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 2np1_1_B DATA FIRST_RESID 1 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.528 32.500 0.047 0.000 1.064 2 c N 0.669 119.321 118.600 0.087 0.000 2.486 2 c HA 0.660 5.230 4.570 0.001 0.000 0.348 2 c C 0.294 174.445 174.090 0.101 0.000 1.203 2 c CA -0.697 55.697 56.329 0.109 0.000 1.911 2 c CB 1.253 43.849 42.510 0.144 0.000 2.340 2 c HN 0.711 nan 8.230 nan 0.000 0.511 3 T N 0.552 115.163 114.554 0.094 0.000 2.882 3 T HA 0.284 4.634 4.350 0.001 0.000 0.287 3 T C 0.345 175.057 174.700 0.020 0.000 0.992 3 T CA -0.321 61.795 62.100 0.026 0.000 1.076 3 T CB 1.084 69.930 68.868 -0.037 0.000 0.961 3 T HN 0.691 nan 8.240 nan 0.000 0.490 4 K N 1.003 121.411 120.400 0.014 0.000 2.414 4 K HA 0.235 4.555 4.320 0.001 0.000 0.204 4 K C 0.458 177.050 176.600 -0.013 0.000 1.026 4 K CA -0.104 56.195 56.287 0.020 0.000 1.108 4 K CB 0.326 32.845 32.500 0.032 0.000 0.855 4 K HN 0.238 nan 8.250 nan 0.000 0.517 5 N N 1.080 119.758 118.700 -0.037 0.000 2.558 5 N HA 0.149 4.889 4.740 0.001 0.000 0.281 5 N C -1.262 174.220 175.510 -0.046 0.000 1.219 5 N CA 0.019 53.051 53.050 -0.031 0.000 0.942 5 N CB 1.279 39.757 38.487 -0.014 0.000 1.241 5 N HN 0.089 nan 8.380 nan 0.000 0.511 6 A N 0.729 123.505 122.820 -0.073 0.000 2.258 6 A HA 0.546 4.866 4.320 0.001 0.000 0.316 6 A C 0.025 177.606 177.584 -0.006 0.000 1.279 6 A CA -0.544 51.465 52.037 -0.047 0.000 0.876 6 A CB 0.496 19.416 19.000 -0.133 0.000 1.170 6 A HN 0.282 nan 8.150 nan 0.000 0.520 7 L N 2.560 123.790 121.223 0.012 0.000 2.331 7 L HA 0.484 4.824 4.340 0.001 0.000 0.278 7 L C 1.059 177.929 176.870 -0.001 0.000 1.106 7 L CA -0.279 54.563 54.840 0.003 0.000 0.824 7 L CB 1.226 43.293 42.059 0.013 0.000 1.142 7 L HN 0.817 nan 8.230 nan 0.000 0.443 8 A N 3.546 126.339 122.820 -0.044 0.000 2.366 8 A HA 0.145 4.465 4.320 0.001 0.000 0.250 8 A C 0.037 177.605 177.584 -0.027 0.000 1.099 8 A CA -0.187 51.792 52.037 -0.097 0.000 0.794 8 A CB 0.284 19.178 19.000 -0.177 0.000 1.056 8 A HN 0.756 nan 8.150 nan 0.000 0.499 9 Q N -0.088 119.698 119.800 -0.022 0.000 2.332 9 Q HA 0.168 4.508 4.340 0.001 0.000 0.263 9 Q C -0.484 175.592 176.000 0.127 0.000 0.979 9 Q CA 0.200 56.060 55.803 0.095 0.000 0.885 9 Q CB 0.455 29.284 28.738 0.151 0.000 1.218 9 Q HN 0.690 nan 8.270 nan 0.000 0.405 10 T N 2.381 117.004 114.554 0.115 0.000 2.761 10 T HA 0.347 4.697 4.350 0.001 0.000 0.296 10 T C 0.427 175.197 174.700 0.116 0.000 0.934 10 T CA 0.965 63.126 62.100 0.101 0.000 1.091 10 T CB 0.280 69.192 68.868 0.074 0.000 0.896 10 T HN 0.887 nan 8.240 nan 0.000 0.515 11 G N 4.077 112.948 108.800 0.119 0.000 2.212 11 G HA2 -0.234 3.726 3.960 0.001 0.000 0.255 11 G HA3 -0.234 3.726 3.960 0.001 0.000 0.255 11 G C -0.015 174.954 174.900 0.116 0.000 1.062 11 G CA -0.239 44.919 45.100 0.096 0.000 0.815 11 G HN 0.778 nan 8.290 nan 0.000 0.497 12 F N 1.497 121.464 119.950 0.029 0.000 2.543 12 F HA 0.345 4.872 4.527 0.000 0.000 0.375 12 F C 0.520 176.360 175.800 0.067 0.000 1.075 12 F CA -0.717 57.301 58.000 0.030 0.000 1.225 12 F CB 0.461 39.478 39.000 0.030 0.000 1.099 12 F HN 0.219 nan 8.300 nan 0.000 0.561 13 N N 6.453 124.781 118.700 -0.619 0.000 2.437 13 N HA 0.076 4.817 4.740 0.001 0.000 0.243 13 N C 0.861 175.854 175.510 -0.862 0.000 1.041 13 N CA -0.391 52.343 53.050 -0.527 0.000 0.940 13 N CB 0.666 39.022 38.487 -0.218 0.000 1.133 13 N HN 0.858 nan 8.380 nan 0.000 0.506 14 K N 2.962 122.959 120.400 -0.671 0.000 2.211 14 K HA -0.109 4.212 4.320 0.001 0.000 0.203 14 K C 0.345 177.032 176.600 0.145 0.000 1.050 14 K CA 0.944 57.116 56.287 -0.192 0.000 0.945 14 K CB 0.191 32.869 32.500 0.297 0.000 0.732 14 K HN 0.438 nan 8.250 nan 0.000 0.451 15 D N 1.853 122.274 120.400 0.036 0.000 2.149 15 D HA -0.133 4.508 4.640 0.001 0.000 0.198 15 D C 1.610 177.958 176.300 0.079 0.000 0.990 15 D CA 1.351 55.398 54.000 0.078 0.000 0.839 15 D CB 0.052 40.868 40.800 0.026 0.000 0.948 15 D HN 0.376 nan 8.370 nan 0.000 0.460 16 K N -0.470 119.956 120.400 0.042 0.000 2.076 16 K HA -0.097 4.224 4.320 0.001 0.000 0.204 16 K C 2.142 178.817 176.600 0.124 0.000 1.051 16 K CA 0.396 56.717 56.287 0.055 0.000 0.949 16 K CB -0.162 32.365 32.500 0.045 0.000 0.726 16 K HN 0.094 nan 8.250 nan 0.000 0.443 17 Y N 0.221 120.572 120.300 0.085 0.000 2.163 17 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 17 Y C 0.627 176.545 175.900 0.029 0.000 1.136 17 Y CA 1.340 59.550 58.100 0.183 0.000 1.147 17 Y CB 0.163 38.711 38.460 0.147 0.000 0.987 17 Y HN -0.122 nan 8.280 nan 0.000 0.509 18 F N 1.836 121.984 119.950 0.329 0.000 2.871 18 F HA 0.145 4.672 4.527 0.001 0.000 0.317 18 F C 0.895 176.735 175.800 0.066 0.000 1.193 18 F CA -0.414 57.703 58.000 0.195 0.000 1.311 18 F CB -0.647 38.491 39.000 0.231 0.000 1.380 18 F HN 0.230 nan 8.300 nan 0.000 0.557 19 N N -0.109 118.634 118.700 0.073 0.000 2.270 19 N HA 0.133 4.874 4.740 0.001 0.000 0.198 19 N C 1.472 176.967 175.510 -0.025 0.000 1.117 19 N CA 0.657 53.715 53.050 0.014 0.000 0.845 19 N CB 0.311 38.766 38.487 -0.054 0.000 0.980 19 N HN 0.420 nan 8.380 nan 0.000 0.486 20 G N -0.343 108.446 108.800 -0.017 0.000 2.176 20 G HA2 -0.262 3.699 3.960 0.001 0.000 0.253 20 G HA3 -0.262 3.699 3.960 0.001 0.000 0.253 20 G C -0.523 174.310 174.900 -0.111 0.000 0.979 20 G CA 0.268 45.348 45.100 -0.034 0.000 0.641 20 G HN 0.537 nan 8.290 nan 0.000 0.530 21 D N -0.713 119.563 120.400 -0.207 0.000 2.387 21 D HA 0.601 5.241 4.640 0.001 0.000 0.255 21 D C 0.691 176.752 176.300 -0.399 0.000 1.081 21 D CA -0.288 53.528 54.000 -0.306 0.000 0.994 21 D CB 1.630 42.191 40.800 -0.397 0.000 1.127 21 D HN 0.130 nan 8.370 nan 0.000 0.513 22 V N 1.444 121.101 119.914 -0.428 0.000 2.607 22 V HA 0.319 4.440 4.120 0.001 0.000 0.289 22 V C -0.548 175.175 176.094 -0.618 0.000 1.053 22 V CA -0.269 61.734 62.300 -0.494 0.000 0.996 22 V CB 0.920 32.409 31.823 -0.557 0.000 0.995 22 V HN 0.483 nan 8.190 nan 0.000 0.476 23 W N 2.849 123.871 121.300 -0.462 0.000 2.656 23 W HA 0.637 5.297 4.660 0.001 0.000 0.327 23 W C -0.900 175.380 176.519 -0.397 0.000 1.041 23 W CA -0.497 56.652 57.345 -0.327 0.000 1.229 23 W CB 1.461 30.769 29.460 -0.252 0.000 1.397 23 W HN 0.446 nan 8.180 nan 0.000 0.479 24 Y N 1.465 121.824 120.300 0.098 0.000 2.420 24 Y HA 0.540 5.090 4.550 0.001 0.000 0.334 24 Y C 0.217 176.162 175.900 0.074 0.000 1.094 24 Y CA -1.282 56.790 