356 nan 8.290 nan 0.000 0.444 197 T N -5.212 109.295 114.554 -0.079 0.000 3.058 197 T HA 0.160 4.506 4.350 -0.008 0.000 0.247 197 T C 0.760 175.402 174.700 -0.097 0.000 0.987 197 T CA 0.407 62.444 62.100 -0.105 0.000 1.062 197 T CB 0.159 68.896 68.868 -0.218 0.000 1.048 197 T HN 0.237 nan 8.240 nan 0.000 0.468 198 S N 1.034 116.669 115.700 -0.108 0.000 3.884 198 S HA 0.259 4.724 4.470 -0.008 0.000 0.374 198 S C 0.797 175.347 174.600 -0.084 0.000 0.971 198 S CA 0.714 58.867 58.200 -0.077 0.000 1.152 198 S CB -2.064 61.112 63.200 -0.040 0.000 0.877 198 S HN 1.989 nan 8.310 nan 0.000 0.491 199 G N 0.117 108.823 108.800 -0.156 0.000 2.549 199 G HA2 0.315 4.270 3.960 -0.008 0.000 0.404 199 G HA3 0.315 4.270 3.960 -0.008 0.000 0.404 199 G C -0.572 174.126 174.900 -0.336 0.000 1.292 199 G CA -0.245 44.774 45.100 -0.135 0.000 0.935 199 G HN 1.526 nan 8.290 nan 0.000 0.512 200 F N -0.821 119.132 119.950 0.005 0.000 2.034 200 F HA -0.027 4.495 4.527 -0.008 0.000 0.245 200 F C 0.919 176.715 175.800 -0.007 0.000 1.038 200 F CA 1.077 59.074 58.000 -0.005 0.000 0.899 200 F CB -1.850 37.141 39.000 -0.015 0.000 1.264 200 F HN 1.064 nan 8.300 nan 0.000 0.754 201 Q N 1.057 120.967 119.800 0.183 0.000 2.683 201 Q HA 0.862 5.197 4.340 -0.008 0.000 0.302 201 Q C -0.952 175.090 176.000 0.070 0.000 1.042 201 Q CA -1.629 54.230 55.803 0.093 0.000 0.773 201 Q CB 2.108 30.882 28.738 0.060 0.000 1.508 201 Q HN 0.487 nan 8.270 nan 0.000 0.459 202 R N 0.278 120.803 120.500 0.042 0.000 2.198 202 R HA 0.476 4.812 4.340 -0.008 0.000 0.339 202 R C -0.663 175.647 176.300 0.017 0.000 1.020 202 R CA 0.009 56.125 56.100 0.026 0.000 0.864 202 R CB 0.943 31.255 30.300 0.019 0.000 1.105 202 R HN 0.832 nan 8.270 nan 0.000 0.463 203 S N 0.709 116.416 115.700 0.011 0.000 2.209 203 S HA -0.089 4.376 4.470 -0.008 0.000 0.254 203 S C -0.936 173.667 174.600 0.005 0.000 1.497 203 S CA 0.064 58.266 58.200 0.002 0.000 1.007 203 S CB -0.712 62.488 63.200 0.001 0.000 1.319 203 S HN 0.680 nan 8.310 nan 0.000 0.724 204 D N 1.362 121.771 120.400 0.015 0.000 2.163 204 D HA 0.586 5.222 4.640 -0.008 0.000 0.248 204 D C -0.323 175.977 176.300 -0.000 0.000 1.035 204 D CA -0.392 53.620 54.000 0.020 0.000 0.872 204 D CB 1.173 42.005 40.800 0.054 0.000 1.183 204 D HN 0.219 nan 8.370 nan 0.000 0.445 205 L N 2.722 123.941 121.223 -0.007 0.000 2.262 205 L HA 0.504 4.840 4.340 -0.008 0.000 0.288 205 L C -1.335 175.522 176.870 -0.022 0.000 1.035 205 L CA -0.255 54.569 54.840 -0.026 0.000 0.820 205 L CB 0.402 42.444 42.059 -0.028 0.000 1.204 205 L HN 0.293 nan 8.230 nan 0.000 0.424 206 I N 6.592 127.134 120.570 -0.048 0.000 2.330 206 I HA 0.393 4.559 4.170 -0.008 0.000 0.289 206 I C -0.183 175.904 176.117 -0.051 0.000 1.001 206 I CA -0.198 61.082 61.300 -0.034 0.000 1.193 206 I CB 1.455 39.410 38.000 -0.075 0.000 1.345 206 I HN 0.614 nan 8.210 nan 0.000 0.461 207 I N 7.510 128.056 120.570 -0.041 0.000 2.330 207 I HA 0.461 4.626 4.170 -0.008 0.000 0.289 207 I C -1.011 175.066 176.117 -0.067 0.000 1.001 207 I CA -0.616 60.655 61.300 -0.049 0.000 1.193 207 I CB 0.942 38.909 38.000 -0.055 0.000 1.345 207 I HN 0.227 nan 8.210 nan 0.000 0.461 208 V N 8.038 127.946 119.914 -0.009 0.000 2.347 208 V HA 0.671 4.786 4.120 -0.008 0.000 0.280 208 V C 0.354 176.459 176.094 0.019 0.000 1.021 208 V CA -0.376 61.935 62.300 0.018 0.000 0.847 208 V CB 0.971 32.911 31.823 0.196 0.000 0.990 208 V HN 0.826 nan 8.190 nan 0.000 0.444 209 A N 4.294 127.097 122.820 -0.029 0.000 2.355 209 A HA 1.035 5.350 4.320 -0.008 0.000 0.324 209 A C -0.209 177.504 177.584 0.215 0.000 1.117 209 A CA -0.184 51.915 52.037 0.103 0.000 0.785 209 A CB 1.762 20.852 19.000 0.150 0.000 1.254 209 A HN 1.589 nan 8.150 nan 0.000 0.453 210 A N 1.842 124.757 122.820 0.158 0.000 2.582 210 A HA 0.640 4.955 4.320 -0.008 0.000 0.297 210 A C -0.419 177.203 177.584 0.063 0.000 1.059 210 A CA -0.813 51.297 52.037 0.122 0.000 0.705 210 A CB 0.857 19.901 19.000 0.073 0.000 1.279 210 A HN 0.812 nan 8.150 nan 0.000 0.404 211 R N 0.787 121.316 120.500 0.048 0.000 2.784 211 R HA 0.240 4.575 4.340 -0.008 0.000 0.266 211 R C -2.355 173.936 176.300 -0.015 0.000 1.044 211 R CA -1.006 55.103 56.100 0.016 0.000 1.151 211 R CB -0.300 30.008 30.300 0.014 0.000 1.037 211 R HN 0.421 nan 8.270 nan 0.000 0.478 212 P HA -0.078 nan 4.420 nan 0.000 0.261 212 P C -0.440 176.835 177.300 -0.041 0.000 1.173 212 P CA 0.773 63.843 63.100 -0.051 0.000 0.760 212 P CB 0.362 32.039 31.700 -0.037 0.000 0.783 213 S N 0.417 116.090 115.700 -0.045 0.000 3.697 213 S HA -0.104 4.362 4.470 -0.008 0.000 0.388 213 S C 0.789 175.352 174.600 -0.062 0.000 0.941 213 S CA 0.579 58.756 58.200 -0.039 0.000 1.247 213 S CB -1.802 61.381 63.200 -0.030 0.000 0.904 213 S HN 0.406 nan 8.310 nan 0.000 0.518 214 V N -1.083 118.792 119.914 -0.065 0.000 3.572 214 V HA 0.516 4.631 4.120 -0.008 0.000 0.260 214 V C 1.589 177.600 176.094 -0.140 0.000 1.324 214 V CA 0.734 62.971 62.300 -0.105 0.000 1.068 214 V CB 0.903 32.691 31.823 -0.059 0.000 0.837 214 V HN 1.280 nan 8.190 nan 0.000 0.450 215 G N 1.498 110.278 108.800 -0.034 0.000 2.161 215 G HA2 -0.153 3.803 3.960 -0.008 0.000 0.140 215 G HA3 -0.153 3.803 3.960 -0.008 0.000 0.140 215 G C 0.673 175.734 174.900 0.269 0.000 1.040 215 G CA 0.286 45.437 45.100 0.085 0.000 0.735 215 G HN 0.529 nan 8.290 nan 0.000 0.496 216 K N -0.488 120.005 120.400 0.155 0.000 2.097 216 K HA -0.001 4.315 4.320 -0.008 0.000 0.206 216 K C 2.122 178.865 176.600 0.240 0.000 1.049 216 K CA 2.120 58.520 56.287 0.189 0.000 0.933 216 K CB -0.536 32.023 32.500 0.099 0.000 0.717 216 K HN 0.192 nan 8.250 nan 0.000 0.442 217 T N 1.329 115.991 114.554 0.180 0.000 2.639 217 T HA -0.066 4.279 4.350 -0.008 0.000 0.261 217 T C 2.240 177.084 174.700 0.240 0.000 1.053 217 T CA 1.371 63.574 62.100 0.171 0.000 1.158 217 T CB -0.629 68.312 68.868 0.121 0.000 0.863 217 T HN 0.419 nan 8.240 nan 0.000 0.413 218 A N 1.405 124.409 122.820 0.307 0.000 1.940 218 A HA -0.176 4.139 4.320 -0.008 0.000 0.221 218 A C 2.042 179.965 177.584 0.565 0.000 1.190 218 A CA 2.021 54.305 52.037 0.412 0.000 0.647 218 A CB -1.136 18.161 19.000 0.494 0.000 0.821 218 A HN 0.486 nan 8.150 nan 0.000 0.457 219 F N 0.825 121.048 119.950 0.455 0.000 2.102 219 F HA -0.003 4.519 4.527 -0.008 0.000 0.298 219 F C 2.525 178.440 175.800 0.191 0.000 1.105 219 F CA 1.161 59.306 58.000 0.242 0.000 1.239 219 F CB -0.775 38.128 39.000 -0.160 0.000 0.991 219 F HN 0.253 nan 8.300 nan 0.000 0.474 220 A N 1.167 123.959 122.820 -0.046 0.000 1.883 220 A HA -0.156 4.160 4.320 -0.008 0.000 0.217 220 A C 2.403 179.933 177.584 -0.091 0.000 1.186 220 A CA 1.882 53.811 52.037 -0.181 0.000 0.624 220 A CB -1.309 17.676 19.000 -0.025 0.000 0.822 220 A HN 0.510 nan 8.150 nan 0.000 0.444 221 L N -0.239 121.008 121.223 0.040 0.000 2.013 221 L HA -0.280 4.055 4.340 -0.008 0.000 0.212 221 L C 2.354 179.256 176.870 0.052 0.000 1.073 221 L CA 2.046 56.921 54.840 0.058 0.000 0.753 221 L CB -0.917 41.207 42.059 0.107 0.000 0.890 221 L HN 0.569 nan 8.230 nan 0.000 0.432 222 N N -0.029 118.744 118.700 0.121 0.000 2.223 222 N HA -0.150 4.585 4.740 -0.008 0.000 0.185 222 N C 1.905 