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 3lcr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDYFGELFLQ AMRTGELAQA QQLMAGAAQL RLKYGXXXXX EAVPEIVRLG DATA SEQUENCE RGQLGPQLIL VCPTVMTTGP QVYSRLAEEL DAGRRVSALV PPGFHGGQAL DATA SEQUENCE PATLTVLVRS LADVVQAEVA DGEFALAGHS SGGVVAYEVA RELEARGLAP DATA SEQUENCE RGVVLIDSYS FDGDGGRPEE LFRSALNERF VEYLRLTGGG NLSQRITAQV DATA SEQUENCE WCLELLRGWR PEGLTAPTLY VRPAQPLVEQ EKPEWRGDVL AAMGQVVEAP DATA SEQUENCE GDHFTIIEGE HVASTAHIVG DWLREAHA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.632 174.600 0.053 0.000 1.055 3 S CA 0.000 58.220 58.200 0.034 0.000 1.107 3 S CB 0.000 63.216 63.200 0.026 0.000 0.593 4 D N -0.685 119.754 120.400 0.064 0.000 2.252 4 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 4 D C 0.725 177.119 176.300 0.157 0.000 1.009 4 D CA -0.721 53.344 54.000 0.109 0.000 0.870 4 D CB 1.046 41.901 40.800 0.092 0.000 1.251 4 D HN 0.523 nan 8.370 nan 0.000 0.460 5 Y N 2.587 122.961 120.300 0.122 0.000 2.097 5 Y HA -0.188 4.361 4.550 -0.001 0.000 0.282 5 Y C 1.427 177.421 175.900 0.156 0.000 1.152 5 Y CA 1.648 59.827 58.100 0.132 0.000 1.136 5 Y CB -0.141 38.409 38.460 0.150 0.000 0.975 5 Y HN 0.576 nan 8.280 nan 0.000 0.498 6 F N -0.320 119.745 119.950 0.193 0.000 2.234 6 F HA -0.069 4.458 4.527 -0.001 0.000 0.299 6 F C 2.531 178.372 175.800 0.070 0.000 1.087 6 F CA 0.968 59.039 58.000 0.119 0.000 1.340 6 F CB -0.753 38.328 39.000 0.135 0.000 1.031 6 F HN 0.158 nan 8.300 nan 0.000 0.500 7 G N -0.334 108.602 108.800 0.226 0.000 2.440 7 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 7 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 7 G C 1.610 176.579 174.900 0.115 0.000 1.154 7 G CA 0.803 45.981 45.100 0.131 0.000 0.767 7 G HN 0.188 nan 8.290 nan 0.000 0.552 8 E N 0.340 120.551 120.200 0.018 0.000 2.106 8 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 8 E C 2.727 179.285 176.600 -0.071 0.000 0.984 8 E CA 0.366 56.739 56.400 -0.046 0.000 0.806 8 E CB -0.307 29.313 29.700 -0.134 0.000 0.750 8 E HN 0.456 nan 8.360 nan 0.000 0.458 9 L N -0.236 120.904 121.223 -0.137 0.000 2.083 9 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 9 L C 2.440 179.310 176.870 -0.001 0.000 1.083 9 L CA 0.960 55.717 54.840 -0.139 0.000 0.752 9 L CB -0.428 41.471 42.059 -0.266 0.000 0.899 9 L HN 0.075 nan 8.230 nan 0.000 0.433 10 F N 0.638 120.564 119.950 -0.041 0.000 2.113 10 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 10 F C 2.244 178.042 175.800 -0.002 0.000 1.103 10 F CA 1.433 59.437 58.000 0.007 0.000 1.248 10 F CB -0.039 38.992 39.000 0.053 0.000 0.999 10 F HN -0.135 nan 8.300 nan 0.000 0.475 11 L N -0.132 121.229 121.223 0.229 0.000 2.012 11 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 11 L C 2.538 179.396 176.870 -0.020 0.000 1.073 11 L CA 1.575 56.481 54.840 0.109 0.000 0.748 11 L CB -0.892 41.229 42.059 0.104 0.000 0.891 11 L HN 0.208 nan 8.230 nan 0.000 0.431 12 Q N 0.329 120.106 119.800 -0.039 0.000 2.061 12 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 12 Q C 2.220 178.163 176.000 -0.096 0.000 0.984 12 Q CA 2.174 57.936 55.803 -0.068 0.000 0.846 12 Q CB -0.410 28.279 28.738 -0.080 0.000 0.902 12 Q HN 0.432 nan 8.270 nan 0.000 0.421 13 A N 0.072 122.813 122.820 -0.132 0.000 1.948 13 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 13 A C 2.142 179.618 177.584 -0.180 0.000 1.177 13 A CA 2.043 53.982 52.037 -0.163 0.000 0.636 13 A CB -0.669 18.204 19.000 -0.211 0.000 0.815 13 A HN 0.539 nan 8.150 nan 0.000 0.449 14 M N -1.472 117.993 119.600 -0.224 0.000 2.108 14 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 14 M C 2.322 178.560 176.300 -0.102 0.000 1.066 14 M CA 1.713 56.906 55.300 -0.179 0.000 1.107 14 M CB -0.290 32.216 32.600 -0.157 0.000 1.356 14 M HN 0.305 nan 8.290 nan 0.000 0.406 15 R N -0.319 120.132 120.500 -0.081 0.000 2.235 15 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 15 R C 1.676 177.945 176.300 -0.053 0.000 1.059 15 R CA 1.558 57.624 56.100 -0.055 0.000 0.997 15 R CB -0.166 30.108 30.300 -0.044 0.000 0.884 15 R HN 0.499 nan 8.270 nan 0.000 0.462 16 T N -4.598 109.918 114.554 -0.064 0.000 3.044 16 T HA 0.226 4.576 4.350 -0.000 0.000 0.260 16 T C 1.126 175.795 174.700 -0.052 0.000 1.019 16 T CA 0.290 62.357 62.100 -0.054 0.000 0.921 16 T CB 1.187 70.022 68.868 -0.055 0.000 1.053 16 T HN 0.247 nan 8.240 nan 0.000 0.533 17 G N 1.880 110.644 108.800 -0.061 0.000 2.160 17 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.251 17 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.251 17 G C 0.388 175.254 174.900 -0.058 0.000 1.008 17 G CA 0.205 45.273 45.100 -0.054 0.000 0.724 17 G HN 0.524 nan 8.290 nan 0.000 0.514 18 E N -0.688 119.467 120.200 -0.075 0.000 2.499 18 E HA 0.211 4.561 4.350 -0.000 0.000 0.199 18 E C 2.150 178.690 176.600 -0.100 0.000 1.016 18 E CA -0.338 56.019 56.400 -0.072 0.000 0.933 18 E CB 0.320 29.980 29.700 -0.067 0.000 1.050 18 E HN 0.489 nan 8.360 nan 0.000 0.462 19 L N 1.110 122.256 121.223 -0.129 0.000 2.187 19 L HA -0.138 4.201 4.340 -0.000 0.000 0.213 19 L C 2.065 178.872 176.870 -0.105 0.000 1.100 19 L CA 1.812 56.540 54.840 -0.187 0.000 0.765 19 L CB -0.355 41.590 42.059 -0.190 0.000 0.904 19 L HN 0.088 nan 8.230 nan 0.000 0.437 20 A N -1.217 121.572 122.820 -0.052 0.000 1.883 20 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 20 A C 2.289 179.877 177.584 0.008 0.000 1.186 20 A CA 1.753 53.783 52.037 -0.013 0.000 0.624 20 A CB -0.685 18.310 19.000 -0.008 0.000 0.822 20 A HN 0.565 nan 8.150 nan 0.000 0.444 21 Q N -0.650 119.149 119.800 -0.002 0.000 2.124 21 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 21 Q C 2.360 178.391 176.000 0.052 0.000 0.977 21 Q CA 1.631 57.447 55.803 0.022 0.000 0.850 21 Q CB -0.439 28.303 28.738 0.008 0.000 0.901 21 Q HN 0.626 nan 8.270 nan 0.000 0.429 22 A N 0.155 122.986 122.820 0.019 0.000 1.930 22 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 22 A C 2.014 179.746 177.584 0.247 0.000 1.175 22 A CA 1.628 53.720 52.037 0.091 0.000 0.627 22 A CB -0.429 18.508 19.000 -0.106 0.000 0.815 22 A HN 0.329 nan 8.150 nan 0.000 0.443 23 Q N -0.538 119.370 119.800 0.180 0.000 2.084 23 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 23 Q C 2.211 178.319 176.000 0.181 0.000 0.978 23 Q CA 2.108 58.053 55.803 0.238 0.000 0.844 23 Q CB -0.302 28.532 28.738 0.160 0.000 0.898 23 Q HN 0.779 nan 8.270 nan 0.000 0.426 24 Q N -0.845 119.034 119.800 0.131 0.000 2.135 24 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 24 Q C 1.585 177.664 176.000 0.133 0.000 0.981 24 Q CA 1.247 57.117 55.803 0.112 0.000 0.856 24 Q CB -0.031 28.757 28.738 0.084 0.000 0.902 24 Q HN 0.320 nan 8.270 nan 0.000 0.425 25 L N -0.070 121.255 121.223 0.171 0.000 2.017 25 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 25 L C 2.303 179.278 176.870 0.176 0.000 1.073 25 L CA 1.603 56.569 54.840 0.210 0.000 0.745 25 L CB -0.714 41.536 42.059 0.318 0.000 0.894 25 L HN 0.378 nan 8.230 nan 0.000 0.432 26 M N -1.219 118.496 119.600 0.193 0.000 2.159 26 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 26 M C 2.420 178.775 176.300 0.093 0.000 1.063 26 M CA 1.739 57.111 55.300 0.119 0.000 1.110 26 M CB -1.486 31.186 32.600 0.121 0.000 1.374 26 M HN 0.302 nan 8.290 nan 0.000 0.411 27 A N 0.384 123.276 122.820 0.120 0.000 1.902 27 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 27 A C 2.459 180.108 177.584 0.108 0.000 1.181 27 A CA 2.042 54.152 52.037 0.121 0.000 0.623 27 A CB -1.444 17.625 19.000 0.114 0.000 0.818 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 G N -0.660 108.193 108.800 0.088 0.000 2.418 28 G HA2 0.031 3.991 3.960 -0.000 0.000 0.217 28 G HA3 0.031 3.991 3.960 -0.000 0.000 0.217 28 G C 1.733 176.645 174.900 0.021 0.000 1.158 28 G CA 1.402 46.539 45.100 0.062 0.000 0.771 28 G HN 0.794 nan 8.290 nan 0.000 0.545 29 A N 1.211 124.029 122.820 -0.004 0.000 1.902 29 A HA 0.282 4.601 4.320 -0.000 0.000 0.217 29 A C 2.813 180.353 177.584 -0.074 0.000 1.181 29 A CA 2.185 54.179 52.037 -0.072 0.000 0.623 29 A CB -0.779 18.153 19.000 -0.114 0.000 0.818 29 A HN 0.770 nan 8.150 nan 0.000 0.443 30 A N -1.068 121.741 122.820 -0.018 0.000 1.933 30 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 30 A C 2.135 179.670 177.584 -0.083 0.000 1.175 30 A CA 2.117 54.142 52.037 -0.020 0.000 0.628 30 A CB -0.495 18.610 19.000 0.175 0.000 0.814 30 A HN 0.518 nan 8.150 nan 0.000 0.444 31 Q N -0.194 119.630 119.800 0.041 0.000 2.084 31 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 31 Q C 1.830 177.773 176.000 -0.094 0.000 0.978 31 Q CA 1.533 57.358 55.803 0.036 0.000 0.844 31 Q CB -0.436 28.366 28.738 0.107 0.000 0.898 31 Q HN 0.665 nan 8.270 nan 0.000 0.426 32 L N -0.114 121.054 121.223 -0.092 0.000 2.217 32 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 32 L C 0.832 177.606 176.870 -0.160 0.000 1.107 32 L CA 0.254 55.029 54.840 -0.108 0.000 0.783 32 L CB -0.092 41.913 42.059 -0.089 0.000 0.919 32 L HN 0.088 nan 8.230 nan 0.000 0.442 33 R N 0.420 120.790 120.500 -0.218 0.000 2.698 33 R HA 0.036 4.376 4.340 -0.000 0.000 0.266 33 R C -0.159 175.986 176.300 -0.259 0.000 1.026 33 R CA -0.475 55.480 56.100 -0.242 0.000 1.102 33 R CB 0.330 30.452 30.300 -0.297 0.000 0.978 33 R HN -0.048 nan 8.270 nan 0.000 0.436 34 L N 2.754 123.864 121.223 -0.188 0.000 2.559 34 L HA -0.047 4.293 4.340 -0.000 0.000 0.282 34 L C -0.149 176.608 176.870 -0.189 0.000 1.232 34 L CA 1.463 56.213 54.840 -0.150 0.000 0.885 34 L CB 0.215 42.219 42.059 -0.091 0.000 1.131 34 L HN 0.445 nan 8.230 nan 0.000 0.498 35 K N 3.146 123.449 120.400 -0.161 0.000 2.340 35 K HA 0.527 4.847 4.320 -0.000 0.000 0.244 35 K C -1.454 175.141 