58.100 -0.046 0.000 1.126 24 Y CB 0.941 39.248 38.460 -0.256 0.000 1.217 24 Y HN -0.052 nan 8.280 nan 0.000 0.462 25 V N 2.433 122.494 119.914 0.246 0.000 2.385 25 V HA 0.090 4.211 4.120 0.001 0.000 0.269 25 V C 0.738 176.993 176.094 0.268 0.000 1.043 25 V CA 0.254 62.686 62.300 0.220 0.000 0.906 25 V CB 0.809 32.723 31.823 0.153 0.000 0.995 25 V HN 1.099 nan 8.190 nan 0.000 0.467 26 T N 0.813 115.520 114.554 0.254 0.000 3.033 26 T HA 0.182 4.532 4.350 0.001 0.000 0.248 26 T C 0.235 175.083 174.700 0.247 0.000 1.040 26 T CA 0.197 62.435 62.100 0.229 0.000 1.133 26 T CB 0.180 69.159 68.868 0.185 0.000 0.895 26 T HN 0.618 nan 8.240 nan 0.000 0.465 27 D N -0.010 120.562 120.400 0.288 0.000 2.661 27 D HA 0.600 5.240 4.640 0.001 0.000 0.228 27 D C -1.555 174.990 176.300 0.408 0.000 1.183 27 D CA -0.843 53.312 54.000 0.260 0.000 0.844 27 D CB 1.743 42.682 40.800 0.233 0.000 1.555 27 D HN 0.520 nan 8.370 nan 0.000 0.453 28 Y N -0.573 119.877 120.300 0.249 0.000 2.581 28 Y HA 0.695 5.246 4.550 0.001 0.000 0.337 28 Y C -2.258 173.502 175.900 -0.233 0.000 1.108 28 Y CA -1.485 56.679 58.100 0.108 0.000 1.033 28 Y CB 0.944 39.432 38.460 0.048 0.000 1.318 28 Y HN 0.356 nan 8.280 nan 0.000 0.459 29 L N 3.677 124.680 121.223 -0.366 0.000 2.342 29 L HA 0.537 4.877 4.340 0.001 0.000 0.276 29 L C -1.370 175.463 176.870 -0.061 0.000 0.997 29 L CA -0.275 54.243 54.840 -0.536 0.000 0.838 29 L CB 1.069 42.438 42.059 -1.149 0.000 1.224 29 L HN 0.817 nan 8.230 nan 0.000 0.416 30 D N 3.780 124.203 120.400 0.037 0.000 2.193 30 D HA 0.288 4.929 4.640 0.001 0.000 0.244 30 D C 0.622 176.927 176.300 0.008 0.000 1.064 30 D CA -0.121 53.910 54.000 0.050 0.000 0.845 30 D CB 1.652 42.507 40.800 0.091 0.000 1.148 30 D HN 0.611 nan 8.370 nan 0.000 0.464 31 L N 2.193 123.425 121.223 0.014 0.000 2.408 31 L HA 0.186 4.526 4.340 0.001 0.000 0.215 31 L C 0.801 177.672 176.870 0.002 0.000 1.081 31 L CA 0.339 55.191 54.840 0.019 0.000 0.840 31 L CB 0.312 42.405 42.059 0.055 0.000 1.002 31 L HN 0.349 nan 8.230 nan 0.000 0.468 32 E N 0.696 120.889 120.200 -0.011 0.000 2.490 32 E HA 0.203 4.553 4.350 0.001 0.000 0.232 32 E C -2.161 174.418 176.600 -0.034 0.000 1.091 32 E CA -1.914 54.472 56.400 -0.023 0.000 1.050 32 E CB 0.723 30.404 29.700 -0.032 0.000 1.342 32 E HN 0.103 nan 8.360 nan 0.000 0.454 33 P HA 0.108 nan 4.420 nan 0.000 0.282 33 P C -0.386 176.888 177.300 -0.042 0.000 1.286 33 P CA -0.338 62.745 63.100 -0.029 0.000 0.777 33 P CB 0.741 32.431 31.700 -0.015 0.000 1.184 34 D N -1.265 119.108 120.400 -0.045 0.000 2.392 34 D HA 0.069 4.710 4.640 0.001 0.000 0.246 34 D C 0.696 176.973 176.300 -0.037 0.000 1.013 34 D CA -0.266 53.703 54.000 -0.051 0.000 0.993 34 D CB 1.297 42.055 40.800 -0.070 0.000 1.219 34 D HN 0.364 nan 8.370 nan 0.000 0.538 35 D N -0.624 119.753 120.400 -0.038 0.000 2.106 35 D HA -0.089 4.551 4.640 0.001 0.000 0.203 35 D C 0.984 177.268 176.300 -0.027 0.000 0.977 35 D CA 0.770 54.752 54.000 -0.030 0.000 0.844 35 D CB -0.201 40.582 40.800 -0.029 0.000 1.002 35 D HN 0.161 nan 8.370 nan 0.000 0.461 36 V N 1.533 121.428 119.914 -0.032 0.000 2.370 36 V HA 0.266 4.387 4.120 0.001 0.000 0.257 36 V C -2.319 173.757 176.094 -0.030 0.000 1.064 36 V CA -1.795 60.488 62.300 -0.028 0.000 0.975 36 V CB -0.094 31.710 31.823 -0.031 0.000 1.067 36 V HN -0.010 nan 8.190 nan 0.000 0.485 37 P HA 0.170 nan 4.420 nan 0.000 0.261 37 P C -0.468 176.829 177.300 -0.005 0.000 1.183 37 P CA 0.373 63.466 63.100 -0.011 0.000 0.761 37 P CB 0.706 32.404 31.700 -0.003 0.000 0.785 38 K N 2.714 123.113 120.400 -0.002 0.000 2.498 38 K HA 0.322 4.643 4.320 0.001 0.000 0.254 38 K C -0.322 176.324 176.600 0.077 0.000 0.933 38 K CA -1.017 55.280 56.287 0.017 0.000 0.806 38 K CB 2.416 34.893 32.500 -0.039 0.000 1.301 38 K HN 0.449 nan 8.250 nan 0.000 0.432 39 R N 1.842 122.421 120.500 0.132 0.000 2.229 39 R HA 0.349 4.689 4.340 0.001 0.000 0.332 39 R C -1.280 175.193 176.300 0.288 0.000 0.989 39 R CA -0.367 55.850 56.100 0.195 0.000 0.842 39 R CB 0.396 30.776 30.300 0.133 0.000 1.119 39 R HN 0.286 nan 8.270 nan 0.000 0.456 40 Y N 1.925 122.222 120.300 -0.004 0.000 2.602 40 Y HA 0.596 5.147 4.550 0.001 0.000 0.330 40 Y C -0.396 175.487 175.900 -0.028 0.000 1.114 40 Y CA -1.835 56.217 58.100 -0.080 0.000 1.182 40 Y CB 2.076 40.431 38.460 -0.175 0.000 1.305 40 Y HN 0.732 nan 8.280 nan 0.000 0.502 41 c N 1.861 120.379 118.600 -0.136 0.000 2.498 41 c HA 0.965 5.535 4.570 0.001 0.000 0.316 41 c C -0.478 173.519 174.090 -0.155 0.000 1.209 41 c CA -0.834 55.472 56.329 -0.037 0.000 1.518 41 c CB 0.461 42.948 42.510 -0.039 0.000 2.147 41 c HN 0.833 nan 8.230 nan 0.000 0.483 42 A N 1.703 124.546 122.820 0.037 0.000 2.574 42 A HA 1.019 5.339 4.320 0.001 0.000 0.297 42 A C -1.043 176.649 177.584 0.181 0.000 1.062 42 A CA -0.009 51.965 52.037 -0.105 0.000 0.686 42 A CB 1.374 20.117 19.000 -0.428 0.000 1.285 42 A HN 1.832 nan 8.150 nan 0.000 0.403 43 A N 0.229 123.133 122.820 0.141 0.000 2.609 43 A HA 0.935 5.255 4.320 0.001 0.000 0.291 43 A C -1.371 176.202 177.584 -0.017 0.000 1.096 43 A CA -0.127 51.946 52.037 0.061 0.000 0.684 43 A CB 1.227 20.259 19.000 0.053 0.000 1.282 43 A HN 2.390 nan 8.150 nan 0.000 0.412 44 L N -2.624 118.554 121.223 -0.074 0.000 2.518 44 L HA 1.017 5.357 4.340 0.001 0.000 0.257 44 L C -0.523 176.318 176.870 -0.047 0.000 0.980 44 L CA -0.593 54.227 54.840 -0.033 0.000 0.837 44 L CB 1.758 43.793 42.059 -0.041 0.000 1.410 44 L HN 1.559 nan 8.230 nan 0.000 0.410 45 A N 1.211 124.024 122.820 -0.012 0.000 2.356 45 A HA 1.016 5.337 4.320 0.001 0.000 0.310 45 A C -0.622 176.986 177.584 0.041 0.000 1.075 45 A CA 0.031 52.044 52.037 -0.040 0.000 0.746 45 A CB 1.462 20.436 19.000 -0.045 0.000 1.221 45 A HN 1.608 nan 8.150 nan 0.000 0.443 46 A N 1.467 124.310 122.820 0.037 0.000 2.393 46 A HA 0.977 5.298 4.320 0.001 0.000 0.306 46 A C 0.156 177.890 177.584 0.249 0.000 1.050 46 A CA 0.087 52.235 52.037 0.185 0.000 0.724 46 A CB 1.501 20.569 19.000 0.113 0.000 1.248 46 A HN 2.357 nan 8.150 nan 0.000 0.424 47 G N -0.134 108.886 108.800 0.367 0.000 2.510 47 G HA2 0.697 4.657 3.960 0.001 0.000 0.277 47 G HA3 0.697 4.657 3.960 0.001 0.000 0.277 47 G C -0.584 174.431 174.900 0.192 0.000 1.223 47 G CA 0.365 45.632 45.100 0.279 0.000 0.887 47 G HN 1.502 nan 8.290 nan 0.000 0.485 48 T N -2.312 112.306 114.554 0.107 0.000 2.908 48 T HA 0.865 5.216 