177.409 175.510 -0.009 0.000 1.016 222 N CA 0.942 54.083 53.050 0.150 0.000 0.863 222 N CB -0.031 38.705 38.487 0.416 0.000 0.983 222 N HN 0.328 nan 8.380 nan 0.000 0.429 223 I N 1.636 122.140 120.570 -0.109 0.000 2.113 223 I HA -0.240 3.926 4.170 -0.008 0.000 0.238 223 I C 2.641 178.688 176.117 -0.117 0.000 1.070 223 I CA 0.904 62.094 61.300 -0.183 0.000 1.332 223 I CB -0.461 37.387 38.000 -0.253 0.000 1.044 223 I HN 0.081 nan 8.210 nan 0.000 0.402 224 A N -0.059 122.705 122.820 -0.094 0.000 1.958 224 A HA -0.338 3.978 4.320 -0.008 0.000 0.221 224 A C 2.313 179.872 177.584 -0.042 0.000 1.178 224 A CA 2.254 54.257 52.037 -0.057 0.000 0.642 224 A CB -0.821 18.156 19.000 -0.037 0.000 0.816 224 A HN 0.562 nan 8.150 nan 0.000 0.453 225 Q N -0.579 119.201 119.800 -0.034 0.000 2.020 225 Q HA -0.190 4.146 4.340 -0.008 0.000 0.198 225 Q C 1.941 177.916 176.000 -0.043 0.000 0.974 225 Q CA 1.761 57.549 55.803 -0.025 0.000 0.829 225 Q CB -0.174 28.566 28.738 0.003 0.000 0.894 225 Q HN 0.856 nan 8.270 nan 0.000 0.433 226 N N -0.653 118.001 118.700 -0.076 0.000 2.166 226 N HA -0.156 4.579 4.740 -0.008 0.000 0.186 226 N C 1.762 177.227 175.510 -0.076 0.000 1.019 226 N CA 1.391 54.380 53.050 -0.101 0.000 0.856 226 N CB 0.022 38.384 38.487 -0.208 0.000 0.993 226 N HN 0.016 nan 8.380 nan 0.000 0.426 227 V N 1.128 121.002 119.914 -0.066 0.000 2.295 227 V HA -0.226 3.889 4.120 -0.008 0.000 0.246 227 V C 2.349 178.429 176.094 -0.023 0.000 1.049 227 V CA 2.010 64.288 62.300 -0.036 0.000 1.024 227 V CB -0.957 30.853 31.823 -0.021 0.000 0.648 227 V HN 0.383 nan 8.190 nan 0.000 0.447 228 A N 0.838 123.643 122.820 -0.025 0.000 1.872 228 A HA -0.184 4.131 4.320 -0.008 0.000 0.214 228 A C 2.486 180.056 177.584 -0.023 0.000 1.187 228 A CA 2.386 54.411 52.037 -0.019 0.000 0.614 228 A CB -0.972 18.012 19.000 -0.027 0.000 0.826 228 A HN 0.620 nan 8.150 nan 0.000 0.442 229 T N -2.398 112.140 114.554 -0.027 0.000 2.942 229 T HA 0.020 4.366 4.350 -0.008 0.000 0.265 229 T C 1.729 176.416 174.700 -0.022 0.000 1.062 229 T CA 1.508 63.594 62.100 -0.024 0.000 1.139 229 T CB -0.098 68.756 68.868 -0.023 0.000 0.883 229 T HN 0.480 nan 8.240 nan 0.000 0.468 230 K N 0.007 120.391 120.400 -0.026 0.000 2.276 230 K HA 0.199 4.514 4.320 -0.008 0.000 0.198 230 K C 2.312 178.901 176.600 -0.018 0.000 1.052 230 K CA 0.605 56.877 56.287 -0.024 0.000 0.984 230 K CB 0.174 32.653 32.500 -0.035 0.000 0.836 230 K HN 0.282 nan 8.250 nan 0.000 0.490 231 T N -0.112 114.433 114.554 -0.016 0.000 3.397 231 T HA 0.037 4.382 4.350 -0.008 0.000 0.197 231 T C 0.175 174.873 174.700 -0.003 0.000 0.837 231 T CA 0.682 62.777 62.100 -0.009 0.000 2.001 231 T CB 0.091 68.956 68.868 -0.005 0.000 1.845 231 T HN 0.108 nan 8.240 nan 0.000 0.444 232 N N 0.748 119.449 118.700 0.002 0.000 3.823 232 N HA 0.023 4.759 4.740 -0.008 0.000 0.111 232 N C -1.677 173.842 175.510 0.016 0.000 0.846 232 N CA -0.038 53.016 53.050 0.008 0.000 3.266 232 N CB -0.326 38.164 38.487 0.006 0.000 1.223 232 N HN 0.462 nan 8.380 nan 0.000 0.813 233 E N 0.176 120.388 120.200 0.020 0.000 2.263 233 E HA 0.445 4.790 4.350 -0.008 0.000 0.268 233 E C -0.908 175.719 176.600 0.045 0.000 0.884 233 E CA -0.603 55.814 56.400 0.028 0.000 0.766 233 E CB 0.692 30.404 29.700 0.020 0.000 1.196 233 E HN 0.147 nan 8.360 nan 0.000 0.416 234 N N 2.030 120.774 118.700 0.074 0.000 2.492 234 N HA 0.190 4.925 4.740 -0.008 0.000 0.260 234 N C -0.478 175.094 175.510 0.105 0.000 1.215 234 N CA -0.039 53.095 53.050 0.140 0.000 0.923 234 N CB 1.203 39.820 38.487 0.218 0.000 1.092 234 N HN 0.316 nan 8.380 nan 0.000 0.448 235 V N -1.703 118.287 119.914 0.127 0.000 2.628 235 V HA 0.883 4.999 4.120 -0.008 0.000 0.306 235 V C -0.311 175.851 176.094 0.113 0.000 1.045 235 V CA -1.171 61.175 62.300 0.078 0.000 0.905 235 V CB 1.398 33.236 31.823 0.025 0.000 0.997 235 V HN 0.683 nan 8.190 nan 0.000 0.436 236 A N 6.060 128.913 122.820 0.055 0.000 2.273 236 A HA 0.846 5.162 4.320 -0.008 0.000 0.315 236 A C -0.477 177.082 177.584 -0.043 0.000 1.256 236 A CA -0.602 51.431 52.037 -0.006 0.000 0.851 236 A CB 0.323 19.306 19.000 -0.029 0.000 1.172 236 A HN 0.908 nan 8.150 nan 0.000 0.508 237 I N 2.328 122.823 120.570 -0.124 0.000 2.336 237 I HA 0.357 4.523 4.170 -0.008 0.000 0.292 237 I C -1.085 174.891 176.117 -0.235 0.000 0.991 237 I CA -0.282 60.974 61.300 -0.073 0.000 1.227 237 I CB 1.306 39.289 38.000 -0.027 0.000 1.366 237 I HN 0.553 nan 8.210 nan 0.000 0.466 238 F N 3.893 123.856 119.950 0.021 0.000 2.411 238 F HA 0.243 4.765 4.527 -0.008 0.000 0.352 238 F C 0.829 176.649 175.800 0.033 0.000 1.123 238 F CA -0.471 57.542 58.000 0.021 0.000 1.044 238 F CB 1.683 40.687 39.000 0.007 0.000 1.135 238 F HN 0.429 nan 8.300 nan 0.000 0.461 239 S N 4.148 119.943 115.700 0.159 0.000 2.457 239 S HA 0.249 4.715 4.470 -0.008 0.000 0.237 239 S C 1.184 175.860 174.600 0.127 0.000 1.213 239 S CA -0.496 57.782 58.200 0.131 0.000 1.218 239 S CB -0.507 62.744 63.200 0.085 0.000 0.922 239 S HN 0.703 nan 8.310 nan 0.000 0.488 240 L N 0.281 121.584 121.223 0.132 0.000 2.149 240 L HA -0.295 4.040 4.340 -0.008 0.000 0.223 240 L C 2.750 179.672 176.870 0.086 0.000 1.089 240 L CA 2.465 57.355 54.840 0.084 0.000 0.800 240 L CB -0.734 41.335 42.059 0.017 0.000 0.897 240 L HN 0.627 nan 8.230 nan 0.000 0.443 241 E N 0.549 120.837 120.200 0.145 0.000 2.011 241 E HA -0.123 4.222 4.350 -0.008 0.000 0.191 241 E C 1.144 177.813 176.600 0.115 0.000 0.980 241 E CA 0.563 57.064 56.400 0.169 0.000 0.814 241 E CB 0.043 29.921 29.700 0.296 0.000 0.775 241 E HN 0.421 nan 8.360 nan 0.000 0.454 242 M N 1.140 120.805 119.600 0.109 0.000 2.274 242 M HA 0.294 4.769 4.480 -0.008 0.000 0.344 242 M C 0.040 176.376 176.300 0.061 0.000 1.161 242 M CA -0.713 54.633 55.300 0.077 0.000 1.126 242 M CB 1.565 34.208 32.600 0.072 0.000 1.522 242 M HN -0.089 nan 8.290 nan 0.000 0.461 243 S N 2.338 118.066 115.700 0.046 0.000 2.569 243 S HA 0.307 4.772 4.470 -0.008 0.000 0.274 243 S C 1.156 175.773 174.600 0.028 0.000 1.353 243 S CA -0.328 57.892 58.200 0.034 0.000 1.023 243 S CB 0.743 63.959 63.200 0.027 0.000 0.876 243 S HN 0.901 nan 8.310 nan 0.000 0.540 244 A N 0.927 123.759 122.820 0.019 0.000 2.019 244 A HA -0.102 4.213 4.320 -0.008 0.000 0.219 244 A C 2.113 179.700 177.584 0.006 0.000 1.164 244 A CA 1.474 53.516 52.037 0.009 0.000 0.644 244 A CB -0.684 18.316 19.000 0.000 0.000 0.805 244 A HN 0.851 nan 8.150 nan 0.000 0.449 245 Q N -1.588 118.217 119.800 0.008 0.000 2.392 245 Q HA 0.059 4.394 4.340 -0.008 0.000 0.219 245 Q C 2.037 178.041 176.000 0.007 0.000 0.895 245 Q CA 0.658 56.464 55.803 0.004 0.000 0.929 245 Q CB 0.129 28.869 28.738 0.003 0.000 1.077 245 Q HN 0.808 nan 8.270 nan 0.000 0.532 246 Q N 0.575 120.383 119.800 0.014 0.000 2.230 246 Q HA -0.105 4.230 4.340 -0.008 0.000 0.202 246 Q C 1.837 177.850 176.000 0.022 0.000 0.963 246 Q CA 0.719 56.532 55.803 0.017 0.000 0.866 246 Q CB 0.142 28.893 28.738 0.022 0.000 0.931 246 Q HN 0.460 nan 8.270 nan 0.000 0.452 247 L N -0.028 121.210 121.223 0.025 0.000 2.072 247 L HA -0.117 4.218 4.340 -0.008 0.000 0.205 247 L C 2.139 179.022 176.870 0.022 0.000 1.079 247 L CA 0.689 55.547 