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 3f8m_1_A DATA FIRST_RESID 10 DATA SEQUENCE LKHQVVRAEL DRMLDGMRIG DPFPAEREIA EQFEVARETV RQALRELLID DATA SEQUENCE GRVERRGRTT VVARPKIRQP LGMGSYTEAA KAQGLSAGRI LVAWSDLTAD DATA SEQUENCE EVLAGVLGVD VGAPVLQLER VLTTDGVRVG LETTKLPAQR YPGLRETFDH DATA SEQUENCE EASLYAEIRS RGIAFTRTVD TIDTALPDAR EAALLGADAR TPMFLLNRVS DATA SEQUENCE YDQDDVAIEQ RRSLYRGDRM TFTAVMHAKN 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.904 176.870 0.056 0.000 1.165 10 L CA 0.000 54.846 54.840 0.010 0.000 0.813 10 L CB 0.000 42.064 42.059 0.009 0.000 0.961 11 K N -0.674 119.784 120.400 0.097 0.000 2.218 11 K HA -0.154 4.165 4.320 -0.003 0.000 0.205 11 K C 1.780 178.492 176.600 0.186 0.000 1.046 11 K CA 1.882 58.257 56.287 0.145 0.000 0.933 11 K CB -0.976 31.626 32.500 0.169 0.000 0.728 11 K HN 0.917 nan 8.250 nan 0.000 0.454 12 H N -0.388 118.678 119.070 -0.007 0.000 2.436 12 H HA 0.066 4.620 4.556 -0.003 0.000 0.294 12 H C 2.375 177.681 175.328 -0.036 0.000 1.048 12 H CA 0.997 57.034 56.048 -0.018 0.000 1.353 12 H CB 0.251 30.005 29.762 -0.013 0.000 1.414 12 H HN 0.419 nan 8.280 nan 0.000 0.536 13 Q N 0.441 120.297 119.800 0.094 0.000 2.083 13 Q HA -0.073 4.266 4.340 -0.003 0.000 0.198 13 Q C 2.587 178.572 176.000 -0.024 0.000 0.969 13 Q CA 0.920 56.735 55.803 0.021 0.000 0.838 13 Q CB 0.235 28.979 28.738 0.010 0.000 0.900 13 Q HN 0.215 nan 8.270 nan 0.000 0.436 14 V N 0.378 120.277 119.914 -0.024 0.000 2.343 14 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 14 V C 2.200 178.180 176.094 -0.190 0.000 1.051 14 V CA 1.383 63.637 62.300 -0.076 0.000 1.036 14 V CB -0.458 31.345 31.823 -0.034 0.000 0.654 14 V HN 0.211 nan 8.190 nan 0.000 0.451 15 V N -0.144 119.659 119.914 -0.185 0.000 2.287 15 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 15 V C 2.687 178.625 176.094 -0.260 0.000 1.053 15 V CA 2.339 64.452 62.300 -0.311 0.000 1.027 15 V CB -0.456 31.270 31.823 -0.161 0.000 0.646 15 V HN 0.485 nan 8.190 nan 0.000 0.447 16 R N -0.337 120.074 120.500 -0.149 0.000 2.127 16 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 16 R C 2.278 178.509 176.300 -0.114 0.000 1.134 16 R CA 1.540 57.572 56.100 -0.114 0.000 0.975 16 R CB -0.519 29.740 30.300 -0.069 0.000 0.865 16 R HN 0.614 nan 8.270 nan 0.000 0.447 17 A N 0.631 123.377 122.820 -0.124 0.000 1.930 17 A HA -0.087 4.231 4.320 -0.003 0.000 0.215 17 A C 1.792 179.296 177.584 -0.134 0.000 1.176 17 A CA 0.921 52.896 52.037 -0.103 0.000 0.632 17 A CB -0.096 18.854 19.000 -0.084 0.000 0.819 17 A HN 0.143 nan 8.150 nan 0.000 0.445 18 E N 0.083 120.131 120.200 -0.253 0.000 2.150 18 E HA -0.100 4.249 4.350 -0.003 0.000 0.193 18 E C 1.965 178.467 176.600 -0.163 0.000 0.985 18 E CA 0.793 56.999 56.400 -0.324 0.000 0.814 18 E CB -0.246 28.916 29.700 -0.897 0.000 0.752 18 E HN 0.668 nan 8.360 nan 0.000 0.466 19 L N 0.975 122.118 121.223 -0.135 0.000 2.109 19 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 19 L C 2.081 178.994 176.870 0.072 0.000 1.086 19 L CA 0.863 55.715 54.840 0.021 0.000 0.760 19 L CB -0.286 41.733 42.059 -0.067 0.000 0.910 19 L HN -0.045 nan 8.230 nan 0.000 0.437 20 D N -0.008 120.394 120.400 0.002 0.000 2.104 20 D HA -0.206 4.432 4.640 -0.003 0.000 0.194 20 D C 2.234 178.549 176.300 0.024 0.000 0.994 20 D CA 1.113 55.121 54.000 0.014 0.000 0.830 20 D CB -0.107 40.685 40.800 -0.014 0.000 0.959 20 D HN 0.153 nan 8.370 nan 0.000 0.452 21 R N -0.056 120.448 120.500 0.006 0.000 2.081 21 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 21 R C 2.361 178.680 176.300 0.033 0.000 1.131 21 R CA 1.056 57.163 56.100 0.012 0.000 0.960 21 R CB -0.144 30.156 30.300 0.000 0.000 0.856 21 R HN 0.156 nan 8.270 nan 0.000 0.436 22 M N 0.389 120.029 119.600 0.066 0.000 2.065 22 M HA -0.224 4.255 4.480 -0.003 0.000 0.259 22 M C 2.317 178.633 176.300 0.027 0.000 1.069 22 M CA 1.716 57.057 55.300 0.068 0.000 1.110 22 M CB -0.307 32.392 32.600 0.166 0.000 1.328 22 M HN 0.220 nan 8.290 nan 0.000 0.405 23 L N -0.017 121.266 121.223 0.099 0.000 2.081 23 L HA -0.284 4.054 4.340 -0.003 0.000 0.212 23 L C 2.038 178.922 176.870 0.023 0.000 1.080 23 L CA 1.502 56.392 54.840 0.084 0.000 0.754 23 L CB -0.638 41.507 42.059 0.143 0.000 0.893 23 L HN 0.361 nan 8.230 nan 0.000 0.433 24 D N -0.350 120.060 120.400 0.018 0.000 2.182 24 D HA -0.163 4.475 4.640 -0.003 0.000 0.201 24 D C 1.942 178.237 176.300 -0.009 0.000 0.986 24 D CA 1.387 55.389 54.000 0.003 0.000 0.847 24 D CB 0.005 40.806 40.800 0.003 0.000 0.942 24 D HN 0.265 nan 8.370 nan 0.000 0.467 25 G N -1.275 107.515 108.800 -0.017 0.000 2.939 25 G HA2 0.182 4.140 3.960 -0.003 0.000 0.210 25 G HA3 0.182 4.140 3.960 -0.003 0.000 0.210 25 G C 0.508 175.380 174.900 -0.047 0.000 1.160 25 G CA -0.239 44.845 45.100 -0.027 0.000 0.770 25 G HN 0.176 nan 8.290 nan 0.000 0.543 26 M N 0.095 119.656 119.600 -0.066 0.000 2.471 26 M HA 0.493 4.971 4.480 -0.003 0.000 0.309 26 M C 0.219 176.482 176.300 -0.062 0.000 1.186 26 M CA -0.542 54.702 55.300 -0.095 0.000 1.008 26 M CB 1.769 34.259 32.600 -0.182 0.000 1.551 26 M HN -0.138 nan 8.290 nan 0.000 0.477 27 R N 0.401 120.864 120.500 -0.061 0.000 2.643 27 R HA 0.595 4.933 4.340 -0.003 0.000 0.272 27 R C -0.754 175.526 176.300 -0.032 0.000 0.995 27 R CA -0.942 55.135 56.100 -0.038 0.000 1.032 27 R CB 0.959 31.240 30.300 -0.032 0.000 1.126 27 R HN 0.593 nan 8.270 nan 0.000 0.505 28 I N 1.550 122.111 120.570 -0.015 0.000 2.752 28 I HA -0.126 4.042 4.170 -0.003 0.000 0.289 28 I C 1.353 177.466 176.117 -0.007 0.000 1.197 28 I CA 1.542 62.840 61.300 -0.004 0.000 1.432 28 I CB 0.372 38.373 38.000 0.002 0.000 1.359 28 I HN 1.046 nan 8.210 nan 0.000 0.571 29 G N 3.989 112.789 108.800 0.001 0.000 2.217 29 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.246 29 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.246 29 G C 0.031 174.922 174.900 -0.014 0.000 0.990 29 G CA -0.379 44.721 45.100 0.000 0.000 0.627 29 G HN 0.590 nan 8.290 nan 0.000 0.522 30 D N 2.897 123.271 120.400 -0.043 0.000 2.425 30 D HA 0.437 5.075 4.640 -0.003 0.000 0.247 30 D C -1.798 174.444 176.300 -0.096 0.000 1.147 30 D CA -0.712 53.237 54.000 -0.086 0.000 0.879 30 D CB 1.433 42.148 40.800 -0.143 0.000 1.179 30 D HN 0.251 nan 8.370 nan 0.000 0.456 31 P HA 0.220 nan 4.420 nan 0.000 0.290 31 P C -0.468 176.790 177.300 -0.070 0.000 1.276 31 P CA -0.494 62.600 63.100 -0.010 0.000 0.808 31 P CB 0.555 32.266 31.700 0.018 0.000 0.966 32 F N 3.267 123.225 119.950 0.012 0.000 2.444 32 F HA 0.259 4.784 4.527 -0.003 0.000 0.331 32 F C -1.151 174.660 175.800 0.017 0.000 1.167 32 F CA -1.179 56.833 58.000 0.020 0.000 1.262 32 F CB -0.792 38.222 39.000 0.023 0.000 1.196 32 F HN 0.248 nan 8.300 nan 0.000 0.583 33 P HA 0.097 nan 4.420 nan 0.000 0.270 33 P C -1.040 176.335 177.300 0.125 0.000 1.227 33 P CA -0.254 62.916 63.100 0.117 0.000 0.788 33 P CB 0.364 32.125 31.700 0.103 0.000 0.926 34 A N 1.455 124.318 122.820 0.072 0.000 2.466 34 A HA 0.018 4.336 4.320 -0.003 0.000 0.238 34 A C 1.599 179.212 177.584 0.048 0.000 1.074 34 A CA 0.195 52.264 52.037 0.054 0.000 0.774 34 A CB -0.279 18.739 19.000 0.030 0.000 1.015 34 A HN 0.750 nan 8.150 nan 0.000 0.498 35 E N 1.432 121.650 120.200 0.031 0.000 2.097 35 E HA -0.303 4.045 4.350 -0.003 0.000 0.196 35 E C 1.850 178.460 176.600 0.017 0.000 1.000 35 E CA 1.669 58.080 56.400 0.017 0.000 0.804 35 E CB -0.213 29.484 29.700 -0.004 0.000 0.740 35 E HN 0.727 nan 8.360 nan 0.000 0.454 36 R N 0.923 121.429 120.500 0.010 0.000 2.096 36 R HA -0.186 4.152 4.340 -0.003 0.000 0.235 36 R C 2.433 178.731 176.300 -0.002 0.000 1.127 36 R CA 1.807 57.908 56.100 0.002 0.000 0.968 36 R CB -0.124 30.175 30.300 -0.001 0.000 0.861 36 R HN 0.450 nan 8.270 nan 0.000 0.440 37 E N 0.391 120.592 120.200 0.001 0.000 2.051 37 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 37 E C 1.862 178.441 176.600 -0.036 0.000 0.991 37 E CA 1.544 57.932 56.400 -0.019 0.000 0.799 37 E CB -0.100 29.594 29.700 -0.010 0.000 0.748 37 E HN 0.401 nan 8.360 nan 0.000 0.449 38 I N 1.188 121.770 120.570 0.020 0.000 2.163 38 I HA -0.276 3.892 4.170 -0.003 0.000 0.243 38 I