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 2gen_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKDEILQAAL ACFSEHGVDA TTIEXIRDRS GASIGSLYHH FGNKERIHGE DATA SEQUENCE LYLAGIGQYA ALLEAGFARA RSAEETVRLL VTSYIDWVVA NPDWARFILH DATA SEQUENCE SRGRVEAGEL GERLRADNQA HFARIHAALA GYRAEGLFRE XPDDCFASVV DATA SEQUENCE IGPAHDLARQ WLAGRTRVAL ADCRELLAQV AWDSVRAA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.161 176.300 -0.232 0.000 0.893 6 R CA 0.000 55.993 56.100 -0.179 0.000 0.921 6 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 7 K N 0.363 120.593 120.400 -0.283 0.000 2.103 7 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 7 K C 0.623 177.293 176.600 0.116 0.000 1.048 7 K CA 1.582 57.783 56.287 -0.143 0.000 0.930 7 K CB 0.298 32.708 32.500 -0.150 0.000 0.716 7 K HN 0.346 nan 8.250 nan 0.000 0.444 8 D N 0.924 121.359 120.400 0.057 0.000 2.117 8 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 8 D C 1.822 178.114 176.300 -0.013 0.000 0.987 8 D CA 1.067 55.102 54.000 0.057 0.000 0.829 8 D CB -0.090 40.745 40.800 0.058 0.000 0.961 8 D HN 0.297 nan 8.370 nan 0.000 0.460 9 E N -0.047 120.135 120.200 -0.029 0.000 2.077 9 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 9 E C 2.218 178.779 176.600 -0.064 0.000 0.989 9 E CA 0.594 56.962 56.400 -0.054 0.000 0.800 9 E CB -0.030 29.642 29.700 -0.048 0.000 0.746 9 E HN 0.237 nan 8.360 nan 0.000 0.452 10 I N 0.637 121.195 120.570 -0.020 0.000 2.179 10 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 10 I C 2.251 178.325 176.117 -0.072 0.000 1.088 10 I CA 0.897 62.204 61.300 0.012 0.000 1.357 10 I CB -0.181 37.912 38.000 0.155 0.000 1.051 10 I HN 0.186 nan 8.210 nan 0.000 0.409 11 L N -0.119 121.059 121.223 -0.074 0.000 2.083 11 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 11 L C 2.685 179.304 176.870 -0.418 0.000 1.083 11 L CA 1.104 55.783 54.840 -0.269 0.000 0.752 11 L CB -0.668 41.253 42.059 -0.231 0.000 0.899 11 L HN 0.327 nan 8.230 nan 0.000 0.433 12 Q N -0.199 119.392 119.800 -0.348 0.000 2.119 12 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 12 Q C 2.432 178.231 176.000 -0.335 0.000 0.972 12 Q CA 1.592 57.158 55.803 -0.394 0.000 0.847 12 Q CB -0.382 28.190 28.738 -0.277 0.000 0.903 12 Q HN 0.518 nan 8.270 nan 0.000 0.433 13 A N 1.132 123.797 122.820 -0.258 0.000 1.877 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 13 A C 2.341 179.724 177.584 -0.337 0.000 1.186 13 A CA 2.066 53.965 52.037 -0.229 0.000 0.620 13 A CB -0.800 18.109 19.000 -0.151 0.000 0.822 13 A HN 0.359 nan 8.150 nan 0.000 0.443 14 A N -0.394 122.160 122.820 -0.444 0.000 1.883 14 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 14 A C 2.166 179.154 177.584 -0.994 0.000 1.186 14 A CA 1.886 53.457 52.037 -0.776 0.000 0.624 14 A CB -0.746 17.799 19.000 -0.758 0.000 0.822 14 A HN 0.832 nan 8.150 nan 0.000 0.444 15 L N -0.155 120.631 121.223 -0.729 0.000 2.012 15 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 15 L C 2.650 179.319 176.870 -0.335 0.000 1.073 15 L CA 2.419 56.914 54.840 -0.574 0.000 0.748 15 L CB -0.858 40.804 42.059 -0.661 0.000 0.891 15 L HN 0.355 nan 8.230 nan 0.000 0.431 16 A N -1.220 121.418 