4.350 0.001 0.000 0.290 48 T C -0.487 174.241 174.700 0.046 0.000 1.034 48 T CA -0.088 62.044 62.100 0.053 0.000 1.010 48 T CB 1.969 70.858 68.868 0.034 0.000 1.068 48 T HN 2.115 nan 8.240 nan 0.000 0.481 49 A N 0.978 123.819 122.820 0.035 0.000 2.491 49 A HA 0.671 4.991 4.320 0.001 0.000 0.293 49 A C 0.385 177.983 177.584 0.024 0.000 1.047 49 A CA -0.573 51.483 52.037 0.031 0.000 0.735 49 A CB 0.647 19.670 19.000 0.039 0.000 1.281 49 A HN 1.793 nan 8.150 nan 0.000 0.398 50 S N 0.875 116.586 115.700 0.019 0.000 3.641 50 S HA -0.078 4.392 4.470 0.001 0.000 0.346 50 S C 1.727 176.334 174.600 0.012 0.000 1.074 50 S CA 1.766 59.975 58.200 0.015 0.000 1.026 50 S CB -1.673 61.537 63.200 0.016 0.000 0.908 50 S HN 2.892 nan 8.310 nan 0.000 0.479 51 G N -0.217 108.589 108.800 0.011 0.000 2.234 51 G HA2 -0.344 3.617 3.960 0.001 0.000 0.260 51 G HA3 -0.344 3.617 3.960 0.001 0.000 0.260 51 G C -0.056 174.845 174.900 0.001 0.000 0.987 51 G CA 0.764 45.868 45.100 0.007 0.000 0.625 51 G HN 0.681 nan 8.290 nan 0.000 0.532 52 K N 0.234 120.636 120.400 0.004 0.000 2.118 52 K HA 0.620 4.940 4.320 0.001 0.000 0.254 52 K C 0.352 176.940 176.600 -0.019 0.000 0.961 52 K CA -0.846 55.439 56.287 -0.003 0.000 0.876 52 K CB 1.919 34.426 32.500 0.011 0.000 1.077 52 K HN 0.181 nan 8.250 nan 0.000 0.440 53 L N 2.848 124.033 121.223 -0.063 0.000 2.367 53 L HA 0.162 4.502 4.340 0.001 0.000 0.275 53 L C 0.460 177.318 176.870 -0.021 0.000 1.129 53 L CA 0.202 54.951 54.840 -0.152 0.000 0.839 53 L CB 0.346 42.172 42.059 -0.387 0.000 1.133 53 L HN 0.340 nan 8.230 nan 0.000 0.453 54 K N 3.477 123.916 120.400 0.066 0.000 2.395 54 K HA 0.563 4.883 4.320 0.001 0.000 0.247 54 K C -1.188 175.550 176.600 0.230 0.000 0.973 54 K CA -0.776 55.592 56.287 0.135 0.000 0.828 54 K CB 2.938 35.504 32.500 0.109 0.000 1.272 54 K HN 0.469 nan 8.250 nan 0.000 0.439 55 E N 0.387 120.727 120.200 0.233 0.000 2.308 55 E HA 0.537 4.887 4.350 0.001 0.000 0.275 55 E C -1.854 174.876 176.600 0.217 0.000 0.890 55 E CA -0.648 55.903 56.400 0.251 0.000 0.754 55 E CB 1.990 31.875 29.700 0.309 0.000 1.207 55 E HN 0.674 nan 8.360 nan 0.000 0.426 56 A N 3.800 126.724 122.820 0.175 0.000 2.342 56 A HA 0.736 5.057 4.320 0.001 0.000 0.323 56 A C -1.547 176.133 177.584 0.159 0.000 1.125 56 A CA -0.557 51.588 52.037 0.180 0.000 0.785 56 A CB 0.895 19.985 19.000 0.150 0.000 1.221 56 A HN 0.485 nan 8.150 nan 0.000 0.463 57 L N 1.223 122.559 121.223 0.189 0.000 2.354 57 L HA 0.687 5.028 4.340 0.001 0.000 0.269 57 L C -1.109 175.849 176.870 0.147 0.000 1.005 57 L CA -0.386 54.528 54.840 0.122 0.000 0.819 57 L CB 2.053 44.169 42.059 0.095 0.000 1.311 57 L HN 0.711 nan 8.230 nan 0.000 0.423 58 Y N 1.567 121.783 120.300 -0.140 0.000 2.433 58 Y HA 0.624 5.174 4.550 0.001 0.000 0.337 58 Y C -1.388 174.272 175.900 -0.401 0.000 1.026 58 Y CA -0.579 57.325 58.100 -0.326 0.000 1.037 58 Y CB 1.334 39.645 38.460 -0.247 0.000 1.245 58 Y HN 0.691 nan 8.280 nan 0.000 0.443 59 H N 4.581 122.849 119.070 -1.337 0.000 2.717 59 H HA 0.494 5.050 4.556 0.001 0.000 0.366 59 H C -1.963 172.485 175.328 -1.468 0.000 1.132 59 H CA -0.716 54.544 56.048 -1.314 0.000 1.180 59 H CB 1.903 30.651 29.762 -1.690 0.000 1.678 59 H HN 0.625 nan 8.280 nan 0.000 0.537 60 Y N 1.358 120.917 120.300 -1.236 0.000 2.470 60 Y HA 0.354 4.904 4.550 0.001 0.000 0.341 60 Y C -1.643 173.681 175.900 -0.961 0.000 1.021 60 Y CA -1.110 56.408 58.100 -0.970 0.000 1.025 60 Y CB 1.901 39.911 38.460 -0.751 0.000 1.266 60 Y HN 0.668 nan 8.280 nan 0.000 0.448 61 D N 7.792 127.519 120.400 -1.122 0.000 2.440 61 D HA 0.411 5.052 4.640 0.001 0.000 0.239 61 D C -2.179 173.499 176.300 -1.037 0.000 1.084 61 D CA -2.630 50.869 54.000 -0.834 0.000 0.843 61 D CB 2.421 43.039 40.800 -0.303 0.000 1.097 61 D HN 0.308 nan 8.370 nan 0.000 0.531 62 P HA -0.150 nan 4.420 nan 0.000 0.216 62 P C 1.260 178.389 177.300 -0.285 0.000 1.153 62 P CA 1.017 63.755 63.100 -0.604 0.000 0.844 62 P CB 0.453 32.038 31.700 -0.190 0.000 0.787 63 K N 0.800 121.089 120.400 -0.186 0.000 1.987 63 K HA -0.179 4.142 4.320 0.001 0.000 0.216 63 K C 2.115 178.657 176.600 -0.097 0.000 1.051 63 K CA 3.096 59.327 56.287 -0.094 0.000 0.942 63 K CB -1.266 31.203 32.500 -0.052 0.000 0.722 63 K HN 0.187 nan 8.250 nan 0.000 0.444 64 T N -2.872 111.611 114.554 -0.119 0.000 3.067 64 T HA -0.007 4.344 4.350 0.001 0.000 0.261 64 T C 0.921 175.554 174.700 -0.111 0.000 1.110 64 T CA 0.818 62.864 62.100 -0.089 0.000 1.113 64 T CB -0.164 68.668 68.868 -0.061 0.000 0.917 64 T HN 0.529 nan 8.240 nan 0.000 0.499 65 Q N 0.221 119.883 119.800 -0.230 0.000 2.460 65 Q HA -0.154 4.187 4.340 0.001 0.000 0.248 65 Q C -0.883 175.062 176.000 -0.092 0.000 0.847 65 Q CA 0.725 56.414 55.803 -0.189 0.000 1.214 65 Q CB -1.292 27.442 28.738 -0.006 0.000 1.523 65 Q HN 0.669 nan 8.270 nan 0.000 0.602 66 D N 0.304 120.619 120.400 -0.141 0.000 2.255 66 D HA 0.322 4.963 4.640 0.001 0.000 0.249 66 D C 0.219 176.496 176.300 -0.038 0.000 1.078 66 D CA 0.906 54.891 54.000 -0.025 0.000 0.896 66 D CB 1.104 41.909 40.800 0.008 0.000 1.194 66 D HN 0.235 nan 8.370 nan 0.000 0.429 67 T N -0.643 113.950 114.554 0.065 0.000 2.903 67 T HA 0.718 5.068 4.350 0.001 0.000 0.299 67 T C -0.819 173.947 174.700 0.110 0.000 1.093 67 T CA -0.833 61.228 62.100 -0.064 0.000 1.002 67 T CB 1.253 70.063 68.868 -0.097 0.000 1.127 67 T HN 0.274 nan 8.240 nan 0.000 0.488 68 F N -0.520 119.246 119.950 -0.305 0.000 2.613 68 F HA 0.843 5.371 4.527 0.001 0.000 0.310 68 F C -1.975 173.665 175.800 -0.266 0.000 1.085 68 F CA -1.898 56.016 58.000 -0.144 0.000 0.945 68 F CB 0.875 39.826 39.000 -0.082 0.000 1.298 68 F HN 0.617 nan 8.300 nan 0.000 0.455 69 Y N 0.099 120.535 120.300 0.227 0.000 2.524 69 Y HA 0.627 5.178 4.550 0.001 0.000 0.344 69 Y C -0.578 175.457 175.900 0.226 0.000 1.012 69 Y CA -0.932 57.282 58.100 0.191 0.000 1.068 69 Y CB 1.925 40.497 38.460 0.187 0.000 1.249 69 Y HN 0.594 nan 8.280 nan 0.000 0.468 70 D N 0.949 121.572 120.400 0.372 0.000 2.756 70 D HA 0.597 5.237 4.640 0.001 0.000 0.226 70 D C -1.522 174.969 176.300 0.318 0.000 1.186 70 D CA -0.396 53.811 54.000 0.346 0.000 0.845 70 D CB 3.226 44.217 40.800 0.318 0.000 1.610 70 D HN 0.214 nan 8.370 nan 0.000 0.465 71 V N 1.068 121.165 119.914 0.304 0.000 2.709 71 V HA 0.557 4.677 4.120 0.001 0.000 0.308 71 V C -0.416 175.840 176.094 0.271 0.000 1.062 71 V CA -0.476 