54.840 0.030 0.000 0.752 247 L CB -0.071 42.006 42.059 0.030 0.000 0.906 247 L HN 0.054 nan 8.230 nan 0.000 0.436 248 V N 0.461 120.381 119.914 0.010 0.000 2.343 248 V HA -0.330 3.785 4.120 -0.008 0.000 0.247 248 V C 2.466 178.565 176.094 0.008 0.000 1.051 248 V CA 2.334 64.636 62.300 0.004 0.000 1.036 248 V CB -0.568 31.252 31.823 -0.006 0.000 0.654 248 V HN 0.504 nan 8.190 nan 0.000 0.451 249 M N -0.519 119.085 119.600 0.007 0.000 2.117 249 M HA -0.153 4.322 4.480 -0.008 0.000 0.262 249 M C 2.294 178.603 176.300 0.016 0.000 1.065 249 M CA 1.767 57.069 55.300 0.004 0.000 1.114 249 M CB -0.711 31.885 32.600 -0.006 0.000 1.361 249 M HN 0.055 nan 8.290 nan 0.000 0.408 250 R N 1.068 121.583 120.500 0.025 0.000 2.249 250 R HA -0.097 4.238 4.340 -0.008 0.000 0.230 250 R C 1.972 178.304 176.300 0.054 0.000 1.121 250 R CA 1.524 57.650 56.100 0.042 0.000 0.997 250 R CB -0.332 30.002 30.300 0.056 0.000 0.867 250 R HN 0.628 nan 8.270 nan 0.000 0.465 251 M N -2.712 116.913 119.600 0.043 0.000 2.306 251 M HA 0.177 4.653 4.480 -0.008 0.000 0.292 251 M C 1.037 177.356 176.300 0.032 0.000 1.018 251 M CA 0.499 55.826 55.300 0.045 0.000 1.007 251 M CB 0.482 33.105 32.600 0.039 0.000 1.510 251 M HN -0.050 nan 8.290 nan 0.000 0.537 252 L N 0.408 121.646 121.223 0.024 0.000 2.068 252 L HA -0.061 4.274 4.340 -0.008 0.000 0.204 252 L C 2.431 179.322 176.870 0.036 0.000 1.076 252 L CA 1.059 55.912 54.840 0.021 0.000 0.753 252 L CB -0.422 41.643 42.059 0.010 0.000 0.910 252 L HN 0.533 nan 8.230 nan 0.000 0.439 253 C N 0.015 119.340 119.300 0.041 0.000 2.413 253 C HA -0.167 4.288 4.460 -0.008 0.000 0.276 253 C C 2.859 177.916 174.990 0.111 0.000 1.236 253 C CA 0.758 59.819 59.018 0.072 0.000 1.735 253 C CB -1.173 26.589 27.740 0.037 0.000 2.031 253 C HN 0.597 nan 8.230 nan 0.000 0.474 254 A N -0.463 122.405 122.820 0.079 0.000 2.248 254 A HA 0.001 4.316 4.320 -0.008 0.000 0.210 254 A C 1.170 178.783 177.584 0.049 0.000 1.174 254 A CA 1.177 53.260 52.037 0.078 0.000 0.750 254 A CB -0.277 18.778 19.000 0.091 0.000 0.780 254 A HN 0.778 nan 8.150 nan 0.000 0.478 255 E N -2.075 118.146 120.200 0.036 0.000 3.010 255 E HA 0.482 4.827 4.350 -0.008 0.000 0.199 255 E C 1.293 177.884 176.600 -0.015 0.000 0.698 255 E CA -0.072 56.330 56.400 0.004 0.000 1.360 255 E CB 0.130 29.834 29.700 0.008 0.000 1.860 255 E HN 0.183 nan 8.360 nan 0.000 0.376 256 G N 1.317 110.109 108.800 -0.013 0.000 3.156 256 G HA2 -0.362 3.594 3.960 -0.008 0.000 0.352 256 G HA3 -0.362 3.594 3.960 -0.008 0.000 0.352 256 G C -0.144 174.719 174.900 -0.061 0.000 0.772 256 G CA 1.299 46.386 45.100 -0.022 0.000 0.650 256 G HN 0.581 nan 8.290 nan 0.000 0.646 257 N N -1.220 117.382 118.700 -0.164 0.000 2.652 257 N HA -0.167 4.569 4.740 -0.008 0.000 0.281 257 N C -0.006 175.652 175.510 0.247 0.000 1.084 257 N CA 1.444 54.171 53.050 -0.539 0.000 0.775 257 N CB -0.868 36.986 38.487 -1.055 0.000 0.923 257 N HN 0.658 nan 8.380 nan 0.000 0.558 258 I N 0.067 120.941 120.570 0.507 0.000 2.530 258 I HA 0.510 4.676 4.170 -0.008 0.000 0.297 258 I C 0.434 176.609 176.117 0.097 0.000 1.011 258 I CA -1.025 60.462 61.300 0.312 0.000 1.107 258 I CB 2.044 40.107 38.000 0.105 0.000 1.285 258 I HN 0.336 nan 8.210 nan 0.000 0.436 259 N N 4.542 123.187 118.700 -0.092 0.000 4.065 259 N HA -0.037 4.698 4.740 -0.008 0.000 0.260 259 N C -0.895 174.428 175.510 -0.312 0.000 1.920 259 N CA 0.671 53.605 53.050 -0.193 0.000 2.266 259 N CB -0.593 37.812 38.487 -0.137 0.000 0.808 259 N HN 0.895 nan 8.380 nan 0.000 0.530 260 A N 3.398 126.087 122.820 -0.218 0.000 2.334 260 A HA 0.209 4.524 4.320 -0.008 0.000 0.184 260 A C 1.362 178.872 177.584 -0.122 0.000 1.594 260 A CA 0.781 52.710 52.037 -0.181 0.000 1.162 260 A CB -0.086 18.806 19.000 -0.180 0.000 1.426 260 A HN 0.470 nan 8.150 nan 0.000 0.494 261 Q N 0.522 120.254 119.800 -0.113 0.000 2.234 261 Q HA -0.071 4.264 4.340 -0.008 0.000 0.206 261 Q C 0.767 176.712 176.000 -0.091 0.000 0.980 261 Q CA 1.563 57.311 55.803 -0.092 0.000 0.869 261 Q CB 0.045 28.733 28.738 -0.085 0.000 0.912 261 Q HN 0.658 nan 8.270 nan 0.000 0.436 262 N N -1.900 116.740 118.700 -0.099 0.000 2.509 262 N HA 0.097 4.833 4.740 -0.008 0.000 0.280 262 N C 0.045 175.483 175.510 -0.120 0.000 1.306 262 N CA -0.426 52.559 53.050 -0.108 0.000 0.782 262 N CB 0.826 39.257 38.487 -0.093 0.000 1.493 262 N HN -0.127 nan 8.380 nan 0.000 0.498 263 L N 1.926 123.077 121.223 -0.120 0.000 2.042 263 L HA 0.003 4.338 4.340 -0.008 0.000 0.210 263 L C 2.297 179.108 176.870 -0.099 0.000 1.076 263 L CA 1.629 56.392 54.840 -0.127 0.000 0.749 263 L CB -0.768 41.230 42.059 -0.101 0.000 0.893 263 L HN 0.585 nan 8.230 nan 0.000 0.432 264 R N -1.154 119.301 120.500 -0.075 0.000 2.096 264 R HA -0.139 4.197 4.340 -0.008 0.000 0.229 264 R C 1.331 177.597 176.300 -0.056 0.000 1.134 264 R CA 1.681 57.747 56.100 -0.056 0.000 0.917 264 R CB -1.122 29.150 30.300 -0.046 0.000 0.832 264 R HN 0.238 nan 8.270 nan 0.000 0.430 265 T N 0.609 115.128 114.554 -0.060 0.000 4.578 265 T HA 0.208 4.554 4.350 -0.008 0.000 0.236 265 T C 0.965 175.627 174.700 -0.062 0.000 1.038 265 T CA 0.442 62.510 62.100 -0.053 0.000 1.067 265 T CB -1.008 67.832 68.868 -0.047 0.000 1.390 265 T HN 0.540 nan 8.240 nan 0.000 1.076 266 G N 3.876 112.638 108.800 -0.063 0.000 2.686 266 G HA2 -0.330 3.626 3.960 -0.008 0.000 0.329 266 G HA3 -0.330 3.626 3.960 -0.008 0.000 0.329 266 G C -0.022 174.817 174.900 -0.102 0.000 1.187 266 G CA 0.577 45.638 45.100 -0.065 0.000 0.965 266 G HN 0.722 nan 8.290 nan 0.000 0.549 267 K N 0.788 121.141 120.400 -0.079 0.000 2.237 267 K HA 0.705 5.020 4.320 -0.008 0.000 0.270 267 K C 0.398 176.913 176.600 -0.141 0.000 1.015 267 K CA 0.028 56.259 56.287 -0.093 0.000 0.949 267 K CB 0.745 33.234 32.500 -0.019 0.000 0.976 267 K HN 0.495 nan 8.250 nan 0.000 0.472 268 L N 0.439 121.530 121.223 -0.220 0.000 2.279 268 L HA 0.563 4.898 4.340 -0.008 0.000 0.262 268 L C 0.211 177.020 176.870 -0.102 0.000 1.019 268 L CA -1.214 53.477 54.840 -0.248 0.000 0.823 268 L CB 1.863 43.611 42.059 -0.518 0.000 1.358 268 L HN 0.664 nan 8.230 nan 0.000 0.432 269 T N -2.904 111.623 114.554 -0.046 0.000 2.874 269 T HA 0.257 4.602 4.350 -0.008 0.000 0.281 269 T C -1.946 172.846 174.700 0.154 0.000 0.994 269 T CA -1.698 60.434 62.100 0.053 0.000 1.015 269 T CB 0.969 69.858 68.868 0.034 0.000 1.028 269 T HN 0.447 nan 8.240 nan 0.000 0.523 270 P HA -0.010 nan 4.420 nan 0.000 0.226 270 P C 1.225 178.618 177.300 0.156 0.000 1.146 270 P CA 1.307 64.530 63.100 0.204 0.000 0.773 270 P CB -0.264 31.507 31.700 0.119 0.000 0.772 271 E N 0.688 120.953 120.200 0.109 0.000 2.122 271 E HA -0.125 4.220 4.350 -0.008 0.000 0.190 271 E C 1.664 178.314 176.600 0.083 0.000 0.977 271 E CA 1.009 57.458 56.400 0.083 0.000 0.820 271 E CB -1.087 28.647 29.700 0.057 0.000 0.770 271 E HN 0.240 nan 8.360 nan 0.000 0.462 272 D N -0.656 119.779 120.400 0.059 0.000 2.103 272 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 272 D C 1.855 178.188 176.300 0.056 0.000 0.978 272 D CA 0.823 54.829 54.000 0.010 0.000 0.829 272 D CB -0.459 40.282 40.800 -0.098 0.000 0.981 272 D HN 0.649 nan 8.370 nan 0.000 0.464 273 W N 1.468 