122.820 -0.304 0.000 1.908 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 16 A C 2.395 179.891 177.584 -0.146 0.000 1.181 16 A CA 1.941 53.864 52.037 -0.190 0.000 0.627 16 A CB -1.522 17.378 19.000 -0.168 0.000 0.818 16 A HN 0.664 nan 8.150 nan 0.000 0.445 17 C N -1.537 117.658 119.300 -0.175 0.000 2.436 17 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 17 C C 2.426 177.488 174.990 0.119 0.000 1.241 17 C CA 0.787 59.792 59.018 -0.022 0.000 1.721 17 C CB -1.694 25.998 27.740 -0.080 0.000 2.043 17 C HN 0.620 nan 8.230 nan 0.000 0.472 18 F N 1.972 121.923 119.950 0.002 0.000 2.161 18 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 18 F C 2.662 178.495 175.800 0.056 0.000 1.089 18 F CA 1.577 59.612 58.000 0.059 0.000 1.282 18 F CB -1.520 37.507 39.000 0.045 0.000 1.010 18 F HN 0.171 nan 8.300 nan 0.000 0.485 19 S N -0.791 115.016 115.700 0.177 0.000 2.387 19 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 19 S C 1.964 176.564 174.600 -0.000 0.000 1.026 19 S CA 1.182 59.437 58.200 0.090 0.000 0.972 19 S CB -0.240 62.975 63.200 0.025 0.000 0.814 19 S HN 0.471 nan 8.310 nan 0.000 0.477 20 E N 0.227 120.361 120.200 -0.111 0.000 2.051 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 20 E C 1.424 177.822 176.600 -0.337 0.000 0.979 20 E CA 0.890 57.101 56.400 -0.315 0.000 0.803 20 E CB 0.068 29.426 29.700 -0.570 0.000 0.761 20 E HN 0.533 nan 8.360 nan 0.000 0.451 21 H N -1.054 118.065 119.070 0.082 0.000 2.740 21 H HA 0.295 4.851 4.556 -0.000 0.000 0.265 21 H C 0.755 176.140 175.328 0.095 0.000 0.978 21 H CA 0.730 56.826 56.048 0.079 0.000 1.198 21 H CB 1.196 31.006 29.762 0.079 0.000 1.467 21 H HN 0.273 nan 8.280 nan 0.000 0.511 22 G N 0.453 109.378 108.800 0.208 0.000 2.712 22 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 22 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 22 G C 0.798 175.815 174.900 0.196 0.000 1.321 22 G CA -0.160 45.040 45.100 0.168 0.000 0.813 22 G HN 0.082 nan 8.290 nan 0.000 0.599 23 V N 0.799 120.755 119.914 0.070 0.000 2.270 23 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 23 V C 2.614 178.698 176.094 -0.017 0.000 1.043 23 V CA 2.751 64.979 62.300 -0.120 0.000 1.014 23 V CB -0.569 31.089 31.823 -0.275 0.000 0.645 23 V HN 0.790 nan 8.190 nan 0.000 0.447 24 D N 0.494 120.886 120.400 -0.014 0.000 2.117 24 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 24 D C 2.085 178.410 176.300 0.042 0.000 0.987 24 D CA 1.671 55.668 54.000 -0.005 0.000 0.829 24 D CB -0.241 40.547 40.800 -0.020 0.000 0.961 24 D HN 0.454 nan 8.370 nan 0.000 0.460 25 A N 0.250 123.113 122.820 0.071 0.000 2.167 25 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 25 A C 1.159 178.800 177.584 0.094 0.000 1.151 25 A CA 0.500 52.582 52.037 0.075 0.000 0.735 25 A CB -0.242 18.808 19.000 0.083 0.000 0.802 25 A HN 0.080 nan 8.150 nan 0.000 0.467 26 T N 1.746 116.407 114.554 0.178 0.000 2.884 26 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 26 T C 0.482 175.275 174.700 0.155 0.000 0.998 26 T CA 0.526 62.753 62.100 0.211 0.000 1.124 26 T CB 0.906 70.036 68.868 0.438 0.000 0.931 26 T HN 0.524 nan 8.240 nan 0.000 0.531 27 T N 0.087 114.696 114.554 