61.975 62.300 0.253 0.000 0.901 71 V CB 2.043 33.977 31.823 0.184 0.000 1.003 71 V HN 0.644 nan 8.190 nan 0.000 0.425 72 S N 2.282 118.134 115.700 0.254 0.000 2.595 72 S HA 0.669 5.140 4.470 0.001 0.000 0.281 72 S C -0.922 173.773 174.600 0.159 0.000 1.117 72 S CA -0.898 57.431 58.200 0.215 0.000 0.873 72 S CB 2.348 65.681 63.200 0.221 0.000 1.108 72 S HN 0.887 nan 8.310 nan 0.000 0.477 73 E N 1.685 121.953 120.200 0.113 0.000 2.158 73 E HA 0.549 4.899 4.350 0.001 0.000 0.271 73 E C -1.389 175.260 176.600 0.081 0.000 0.911 73 E CA -0.748 55.703 56.400 0.085 0.000 0.767 73 E CB 0.632 30.367 29.700 0.058 0.000 1.120 73 E HN 0.567 nan 8.360 nan 0.000 0.405 74 L N 3.153 124.430 121.223 0.089 0.000 2.343 74 L HA 0.391 4.732 4.340 0.001 0.000 0.275 74 L C -0.066 176.869 176.870 0.109 0.000 1.056 74 L CA -0.881 54.032 54.840 0.122 0.000 0.804 74 L CB 1.324 43.484 42.059 0.169 0.000 1.203 74 L HN 0.563 nan 8.230 nan 0.000 0.440 75 Q N 1.322 121.195 119.800 0.121 0.000 2.322 75 Q HA 0.324 4.664 4.340 0.001 0.000 0.265 75 Q C -0.947 175.110 176.000 0.096 0.000 0.985 75 Q CA -0.554 55.294 55.803 0.074 0.000 0.849 75 Q CB 2.474 31.217 28.738 0.008 0.000 1.274 75 Q HN 0.452 nan 8.270 nan 0.000 0.449 76 E N 2.301 122.538 120.200 0.061 0.000 2.070 76 E HA -0.026 4.324 4.350 0.001 0.000 0.282 76 E C -0.058 176.409 176.600 -0.222 0.000 1.104 76 E CA -0.067 56.246 56.400 -0.145 0.000 0.876 76 E CB 0.589 30.256 29.700 -0.055 0.000 1.055 76 E HN 0.518 nan 8.360 nan 0.000 0.401 77 E N 2.243 122.252 120.200 -0.318 0.000 2.001 77 E HA -0.072 4.279 4.350 0.001 0.000 0.195 77 E C -0.018 176.455 176.600 -0.211 0.000 1.002 77 E CA 1.333 57.600 56.400 -0.222 0.000 0.819 77 E CB 0.205 29.775 29.700 -0.218 0.000 0.769 77 E HN 0.543 nan 8.360 nan 0.000 0.454 78 S N -1.105 114.425 115.700 -0.283 0.000 2.732 78 S HA 0.617 5.087 4.470 0.001 0.000 0.293 78 S C -2.833 171.609 174.600 -0.264 0.000 1.159 78 S CA -1.790 56.290 58.200 -0.201 0.000 0.847 78 S CB 1.363 64.476 63.200 -0.145 0.000 1.169 78 S HN -0.180 nan 8.310 nan 0.000 0.501 79 P HA 0.330 nan 4.420 nan 0.000 0.266 79 P C 0.933 178.136 177.300 -0.162 0.000 1.215 79 P CA 1.235 64.321 63.100 -0.024 0.000 0.763 79 P CB 0.013 31.789 31.700 0.127 0.000 0.806 80 G N 2.394 110.998 108.800 -0.326 0.000 2.175 80 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 80 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 80 G C 0.045 174.595 174.900 -0.584 0.000 0.982 80 G CA -0.221 44.482 45.100 -0.662 0.000 0.641 80 G HN 0.543 nan 8.290 nan 0.000 0.527 81 K N 0.154 120.063 120.400 -0.818 0.000 2.450 81 K HA 0.646 4.966 4.320 0.001 0.000 0.257 81 K C -1.155 174.850 176.600 -0.991 0.000 0.953 81 K CA -0.624 55.267 56.287 -0.660 0.000 0.844 81 K CB 1.174 33.453 32.500 -0.368 0.000 1.103 81 K HN 0.223 nan 8.250 nan 0.000 0.429 82 Y N -0.284 119.726 120.300 -0.483 0.000 2.570 82 Y HA 0.420 4.971 4.550 0.001 0.000 0.345 82 Y C 0.296 176.096 175.900 -0.166 0.000 1.014 82 Y CA -0.989 56.901 58.100 -0.351 0.000 1.063 82 Y CB 2.390 40.577 38.460 -0.456 0.000 1.272 82 Y HN 0.274 nan 8.280 nan 0.000 0.477 83 T N 1.835 116.456 114.554 0.112 0.000 2.807 83 T HA 0.789 5.140 4.350 0.001 0.000 0.279 83 T C -1.034 173.719 174.700 0.088 0.000 0.993 83 T CA -0.610 61.559 62.100 0.114 0.000 0.970 83 T CB 0.711 69.596 68.868 0.028 0.000 0.950 83 T HN 0.731 nan 8.240 nan 0.000 0.441 84 A N 3.872 126.677 122.820 -0.025 0.000 2.343 84 A HA 0.699 5.019 4.320 0.001 0.000 0.308 84 A C -0.469 177.073 177.584 -0.071 0.000 1.092 84 A CA -0.849 51.078 52.037 -0.185 0.000 0.751 84 A CB 0.657 19.237 19.000 -0.700 0.000 1.203 84 A HN 0.830 nan 8.150 nan 0.000 0.452 85 N N 1.742 120.458 118.700 0.026 0.000 2.527 85 N HA 0.540 5.281 4.740 0.001 0.000 0.236 85 N C -0.663 174.886 175.510 0.064 0.000 0.999 85 N CA -0.257 52.811 53.050 0.030 0.000 0.935 85 N CB 0.656 39.133 38.487 -0.016 0.000 1.132 85 N HN 0.607 nan 8.380 nan 0.000 0.511 86 F N 0.626 120.643 119.950 0.111 0.000 2.378 86 F HA 0.594 5.121 4.527 0.001 0.000 0.325 86 F C 0.105 175.993 175.800 0.146 0.000 1.097 86 F CA -1.155 56.946 58.000 0.168 0.000 1.079 86 F CB 0.721 39.899 39.000 0.297 0.000 1.240 86 F HN 0.141 nan 8.300 nan 0.000 0.519 87 K N 1.338 121.914 120.400 0.293 0.000 2.397 87 K HA 0.444 4.764 4.320 0.001 0.000 0.253 87 K C -1.404 175.376 176.600 0.299 0.000 0.932 87 K CA -1.094 55.312 56.287 0.199 0.000 0.795 87 K CB 2.344 34.913 32.500 0.114 0.000 1.159 87 K HN 0.713 nan 8.250 nan 0.000 0.424 88 K N 2.502 123.068 120.400 0.276 0.000 2.339 88 K HA 0.177 4.498 4.320 0.001 0.000 0.286 88 K C -0.274 176.451 176.600 0.208 0.000 1.050 88 K CA -0.546 55.903 56.287 0.271 0.000 0.956 88 K CB 0.744 33.377 32.500 0.222 0.000 0.990 88 K HN 0.613 nan 8.250 nan 0.000 0.475 89 V N 0.012 120.068 119.914 0.237 0.000 3.141 89 V HA 0.542 4.662 4.120 0.001 0.000 0.312 89 V C -0.625 175.582 176.094 0.188 0.000 1.157 89 V CA -1.061 61.344 62.300 0.175 0.000 1.041 89 V CB 1.828 33.734 31.823 0.139 0.000 1.071 89 V HN 0.639 nan 8.190 nan 0.000 0.441 90 E N 0.906 121.160 120.200 0.089 0.000 2.280 90 E HA 0.278 4.629 4.350 0.001 0.000 0.264 90 E C 0.797 177.296 176.600 -0.167 0.000 1.064 90 E CA -0.373 56.052 56.400 0.042 0.000 0.900 90 E CB 1.562 31.278 29.700 0.027 0.000 1.123 90 E HN 0.849 nan 8.360 nan 0.000 0.418 91 K N 0.562 120.750 120.400 -0.355 0.000 2.360 91 K HA -0.165 4.155 4.320 0.001 0.000 0.201 91 K C 0.741 177.148 176.600 -0.322 0.000 1.046 91 K CA 1.584 57.455 56.287 -0.693 0.000 0.940 91 K CB -0.158 31.998 32.500 -0.574 0.000 0.748 91 K HN 0.227 nan 8.250 nan 0.000 0.465 92 N N 0.220 118.822 118.700 -0.163 0.000 2.412 92 N HA 0.058 4.799 4.740 0.001 0.000 0.184 92 N C 1.099 176.574 175.510 -0.059 0.000 1.101 92 N CA 0.702 53.698 53.050 -0.090 0.000 0.881 92 N CB 0.596 39.054 38.487 -0.048 0.000 0.969 92 N HN 0.429 nan 8.380 nan 0.000 0.459 93 G N -0.656 108.109 108.800 -0.058 0.000 2.176 93 G HA2 -0.263 3.698 3.960 0.001 0.000 0.232 93 G HA3 -0.263 3.698 3.960 0.001 0.000 0.232 93 G C -0.538 174.371 174.900 0.015 0.000 0.986 93 G CA -0.309 44.785 45.100 -0.010 0.000 0.643 93 G HN 0.394 nan 8.290 nan 0.000 0.522 94 N N 0.537 119.245 118.700 0.012 0.000 2.513 94 N HA 0.370 5.110 4.740 0.001 0.000 0.268 94 N C 0.587 176.125 175.510 0.046 0.000 1.180 94 N CA 0.042 53.108 53.050 0.026 0.000 0.948 94 N CB 1.517 40.017 38.487 0.022 0.000 1.083 