C 2.695 178.856 176.117 0.074 0.000 1.085 38 I CA 1.067 62.412 61.300 0.075 0.000 1.347 38 I CB -0.567 37.546 38.000 0.188 0.000 1.044 38 I HN 0.214 nan 8.210 nan 0.000 0.408 39 A N 0.827 123.680 122.820 0.055 0.000 1.883 39 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 39 A C 2.240 179.831 177.584 0.011 0.000 1.186 39 A CA 1.900 53.966 52.037 0.048 0.000 0.624 39 A CB -0.655 18.353 19.000 0.013 0.000 0.822 39 A HN 0.495 nan 8.150 nan 0.000 0.444 40 E N -0.830 119.350 120.200 -0.034 0.000 2.106 40 E HA -0.254 4.095 4.350 -0.003 0.000 0.192 40 E C 2.245 178.766 176.600 -0.132 0.000 0.984 40 E CA 1.196 57.560 56.400 -0.060 0.000 0.806 40 E CB -0.238 29.430 29.700 -0.054 0.000 0.750 40 E HN 0.825 nan 8.360 nan 0.000 0.458 41 Q N 0.068 119.711 119.800 -0.261 0.000 2.061 41 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 41 Q C 0.868 176.513 176.000 -0.592 0.000 0.984 41 Q CA 1.443 56.917 55.803 -0.549 0.000 0.846 41 Q CB 0.039 28.228 28.738 -0.916 0.000 0.902 41 Q HN 0.213 nan 8.270 nan 0.000 0.421 42 F N 0.880 120.832 119.950 0.004 0.000 2.684 42 F HA 0.277 4.802 4.527 -0.003 0.000 0.298 42 F C -0.315 175.486 175.800 0.002 0.000 1.120 42 F CA -0.188 57.814 58.000 0.003 0.000 1.332 42 F CB 0.200 39.200 39.000 0.001 0.000 0.986 42 F HN 0.035 nan 8.300 nan 0.000 0.524 43 E N 0.832 121.088 120.200 0.092 0.000 2.199 43 E HA -0.167 4.181 4.350 -0.003 0.000 0.208 43 E C -0.433 176.215 176.600 0.080 0.000 1.310 43 E CA 0.450 56.892 56.400 0.069 0.000 0.709 43 E CB -1.514 28.225 29.700 0.066 0.000 1.127 43 E HN 0.340 nan 8.360 nan 0.000 0.354 44 V N -4.096 115.855 119.914 0.062 0.000 3.102 44 V HA 0.865 4.983 4.120 -0.003 0.000 0.312 44 V C 0.285 176.369 176.094 -0.017 0.000 1.135 44 V CA -0.651 61.651 62.300 0.004 0.000 1.022 44 V CB 2.042 33.819 31.823 -0.077 0.000 1.056 44 V HN 0.237 nan 8.190 nan 0.000 0.436 45 A N 1.336 124.126 122.820 -0.050 0.000 2.483 45 A HA 0.395 4.713 4.320 -0.003 0.000 0.238 45 A C 1.263 178.822 177.584 -0.043 0.000 1.070 45 A CA 0.229 52.245 52.037 -0.035 0.000 0.770 45 A CB -0.127 18.854 19.000 -0.032 0.000 1.008 45 A HN 0.959 nan 8.150 nan 0.000 0.497 46 R N 0.469 120.955 120.500 -0.023 0.000 2.117 46 R HA -0.177 4.161 4.340 -0.003 0.000 0.243 46 R C 1.386 177.666 176.300 -0.033 0.000 1.143 46 R CA 2.100 58.188 56.100 -0.021 0.000 0.968 46 R CB -0.159 30.134 30.300 -0.012 0.000 0.863 46 R HN 0.856 nan 8.270 nan 0.000 0.444 47 E N -0.632 119.548 120.200 -0.034 0.000 2.204 47 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 47 E C 1.801 178.365 176.600 -0.061 0.000 0.989 47 E CA 1.278 57.656 56.400 -0.036 0.000 0.824 47 E CB -0.072 29.616 29.700 -0.021 0.000 0.756 47 E HN 0.244 nan 8.360 nan 0.000 0.477 48 T N -0.141 114.353 114.554 -0.101 0.000 2.812 48 T HA -0.081 4.267 4.350 -0.003 0.000 0.264 48 T C 1.990 176.614 174.700 -0.127 0.000 1.042 48 T CA 1.009 63.006 62.100 -0.172 0.000 1.140 48 T CB -0.201 68.445 68.868 -0.370 0.000 0.870 48 T HN -0.012 nan 8.240 nan 0.000 0.445 49 V N 1.519 121.379 119.914 -0.089 0.000 2.307 49 V HA -0.145 3.973 4.120 -0.003 0.000 0.245 49 V C 2.631 178.677 176.094 -0.080 0.000 1.045 49 V CA 1.654 63.913 62.300 -0.067 0.000 1.024 49 V CB -0.621 31.190 31.823 -0.020 0.000 0.651 49 V HN 0.347 nan 8.190 nan 0.000 0.449 50 R N 0.017 120.479 120.500 -0.064 0.000 2.113 50 R HA -0.311 4.027 4.340 -0.003 0.000 0.244 50 R C 2.428 178.688 176.300 -0.067 0.000 1.142 50 R CA 2.484 58.548 56.100 -0.060 0.000 0.953 50 R CB -0.290 29.985 30.300 -0.041 0.000 0.860 50 R HN 0.539 nan 8.270 nan 0.000 0.438 51 Q N 0.074 119.837 119.800 -0.062 0.000 2.079 51 Q HA -0.050 4.288 4.340 -0.003 0.000 0.200 51 Q C 1.794 177.753 176.000 -0.068 0.000 0.974 51 Q CA 2.108 57.878 55.803 -0.055 0.000 0.840 51 Q CB -0.298 28.414 28.738 -0.043 0.000 0.898 51 Q HN 0.431 nan 8.270 nan 0.000 0.430 52 A N 0.229 122.997 122.820 -0.087 0.000 1.930 52 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 52 A C 2.119 179.626 177.584 -0.128 0.000 1.175 52 A CA 1.358 53.335 52.037 -0.099 0.000 0.627 52 A CB -0.719 18.214 19.000 -0.112 0.000 0.815 52 A HN 0.455 nan 8.150 nan 0.000 0.443 53 L N -1.272 119.858 121.223 -0.155 0.000 2.056 53 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 53 L C 2.742 179.534 176.870 -0.131 0.000 1.078 53 L CA 1.689 56.410 54.840 -0.199 0.000 0.749 53 L CB -0.429 41.494 42.059 -0.228 0.000 0.901 53 L HN 0.434 nan 8.230 nan 0.000 0.433 54 R N 0.571 121.016 120.500 -0.091 0.000 2.096 54 R HA -0.188 4.150 4.340 -0.003 0.000 0.235 54 R C 2.079 178.346 176.300 -0.055 0.000 1.127 54 R CA 1.463 57.526 56.100 -0.062 0.000 0.968 54 R CB -0.046 30.226 30.300 -0.046 0.000 0.861 54 R HN 0.390 nan 8.270 nan 0.000 0.440 55 E N 0.102 120.267 120.200 -0.059 0.000 2.072 55 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 55 E C 1.992 178.561 176.600 -0.051 0.000 0.985 55 E CA 1.339 57.709 56.400 -0.049 0.000 0.801 55 E CB -0.089 29.583 29.700 -0.047 0.000 0.750 55 E HN 0.346 nan 8.360 nan 0.000 0.452 56 L N 0.761 121.942 121.223 -0.071 0.000 2.083 56 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 56 L C 2.540 179.383 176.870 -0.045 0.000 1.083 56 L CA 0.706 55.508 54.840 -0.064 0.000 0.752 56 L CB -0.270 41.727 42.059 -0.103 0.000 0.899 56 L HN 0.196 nan 8.230 nan 0.000 0.433 57 L N -0.287 120.906 121.223 -0.049 0.000 2.056 57 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 57 L C 2.440 179.297 176.870 -0.021 0.000 1.078 57 L CA 1.329 56.151 54.840 -0.031 0.000 0.749 57 L CB -0.045 41.995 42.059 -0.033 0.000 0.901 57 L HN 0.109 nan 8.230 nan 0.000 0.433 58 I N -0.147 120.408 120.570 -0.025 0.000 2.286 58 I HA -0.292 3.876 4.170 -0.003 0.000 0.248 58 I C 1.697 177.803 176.117 -0.018 0.000 1.115 58 I CA 1.334 62.623 61.300 -0.019 0.000 1.392 58 I CB -0.339 37.649 38.000 -0.019 0.000 1.065 58 I HN 0.284 nan 8.210 nan 0.000 0.418 59 D N 0.560 120.947 120.400 -0.023 0.000 2.378 59 D HA -0.022 4.616 4.640 -0.003 0.000 0.222 59 D C 1.569 177.858 176.300 -0.019 0.000 0.980 59 D CA 1.056 55.042 54.000 -0.023 0.000 0.907 59 D CB -0.040 40.745 40.800 -0.025 0.000 0.899 59 D HN 0.416 nan 8.370 nan 0.000 0.527 60 G N 0.484 109.276 108.800 -0.014 0.000 2.148 60 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.254 60 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.254 60 G C 1.284 176.184 174.900 0.001 0.000 0.981 60 G CA 0.410 45.505 45.100 -0.007 0.000 0.670 60 G HN 0.407 nan 8.290 nan 0.000 0.528 61 R N -0.633 119.870 120.500 0.004 0.000 2.254 61 R HA 0.407 4.745 4.340 -0.003 0.000 0.195 61 R C 1.167 177.497 176.300 0.051 0.000 0.957 61 R CA 1.198 57.311 56.100 0.022 0.000 1.024 61 R CB 0.477 30.787 30.300 0.018 0.000 0.952 61 R HN 0.891 nan 8.270 nan 0.000 0.484 62 V N -1.772 118.165 119.914 0.038 0.000 3.181 62 V HA 0.567 4.686 4.120 -0.003 0.000 0.308 62 V C -1.237 174.879 176.094 0.036 0.000 1.214 62 V CA -1.115 61.224 62.300 0.065 0.000 1.053 62 V CB 2.318 34.171 31.823 0.051 0.000 1.069 62 V HN 0.237 nan 8.190 nan 0.000 0.441 63 E N 0.940 121.168 120.200 0.048 0.000 2.430 63 E HA 0.564 4.913 4.350 -0.003 0.000 0.279 63 E C -1.456 175.164 176.600 0.034 0.000 1.003 63 E CA -1.277 55.140 56.400 0.029 0.000 0.801 63 E CB 1.998 31.714 29.700 0.026 0.000 1.313 63 E HN 0.639 nan 8.360 nan 0.000 0.459 64 R N 1.327 121.839 120.500 0.021 0.000 2.441 64 R HA 0.389 4.727 4.340 -0.003 0.000 0.284 64 R C -0.139 176.175 176.300 0.024 0.000 1.070 64 R CA -0.504 55.609 56.100 0.022 0.000 1.047 64 R CB 0.824 31.131 30.300 0.011 0.000 1.016 64 R HN 0.586 nan 8.270 nan 0.000 0.477 65 R N 1.218 121.734 120.500 0.027 0.000 2.521 65 R HA 0.245 4.583 4.340 -0.003 0.000 0.295 65 R C 0.256 176.568 176.300 0.020 0.000 1.183 65 R CA 0.447 56.561 56.100 0.023 0.000 0.957 65 R CB 0.807 31.122 30.300 0.026 0.000 1.171 65 R HN 0.891 nan 8.270 nan 0.000 0.494 66 G N 2.375 111.183 108.800 0.014 0.000 2.629 66 G HA2 -0.524 3.434 3.960 -0.003 0.000 0.313 66 G HA3 -0.524 3.434 3.960 -0.003 0.000 0.313 66 G C 0.653 175.561 174.900 0.014 0.000 1.217 66 G CA 0.846 45.954 45.100 0.012 0.000 0.994 66 G HN 0.715 nan 8.290 nan 0.000 0.549 67 R N 0.573 