176.600 -0.009 0.000 0.973 35 K CA -0.537 55.652 56.287 -0.163 0.000 0.828 35 K CB 1.940 34.278 32.500 -0.269 0.000 1.226 35 K HN 0.487 nan 8.250 nan 0.000 0.437 36 Y N -1.478 118.786 120.300 -0.059 0.000 2.562 36 Y HA 0.889 5.439 4.550 0.000 0.000 0.343 36 Y C 0.055 175.960 175.900 0.010 0.000 1.025 36 Y CA -0.844 57.242 58.100 -0.022 0.000 1.082 36 Y CB 1.966 40.416 38.460 -0.017 0.000 1.264 36 Y HN 0.681 nan 8.280 nan 0.000 0.478 44 A N 0.690 122.949 122.820 -0.935 0.000 2.425 44 A HA 0.541 4.861 4.320 -0.000 0.000 0.249 44 A C 0.219 177.590 177.584 -0.355 0.000 1.084 44 A CA -0.270 51.413 52.037 -0.591 0.000 0.781 44 A CB 0.579 19.225 19.000 -0.589 0.000 1.019 44 A HN 0.196 nan 8.150 nan 0.000 0.490 45 V N 4.792 124.597 119.914 -0.181 0.000 2.311 45 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 45 V C -2.195 173.865 176.094 -0.057 0.000 1.022 45 V CA -1.376 60.869 62.300 -0.092 0.000 0.830 45 V CB 0.775 32.557 31.823 -0.068 0.000 1.012 45 V HN 0.825 nan 8.190 nan 0.000 0.452 46 P HA 0.081 nan 4.420 nan 0.000 0.265 46 P C -0.063 177.229 177.300 -0.013 0.000 1.193 46 P CA -0.009 63.095 63.100 0.006 0.000 0.765 46 P CB 0.590 32.313 31.700 0.040 0.000 0.823 47 E N 2.482 122.667 120.200 -0.025 0.000 2.360 47 E HA 0.248 4.598 4.350 -0.000 0.000 0.269 47 E C -0.775 175.810 176.600 -0.026 0.000 1.022 47 E CA -0.337 56.038 56.400 -0.041 0.000 0.887 47 E CB 0.268 29.920 29.700 -0.080 0.000 0.990 47 E HN 0.360 nan 8.360 nan 0.000 0.426 48 I N 4.976 125.532 120.570 -0.023 0.000 2.406 48 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 48 I C -1.518 174.591 176.117 -0.014 0.000 0.999 48 I CA -0.872 60.420 61.300 -0.013 0.000 1.124 48 I CB 1.355 39.347 38.000 -0.014 0.000 1.289 48 I HN 0.324 nan 8.210 nan 0.000 0.441 49 V N 7.163 127.074 119.914 -0.004 0.000 2.487 49 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 49 V C -0.074 176.026 176.094 0.009 0.000 1.028 49 V CA -0.813 61.486 62.300 -0.002 0.000 0.860 49 V CB 1.740 33.561 31.823 -0.002 0.000 0.991 49 V HN 0.671 nan 8.190 nan 0.000 0.427 50 R N 4.089 124.592 120.500 0.005 0.000 2.537 50 R HA 0.442 4.782 4.340 -0.000 0.000 0.280 50 R C -1.053 175.257 176.300 0.015 0.000 1.058 50 R CA 0.271 56.376 56.100 0.008 0.000 1.057 50 R CB 0.092 30.394 30.300 0.002 0.000 0.973 50 R HN 0.677 nan 8.270 nan 0.000 0.438 51 L N 4.284 125.519 121.223 0.020 0.000 2.341 51 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 51 L C 0.735 177.617 176.870 0.020 0.000 1.005 51 L CA -0.239 54.618 54.840 0.027 0.000 0.818 51 L CB 1.819 43.905 42.059 0.045 0.000 1.259 51 L HN 0.947 nan 8.230 nan 0.000 0.418 52 G N 2.577 111.389 108.800 0.020 0.000 2.750 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.228 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.228 52 G C 0.316 175.222 174.900 0.009 0.000 1.367 52 G CA -0.426 44.683 45.100 0.015 0.000 0.871 52 G HN 0.632 nan 8.290 nan 0.000 0.560 53 R N 0.397 120.902 120.500 0.007 0.000 2.279 53 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 53 R C 1.799 178.100 176.300 0.001 0.000 0.905 53 R CA 0.718 56.820 56.100 0.004 0.000 1.044 53 R CB -0.252 30.051 30.300 0.004 0.000 1.056 53 R HN 1.163 nan 8.270 nan 0.000 0.535 54 G N 1.594 110.393 108.800 -0.000 0.000 2.224 54 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.239 54 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.239 54 G C 0.375 175.272 174.900 -0.005 0.000 1.240 54 G CA -0.061 45.037 45.100 -0.004 0.000 0.896 54 G HN 0.280 nan 8.290 nan 0.000 0.496 55 Q N 1.192 120.988 119.800 -0.007 0.000 2.217 55 Q HA 0.272 4.612 4.340 -0.000 0.000 0.217 55 Q C 0.425 176.420 176.000 -0.009 0.000 0.844 55 Q CA 0.130 55.929 55.803 -0.007 0.000 0.957 55 Q CB 0.712 29.447 28.738 -0.005 0.000 1.127 55 Q HN 0.497 nan 8.270 nan 0.000 0.503 56 L N -0.842 120.374 121.223 -0.012 0.000 2.309 56 L HA 0.779 5.119 4.340 -0.000 0.000 0.261 56 L C 0.277 177.132 176.870 -0.025 0.000 1.021 56 L CA -0.773 54.057 54.840 -0.016 0.000 0.823 56 L CB 2.075 44.125 42.059 -0.014 0.000 1.366 56 L HN 0.178 nan 8.230 nan 0.000 0.423 57 G N 1.054 109.836 108.800 -0.030 0.000 2.655 57 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.680 57 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.680 57 G C -3.059 171.805 174.900 -0.060 0.000 1.302 57 G CA -1.002 44.066 45.100 -0.054 0.000 0.872 57 G HN 0.441 nan 8.290 nan 0.000 0.540 58 P HA 0.220 nan 4.420 nan 0.000 0.269 58 P C -0.408 176.859 177.300 -0.054 0.000 1.215 58 P CA 0.222 63.247 63.100 -0.124 0.000 0.780 58 P CB 0.518 31.921 31.700 -0.496 0.000 0.898 59 Q N 0.614 120.450 119.800 0.059 0.000 2.256 59 Q HA 0.449 4.789 4.340 -0.000 0.000 0.254 59 Q C -0.583 175.501 176.000 0.139 0.000 0.916 59 Q CA -0.683 55.172 55.803 0.086 0.000 0.932 59 Q CB 1.075 29.873 28.738 0.099 0.000 1.207 59 Q HN 0.305 nan 8.270 nan 0.000 0.426 60 L N 4.363 125.636 121.223 0.084 0.000 2.305 60 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 60 L C -1.389 175.522 176.870 0.069 0.000 1.013 60 L CA -0.157 54.739 54.840 0.094 0.000 0.819 60 L CB 1.069 43.154 42.059 0.044 0.000 1.227 60 L HN 0.584 nan 8.230 nan 0.000 0.417 61 I N 6.588 127.219 120.570 0.101 0.000 2.328 61 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 61 I C -0.573 175.546 176.117 0.003 0.000 1.012 61 I CA -0.485 60.850 61.300 0.060 0.000 1.195 61 I CB 1.074 39.130 38.000 0.092 0.000 1.350 61 I HN 0.465 nan 8.210 nan 0.000 0.464 62 L N 7.314 128.497 121.223 -0.067 0.000 2.283 62 L HA 0.329 4.669 4.340 -0.000 0.000 0.287 62 L C -0.199 176.661 176.870 -0.017 0.000 1.073 62 L CA -0.671 54.044 54.840 -0.210 0.000 0.822 62 L CB 1.021 42.763 42.059 -0.528 0.000 1.186 62 L HN 0.305 nan 8.230 nan 0.000 0.436 63 V N 2.797 122.730 119.914 0.033 0.000 2.408 63 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 63 V C 0.483 176.732 176.094 0.258 0.000 1.047 63 V CA -0.578 61.792 62.300 0.116 0.000 0.937 63 V CB 0.985 32.843 31.823 0.058 0.000 0.999 63 V HN 0.836 nan 8.190 nan 0.000 0.472 64 C N 8.779 128.221 119.300 0.237 0.000 2.662 64 C HA 0.233 4.693 4.460 -0.000 0.000 0.420 64 C C -1.342 173.627 174.990 -0.033 0.000 1.314 64 C CA -0.713 58.361 59.018 0.093 0.000 1.963 64 C CB -0.221 27.480 27.740 -0.064 0.000 2.686 64 C HN 0.668 nan 8.230 nan 0.000 0.609 65 P HA 0.118 nan 4.420 nan 0.000 0.272 65 P C -0.029 177.124 177.300 -0.244 0.000 1.230 65 P CA 0.213 63.243 63.100 -0.116 0.000 0.788 65 P CB 0.308 31.973 31.700 -0.058 0.000 0.949 66 T N -1.291 113.162 114.554 -0.168 0.000 3.783 66 T HA 0.433 4.782 4.350 -0.000 0.000 0.262 66 T C 0.376 175.048 174.700 -0.046 0.000 1.381 66 T CA -0.491 61.541 62.100 -0.113 0.000 1.155 66 T CB -1.419 67.529 68.868 0.132 0.000 1.256 66 T HN 0.351 nan 8.240 nan 0.000 0.807 67 V N 0.198 119.905 119.914 -0.346 0.000 3.160 67 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 67 V C 1.429 177.316 176.094 -0.345 0.000 1.181 67 V CA -1.356 60.740 62.300 -0.339 0.000 1.047 67 V CB 1.765 33.166 31.823 -0.703 0.000 1.068 67 V HN 0.507 nan 8.190 nan 0.000 0.441 68 M N 0.256 119.664 119.600 -0.321 0.000 2.358 68 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 68 M C 1.374 177.591 176.300 -0.139 0.000 1.064 68 M CA 2.498 57.739 55.300 -0.099 0.000 1.093 68 M CB -0.984 31.556 32.600 -0.101 0.000 1.401 68 M HN 0.939 nan 8.290 nan 0.000 0.440 69 T N -3.113 111.276 114.554 -0.276 0.000 3.107 69 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 69 T C 0.853 175.406 174.700 -0.245 0.000 1.096 69 T CA 0.201 62.182 62.100 -0.199 0.000 1.012 69 T CB -0.564 68.082 68.868 -0.370 0.000 0.977 69 T HN 0.402 nan 8.240 nan 0.000 0.527 70 T N 1.458 115.803 114.554 -0.349 0.000 2.937 70 T HA 0.487 4.837 4.350 -0.000 0.000 0.316 70 T C 0.397 175.029 174.700 -0.114 0.000 1.079 70 T CA 0.952 62.835 62.100 -0.362 0.000 1.131 70 T CB -0.239 68.237 68.868 -0.654 0.000 1.000 70 T HN 0.916 nan 8.240 nan 0.000 0.549 71 G N 4.557 113.298 108.800 -0.099 0.000 2.339 71 G HA2 0.288 4.248 3.960 -0.000 0.000 0.302 71 G HA3 0.288 4.248 3.960 -0.000 0.000 0.302 71 G C -2.671 172.198 174.900 -0.052 0.000 1.425 71 G CA -0.602 44.507 45.100 0.014 0.000 0.899 71 G HN 0.402 nan 8.290 nan 0.000 0.619 72 P HA -0.115 nan 4.420 nan 0.000 0.217 72 P C 1.669 178.986 177.300 0.029 0.000 1.148 72 P CA 1.472 64.587 63.100 0.024 0.000 0.828 72 P CB 0.292 32.008 31.700 0.026 0.000 0.783 73 Q N 0.310 120.128 119.800 0.030 0.000 2.226 73 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 73 Q C 1.851 177.872 176.000 0.037 0.000 0.975 73 Q CA 1.300 57.140 55.803 0.062 0.000 0.866 73 Q CB -1.087 27.717 28.738 0.109 0.000 0.915 73 Q HN 0.179 nan 8.270 nan 0.000 0.440 74 V N -1.428 118.427 119.914 -0.098 0.000 2.453 74 V HA -0.218 3.901 4.120 -0.000 0.000 0.252 74 V C 1.051 177.016 176.094 -0.216 0.000 1.068 74 V CA 1.673 63.810 62.300 -0.271 0.000 1.070 74 V CB -0.885 30.604 31.823 -0.556 0.000 0.664 74 V HN 0.382 nan 8.190 nan 0.000 0.461 75 Y N 0.366 120.658 120.300 -0.013 0.000 2.555 75 Y HA 0.472 5.022 4.550 0.000 0.000 0.259 75 Y C 2.466 178.369 175.900 0.005 0.000 1.179 75 Y CA -0.223 57.869 58.100 -0.014 0.000 1.230 75 Y CB -0.233 38.220 38.460 -0.013 0.000 1.146 75 Y HN 0.177 nan 8.280 nan 0.000 0.526 76 S N 0.102 115.885 115.700 0.140 0.000 2.353 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 76 S C 2.191 176.841 174.600 0.083 0.000 1.035 76 S CA 1.241 59.499 58.200 0.098 0.000 1.025 76 S CB 0.033 63.277 63.200 0.073 0.000 0.902 76 S HN 0.406 nan 8.310 nan 0.000 0.440 77 R N 0.847 121.395 120.500 0.079 0.000 2.073 77 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 77 R C 2.275 178.615 176.300 0.067 0.000 1.134 77 R CA 0.858 56.997 56.100 