122.775 121.300 0.012 0.000 2.317 273 W HA -0.135 4.520 4.660 -0.008 0.000 0.318 273 W C 2.308 178.831 176.519 0.007 0.000 1.227 273 W CA 1.281 58.630 57.345 0.008 0.000 1.269 273 W CB -0.420 29.043 29.460 0.005 0.000 1.155 273 W HN 0.037 nan 8.180 nan 0.000 0.484 274 G N -0.626 108.346 108.800 0.286 0.000 3.094 274 G HA2 -0.090 3.866 3.960 -0.008 0.000 0.208 274 G HA3 -0.090 3.866 3.960 -0.008 0.000 0.208 274 G C 1.070 176.038 174.900 0.113 0.000 1.189 274 G CA 0.440 45.633 45.100 0.155 0.000 0.856 274 G HN 0.208 nan 8.290 nan 0.000 0.510 275 K N -1.239 119.234 120.400 0.122 0.000 2.418 275 K HA 0.244 4.560 4.320 -0.008 0.000 0.208 275 K C 2.023 178.663 176.600 0.068 0.000 1.261 275 K CA -0.445 55.887 56.287 0.075 0.000 0.874 275 K CB -0.118 32.421 32.500 0.064 0.000 1.451 275 K HN 0.096 nan 8.250 nan 0.000 0.466 276 L N 2.009 123.277 121.223 0.074 0.000 2.064 276 L HA -0.276 4.059 4.340 -0.008 0.000 0.216 276 L C 2.321 179.242 176.870 0.085 0.000 1.077 276 L CA 2.300 57.179 54.840 0.065 0.000 0.766 276 L CB -0.901 41.189 42.059 0.052 0.000 0.890 276 L HN 0.343 nan 8.230 nan 0.000 0.435 277 T N -1.606 113.021 114.554 0.122 0.000 2.737 277 T HA -0.254 4.091 4.350 -0.008 0.000 0.269 277 T C 1.811 176.545 174.700 0.056 0.000 1.040 277 T CA 2.064 64.223 62.100 0.098 0.000 1.142 277 T CB -0.085 68.842 68.868 0.099 0.000 0.861 277 T HN 0.387 nan 8.240 nan 0.000 0.456 278 M N 0.407 120.036 119.600 0.047 0.000 2.193 278 M HA 0.179 4.655 4.480 -0.008 0.000 0.265 278 M C 2.900 179.212 176.300 0.021 0.000 1.071 278 M CA 1.384 56.700 55.300 0.027 0.000 1.140 278 M CB -0.818 31.795 32.600 0.021 0.000 1.369 278 M HN 0.348 nan 8.290 nan 0.000 0.423 279 A N 1.038 123.873 122.820 0.025 0.000 1.883 279 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 279 A C 2.248 179.841 177.584 0.015 0.000 1.186 279 A CA 1.753 53.800 52.037 0.017 0.000 0.624 279 A CB -0.705 18.308 19.000 0.021 0.000 0.822 279 A HN 0.450 nan 8.150 nan 0.000 0.444 280 M N -0.868 118.747 119.600 0.024 0.000 2.086 280 M HA -0.125 4.350 4.480 -0.008 0.000 0.261 280 M C 2.367 178.673 176.300 0.010 0.000 1.067 280 M CA 1.545 56.857 55.300 0.020 0.000 1.116 280 M CB -0.708 31.913 32.600 0.036 0.000 1.348 280 M HN 0.540 nan 8.290 nan 0.000 0.407 281 G N 0.043 108.851 108.800 0.014 0.000 2.440 281 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.218 281 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.218 281 G C 1.621 176.520 174.900 -0.002 0.000 1.154 281 G CA 1.380 46.483 45.100 0.006 0.000 0.767 281 G HN 0.577 nan 8.290 nan 0.000 0.552 282 S N 0.106 115.806 115.700 -0.001 0.000 2.387 282 S HA 0.076 4.541 4.470 -0.008 0.000 0.226 282 S C 2.173 176.764 174.600 -0.014 0.000 1.026 282 S CA 0.934 59.129 58.200 -0.007 0.000 0.972 282 S CB -0.254 62.943 63.200 -0.005 0.000 0.814 282 S HN 0.124 nan 8.310 nan 0.000 0.477 283 L N 1.721 122.936 121.223 -0.014 0.000 2.395 283 L HA 0.239 4.574 4.340 -0.008 0.000 0.218 283 L C 2.601 179.449 176.870 -0.036 0.000 1.130 283 L CA 0.836 55.662 54.840 -0.023 0.000 0.826 283 L CB -0.708 41.341 42.059 -0.017 0.000 0.941 283 L HN 0.392 nan 8.230 nan 0.000 0.451 284 S N -0.106 115.578 115.700 -0.028 0.000 2.368 284 S HA -0.143 4.323 4.470 -0.008 0.000 0.225 284 S C 1.641 176.213 174.600 -0.047 0.000 1.030 284 S CA 1.585 59.764 58.200 -0.035 0.000 0.999 284 S CB -0.206 62.982 63.200 -0.020 0.000 0.844 284 S HN 0.610 nan 8.310 nan 0.000 0.459 285 N N 1.358 120.035 118.700 -0.037 0.000 2.412 285 N HA 0.206 4.941 4.740 -0.008 0.000 0.184 285 N C 0.494 175.976 175.510 -0.047 0.000 1.101 285 N CA 0.449 53.476 53.050 -0.037 0.000 0.881 285 N CB -0.287 38.187 38.487 -0.023 0.000 0.969 285 N HN 0.404 nan 8.380 nan 0.000 0.459 286 A N 0.419 123.206 122.820 -0.055 0.000 2.409 286 A HA 0.450 4.766 4.320 -0.008 0.000 0.246 286 A C 1.237 178.765 177.584 -0.093 0.000 1.099 286 A CA 0.291 52.293 52.037 -0.059 0.000 0.789 286 A CB -0.012 18.955 19.000 -0.055 0.000 1.053 286 A HN 0.223 nan 8.150 nan 0.000 0.503 287 G N 0.125 108.883 108.800 -0.070 0.000 3.949 287 G HA2 0.456 4.412 3.960 -0.008 0.000 0.295 287 G HA3 0.456 4.412 3.960 -0.008 0.000 0.295 287 G C -0.048 174.781 174.900 -0.119 0.000 1.286 287 G CA -0.253 44.802 45.100 -0.075 0.000 1.171 287 G HN 0.533 nan 8.290 nan 0.000 0.586 288 I N 0.552 120.990 120.570 -0.220 0.000 2.474 288 I HA 0.303 4.468 4.170 -0.008 0.000 0.287 288 I C -0.722 175.164 176.117 -0.385 0.000 1.048 288 I CA -0.602 60.592 61.300 -0.177 0.000 1.383 288 I CB 1.024 38.951 38.000 -0.121 0.000 1.412 288 I HN 0.106 nan 8.210 nan 0.000 0.531 289 Y N 6.394 126.645 120.300 -0.081 0.000 2.326 289 Y HA 0.540 5.086 4.550 -0.007 0.000 0.329 289 Y C -0.171 175.630 175.900 -0.166 0.000 0.973 289 Y CA -0.587 57.447 58.100 -0.110 0.000 1.162 289 Y CB 1.193 39.584 38.460 -0.116 0.000 1.147 289 Y HN 0.305 nan 8.280 nan 0.000 0.456 290 I N 2.797 123.344 120.570 -0.038 0.000 2.437 290 I HA 0.385 4.550 4.170 -0.008 0.000 0.298 290 I C -0.794 175.239 176.117 -0.139 0.000 0.984 290 I CA -0.539 60.701 61.300 -0.100 0.000 1.214 290 I CB 1.765 39.728 38.000 -0.060 0.000 1.365 290 I HN 0.527 nan 8.210 nan 0.000 0.469 291 D N 3.500 123.768 120.400 -0.220 0.000 2.686 291 D HA 0.212 4.848 4.640 -0.008 0.000 0.249 291 D C -0.418 175.859 176.300 -0.038 0.000 1.260 291 D CA -0.504 53.401 54.000 -0.158 0.000 0.910 291 D CB 1.186 41.815 40.800 -0.287 0.000 1.323 291 D HN 0.542 nan 8.370 nan 0.000 0.561 292 D N 1.759 122.164 120.400 0.008 0.000 2.368 292 D HA 0.034 4.669 4.640 -0.008 0.000 0.218 292 D C -0.216 176.118 176.300 0.057 0.000 1.112 292 D CA -0.191 53.834 54.000 0.041 0.000 0.834 292 D CB -0.435 40.382 40.800 0.029 0.000 0.953 292 D HN 0.220 nan 8.370 nan 0.000 0.505 293 T N 3.256 117.852 114.554 0.069 0.000 2.778 293 T HA 0.008 4.353 4.350 -0.008 0.000 0.282 293 T C -1.370 173.365 174.700 0.058 0.000 0.983 293 T CA -0.733 61.406 62.100 0.064 0.000 1.193 293 T CB 0.957 69.871 68.868 0.076 0.000 0.938 293 T HN -0.005 nan 8.240 nan 0.000 0.523 294 P HA -0.205 nan 4.420 nan 0.000 0.221 294 P C 0.276 177.587 177.300 0.019 0.000 1.107 294 P CA 1.544 64.661 63.100 0.028 0.000 0.986 294 P CB -0.005 31.707 31.700 0.019 0.000 0.774 295 S N -1.601 114.104 115.700 0.009 0.000 2.652 295 S HA 0.602 5.067 4.470 -0.008 0.000 0.273 295 S C -0.243 174.349 174.600 -0.013 0.000 1.172 295 S CA -0.970 57.221 58.200 -0.014 0.000 1.009 295 S CB 0.471 63.649 63.200 -0.036 0.000 1.094 295 S HN 0.237 nan 8.310 nan 0.000 0.471 296 I N -0.092 120.468 120.570 -0.017 0.000 2.648 296 I HA 0.711 4.877 4.170 -0.008 0.000 0.304 296 I C 0.041 176.124 176.117 -0.057 0.000 1.009 296 I CA -1.464 59.824 61.300 -0.021 0.000 1.114 296 I CB 1.643 39.647 38.000 0.007 0.000 1.293 296 I HN 0.683 nan 8.210 nan 0.000 0.449 297 R N 3.212 123.682 120.500 -0.051 0.000 2.615 297 R HA 0.363 4.698 4.340 -0.008 0.000 0.270 297 R C 0.506 176.752 176.300 -0.091 0.000 1.081 297 R CA -0.841 55.221 56.100 -0.063 0.000 1.154 297 R CB 0.773 31.047 30.300 -0.044 0.000 1.063 297 R HN 0.563 nan 8.270 nan 0.000 0.519 298 V N 1.129 120.983 119.914 -0.099 0.000 2.343 298 V HA -0.292 3.823 4.120 -0.008 0.000 0.247 298 V C 2.604 