121.082 120.500 0.015 0.000 2.307 67 R HA 0.515 4.853 4.340 -0.003 0.000 0.199 67 R C 1.833 178.147 176.300 0.024 0.000 1.000 67 R CA 2.637 58.746 56.100 0.016 0.000 1.023 67 R CB -1.056 29.252 30.300 0.014 0.000 0.908 67 R HN 1.961 nan 8.270 nan 0.000 0.473 68 T N -3.554 111.019 114.554 0.031 0.000 2.945 68 T HA 0.527 4.875 4.350 -0.003 0.000 0.286 68 T C -0.236 174.500 174.700 0.060 0.000 1.025 68 T CA -0.371 61.759 62.100 0.050 0.000 1.039 68 T CB 1.969 70.869 68.868 0.053 0.000 1.068 68 T HN 0.011 nan 8.240 nan 0.000 0.497 69 T N 2.014 116.627 114.554 0.097 0.000 2.771 69 T HA 0.608 4.956 4.350 -0.003 0.000 0.281 69 T C 0.065 174.902 174.700 0.228 0.000 0.982 69 T CA -0.600 61.571 62.100 0.117 0.000 0.978 69 T CB 0.851 69.751 68.868 0.054 0.000 0.930 69 T HN 0.921 nan 8.240 nan 0.000 0.447 70 V N 1.368 121.386 119.914 0.174 0.000 2.960 70 V HA 0.776 4.894 4.120 -0.003 0.000 0.315 70 V C -0.005 176.196 176.094 0.178 0.000 1.087 70 V CA -1.032 61.366 62.300 0.164 0.000 0.982 70 V CB 1.520 33.387 31.823 0.074 0.000 1.039 70 V HN 0.556 nan 8.190 nan 0.000 0.437 71 V N 2.539 122.529 119.914 0.127 0.000 2.655 71 V HA 0.589 4.707 4.120 -0.003 0.000 0.300 71 V C 0.869 177.004 176.094 0.068 0.000 1.044 71 V CA 0.953 63.321 62.300 0.113 0.000 1.095 71 V CB 0.522 32.363 31.823 0.030 0.000 0.952 71 V HN 1.408 nan 8.190 nan 0.000 0.485 72 A N 5.525 128.382 122.820 0.063 0.000 2.350 72 A HA 0.855 5.173 4.320 -0.003 0.000 0.318 72 A C -0.124 177.476 177.584 0.026 0.000 1.132 72 A CA -1.074 50.985 52.037 0.037 0.000 0.811 72 A CB 1.151 20.171 19.000 0.033 0.000 1.313 72 A HN 0.933 nan 8.150 nan 0.000 0.454 73 R N 0.920 121.430 120.500 0.017 0.000 2.221 73 R HA 0.539 4.877 4.340 -0.003 0.000 0.327 73 R C -2.813 173.491 176.300 0.007 0.000 1.033 73 R CA -1.320 54.786 56.100 0.011 0.000 0.887 73 R CB 0.010 30.316 30.300 0.010 0.000 1.057 73 R HN 0.314 nan 8.270 nan 0.000 0.455 74 P HA 0.081 nan 4.420 nan 0.000 0.275 74 P C -0.871 176.418 177.300 -0.018 0.000 1.227 74 P CA -0.498 62.596 63.100 -0.010 0.000 0.781 74 P CB 0.670 32.360 31.700 -0.017 0.000 0.906 75 K N 2.327 122.714 120.400 -0.022 0.000 2.448 75 K HA 0.161 4.479 4.320 -0.003 0.000 0.278 75 K C 0.385 176.942 176.600 -0.071 0.000 1.009 75 K CA -0.227 56.038 56.287 -0.037 0.000 0.995 75 K CB 0.055 32.533 32.500 -0.036 0.000 0.917 75 K HN 0.414 nan 8.250 nan 0.000 0.481 76 I N 3.322 123.839 120.570 -0.088 0.000 2.618 76 I HA -0.058 4.110 4.170 -0.003 0.000 0.284 76 I C 0.556 176.553 176.117 -0.200 0.000 1.146 76 I CA 0.455 61.672 61.300 -0.137 0.000 1.425 76 I CB 0.292 38.217 38.000 -0.126 0.000 1.383 76 I HN 0.311 nan 8.210 nan 0.000 0.562 77 R N 5.998 126.392 120.500 -0.177 0.000 2.280 77 R HA 0.245 4.583 4.340 -0.003 0.000 0.326 77 R C -0.554 175.636 176.300 -0.182 0.000 1.080 77 R CA -0.504 55.487 56.100 -0.182 0.000 1.002 77 R CB 0.788 31.022 30.300 -0.110 0.000 1.136 77 R HN 0.528 nan 8.270 nan 0.000 0.509 78 Q N 4.164 123.802 119.800 -0.271 0.000 2.314 78 Q HA 0.317 4.655 4.340 -0.003 0.000 0.259 78 Q C -2.374 173.624 176.000 -0.004 0.000 0.951 78 Q CA -2.236 53.472 55.803 -0.157 0.000 0.909 78 Q CB 1.378 29.974 28.738 -0.236 0.000 1.236 78 Q HN 0.166 nan 8.270 nan 0.000 0.444 79 P HA -0.028 nan 4.420 nan 0.000 0.268 79 P C -0.897 176.461 177.300 0.098 0.000 1.204 79 P CA 0.195 63.327 63.100 0.053 0.000 0.768 79 P CB 0.499 32.217 31.700 0.029 0.000 0.842 80 L N 2.837 124.110 121.223 0.084 0.000 2.367 80 L HA 0.532 4.870 4.340 -0.003 0.000 0.275 80 L C 1.335 178.230 176.870 0.041 0.000 1.129 80 L CA 0.933 55.793 54.840 0.034 0.000 0.839 80 L CB -0.083 41.955 42.059 -0.035 0.000 1.133 80 L HN 0.725 nan 8.230 nan 0.000 0.453 81 G N 2.744 111.573 108.800 0.048 0.000 2.288 81 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.227 81 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.227 81 G C -0.305 174.651 174.900 0.094 0.000 1.339 81 G CA -0.590 44.551 45.100 0.069 0.000 1.057 81 G HN 0.393 nan 8.290 nan 0.000 0.470 82 M N 1.561 121.217 119.600 0.093 0.000 2.383 82 M HA 0.334 4.813 4.480 -0.003 0.000 0.247 82 M C 1.423 177.768 176.300 0.075 0.000 1.117 82 M CA 0.735 56.101 55.300 0.110 0.000 0.995 82 M CB 0.740 33.383 32.600 0.072 0.000 1.480 82 M HN 0.661 nan 8.290 nan 0.000 0.485 83 G N 0.155 108.979 108.800 0.039 0.000 2.611 83 G HA2 0.293 4.251 3.960 -0.003 0.000 0.273 83 G HA3 0.293 4.251 3.960 -0.003 0.000 0.273 83 G C -0.493 174.384 174.900 -0.038 0.000 1.305 83 G CA -0.451 44.655 45.100 0.009 0.000 1.010 83 G HN 0.244 nan 8.290 nan 0.000 0.509 84 S N -2.028 113.651 115.700 -0.035 0.000 2.549 84 S HA 0.296 4.764 4.470 -0.003 0.000 0.297 84 S C 0.810 175.410 174.600 0.001 0.000 1.115 84 S CA -0.629 57.543 58.200 -0.046 0.000 1.059 84 S CB 1.220 64.401 63.200 -0.031 0.000 1.046 84 S HN 0.586 nan 8.310 nan 0.000 0.506 85 Y N 3.862 124.108 120.300 -0.090 0.000 2.145 85 Y HA -0.124 4.424 4.550 -0.003 0.000 0.286 85 Y C 2.506 178.376 175.900 -0.049 0.000 1.145 85 Y CA 2.875 60.940 58.100 -0.058 0.000 1.148 85 Y CB -1.109 37.338 38.460 -0.021 0.000 0.981 85 Y HN 0.834 nan 8.280 nan 0.000 0.507 86 T N -1.784 112.664 114.554 -0.177 0.000 2.821 86 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 86 T C 1.623 176.209 174.700 -0.190 0.000 1.046 86 T CA 1.524 63.477 62.100 -0.246 0.000 1.139 86 T CB -0.474 68.347 68.868 -0.077 0.000 0.871 86 T HN 0.510 nan 8.240 nan 0.000 0.454 87 E N 1.689 121.819 120.200 -0.116 0.000 2.110 87 E HA -0.036 4.312 4.350 -0.003 0.000 0.193 87 E C 2.685 179.219 176.600 -0.111 0.000 0.988 87 E CA 1.063 57.410 56.400 -0.087 0.000 0.804 87 E CB -0.360 29.312 29.700 -0.048 0.000 0.745 87 E HN 0.683 nan 8.360 nan 0.000 0.458 88 A N 1.713 124.449 122.820 -0.139 0.000 1.902 88 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 88 A C 2.421 179.898 177.584 -0.178 0.000 1.181 88 A CA 1.780 53.733 52.037 -0.141 0.000 0.623 88 A CB -0.556 18.360 19.000 -0.139 0.000 0.818 88 A HN 0.284 nan 8.150 nan 0.000 0.443 89 A N -0.604 122.053 122.820 -0.271 0.000 1.898 89 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 89 A C 2.231 179.717 177.584 -0.162 0.000 1.181 89 A CA 2.067 53.952 52.037 -0.254 0.000 0.620 89 A CB -0.601 18.173 19.000 -0.377 0.000 0.819 89 A HN 0.347 nan 8.150 nan 0.000 0.442 90 K N -0.670 119.643 120.400 -0.146 0.000 2.034 90 K HA -0.181 4.137 4.320 -0.003 0.000 0.214 90 K C 2.437 178.992 176.600 -0.075 0.000 1.051 90 K CA 1.496 57.727 56.287 -0.095 0.000 0.931 90 K CB -1.337 31.116 32.500 -0.078 0.000 0.715 90 K HN 0.816 nan 8.250 nan 0.000 0.446 91 A N 0.431 123.206 122.820 -0.075 0.000 2.042 91 A HA -0.271 4.048 4.320 -0.003 0.000 0.222 91 A C 2.004 179.554 177.584 -0.057 0.000 1.167 91 A CA 2.083 54.085 52.037 -0.059 0.000 0.649 91 A CB -0.463 18.503 19.000 -0.057 0.000 0.809 91 A HN 0.653 nan 8.150 nan 0.000 0.457 92 Q N -2.177 117.581 119.800 -0.069 0.000 2.282 92 Q HA 0.329 4.667 4.340 -0.003 0.000 0.206 92 Q C 0.847 176.816 176.000 -0.052 0.000 0.878 92 Q CA 0.263 56.030 55.803 -0.060 0.000 0.944 92 Q CB 0.456 29.152 28.738 -0.071 0.000 1.100 92 Q HN 0.865 nan 8.270 nan 0.000 0.509 93 G N 1.412 110.180 108.800 -0.054 0.000 2.198 93 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.257 93 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.257 93 G C -0.299 174.572 174.900 -0.048 0.000 1.042 93 G CA 0.077 45.151 45.100 -0.045 0.000 0.791 93 G HN 0.233 nan 8.290 nan 0.000 0.502 94 L N 0.486 121.669 121.223 -0.066 0.000 2.346 94 L HA 0.670 5.008 4.340 -0.003 0.000 0.274 94 L C 0.789 177.610 176.870 -0.081 0.000 1.007 94 L CA -0.614 54.184 54.840 -0.069 0.000 0.818 94 L CB 2.235 44.242 42.059 -0.085 0.000 1.284 94 L HN 0.327 nan 8.230 nan 0.000 0.424 95 S N 1.352 117.016 115.700 -0.060 0.000 2.464 95 S HA 0.688 5.156 4.470 -0.003 0.000 0.313 95 S C -0.174 174.396 174.600 -0.050 0.000 1.078 95 S CA -0.714 57.455 58.200 -0.052 0.000 1.096 95 S CB 0.910 64.094 63.200 -0.028 0.000 1.032 95 S HN 0.637 nan 8.310 nan 0.000 0.498 96 A N 3.131 125.897 122.820 -0.089 0.000 2.306 96 A HA 0.958 5.276 4.320 -0.003 0.000 0.330 96 A C 0.536 178.140 177.584 0.033 0.000 1.146 96 A CA -0.391 51.605 52.037 -0.068 0.000 0.827 96 A CB 1.037 19.818 19.000 -0.365 0.000 1.178 96 A HN 1.216 nan 8.150 nan 0.000 0.490 97 G N 0.160 109.048 108.800 0.146 0.000 2.788 97 G HA2 0.669 4.627 3.960 -0.003 0.000 0.293 97 G HA3 0.669 4.627 3.960 -0.003 0.000 0.293 97 G C -1.241 173.753 174.900 0.157 0.000 1.392 97 G CA -0.851 44.323 45.100 0.123 0.000 0.810 97 G HN 0.771 nan 8.290 nan 0.000 0.508 98 R N -0.919 119.631 120.500 0.084 0.000 2.673 98 R HA 0.616 4.954 4.340 -0.003 0.000 0.281 98 R C -1.275 175.043 176.300 0.030 0.000 0.991 98 R CA -0.681 55.444 56.100 0.042 0.000 0.896 98 R CB 2.634 32.956 30.300 0.036 0.000 1.201 98 R HN 0.373 nan 8.270 nan 0.000 0.457 99 I N 2.753 123.321 120.570 -0.003 0.000 2.465 99 I HA 0.210 4.378 4.170 -0.003 0.000 0.291 99 I C -0.646 175.424 176.117 -0.077 0.000 1.014 99 I CA -1.191 60.104 61.300 -0.008 0.000 1.093 99 I CB 2.052 40.041 38.000 -0.018 0.000 1.267 99 I HN 0.348 nan 8.210 nan 0.000 0.431 100 L N 7.537 128.678 121.223 -0.137 0.000 2.462 100 L HA 0.127 4.465 4.340 -0.003 0.000 0.272 100 L C 0.429 177.161 176.870 -0.231 0.000 1.166 100 L CA 0.726 55.373 54.840 -0.321 0.000 0.880 100 L CB 1.101 42.722 42.059 -0.729 0.000 1.142 100 L HN 0.520 nan 8.230 nan 0.000 0.473 101 V N 4.803 124.585 119.914 -0.220 0.000 2.326 101 V HA 0.470 4.588 4.120 -0.003 0.000 0.238 101 V C 0.817 176.818 176.094 -0.156 0.000 1.038 101 V CA 1.018 63.223 62.300 -0.158 0.000 1.032 101 V CB -0.545 31.196 31.823 -0.137 0.000 0.675 101 V HN 0.995 nan 8.190 nan 0.000 0.467 102 A N -2.118 120.581 122.820 -0.200 0.000 2.599 102 A HA 0.571 4.890 4.320 -0.003 0.000 0.294 102 A C -2.226 175.254 177.584 -0.172 0.000 1.055 102 A CA -0.663 51.299 52.037 -0.125 0.000 0.683 102 A CB 0.414 19.389 19.000 -0.042 0.000 1.278 102 A HN 0.216 nan 8.150 nan 0.000 0.412 103 W N 1.223 122.509 121.300 -0.024 0.000 2.376 103 W HA 0.628 5.285 4.660 -0.004 0.000 0.322 103 W C 0.345 176.865 176.519 0.001 0.000 1.160 103 W CA 0.217 57.563 57.345 0.002 0.000 1.218 103 W CB 2.038 31.510 29.460 0.019 0.000 1.205 103 W HN 0.636 nan 8.180 nan 0.000 0.559 104 S N 1.954 117.801 115.700 0.245 0.000 2.526 104 S HA 0.328 4.796 4.470 -0.003 0.000 0.293 104 S C -1.274 173.411 174.600 0.142 0.000 1.092 104 S CA -0.998 57.289 58.200 0.145 0.000 0.980 104 S CB 1.547 64.796 63.200 0.081 0.000 1.048 104 S HN 0.310 nan 8.310 nan 0.000 0.483 105 D N 2.608 123.066 120.400 0.097 0.000 2.349 105 D HA 0.518 5.156 4.640 -0.003 0.000 0.232 105 D C -0.529 175.804 176.300 0.055 0.000 1.071 105 D CA -0.161 53.884 54.000 0.075 0.000 0.832 105 D CB 1.328 42.160 40.800 0.052 0.000 1.086 105 D HN 0.279 nan 8.370 nan 0.000 0.504 106 L N 0.645 121.900 121.223 0.053 0.000 2.230 106 L HA 0.555 4.893 4.340 -0.003 0.000 0.255 106 L C 0.493 177.383 176.870 0.034 0.000 1.039 106 L CA -0.851 54.013 54.840 0.040 0.000 0.846 106 L CB 2.173 44.257 42.059 0.041 0.000 1.419 106 L HN 0.318 nan 8.230 nan 0.000 0.435 107 T N -2.053 112.517 114.554 0.026 0.000 2.916 107 T HA 0.753 5.101 4.350 -0.003 0.000 0.292 107 T C -0.511 174.201 174.700 0.020 0.000 1.055 107 T CA -0.792 61.321 62.100 0.022 0.000 1.009 107 T CB 1.878 70.755 68.868 0.016 0.000 1.118 107 T HN 0.680 nan 8.240 nan 0.000 0.497 108 A N 2.573 125.404 122.820 0.018 0.000 2.404 108 A HA 0.535 4.854 4.320 -0.003 0.000 0.273 108 A C 0.477 178.069 177.584 0.013 0.000 1.144 108 A CA -0.665 51.382 52.037 0.016 0.000 0.806 108 A CB -0.557 18.452 19.000 0.015 0.000 1.080 108 A HN 0.963 nan 8.150 nan 0.000 0.509 109 D N 2.214 122.622 120.400 0.013 0.000 2.414 109 D HA 0.142 4.780 4.640 -0.003 0.000 0.251 109 D C 0.696 177.002 176.300 0.011 0.000 1.252 109 D CA -0.240 53.766 54.000 0.011 0.000 0.999 109 D CB 0.227 41.033 40.800 0.011 0.000 1.093 109 D HN 0.469 nan 8.370 nan 0.000 0.515 110 E N -0.598 119.608 120.200 0.010 0.000 2.070 110 E HA -0.155 4.194 4.350 -0.003 0.000 0.197 110 E C 1.974 178.582 176.600 0.012 0.000 1.004 110 E CA 1.531 57.937 56.400 0.010 0.000 0.805 110 E CB -0.462 29.244 29.700 0.009 0.000 0.744 110 E HN 0.351 nan 8.360 nan 0.000 0.451 111 V N 0.581 120.502 119.914 0.013 0.000 2.261 111 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 111 V C 2.219 178.323 176.094 0.017 0.000 1.047 111 V CA 1.636 63.945 62.300 0.015 0.000 1.015 111 V CB -0.488 31.344 31.823 0.014 0.000 0.642 111 V HN 0.219 nan 8.190 nan 0.000 0.446 112 L N 0.779 122.011 121.223 0.016 0.000 2.046 112 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 112 L C 2.471 179.351 176.870 0.016 0.000 1.077 112 L CA 2.232 57.082 54.840 0.016 0.000 0.747 112 L CB -0.994 41.074 42.059 0.015 0.000 0.896 112 L HN 0.227 nan 8.230 nan 0.000 0.432 113 A N -0.373 122.456 122.820 0.015 0.000 1.892 113 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 113 A C 2.370 179.965 177.584 0.017 0.000 1.188 113 A CA 1.899 53.944 52.037 0.013 0.000 0.631 113 A CB -1.699 17.308 19.000 0.011 0.000 0.822 113 A HN 0.536 nan 8.150 nan 0.000 0.447 114 G N -0.813 107.999 108.800 0.020 0.000 2.440 114 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.218 114 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.218 114 G C 1.517 176.441 174.900 0.040 0.000 1.154 114 G CA 1.276 46.393 45.100 0.027 0.000 0.767 114 G HN 0.352 nan 8.290 nan 0.000 0.552 115 V N 0.722 120.658 119.914 0.036 0.000 2.358 115 V HA -0.052 4.066 4.120 -0.003 0.000 0.246 115 V C 2.681 178.796 176.094 0.036 0.000 1.047 115 V CA 1.401 63.727 62.300 0.044 0.000 1.035 115 V CB -0.255 31.582 31.823 0.025 0.000 0.658 115 V HN 0.338 nan 8.190 nan 0.000 0.452 116 L N 0.063 121.296 121.223 0.016 0.000 2.567 116 L HA 0.330 4.668 4.340 -0.003 0.000 0.225 116 L C 1.604 178.482 176.870 0.015 0.000 1.119 116 L CA 0.698 55.537 54.840 -0.002 0.000 0.871 116 L CB -0.489 41.567 42.059 -0.005 0.000 1.036 116 L HN 0.528 nan 8.230 nan 0.000 0.459 117 G N 1.568 110.386 108.800 0.030 0.000 2.273 117 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.280 117 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.280 117 G C 0.138 175.043 174.900 0.008 0.000 1.047 117 G CA 0.468 45.585 45.100 0.028 0.000 0.869 117 G HN 0.285 nan 8.290 nan 0.000 0.502 118 V N -4.122 115.794 119.914 0.003 0.000 3.234 118 V HA 0.858 4.976 4.120 -0.003 0.000 0.317 118 V C 0.295 176.388 176.094 -0.001 0.000 1.147 118 V CA -1.439 60.859 62.300 -0.004 0.000 1.037 118 V CB 1.593 33.411 31.823 -0.008 0.000 1.148 118 V HN 0.041 nan 8.190 nan 0.000 0.455 119 D N 1.010 121.408 120.400 -0.003 0.000 2.372 119 D HA 0.323 4.962 4.640 -0.003 0.000 0.243 119 D C 0.119 176.420 176.300 0.002 0.000 1.121 119 D CA 0.012 54.011 54.000 -0.001 0.000 0.898 119 D CB 1.379 42.177 40.800 -0.004 0.000 1.202 119 D HN 0.540 nan 8.370 nan 0.000 0.428 120 V N 1.773 121.690 119.914 0.004 0.000 2.644 120 V HA 0.280 4.398 4.120 -0.003 0.000 0.305 120 V C 1.714 177.811 176.094 0.005 0.000 1.053 120 V CA 1.297 63.600 62.300 0.005 0.000 1.186 120 V CB 0.323 32.150 31.823 0.005 0.000 0.895 120 V HN 0.946 nan 8.190 nan 0.000 0.490 121 G N 3.191 111.995 108.800 0.007 0.000 2.195 121 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.246 121 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.246 121 G C 0.478 175.382 174.900 0.007 0.000 0.984 121 G CA 0.194 45.298 45.100 0.007 0.000 0.633 121 G HN 1.617 nan 8.290 nan 0.000 0.525 122 A N 1.635 124.459 122.820 0.006 0.000 2.466 122 A HA 0.586 4.904 4.320 -0.003 0.000 0.238 122 A C -1.150 176.440 177.584 0.011 0.000 1.074 122 A CA -0.079 51.960 52.037 0.004 0.000 0.774 122 A CB 0.140 19.140 19.000 -0.000 0.000 1.015 122 A HN 0.336 nan 8.150 nan 0.000 0.498 123 P HA 0.287 nan 4.420 nan 0.000 0.271 123 P C -0.879 176.443 177.300 0.035 0.000 1.216 123 P CA 0.069 63.182 63.100 0.021 0.000 0.771 123 P CB 0.976 32.686 31.700 0.016 0.000 0.864 124 V N 4.748 124.691 119.914 0.047 0.000 2.588 124 V HA 0.260 4.378 4.120 -0.003 0.000 0.304 124 V C -0.010 176.138 176.094 0.089 0.000 1.042 124 V CA -0.815 61.525 62.300 0.066 0.000 0.877 124 V CB 1.898 33.753 31.823 0.054 0.000 0.996 124 V HN 0.405 nan 8.190 nan 0.000 0.425 125 L N 4.857 126.156 121.223 0.126 0.000 2.272 125 L HA 