94 N HN 0.159 nan 8.380 nan 0.000 0.455 95 V N 3.642 123.584 119.914 0.047 0.000 2.470 95 V HA 0.041 4.162 4.120 0.001 0.000 0.276 95 V C 1.403 177.531 176.094 0.058 0.000 1.040 95 V CA 0.193 62.528 62.300 0.059 0.000 1.008 95 V CB 0.616 32.469 31.823 0.050 0.000 0.990 95 V HN 0.632 nan 8.190 nan 0.000 0.477 96 K N 3.496 123.941 120.400 0.074 0.000 2.172 96 K HA 0.252 4.573 4.320 0.001 0.000 0.203 96 K C -0.113 176.521 176.600 0.056 0.000 1.040 96 K CA 0.528 56.854 56.287 0.065 0.000 0.974 96 K CB 0.441 32.989 32.500 0.081 0.000 0.857 96 K HN 0.463 nan 8.250 nan 0.000 0.464 97 V N 2.687 122.645 119.914 0.072 0.000 2.409 97 V HA 0.146 4.267 4.120 0.001 0.000 0.290 97 V C -0.842 175.282 176.094 0.051 0.000 1.017 97 V CA -0.962 61.372 62.300 0.057 0.000 0.841 97 V CB 1.385 33.249 31.823 0.068 0.000 1.003 97 V HN 0.129 nan 8.190 nan 0.000 0.426 98 D N 2.396 122.811 120.400 0.025 0.000 2.363 98 D HA 0.241 4.882 4.640 0.001 0.000 0.240 98 D C 0.103 176.388 176.300 -0.024 0.000 1.236 98 D CA 0.080 54.087 54.000 0.012 0.000 0.927 98 D CB 1.284 42.089 40.800 0.007 0.000 1.150 98 D HN 0.295 nan 8.370 nan 0.000 0.458 99 V N 1.424 121.320 119.914 -0.030 0.000 2.599 99 V HA 0.170 4.291 4.120 0.001 0.000 0.300 99 V C 0.488 176.536 176.094 -0.077 0.000 1.034 99 V CA 0.512 62.766 62.300 -0.077 0.000 1.115 99 V CB 0.816 32.611 31.823 -0.046 0.000 0.934 99 V HN 0.527 nan 8.190 nan 0.000 0.485 100 T N 3.236 117.718 114.554 -0.119 0.000 2.908 100 T HA 0.223 4.573 4.350 0.001 0.000 0.290 100 T C 1.013 175.677 174.700 -0.060 0.000 1.034 100 T CA -0.417 61.638 62.100 -0.075 0.000 1.010 100 T CB 1.868 70.696 68.868 -0.066 0.000 1.068 100 T HN 0.564 nan 8.240 nan 0.000 0.481 101 S N 1.231 116.918 115.700 -0.022 0.000 2.423 101 S HA 0.024 4.494 4.470 0.001 0.000 0.231 101 S C 2.080 176.720 174.600 0.067 0.000 1.014 101 S CA 1.115 59.311 58.200 -0.005 0.000 0.965 101 S CB -0.303 62.889 63.200 -0.013 0.000 0.785 101 S HN 0.889 nan 8.310 nan 0.000 0.495 102 G N 0.795 109.658 108.800 0.105 0.000 3.042 102 G HA2 0.084 4.045 3.960 0.001 0.000 0.212 102 G HA3 0.084 4.045 3.960 0.001 0.000 0.212 102 G C -0.001 175.073 174.900 0.289 0.000 1.166 102 G CA -0.286 44.954 45.100 0.234 0.000 0.767 102 G HN 0.262 nan 8.290 nan 0.000 0.546 103 N N 0.605 119.392 118.700 0.146 0.000 2.546 103 N HA 0.490 5.231 4.740 0.001 0.000 0.238 103 N C -1.207 174.299 175.510 -0.006 0.000 0.984 103 N CA -0.530 52.507 53.050 -0.022 0.000 0.935 103 N CB 0.858 39.113 38.487 -0.386 0.000 1.122 103 N HN 0.475 nan 8.380 nan 0.000 0.510 104 Y N -0.015 120.456 120.300 0.284 0.000 2.656 104 Y HA 0.660 5.210 4.550 0.001 0.000 0.334 104 Y C -1.783 174.474 175.900 0.594 0.000 1.179 104 Y CA -1.640 56.679 58.100 0.366 0.000 1.050 104 Y CB 0.721 39.241 38.460 0.101 0.000 1.308 104 Y HN 0.287 nan 8.280 nan 0.000 0.456 105 Y N -0.765 119.795 120.300 0.434 0.000 2.524 105 Y HA 0.840 5.391 4.550 0.001 0.000 0.347 105 Y C -1.031 175.081 175.900 0.353 0.000 1.005 105 Y CA -1.057 57.166 58.100 0.205 0.000 1.025 105 Y CB 1.709 40.239 38.460 0.116 0.000 1.275 105 Y HN 0.876 nan 8.280 nan 0.000 0.460 106 T N 1.255 116.097 114.554 0.480 0.000 2.856 106 T HA 0.789 5.140 4.350 0.001 0.000 0.283 106 T C -1.065 173.922 174.700 0.478 0.000 1.008 106 T CA -0.575 61.770 62.100 0.410 0.000 0.997 106 T CB 1.428 70.463 68.868 0.278 0.000 0.992 106 T HN 0.950 nan 8.240 nan 0.000 0.454 107 F N -0.860 119.259 119.950 0.280 0.000 2.601 107 F HA 0.796 5.323 4.527 0.001 0.000 0.309 107 F C -1.089 174.827 175.800 0.193 0.000 1.089 107 F CA -0.977 57.148 58.000 0.207 0.000 0.940 107 F CB 1.563 40.701 39.000 0.230 0.000 1.273 107 F HN 0.570 nan 8.300 nan 0.000 0.450 108 T N 2.978 117.637 114.554 0.176 0.000 2.812 108 T HA 0.510 4.860 4.350 0.001 0.000 0.282 108 T C -0.881 173.847 174.700 0.047 0.000 0.990 108 T CA -0.628 61.478 62.100 0.011 0.000 0.960 108 T CB 1.609 70.515 68.868 0.063 0.000 0.948 108 T HN 0.585 nan 8.240 nan 0.000 0.438 109 V N 5.563 125.371 119.914 -0.177 0.000 2.372 109 V HA 0.153 4.274 4.120 0.001 0.000 0.261 109 V C 1.119 177.121 176.094 -0.153 0.000 1.055 109 V CA -0.092 62.059 62.300 -0.247 0.000 0.930 109 V CB 0.287 31.701 31.823 -0.681 0.000 1.031 109 V HN 0.962 nan 8.190 nan 0.000 0.479 110 M N 4.044 123.660 119.600 0.027 0.000 2.447 110 M HA 0.183 4.663 4.480 0.001 0.000 0.264 110 M C 0.122 176.534 176.300 0.186 0.000 1.095 110 M CA 1.222 56.582 55.300 0.100 0.000 1.125 110 M CB 0.221 32.923 32.600 0.170 0.000 1.389 110 M HN 0.639 nan 8.290 nan 0.000 0.459 111 Y N -0.381 119.941 120.300 0.036 0.000 2.521 111 Y HA 0.593 5.143 4.550 0.001 0.000 0.328 111 Y C -2.026 173.932 175.900 0.098 0.000 1.151 111 Y CA -1.349 56.796 58.100 0.074 0.000 1.054 111 Y CB 1.132 39.627 38.460 0.058 0.000 1.338 111 Y HN -0.079 nan 8.280 nan 0.000 0.453 112 A N 4.161 126.488 122.820 -0.821 0.000 2.594 112 A HA 0.712 5.032 4.320 0.001 0.000 0.296 112 A C -1.836 175.443 177.584 -0.508 0.000 1.061 112 A CA -0.100 51.707 52.037 -0.384 0.000 0.689 112 A CB 1.502 20.564 19.000 0.104 0.000 1.280 112 A HN 0.869 nan 8.150 nan 0.000 0.406 113 D N -0.741 119.597 120.400 -0.103 0.000 2.958 113 D HA 0.329 4.969 4.640 0.001 0.000 0.306 113 D C -0.085 176.318 176.300 0.172 0.000 1.226 113 D CA -0.199 53.807 54.000 0.009 0.000 1.032 113 D CB 0.004 40.842 40.800 0.063 0.000 1.400 113 D HN 0.178 nan 8.370 nan 0.000 0.587 114 D N -1.221 119.250 120.400 0.118 0.000 2.310 114 D HA -0.042 4.599 4.640 0.001 0.000 0.212 114 D C 0.604 176.942 176.300 0.064 0.000 0.965 114 D CA 1.649 55.694 54.000 0.076 0.000 0.879 114 D CB 0.217 41.036 40.800 0.033 0.000 0.921 114 D HN 0.401 nan 8.370 nan 0.000 0.510 115 S N -1.404 114.393 115.700 0.162 0.000 2.820 115 S HA 0.125 4.595 4.470 0.001 0.000 0.265 115 S C 0.295 175.124 174.600 0.380 0.000 1.043 115 S CA -0.567 57.721 58.200 0.147 0.000 1.245 115 S CB 0.658 63.902 63.200 0.073 0.000 1.187 115 S HN 0.098 nan 8.310 nan 0.000 0.673 116 S N 0.467 116.464 115.700 0.495 0.000 2.588 116 S HA 0.949 5.419 4.470 0.001 0.000 0.275 116 S C -0.861 173.942 174.600 0.338 0.000 1.130 116 S CA -0.392 58.089 58.200 0.467 0.000 0.855 116 S CB 1.718 65.105 63.200 0.311 0.000 1.116 116 S HN 1.375 nan 8.310 nan 0.000 0.472 117 A N 0.553 123.453 122.820 0.133 0.000 2.604 117 A HA 0.801 5.121 4.320 0.001 0.000 0.295 117 A C -1.992 175.639 177.584 0.078 0.000 1.067 117 A CA -0.683 