178.632 176.094 -0.110 0.000 1.051 298 V CA 2.387 64.610 62.300 -0.127 0.000 1.036 298 V CB -0.866 30.894 31.823 -0.106 0.000 0.654 298 V HN 1.036 nan 8.190 nan 0.000 0.451 299 S N -0.123 115.533 115.700 -0.073 0.000 2.440 299 S HA -0.275 4.190 4.470 -0.008 0.000 0.240 299 S C 1.567 176.139 174.600 -0.047 0.000 1.014 299 S CA 1.858 60.026 58.200 -0.054 0.000 0.980 299 S CB -0.484 62.694 63.200 -0.037 0.000 0.775 299 S HN 0.649 nan 8.310 nan 0.000 0.499 300 D N 1.073 121.442 120.400 -0.051 0.000 2.271 300 D HA 0.217 4.853 4.640 -0.008 0.000 0.206 300 D C 1.929 178.216 176.300 -0.022 0.000 0.967 300 D CA 0.588 54.575 54.000 -0.020 0.000 0.867 300 D CB -0.121 40.679 40.800 -0.001 0.000 0.960 300 D HN 0.448 nan 8.370 nan 0.000 0.509 301 I N 0.986 121.464 120.570 -0.153 0.000 2.226 301 I HA -0.212 3.953 4.170 -0.008 0.000 0.245 301 I C 2.633 178.678 176.117 -0.119 0.000 1.100 301 I CA 0.843 61.933 61.300 -0.350 0.000 1.374 301 I CB -0.168 37.408 38.000 -0.707 0.000 1.057 301 I HN -0.090 nan 8.210 nan 0.000 0.413 302 R N 1.349 121.787 120.500 -0.103 0.000 2.115 302 R HA -0.111 4.225 4.340 -0.008 0.000 0.230 302 R C 2.243 178.533 176.300 -0.016 0.000 1.111 302 R CA 1.347 57.414 56.100 -0.056 0.000 0.976 302 R CB -0.070 30.192 30.300 -0.063 0.000 0.870 302 R HN 0.325 nan 8.270 nan 0.000 0.445 303 A N 1.161 123.978 122.820 -0.005 0.000 1.874 303 A HA -0.061 4.255 4.320 -0.008 0.000 0.214 303 A C 1.925 179.524 177.584 0.024 0.000 1.189 303 A CA 1.089 53.130 52.037 0.006 0.000 0.615 303 A CB -0.156 18.846 19.000 0.004 0.000 0.830 303 A HN 0.283 nan 8.150 nan 0.000 0.443 304 K N -0.737 119.701 120.400 0.065 0.000 2.057 304 K HA -0.100 4.216 4.320 -0.008 0.000 0.206 304 K C 1.967 178.598 176.600 0.051 0.000 1.050 304 K CA 1.363 57.694 56.287 0.072 0.000 0.935 304 K CB -0.408 32.174 32.500 0.137 0.000 0.715 304 K HN 0.521 nan 8.250 nan 0.000 0.439 305 C N 0.566 119.927 119.300 0.103 0.000 2.435 305 C HA -0.028 4.427 4.460 -0.008 0.000 0.279 305 C C 2.612 177.601 174.990 -0.002 0.000 1.321 305 C CA 0.392 59.446 59.018 0.060 0.000 1.752 305 C CB -0.726 27.077 27.740 0.104 0.000 1.959 305 C HN 0.440 nan 8.230 nan 0.000 0.500 306 R N 0.647 121.146 120.500 -0.002 0.000 2.075 306 R HA -0.082 4.253 4.340 -0.008 0.000 0.232 306 R C 2.397 178.680 176.300 -0.029 0.000 1.126 306 R CA 1.274 57.364 56.100 -0.017 0.000 0.963 306 R CB -0.176 30.116 30.300 -0.015 0.000 0.858 306 R HN 0.491 nan 8.270 nan 0.000 0.435 307 R N 0.065 120.547 120.500 -0.031 0.000 2.066 307 R HA -0.121 4.215 4.340 -0.008 0.000 0.232 307 R C 2.282 178.539 176.300 -0.072 0.000 1.131 307 R CA 1.251 57.326 56.100 -0.042 0.000 0.955 307 R CB -0.387 29.892 30.300 -0.035 0.000 0.851 307 R HN 0.154 nan 8.270 nan 0.000 0.432 308 L N 1.545 122.703 121.223 -0.107 0.000 2.191 308 L HA -0.154 4.181 4.340 -0.008 0.000 0.212 308 L C 2.089 178.872 176.870 -0.144 0.000 1.103 308 L CA 1.719 56.446 54.840 -0.189 0.000 0.769 308 L CB -0.235 41.643 42.059 -0.301 0.000 0.908 308 L HN 0.027 nan 8.230 nan 0.000 0.438 309 K N -0.851 119.496 120.400 -0.088 0.000 2.057 309 K HA -0.175 4.140 4.320 -0.008 0.000 0.206 309 K C 1.952 178.524 176.600 -0.048 0.000 1.050 309 K CA 1.685 57.936 56.287 -0.060 0.000 0.935 309 K CB -0.016 32.461 32.500 -0.039 0.000 0.715 309 K HN 0.503 nan 8.250 nan 0.000 0.439 310 Q N -0.435 119.339 119.800 -0.043 0.000 2.378 310 Q HA -0.081 4.254 4.340 -0.008 0.000 0.205 310 Q C 1.408 177.390 176.000 -0.030 0.000 0.954 310 Q CA 0.807 56.591 55.803 -0.031 0.000 0.901 310 Q CB 0.380 29.103 28.738 -0.025 0.000 0.981 310 Q HN 0.347 nan 8.270 nan 0.000 0.483 311 E N -1.103 119.071 120.200 -0.043 0.000 2.389 311 E HA 0.065 4.411 4.350 -0.008 0.000 0.199 311 E C 0.806 177.389 176.600 -0.028 0.000 0.978 311 E CA 0.326 56.706 56.400 -0.034 0.000 0.912 311 E CB 0.584 30.259 29.700 -0.041 0.000 0.907 311 E HN 0.074 nan 8.360 nan 0.000 0.494 312 S N -2.041 113.633 115.700 -0.043 0.000 3.113 312 S HA 0.370 4.836 4.470 -0.008 0.000 0.265 312 S C 0.615 175.210 174.600 -0.008 0.000 1.079 312 S CA 0.100 58.290 58.200 -0.017 0.000 0.892 312 S CB 1.646 64.837 63.200 -0.014 0.000 0.880 312 S HN 0.362 nan 8.310 nan 0.000 0.444 313 G N 0.572 109.352 108.800 -0.034 0.000 2.467 313 G HA2 0.306 4.262 3.960 -0.008 0.000 0.103 313 G HA3 0.306 4.262 3.960 -0.008 0.000 0.103 313 G C -0.994 173.891 174.900 -0.026 0.000 1.456 313 G CA -0.072 45.018 45.100 -0.015 0.000 1.071 313 G HN 0.657 nan 8.290 nan 0.000 0.307 314 L N 0.585 121.797 121.223 -0.017 0.000 1.043 314 L HA 0.009 4.345 4.340 -0.008 0.000 0.403 314 L C 0.878 177.749 176.870 0.001 0.000 1.003 314 L CA 0.913 55.743 54.840 -0.016 0.000 1.211 314 L CB -0.780 41.256 42.059 -0.038 0.000 0.900 314 L HN 1.526 nan 8.230 nan 0.000 0.498 315 G N 4.459 113.265 108.800 0.010 0.000 2.633 315 G HA2 0.354 4.310 3.960 -0.008 0.000 0.198 315 G HA3 0.354 4.310 3.960 -0.008 0.000 0.198 315 G C 0.133 175.036 174.900 0.004 0.000 1.198 315 G CA 0.122 45.229 45.100 0.011 0.000 0.685 315 G HN 0.335 nan 8.290 nan 0.000 0.868 316 M N 1.022 120.623 119.600 0.001 0.000 2.457 316 M HA 0.535 5.011 4.480 -0.008 0.000 0.300 316 M C -1.659 174.642 176.300 0.003 0.000 1.141 316 M CA -0.512 54.775 55.300 -0.021 0.000 0.901 316 M CB 3.174 35.742 32.600 -0.052 0.000 1.687 316 M HN -0.103 nan 8.290 nan 0.000 0.449 317 I N 2.734 123.306 120.570 0.003 0.000 2.378 317 I HA 0.446 4.611 4.170 -0.008 0.000 0.291 317 I C -0.811 175.327 176.117 0.035 0.000 0.992 317 I CA -0.903 60.440 61.300 0.071 0.000 1.154 317 I CB 1.817 39.871 38.000 0.091 0.000 1.315 317 I HN 0.276 nan 8.210 nan 0.000 0.448 318 V N 7.540 127.506 119.914 0.086 0.000 2.325 318 V HA 0.404 4.519 4.120 -0.008 0.000 0.280 318 V C 0.087 176.270 176.094 0.147 0.000 1.016 318 V CA -0.420 61.908 62.300 0.046 0.000 0.818 318 V CB 1.271 33.092 31.823 -0.004 0.000 1.019 318 V HN 0.491 nan 8.190 nan 0.000 0.434 319 I N 3.326 123.960 120.570 0.107 0.000 2.342 319 I HA 0.326 4.491 4.170 -0.008 0.000 0.291 319 I C 0.119 176.309 176.117 0.123 0.000 1.010 319 I CA -0.168 61.207 61.300 0.126 0.000 1.308 319 I CB 1.226 39.217 38.000 -0.016 0.000 1.400 319 I HN 0.483 nan 8.210 nan 0.000 0.488 320 D N 5.341 125.842 120.400 0.168 0.000 2.255 320 D HA 0.136 4.771 4.640 -0.008 0.000 0.249 320 D C -0.466 175.949 176.300 0.192 0.000 1.078 320 D CA -0.144 53.972 54.000 0.194 0.000 0.896 320 D CB 0.610 41.535 40.800 0.208 0.000 1.194 320 D HN 0.322 nan 8.370 nan 0.000 0.429 321 Y N 1.645 121.974 120.300 0.048 0.000 3.121 321 Y HA -0.166 4.380 4.550 -0.008 0.000 0.357 321 Y C 1.141 177.051 175.900 0.016 0.000 1.250 321 Y CA -0.330 57.791 58.100 0.034 0.000 1.594 321 Y CB 0.192 38.678 38.460 0.042 0.000 1.145 321 Y HN 0.475 nan 8.280 nan 0.000 0.604 322 L N 2.252 123.507 121.223 0.055 0.000 2.012 322 L HA -0.273 4.062 4.340 -0.008 0.000 0.210 322 L C 2.129 178.945 176.870 -0.090 0.000 1.073 322 L CA 1.536 56.359 54.840 -0.028 0.000 0.748 322 L CB -0.298 41.771 42.059 0.017 0.000 0.891 322 L HN 0.844 nan 8.230 nan 0.000 0.431 323 Q N -0.479 119.292 119.800 -0.049 0.000 2.515 323 Q HA -0.161 4.174 4.340 -0.008 0.000 0.215 323 Q C 1.612 177.490 176.000 -0.203 0.000 0.983 