0.568 4.906 4.340 -0.003 0.000 0.289 125 L C -0.237 176.751 176.870 0.196 0.000 1.032 125 L CA 0.326 55.271 54.840 0.175 0.000 0.810 125 L CB 1.409 43.586 42.059 0.197 0.000 1.205 125 L HN 0.813 nan 8.230 nan 0.000 0.422 126 Q N 4.187 124.106 119.800 0.197 0.000 2.316 126 Q HA 0.521 4.859 4.340 -0.003 0.000 0.264 126 Q C -1.742 174.318 176.000 0.100 0.000 0.987 126 Q CA -0.860 55.015 55.803 0.120 0.000 0.852 126 Q CB 1.821 30.598 28.738 0.063 0.000 1.287 126 Q HN 0.700 nan 8.270 nan 0.000 0.448 127 L N 3.566 124.750 121.223 -0.065 0.000 2.313 127 L HA 0.494 4.832 4.340 -0.003 0.000 0.283 127 L C -1.216 175.487 176.870 -0.279 0.000 1.013 127 L CA 0.111 54.719 54.840 -0.387 0.000 0.816 127 L CB 1.704 43.435 42.059 -0.546 0.000 1.236 127 L HN 0.675 nan 8.230 nan 0.000 0.419 128 E N 5.466 125.480 120.200 -0.309 0.000 2.187 128 E HA 0.578 4.926 4.350 -0.003 0.000 0.268 128 E C -1.034 175.417 176.600 -0.248 0.000 0.896 128 E CA -0.756 55.512 56.400 -0.220 0.000 0.766 128 E CB 2.092 31.698 29.700 -0.157 0.000 1.142 128 E HN 0.571 nan 8.360 nan 0.000 0.408 129 R N 0.637 121.015 120.500 -0.204 0.000 2.740 129 R HA 0.448 4.786 4.340 -0.003 0.000 0.273 129 R C -0.836 175.367 176.300 -0.162 0.000 0.998 129 R CA -0.902 55.090 56.100 -0.182 0.000 0.900 129 R CB 2.077 32.281 30.300 -0.160 0.000 1.223 129 R HN 0.346 nan 8.270 nan 0.000 0.466 130 V N -0.001 119.834 119.914 -0.132 0.000 2.483 130 V HA 0.590 4.708 4.120 -0.003 0.000 0.295 130 V C -0.170 175.856 176.094 -0.113 0.000 1.035 130 V CA -0.940 61.284 62.300 -0.125 0.000 0.896 130 V CB 1.382 33.152 31.823 -0.088 0.000 0.986 130 V HN 0.515 nan 8.190 nan 0.000 0.447 131 L N 4.639 125.766 121.223 -0.160 0.000 2.325 131 L HA 0.789 5.127 4.340 -0.003 0.000 0.279 131 L C 0.500 177.369 176.870 -0.002 0.000 1.054 131 L CA -0.161 54.579 54.840 -0.166 0.000 0.804 131 L CB 1.941 43.677 42.059 -0.539 0.000 1.200 131 L HN 1.038 nan 8.230 nan 0.000 0.436 132 T N -1.680 112.958 114.554 0.140 0.000 2.903 132 T HA 0.578 4.926 4.350 -0.003 0.000 0.299 132 T C -0.568 174.249 174.700 0.196 0.000 1.093 132 T CA -0.744 61.437 62.100 0.134 0.000 1.002 132 T CB 2.259 71.174 68.868 0.077 0.000 1.127 132 T HN 0.527 nan 8.240 nan 0.000 0.488 133 T N 0.724 115.353 114.554 0.125 0.000 2.971 133 T HA 0.466 4.814 4.350 -0.003 0.000 0.304 133 T C -0.815 173.907 174.700 0.038 0.000 1.038 133 T CA 0.117 62.261 62.100 0.072 0.000 1.007 133 T CB 1.089 69.993 68.868 0.061 0.000 1.055 133 T HN 1.082 nan 8.240 nan 0.000 0.451 134 D N 3.228 123.638 120.400 0.017 0.000 2.708 134 D HA -0.145 4.493 4.640 -0.003 0.000 0.236 134 D C 1.133 177.441 176.300 0.014 0.000 1.146 134 D CA 2.746 56.751 54.000 0.009 0.000 0.662 134 D CB -1.273 39.529 40.800 0.003 0.000 1.059 134 D HN 1.544 nan 8.370 nan 0.000 0.428 135 G N -1.989 106.821 108.800 0.018 0.000 2.184 135 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.264 135 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.264 135 G C 0.472 175.384 174.900 0.020 0.000 0.975 135 G CA 0.952 46.062 45.100 0.016 0.000 0.642 135 G HN 1.595 nan 8.290 nan 0.000 0.536 136 V N -3.360 116.571 119.914 0.028 0.000 2.864 136 V HA 0.905 5.023 4.120 -0.003 0.000 0.314 136 V C 0.252 176.371 176.094 0.041 0.000 1.073 136 V CA -1.987 60.331 62.300 0.029 0.000 0.956 136 V CB 1.837 33.676 31.823 0.027 0.000 1.023 136 V HN 0.208 nan 8.190 nan 0.000 0.435 137 R N 2.174 122.693 120.500 0.031 0.000 2.389 137 R HA 0.467 4.805 4.340 -0.003 0.000 0.295 137 R C 0.409 176.738 176.300 0.049 0.000 1.075 137 R CA -0.093 56.023 56.100 0.028 0.000 1.005 137 R CB 1.465 31.770 30.300 0.008 0.000 0.987 137 R HN 0.780 nan 8.270 nan 0.000 0.452 138 V N 0.884 120.835 119.914 0.061 0.000 3.013 138 V HA 0.295 4.414 4.120 -0.003 0.000 0.238 138 V C 0.942 177.099 176.094 0.106 0.000 1.161 138 V CA 1.168 63.539 62.300 0.118 0.000 1.170 138 V CB 0.670 32.610 31.823 0.195 0.000 0.917 138 V HN 0.921 nan 8.190 nan 0.000 0.478 139 G N -0.221 108.557 108.800 -0.037 0.000 2.547 139 G HA2 0.539 4.497 3.960 -0.003 0.000 0.291 139 G HA3 0.539 4.497 3.960 -0.003 0.000 0.291 139 G C -2.459 172.273 174.900 -0.279 0.000 1.471 139 G CA -0.494 44.478 45.100 -0.213 0.000 0.798 139 G HN 0.053 nan 8.290 nan 0.000 0.504 140 L N 0.118 121.154 121.223 -0.312 0.000 2.349 140 L HA 0.746 5.084 4.340 -0.003 0.000 0.278 140 L C -0.433 176.263 176.870 -0.290 0.000 0.996 140 L CA -0.474 54.222 54.840 -0.241 0.000 0.825 140 L CB 1.613 43.579 42.059 -0.155 0.000 1.243 140 L HN 0.560 nan 8.230 nan 0.000 0.412 141 E N 3.425 123.471 120.200 -0.258 0.000 2.176 141 E HA 0.473 4.821 4.350 -0.003 0.000 0.267 141 E C -1.100 175.402 176.600 -0.163 0.000 0.893 141 E CA -0.630 55.632 56.400 -0.230 0.000 0.761 141 E CB 1.798 31.355 29.700 -0.240 0.000 1.133 141 E HN 0.555 nan 8.360 nan 0.000 0.409 142 T N 2.287 116.767 114.554 -0.124 0.000 2.833 142 T HA 0.303 4.651 4.350 -0.003 0.000 0.297 142 T C -0.430 174.233 174.700 -0.062 0.000 1.015 142 T CA -0.526 61.518 62.100 -0.093 0.000 0.963 142 T CB 1.200 70.023 68.868 -0.074 0.000 0.955 142 T HN 0.209 nan 8.240 nan 0.000 0.449 143 T N 4.432 118.950 114.554 -0.059 0.000 2.770 143 T HA 0.396 4.744 4.350 -0.003 0.000 0.283 143 T C -0.073 174.628 174.700 0.001 0.000 0.988 143 T CA -0.798 61.290 62.100 -0.022 0.000 0.957 143 T CB 0.970 69.826 68.868 -0.021 0.000 0.930 143 T HN 0.332 nan 8.240 nan 0.000 0.443 144 K N 3.358 123.769 120.400 0.019 0.000 2.213 144 K HA 0.608 4.927 4.320 -0.003 0.000 0.270 144 K C -0.806 175.829 176.600 0.059 0.000 1.002 144 K CA -0.549 55.762 56.287 0.041 0.000 0.868 144 K CB 1.267 33.785 32.500 0.030 0.000 1.093 144 K HN 0.421 nan 8.250 nan 0.000 0.454 145 L N 4.559 125.841 121.223 0.098 0.000 2.362 145 L HA 0.458 4.796 4.340 -0.003 0.000 0.271 145 L C -2.246 174.729 176.870 0.175 0.000 1.002 145 L CA -2.515 52.422 54.840 0.162 0.000 0.818 145 L CB 2.061 44.224 42.059 0.173 0.000 1.298 145 L HN 0.438 nan 8.230 nan 0.000 0.420 146 P HA 0.034 nan 4.420 nan 0.000 0.269 146 P C 0.273 177.626 177.300 0.087 0.000 1.263 146 P CA -0.072 63.073 63.100 0.075 0.000 0.813 146 P CB 1.331 33.030 31.700 -0.001 0.000 0.868 147 A N 4.820 127.692 122.820 0.087 0.000 1.978 147 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 147 A C 2.151 179.749 177.584 0.023 0.000 1.170 147 A CA 2.023 54.118 52.037 0.096 0.000 0.636 147 A CB -0.914 18.123 19.000 0.062 0.000 0.810 147 A HN 0.561 nan 8.150 nan 0.000 0.448 148 Q N 0.021 119.799 119.800 -0.035 0.000 2.291 148 Q HA -0.053 4.285 4.340 -0.003 0.000 0.205 148 Q C 1.728 177.627 176.000 -0.168 0.000 0.970 148 Q CA 1.559 57.317 55.803 -0.075 0.000 0.876 148 Q CB -0.433 28.268 28.738 -0.061 0.000 0.935 148 Q HN 0.628 nan 8.270 nan 0.000 0.455 149 R N -0.789 119.520 120.500 -0.319 0.000 2.235 149 R HA -0.027 4.311 4.340 -0.003 0.000 0.213 149 R C -0.051 175.782 176.300 -0.779 0.000 1.059 149 R CA 0.816 56.527 56.100 -0.650 0.000 0.997 149 R CB 0.172 29.846 30.300 -1.043 0.000 0.884 149 R HN 0.361 nan 8.270 nan 0.000 0.462 150 Y N 0.602 120.884 120.300 -0.031 0.000 2.473 150 Y HA 0.292 4.841 4.550 -0.001 0.000 0.345 150 Y C -2.221 173.658 175.900 -0.034 0.000 0.932 150 Y CA -3.311 54.771 58.100 -0.031 0.000 1.124 150 Y CB 0.278 38.722 38.460 -0.027 0.000 1.162 150 Y HN -0.063 nan 8.280 nan 0.000 0.629 151 P HA 0.142 nan 4.420 nan 0.000 0.268 151 P C 1.082 178.400 177.300 0.030 0.000 1.205 151 P CA 1.120 64.233 63.100 0.022 0.000 0.771 151 P CB 1.400 33.098 31.700 -0.004 0.000 0.858 152 G N 1.418 110.218 108.800 -0.001 0.000 2.184 152 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.264 152 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.264 152 G C 0.678 175.569 174.900 -0.015 0.000 0.975 152 G CA 0.332 45.426 45.100 -0.010 0.000 0.642 152 G HN 0.556 nan 8.290 nan 0.000 0.536 153 L N 0.675 121.890 121.223 -0.014 0.000 2.021 153 L HA -0.022 4.316 4.340 -0.003 0.000 0.215 153 L C 2.804 179.631 176.870 -0.072 0.000 1.074 153 L CA 3.122 57.955 54.840 -0.012 0.000 0.760 153 L CB -0.525 41.516 42.059 -0.030 0.000 0.889 153 L HN 0.442 nan 8.230 nan 0.000 0.433 154 R N -0.912 119.385 120.500 -0.339 0.000 2.159 154 R