0.091 0.000 2.950 27 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 27 T C 1.341 176.089 174.700 0.079 0.000 1.035 27 T CA -0.942 61.205 62.100 0.079 0.000 1.028 27 T CB 1.029 69.922 68.868 0.041 0.000 1.109 27 T HN 0.294 nan 8.240 nan 0.000 0.514 28 I N 0.508 121.131 120.570 0.087 0.000 2.335 28 I HA -0.041 4.128 4.170 -0.000 0.000 0.251 28 I C 1.020 177.176 176.117 0.065 0.000 1.129 28 I CA 1.295 62.645 61.300 0.082 0.000 1.402 28 I CB -0.444 37.629 38.000 0.120 0.000 1.069 28 I HN 0.757 nan 8.210 nan 0.000 0.424 32 R N 1.737 122.246 120.500 0.015 0.000 2.096 32 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 32 R C 1.149 177.458 176.300 0.014 0.000 1.127 32 R CA 2.082 58.199 56.100 0.029 0.000 0.968 32 R CB -0.571 29.759 30.300 0.050 0.000 0.861 32 R HN 0.247 nan 8.270 nan 0.000 0.440 33 D N 0.495 120.899 120.400 0.007 0.000 2.149 33 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 33 D C 1.920 178.218 176.300 -0.005 0.000 0.972 33 D CA 1.049 55.051 54.000 0.003 0.000 0.835 33 D CB -0.204 40.598 40.800 0.003 0.000 0.966 33 D HN 0.302 nan 8.370 nan 0.000 0.476 34 R N 0.582 121.073 120.500 -0.015 0.000 2.115 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 34 R C 2.087 178.365 176.300 -0.036 0.000 1.100 34 R CA 1.366 57.449 56.100 -0.029 0.000 0.980 34 R CB 0.121 30.392 30.300 -0.047 0.000 0.875 34 R HN 0.171 nan 8.270 nan 0.000 0.445 35 S N -1.574 114.107 115.700 -0.032 0.000 2.501 35 S HA 0.114 4.584 4.470 -0.000 0.000 0.220 35 S C 1.420 176.016 174.600 -0.007 0.000 0.997 35 S CA 0.496 58.679 58.200 -0.027 0.000 0.919 35 S CB 0.582 63.769 63.200 -0.021 0.000 0.778 35 S HN 0.524 nan 8.310 nan 0.000 0.523 36 G N 1.035 109.836 108.800 0.002 0.000 2.168 36 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.263 36 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.263 36 G C 0.226 175.141 174.900 0.025 0.000 0.977 36 G CA 0.209 45.316 45.100 0.010 0.000 0.659 36 G HN 1.341 nan 8.290 nan 0.000 0.533 37 A N 0.164 123.008 122.820 0.039 0.000 2.310 37 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 37 A C 0.871 178.497 177.584 0.069 0.000 1.147 37 A CA 0.796 52.874 52.037 0.068 0.000 0.818 37 A CB 0.756 19.819 19.000 0.105 0.000 1.096 37 A HN 1.891 nan 8.150 nan 0.000 0.495 38 S N 1.457 117.199 115.700 0.069 0.000 2.589 38 S HA 0.276 4.745 4.470 -0.000 0.000 0.265 38 S C 1.016 175.675 174.600 0.098 0.000 1.342 38 S CA -0.149 58.089 58.200 0.064 0.000 1.005 38 S CB 0.174 63.400 63.200 0.043 0.000 0.909 38 S HN 0.500 nan 8.310 nan 0.000 0.555 39 I N 1.608 122.239 120.570 0.101 0.000 2.315 39 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 39 I C 2.694 178.940 176.117 0.215 0.000 1.117 39 I CA 1.460 62.860 61.300 0.167 0.000 1.404 39 I CB -1.018 37.068 38.000 0.145 0.000 1.071 39 I HN 0.945 nan 8.210 nan 0.000 0.419 40 G N -0.514 108.352 108.800 0.110 0.000 2.476 40 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 40 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 40 G C 1.782 176.756 174.900 0.123 0.000 1.164 40 G CA 1.170 46.322 45.100 0.086 0.000 0.768 40 G HN 0.398 nan 8.290 nan 0.000 0.560 41 S N -0.043 115.710 115.700 0.088 0.000 