51.351 52.037 -0.005 0.000 0.683 117 A CB 1.520 20.216 19.000 -0.507 0.000 1.281 117 A HN 1.559 nan 8.150 nan 0.000 0.407 118 L N 2.466 123.780 121.223 0.151 0.000 2.409 118 L HA 0.862 5.203 4.340 0.001 0.000 0.272 118 L C -0.698 176.272 176.870 0.168 0.000 0.980 118 L CA -0.366 54.584 54.840 0.184 0.000 0.826 118 L CB 1.378 43.566 42.059 0.215 0.000 1.268 118 L HN 0.846 nan 8.230 nan 0.000 0.407 119 I N 0.513 121.197 120.570 0.190 0.000 3.108 119 I HA 0.583 4.753 4.170 0.001 0.000 0.312 119 I C -1.491 174.802 176.117 0.293 0.000 1.095 119 I CA -0.714 60.706 61.300 0.199 0.000 1.000 119 I CB 2.274 40.350 38.000 0.127 0.000 1.229 119 I HN 0.744 nan 8.210 nan 0.000 0.454 120 H N 1.699 120.860 119.070 0.151 0.000 2.600 120 H HA 0.583 5.139 4.556 0.001 0.000 0.357 120 H C -1.756 173.584 175.328 0.020 0.000 1.106 120 H CA -0.267 55.767 56.048 -0.023 0.000 1.193 120 H CB 2.278 32.001 29.762 -0.066 0.000 1.594 120 H HN 0.844 nan 8.280 nan 0.000 0.526 121 T N 3.868 117.944 114.554 -0.796 0.000 2.893 121 T HA 0.279 4.630 4.350 0.001 0.000 0.293 121 T C -1.020 173.347 174.700 -0.554 0.000 1.027 121 T CA -0.545 61.286 62.100 -0.448 0.000 0.988 121 T CB 1.201 69.918 68.868 -0.251 0.000 1.043 121 T HN 0.660 nan 8.240 nan 0.000 0.461 122 c N 4.382 122.858 118.600 -0.206 0.000 2.346 122 c HA 0.760 5.331 4.570 0.001 0.000 0.326 122 c C -0.671 173.432 174.090 0.021 0.000 1.224 122 c CA -0.866 55.414 56.329 -0.082 0.000 1.408 122 c CB -0.814 41.724 42.510 0.046 0.000 2.089 122 c HN 0.907 nan 8.230 nan 0.000 0.456 123 L N 5.884 127.091 121.223 -0.026 0.000 2.276 123 L HA 0.576 4.916 4.340 0.001 0.000 0.286 123 L C -0.608 176.252 176.870 -0.017 0.000 1.061 123 L CA 0.571 55.407 54.840 -0.007 0.000 0.807 123 L CB 0.522 42.529 42.059 -0.088 0.000 1.177 123 L HN 0.819 nan 8.230 nan 0.000 0.429 124 H N 3.977 122.931 119.070 -0.193 0.000 2.708 124 H HA 0.506 5.062 4.556 0.001 0.000 0.320 124 H C -1.101 174.196 175.328 -0.052 0.000 0.991 124 H CA -0.332 55.552 56.048 -0.273 0.000 1.243 124 H CB 0.882 30.128 29.762 -0.860 0.000 1.446 124 H HN 0.576 nan 8.280 nan 0.000 0.502 125 K N 2.557 122.936 120.400 -0.035 0.000 2.502 125 K HA 0.422 4.742 4.320 0.001 0.000 0.254 125 K C 0.068 176.675 176.600 0.012 0.000 0.947 125 K CA 0.060 56.397 56.287 0.083 0.000 0.834 125 K CB 1.310 33.882 32.500 0.120 0.000 1.112 125 K HN 0.917 nan 8.250 nan 0.000 0.427 126 G N 3.501 112.333 108.800 0.054 0.000 2.149 126 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 126 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 126 G C 0.113 175.040 174.900 0.045 0.000 1.018 126 G CA 0.146 45.267 45.100 0.036 0.000 0.728 126 G HN 0.831 nan 8.290 nan 0.000 0.508 127 N N -1.933 116.837 118.700 0.117 0.000 2.901 127 N HA -0.141 4.600 4.740 0.001 0.000 0.248 127 N C 0.361 175.873 175.510 0.004 0.000 1.044 127 N CA 2.103 55.272 53.050 0.199 0.000 0.847 127 N CB -1.113 37.458 38.487 0.140 0.000 1.127 127 N HN 1.249 nan 8.380 nan 0.000 0.562 128 K N -0.707 119.486 120.400 -0.344 0.000 2.385 128 K HA 0.569 4.889 4.320 0.001 0.000 0.248 128 K C -1.083 175.003 176.600 -0.857 0.000 0.955 128 K CA -0.883 55.129 56.287 -0.458 0.000 0.816 128 K CB 1.580 33.961 32.500 -0.198 0.000 1.250 128 K HN -0.251 nan 8.250 nan 0.000 0.434 129 D N 2.489 122.579 120.400 -0.518 0.000 2.365 129 D HA 0.107 4.747 4.640 0.001 0.000 0.237 129 D C 0.191 176.397 176.300 -0.156 0.000 1.190 129 D CA -0.073 53.763 54.000 -0.273 0.000 0.867 129 D CB 1.015 41.813 40.800 -0.004 0.000 1.050 129 D HN 0.511 nan 8.370 nan 0.000 0.491 130 L N 2.084 123.220 121.223 -0.146 0.000 2.610 130 L HA 0.129 4.469 4.340 0.001 0.000 0.232 130 L C 1.139 177.963 176.870 -0.077 0.000 1.149 130 L CA 0.478 55.255 54.840 -0.105 0.000 0.872 130 L CB -0.313 41.682 42.059 -0.107 0.000 0.992 130 L HN 0.642 nan 8.230 nan 0.000 0.447 131 G N -1.109 107.660 108.800 -0.053 0.000 2.629 131 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 131 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 131 G C -1.071 173.800 174.900 -0.049 0.000 1.232 131 G CA -1.025 44.054 45.100 -0.035 0.000 0.803 131 G HN -0.077 nan 8.290 nan 0.000 0.638 132 D N -0.565 119.823 120.400 -0.021 0.000 2.424 132 D HA 0.525 5.166 4.640 0.001 0.000 0.244 132 D C 0.177 176.406 176.300 -0.119 0.000 1.134 132 D CA 0.621 54.598 54.000 -0.039 0.000 0.881 132 D CB 1.597 42.436 40.800 0.065 0.000 1.191 132 D HN 0.662 nan 8.370 nan 0.000 0.445 133 L N 3.403 124.456 121.223 -0.284 0.000 2.505 133 L HA 0.312 4.653 4.340 0.001 0.000 0.266 133 L C -1.873 174.832 176.870 -0.274 0.000 0.954 133 L CA -0.592 54.126 54.840 -0.205 0.000 0.852 133 L CB 1.329 43.283 42.059 -0.174 0.000 1.282 133 L HN 0.242 nan 8.230 nan 0.000 0.403 134 Y N 3.438 123.757 120.300 0.032 0.000 2.360 134 Y HA 0.824 5.374 4.550 0.001 0.000 0.337 134 Y C 0.276 176.284 175.900 0.181 0.000 1.039 134 Y CA -0.396 57.787 58.100 0.139 0.000 1.109 134 Y CB 2.202 40.770 38.460 0.180 0.000 1.201 134 Y HN 0.685 nan 8.280 nan 0.000 0.458 135 A N 2.470 125.520 122.820 0.383 0.000 2.393 135 A HA 0.760 5.081 4.320 0.001 0.000 0.306 135 A C -1.554 176.233 177.584 0.338 0.000 1.050 135 A CA -0.736 51.507 52.037 0.342 0.000 0.724 135 A CB 0.985 20.076 19.000 0.152 0.000 1.248 135 A HN 0.503 nan 8.150 nan 0.000 0.424 136 V N 3.627 123.757 119.914 0.361 0.000 2.383 136 V HA 0.407 4.528 4.120 0.001 0.000 0.275 136 V C -0.142 176.074 176.094 0.205 0.000 1.036 136 V CA -0.077 62.374 62.300 0.252 0.000 0.889 136 V CB 0.734 32.703 31.823 0.244 0.000 0.985 136 V HN 0.724 nan 8.190 nan 0.000 0.459 137 L N 4.774 126.082 121.223 0.140 0.000 2.330 137 L HA 0.706 5.046 4.340 0.001 0.000 0.271 137 L C -0.068 176.995 176.870 0.322 0.000 1.013 137 L CA -0.507 54.440 54.840 0.177 0.000 0.816 137 L CB 1.719 43.749 42.059 -0.049 0.000 1.287 137 L HN 0.565 nan 8.230 nan 0.000 0.435 138 N N 0.299 119.270 118.700 0.452 0.000 2.396 138 N HA 0.299 5.039 4.740 0.001 0.000 0.275 138 N C -0.034 175.724 175.510 0.414 0.000 1.218 138 N CA -0.634 52.680 53.050 0.440 0.000 0.812 138 N CB 2.608 41.236 38.487 0.235 0.000 1.592 138 N HN 0.517 nan 8.380 nan 0.000 0.480 139 R N 0.458 121.073 120.500 0.191 0.000 2.280 139 R HA 0.069 4.409 4.340 0.001 0.000 0.207 139 R C 0.092 176.460 176.300 0.112 0.000 1.043 139 R CA 0.494 56.575 56.100 -0.032 0.000 1.006 139 R CB -0.648 29.520 30.300 -0.220 0.000 0.885 139 R HN 0.490 