323 Q CA 0.904 56.671 55.803 -0.060 0.000 0.905 323 Q CB -0.281 28.506 28.738 0.082 0.000 0.961 323 Q HN 0.475 nan 8.270 nan 0.000 0.503 324 L N -0.031 120.948 121.223 -0.407 0.000 2.858 324 L HA 0.382 4.718 4.340 -0.008 0.000 0.251 324 L C 0.236 176.951 176.870 -0.258 0.000 1.149 324 L CA -0.208 54.362 54.840 -0.449 0.000 0.955 324 L CB 0.323 41.816 42.059 -0.943 0.000 1.289 324 L HN 0.127 nan 8.230 nan 0.000 0.542 325 I N 0.837 121.291 120.570 -0.192 0.000 2.612 325 I HA 0.192 4.358 4.170 -0.008 0.000 0.295 325 I C -0.286 175.772 176.117 -0.099 0.000 1.011 325 I CA -0.283 60.939 61.300 -0.130 0.000 1.326 325 I CB 1.318 39.242 38.000 -0.126 0.000 1.427 325 I HN 0.305 nan 8.210 nan 0.000 0.537 339 V N 2.191 122.096 119.914 -0.015 0.000 2.548 339 V HA -0.186 3.929 4.120 -0.008 0.000 0.249 339 V C 2.221 178.306 176.094 -0.015 0.000 1.055 339 V CA 2.766 65.055 62.300 -0.017 0.000 1.065 339 V CB -0.251 31.566 31.823 -0.010 0.000 0.681 339 V HN 0.426 nan 8.190 nan 0.000 0.462 340 S N -0.435 115.259 115.700 -0.010 0.000 2.400 340 S HA -0.252 4.214 4.470 -0.008 0.000 0.232 340 S C 1.785 176.377 174.600 -0.014 0.000 1.025 340 S CA 1.801 59.996 58.200 -0.009 0.000 0.993 340 S CB -0.650 62.547 63.200 -0.006 0.000 0.808 340 S HN 0.803 nan 8.310 nan 0.000 0.478 341 E N 0.455 120.645 120.200 -0.017 0.000 2.358 341 E HA 0.149 4.494 4.350 -0.008 0.000 0.195 341 E C 1.734 178.317 176.600 -0.028 0.000 1.010 341 E CA 0.626 57.015 56.400 -0.020 0.000 0.856 341 E CB -0.126 29.563 29.700 -0.019 0.000 0.795 341 E HN 0.611 nan 8.360 nan 0.000 0.504 342 I N -0.245 120.306 120.570 -0.032 0.000 2.628 342 I HA -0.167 3.999 4.170 -0.008 0.000 0.255 342 I C 2.502 178.593 176.117 -0.043 0.000 1.119 342 I CA 0.208 61.482 61.300 -0.043 0.000 1.448 342 I CB -0.067 37.904 38.000 -0.050 0.000 1.133 342 I HN 0.043 nan 8.210 nan 0.000 0.438 343 S N 1.192 116.873 115.700 -0.032 0.000 2.369 343 S HA -0.308 4.157 4.470 -0.008 0.000 0.225 343 S C 2.252 176.835 174.600 -0.029 0.000 1.043 343 S CA 1.892 60.075 58.200 -0.028 0.000 1.074 343 S CB -0.312 62.877 63.200 -0.017 0.000 0.962 343 S HN 0.259 nan 8.310 nan 0.000 0.433 344 R N 0.065 120.550 120.500 -0.024 0.000 2.113 344 R HA -0.108 4.227 4.340 -0.008 0.000 0.244 344 R C 2.737 179.018 176.300 -0.031 0.000 1.142 344 R CA 1.865 57.952 56.100 -0.022 0.000 0.953 344 R CB -0.762 29.529 30.300 -0.016 0.000 0.860 344 R HN 0.475 nan 8.270 nan 0.000 0.438 345 S N 0.069 115.746 115.700 -0.038 0.000 2.368 345 S HA -0.025 4.441 4.470 -0.008 0.000 0.224 345 S C 1.851 176.418 174.600 -0.056 0.000 1.029 345 S CA 0.863 59.034 58.200 -0.048 0.000 0.988 345 S CB -0.075 63.093 63.200 -0.054 0.000 0.838 345 S HN 0.265 nan 8.310 nan 0.000 0.462 346 L N 0.956 122.143 121.223 -0.060 0.000 2.046 346 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 346 L C 2.566 179.406 176.870 -0.051 0.000 1.077 346 L CA 1.443 56.244 54.840 -0.065 0.000 0.747 346 L CB -0.541 41.478 42.059 -0.067 0.000 0.896 346 L HN 0.266 nan 8.230 nan 0.000 0.432 347 K N 1.064 121.440 120.400 -0.041 0.000 2.032 347 K HA -0.157 4.158 4.320 -0.008 0.000 0.209 347 K C 1.967 178.546 176.600 -0.036 0.000 1.048 347 K CA 1.836 58.103 56.287 -0.033 0.000 0.927 347 K CB -0.425 32.060 32.500 -0.025 0.000 0.712 347 K HN 0.204 nan 8.250 nan 0.000 0.441 348 A N 0.262 123.058 122.820 -0.041 0.000 2.067 348 A HA -0.034 4.281 4.320 -0.008 0.000 0.219 348 A C 2.042 179.598 177.584 -0.046 0.000 1.158 348 A CA 1.346 53.355 52.037 -0.046 0.000 0.661 348 A CB -0.549 18.420 19.000 -0.051 0.000 0.801 348 A HN 0.388 nan 8.150 nan 0.000 0.452 349 L N -0.560 120.634 121.223 -0.048 0.000 2.095 349 L HA 0.111 4.446 4.340 -0.008 0.000 0.204 349 L C 2.582 179.430 176.870 -0.038 0.000 1.080 349 L CA 1.986 56.797 54.840 -0.048 0.000 0.759 349 L CB -0.759 41.263 42.059 -0.062 0.000 0.914 349 L HN 0.276 nan 8.230 nan 0.000 0.439 350 A N -0.347 122.451 122.820 -0.037 0.000 1.902 350 A HA -0.244 4.071 4.320 -0.008 0.000 0.217 350 A C 2.470 180.041 177.584 -0.022 0.000 1.181 350 A CA 1.837 53.857 52.037 -0.028 0.000 0.623 350 A CB -0.582 18.402 19.000 -0.027 0.000 0.818 350 A HN 0.455 nan 8.150 nan 0.000 0.443 351 R N -0.340 120.145 120.500 -0.026 0.000 2.092 351 R HA -0.068 4.268 4.340 -0.008 0.000 0.231 351 R C 2.154 178.439 176.300 -0.026 0.000 1.119 351 R CA 1.613 57.698 56.100 -0.025 0.000 0.970 351 R CB -0.253 30.029 30.300 -0.030 0.000 0.864 351 R HN 0.715 nan 8.270 nan 0.000 0.440 352 E N -0.596 119.585 120.200 -0.031 0.000 2.107 352 E HA -0.124 4.221 4.350 -0.008 0.000 0.191 352 E C 0.679 177.264 176.600 -0.024 0.000 0.982 352 E CA 0.839 57.220 56.400 -0.031 0.000 0.809 352 E CB 0.225 29.903 29.700 -0.035 0.000 0.756 352 E HN 0.184 nan 8.360 nan 0.000 0.459 353 L N 1.195 122.405 121.223 -0.021 0.000 2.607 353 L HA 0.111 4.447 4.340 -0.008 0.000 0.228 353 L C -0.158 176.705 176.870 -0.012 0.000 1.123 353 L CA 0.531 55.361 54.840 -0.017 0.000 0.890 353 L CB -0.047 42.003 42.059 -0.016 0.000 1.103 353 L HN 0.030 nan 8.230 nan 0.000 0.468 354 E N -0.319 119.874 120.200 -0.011 0.000 2.222 354 E HA -0.192 4.153 4.350 -0.008 0.000 0.189 354 E C -0.667 175.932 176.600 -0.001 0.000 1.415 354 E CA 0.078 56.475 56.400 -0.005 0.000 0.689 354 E CB -1.129 28.568 29.700 -0.004 0.000 1.107 354 E HN 0.095 nan 8.360 nan 0.000 0.350 355 V N 1.178 121.091 119.914 -0.003 0.000 2.924 355 V HA 0.315 4.431 4.120 -0.008 0.000 0.300 355 V C -2.248 173.841 176.094 -0.008 0.000 1.227 355 V CA -1.579 60.720 62.300 -0.002 0.000 0.954 355 V CB 2.591 34.411 31.823 -0.006 0.000 1.055 355 V HN 0.094 nan 8.190 nan 0.000 0.429 356 P HA 0.212 nan 4.420 nan 0.000 0.276 356 P C -0.733 176.516 177.300 -0.085 0.000 1.253 356 P CA 0.087 63.166 63.100 -0.036 0.000 0.766 356 P CB 1.166 32.854 31.700 -0.020 0.000 0.845 357 V N 6.362 126.227 119.914 -0.082 0.000 2.350 357 V HA 0.259 4.374 4.120 -0.008 0.000 0.276 357 V C 0.771 176.790 176.094 -0.125 0.000 1.028 357 V CA -0.491 61.758 62.300 -0.085 0.000 0.860 357 V CB 0.913 32.700 31.823 -0.059 0.000 0.990 357 V HN 0.412 nan 8.190 nan 0.000 0.453 358 I N 5.064 125.542 120.570 -0.153 0.000 2.287 358 I HA 0.467 4.632 4.170 -0.008 0.000 0.290 358 I C 0.656 176.729 176.117 -0.074 0.000 1.069 358 I CA -0.128 61.069 61.300 -0.171 0.000 1.237 358 I CB 1.049 38.888 38.000 -0.268 0.000 1.418 358 I HN 0.648 nan 8.210 nan 0.000 0.481 359 A N 8.058 130.847 122.820 -0.050 0.000 2.276 359 A HA 0.643 4.959 4.320 -0.008 0.000 0.300 359 A C -0.281 177.317 177.584 0.023 0.000 1.235 359 A CA -0.442 51.588 52.037 -0.011 0.000 0.867 359 A CB 0.461 19.449 19.000 -0.020 0.000 1.137 359 A HN 0.697 nan 8.150 nan 0.000 0.527 360 L N 1.993 123.257 121.223 0.069 0.000 2.395 360 L HA 0.536 4.872 4.340 -0.008 0.000 0.269 360 L C 0.787 177.739 176.870 0.137 0.000 1.133 360 L CA -0.073 54.831 54.840 0.107 0.000 0.812 360 L CB 1.600 43.743 42.059 0.140 0.000 1.125 360 L HN 0.722 nan 8.230 nan 0.000 0.452 361 S N 1.484 117.257 115.700 0.122 0.000 2.595 361 S HA 0.443 4.909 4.470 -0.008 0.000 0.281 361 S C -1.191 173.487 174.600 0.130 0.000 1.117 361 S CA -0.644 57.641 58.200 0.142 0.000 0.873 361 S CB 1.980 65.236 63.200 0.094 0.000 