2.368 41 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 41 S C 2.470 177.156 174.600 0.144 0.000 1.030 41 S CA 1.087 59.323 58.200 0.059 0.000 0.999 41 S CB -0.295 62.961 63.200 0.092 0.000 0.844 41 S HN 0.339 nan 8.310 nan 0.000 0.459 42 L N -0.420 120.928 121.223 0.208 0.000 2.079 42 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 42 L C 2.285 179.257 176.870 0.170 0.000 1.081 42 L CA 1.574 56.543 54.840 0.215 0.000 0.752 42 L CB -0.617 41.545 42.059 0.172 0.000 0.896 42 L HN 0.386 nan 8.230 nan 0.000 0.433 43 Y N -1.438 118.931 120.300 0.116 0.000 2.263 43 Y HA -0.217 4.333 4.550 -0.000 0.000 0.292 43 Y C 2.799 178.739 175.900 0.066 0.000 1.130 43 Y CA 1.494 59.655 58.100 0.103 0.000 1.179 43 Y CB -0.319 38.189 38.460 0.079 0.000 0.998 43 Y HN 0.210 nan 8.280 nan 0.000 0.532 44 H N -0.816 118.283 119.070 0.049 0.000 2.326 44 H HA -0.168 4.388 4.556 -0.000 0.000 0.301 44 H C 1.845 177.062 175.328 -0.186 0.000 1.081 44 H CA 1.968 57.950 56.048 -0.109 0.000 1.334 44 H CB 0.043 29.655 29.762 -0.249 0.000 1.385 44 H HN 0.362 nan 8.280 nan 0.000 0.504 45 H N -1.015 117.962 119.070 -0.154 0.000 2.326 45 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 45 H C 1.490 176.446 175.328 -0.621 0.000 1.081 45 H CA 1.627 57.382 56.048 -0.488 0.000 1.334 45 H CB -0.104 29.298 29.762 -0.600 0.000 1.385 45 H HN 0.325 nan 8.280 nan 0.000 0.504 46 F N -1.547 118.458 119.950 0.090 0.000 2.043 46 F HA 0.471 4.997 4.527 -0.000 0.000 0.236 46 F C 1.432 177.206 175.800 -0.043 0.000 1.117 46 F CA 0.667 58.680 58.000 0.022 0.000 1.263 46 F CB 0.099 39.111 39.000 0.019 0.000 1.642 46 F HN 0.334 nan 8.300 nan 0.000 0.518 47 G N -0.135 108.692 108.800 0.044 0.000 2.398 47 G HA2 0.156 4.116 3.960 -0.000 0.000 0.251 47 G HA3 0.156 4.116 3.960 -0.000 0.000 0.251 47 G C -1.462 173.000 174.900 -0.730 0.000 1.277 47 G CA -0.426 44.497 45.100 -0.295 0.000 0.927 47 G HN 0.456 nan 8.290 nan 0.000 0.477 48 N N 0.322 118.663 118.700 -0.598 0.000 2.374 48 N HA 0.285 5.025 4.740 -0.000 0.000 0.284 48 N C 1.351 176.792 175.510 -0.115 0.000 1.280 48 N CA 0.299 53.102 53.050 -0.412 0.000 0.963 48 N CB 0.558 38.999 38.487 -0.077 0.000 1.141 48 N HN 0.779 nan 8.380 nan 0.000 0.565 49 K N -0.660 119.744 120.400 0.007 0.000 2.032 49 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 49 K C 1.506 178.201 176.600 0.159 0.000 1.048 49 K CA 1.637 57.995 56.287 0.118 0.000 0.927 49 K CB -0.181 32.412 32.500 0.155 0.000 0.712 49 K HN 0.576 nan 8.250 nan 0.000 0.441 50 E N 0.703 120.953 120.200 0.084 0.000 2.077 50 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 50 E C 2.041 178.713 176.600 0.120 0.000 0.989 50 E CA 1.224 57.666 56.400 0.069 0.000 0.800 50 E CB -0.032 29.675 29.700 0.012 0.000 0.746 50 E HN 0.173 nan 8.360 nan 0.000 0.452 51 R N 0.061 120.604 120.500 0.073 0.000 2.075 51 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 51 R C 2.403 178.723 176.300 0.034 0.000 1.126 51 R CA 1.282 57.422 56.100 0.067 0.000 0.963 51 R CB -0.400 29.930 30.300 0.050 0.000 0.858 51 R HN 0.300 nan 8.270 nan 0.000 0.435 52 I N 0.093 120.666 120.570 0.004 0.000 2.208 52 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 