0.065 0.000 0.952 77 R CB -1.402 28.934 30.300 0.059 0.000 0.850 77 R HN 0.358 nan 8.270 nan 0.000 0.433 78 L N 1.124 122.400 121.223 0.087 0.000 2.046 78 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 78 L C 2.336 179.230 176.870 0.041 0.000 1.077 78 L CA 1.990 56.871 54.840 0.068 0.000 0.747 78 L CB -0.813 41.296 42.059 0.083 0.000 0.896 78 L HN 0.186 nan 8.230 nan 0.000 0.432 79 A N -0.805 122.046 122.820 0.050 0.000 1.908 79 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 79 A C 2.170 179.771 177.584 0.028 0.000 1.181 79 A CA 1.943 53.997 52.037 0.029 0.000 0.627 79 A CB -0.677 18.350 19.000 0.045 0.000 0.818 79 A HN 0.620 nan 8.150 nan 0.000 0.445 80 E N -0.513 119.709 120.200 0.037 0.000 2.110 80 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 80 E C 1.882 178.500 176.600 0.030 0.000 0.988 80 E CA 1.112 57.530 56.400 0.031 0.000 0.804 80 E CB -0.102 29.618 29.700 0.033 0.000 0.745 80 E HN 0.523 nan 8.360 nan 0.000 0.458 81 E N 0.186 120.407 120.200 0.035 0.000 2.274 81 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 81 E C 1.749 178.370 176.600 0.036 0.000 0.996 81 E CA 0.685 57.109 56.400 0.041 0.000 0.840 81 E CB 0.188 29.919 29.700 0.051 0.000 0.772 81 E HN 0.321 nan 8.360 nan 0.000 0.491 82 L N 0.363 121.601 121.223 0.025 0.000 2.693 82 L HA 0.082 4.421 4.340 -0.000 0.000 0.235 82 L C 1.586 178.460 176.870 0.007 0.000 1.127 82 L CA -0.103 54.746 54.840 0.015 0.000 0.914 82 L CB 0.288 42.351 42.059 0.007 0.000 1.193 82 L HN -0.120 nan 8.230 nan 0.000 0.502 83 D N 1.565 121.971 120.400 0.010 0.000 2.264 83 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 83 D C 1.170 177.469 176.300 -0.001 0.000 0.966 83 D CA 0.324 54.327 54.000 0.004 0.000 0.864 83 D CB 0.286 41.092 40.800 0.010 0.000 0.933 83 D HN 0.205 nan 8.370 nan 0.000 0.499 84 A N -0.543 122.278 122.820 0.002 0.000 2.515 84 A HA 0.455 4.775 4.320 -0.000 0.000 0.263 84 A C 1.428 179.003 177.584 -0.015 0.000 1.096 84 A CA 0.504 52.539 52.037 -0.002 0.000 0.769 84 A CB -0.567 18.436 19.000 0.005 0.000 1.040 84 A HN 0.486 nan 8.150 nan 0.000 0.505 85 G N 2.386 111.174 108.800 -0.019 0.000 2.198 85 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 85 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 85 G C 0.126 174.996 174.900 -0.050 0.000 1.025 85 G CA 0.862 45.943 45.100 -0.032 0.000 0.769 85 G HN 1.761 nan 8.290 nan 0.000 0.507 86 R N -2.361 118.114 120.500 -0.042 0.000 2.716 86 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 86 R C -0.787 175.496 176.300 -0.028 0.000 1.028 86 R CA -1.324 54.744 56.100 -0.053 0.000 0.883 86 R CB 1.106 31.362 30.300 -0.072 0.000 1.250 86 R HN 0.096 nan 8.270 nan 0.000 0.465 87 R N 1.260 121.746 120.500 -0.022 0.000 2.246 87 R HA 0.399 4.739 4.340 -0.000 0.000 0.332 87 R C -0.878 175.423 176.300 0.001 0.000 0.974 87 R CA -0.777 55.319 56.100 -0.007 0.000 0.837 87 R CB 1.995 32.292 30.300 -0.004 0.000 1.145 87 R HN 0.313 nan 8.270 nan 0.000 0.467 88 V N 2.302 122.217 119.914 0.001 0.000 2.427 88 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 88 V C 0.053 176.151 176.094 0.007 0.000 1.034 88 V CA -0.447 61.854 62.300 0.002 0.000 0.893 88 V CB 1.674 33.494 31.823 -0.004 0.000 0.982 88 V HN 0.720 nan 8.190 nan 0.000 0.452 89 S N 2.414 118.119 115.700 0.008 0.000 2.568 89 S HA 0.870 5.340 4.470 -0.000 0.000 0.293 89 S C -0.257 174.358 174.600 0.025 0.000 1.089 89 S CA -0.523 57.687 58.200 0.016 0.000 0.945 89 S CB 2.009 65.215 63.200 0.011 0.000 1.077 89 S HN 1.071 nan 8.310 nan 0.000 0.485 90 A N 1.542 124.393 122.820 0.051 0.000 2.330 90 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 90 A C -1.159 176.463 177.584 0.063 0.000 1.155 90 A CA -0.547 51.549 52.037 0.099 0.000 0.803 90 A CB 0.660 19.762 19.000 0.171 0.000 1.208 90 A HN 0.678 nan 8.150 nan 0.000 0.477 91 L N 3.370 124.637 121.223 0.073 0.000 2.325 91 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 91 L C -1.068 175.827 176.870 0.043 0.000 1.004 91 L CA -0.262 54.605 54.840 0.043 0.000 0.823 91 L CB 1.833 43.916 42.059 0.040 0.000 1.236 91 L HN 0.393 nan 8.230 nan 0.000 0.415 92 V N 7.391 127.314 119.914 0.015 0.000 2.370 92 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 92 V C -1.960 174.158 176.094 0.040 0.000 1.029 92 V CA -1.468 60.831 62.300 -0.002 0.000 0.870 92 V CB 1.139 32.928 31.823 -0.057 0.000 0.984 92 V HN 0.716 nan 8.190 nan 0.000 0.451 93 P HA 0.234 nan 4.420 nan 0.000 0.271 93 P C -2.671 174.804 177.300 0.291 0.000 1.216 93 P CA -1.383 61.811 63.100 0.156 0.000 0.776 93 P CB 0.234 32.027 31.700 0.155 0.000 0.881 94 P HA 0.175 nan 4.420 nan 0.000 0.277 94 P C 0.725 178.212 177.300 0.311 0.000 1.240 94 P CA 0.331 63.589 63.100 0.264 0.000 0.798 94 P CB 0.610 32.429 31.700 0.197 0.000 0.979 95 G N 0.570 109.496 108.800 0.210 0.000 2.211 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.201 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.201 95 G C 0.434 175.256 174.900 -0.130 0.000 0.997 95 G CA -0.277 44.822 45.100 -0.001 0.000 0.652 95 G HN 0.408 nan 8.290 nan 0.000 0.500 96 F N 0.877 120.868 119.950 0.068 0.000 2.714 96 F HA 0.408 4.935 4.527 -0.001 0.000 0.294 96 F C 1.428 177.106 175.800 -0.203 0.000 1.120 96 F CA 0.455 58.419 58.000 -0.059 0.000 1.398 96 F CB 0.286 39.243 39.000 -0.072 0.000 1.120 96 F HN 0.211 nan 8.300 nan 0.000 0.589 97 H N -1.642 117.515 119.070 0.145 0.000 2.771 97 H HA 0.598 5.154 4.556 -0.000 0.000 0.367 97 H C 0.810 176.156 175.328 0.029 0.000 1.172 97 H CA -0.790 55.303 56.048 0.074 0.000 1.186 97 H CB 0.729 30.532 29.762 0.067 0.000 1.790 97 H HN 0.127 nan 8.280 nan 0.000 0.556 98 G N 0.433 109.317 108.800 0.141 0.000 2.594 98 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.297 98 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.297 98 G C 1.071 175.987 174.900 0.028 0.000 1.273 98 G CA 0.320 45.461 45.100 0.069 0.000 0.974 98 G HN 1.120 nan 8.290 nan 0.000 0.552 99 G N -0.147 108.660 108.800 0.011 0.000 3.448 99 G HA2 0.441 4.401 3.960 -0.000 0.000 0.261 99 G HA3 0.441 4.401 3.960 -0.000 0.000 0.261 99 G C 0.585 175.473 174.900 -0.020 0.000 1.173 99 G CA 0.642 45.734 45.100 -0.012 0.000 0.835 99 G HN 0.711 nan 8.290 nan 0.000 0.534 100 Q N 0.655 120.452 119.800 -0.004 0.000 2.311 100 Q HA 0.443 4.783 4.340 -0.000 0.000 0.272 100 Q C 0.531 176.523 176.000 -0.014 0.000 1.012 100 Q CA -0.336 55.460 55.803 -0.012 0.000 0.891 100 Q CB 1.301 30.058 28.738 0.031 0.000 1.201 100 Q HN 0.311 nan 8.270 nan 0.000 0.391 101 A N 3.428 126.248 122.820 0.000 0.000 2.332 101 A HA 0.382 4.702 4.320 -0.000 0.000 0.258 101 A C -0.245 177.426 177.584 0.146 0.000 1.087 101 A CA -0.492 51.575 52.037 0.050 0.000 0.802 101 A CB 0.401 19.470 19.000 0.116 0.000 1.042 101 A HN 0.735 nan 8.150 nan 0.000 0.489 102 L N 1.888 123.103 121.223 -0.013 0.000 2.399 102 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 102 L C -1.875 174.944 176.870 -0.085 0.000 1.114 102 L CA -1.886 52.908 54.840 -0.077 0.000 0.804 102 L CB 1.206 42.984 42.059 -0.469 0.000 1.146 102 L HN 0.497 nan 8.230 nan 0.000 0.451 103 P HA 0.041 nan 4.420 nan 0.000 0.276 103 P C -0.101 177.167 177.300 -0.054 0.000 1.235 103 P CA -0.215 62.640 63.100 -0.407 0.000 0.772 103 P CB 1.335 32.975 31.700 -0.100 0.000 0.871 104 A N 3.780 126.485 122.820 -0.192 0.000 1.972 104 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 104 A C 1.086 178.814 177.584 0.241 0.000 1.169 104 A CA 1.901 53.984 52.037 0.077 0.000 0.635 104 A CB -0.927 18.060 19.000 -0.021 0.000 0.810 104 A HN 0.698 nan 8.150 nan 0.000 0.446 105 T N -5.896 108.712 114.554 0.091 0.000 2.843 105 T HA 0.453 4.803 4.350 -0.000 0.000 0.302 105 T C 0.460 175.170 174.700 0.018 0.000 1.232 105 T CA -0.123 62.005 62.100 0.047 0.000 1.009 105 T CB 0.716 69.599 68.868 0.024 0.000 1.254 105 T HN 0.168 nan 8.240 nan 0.000 0.504 106 L N 1.319 122.539 121.223 -0.005 0.000 2.042 106 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 106 L C 2.543 179.432 176.870 0.031 0.000 1.076 106 L CA 2.373 57.218 54.840 0.007 0.000 0.749 106 L CB -1.438 40.624 42.059 0.006 0.000 0.893 106 L HN 0.981 nan 8.230 nan 0.000 0.432 107 T N -1.209 113.365 114.554 0.033 0.000 2.720 107 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 107 T C 1.982 176.704 174.700 0.037 0.000 1.037 107 T CA 1.656 63.781 62.100 0.041 0.000 1.144 107 T CB -0.366 68.525 68.868 0.037 0.000 0.864 107 T HN 0.211 nan 8.240 nan 0.000 0.444 108 V N 1.458 121.379 119.914 0.013 0.000 2.295 108 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 108 V C 2.387 178.505 176.094 0.040 0.000 1.049 108 V CA 1.369 63.665 62.300 -0.006 0.000 1.024 108 V CB -0.682 31.063 31.823 -0.130 0.000 0.648 108 V HN 0.331 nan 8.190 nan 0.000 0.447 109 L N 0.116 121.362 121.223 0.038 0.000 1.989 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 109 L C 2.379 179.308 176.870 0.098 0.000 1.071 109 L CA 2.014 56.913 54.840 0.098 0.000 0.749 109 L CB -0.697 41.416 42.059 0.090 0.000 0.890 109 L HN 0.133 nan 8.230 nan 0.000 0.431 110 V N 0.163 120.120 119.914 0.072 0.000 2.343 110 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 110 V C 2.808 178.945 176.094 0.073 0.000 1.051 110 V CA 2.123 64.465 62.300 0.069 0.000 1.036 110 V CB -0.797 31.067 31.823 0.068 0.000 0.654 110 V HN 0.559 nan 8.190 nan 0.000 0.451 111 R N -0.006 120.538 120.500 0.075 0.000 2.073 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 111 R C 2.518 178.866 176.300 0.081 0.000 1.134 111 R CA 1.883 58.026 56.100 0.072 0.000 0.952 111 R CB -0.345 29.996 30.300 0.069 0.000 0.850 111 R HN 0.495 nan 8.270 nan 0.000 0.433 112 S N 1.108 116.877 115.700 0.116 0.000 2.359 112 