HA -0.187 4.151 4.340 -0.003 0.000 0.237 154 R C 1.987 178.217 176.300 -0.116 0.000 1.131 154 R CA 1.489 57.317 56.100 -0.453 0.000 0.982 154 R CB -0.173 29.695 30.300 -0.721 0.000 0.868 154 R HN 0.445 nan 8.270 nan 0.000 0.453 155 E N -0.977 119.188 120.200 -0.059 0.000 2.086 155 E HA -0.081 4.267 4.350 -0.003 0.000 0.190 155 E C 2.016 178.648 176.600 0.053 0.000 0.975 155 E CA 1.671 58.069 56.400 -0.003 0.000 0.813 155 E CB -0.143 29.549 29.700 -0.013 0.000 0.768 155 E HN 0.361 nan 8.360 nan 0.000 0.457 156 T N -1.444 113.162 114.554 0.086 0.000 3.067 156 T HA -0.002 4.346 4.350 -0.003 0.000 0.261 156 T C 0.394 175.227 174.700 0.221 0.000 1.110 156 T CA -0.093 62.082 62.100 0.124 0.000 1.113 156 T CB -0.209 68.730 68.868 0.118 0.000 0.917 156 T HN -0.029 nan 8.240 nan 0.000 0.499 157 F N 3.523 123.516 119.950 0.072 0.000 2.411 157 F HA 0.462 4.988 4.527 -0.002 0.000 0.355 157 F C -0.170 175.712 175.800 0.138 0.000 1.117 157 F CA -2.539 55.541 58.000 0.135 0.000 1.139 157 F CB 0.817 39.962 39.000 0.241 0.000 1.120 157 F HN 0.003 nan 8.300 nan 0.000 0.493 158 D N 4.593 124.732 120.400 -0.436 0.000 2.352 158 D HA 0.022 4.660 4.640 -0.003 0.000 0.245 158 D C 1.123 176.710 176.300 -1.189 0.000 1.224 158 D CA -0.008 53.628 54.000 -0.606 0.000 0.879 158 D CB 0.203 40.798 40.800 -0.342 0.000 1.057 158 D HN 0.682 nan 8.370 nan 0.000 0.491 159 H N 2.105 120.740 119.070 -0.725 0.000 2.543 159 H HA 0.012 4.566 4.556 -0.003 0.000 0.286 159 H C 0.670 175.785 175.328 -0.355 0.000 1.037 159 H CA 1.071 56.769 56.048 -0.585 0.000 1.250 159 H CB -0.077 29.624 29.762 -0.102 0.000 1.373 159 H HN 0.509 nan 8.280 nan 0.000 0.580 160 E N 0.155 120.165 120.200 -0.316 0.000 2.478 160 E HA 0.264 4.612 4.350 -0.003 0.000 0.194 160 E C 0.738 177.281 176.600 -0.095 0.000 1.045 160 E CA 0.247 56.574 56.400 -0.121 0.000 0.868 160 E CB 0.415 30.042 29.700 -0.121 0.000 0.885 160 E HN 0.604 nan 8.360 nan 0.000 0.505 161 A N 1.295 124.008 122.820 -0.179 0.000 2.247 161 A HA 0.372 4.690 4.320 -0.003 0.000 0.313 161 A C 0.092 177.788 177.584 0.186 0.000 1.109 161 A CA -0.518 51.507 52.037 -0.019 0.000 0.890 161 A CB 1.077 20.053 19.000 -0.041 0.000 1.239 161 A HN 0.052 nan 8.150 nan 0.000 0.506 162 S N -0.532 115.293 115.700 0.208 0.000 2.488 162 S HA 0.152 4.620 4.470 -0.003 0.000 0.278 162 S C 0.926 175.739 174.600 0.356 0.000 1.259 162 S CA -0.460 57.866 58.200 0.210 0.000 1.061 162 S CB -0.076 63.190 63.200 0.109 0.000 0.910 162 S HN 0.891 nan 8.310 nan 0.000 0.491 163 L N 6.952 128.342 121.223 0.278 0.000 2.141 163 L HA 0.056 4.394 4.340 -0.003 0.000 0.209 163 L C 1.466 178.441 176.870 0.174 0.000 1.094 163 L CA 1.868 56.703 54.840 -0.008 0.000 0.763 163 L CB -0.938 41.066 42.059 -0.092 0.000 0.908 163 L HN 0.834 nan 8.230 nan 0.000 0.437 164 Y N -0.190 120.085 120.300 -0.042 0.000 2.224 164 Y HA -0.102 4.447 4.550 -0.002 0.000 0.289 164 Y C 2.598 178.545 175.900 0.078 0.000 1.146 164 Y CA 0.645 58.689 58.100 -0.093 0.000 1.182 164 Y CB -1.369 36.800 38.460 -0.486 0.000 0.983 164 Y HN 0.296 nan 8.280 nan 0.000 0.524 165 A N -0.140 122.817 122.820 0.230 0.000 1.930 165 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 165 A C 2.195 179.889 177.584 0.184 0.000 1.175 165 A CA 1.812 53.961 52.037 0.187 0.000 0.627 165 A CB -0.587 18.507 19.000 0.157 0.000 0.815 165 A HN 0.379 nan 8.150 nan 0.000 0.443 166 E N 0.391 120.701 120.200 0.183 0.000 2.077 166 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 166 E C 1.673 178.328 176.600 0.092 0.000 0.989 166 E CA 1.508 57.988 56.400 0.133 0.000 0.800 166 E CB -0.401 29.332 29.700 0.055 0.000 0.746 166 E HN 0.628 nan 8.360 nan 0.000 0.452 167 I N 0.141 120.770 120.570 0.098 0.000 2.252 167 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 167 I C 2.578 178.785 176.117 0.150 0.000 1.102 167 I CA 1.143 62.514 61.300 0.118 0.000 1.385 167 I CB -0.263 37.801 38.000 0.107 0.000 1.064 167 I HN 0.081 nan 8.210 nan 0.000 0.414 168 R N 0.631 121.265 120.500 0.222 0.000 2.091 168 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 168 R C 2.497 178.866 176.300 0.114 0.000 1.136 168 R CA 1.842 58.047 56.100 0.173 0.000 0.959 168 R CB -0.494 29.927 30.300 0.202 0.000 0.856 168 R HN 0.460 nan 8.270 nan 0.000 0.437 169 S N 0.584 116.353 115.700 0.116 0.000 2.469 169 S HA -0.106 4.362 4.470 -0.003 0.000 0.238 169 S C 1.596 176.244 174.600 0.080 0.000 0.998 169 S CA 0.795 59.051 58.200 0.093 0.000 0.957 169 S CB -0.070 63.191 63.200 0.101 0.000 0.764 169 S HN 0.279 nan 8.310 nan 0.000 0.514 170 R N 0.603 121.154 120.500 0.085 0.000 2.334 170 R HA 0.324 4.662 4.340 -0.003 0.000 0.220 170 R C 1.320 177.647 176.300 0.045 0.000 0.917 170 R CA 0.381 56.525 56.100 0.073 0.000 1.073 170 R CB -0.090 30.275 30.300 0.108 0.000 1.056 170 R HN 0.547 nan 8.270 nan 0.000 0.506 171 G N 1.349 110.174 108.800 0.041 0.000 2.137 171 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.237 171 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.237 171 G C 0.008 174.907 174.900 -0.001 0.000 1.002 171 G CA -0.327 44.786 45.100 0.020 0.000 0.702 171 G HN 0.257 nan 8.290 nan 0.000 0.515 172 I N 1.137 121.704 120.570 -0.006 0.000 2.355 172 I HA 0.630 4.798 4.170 -0.003 0.000 0.288 172 I C 0.574 176.628 176.117 -0.106 0.000 0.999 172 I CA -0.611 60.644 61.300 -0.076 0.000 1.163 172 I CB 1.782 39.726 38.000 -0.095 0.000 1.316 172 I HN 0.269 nan 8.210 nan 0.000 0.454 173 A N 6.400 129.158 122.820 -0.102 0.000 2.306 173 A HA 0.675 4.993 4.320 -0.003 0.000 0.314 173 A C -0.809 176.702 177.584 -0.122 0.000 1.164 173 A CA -0.340 51.679 52.037 -0.030 0.000 0.822 173 A CB 0.313 19.323 19.000 0.016 0.000 1.130 173 A HN 0.566 nan 8.150 nan 0.000 0.496 174 F N 2.185 122.105 119.950 -0.049 0.000 2.404 174 F HA 0.255 4.782 4.527 -0.001 0.000 0.359 174 F C 1.380 177.172 175.800 -0.013 0.000 1.134 174 F CA 0.421 58.376 58.000 -0.075 0.000 1.160 174 F CB 1.244 40.150 39.000 -0.156 0.000 1.186 174 F HN 0.669 nan 8.300 nan 0.000 0.526 175 T N 1.612 116.229 114.554 0.104 0.000 3.042 175 T HA 0.113 4.461 4.350 -0.003 0.000 0.245 175 T C 0.530 175.296 174.700 0.109 0.000 1.029 175 T CA 0.099 62.252 62.100 0.089 0.000 1.120 175 T CB 0.212 69.107 68.868 0.046 0.000 0.917 175 T HN 0.354 nan 8.240 nan 0.000 0.467 176 R N 2.137 122.729 120.500 0.153 0.000 2.564 176 R HA 0.461 4.799 4.340 -0.003 0.000 0.284 176 R C -1.401 175.056 176.300 0.263 0.000 1.031 176 R CA -0.383 55.821 56.100 0.175 0.000 0.904 176 R CB 1.531 31.903 30.300 0.120 0.000 1.199 176 R HN 0.251 nan 8.270 nan 0.000 0.443 177 T N -0.214 114.463 114.554 0.206 0.000 2.918 177 T HA 0.633 4.981 4.350 -0.003 0.000 0.286 177 T C -0.612 174.192 174.700 0.172 0.000 1.026 177 T CA -0.730 61.489 62.100 0.198 0.000 1.031 177 T CB 1.928 70.891 68.868 0.158 0.000 1.046 177 T HN 0.187 nan 8.240 nan 0.000 0.479 178 V N 2.427 122.443 119.914 0.171 0.000 2.447 178 V HA 0.420 4.538 4.120 -0.003 0.000 0.292 178 V C -1.009 175.134 176.094 0.081 0.000 1.021 178 V CA -0.828 61.550 62.300 0.130 0.000 0.850 178 V CB 1.457 33.388 31.823 0.179 0.000 1.005 178 V HN 0.945 nan 8.190 nan 0.000 0.426 179 D N 2.722 123.147 120.400 0.042 0.000 2.198 179 D HA 0.646 5.284 4.640 -0.003 0.000 0.247 179 D C 0.111 176.410 176.300 -0.000 0.000 1.010 179 D CA -0.007 53.995 54.000 0.004 0.000 0.880 179 D CB 2.517 43.290 40.800 -0.045 0.000 1.209 179 D HN 0.664 nan 8.370 nan 0.000 0.451 180 T N -1.131 113.420 114.554 -0.004 0.000 2.856 180 T HA 0.757 5.105 4.350 -0.003 0.000 0.283 180 T C -0.030 174.662 174.700 -0.014 0.000 1.008 180 T CA -0.772 61.327 62.100 -0.001 0.000 0.997 180 T CB 0.889 69.767 68.868 0.016 0.000 0.992 180 T HN 0.224 nan 8.240 nan 0.000 0.454 181 I N 2.383 122.951 120.570 -0.003 0.000 2.466 181 I HA 0.479 4.648 4.170 -0.003 0.000 0.289 181 I C -0.643 175.523 176.117 0.082 0.000 1.026 181 I CA -0.726 60.586 61.300 0.021 0.000 1.078 181 I CB 1.838 39.828 38.000 -0.018 0.000 1.249 181 I HN 0.675 nan 8.210 nan 0.000 0.429 182 D N 3.011 123.483 120.400 0.120 0.000 2.523 182 D HA 0.401 5.039 4.640 -0.003 0.000 0.236 182 D C -0.485 175.889 176.300 0.123 0.000 1.094 182 D CA -0.259 53.801 54.000 0.100 0.000 0.942 182 D CB 2.655 43.493 40.800 0.064 0.000 1.447 182 D HN 0.514 nan 8.370 nan 0.000 0.479 183 T N -1.904 112.682 114.554 0.054 0.000 2.902 183 T HA 0.787 5.135 4.350 -0.003 0.000 0.280 183 T C -0.166 174.542 174.700 0.015 0.000 0.992 183 T CA -0.527 61.574 62.100 0.001 0.000 1.015 183 T CB 1.710 70.546 68.868 -0.053 0.000 1.044 183 T HN 0.520 nan 8.240 nan 0.000 0.520 184 A N 1.061 123.882 122.820 0.002 0.000 2.581 184 A HA 0.726 5.044 4.320 -0.003 0.000 0.290 184 A C -1.617 175.966 177.584 -0.002 0.000 1.119 184 A CA -1.129 50.913 52.037 0.010 0.000 0.670 184 A CB 1.022 20.040 19.000 0.030 0.000 1.280 184 A HN 0.881 nan 8.150 nan 0.000 0.425 185 L N 1.266 122.489 121.223 0.000 0.000 2.354 185 L HA 0.622 4.960 4.340 -0.003 0.000 0.269 185 L C -2.228 174.643 176.870 0.001 0.000 1.005 185 L CA -1.945 52.893 54.840 -0.002 0.000 0.819 185 L CB 2.334 44.389 42.059 -0.006 0.000 1.311 185 L HN 0.567 nan 8.230 nan 0.000 0.423 186 P HA 0.159 nan 4.420 nan 0.000 0.278 186 P C -1.428 175.870 177.300 -0.005 0.000 1.238 186 P CA -0.481 62.617 63.100 -0.002 0.000 0.794 186 P CB 1.006 32.704 31.700 -0.003 0.000 0.955 187 D N 1.010 121.406 120.400 -0.007 0.000 2.414 187 D HA 0.170 4.809 4.640 -0.003 0.000 0.251 187 D C 1.365 177.660 176.300 -0.008 0.000 1.252 187 D CA -0.516 53.480 54.000 -0.007 0.000 0.999 187 D CB -0.130 40.666 40.800 -0.007 0.000 1.093 187 D HN 0.289 nan 8.370 nan 0.000 0.515 188 A N -0.119 122.696 122.820 -0.008 0.000 1.908 188 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 188 A C 2.227 179.805 177.584 -0.011 0.000 1.181 188 A CA 2.127 54.160 52.037 -0.008 0.000 0.627 188 A CB -0.793 18.203 19.000 -0.007 0.000 0.818 188 A HN 0.661 nan 8.150 nan 0.000 0.445 189 R N -0.218 120.274 120.500 -0.013 0.000 2.066 189 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 189 R C 2.009 178.296 176.300 -0.021 0.000 1.131 189 R CA 1.703 57.793 56.100 -0.017 0.000 0.955 189 R CB -0.290 29.999 30.300 -0.019 0.000 0.851 189 R HN 0.658 nan 8.270 nan 0.000 0.432 190 E N -0.007 120.180 120.200 -0.021 0.000 2.110 190 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 190 E C 1.931 178.519 176.600 -0.020 0.000 0.988 190 E CA 1.185 57.570 56.400 -0.026 0.000 0.804 190 E CB -0.090 29.596 29.700 -0.024 0.000 0.745 190 E HN 0.479 nan 8.360 nan 0.000 0.458 191 A N 1.454 124.266 122.820 -0.013 0.000 1.877 191 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 191 A C 2.401 179.979 177.584 -0.010 0.000 1.186 191 A CA 1.634 53.665 52.037 -0.009 0.000 0.620 191 A CB -0.676 18.320 19.000 -0.007 0.000 0.822 191 A HN 0.294 nan 8.150 nan 0.000 0.443 192 A N -0.367 122.446 122.820 -0.012 0.000 1.933 192 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 192 A C 2.127 179.702 177.584 -0.015 0.000 1.175 192 A CA 1.480 53.510 52.037 -0.012 0.000 0.628 192 A CB -0.579 18.414 19.000 -0.012 0.000 0.814 192 A HN 0.470 nan 8.150 nan 0.000 0.444 193 L N -1.172 120.038 121.223 -0.022 0.000 2.201 193 L HA -0.016 4.322 4.340 -0.003 0.000 0.212 193 L C 1.517 178.372 176.870 -0.025 0.000 1.105 193 L CA 0.739 55.561 54.840 -0.029 0.000 0.775 193 L CB -0.148 41.886 42.059 -0.042 0.000 0.913 193 L HN 0.336 nan 8.230 nan 0.000 0.440 194 L N -1.038 120.174 121.223 -0.018 0.000 2.959 194 L HA 0.322 4.660 4.340 -0.003 0.000 0.259 194 L C 1.091 177.962 176.870 0.000 0.000 1.185 194 L CA 0.083 54.916 54.840 -0.011 0.000 0.998 194 L CB 0.337 42.389 42.059 -0.011 0.000 1.337 194 L HN 0.309 nan 8.230 nan 0.000 0.555 195 G N 1.222 110.021 108.800 -0.002 0.000 2.249 195 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.273 195 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.273 195 G C 0.221 175.123 174.900 0.003 0.000 1.036 195 G CA 0.445 45.545 45.100 0.001 0.000 0.824 195 G HN 0.530 nan 8.290 nan 0.000 0.504 196 A N -0.775 122.046 122.820 0.002 0.000 2.347 196 A HA 0.929 5.247 4.320 -0.003 0.000 0.301 196 A C 0.021 177.605 177.584 -0.000 0.000 1.163 196 A CA 0.228 52.267 52.037 0.003 0.000 0.860 196 A CB 1.228 20.231 19.000 0.005 0.000 1.367 196 A HN 0.888 nan 8.150 nan 0.000 0.461 197 D N -2.516 117.884 120.400 -0.001 0.000 2.585 197 D HA 0.560 5.198 4.640 -0.003 0.000 0.254 197 D C 0.618 176.916 176.300 -0.003 0.000 1.067 197 D CA 0.026 54.025 54.000 -0.002 0.000 1.090 197 D CB 1.036 41.835 40.800 -0.002 0.000 1.408 197 D HN 0.537 nan 8.370 nan 0.000 0.554 198 A N -0.602 122.215 122.820 -0.004 0.000 2.131 198 A HA -0.151 4.167 4.320 -0.003 0.000 0.220 198 A C 1.724 179.305 177.584 -0.006 0.000 1.158 198 A CA 1.173 53.207 52.037 -0.004 0.000 0.665 198 A CB -0.634 18.364 19.000 -0.004 0.000 0.795 198 A HN 0.509 nan 8.150 nan 0.000 0.460 199 R N -1.145 119.351 120.500 -0.006 0.000 2.365 199 R HA 0.091 4.429 4.340 -0.003 0.000 0.223 199 R C -0.202 176.091 176.300 -0.011 0.000 0.899 199 R CA 0.179 56.274 56.100 -0.009 0.000 1.059 199 R CB 0.099 30.394 30.300 -0.008 0.000 1.086 199 R HN 0.269 nan 8.270 nan 0.000 0.522 200 T N 4.320 118.869 114.554 -0.008 0.000 2.793 200 T HA 0.074 4.422 4.350 -0.003 0.000 0.289 200 T C -2.392 172.299 174.700 -0.015 0.000 0.956 200 T CA -0.757 61.338 62.100 -0.008 0.000 1.177 200 T CB 0.726 69.594 68.868 0.000 0.000 0.897 200 T HN -0.073 nan 8.240 nan 0.000 0.533 201 P HA 0.207 nan 4.420 nan 0.000 0.271 201 P C -0.375 176.892 177.300 -0.056 0.000 1.220 201 P CA -0.148 62.918 63.100 -0.057 0.000 0.768 201 P CB 0.468 32.117 31.700 -0.085 0.000 0.848 202 M N 2.813 122.384 119.600 -0.048 0.000 2.602 202 M HA 0.446 4.924 4.480 -0.003 0.000 0.312 202 M C -0.383 175.917 176.300 0.000 0.000 1.181 202 M CA -0.759 54.553 55.300 0.020 0.000 0.910 202 M CB 0.842 33.481 32.600 0.064 0.000 1.723 202 M HN 0.108 nan 8.290 nan 0.000 0.459 203 F N 2.034 122.085 119.950 0.168 0.000 2.385 203 F HA 0.547 5.072 4.527 -0.003 0.000 0.336 203 F C -0.121 175.784 175.800 0.175 0.000 1.100 203 F CA -0.614 57.508 58.000 0.203 0.000 1.116 203 F CB 1.075 40.297 39.000 0.370 0.000 1.166 203 F HN 0.378 nan 8.300 nan 0.000 0.511 204 L N 5.295 126.714 121.223 0.325 0.000 2.377 204 L HA 0.573 4.911 4.340 -0.003 0.000 0.270 204 L C -1.694 175.257 176.870 0.135 0.000 0.991 204 L CA -0.411 54.535 54.840 0.177 0.000 0.851 204 L CB 0.716 42.835 42.059 0.099 0.000 1.218 204 L HN 0.412 nan 8.230 nan 0.000 0.420 205 L N 4.971 126.257 121.223 0.104 0.000 2.309 205 L HA 0.579 4.917 4.340 -0.003 0.000 0.282 205 L C -0.166 176.713 176.870 0.015 0.000 1.036 205 L CA -0.061 54.792 54.840 0.022 0.000 0.806 205 L CB 1.540 43.578 42.059 -0.035 0.000 1.220 205 L HN 0.563 nan 8.230 nan 0.000 0.429 206 N N 2.895 121.599 118.700 0.007 0.000 2.354 206 N HA 0.460 5.198 4.740 -0.003 0.000 0.287 206 N C -1.167 174.352 175.510 0.016 0.000 1.016 206 N CA -0.596 52.462 53.050 0.012 0.000 0.871 206 N CB 2.661 41.158 38.487 0.016 0.000 1.299 206 N HN 0.497 nan 8.380 nan 0.000 0.482 207 R N 1.568 122.083 120.500 0.025 0.000 2.686 207 R HA 0.624 4.962 4.340 -0.003 0.000 0.286 207 R C -1.556 174.757 176.300 0.021 0.000 0.969 207 R CA -0.569 55.554 56.100 0.039 0.000 0.898 207 R CB 1.239 31.580 30.300 0.069 0.000 1.183 207 R HN 0.177 nan 8.270 nan 0.000 0.456 208 V N 2.655 122.573 119.914 0.006 0.000 2.495 208 V HA 0.467 4.585 4.120 -0.003 0.000 0.298 208 V C -0.516 175.464 176.094 -0.189 0.000 1.031 208 V CA -0.708 61.515 62.300 -0.128 0.000 0.871 208 V CB 1.941 33.667 31.823 -0.163 0.000 0.988 208 V HN 0.849 nan 8.190 nan 0.000 0.432 209 S N 3.116 118.638 115.700 -0.297 0.000 2.537 209 S HA 0.835 5.303 4.470 -0.003 0.000 0.301 209 S C -1.374 172.916 174.600 -0.517 0.000 1.092 209 S CA -0.485 57.597 58.200 -0.198 0.000 1.048 209 S CB 1.317 64.542 63.200 0.042 0.000 1.053 209 S HN 0.561 nan 8.310 nan 0.000 0.501 210 Y N 0.978 121.248 120.300 -0.049 0.000 2.477 210 Y HA 0.390 4.936 4.550 -0.005 0.000 0.347 210 Y C 0.211 176.030 175.900 -0.136 0.000 0.981 210 Y CA -1.240 56.811 58.100 -0.083 0.000 1.033 210 Y CB 1.266 39.704 38.460 -0.037 0.000 1.245 210 Y HN 0.695 nan 8.280 nan 0.000 0.455 211 D N -0.139 120.253 120.400 -0.013 0.000 2.511 211 D HA 0.029 4.667 4.640 -0.003 0.000 0.276 211 D C 1.083 177.369 