52 I C 2.705 178.853 176.117 0.053 0.000 1.097 52 I CA 1.419 62.649 61.300 -0.117 0.000 1.363 52 I CB -0.651 37.311 38.000 -0.063 0.000 1.051 52 I HN 0.366 nan 8.210 nan 0.000 0.413 53 H N 1.220 120.408 119.070 0.196 0.000 2.289 53 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 53 H C 2.169 177.712 175.328 0.358 0.000 1.091 53 H CA 2.195 58.466 56.048 0.371 0.000 1.274 53 H CB -0.264 29.639 29.762 0.235 0.000 1.364 53 H HN 0.351 nan 8.280 nan 0.000 0.490 54 G N 0.645 109.646 108.800 0.335 0.000 2.408 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 54 G C 1.670 176.697 174.900 0.212 0.000 1.150 54 G CA 0.445 45.700 45.100 0.258 0.000 0.776 54 G HN 0.405 nan 8.290 nan 0.000 0.542 55 E N 0.117 120.357 120.200 0.066 0.000 2.106 55 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 55 E C 2.469 179.096 176.600 0.045 0.000 0.984 55 E CA 0.524 56.905 56.400 -0.031 0.000 0.806 55 E CB -0.355 29.094 29.700 -0.418 0.000 0.750 55 E HN 0.393 nan 8.360 nan 0.000 0.458 56 L N 0.442 121.686 121.223 0.035 0.000 2.042 56 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 56 L C 2.343 179.516 176.870 0.505 0.000 1.076 56 L CA 1.642 56.552 54.840 0.117 0.000 0.749 56 L CB -0.805 41.141 42.059 -0.188 0.000 0.893 56 L HN 0.074 nan 8.230 nan 0.000 0.432 57 Y N -0.373 120.197 120.300 0.449 0.000 2.114 57 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 57 Y C 2.286 178.347 175.900 0.267 0.000 1.143 57 Y CA 2.213 60.572 58.100 0.431 0.000 1.135 57 Y CB -0.272 38.319 38.460 0.218 0.000 0.980 57 Y HN 0.170 nan 8.280 nan 0.000 0.499 58 L N -0.428 121.001 121.223 0.344 0.000 2.083 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 58 L C 2.754 179.703 176.870 0.131 0.000 1.083 58 L CA 1.096 56.066 54.840 0.217 0.000 0.752 58 L CB -1.016 41.180 42.059 0.228 0.000 0.899 58 L HN 0.343 nan 8.230 nan 0.000 0.433 59 A N 0.379 123.326 122.820 0.213 0.000 1.933 59 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 59 A C 2.403 180.025 177.584 0.064 0.000 1.175 59 A CA 1.718 53.903 52.037 0.247 0.000 0.628 59 A CB -1.132 18.130 19.000 0.437 0.000 0.814 59 A HN 0.442 nan 8.150 nan 0.000 0.444 60 G N 0.888 109.670 108.800 -0.030 0.000 2.414 60 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 60 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 60 G C 1.556 175.969 174.900 -0.812 0.000 1.188 60 G CA 1.198 45.816 45.100 -0.804 0.000 0.783 60 G HN 0.834 nan 8.290 nan 0.000 0.537 61 I N -0.819 119.420 120.570 -0.552 0.000 2.361 61 I HA 0.070 4.240 4.170 -0.000 0.000 0.251 61 I C 2.588 178.513 176.117 -0.320 0.000 1.133 61 I CA 1.434 62.478 61.300 -0.427 0.000 1.413 61 I CB -0.744 37.111 38.000 -0.243 0.000 1.073 61 I HN 0.073 nan 8.210 nan 0.000 0.424 62 G N 0.499 109.187 108.800 -0.187 0.000 2.432 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 62 G C 1.638 176.396 174.900 -0.235 0.000 1.135 62 G CA 0.605 45.632 45.100 -0.123 0.000 0.767 62 G HN 0.553 nan 8.290 nan 0.000 0.550 63 Q N -1.110 118.485 119.800 -0.341 0.000 2.083 63 Q HA -0.084 4.255 4.340 -0.000 0.000 0.198 63 Q C 2.216 177.967 176.000 -0.414 0.000 0.969 63 Q CA 1.019 56.630 55.803 -0.320 0.000 0.838 63 Q