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 112 S C 1.893 176.541 174.600 0.080 0.000 1.039 112 S CA 1.649 59.924 58.200 0.125 0.000 1.042 112 S CB -0.263 63.067 63.200 0.216 0.000 0.915 112 S HN 0.296 nan 8.310 nan 0.000 0.439 113 L N 0.988 122.260 121.223 0.082 0.000 2.093 113 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 113 L C 2.771 179.664 176.870 0.038 0.000 1.085 113 L CA 1.052 55.927 54.840 0.058 0.000 0.755 113 L CB -0.707 41.390 42.059 0.064 0.000 0.904 113 L HN 0.303 nan 8.230 nan 0.000 0.435 114 A N 0.091 122.937 122.820 0.043 0.000 1.933 114 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 114 A C 1.916 179.503 177.584 0.004 0.000 1.175 114 A CA 2.029 54.084 52.037 0.029 0.000 0.628 114 A CB -0.528 18.497 19.000 0.042 0.000 0.814 114 A HN 0.349 nan 8.150 nan 0.000 0.444 115 D N -0.322 120.087 120.400 0.014 0.000 2.117 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 115 D C 2.030 178.318 176.300 -0.019 0.000 0.987 115 D CA 1.420 55.420 54.000 0.000 0.000 0.829 115 D CB -0.409 40.400 40.800 0.015 0.000 0.961 115 D HN 0.233 nan 8.370 nan 0.000 0.460 116 V N 0.451 120.357 119.914 -0.014 0.000 2.358 116 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 116 V C 2.601 178.660 176.094 -0.058 0.000 1.047 116 V CA 0.907 63.190 62.300 -0.029 0.000 1.035 116 V CB -0.333 31.482 31.823 -0.015 0.000 0.658 116 V HN 0.058 nan 8.190 nan 0.000 0.452 117 V N -0.366 119.508 119.914 -0.067 0.000 2.295 117 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 117 V C 2.411 178.372 176.094 -0.221 0.000 1.049 117 V CA 2.353 64.570 62.300 -0.140 0.000 1.024 117 V CB -0.682 31.071 31.823 -0.117 0.000 0.648 117 V HN 0.586 nan 8.190 nan 0.000 0.447 118 Q N -0.058 119.646 119.800 -0.160 0.000 2.077 118 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 118 Q C 2.235 178.155 176.000 -0.133 0.000 0.989 118 Q CA 2.404 58.116 55.803 -0.152 0.000 0.853 118 Q CB -0.345 28.349 28.738 -0.074 0.000 0.907 118 Q HN 0.649 nan 8.270 nan 0.000 0.418 119 A N 0.079 122.843 122.820 -0.093 0.000 1.930 119 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 119 A C 1.846 179.379 177.584 -0.084 0.000 1.175 119 A CA 1.676 53.670 52.037 -0.072 0.000 0.627 119 A CB -0.585 18.385 19.000 -0.050 0.000 0.815 119 A HN 0.502 nan 8.150 nan 0.000 0.443 120 E N 0.094 120.230 120.200 -0.106 0.000 2.047 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 120 E C 1.857 178.382 176.600 -0.124 0.000 0.987 120 E CA 2.136 58.474 56.400 -0.103 0.000 0.799 120 E CB -0.252 29.386 29.700 -0.104 0.000 0.752 120 E HN 0.550 nan 8.360 nan 0.000 0.449 121 V N -3.240 116.549 119.914 -0.210 0.000 3.307 121 V HA 0.431 4.551 4.120 -0.000 0.000 0.253 121 V C 1.572 177.584 176.094 -0.137 0.000 1.149 121 V CA 0.738 62.903 62.300 -0.224 0.000 1.112 121 V CB -0.380 31.120 31.823 -0.538 0.000 0.777 121 V HN 0.390 nan 8.190 nan 0.000 0.464 122 A N 2.627 125.370 122.820 -0.129 0.000 5.149 122 A HA -0.451 3.869 4.320 -0.000 0.000 0.344 122 A C 1.139 178.701 177.584 -0.037 0.000 1.715 122 A CA 2.784 54.780 52.037 -0.068 0.000 0.700 122 A CB -2.216 16.761 19.000 -0.038 0.000 1.461 122 A HN 1.040 nan 8.150 nan 0.000 0.399 123 D N -0.135 120.266 120.400 0.001 0.000 2.469 123 D HA 0.474 5.114 4.640 -0.000 0.000 0.215 123 D C 0.742 177.084 176.300 0.071 0.000 1.154 123 D CA 0.752 54.776 54.000 0.040 0.000 0.832 123 D CB -0.414 40.403 40.800 0.029 0.000 1.008 123 D HN 0.922 nan 8.370 nan 0.000 0.506 124 G N 0.113 108.954 108.800 0.069 0.000 2.539 124 G HA2 0.201 4.161 3.960 -0.000 0.000 0.258 124 G HA3 0.201 4.161 3.960 -0.000 0.000 0.258 124 G C -0.123 174.902 174.900 0.209 0.000 1.202 124 G CA -0.627 44.535 45.100 0.102 0.000 0.851 124 G HN 0.076 nan 8.290 nan 0.000 0.556 125 E N -0.473 119.850 120.200 0.205 0.000 2.414 125 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 125 E C -0.481 176.381 176.600 0.436 0.000 1.000 125 E CA 0.601 57.171 56.400 0.284 0.000 0.914 125 E CB 0.568 30.439 29.700 0.285 0.000 0.948 125 E HN 0.408 nan 8.360 nan 0.000 0.444 126 F N -0.043 120.021 119.950 0.190 0.000 2.686 126 F HA 0.787 5.314 4.527 0.000 0.000 0.311 126 F C -1.420 174.471 175.800 0.151 0.000 1.128 126 F CA -1.014 57.092 58.000 0.178 0.000 0.946 126 F CB 1.063 40.109 39.000 0.078 0.000 1.336 126 F HN 0.413 nan 8.300 nan 0.000 0.457 127 A N 1.750 124.638 122.820 0.113 0.000 2.532 127 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 127 A C -2.055 175.612 177.584 0.139 0.000 1.143 127 A CA -1.013 51.007 52.037 -0.028 0.000 0.728 127 A CB 1.877 20.937 19.000 0.100 0.000 1.317 127 A HN 0.896 nan 8.150 nan 0.000 0.414 128 L N -0.046 121.229 121.223 0.086 0.000 2.354 128 L HA 0.851 5.191 4.340 -0.000 0.000 0.269 128 L C 0.095 176.992 176.870 0.044 0.000 1.005 128 L CA -0.569 54.329 54.840 0.097 0.000 0.819 128 L CB 2.185 44.309 42.059 0.109 0.000 1.311 128 L HN 0.989 nan 8.230 nan 0.000 0.423 129 A N 1.157 123.973 122.820 -0.008 0.000 2.587 129 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 129 A C -0.798 176.729 177.584 -0.095 0.000 1.087 129 A CA -0.268 51.732 52.037 -0.062 0.000 0.692 129 A CB 2.085 21.026 19.000 -0.097 0.000 1.291 129 A HN 0.765 nan 8.150 nan 0.000 0.407 130 G N 0.044 108.799 108.800 -0.075 0.000 2.742 130 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 130 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 130 G C -1.488 173.439 174.900 0.045 0.000 1.436 130 G CA -0.480 44.624 45.100 0.006 0.000 0.928 130 G HN 0.962 nan 8.290 nan 0.000 0.520 131 H N 1.790 120.922 119.070 0.104 0.000 2.562 131 H HA 0.537 5.093 4.556 -0.000 0.000 0.314 131 H C 0.975 176.271 175.328 -0.053 0.000 1.079 131 H CA 0.894 56.949 56.048 0.012 0.000 1.349 131 H CB 1.455 31.274 29.762 0.095 0.000 1.432 131 H HN 0.793 nan 8.280 nan 0.000 0.479 132 S N 2.841 118.195 115.700 -0.576 0.000 4.114 132 S HA -0.375 4.095 4.470 -0.000 0.000 0.618 132 S C 2.052 176.456 174.600 -0.325 0.000 1.937 132 S CA 2.716 60.660 58.200 -0.426 0.000 4.228 132 S CB -1.698 61.285 63.200 -0.360 0.000 0.216 132 S HN 0.981 nan 8.310 nan 0.000 0.528 133 S N 1.534 117.064 115.700 -0.284 0.000 2.419 133 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 133 S C 2.045 176.510 174.600 -0.226 0.000 1.019 133 S CA 1.900 59.923 58.200 -0.296 0.000 0.982 133 S CB -1.446 61.631 63.200 -0.206 0.000 0.789 133 S HN 1.451 nan 8.310 nan 0.000 0.490 134 G N 1.437 110.162 108.800 -0.126 0.000 2.422 134 G HA2 0.101 4.061 3.960 -0.000 0.000 0.218 134 G HA3 0.101 4.061 3.960 -0.000 0.000 0.218 134 G C 1.375 176.231 174.900 -0.074 0.000 1.146 134 G CA 0.593 45.668 45.100 -0.041 0.000 0.769 134 G HN 0.650 nan 8.290 nan 0.000 0.547 135 G N 0.346 109.067 108.800 -0.131 0.000 2.394 135 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 135 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 135 G C 1.764 176.548 174.900 -0.193 0.000 1.165 135 G CA 1.054 46.073 45.100 -0.135 0.000 0.784 135 G HN 0.294 nan 8.290 nan 0.000 0.535 136 V N 0.650 120.320 119.914 -0.407 0.000 2.255 136 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 136 V C 3.021 178.803 176.094 -0.520 0.000 1.051 136 V CA 1.672 63.478 62.300 -0.824 0.000 1.018 136 V CB -0.515 30.639 31.823 -1.114 0.000 0.641 136 V HN 0.239 nan 8.190 nan 0.000 0.445 137 V N 0.089 119.812 119.914 -0.317 0.000 2.427 137 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 137 V C 2.697 178.771 176.094 -0.033 0.000 1.051 137 V CA 1.740 63.947 62.300 -0.155 0.000 1.048 137 V CB -1.104 30.658 31.823 -0.101 0.000 0.666 137 V HN 0.558 nan 8.190 nan 0.000 0.456 138 A N -0.711 122.100 122.820 -0.015 0.000 1.917 138 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 138 A C 2.163 179.804 177.584 0.096 0.000 1.182 138 A CA 2.413 54.476 52.037 0.043 0.000 0.633 138 A CB -0.868 18.151 19.000 0.032 0.000 0.819 138 A HN 0.662 nan 8.150 nan 0.000 0.448 139 Y N 0.514 120.815 120.300 0.001 0.000 2.181 139 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 139 Y C 2.448 178.425 175.900 0.128 0.000 1.146 139 Y CA 2.105 60.264 58.100 0.099 0.000 1.164 139 Y CB 0.015 38.605 38.460 0.218 0.000 0.982 139 Y HN 0.325 nan 8.280 nan 0.000 0.515 140 E N -0.388 119.999 120.200 0.312 0.000 2.077 140 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 140 E C 2.419 179.085 176.600 0.110 0.000 0.989 140 E CA 1.345 57.887 56.400 0.237 0.000 0.800 140 E CB -0.605 29.210 29.700 0.192 0.000 0.746 140 E HN 0.409 nan 8.360 nan 0.000 0.452 141 V N 1.696 121.659 119.914 0.081 0.000 2.343 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 141 V C 2.461 178.596 176.094 0.068 0.000 1.051 141 V CA 1.713 64.056 62.300 0.071 0.000 1.036 141 V CB -0.857 31.010 31.823 0.073 0.000 0.654 141 V HN 0.240 nan 8.190 nan 0.000 0.451 142 A N -0.008 122.835 122.820 0.038 0.000 1.883 142 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 142 A C 2.373 179.933 177.584 -0.039 0.000 1.186 142 A CA 2.067 54.102 52.037 -0.004 0.000 0.624 142 A CB -0.547 18.392 19.000 -0.102 0.000 0.822 142 A HN 0.503 nan 8.150 nan 0.000 0.444 143 R N -0.958 119.493 120.500 -0.083 0.000 2.091 143 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 143 R C 2.295 178.602 176.300 0.011 0.000 1.136 143 R CA 1.619 57.687 56.100 -0.053 0.000 0.959 143 R CB -0.262 30.031 30.300 -0.012 0.000 0.856 143 R HN 0.647 nan 8.270 nan 0.000 0.437 144 E N 1.119 121.342 120.200 0.038 0.000 2.072 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 144 E C 1.833 178.462 176.600 0.049 0.000 0.985 144 E CA 1.203 57.632 56.400 0.048 0.000 0.801 144 E CB -0.187 29.547 29.700 0.057 0.000 0.750 144 E HN 0.268 nan 8.360 nan 0.000 0.452 145 L N 0.348 121.611 121.223 0.066 0.000 2.141 145 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 