1.108 361 S HN 0.611 nan 8.310 nan 0.000 0.477 362 Q N 2.488 122.384 119.800 0.160 0.000 2.333 362 Q HA 0.665 5.000 4.340 -0.008 0.000 0.267 362 Q C -1.260 174.805 176.000 0.108 0.000 1.012 362 Q CA -0.660 55.206 55.803 0.105 0.000 0.824 362 Q CB 1.212 30.009 28.738 0.098 0.000 1.290 362 Q HN 0.709 nan 8.270 nan 0.000 0.449 375 P HA 0.506 nan 4.420 nan 0.000 0.336 375 P C -0.628 176.270 177.300 -0.670 0.000 1.288 375 P CA -0.505 62.254 63.100 -0.567 0.000 0.766 375 P CB 0.870 32.114 31.700 -0.760 0.000 1.461 376 M N -3.923 115.199 119.600 -0.798 0.000 3.680 376 M HA 0.283 4.759 4.480 -0.008 0.000 0.366 376 M C -0.100 176.062 176.300 -0.230 0.000 1.528 376 M CA -0.701 54.280 55.300 -0.530 0.000 0.916 376 M CB 0.185 32.639 32.600 -0.244 0.000 2.272 376 M HN -0.124 nan 8.290 nan 0.000 0.517 377 M N 1.436 121.055 119.600 0.032 0.000 2.066 377 M HA -0.049 4.426 4.480 -0.008 0.000 0.259 377 M C 2.236 178.602 176.300 0.111 0.000 1.074 377 M CA 2.991 58.390 55.300 0.166 0.000 1.114 377 M CB -1.455 31.215 32.600 0.117 0.000 1.306 377 M HN 0.958 nan 8.290 nan 0.000 0.411 378 S N -0.296 115.429 115.700 0.040 0.000 2.537 378 S HA -0.128 4.338 4.470 -0.008 0.000 0.240 378 S C 1.292 175.908 174.600 0.027 0.000 0.981 378 S CA 0.999 59.216 58.200 0.029 0.000 0.948 378 S CB -0.639 62.566 63.200 0.007 0.000 0.759 378 S HN 0.378 nan 8.310 nan 0.000 0.531 379 D N 2.304 122.715 120.400 0.018 0.000 2.144 379 D HA -0.041 4.594 4.640 -0.008 0.000 0.199 379 D C 1.881 178.221 176.300 0.065 0.000 0.984 379 D CA 1.631 55.639 54.000 0.014 0.000 0.834 379 D CB -0.146 40.623 40.800 -0.053 0.000 0.955 379 D HN 0.738 nan 8.370 nan 0.000 0.465 380 I N -1.681 118.960 120.570 0.117 0.000 3.708 380 I HA 0.178 4.344 4.170 -0.008 0.000 0.302 380 I C 2.280 178.443 176.117 0.075 0.000 1.255 380 I CA -0.269 61.096 61.300 0.109 0.000 1.362 380 I CB 0.002 38.086 38.000 0.140 0.000 1.100 380 I HN -0.257 nan 8.210 nan 0.000 0.434 381 R N 2.410 122.953 120.500 0.072 0.000 2.094 381 R HA -0.188 4.148 4.340 -0.008 0.000 0.239 381 R C 1.959 178.279 176.300 0.034 0.000 1.137 381 R CA 2.093 58.222 56.100 0.049 0.000 0.943 381 R CB -0.714 29.613 30.300 0.045 0.000 0.850 381 R HN 0.480 nan 8.270 nan 0.000 0.433 382 E N 0.026 120.245 120.200 0.031 0.000 2.273 382 E HA -0.109 4.237 4.350 -0.008 0.000 0.198 382 E C -0.095 176.519 176.600 0.022 0.000 1.002 382 E CA 1.212 57.626 56.400 0.022 0.000 0.828 382 E CB -0.113 29.598 29.700 0.018 0.000 0.747 382 E HN 0.408 nan 8.360 nan 0.000 0.491 383 S N 0.187 115.905 115.700 0.030 0.000 2.665 383 S HA 0.505 4.970 4.470 -0.008 0.000 0.230 383 S C 0.177 174.792 174.600 0.026 0.000 1.326 383 S CA -0.288 57.929 58.200 0.028 0.000 1.055 383 S CB 0.912 64.133 63.200 0.036 0.000 1.178 383 S HN 0.256 nan 8.310 nan 0.000 0.489 384 G N 2.108 110.918 108.800 0.017 0.000 3.341 384 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.374 384 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.374 384 G C 0.363 175.271 174.900 0.013 0.000 0.885 384 G CA 0.265 45.372 45.100 0.012 0.000 0.740 384 G HN 1.800 nan 8.290 nan 0.000 0.390 385 S N 2.772 118.478 115.700 0.010 0.000 4.116 385 S HA -0.445 4.021 4.470 -0.008 0.000 0.538 385 S C 2.277 176.884 174.600 0.011 0.000 0.935 385 S CA 3.219 61.424 58.200 0.009 0.000 3.405 385 S CB -0.905 62.297 63.200 0.003 0.000 2.341 385 S HN 2.283 nan 8.310 nan 0.000 0.475 386 I N -0.848 119.725 120.570 0.005 0.000 4.381 386 I HA -0.442 3.723 4.170 -0.008 0.000 0.070 386 I C 1.789 177.907 176.117 0.001 0.000 0.586 386 I CA 2.245 63.545 61.300 0.001 0.000 1.055 386 I CB -1.618 36.386 38.000 0.006 0.000 0.943 386 I HN 0.797 nan 8.210 nan 0.000 0.171 387 E N 0.753 120.959 120.200 0.010 0.000 2.136 387 E HA -0.338 4.007 4.350 -0.008 0.000 0.208 387 E C 1.697 178.302 176.600 0.007 0.000 1.035 387 E CA 2.653 59.060 56.400 0.012 0.000 0.838 387 E CB -0.037 29.676 29.700 0.022 0.000 0.748 387 E HN 0.715 nan 8.360 nan 0.000 0.459 388 Q N -0.442 119.362 119.800 0.007 0.000 2.392 388 Q HA 0.044 4.379 4.340 -0.008 0.000 0.203 388 Q C 0.821 176.822 176.000 0.002 0.000 0.917 388 Q CA 0.744 56.550 55.803 0.006 0.000 0.939 388 Q CB 0.634 29.376 28.738 0.007 0.000 1.063 388 Q HN 0.271 nan 8.270 nan 0.000 0.516 389 D N 0.677 121.076 120.400 -0.002 0.000 2.394 389 D HA 0.119 4.754 4.640 -0.008 0.000 0.226 389 D C 0.268 176.564 176.300 -0.008 0.000 0.990 389 D CA 0.402 54.398 54.000 -0.006 0.000 0.902 389 D CB 0.076 40.870 40.800 -0.010 0.000 1.038 389 D HN 0.185 nan 8.370 nan 0.000 0.499 390 A N 1.721 124.534 122.820 -0.011 0.000 2.450 390 A HA 0.194 4.509 4.320 -0.008 0.000 0.255 390 A C 0.355 177.935 177.584 -0.007 0.000 1.096 390 A CA -0.245 51.783 52.037 -0.014 0.000 0.778 390 A CB 0.293 19.278 19.000 -0.025 0.000 1.031 390 A HN 0.003 nan 8.150 nan 0.000 0.494 391 D N 1.195 121.595 120.400 0.001 0.000 2.349 391 D HA 0.171 4.806 4.640 -0.008 0.000 0.214 391 D C 0.187 176.497 176.300 0.017 0.000 1.063 391 D CA 0.264 54.270 54.000 0.010 0.000 0.847 391 D CB 0.135 40.944 40.800 0.015 0.000 0.933 391 D HN 0.445 nan 8.370 nan 0.000 0.513 392 I N 0.064 120.644 120.570 0.016 0.000 2.586 392 I HA 0.325 4.491 4.170 -0.008 0.000 0.288 392 I C -1.993 174.114 176.117 -0.016 0.000 1.147 392 I CA -0.983 60.331 61.300 0.023 0.000 1.047 392 I CB 1.964 40.012 38.000 0.080 0.000 1.244 392 I HN -0.330 nan 8.210 nan 0.000 0.429 393 V N 7.337 127.209 119.914 -0.070 0.000 2.350 393 V HA 0.741 4.857 4.120 -0.008 0.000 0.285 393 V C 0.397 176.317 176.094 -0.290 0.000 1.014 393 V CA -0.390 61.791 62.300 -0.199 0.000 0.831 393 V CB 1.102 32.783 31.823 -0.236 0.000 1.000 393 V HN 0.799 nan 8.190 nan 0.000 0.433 394 A N 5.185 127.840 122.820 -0.276 0.000 2.305 394 A HA 0.905 5.221 4.320 -0.008 0.000 0.322 394 A C -0.967 176.377 177.584 -0.399 0.000 1.187 394 A CA -0.357 51.547 52.037 -0.222 0.000 0.825 394 A CB 0.652 19.654 19.000 0.004 0.000 1.164 394 A HN 0.649 nan 8.150 nan 0.000 0.498 395 F N 1.399 121.331 119.950 -0.031 0.000 2.469 395 F HA 0.508 5.031 4.527 -0.007 0.000 0.332 395 F C 0.076 175.818 175.800 -0.097 0.000 1.103 395 F CA -0.562 57.410 58.000 -0.048 0.000 0.979 395 F CB 1.818 40.789 39.000 -0.049 0.000 1.137 395 F HN 0.322 nan 8.300 nan 0.000 0.463 396 L N 3.802 125.095 121.223 0.117 0.000 2.295 396 L HA 0.450 4.785 4.340 -0.008 0.000 0.285 396 L C -1.032 175.916 176.870 0.130 0.000 1.035 396 L CA -0.819 54.017 54.840 -0.007 0.000 0.806 396 L CB 1.540 43.518 42.059 -0.136 0.000 1.214 396 L HN 0.599 nan 8.230 nan 0.000 0.426 414 I N 4.467 125.005 120.570 -0.054 0.000 2.330 414 I HA 0.355 4.521 4.170 -0.008 0.000 0.286 414 I C -0.175 175.931 176.117 -0.019 0.000 1.025 414 I CA -0.523 60.709 61.300 -0.113 0.000 1.197 414 I CB 0.684 38.557 38.000 -0.213 0.000 1.358 414 I HN 0.350 nan 8.210 nan 0.000 0.467 415 I N 7.388 127.985 120.570 0.045 0.000 2.291 415 I HA 0.249 4.415 4.170 -0.008 0.000 0.292 415 I C 0.227 176.394 176.117 0.083 0.000 1.064 415 I CA -0.303 61.050 61.300 0.089 0.000 1.269 415 I CB 0.688 38.774 38.000 0.143 0.000 1.418 415 I HN 0.445 nan 8.210 nan 0.000 0.485 416 I N 6.465 127.060 120.570 0.041 0.000 2.243 416 I HA 0.112 4.278 4.170 -0.008 