CB -0.237 28.350 28.738 -0.252 0.000 0.900 63 Q HN 0.620 nan 8.270 nan 0.000 0.436 64 Y N 1.198 121.038 120.300 -0.767 0.000 2.145 64 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 64 Y C 2.198 177.852 175.900 -0.410 0.000 1.145 64 Y CA 1.470 59.218 58.100 -0.587 0.000 1.148 64 Y CB -0.412 37.692 38.460 -0.593 0.000 0.981 64 Y HN 0.074 nan 8.280 nan 0.000 0.507 65 A N 0.361 122.856 122.820 -0.542 0.000 1.972 65 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 65 A C 2.404 179.738 177.584 -0.417 0.000 1.169 65 A CA 1.788 53.467 52.037 -0.596 0.000 0.635 65 A CB -1.420 17.053 19.000 -0.877 0.000 0.810 65 A HN 0.609 nan 8.150 nan 0.000 0.446 66 A N -0.274 122.361 122.820 -0.310 0.000 1.930 66 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 66 A C 2.131 179.578 177.584 -0.229 0.000 1.175 66 A CA 1.303 53.221 52.037 -0.197 0.000 0.627 66 A CB -0.525 18.407 19.000 -0.114 0.000 0.815 66 A HN 0.469 nan 8.150 nan 0.000 0.443 67 L N -0.539 120.511 121.223 -0.288 0.000 2.042 67 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 67 L C 2.573 179.191 176.870 -0.421 0.000 1.076 67 L CA 1.207 55.878 54.840 -0.283 0.000 0.749 67 L CB -0.577 41.335 42.059 -0.244 0.000 0.893 67 L HN 0.395 nan 8.230 nan 0.000 0.432 68 L N -0.538 120.307 121.223 -0.630 0.000 2.046 68 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 68 L C 2.615 178.973 176.870 -0.853 0.000 1.077 68 L CA 1.211 55.479 54.840 -0.953 0.000 0.747 68 L CB -0.533 40.911 42.059 -1.024 0.000 0.896 68 L HN 0.268 nan 8.230 nan 0.000 0.432 69 E N 0.840 120.799 120.200 -0.402 0.000 2.058 69 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 69 E C 2.111 178.645 176.600 -0.109 0.000 0.997 69 E CA 1.746 58.069 56.400 -0.128 0.000 0.801 69 E CB -0.136 29.531 29.700 -0.056 0.000 0.746 69 E HN 0.360 nan 8.360 nan 0.000 0.450 70 A N 0.105 122.835 122.820 -0.151 0.000 1.902 70 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 70 A C 2.487 180.012 177.584 -0.099 0.000 1.181 70 A CA 1.878 53.857 52.037 -0.097 0.000 0.623 70 A CB -1.327 17.618 19.000 -0.092 0.000 0.818 70 A HN 0.437 nan 8.150 nan 0.000 0.443 71 G N -1.539 107.143 108.800 -0.196 0.000 2.403 71 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 71 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 71 G C 1.276 176.154 174.900 -0.037 0.000 1.154 71 G CA 0.861 45.864 45.100 -0.162 0.000 0.784 71 G HN 0.358 nan 8.290 nan 0.000 0.538 72 F N 2.076 122.006 119.950 -0.034 0.000 2.161 72 F HA -0.004 4.522 4.527 -0.000 0.000 0.300 72 F C 3.006 178.803 175.800 -0.004 0.000 1.089 72 F CA 0.305 58.298 58.000 -0.010 0.000 1.282 72 F CB -0.879 38.109 39.000 -0.019 0.000 1.010 72 F HN 0.252 nan 8.300 nan 0.000 0.485 73 A N -0.079 122.843 122.820 0.170 0.000 1.986 73 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 73 A C 2.172 179.794 177.584 0.064 0.000 1.171 73 A CA 1.743 53.834 52.037 0.089 0.000 0.640 73 A CB -0.488 18.542 19.000 0.050 0.000 0.811 73 A HN 0.410 nan 8.150 nan 0.000 0.451 74 R N -1.296 119.236 120.500 0.055 0.000 2.437 74 R HA 0.366 4.706 4.340 -0.000 0.000 0.257 74 R C 0.332 176.653 176.300 0.036 0.000 0.927 74 R CA 0.338 56.458 56.100 0.033 