145 L C 2.404 179.320 176.870 0.077 0.000 1.094 145 L CA 1.413 56.308 54.840 0.091 0.000 0.763 145 L CB -0.444 41.722 42.059 0.177 0.000 0.908 145 L HN 0.169 nan 8.230 nan 0.000 0.437 146 E N 0.389 120.617 120.200 0.048 0.000 2.153 146 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 146 E C 2.326 178.940 176.600 0.023 0.000 0.988 146 E CA 1.057 57.472 56.400 0.024 0.000 0.811 146 E CB -0.134 29.561 29.700 -0.009 0.000 0.746 146 E HN 0.510 nan 8.360 nan 0.000 0.466 147 A N 1.367 124.202 122.820 0.025 0.000 1.969 147 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 147 A C 1.928 179.528 177.584 0.026 0.000 1.169 147 A CA 0.985 53.037 52.037 0.025 0.000 0.635 147 A CB -0.240 18.776 19.000 0.028 0.000 0.810 147 A HN 0.068 nan 8.150 nan 0.000 0.445 148 R N -1.352 119.167 120.500 0.032 0.000 2.310 148 R HA 0.220 4.560 4.340 -0.000 0.000 0.202 148 R C 1.148 177.467 176.300 0.031 0.000 0.933 148 R CA 0.508 56.626 56.100 0.030 0.000 1.054 148 R CB -0.039 30.280 30.300 0.031 0.000 0.985 148 R HN 0.662 nan 8.270 nan 0.000 0.489 149 G N 0.643 109.464 108.800 0.034 0.000 2.141 149 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 149 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 149 G C -0.142 174.787 174.900 0.048 0.000 0.984 149 G CA -0.432 44.688 45.100 0.032 0.000 0.660 149 G HN 0.066 nan 8.290 nan 0.000 0.525 150 L N 0.515 121.783 121.223 0.074 0.000 2.439 150 L HA 0.760 5.100 4.340 -0.000 0.000 0.259 150 L C 0.890 177.822 176.870 0.103 0.000 1.129 150 L CA 0.578 55.496 54.840 0.130 0.000 0.803 150 L CB 1.587 43.775 42.059 0.215 0.000 1.161 150 L HN 0.624 nan 8.230 nan 0.000 0.462 151 A N 2.246 125.128 122.820 0.103 0.000 3.105 151 A HA 0.555 4.875 4.320 -0.000 0.000 0.336 151 A C -2.430 175.019 177.584 -0.224 0.000 1.042 151 A CA -1.231 50.786 52.037 -0.033 0.000 0.851 151 A CB -0.569 18.409 19.000 -0.036 0.000 1.068 151 A HN 0.434 nan 8.150 nan 0.000 0.477 152 P HA 0.007 nan 4.420 nan 0.000 0.265 152 P C 0.359 177.336 177.300 -0.538 0.000 1.187 152 P CA 0.043 62.578 63.100 -0.941 0.000 0.766 152 P CB 0.793 32.096 31.700 -0.662 0.000 0.820 153 R N 1.172 121.319 120.500 -0.589 0.000 2.275 153 R HA 0.241 4.581 4.340 -0.000 0.000 0.199 153 R C 1.219 177.319 176.300 -0.334 0.000 0.989 153 R CA 0.476 56.274 56.100 -0.502 0.000 1.016 153 R CB -0.367 29.402 30.300 -0.886 0.000 0.918 153 R HN 0.757 nan 8.270 nan 0.000 0.473 154 G N -1.163 107.523 108.800 -0.191 0.000 2.387 154 G HA2 0.363 4.323 3.960 -0.000 0.000 0.294 154 G HA3 0.363 4.323 3.960 -0.000 0.000 0.294 154 G C -1.821 173.161 174.900 0.137 0.000 1.509 154 G CA -0.632 44.542 45.100 0.124 0.000 0.806 154 G HN -0.106 nan 8.290 nan 0.000 0.546 155 V N 0.049 120.082 119.914 0.198 0.000 2.638 155 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 155 V C -0.290 175.796 176.094 -0.012 0.000 1.052 155 V CA -0.782 61.571 62.300 0.087 0.000 0.885 155 V CB 1.766 33.631 31.823 0.070 0.000 0.999 155 V HN 0.739 nan 8.190 nan 0.000 0.424 156 V N 5.994 125.872 119.914 -0.060 0.000 2.417 156 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 156 V C -0.591 175.418 176.094 -0.143 0.000 1.024 156 V CA -0.509 61.674 62.300 -0.195 0.000 0.861 156 V CB 1.503 33.216 31.823 -0.184 0.000 0.985 156 V HN 0.626 nan 8.190 nan 0.000 0.436 157 L N 6.260 127.370 121.223 -0.190 0.000 2.313 157 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 157 L C -0.288 176.313 176.870 -0.449 0.000 1.013 157 L CA -0.028 54.668 54.840 -0.239 0.000 0.816 157 L CB 1.563 43.532 42.059 -0.150 0.000 1.236 157 L HN 0.455 nan 8.230 nan 0.000 0.419 158 I N 2.816 123.171 120.570 -0.359 0.000 2.330 158 I HA 0.229 4.398 4.170 -0.000 0.000 0.286 158 I C -0.087 175.776 176.117 -0.423 0.000 1.025 158 I CA -0.453 60.638 61.300 -0.349 0.000 1.197 158 I CB 0.929 38.885 38.000 -0.073 0.000 1.358 158 I HN 0.639 nan 8.210 nan 0.000 0.467 159 D N 3.882 123.945 120.400 -0.563 0.000 2.686 159 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 159 D C -0.165 176.129 176.300 -0.009 0.000 1.160 159 D CA 0.623 54.513 54.000 -0.184 0.000 0.645 159 D CB -0.304 40.537 40.800 0.068 0.000 1.039 159 D HN 0.458 nan 8.370 nan 0.000 0.423 160 S N 0.389 116.009 115.700 -0.134 0.000 2.580 160 S HA 0.544 5.014 4.470 -0.000 0.000 0.274 160 S C -0.008 174.727 174.600 0.225 0.000 1.329 160 S CA -0.333 57.853 58.200 -0.024 0.000 1.036 160 S CB 0.835 63.985 63.200 -0.083 0.000 0.919 160 S HN 0.407 nan 8.310 nan 0.000 0.515 161 Y N -1.005 119.314 120.300 0.031 0.000 2.644 161 Y HA 0.823 5.372 4.550 -0.000 0.000 0.338 161 Y C -0.608 175.224 175.900 -0.113 0.000 1.119 161 Y CA -1.242 56.845 58.100 -0.022 0.000 1.060 161 Y CB 1.233 39.602 38.460 -0.151 0.000 1.294 161 Y HN 0.474 nan 8.280 nan 0.000 0.472 162 S N 1.215 116.931 115.700 0.027 0.000 2.614 162 S HA 0.613 5.083 4.470 -0.000 0.000 0.275 162 S C -1.907 172.703 174.600 0.016 0.000 1.161 162 S CA -0.574 57.608 58.200 -0.030 0.000 0.969 162 S CB 0.211 63.516 63.200 0.174 0.000 1.059 162 S HN 0.487 nan 8.310 nan 0.000 0.482 163 F N 4.105 124.093 119.950 0.064 0.000 2.443 163 F HA 0.282 4.809 4.527 -0.000 0.000 0.353 163 F C 0.986 176.838 175.800 0.086 0.000 1.101 163 F CA -0.974 57.000 58.000 -0.043 0.000 1.226 163 F CB 0.649 39.580 39.000 -0.115 0.000 1.140 163 F HN 0.547 nan 8.300 nan 0.000 0.557 164 D N 1.307 121.952 120.400 0.408 0.000 2.210 164 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 164 D C 0.697 177.116 176.300 0.198 0.000 1.062 164 D CA 0.068 54.230 54.000 0.270 0.000 0.891 164 D CB 1.433 42.395 40.800 0.270 0.000 1.186 164 D HN 0.790 nan 8.370 nan 0.000 0.432 165 G N 3.361 112.237 108.800 0.128 0.000 2.564 165 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 165 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 165 G C 0.354 175.299 174.900 0.075 0.000 1.242 165 G CA 0.780 45.932 45.100 0.087 0.000 0.951 165 G HN 0.732 nan 8.290 nan 0.000 0.564 166 D N -0.192 120.239 120.400 0.051 0.000 2.423 166 D HA 0.484 5.124 4.640 -0.000 0.000 0.212 166 D C 1.306 177.610 176.300 0.007 0.000 1.060 166 D CA 1.745 55.764 54.000 0.030 0.000 0.872 166 D CB 0.395 41.209 40.800 0.023 0.000 1.012 166 D HN 1.751 nan 8.370 nan 0.000 0.503 167 G N -1.614 107.190 108.800 0.006 0.000 2.392 167 G HA2 0.554 4.514 3.960 -0.000 0.000 0.260 167 G HA3 0.554 4.514 3.960 -0.000 0.000 0.260 167 G C -0.724 174.177 174.900 0.002 0.000 1.226 167 G CA -0.068 45.011 45.100 -0.035 0.000 0.913 167 G HN 0.859 nan 8.290 nan 0.000 0.483 168 G N -1.521 107.276 108.800 -0.005 0.000 2.333 168 G HA2 0.462 4.422 3.960 -0.000 0.000 0.330 168 G HA3 0.462 4.422 3.960 -0.000 0.000 0.330 168 G C 0.276 175.194 174.900 0.031 0.000 1.465 168 G CA 0.541 45.659 45.100 0.030 0.000 0.996 168 G HN 0.907 nan 8.290 nan 0.000 0.655 169 R N 0.658 121.182 120.500 0.039 0.000 2.066 169 R HA 0.007 4.346 4.340 -0.000 0.000 0.232 169 R C -0.331 176.019 176.300 0.084 0.000 1.131 169 R CA 2.116 58.242 56.100 0.042 0.000 0.955 169 R CB -0.801 29.516 30.300 0.029 0.000 0.851 169 R HN 0.405 nan 8.270 nan 0.000 0.432 170 P HA -0.209 nan 4.420 nan 0.000 0.216 170 P C 0.659 178.200 177.300 0.402 0.000 1.153 170 P CA 1.494 64.727 63.100 0.220 0.000 0.858 170 P CB -0.075 31.706 31.700 0.134 0.000 0.789 171 E N 0.123 120.508 120.200 0.308 0.000 2.051 171 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 171 E C 1.797 178.344 176.600 -0.089 0.000 0.991 171 E CA 1.257 57.613 56.400 -0.073 0.000 0.799 171 E CB -0.267 29.175 29.700 -0.429 0.000 0.748 171 E HN 0.283 nan 8.360 nan 0.000 0.449 172 E N 0.474 120.659 120.200 -0.025 0.000 2.058 172 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 172 E C 2.340 178.961 176.600 0.036 0.000 0.997 172 E CA 1.307 57.699 56.400 -0.014 0.000 0.801 172 E CB -0.138 29.560 29.700 -0.003 0.000 0.746 172 E HN 0.339 nan 8.360 nan 0.000 0.450 173 L N 0.019 121.295 121.223 0.088 0.000 2.046 173 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 173 L C 2.446 179.402 176.870 0.144 0.000 1.077 173 L CA 0.983 55.886 54.840 0.105 0.000 0.747 173 L CB -0.370 41.764 42.059 0.125 0.000 0.896 173 L HN 0.132 nan 8.230 nan 0.000 0.432 174 F N 0.895 120.878 119.950 0.054 0.000 2.113 174 F HA -0.176 4.351 4.527 0.000 0.000 0.297 174 F C 2.698 178.482 175.800 -0.027 0.000 1.103 174 F CA 1.444 59.460 58.000 0.027 0.000 1.248 174 F CB -0.173 38.861 39.000 0.056 0.000 0.999 174 F HN -0.166 nan 8.300 nan 0.000 0.475 175 R N -0.567 119.941 120.500 0.013 0.000 2.096 175 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 175 R C 2.596 178.866 176.300 -0.051 0.000 1.127 175 R CA 1.401 57.486 56.100 -0.026 0.000 0.968 175 R CB -0.834 29.494 30.300 0.048 0.000 0.861 175 R HN 0.293 nan 8.270 nan 0.000 0.440 176 S N 0.374 116.054 115.700 -0.032 0.000 2.368 176 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 176 S C 2.043 176.598 174.600 -0.076 0.000 1.030 176 S CA 1.193 59.375 58.200 -0.030 0.000 0.999 176 S CB -0.119 63.072 63.200 -0.016 0.000 0.844 176 S HN 0.446 nan 8.310 nan 0.000 0.459 177 A N 1.388 124.137 122.820 -0.119 0.000 1.933 177 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 177 A C 2.200 179.648 177.584 -0.228 0.000 1.175 177 A CA 1.325 53.274 52.037 -0.146 0.000 0.628 177 A CB -0.744 18.177 19.000 -0.130 0.000 0.814 177 A HN 0.573 nan 8.150 nan 0.000 0.444 178 L N -0.625 120.375 121.223 -0.371 0.000 2.017 178 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 178 L C 2.543 179.024 176.870 -0.649 0.000 1.073 178 L CA 1.813 56.350 54.840 -0.505 0.000 0.745 178 L CB -0.684 41.067 42.059 -0.514 0.000 0.894 178 L HN 0.532 nan 8.230 nan 0.000 0.432 179 N N 0.133 118.708 118.700 -0.207 0.000 2.094 179 N HA -0.280 4.460 4.740 -0.000 0.000 0.191 179 N C 1.841 177.357 175.510 0.010 0.000 1.023 179 N CA 1.529 54.624 53.050 0.076 0.000 0.857 179 N CB -0.059 38.532 38.487 0.173 0.000 1.013 179 N HN 0.272 nan 8.380 nan 0.000 0.426 180 E N 0.081 120.234 120.200 -0.078 0.000 2.086 180 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 180 E C 1.712 178.236 176.600 -0.127 0.000 1.012 180 E CA 1.189 57.544 56.400 -0.075 0.000 0.812 180 E CB 0.023 29.674 29.700 -0.083 0.000 0.743 180 E HN 0.413 nan 8.360 nan 0.000 0.453 181 R N -0.554 119.755 120.500 -0.319 0.000 2.090 181 R HA -0.075 4.264 4.340 -0.000 0.000 0.228 181 R C 2.391 178.528 176.300 -0.272 0.000 1.110 181 R CA 0.773 56.583 56.100 -0.483 0.000 0.973 181 R CB -0.648 28.932 30.300 -1.200 0.000 0.869 181 R HN 0.241 nan 8.270 nan 0.000 0.440 182 F N 1.040 120.895 119.950 -0.158 0.000 2.069 182 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 182 F C 2.600 178.430 175.800 0.049 0.000 1.113 182 F CA 0.640 58.622 58.000 -0.031 0.000 1.214 182 F CB -1.260 37.773 39.000 0.054 0.000 0.978 182 F HN -0.271 nan 8.300 nan 0.000 0.474 183 V N -0.202 119.869 119.914 0.262 0.000 2.407 183 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 183 V C 2.388 178.559 176.094 0.129 0.000 1.055 183 V CA 2.026 64.444 62.300 0.195 0.000 1.049 183 V CB -0.542 31.403 31.823 0.203 0.000 0.662 183 V HN 0.213 nan 8.190 nan 0.000 0.455 184 E N -0.209 120.040 120.200 0.083 0.000 2.077 184 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 184 E C 2.037 178.672 176.600 0.059 0.000 0.989 184 E CA 1.658 58.083 56.400 0.041 0.000 0.800 184 E CB -0.565 29.132 29.700 -0.006 0.000 0.746 184 E HN 0.657 nan 8.360 nan 0.000 0.452 185 Y N 0.629 120.910 120.300 -0.031 0.000 2.081 185 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 185 Y C 1.971 177.870 175.900 -0.002 0.000 1.163 185 Y CA 2.193 60.281 58.100 -0.020 0.000 1.135 185 Y CB -0.249 38.204 38.460 -0.011 0.000 0.970 185 Y HN 0.066 nan 8.280 nan 0.000 0.498 186 L N -0.158 121.188 121.223 0.204 0.000 2.083 186 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 186 L C 2.753 179.623 176.870 -0.000 0.000 1.083 186 L CA 1.530 56.429 54.840 0.099 0.000 0.752 186 L CB -0.590 41.545 42.059 0.127 0.000 0.899 186 L HN 0.196 nan 8.230 nan 0.000 0.433 187 R N 0.562 121.068 120.500 0.010 0.000 2.081 187 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 187 R C 2.277 178.545 176.300 -0.054 0.000 1.131 187 R CA 1.457 57.551 56.100 -0.011 0.000 0.960 187 R CB -0.139 30.164 30.300 0.005 0.000 0.856 187 R HN 0.334 nan 8.270 nan 0.000 0.436 188 L N -0.815 120.350 121.223 -0.097 0.000 2.068 188 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 188 L C 2.413 179.170 176.870 -0.188 0.000 1.076 188 L CA 1.281 56.039 54.840 -0.136 0.000 0.753 188 L CB -0.422 41.541 42.059 -0.159 0.000 0.910 188 L HN 0.180 nan 8.230 nan 0.000 0.439 189 T N -0.733 113.640 114.554 -0.302 0.000 2.929 189 T HA -0.075 4.274 4.350 -0.000 0.000 0.271 189 T C 1.399 176.016 174.700 -0.139 0.000 1.085 189 T CA 1.288 63.205 62.100 -0.306 0.000 1.125 189 T CB -0.230 68.337 68.868 -0.501 0.000 0.874 189 T HN 0.706 nan 8.240 nan 0.000 0.494 190 G N 0.460 109.203 108.800 -0.095 0.000 2.199 190 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.254 190 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.254 190 G C 0.489 175.374 174.900 -0.025 0.000 0.982 190 G CA 0.093 45.164 45.100 -0.048 0.000 0.632 190 G HN 0.920 nan 8.290 nan 0.000 0.529 191 G N 0.555 109.342 108.800 -0.023 0.000 2.241 191 G HA2 0.479 4.439 3.960 -0.000 0.000 0.235 191 G HA3 0.479 4.439 3.960 -0.000 0.000 0.235 191 G C 0.858 175.759 174.900 0.002 0.000 1.127 191 G CA 0.788 45.890 45.100 0.003 0.000 0.867 191 G HN 1.416 nan 8.290 nan 0.000 0.473 192 G N 0.516 109.316 108.800 -0.000 0.000 2.795 192 G HA2 0.471 4.431 3.960 -0.000 0.000 0.267 192 G HA3 0.471 4.431 3.960 -0.000 0.000 0.267 192 G C 0.285 175.176 174.900 -0.014 0.000 1.362 192 G CA -0.463 44.636 45.100 -0.002 0.000 1.048 192 G HN 0.930 nan 8.290 nan 0.000 0.547 193 N N -0.775 117.918 118.700 -0.012 0.000 2.688 193 N HA -0.153 4.587 4.740 -0.000 0.000 0.258 193 N C 1.015 176.499 175.510 -0.043 0.000 1.016 193 N CA 0.547 53.582 53.050 -0.026 0.000 0.747 193 N CB -0.605 37.860 38.487 -0.036 0.000 0.895 193 N HN 0.342 nan 8.380 nan 0.000 0.543 194 L N 0.166 121.368 121.223 -0.034 0.000 2.056 194 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 194 L C 2.057 178.862 176.870 -0.109 0.000 1.078 194 L CA 1.939 56.742 54.840 -0.062 0.000 0.749 194 L CB -0.438 41.597 42.059 -0.040 0.000 0.901 194 L HN 0.335 nan 8.230 nan 0.000 0.433 195 S N -1.019 114.636 115.700 -0.076 0.000 2.383 195 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 195 S C 1.838 176.366 174.600 -0.119 0.000 1.026 195 S CA 1.295 59.439 58.200 -0.093 0.000 0.981 195 S CB -0.256 62.919 63.200 -0.041 0.000 0.818 195 S HN 0.602 nan 8.310 nan 0.000 0.472 196 Q N 1.017 120.754 119.800 -0.105 0.000 2.084 196 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 196 Q C 2.183 178.084 176.000 -0.164 0.000 0.978 196 Q CA 1.256 56.981 55.803 -0.129 0.000 0.844 196 Q CB 0.005 28.683 28.738 -0.100 0.000 0.898 196 Q HN 0.421 nan 8.270 nan 0.000 0.426 197 R N -0.285 120.145 120.500 -0.117 0.000 2.073 197 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 197 R C 2.309 178.566 176.300 -0.070 0.000 1.120 197 R CA 1.366 57.438 56.100 -0.046 0.000 0.967 197 R CB -0.109 30.184 30.300 -0.012 0.000 0.862 197 R HN 0.341 nan 8.270 nan 0.000 0.436 198 I N 0.509 120.993 120.570 -0.143 0.000 2.286 198 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 198 I C 2.526 178.572 176.117 -0.118 0.000 1.104 198 I CA 1.526 62.724 61.300 -0.171 0.000 1.397 198 I CB -0.602 37.163 38.000 -0.393 0.000 1.072 198 I HN 0.305 nan 8.210 nan 0.000 0.417 199 T N -0.418 114.053 114.554 -0.138 0.000 2.788 199 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 199 T C 2.021 176.647 174.700 -0.124 0.000 1.044 199 T CA 1.061 63.101 62.100 -0.100 0.000 1.139 199 T CB -0.516 68.279 68.868 -0.122 0.000 0.867 199 T HN 0.334 nan 8.240 nan 0.000 0.454 200 A N 1.510 124.140 122.820 -0.317 0.000 1.898 200 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 200 A C 2.489 179.854 177.584 -0.364 0.000 1.181 200 A CA 1.801 53.470 52.037 -0.613 0.000 0.620 200 A CB -0.982 17.101 19.000 -1.527 0.000 0.819 200 A HN 0.690 nan 8.150 nan 0.000 0.442 201 Q N -0.154 119.589 119.800 -0.094 0.000 2.061 201 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 201 Q C 1.931 178.006 176.000 0.124 0.000 0.984 201 Q CA 2.291 58.205 55.803 0.185 0.000 0.846 201 Q CB -0.274 28.542 28.738 0.131 0.000 0.902 201 Q HN 0.360 nan 8.270 nan 0.000 0.421 202 V N 0.548 120.518 119.914 0.095 0.000 2.343 202 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 202 V C 2.030 178.200 176.094 0.127 0.000 1.051 202 V CA 1.935 64.305 62.300 0.117 0.000 1.036 202 V CB -1.015 30.878 31.823 0.116 0.000 0.654 202 V HN 0.621 nan 8.190 nan 0.000 0.451 203 W N 0.145 121.423 121.300 -0.036 0.000 2.333 203 W HA -0.267 4.393 4.660 0.000 0.000 0.316 203 W C 2.456 178.968 176.519 -0.011 0.000 1.215 203 W CA 2.271 59.593 57.345 -0.040 0.000 1.278 203 W CB -0.536 28.870 29.460 -0.090 0.000 1.154 203 W HN 0.330 nan 8.180 nan 0.000 0.486 204 C N 0.481 119.830 119.300 0.083 0.000 2.466 204 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 204 C C 2.846 177.806 174.990 -0.050 0.000 1.288 204 C CA 0.796 59.830 59.018 0.027 0.000 1.722 204 C CB -1.388 26.489 27.740 0.228 0.000 2.017 204 C HN 0.302 nan 8.230 nan 0.000 0.488 205 L N 0.658 121.885 121.223 0.006 0.000 2.131 205 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 205 L C 2.622 179.468 176.870 -0.039 0.000 1.092 205 L CA 1.341 56.181 54.840 -0.001 0.000 0.759 205 L CB -0.650 41.461 42.059 0.087 0.000 0.903 205 L HN 0.278 nan 8.230 nan 0.000 0.435 206 E N 0.762 120.904 120.200 -0.097 0.000 2.110 206 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 206 E C 2.175 178.650 176.600 -0.208 0.000 0.988 206 E CA 1.089 57.402 56.400 -0.145 0.000 0.804 206 E CB -0.242 29.334 29.700 -0.208 0.000 0.745 206 E HN 0.384 nan 8.360 nan 0.000 0.458 207 L N -0.171 120.865 121.223 -0.310 0.000 2.261 207 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 207 L C 1.748 178.551 176.870 -0.112 0.000 1.114 207 L CA 0.721 55.409 54.840 -0.253 0.000 0.777 207 L CB -0.266 41.632 42.059 -0.269 0.000 0.910 207 L HN 0.195 nan 8.230 nan 0.000 0.440 208 L N -1.155 120.012 121.223 -0.093 0.000 2.607 208 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 208 L C 1.134 178.025 176.870 0.035 0.000 1.123 208 L CA -0.198 54.608 54.840 -0.056 0.000 0.890 208 L CB -0.139 41.820 42.059 -0.167 0.000 1.103 208 L HN 0.109 nan 8.230 nan 0.000 0.468 209 R N 0.764 121.283 120.500 0.032 0.000 2.442 209 R HA 0.250 4.589 4.340 -0.000 0.000 0.291 209 R C 1.029 177.390 176.300 0.101 0.000 1.069 209 R CA 0.870 57.020 56.100 0.083 0.000 1.022 209 R CB 0.571 30.915 30.300 0.074 0.000 0.976 209 R HN 0.271 nan 8.270 nan 0.000 0.443 210 G N 3.609 112.484 108.800 0.125 0.000 2.153 210 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 210 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 210 G C -0.255 174.705 174.900 0.100 0.000 0.994 210 G CA 0.401 45.560 45.100 0.098 0.000 0.698 210 G HN 0.780 nan 8.290 nan 0.000 0.521 211 W N 2.171 123.444 121.300 -0.045 0.000 2.251 211 W HA 0.594 5.254 4.660 0.000 0.000 0.327 211 W C 0.761 177.236 176.519 -0.073 0.000 1.361 211 W CA -0.319 56.989 57.345 -0.062 0.000 1.234 211 W CB 0.435 29.842 29.460 -0.089 0.000 1.212 211 W HN 0.492 nan 8.180 nan 0.000 0.557 212 R N 6.122 126.037 120.500 -0.975 