0.000 0.297 416 I C 1.419 177.558 176.117 0.036 0.000 1.161 416 I CA 0.135 61.448 61.300 0.022 0.000 1.298 416 I CB 0.861 38.873 38.000 0.020 0.000 1.475 416 I HN 0.715 nan 8.210 nan 0.000 0.561 417 A N 5.978 128.826 122.820 0.046 0.000 1.975 417 A HA 0.033 4.349 4.320 -0.008 0.000 0.215 417 A C 1.114 178.726 177.584 0.047 0.000 1.170 417 A CA 0.902 52.995 52.037 0.093 0.000 0.656 417 A CB 0.192 19.340 19.000 0.246 0.000 0.821 417 A HN 0.598 nan 8.150 nan 0.000 0.449 418 K N -0.038 120.367 120.400 0.008 0.000 2.468 418 K HA 0.452 4.767 4.320 -0.008 0.000 0.252 418 K C -1.522 175.081 176.600 0.005 0.000 0.932 418 K CA -0.563 55.729 56.287 0.009 0.000 0.794 418 K CB 1.352 33.856 32.500 0.006 0.000 1.241 418 K HN 0.512 nan 8.250 nan 0.000 0.428 419 Q N 3.058 122.865 119.800 0.013 0.000 2.522 419 Q HA 0.378 4.713 4.340 -0.008 0.000 0.285 419 Q C -0.817 175.192 176.000 0.016 0.000 0.982 419 Q CA -0.832 54.982 55.803 0.018 0.000 0.805 419 Q CB 1.755 30.505 28.738 0.021 0.000 1.457 419 Q HN 0.635 nan 8.270 nan 0.000 0.394 420 R N 0.289 120.800 120.500 0.018 0.000 2.254 420 R HA 0.156 4.491 4.340 -0.008 0.000 0.193 420 R C 1.199 177.507 176.300 0.013 0.000 0.929 420 R CA 0.400 56.509 56.100 0.015 0.000 1.038 420 R CB 0.244 30.553 30.300 0.016 0.000 1.009 420 R HN 0.632 nan 8.270 nan 0.000 0.512 421 N N 0.117 118.825 118.700 0.014 0.000 2.061 421 N HA -0.127 4.608 4.740 -0.008 0.000 0.193 421 N C 1.236 176.749 175.510 0.006 0.000 1.030 421 N CA 1.984 55.040 53.050 0.009 0.000 0.856 421 N CB 0.028 38.518 38.487 0.005 0.000 1.023 421 N HN 0.385 nan 8.380 nan 0.000 0.424 422 G N -0.561 108.242 108.800 0.006 0.000 2.693 422 G HA2 0.096 4.051 3.960 -0.008 0.000 0.119 422 G HA3 0.096 4.051 3.960 -0.008 0.000 0.119 422 G C -2.612 172.291 174.900 0.006 0.000 1.063 422 G CA -0.476 44.627 45.100 0.005 0.000 1.405 422 G HN 0.104 nan 8.290 nan 0.000 0.626 423 P HA 0.499 nan 4.420 nan 0.000 0.268 423 P C -0.783 176.521 177.300 0.008 0.000 1.208 423 P CA -0.051 63.051 63.100 0.005 0.000 0.777 423 P CB 1.523 33.224 31.700 0.002 0.000 0.875 424 V N 1.817 121.737 119.914 0.010 0.000 2.525 424 V HA 0.832 4.948 4.120 -0.008 0.000 0.299 424 V C 0.425 176.528 176.094 0.014 0.000 1.034 424 V CA 0.160 62.469 62.300 0.015 0.000 0.863 424 V CB 1.313 33.147 31.823 0.018 0.000 0.999 424 V HN 0.954 nan 8.190 nan 0.000 0.423 425 G N 2.972 111.782 108.800 0.017 0.000 2.315 425 G HA2 0.416 4.371 3.960 -0.008 0.000 0.294 425 G HA3 0.416 4.371 3.960 -0.008 0.000 0.294 425 G C -0.958 173.952 174.900 0.016 0.000 1.300 425 G CA -0.488 44.620 45.100 0.015 0.000 0.843 425 G HN 0.455 nan 8.290 nan 0.000 0.527 426 T N 0.482 115.044 114.554 0.013 0.000 2.771 426 T HA 0.560 4.905 4.350 -0.008 0.000 0.291 426 T C -0.028 174.679 174.700 0.012 0.000 0.954 426 T CA -0.227 61.882 62.100 0.015 0.000 1.045 426 T CB 1.442 70.320 68.868 0.017 0.000 0.917 426 T HN 0.614 nan 8.240 nan 0.000 0.484 427 V N 4.057 123.975 119.914 0.007 0.000 2.459 427 V HA 0.394 4.510 4.120 -0.008 0.000 0.295 427 V C 0.044 176.135 176.094 -0.005 0.000 1.029 427 V CA -0.876 61.427 62.300 0.004 0.000 0.874 427 V CB 1.665 33.491 31.823 0.006 0.000 0.985 427 V HN 0.790 nan 8.190 nan 0.000 0.438 428 Q N 3.607 123.410 119.800 0.005 0.000 2.257 428 Q HA 0.657 4.992 4.340 -0.008 0.000 0.255 428 Q C -1.350 174.650 176.000 0.000 0.000 0.920 428 Q CA -0.283 55.524 55.803 0.008 0.000 0.927 428 Q CB 1.517 30.268 28.738 0.022 0.000 1.229 428 Q HN 0.646 nan 8.270 nan 0.000 0.433 429 L N 2.232 123.457 121.223 0.003 0.000 2.365 429 L HA 0.727 5.062 4.340 -0.008 0.000 0.273 429 L C -0.454 176.490 176.870 0.124 0.000 1.000 429 L CA -0.978 53.874 54.840 0.019 0.000 0.819 429 L CB 1.904 43.927 42.059 -0.061 0.000 1.284 429 L HN 0.706 nan 8.230 nan 0.000 0.418 430 A N 2.703 125.586 122.820 0.105 0.000 2.332 430 A HA 0.565 4.881 4.320 -0.008 0.000 0.258 430 A C -1.154 176.542 177.584 0.187 0.000 1.087 430 A CA 0.010 52.117 52.037 0.117 0.000 0.802 430 A CB 0.571 19.604 19.000 0.056 0.000 1.042 430 A HN 0.523 nan 8.150 nan 0.000 0.489 431 F N 1.411 121.302 119.950 -0.100 0.000 2.585 431 F HA 0.461 4.983 4.527 -0.008 0.000 0.319 431 F C 0.245 175.932 175.800 -0.188 0.000 1.165 431 F CA -0.795 57.025 58.000 -0.300 0.000 0.949 431 F CB 1.164 39.870 39.000 -0.491 0.000 1.218 431 F HN 0.470 nan 8.300 nan 0.000 0.453 432 I N 4.041 124.192 120.570 -0.697 0.000 2.339 432 I HA -0.097 4.069 4.170 -0.008 0.000 0.245 432 I C 1.619 177.434 176.117 -0.504 0.000 1.096 432 I CA 0.864 61.913 61.300 -0.418 0.000 1.408 432 I CB -0.148 37.745 38.000 -0.179 0.000 1.092 432 I HN 0.844 nan 8.210 nan 0.000 0.423 433 K N -0.691 119.169 120.400 -0.902 0.000 7.539 433 K HA -0.309 4.007 4.320 -0.008 0.000 0.483 433 K C 1.457 177.877 176.600 -0.299 0.000 0.357 433 K CA 1.728 57.703 56.287 -0.519 0.000 1.966 433 K CB -1.069 31.325 32.500 -0.177 0.000 0.628 433 K HN 0.101 nan 8.250 nan 0.000 0.851 434 E N -0.025 120.011 120.200 -0.273 0.000 2.070 434 E HA -0.172 4.173 4.350 -0.008 0.000 0.197 434 E C 1.588 177.927 176.600 -0.434 0.000 1.004 434 E CA 2.276 58.464 56.400 -0.354 0.000 0.805 434 E CB -0.156 29.273 29.700 -0.452 0.000 0.744 434 E HN 0.518 nan 8.360 nan 0.000 0.451 435 Y N -0.707 119.490 120.300 -0.172 0.000 2.482 435 Y HA 0.128 4.674 4.550 -0.008 0.000 0.270 435 Y C 0.771 176.570 175.900 -0.168 0.000 1.152 435 Y CA 0.066 58.081 58.100 -0.142 0.000 1.292 435 Y CB 0.399 38.786 38.460 -0.121 0.000 1.070 435 Y HN -0.042 nan 8.280 nan 0.000 0.528 436 N N 0.853 119.447 118.700 -0.177 0.000 2.776 436 N HA -0.224 4.511 4.740 -0.008 0.000 0.250 436 N C -0.872 174.508 175.510 -0.216 0.000 1.112 436 N CA 0.608 53.520 53.050 -0.230 0.000 0.733 436 N CB -0.999 37.465 38.487 -0.038 0.000 1.097 436 N HN 0.299 nan 8.380 nan 0.000 0.558 437 K N -0.072 120.146 120.400 -0.304 0.000 2.159 437 K HA 0.311 4.626 4.320 -0.008 0.000 0.266 437 K C -0.226 176.244 176.600 -0.217 0.000 0.975 437 K CA -0.482 55.739 56.287 -0.109 0.000 0.865 437 K CB 0.681 33.172 32.500 -0.015 0.000 1.087 437 K HN -0.002 nan 8.250 nan 0.000 0.446 438 F N 2.121 122.176 119.950 0.174 0.000 2.411 438 F HA 0.220 4.742 4.527 -0.007 0.000 0.350 438 F C 0.200 175.975 175.800 -0.041 0.000 1.114 438 F CA -0.510 57.569 58.000 0.130 0.000 1.135 438 F CB 1.129 40.231 39.000 0.170 0.000 1.120 438 F HN 0.059 nan 8.300 nan 0.000 0.495 439 V N 3.258 123.212 119.914 0.067 0.000 3.001 439 V HA 0.345 4.461 4.120 -0.008 0.000 0.314 439 V C -0.082 175.999 176.094 -0.021 0.000 1.099 439 V CA -1.452 60.875 62.300 0.045 0.000 0.989 439 V CB 1.798 33.653 31.823 0.053 0.000 1.040 439 V HN 0.622 nan 8.190 nan 0.000 0.434 440 N N 0.899 119.634 118.700 0.059 0.000 2.235 440 N HA 0.422 5.158 4.740 -0.008 0.000 0.231 440 N C -0.684 174.852 175.510 0.042 0.000 1.330 440 N CA -0.077 53.011 53.050 0.063 0.000 0.898 440 N CB 0.798 39.363 38.487 0.131 0.000 1.151 440 N HN 0.435 nan 8.380 nan 0.000 0.472 441 L N 0.000 121.248 121.223 0.042 0.000 2.949 441 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 441 L CA 0.000 54.860 54.840 0.033 0.000 0.813 441 L CB 0.000 42.075 42.059 0.027 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502