0.000 1.078 74 R CB 0.320 30.626 30.300 0.010 0.000 1.161 74 R HN 0.378 nan 8.270 nan 0.000 0.529 75 A N 1.919 124.780 122.820 0.070 0.000 2.488 75 A HA 0.054 4.374 4.320 -0.000 0.000 0.249 75 A C 0.933 178.550 177.584 0.055 0.000 1.083 75 A CA -0.066 52.008 52.037 0.061 0.000 0.768 75 A CB 0.192 19.270 19.000 0.130 0.000 1.017 75 A HN 0.346 nan 8.150 nan 0.000 0.496 76 R N 1.421 121.924 120.500 0.004 0.000 2.317 76 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 76 R C -0.046 176.247 176.300 -0.013 0.000 0.914 76 R CA 0.942 57.044 56.100 0.003 0.000 1.060 76 R CB -0.056 30.232 30.300 -0.020 0.000 1.015 76 R HN 0.902 nan 8.270 nan 0.000 0.498 77 S N -2.920 112.740 115.700 -0.068 0.000 2.595 77 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 77 S C 0.372 174.639 174.600 -0.555 0.000 1.145 77 S CA -0.508 57.554 58.200 -0.230 0.000 0.825 77 S CB 0.981 64.020 63.200 -0.269 0.000 1.107 77 S HN -0.005 nan 8.310 nan 0.000 0.461 78 A N 0.882 123.104 122.820 -0.997 0.000 1.902 78 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 78 A C 1.952 179.111 177.584 -0.708 0.000 1.181 78 A CA 2.031 53.341 52.037 -1.211 0.000 0.623 78 A CB -1.239 17.232 19.000 -0.882 0.000 0.818 78 A HN 0.982 nan 8.150 nan 0.000 0.443 79 E N -0.078 119.460 120.200 -1.104 0.000 2.038 79 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 79 E C 1.929 178.121 176.600 -0.680 0.000 1.000 79 E CA 1.543 56.998 56.400 -1.574 0.000 0.803 79 E CB -0.212 28.468 29.700 -1.701 0.000 0.750 79 E HN 0.730 nan 8.360 nan 0.000 0.448 80 E N -0.452 119.481 120.200 -0.444 0.000 2.118 80 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 80 E C 2.135 178.682 176.600 -0.089 0.000 0.992 80 E CA 1.594 57.864 56.400 -0.216 0.000 0.804 80 E CB -0.069 29.545 29.700 -0.144 0.000 0.741 80 E HN 0.327 nan 8.360 nan 0.000 0.458 81 T N 0.805 115.322 114.554 -0.062 0.000 2.746 81 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 81 T C 2.116 176.932 174.700 0.193 0.000 1.039 81 T CA 1.002 63.192 62.100 0.151 0.000 1.142 81 T CB -0.186 68.799 68.868 0.196 0.000 0.866 81 T HN -0.017 nan 8.240 nan 0.000 0.444 82 V N 1.378 121.375 119.914 0.138 0.000 2.307 82 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 82 V C 2.629 178.789 176.094 0.110 0.000 1.045 82 V CA 1.615 64.031 62.300 0.193 0.000 1.024 82 V CB -0.536 31.475 31.823 0.313 0.000 0.651 82 V HN 0.368 nan 8.190 nan 0.000 0.449 83 R N -0.508 120.012 120.500 0.034 0.000 2.091 83 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 83 R C 2.243 178.562 176.300 0.030 0.000 1.136 83 R CA 1.660 57.771 56.100 0.018 0.000 0.959 83 R CB -0.627 29.648 30.300 -0.042 0.000 0.856 83 R HN 0.391 nan 8.270 nan 0.000 0.437 84 L N 1.194 122.432 121.223 0.025 0.000 2.042 84 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 84 L C 1.923 178.802 176.870 0.016 0.000 1.076 84 L CA 1.657 56.493 54.840 -0.007 0.000 0.749 84 L CB -0.303 41.728 42.059 -0.047 0.000 0.893 84 L HN 0.152 nan 8.230 nan 0.000 0.432 85 L N -1.863 119.410 121.223 0.085 0.000 2.079 85 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 85 L C 2.307 179.303 176.870 0.210 0.000 1.081 85 L CA 1.116 56.050 54.840 0.157 