nan 8.270 nan 0.000 0.467 140 N N 0.902 119.641 118.700 0.067 0.000 2.448 140 N HA 0.027 4.768 4.740 0.001 0.000 0.279 140 N C 0.346 175.701 175.510 -0.259 0.000 1.025 140 N CA -0.083 52.901 53.050 -0.109 0.000 0.898 140 N CB 1.548 39.993 38.487 -0.071 0.000 1.303 140 N HN -0.049 nan 8.380 nan 0.000 0.495 141 K N 1.762 121.715 120.400 -0.745 0.000 2.519 141 K HA -0.001 4.319 4.320 0.001 0.000 0.196 141 K C -0.021 176.411 176.600 -0.281 0.000 1.041 141 K CA 1.268 57.123 56.287 -0.719 0.000 0.954 141 K CB 0.330 32.109 32.500 -1.201 0.000 0.774 141 K HN 0.341 nan 8.250 nan 0.000 0.480 142 D N 0.658 120.939 120.400 -0.198 0.000 2.402 142 D HA 0.039 4.680 4.640 0.001 0.000 0.216 142 D C -0.478 175.798 176.300 -0.040 0.000 1.128 142 D CA 0.133 54.079 54.000 -0.089 0.000 0.833 142 D CB 0.752 41.504 40.800 -0.080 0.000 0.971 142 D HN 0.109 nan 8.370 nan 0.000 0.503 143 T N 1.932 116.468 114.554 -0.031 0.000 2.806 143 T HA 0.193 4.543 4.350 0.001 0.000 0.290 143 T C 0.490 175.207 174.700 0.029 0.000 0.966 143 T CA -0.666 61.435 62.100 0.001 0.000 1.060 143 T CB 1.104 69.978 68.868 0.010 0.000 0.927 143 T HN -0.047 nan 8.240 nan 0.000 0.485 144 N N 1.861 120.577 118.700 0.025 0.000 2.525 144 N HA 0.337 5.077 4.740 0.001 0.000 0.271 144 N C 0.155 175.674 175.510 0.015 0.000 1.194 144 N CA -0.391 52.681 53.050 0.037 0.000 0.964 144 N CB 0.583 39.084 38.487 0.025 0.000 1.126 144 N HN 0.762 nan 8.380 nan 0.000 0.452 145 A N 0.821 123.647 122.820 0.011 0.000 2.546 145 A HA 0.403 4.723 4.320 0.001 0.000 0.243 145 A C 1.025 178.514 177.584 -0.158 0.000 1.063 145 A CA 0.209 52.197 52.037 -0.081 0.000 0.757 145 A CB -0.404 18.468 19.000 -0.212 0.000 0.991 145 A HN 0.655 nan 8.150 nan 0.000 0.503 146 G N 0.686 109.416 108.800 -0.118 0.000 2.557 146 G HA2 0.389 4.349 3.960 0.001 0.000 0.292 146 G HA3 0.389 4.349 3.960 0.001 0.000 0.292 146 G C 0.181 174.968 174.900 -0.189 0.000 1.237 146 G CA -0.170 44.860 45.100 -0.116 0.000 0.978 146 G HN 0.623 nan 8.290 nan 0.000 0.498 147 D N -0.574 119.734 120.400 -0.153 0.000 2.178 147 D HA -0.060 4.581 4.640 0.001 0.000 0.202 147 D C 2.317 178.496 176.300 -0.202 0.000 0.974 147 D CA 0.889 54.783 54.000 -0.176 0.000 0.841 147 D CB 0.183 40.910 40.800 -0.120 0.000 0.953 147 D HN 0.412 nan 8.370 nan 0.000 0.478 148 K N 0.386 120.677 120.400 -0.181 0.000 2.057 148 K HA -0.078 4.243 4.320 0.001 0.000 0.206 148 K C 2.224 178.509 176.600 -0.526 0.000 1.050 148 K CA 1.099 57.215 56.287 -0.285 0.000 0.935 148 K CB -0.032 32.383 32.500 -0.142 0.000 0.715 148 K HN 0.149 nan 8.250 nan 0.000 0.439 149 V N -0.828 118.857 119.914 -0.382 0.000 2.548 149 V HA -0.103 4.018 4.120 0.001 0.000 0.249 149 V C 1.840 177.736 176.094 -0.331 0.000 1.055 149 V CA 1.326 63.417 62.300 -0.349 0.000 1.065 149 V CB -0.396 31.369 31.823 -0.097 0.000 0.681 149 V HN 0.070 nan 8.190 nan 0.000 0.462 150 K N 1.267 121.438 120.400 -0.381 0.000 2.148 150 K HA 0.107 4.427 4.320 0.001 0.000 0.204 150 K C 2.208 178.640 176.600 -0.280 0.000 1.050 150 K CA 1.363 57.393 56.287 -0.428 0.000 0.942 150 K CB -0.715 31.471 32.500 -0.524 0.000 0.724 150 K HN 0.613 nan 8.250 nan 0.000 0.446 151 G N 0.422 109.062 108.800 -0.267 0.000 2.402 151 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 151 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 151 G C 1.562 176.352 174.900 -0.183 0.000 1.162 151 G CA 0.806 45.785 45.100 -0.202 0.000 0.777 151 G HN 0.348 nan 8.290 nan 0.000 0.539 152 A N 0.161 122.828 122.820 -0.254 0.000 1.933 152 A HA 0.090 4.410 4.320 0.001 0.000 0.218 152 A C 2.585 180.116 177.584 -0.089 0.000 1.175 152 A CA 1.734 53.666 52.037 -0.174 0.000 0.628 152 A CB -0.561 18.291 19.000 -0.246 0.000 0.814 152 A HN 0.243 nan 8.150 nan 0.000 0.444 153 V N -0.500 119.345 119.914 -0.114 0.000 2.343 153 V HA -0.223 3.898 4.120 0.001 0.000 0.247 153 V C 2.748 178.815 176.094 -0.046 0.000 1.051 153 V CA 2.484 64.742 62.300 -0.070 0.000 1.036 153 V CB -1.160 30.591 31.823 -0.120 0.000 0.654 153 V HN 0.594 nan 8.190 nan 0.000 0.451 154 T N 0.408 114.925 114.554 -0.062 0.000 2.746 154 T HA -0.164 4.186 4.350 0.001 0.000 0.267 154 T C 1.936 176.617 174.700 -0.032 0.000 1.039 154 T CA 1.612 63.688 62.100 -0.040 0.000 1.142 154 T CB -0.409 68.427 68.868 -0.054 0.000 0.866 154 T HN 0.566 nan 8.240 nan 0.000 0.444 155 A N 0.768 123.564 122.820 -0.040 0.000 2.172 155 A HA 0.324 4.644 4.320 0.001 0.000 0.216 155 A C 2.145 179.722 177.584 -0.012 0.000 1.154 155 A CA 1.343 53.366 52.037 -0.023 0.000 0.701 155 A CB -0.481 18.506 19.000 -0.023 0.000 0.789 155 A HN 0.482 nan 8.150 nan 0.000 0.465 156 A N -1.573 121.235 122.820 -0.019 0.000 2.423 156 A HA 0.472 4.792 4.320 0.001 0.000 0.246 156 A C 1.004 178.567 177.584 -0.036 0.000 1.278 156 A CA 0.771 52.795 52.037 -0.022 0.000 0.903 156 A CB -0.442 18.533 19.000 -0.042 0.000 0.997 156 A HN 0.870 nan 8.150 nan 0.000 0.510 157 S N -1.392 114.294 115.700 -0.024 0.000 3.586 157 S HA -0.139 4.331 4.470 0.001 0.000 0.309 157 S C 0.129 174.718 174.600 -0.019 0.000 1.195 157 S CA 1.019 59.210 58.200 -0.016 0.000 0.895 157 S CB -2.279 60.916 63.200 -0.009 0.000 0.983 157 S HN 0.564 nan 8.310 nan 0.000 0.563 158 L N -0.004 121.205 121.223 -0.023 0.000 2.365 158 L HA 0.607 4.947 4.340 0.001 0.000 0.267 158 L C 0.399 177.308 176.870 0.066 0.000 1.033 158 L CA -0.835 54.008 54.840 0.004 0.000 0.802 158 L CB 0.944 42.995 42.059 -0.013 0.000 1.267 158 L HN -0.037 nan 8.230 nan 0.000 0.457 159 K N -0.141 120.331 120.400 0.119 0.000 2.307 159 K HA 0.211 4.531 4.320 0.001 0.000 0.263 159 K C 0.208 176.943 176.600 0.225 0.000 0.973 159 K CA -0.449 55.916 56.287 0.130 0.000 0.846 159 K CB 1.146 33.694 32.500 0.079 0.000 1.100 159 K HN 0.346 nan 8.250 nan 0.000 0.438 160 F N 2.494 122.450 119.950 0.010 0.000 2.269 160 F HA -0.169 4.358 4.527 0.001 0.000 0.301 160 F C 1.862 177.701 175.800 0.065 0.000 1.082 160 F CA 1.808 59.753 58.000 -0.092 0.000 1.360 160 F CB 0.150 39.020 39.000 -0.218 0.000 1.041 160 F HN 0.609 nan 8.300 nan 0.000 0.512 161 S N -1.323 114.399 115.700 0.037 0.000 2.507 161 S HA -0.131 4.340 4.470 0.001 0.000 0.235 161 S C 1.441 176.006 174.600 -0.059 0.000 0.988 161 S CA 1.080 59.263 58.200 -0.028 0.000 0.944 161 S CB -0.439 62.781 63.200 0.033 0.000 0.762 161 S HN 0.357 nan 8.310 nan 0.000 0.526 162 D N 0.470 120.872 120.400 0.003 0.000 2.323 162 D HA 0.231 4.871 