176.300 -0.023 0.000 1.220 211 D CA -0.481 53.461 54.000 -0.097 0.000 1.077 211 D CB 0.361 41.069 40.800 -0.152 0.000 1.126 211 D HN 0.556 nan 8.370 nan 0.000 0.583 212 Q N -0.592 119.186 119.800 -0.037 0.000 2.291 212 Q HA -0.145 4.193 4.340 -0.003 0.000 0.206 212 Q C -0.136 175.856 176.000 -0.013 0.000 0.976 212 Q CA 1.296 57.089 55.803 -0.016 0.000 0.875 212 Q CB -0.351 28.378 28.738 -0.016 0.000 0.927 212 Q HN 0.481 nan 8.270 nan 0.000 0.450 213 D N 0.987 121.376 120.400 -0.017 0.000 2.342 213 D HA 0.056 4.694 4.640 -0.003 0.000 0.221 213 D C -0.370 175.929 176.300 -0.003 0.000 1.101 213 D CA 0.196 54.187 54.000 -0.014 0.000 0.837 213 D CB -0.015 40.772 40.800 -0.021 0.000 0.938 213 D HN 0.178 nan 8.370 nan 0.000 0.508 214 D N -0.007 120.403 120.400 0.015 0.000 2.870 214 D HA -0.167 4.472 4.640 -0.003 0.000 0.228 214 D C -0.822 175.549 176.300 0.119 0.000 1.147 214 D CA 0.288 54.312 54.000 0.041 0.000 0.757 214 D CB -0.955 39.818 40.800 -0.045 0.000 1.091 214 D HN 0.008 nan 8.370 nan 0.000 0.429 215 V N 0.150 120.120 119.914 0.094 0.000 2.481 215 V HA 0.724 4.842 4.120 -0.003 0.000 0.286 215 V C 1.117 177.250 176.094 0.065 0.000 1.042 215 V CA -0.562 61.783 62.300 0.074 0.000 0.928 215 V CB 1.561 33.378 31.823 -0.010 0.000 0.986 215 V HN 0.388 nan 8.190 nan 0.000 0.462 216 A N 4.590 127.431 122.820 0.036 0.000 2.511 216 A HA 0.393 4.711 4.320 -0.003 0.000 0.242 216 A C 0.874 178.362 177.584 -0.161 0.000 1.069 216 A CA 0.162 52.084 52.037 -0.192 0.000 0.763 216 A CB -0.080 18.806 19.000 -0.190 0.000 1.001 216 A HN 0.847 nan 8.150 nan 0.000 0.498 217 I N 0.414 120.850 120.570 -0.224 0.000 2.628 217 I HA 0.105 4.273 4.170 -0.003 0.000 0.255 217 I C 0.873 176.991 176.117 0.001 0.000 1.119 217 I CA 0.970 62.196 61.300 -0.123 0.000 1.448 217 I CB 0.092 37.870 38.000 -0.369 0.000 1.133 217 I HN 0.911 nan 8.210 nan 0.000 0.438 218 E N -0.073 120.084 120.200 -0.072 0.000 2.401 218 E HA 0.300 4.648 4.350 -0.003 0.000 0.280 218 E C -1.135 175.436 176.600 -0.047 0.000 1.039 218 E CA -0.894 55.502 56.400 -0.007 0.000 0.814 218 E CB 1.383 31.114 29.700 0.051 0.000 1.275 218 E HN -0.198 nan 8.360 nan 0.000 0.448 219 Q N 2.021 121.814 119.800 -0.011 0.000 2.330 219 Q HA 0.399 4.737 4.340 -0.003 0.000 0.269 219 Q C -1.494 174.514 176.000 0.013 0.000 1.022 219 Q CA -0.609 55.187 55.803 -0.011 0.000 0.796 219 Q CB 1.964 30.695 28.738 -0.010 0.000 1.271 219 Q HN 0.680 nan 8.270 nan 0.000 0.450 220 R N 3.271 123.785 120.500 0.024 0.000 2.561 220 R HA 0.469 4.807 4.340 -0.003 0.000 0.297 220 R C -1.040 175.262 176.300 0.004 0.000 0.969 220 R CA -0.525 55.589 56.100 0.022 0.000 0.879 220 R CB 1.476 31.814 30.300 0.064 0.000 1.178 220 R HN 0.581 nan 8.270 nan 0.000 0.445 221 R N 2.549 123.036 120.500 -0.021 0.000 2.338 221 R HA 0.380 4.718 4.340 -0.003 0.000 0.317 221 R C -1.390 174.864 176.300 -0.078 0.000 0.968 221 R CA -0.347 55.733 56.100 -0.032 0.000 0.849 221 R CB 1.564 31.846 30.300 -0.030 0.000 1.128 221 R HN 0.615 nan 8.270 nan 0.000 0.448 222 S N 4.936 120.586 115.700 -0.084 0.000 2.605 222 S HA 0.338 4.806 4.470 -0.003 0.000 0.308 222 S C -1.220 173.257 174.600 -0.204 0.000 1.113 222 S CA -0.710 57.348 58.200 -0.236 0.000 1.049 222 S CB 1.569 64.636 63.200 -0.222 0.000 1.001 222 S HN 0.556 nan 8.310 nan 0.000 0.480 223 L N 4.393 125.452 121.223 -0.273 0.000 2.294 223 L HA 0.601 4.939 4.340 -0.003 0.000 0.283 223 L C -1.866 174.914 176.870 -0.150 0.000 1.015 223 L CA -0.241 54.539 54.840 -0.101 0.000 0.831 223 L CB 0.203 42.225 42.059 -0.061 0.000 1.217 223 L HN 0.609 nan 8.230 nan 0.000 0.420 224 Y N 3.530 123.923 120.300 0.154 0.000 2.409 224 Y HA 0.545 5.093 4.550 -0.003 0.000 0.339 224 Y C 0.270 176.271 175.900 0.169 0.000 1.033 224 Y CA -0.736 57.459 58.100 0.157 0.000 1.094 224 Y CB 1.497 40.103 38.460 0.244 0.000 1.210 224 Y HN 0.418 nan 8.280 nan 0.000 0.456 225 R N 1.021 121.681 120.500 0.267 0.000 2.449 225 R HA 0.092 4.430 4.340 -0.003 0.000 0.296 225 R C 1.245 177.656 176.300 0.185 0.000 1.047 225 R CA 0.480 56.678 56.100 0.162 0.000 1.018 225 R CB 0.467 30.830 30.300 0.104 0.000 0.962 225 R HN 1.097 nan 8.270 nan 0.000 0.428 226 G N 2.614 111.466 108.800 0.087 0.000 2.450 226 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.220 226 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.220 226 G C 0.861 175.793 174.900 0.053 0.000 1.130 226 G CA 0.899 46.002 45.100 0.005 0.000 0.760 226 G HN 0.763 nan 8.290 nan 0.000 0.557 227 D N -0.399 120.025 120.400 0.039 0.000 2.363 227 D HA 0.012 4.650 4.640 -0.003 0.000 0.226 227 D C 1.962 178.288 176.300 0.043 0.000 1.020 227 D CA 0.281 54.300 54.000 0.032 0.000 0.892 227 D CB -0.162 40.649 40.800 0.019 0.000 0.900 227 D HN 0.343 nan 8.370 nan 0.000 0.531 228 R N -1.750 118.790 120.500 0.066 0.000 2.509 228 R HA 0.356 4.694 4.340 -0.003 0.000 0.297 228 R C -0.315 175.996 176.300 0.018 0.000 0.951 228 R CA -0.329 55.803 56.100 0.053 0.000 1.103 228 R CB 0.588 30.935 30.300 0.078 0.000 1.283 228 R HN 0.111 nan 8.270 nan 0.000 0.534 229 M N -0.033 119.575 119.600 0.013 0.000 2.378 229 M HA 0.375 4.853 4.480 -0.003 0.000 0.289 229 M C -1.622 174.586 176.300 -0.153 0.000 1.136 229 M CA -0.022 55.175 55.300 -0.172 0.000 0.917 229 M CB 2.523 34.930 32.600 -0.322 0.000 1.669 229 M HN -0.143 nan 8.290 nan 0.000 0.461 230 T N 4.326 118.667 114.554 -0.356 0.000 2.861 230 T HA 0.714 5.063 4.350 -0.003 0.000 0.287 230 T C -1.335 173.008 174.700 -0.595 0.000 1.003 230 T CA -0.173 61.760 62.100 -0.279 0.000 0.977 230 T CB 0.644 69.445 68.868 -0.111 0.000 0.996 230 T HN 0.417 nan 8.240 nan 0.000 0.448 231 F N 2.256 122.051 119.950 -0.258 0.000 2.422 231 F HA 0.601 5.127 4.527 -0.002 0.000 0.333 231 F C 1.149 176.872 175.800 -0.128 0.000 1.095 231 F CA -0.707 57.139 58.000 -0.257 0.000 1.038 231 F CB 1.709 40.477 39.000 -0.386 0.000 1.156 231 F HN 0.510 nan 8.300 nan 0.000 0.483 232 T N 0.061 114.669 114.554 0.089 0.000 2.887 232 T HA 0.900 5.248 4.350 -0.003 0.000 0.288 232 T C -0.998 173.733 174.700 0.050 0.000 1.021 232 T CA -0.887 61.241 62.100 0.047 0.000 1.000 232 T CB 1.802 70.677 68.868 0.011 0.000 1.034 232 T HN 0.920 nan 8.240 nan 0.000 0.467 233 A N 2.241 125.079 122.820 0.031 0.000 2.429 233 A HA 0.663 4.981 4.320 -0.003 0.000 0.289 233 A C -0.916 176.672 177.584 0.008 0.000 1.043 233 A CA -0.754 51.297 52.037 0.022 0.000 0.722 233 A CB 1.478 20.487 19.000 0.016 0.000 1.243 233 A HN 0.912 nan 8.150 nan 0.000 0.415 234 V N 4.260 124.181 119.914 0.011 0.000 2.370 234 V HA 0.558 4.676 4.120 -0.003 0.000 0.283 234 V C -0.090 175.996 176.094 -0.014 0.000 1.023 234 V CA -0.274 62.014 62.300 -0.020 0.000 0.857 234 V CB 1.238 33.062 31.823 0.002 0.000 0.985 234 V HN 0.883 nan 8.190 nan 0.000 0.443 235 M N 4.399 123.950 119.600 -0.080 0.000 2.456 235 M HA 0.591 5.070 4.480 -0.003 0.000 0.324 235 M C -0.777 175.421 176.300 -0.169 0.000 1.124 235 M CA -0.424 54.852 55.300 -0.040 0.000 0.959 235 M CB 2.035 34.627 32.600 -0.014 0.000 1.692 235 M HN 0.610 nan 8.290 nan 0.000 0.444 236 H N 0.248 119.325 119.070 0.010 0.000 2.569 236 H HA 0.487 5.041 4.556 -0.003 0.000 0.357 236 H C 0.459 175.792 175.328 0.008 0.000 1.153 236 H CA -0.365 55.688 56.048 0.009 0.000 1.193 236 H CB 2.219 31.986 29.762 0.009 0.000 1.602 236 H HN 0.875 nan 8.280 nan 0.000 0.523 237 A N 2.652 125.539 122.820 0.112 0.000 1.897 237 A HA -0.131 4.187 4.320 -0.003 0.000 0.215 237 A C 2.419 180.043 177.584 0.066 0.000 1.181 237 A CA 1.823 53.899 52.037 0.066 0.000 0.620 237 A CB -0.702 18.323 19.000 0.042 0.000 0.821 237 A HN 0.768 nan 8.150 nan 0.000 0.443 238 K N -0.868 119.578 120.400 0.077 0.000 2.103 238 K HA -0.027 4.291 4.320 -0.003 0.000 0.207 238 K C 0.996 177.615 176.600 0.033 0.000 1.048 238 K CA 2.063 58.377 56.287 0.045 0.000 0.930 238 K CB -1.839 30.681 32.500 0.034 0.000 0.716 238 K HN 1.063 nan 8.250 nan 0.000 0.444 239 N N 0.000 118.727 118.700 0.045 0.000 1.763 239 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 239 N CA 0.000 53.068 53.050 0.029 0.000 0.885 239 N CB 0.000 38.491 38.487 0.006 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667