0.000 2.686 212 R HA 0.572 4.912 4.340 -0.000 0.000 0.283 212 R C -2.784 172.604 176.300 -1.520 0.000 0.978 212 R CA -2.351 53.058 56.100 -1.151 0.000 0.897 212 R CB 1.338 31.327 30.300 -0.518 0.000 1.192 212 R HN 0.186 nan 8.270 nan 0.000 0.457 213 P HA 0.064 nan 4.420 nan 0.000 0.271 213 P C -0.374 176.705 177.300 -0.368 0.000 1.233 213 P CA -0.033 62.455 63.100 -1.019 0.000 0.764 213 P CB 0.885 31.965 31.700 -1.034 0.000 0.825 214 E N 1.658 121.828 120.200 -0.050 0.000 2.460 214 E HA 0.239 4.589 4.350 -0.000 0.000 0.200 214 E C 0.784 177.433 176.600 0.080 0.000 1.011 214 E CA 0.251 56.647 56.400 -0.006 0.000 0.912 214 E CB 0.440 30.145 29.700 0.007 0.000 0.953 214 E HN 0.716 nan 8.360 nan 0.000 0.494 215 G N 1.069 109.994 108.800 0.207 0.000 2.326 215 G HA2 0.227 4.186 3.960 -0.000 0.000 0.299 215 G HA3 0.227 4.186 3.960 -0.000 0.000 0.299 215 G C -2.020 172.938 174.900 0.096 0.000 1.643 215 G CA -0.844 44.343 45.100 0.144 0.000 0.916 215 G HN 0.002 nan 8.290 nan 0.000 0.700 216 L N 1.957 123.206 121.223 0.043 0.000 2.526 216 L HA 0.773 5.113 4.340 -0.000 0.000 0.263 216 L C 1.349 178.198 176.870 -0.036 0.000 0.943 216 L CA 0.415 55.197 54.840 -0.097 0.000 0.859 216 L CB 2.041 43.888 42.059 -0.354 0.000 1.313 216 L HN 1.062 nan 8.230 nan 0.000 0.406 217 T N 0.969 115.495 114.554 -0.046 0.000 2.942 217 T HA 0.283 4.633 4.350 -0.000 0.000 0.265 217 T C 0.893 175.575 174.700 -0.030 0.000 1.062 217 T CA 0.532 62.615 62.100 -0.027 0.000 1.139 217 T CB -0.239 68.612 68.868 -0.028 0.000 0.883 217 T HN 0.779 nan 8.240 nan 0.000 0.468 218 A N 3.489 126.275 122.820 -0.056 0.000 2.483 218 A HA 0.508 4.828 4.320 -0.000 0.000 0.238 218 A C -2.211 175.391 177.584 0.029 0.000 1.070 218 A CA -1.275 50.732 52.037 -0.050 0.000 0.770 218 A CB -0.326 18.617 19.000 -0.095 0.000 1.008 218 A HN 0.313 nan 8.150 nan 0.000 0.497 219 P HA 0.326 nan 4.420 nan 0.000 0.272 219 P C -0.212 177.311 177.300 0.372 0.000 1.223 219 P CA 0.057 63.291 63.100 0.223 0.000 0.784 219 P CB 0.741 32.572 31.700 0.218 0.000 0.923 220 T N -0.544 114.203 114.554 0.322 0.000 2.893 220 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 220 T C -0.993 173.642 174.700 -0.108 0.000 1.028 220 T CA -0.847 61.340 62.100 0.144 0.000 0.995 220 T CB 1.171 70.149 68.868 0.183 0.000 1.051 220 T HN 0.252 nan 8.240 nan 0.000 0.470 221 L N 2.103 122.991 121.223 -0.558 0.000 2.385 221 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 221 L C -1.714 174.969 176.870 -0.311 0.000 0.990 221 L CA -1.107 53.296 54.840 -0.728 0.000 0.821 221 L CB 1.668 42.732 42.059 -1.659 0.000 1.279 221 L HN 0.864 nan 8.230 nan 0.000 0.412 222 Y N 4.735 124.885 120.300 -0.250 0.000 2.328 222 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 222 Y C -0.918 174.907 175.900 -0.126 0.000 0.966 222 Y CA -0.754 57.262 58.100 -0.141 0.000 1.136 222 Y CB 1.598 40.015 38.460 -0.072 0.000 1.170 222 Y HN 0.417 nan 8.280 nan 0.000 0.470 223 V N 7.714 127.474 119.914 -0.256 0.000 2.364 223 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 223 V C -0.242 175.815 176.094 -0.062 0.000 1.036 223 V CA -0.656 61.578 62.300 -0.110 0.000 0.880 223 V CB 1.066 32.808 31.823 -0.134 0.000 0.991 223 V HN 0.707 nan 8.190 nan 0.000 0.460 224 R N 6.488 127.084 120.500 0.160 0.000 2.295 224 R HA 0.463 4.803 4.340 -0.000 0.000 0.324 224 R C -2.767 173.599 176.300 0.110 0.000 0.968 224 R CA -1.954 54.284 56.100 0.230 0.000 0.837 224 R CB 1.831 32.301 30.300 0.284 0.000 1.133 224 R HN 0.408 nan 8.270 nan 0.000 0.450 225 P HA 0.056 nan 4.420 nan 0.000 0.271 225 P C -0.285 177.046 177.300 0.052 0.000 1.216 225 P CA 0.130 63.264 63.100 0.056 0.000 0.771 225 P CB 1.377 33.125 31.700 0.079 0.000 0.864 226 A N 3.291 126.117 122.820 0.010 0.000 1.972 226 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 226 A C 1.127 178.724 177.584 0.022 0.000 1.169 226 A CA 1.306 53.348 52.037 0.010 0.000 0.635 226 A CB -0.653 18.337 19.000 -0.016 0.000 0.810 226 A HN 0.643 nan 8.150 nan 0.000 0.446 227 Q N 0.479 120.293 119.800 0.025 0.000 2.307 227 Q HA 0.390 4.730 4.340 -0.000 0.000 0.262 227 Q C -2.751 173.299 176.000 0.084 0.000 0.961 227 Q CA -2.622 53.208 55.803 0.046 0.000 0.882 227 Q CB 1.977 30.739 28.738 0.040 0.000 1.264 227 Q HN 0.223 nan 8.270 nan 0.000 0.446 228 P HA 0.070 nan 4.420 nan 0.000 0.276 228 P C 0.103 177.489 177.300 0.144 0.000 1.252 228 P CA -0.236 62.939 63.100 0.125 0.000 0.802 228 P CB 1.277 33.035 31.700 0.096 0.000 1.035 229 L N 0.138 121.478 121.223 0.195 0.000 2.127 229 L HA 0.046 4.385 4.340 -0.000 0.000 0.203 229 L C 1.194 178.152 176.870 0.146 0.000 1.080 229 L CA 1.083 56.020 54.840 0.163 0.000 0.768 229 L CB -0.183 41.942 42.059 0.110 0.000 0.924 229 L HN 0.280 nan 8.230 nan 0.000 0.444 230 V N -5.481 114.550 119.914 0.194 0.000 3.160 230 V HA 0.327 4.447 4.120 -0.000 0.000 0.310 230 V C 0.466 176.630 176.094 0.115 0.000 1.181 230 V CA -0.852 61.539 62.300 0.152 0.000 1.047 230 V CB 1.830 33.769 31.823 0.193 0.000 1.068 230 V HN -0.006 nan 8.190 nan 0.000 0.441 231 E N -0.142 120.103 120.200 0.076 0.000 2.107 231 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 231 E C 0.494 177.100 176.600 0.009 0.000 0.982 231 E CA 1.317 57.739 56.400 0.036 0.000 0.809 231 E CB 0.020 29.735 29.700 0.024 0.000 0.756 231 E HN 0.825 nan 8.360 nan 0.000 0.459 232 Q N 1.254 121.067 119.800 0.022 0.000 2.936 232 Q HA 0.163 4.503 4.340 -0.000 0.000 0.383 232 Q C -1.113 174.815 176.000 -0.119 0.000 1.167 232 Q CA 0.125 55.905 55.803 -0.038 0.000 1.038 232 Q CB 0.512 29.249 28.738 -0.003 0.000 1.409 232 Q HN 0.125 nan 8.270 nan 0.000 0.448 233 E N 1.096 121.191 120.200 -0.175 0.000 2.229 233 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 233 E C -0.533 175.634 176.600 -0.722 0.000 1.030 233 E CA -0.435 55.713 56.400 -0.420 0.000 0.836 233 E CB 1.046 30.645 29.700 -0.168 0.000 1.068 233 E HN 0.160 nan 8.360 nan 0.000 0.401 234 K N 3.788 123.282 120.400 -1.510 0.000 2.234 234 K HA 0.130 4.450 4.320 -0.000 0.000 0.282 234 K C -1.794 174.348 176.600 -0.763 0.000 1.039 234 K CA -1.760 53.838 56.287 -1.148 0.000 0.928 234 K CB 0.916 32.581 32.500 -1.392 0.000 1.039 234 K HN 0.202 nan 8.250 nan 0.000 0.470 235 P HA -0.158 nan 4.420 nan 0.000 0.219 235 P C 0.231 177.431 177.300 -0.167 0.000 1.146 235 P CA 1.114 64.076 63.100 -0.231 0.000 0.808 235 P CB 0.304 31.900 31.700 -0.173 0.000 0.779 236 E N -1.475 118.607 120.200 -0.197 0.000 2.209 236 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 236 E C 1.517 178.191 176.600 0.124 0.000 0.993 236 E CA 0.943 57.312 56.400 -0.052 0.000 0.819 236 E CB -0.775 28.906 29.700 -0.030 0.000 0.745 236 E HN 0.355 nan 8.360 nan 0.000 0.477 237 W N 0.375 121.658 121.300 -0.027 0.000 2.421 237 W HA -0.017 4.643 4.660 0.000 0.000 0.270 237 W C 1.536 178.055 176.519 -0.001 0.000 1.233 237 W CA 0.740 58.077 57.345 -0.012 0.000 1.226 237 W CB -0.330 29.062 29.460 -0.113 0.000 1.121 237 W HN 0.096 nan 8.180 nan 0.000 0.579 238 R N -1.612 118.982 120.500 0.158 0.000 2.453 238 R HA 0.168 4.508 4.340 -0.000 0.000 0.233 238 R C 2.319 178.585 176.300 -0.056 0.000 0.895 238 R CA 0.527 56.659 56.100 0.053 0.000 1.028 238 R CB -0.251 30.051 30.300 0.004 0.000 1.255 238 R HN 0.024 nan 8.270 nan 0.000 0.571 239 G N 1.590 110.362 108.800 -0.046 0.000 2.459 239 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 239 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 239 G C 0.935 175.777 174.900 -0.097 0.000 1.183 239 G CA 1.148 46.198 45.100 -0.082 0.000 0.776 239 G HN 0.135 nan 8.290 nan 0.000 0.552 240 D N -0.130 120.219 120.400 -0.085 0.000 2.224 240 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 240 D C 2.752 178.947 176.300 -0.175 0.000 0.965 240 D CA 0.334 54.259 54.000 -0.125 0.000 0.852 240 D CB -0.017 40.705 40.800 -0.131 0.000 0.947 240 D HN 0.225 nan 8.370 nan 0.000 0.494 241 V N 0.966 120.796 119.914 -0.140 0.000 2.270 241 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 241 V C 2.678 178.675 176.094 -0.161 0.000 1.043 241 V CA 1.059 63.283 62.300 -0.127 0.000 1.014 241 V CB -0.526 31.335 31.823 0.063 0.000 0.645 241 V HN 0.182 nan 8.190 nan 0.000 0.447 242 L N 0.452 121.529 121.223 -0.242 0.000 2.081 242 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 242 L C 2.711 179.486 176.870 -0.158 0.000 1.080 242 L CA 1.662 56.329 54.840 -0.289 0.000 0.754 242 L CB -0.873 40.995 42.059 -0.319 0.000 0.893 242 L HN 0.388 nan 8.230 nan 0.000 0.433 243 A N -0.164 122.577 122.820 -0.131 0.000 2.024 243 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 243 A C 2.245 179.788 177.584 -0.069 0.000 1.164 243 A CA 1.706 53.687 52.037 -0.092 0.000 0.643 243 A CB -0.471 18.474 19.000 -0.091 0.000 0.806 243 A HN 0.426 nan 8.150 nan 0.000 0.451 244 A N -1.616 121.156 122.820 -0.080 0.000 2.308 244 A HA 0.468 4.788 4.320 -0.000 0.000 0.217 244 A C 0.743 178.347 177.584 0.034 0.000 1.216 244 A CA -0.210 51.807 52.037 -0.033 0.000 0.864 244 A CB -0.123 18.827 19.000 -0.084 0.000 0.902 244 A HN 0.355 nan 8.150 nan 0.000 0.499 245 M N -0.148 119.461 119.600 0.015 0.000 2.211 245 M HA 0.256 4.736 4.480 -0.000 0.000 0.356 245 M C 1.530 177.868 176.300 0.064 0.000 1.216 245 M CA -0.160 55.177 55.300 0.063 0.000 1.134 245 M CB 0.719 33.346 32.600 0.044 0.000 1.564 245 M HN 0.227 nan 8.290 nan 0.000 0.463 246 G N 1.984 110.844 108.800 0.101 0.000 2.448 246 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 246 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 246 G C 0.531 175.494 174.900 0.106 0.000 1.135 246 G CA 0.471 45.641 45.100 0.117 0.000 0.784 246 G HN 0.650 nan 8.290 nan 0.000 0.543 247 Q N -0.862 118.984 119.800 0.078 0.000 2.353 247 