4.640 0.001 0.000 0.209 162 D C -0.247 175.981 176.300 -0.121 0.000 0.973 162 D CA 0.127 54.104 54.000 -0.038 0.000 0.874 162 D CB -0.164 40.623 40.800 -0.022 0.000 0.930 162 D HN 0.353 nan 8.370 nan 0.000 0.521 163 F N 0.682 120.384 119.950 -0.413 0.000 2.429 163 F HA 0.254 4.781 4.527 0.001 0.000 0.348 163 F C 0.947 176.451 175.800 -0.493 0.000 1.109 163 F CA -0.485 57.224 58.000 -0.485 0.000 1.232 163 F CB 0.528 39.116 39.000 -0.686 0.000 1.157 163 F HN -0.303 nan 8.300 nan 0.000 0.564 164 I N 1.703 122.013 120.570 -0.433 0.000 2.392 164 I HA 0.205 4.375 4.170 0.001 0.000 0.295 164 I C 0.228 176.131 176.117 -0.357 0.000 0.985 164 I CA -0.250 60.775 61.300 -0.459 0.000 1.221 164 I CB 1.558 39.145 38.000 -0.688 0.000 1.366 164 I HN 0.440 nan 8.210 nan 0.000 0.467 165 S N 1.984 117.600 115.700 -0.140 0.000 2.586 165 S HA 0.255 4.726 4.470 0.001 0.000 0.274 165 S C 0.976 175.628 174.600 0.088 0.000 1.281 165 S CA -0.364 57.839 58.200 0.004 0.000 1.035 165 S CB 0.775 63.996 63.200 0.036 0.000 0.962 165 S HN 0.796 nan 8.310 nan 0.000 0.512 166 T N 0.945 115.604 114.554 0.176 0.000 3.069 166 T HA 0.209 4.560 4.350 0.001 0.000 0.252 166 T C 1.383 176.187 174.700 0.172 0.000 1.053 166 T CA -0.113 62.121 62.100 0.224 0.000 0.964 166 T CB -0.040 69.008 68.868 0.299 0.000 1.005 166 T HN 0.498 nan 8.240 nan 0.000 0.532 167 K N 1.894 122.374 120.400 0.133 0.000 2.152 167 K HA -0.089 4.232 4.320 0.001 0.000 0.206 167 K C 1.326 177.978 176.600 0.086 0.000 1.048 167 K CA 1.550 57.899 56.287 0.103 0.000 0.933 167 K CB -0.454 32.093 32.500 0.078 0.000 0.721 167 K HN 0.349 nan 8.250 nan 0.000 0.447 168 D N -0.716 119.732 120.400 0.080 0.000 2.342 168 D HA 0.087 4.727 4.640 0.001 0.000 0.221 168 D C 0.274 176.616 176.300 0.071 0.000 1.101 168 D CA -0.008 54.030 54.000 0.064 0.000 0.837 168 D CB 0.147 40.976 40.800 0.049 0.000 0.938 168 D HN 0.180 nan 8.370 nan 0.000 0.508 169 N N 1.053 119.808 118.700 0.092 0.000 2.398 169 N HA -0.014 4.727 4.740 0.001 0.000 0.188 169 N C -0.248 175.313 175.510 0.084 0.000 1.122 169 N CA 0.236 53.341 53.050 0.091 0.000 0.866 169 N CB 0.229 38.786 38.487 0.118 0.000 0.970 169 N HN 0.112 nan 8.380 nan 0.000 0.462 170 K N -1.106 119.344 120.400 0.084 0.000 3.125 170 K HA -0.158 4.163 4.320 0.001 0.000 0.268 170 K C -0.684 175.985 176.600 0.114 0.000 1.078 170 K CA 0.244 56.581 56.287 0.083 0.000 0.775 170 K CB -3.074 29.470 32.500 0.072 0.000 1.253 170 K HN 0.143 nan 8.250 nan 0.000 0.486 171 c N 1.548 120.199 118.600 0.086 0.000 2.644 171 c HA 0.280 4.850 4.570 0.001 0.000 0.417 171 c C 0.956 174.890 174.090 -0.259 0.000 1.304 171 c CA -0.380 55.918 56.329 -0.053 0.000 2.035 171 c CB 0.353 42.785 42.510 -0.130 0.000 2.673 171 c HN 0.284 nan 8.230 nan 0.000 0.602 172 E N 1.195 120.981 120.200 -0.691 0.000 2.210 172 E HA 0.492 4.842 4.350 0.001 0.000 0.266 172 E C -1.317 174.780 176.600 -0.837 0.000 0.883 172 E CA -0.304 55.719 56.400 -0.628 0.000 0.761 172 E CB 1.467 30.789 29.700 -0.631 0.000 1.156 172 E HN 0.612 nan 8.360 nan 0.000 0.412 173 Y N 0.424 120.574 120.300 -0.250 0.000 2.485 173 Y HA 0.318 4.868 4.550 0.001 0.000 0.345 173 Y C 0.187 175.831 175.900 -0.427 0.000 0.998 173 Y CA -1.042 56.837 58.100 -0.368 0.000 1.059 173 Y CB 1.673 40.076 38.460 -0.094 0.000 1.234 173 Y HN 0.232 nan 8.280 nan 0.000 0.461 174 D N 1.069 121.125 120.400 -0.574 0.000 2.458 174 D HA 0.254 4.895 4.640 0.001 0.000 0.258 174 D C -0.283 175.878 176.300 -0.233 0.000 1.134 174 D CA -0.183 53.630 54.000 -0.311 0.000 0.915 174 D CB 0.025 40.699 40.800 -0.209 0.000 1.028 174 D HN 0.628 nan 8.370 nan 0.000 0.508 175 N N 1.061 119.676 118.700 -0.142 0.000 2.270 175 N HA -0.088 4.652 4.740 0.001 0.000 0.181 175 N C 1.753 177.212 175.510 -0.085 0.000 1.016 175 N CA 0.716 53.691 53.050 -0.126 0.000 0.870 175 N CB 0.424 38.850 38.487 -0.101 0.000 0.979 175 N HN 0.175 nan 8.380 nan 0.000 0.431 176 V N 0.454 120.330 119.914 -0.063 0.000 2.295 176 V HA -0.212 3.908 4.120 0.001 0.000 0.246 176 V C 2.138 178.206 176.094 -0.043 0.000 1.049 176 V CA 1.656 63.927 62.300 -0.048 0.000 1.024 176 V CB -0.703 31.096 31.823 -0.039 0.000 0.648 176 V HN 0.268 nan 8.190 nan 0.000 0.447 177 S N 0.079 115.755 115.700 -0.040 0.000 2.368 177 S HA -0.136 4.335 4.470 0.001 0.000 0.225 177 S C 1.905 176.497 174.600 -0.013 0.000 1.030 177 S CA 1.312 59.479 58.200 -0.056 0.000 0.999 177 S CB -0.417 62.721 63.200 -0.104 0.000 0.844 177 S HN 0.355 nan 8.310 nan 0.000 0.459 178 L N 1.943 123.186 121.223 0.034 0.000 2.012 178 L HA -0.046 4.294 4.340 0.001 0.000 0.210 178 L C 2.105 178.986 176.870 0.018 0.000 1.073 178 L CA 1.788 56.666 54.840 0.062 0.000 0.748 178 L CB -0.619 41.439 42.059 -0.002 0.000 0.891 178 L HN 0.182 nan 8.230 nan 0.000 0.431 179 K N -1.072 119.314 120.400 -0.023 0.000 2.103 179 K HA -0.075 4.245 4.320 0.001 0.000 0.204 179 K C 2.051 178.645 176.600 -0.010 0.000 1.052 179 K CA 1.430 57.700 56.287 -0.027 0.000 0.945 179 K CB -0.107 32.363 32.500 -0.050 0.000 0.722 179 K HN 0.495 nan 8.250 nan 0.000 0.443 180 S N 1.135 116.825 115.700 -0.016 0.000 2.428 180 S HA -0.021 4.449 4.470 0.001 0.000 0.230 180 S C 1.914 176.513 174.600 -0.002 0.000 1.014 180 S CA 0.533 58.724 58.200 -0.014 0.000 0.957 180 S CB -0.364 62.820 63.200 -0.027 0.000 0.784 180 S HN 0.171 nan 8.310 nan 0.000 0.499 181 L N 0.298 121.525 121.223 0.006 0.000 2.456 181 L HA 0.095 4.436 4.340 0.001 0.000 0.224 181 L C 2.059 178.961 176.870 0.053 0.000 1.148 181 L CA 0.251 55.107 54.840 0.027 0.000 0.825 181 L CB -0.439 41.651 42.059 0.052 0.000 0.937 181 L HN 0.289 nan 8.230 nan 0.000 0.450 182 L N -0.096 121.156 121.223 0.049 0.000 2.362 182 L HA -0.125 4.216 4.340 0.001 0.000 0.219 182 L C 2.343 179.245 176.870 0.052 0.000 1.134 182 L CA 1.884 56.760 54.840 0.061 0.000 0.807 182 L CB -0.612 41.478 42.059 0.051 0.000 0.927 182 L HN 0.361 nan 8.230 nan 0.000 0.447 183 T N -4.972 109.604 114.554 0.037 0.000 3.134 183 T HA 0.217 4.568 4.350 0.001 0.000 0.260 183 T C 0.681 175.399 174.700 0.030 0.000 1.027 183 T CA -0.325 61.793 62.100 0.030 0.000 0.913 183 T CB 0.136 69.015 68.868 0.019 0.000 1.046 183 T HN 0.103 nan 8.240 nan 0.000 0.553 184 K N 0.000 120.423 120.400 0.038 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.309 56.287 0.038 0.000 0.838 184 K CB 0.000 32.518 32.500 0.031 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543