Q HA 0.495 4.835 4.340 -0.000 0.000 0.275 247 Q C -2.062 173.947 176.000 0.015 0.000 1.029 247 Q CA -0.570 55.268 55.803 0.059 0.000 0.848 247 Q CB 2.733 31.537 28.738 0.110 0.000 1.390 247 Q HN -0.024 nan 8.270 nan 0.000 0.401 248 V N 2.939 122.867 119.914 0.024 0.000 2.531 248 V HA 0.639 4.759 4.120 -0.000 0.000 0.301 248 V C -0.770 175.351 176.094 0.045 0.000 1.034 248 V CA -0.661 61.666 62.300 0.045 0.000 0.865 248 V CB 1.817 33.636 31.823 -0.007 0.000 0.995 248 V HN 0.584 nan 8.190 nan 0.000 0.424 249 V N 3.323 123.274 119.914 0.062 0.000 2.588 249 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 249 V C -0.102 176.031 176.094 0.066 0.000 1.042 249 V CA -0.705 61.625 62.300 0.050 0.000 0.877 249 V CB 1.991 33.832 31.823 0.030 0.000 0.996 249 V HN 0.942 nan 8.190 nan 0.000 0.425 250 E N 2.438 122.670 120.200 0.055 0.000 2.313 250 E HA 0.662 5.012 4.350 -0.000 0.000 0.276 250 E C -0.452 176.171 176.600 0.038 0.000 1.031 250 E CA -0.252 56.179 56.400 0.051 0.000 0.857 250 E CB 1.437 31.160 29.700 0.038 0.000 1.040 250 E HN 0.893 nan 8.360 nan 0.000 0.408 251 A N 5.019 127.855 122.820 0.027 0.000 2.435 251 A HA 0.587 4.907 4.320 -0.000 0.000 0.304 251 A C -2.634 174.926 177.584 -0.040 0.000 1.064 251 A CA -1.732 50.312 52.037 0.011 0.000 0.727 251 A CB 1.385 20.397 19.000 0.020 0.000 1.284 251 A HN 0.454 nan 8.150 nan 0.000 0.415 252 P HA 0.430 nan 4.420 nan 0.000 0.266 252 P C 0.571 177.562 177.300 -0.514 0.000 1.195 252 P CA 1.674 64.630 63.100 -0.240 0.000 0.768 252 P CB 0.663 32.267 31.700 -0.160 0.000 0.838 253 G N 1.760 110.196 108.800 -0.607 0.000 2.408 253 G HA2 0.213 4.173 3.960 -0.000 0.000 0.682 253 G HA3 0.213 4.173 3.960 -0.000 0.000 0.682 253 G C -1.469 173.371 174.900 -0.100 0.000 1.303 253 G CA -0.343 44.462 45.100 -0.492 0.000 0.966 253 G HN 0.685 nan 8.290 nan 0.000 0.560 254 D N -2.399 118.027 120.400 0.042 0.000 2.588 254 D HA 0.551 5.191 4.640 -0.000 0.000 0.268 254 D C 1.265 177.647 176.300 0.136 0.000 1.176 254 D CA 0.008 54.075 54.000 0.112 0.000 1.080 254 D CB 0.203 41.099 40.800 0.160 0.000 1.186 254 D HN 0.659 nan 8.370 nan 0.000 0.619 255 H N -1.081 118.006 119.070 0.029 0.000 2.357 255 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 255 H C 1.136 176.397 175.328 -0.113 0.000 1.108 255 H CA 2.245 58.231 56.048 -0.103 0.000 1.273 255 H CB -0.125 29.434 29.762 -0.338 0.000 1.367 255 H HN 0.352 nan 8.280 nan 0.000 0.498 256 F N -1.079 118.955 119.950 0.140 0.000 2.317 256 F HA 0.040 4.568 4.527 0.000 0.000 0.290 256 F C 2.835 178.634 175.800 -0.002 0.000 1.075 256 F CA 1.091 59.098 58.000 0.012 0.000 1.380 256 F CB -0.748 38.282 39.000 0.049 0.000 1.093 256 F HN 0.264 nan 8.300 nan 0.000 0.524 257 T N -1.161 113.548 114.554 0.258 0.000 3.035 257 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 257 T C 1.981 176.810 174.700 0.214 0.000 1.109 257 T CA 0.692 62.930 62.100 0.230 0.000 1.119 257 T CB -0.909 68.138 68.868 0.298 0.000 0.900 257 T HN 0.280 nan 8.240 nan 0.000 0.503 258 I N 1.805 122.454 120.570 0.133 0.000 2.300 258 I HA -0.122 4.048 4.170 -0.000 0.000 0.252 258 I C 1.718 177.889 176.117 0.090 0.000 1.119 258 I CA 1.564 62.920 61.300 0.094 0.000 1.384 258 I CB -0.047 37.978 38.000 0.042 0.000 1.062 258 I HN 0.573 nan 8.210 nan 0.000 0.426 259 I N -3.263 117.331 120.570 0.041 0.000 3.936 259 I HA 0.389 4.559 4.170 -0.000 0.000 0.330 259 I C 0.229 176.374 176.117 0.047 0.000 1.509 259 I CA -0.513 60.806 61.300 0.032 0.000 1.126 259 I CB -0.181 37.812 38.000 -0.011 0.000 1.115 259 I HN 0.007 nan 8.210 nan 0.000 0.424 260 E N 1.106 121.351 120.200 0.075 0.000 2.284 260 E HA 0.461 4.811 4.350 -0.000 0.000 0.255 260 E C 1.263 177.893 176.600 0.050 0.000 1.052 260 E CA -0.231 56.211 56.400 0.071 0.000 0.904 260 E CB 1.020 30.774 29.700 0.091 0.000 1.217 260 E HN 0.154 nan 8.360 nan 0.000 0.438 261 G N 1.079 109.896 108.800 0.028 0.000 2.606 261 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.221 261 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.221 261 G C 1.210 176.079 174.900 -0.052 0.000 1.152 261 G CA 1.800 46.898 45.100 -0.002 0.000 0.765 261 G HN 0.743 nan 8.290 nan 0.000 0.595 262 E N -1.144 118.984 120.200 -0.120 0.000 2.208 262 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 262 E C 1.413 177.710 176.600 -0.505 0.000 0.988 262 E CA 1.094 57.297 56.400 -0.328 0.000 0.828 262 E CB -0.246 29.196 29.700 -0.430 0.000 0.763 262 E HN 0.584 nan 8.360 nan 0.000 0.478 263 H N -0.344 118.750 119.070 0.040 0.000 3.058 263 H HA 0.179 4.735 4.556 -0.000 0.000 0.266 263 H C 1.789 177.141 175.328 0.042 0.000 1.135 263 H CA 0.102 56.174 56.048 0.040 0.000 1.174 263 H CB 1.123 30.913 29.762 0.046 0.000 1.581 263 H HN 0.056 nan 8.280 nan 0.000 0.553 264 V N 1.281 121.259 119.914 0.107 0.000 2.490 264 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 264 V C 2.409 178.554 176.094 0.085 0.000 1.061 264 V CA 1.836 64.190 62.300 0.089 0.000 1.064 264 V CB -0.581 31.281 31.823 0.065 0.000 0.670 264 V HN 0.450 nan 8.190 nan 0.000 0.461 265 A N 0.342 123.206 122.820 0.074 0.000 1.858 265 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 265 A C 2.565 180.211 177.584 0.104 0.000 1.190 265 A CA 2.642 54.723 52.037 0.073 0.000 0.617 265 A CB -1.065 17.961 19.000 0.043 0.000 0.827 265 A HN 0.818 nan 8.150 nan 0.000 0.443 266 S N -1.048 114.715 115.700 0.105 0.000 2.402 266 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 266 S C 1.828 176.514 174.600 0.144 0.000 1.021 266 S CA 1.813 60.086 58.200 0.120 0.000 0.974 266 S CB -1.115 62.150 63.200 0.108 0.000 0.800 266 S HN 0.500 nan 8.310 nan 0.000 0.484 267 T N 2.768 117.395 114.554 0.121 0.000 2.737 267 T HA 0.097 4.447 4.350 -0.000 0.000 0.265 267 T C 2.226 176.980 174.700 0.090 0.000 1.038 267 T CA 1.414 63.570 62.100 0.092 0.000 1.144 267 T CB -0.789 68.125 68.868 0.076 0.000 0.866 267 T HN 0.623 nan 8.240 nan 0.000 0.434 268 A N 1.022 123.900 122.820 0.097 0.000 1.969 268 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 268 A C 2.115 179.763 177.584 0.106 0.000 1.169 268 A CA 1.465 53.553 52.037 0.084 0.000 0.635 268 A CB -0.874 18.172 19.000 0.076 0.000 0.810 268 A HN 0.649 nan 8.150 nan 0.000 0.445 269 H N -0.032 119.069 119.070 0.051 0.000 2.321 269 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 269 H C 1.955 177.325 175.328 0.070 0.000 1.087 269 H CA 2.136 58.217 56.048 0.055 0.000 1.319 269 H CB -0.056 29.736 29.762 0.051 0.000 1.379 269 H HN 0.481 nan 8.280 nan 0.000 0.501 270 I N 0.033 120.678 120.570 0.124 0.000 2.252 270 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 270 I C 2.734 178.898 176.117 0.078 0.000 1.102 270 I CA 0.749 62.101 61.300 0.086 0.000 1.385 270 I CB -0.154 37.903 38.000 0.095 0.000 1.064 270 I HN 0.061 nan 8.210 nan 0.000 0.414 271 V N 0.900 120.853 119.914 0.065 0.000 2.307 271 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 271 V C 2.593 178.767 176.094 0.134 0.000 1.045 271 V CA 2.178 64.528 62.300 0.085 0.000 1.024 271 V CB -1.431 30.413 31.823 0.034 0.000 0.651 271 V HN 0.563 nan 8.190 nan 0.000 0.449 272 G N -0.346 108.490 108.800 0.060 0.000 2.440 272 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 272 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 272 G C 1.246 176.154 174.900 0.013 0.000 1.154 272 G CA 1.102 46.220 45.100 0.030 0.000 0.767 272 G HN 0.489 nan 8.290 nan 0.000 0.552 273 D N -0.428 119.945 120.400 -0.045 0.000 2.097 273 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 273 D C 1.856 178.185 176.300 0.048 0.000 0.989 273 D CA 0.682 54.650 54.000 -0.054 0.000 0.827 273 D CB -0.381 40.343 40.800 -0.127 0.000 0.966 273 D HN 0.510 nan 8.370 nan 0.000 0.456 274 W N 1.313 122.586 121.300 -0.046 0.000 2.355 274 W HA -0.101 4.558 4.660 -0.000 0.000 0.309 274 W C 2.101 178.620 176.519 -0.001 0.000 1.206 274 W CA 1.134 58.469 57.345 -0.017 0.000 1.284 274 W CB -0.424 29.032 29.460 -0.007 0.000 1.145 274 W HN -0.077 nan 8.180 nan 0.000 0.502 275 L N 0.140 121.496 121.223 0.222 0.000 2.083 275 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 275 L C 2.737 179.624 176.870 0.028 0.000 1.083 275 L CA 1.514 56.428 54.840 0.124 0.000 0.752 275 L CB -0.803 41.380 42.059 0.207 0.000 0.899 275 L HN -0.053 nan 8.230 nan 0.000 0.433 276 R N -0.318 120.176 120.500 -0.011 0.000 2.081 276 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 276 R C 2.271 178.522 176.300 -0.080 0.000 1.131 276 R CA 1.482 57.563 56.100 -0.032 0.000 0.960 276 R CB -0.104 30.172 30.300 -0.040 0.000 0.856 276 R HN 0.197 nan 8.270 nan 0.000 0.436 277 E N 0.687 120.790 120.200 -0.161 0.000 2.058 277 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 277 E C 1.713 178.128 176.600 -0.309 0.000 0.997 277 E CA 1.789 58.054 56.400 -0.225 0.000 0.801 277 E CB -0.243 29.297 29.700 -0.266 0.000 0.746 277 E HN 0.325 nan 8.360 nan 0.000 0.450 278 A N 0.340 122.860 122.820 -0.500 0.000 1.917 278 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 278 A C 2.163 179.513 177.584 -0.390 0.000 1.182 278 A CA 1.933 53.622 52.037 -0.579 0.000 0.633 278 A CB -0.903 17.603 19.000 -0.823 0.000 0.819 278 A HN 0.452 nan 8.150 nan 0.000 0.448 279 H N -0.708 118.226 119.070 -0.226 0.000 2.448 279 H HA 0.270 4.826 4.556 -0.000 0.000 0.292 279 H C 1.683 176.939 175.328 -0.120 0.000 1.035 279 H CA 0.561 56.522 56.048 -0.145 0.000 1.349 279 H CB -0.283 29.418 29.762 -0.102 0.000 1.425 279 H HN 0.569 nan 8.280 nan 0.000 0.539 280 A N 0.000 122.809 122.820 -0.018 0.000 2.254 280 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 280 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 280 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486