0.000 0.752 85 L CB -0.634 41.535 42.059 0.184 0.000 0.896 85 L HN 0.162 nan 8.230 nan 0.000 0.433 86 V N -0.709 119.282 119.914 0.128 0.000 2.331 86 V HA -0.200 3.920 4.120 -0.000 0.000 0.242 86 V C 2.705 178.886 176.094 0.146 0.000 1.034 86 V CA 2.038 64.411 62.300 0.120 0.000 1.027 86 V CB -0.731 31.128 31.823 0.060 0.000 0.667 86 V HN 0.632 nan 8.190 nan 0.000 0.457 87 T N -2.009 112.600 114.554 0.090 0.000 2.833 87 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 87 T C 1.948 176.710 174.700 0.102 0.000 1.054 87 T CA 1.879 64.018 62.100 0.065 0.000 1.135 87 T CB -0.522 68.359 68.868 0.022 0.000 0.869 87 T HN 0.360 nan 8.240 nan 0.000 0.466 88 S N 0.617 116.404 115.700 0.145 0.000 2.368 88 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 88 S C 1.601 176.424 174.600 0.373 0.000 1.030 88 S CA 1.195 59.512 58.200 0.196 0.000 0.999 88 S CB -0.622 62.613 63.200 0.058 0.000 0.844 88 S HN 0.677 nan 8.310 nan 0.000 0.459 89 Y N 2.017 122.499 120.300 0.304 0.000 2.184 89 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 89 Y C 1.991 177.971 175.900 0.135 0.000 1.129 89 Y CA 1.004 59.173 58.100 0.115 0.000 1.144 89 Y CB -0.355 38.038 38.460 -0.111 0.000 0.995 89 Y HN 0.102 nan 8.280 nan 0.000 0.513 90 I N 0.514 121.086 120.570 0.004 0.000 2.179 90 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 90 I C 1.861 177.898 176.117 -0.133 0.000 1.088 90 I CA 1.650 62.877 61.300 -0.122 0.000 1.357 90 I CB -1.280 36.694 38.000 -0.043 0.000 1.051 90 I HN 0.263 nan 8.210 nan 0.000 0.409 91 D N -0.484 119.896 120.400 -0.032 0.000 2.117 91 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 91 D C 1.944 178.237 176.300 -0.013 0.000 0.987 91 D CA 1.040 55.024 54.000 -0.025 0.000 0.829 91 D CB -0.444 40.365 40.800 0.016 0.000 0.961 91 D HN 0.448 nan 8.370 nan 0.000 0.460 92 W N 1.303 122.525 121.300 -0.131 0.000 2.358 92 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 92 W C 2.106 178.522 176.519 -0.173 0.000 1.208 92 W CA 1.171 58.436 57.345 -0.133 0.000 1.274 92 W CB -0.228 29.166 29.460 -0.111 0.000 1.138 92 W HN -0.235 nan 8.180 nan 0.000 0.515 93 V N -0.066 119.775 119.914 -0.122 0.000 2.307 93 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 93 V C 2.072 178.078 176.094 -0.147 0.000 1.045 93 V CA 1.833 64.013 62.300 -0.200 0.000 1.024 93 V CB -1.201 30.468 31.823 -0.256 0.000 0.651 93 V HN 0.097 nan 8.190 nan 0.000 0.449 94 V N 0.319 120.135 119.914 -0.164 0.000 2.407 94 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 94 V C 2.618 178.671 176.094 -0.068 0.000 1.055 94 V CA 2.061 64.299 62.300 -0.105 0.000 1.049 94 V CB -0.981 30.734 31.823 -0.181 0.000 0.662 94 V HN 0.570 nan 8.190 nan 0.000 0.455 95 A N -0.322 122.399 122.820 -0.165 0.000 2.016 95 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 95 A C 1.265 178.702 177.584 -0.245 0.000 1.162 95 A CA 1.103 53.031 52.037 -0.182 0.000 0.662 95 A CB -0.175 18.705 19.000 -0.200 0.000 0.812 95 A HN 0.627 nan 8.150 nan 0.000 0.450 96 N N -0.514 117.943 118.700 -0.404 0.000 2.672 96 N HA 0.136 4.876 4.740 -0.000 0.000 0.295 96 N C -2.430 172.922 175.510 -0.263 0.000 1.924 96 N CA -0.907 51.882 53.050 -0.435 0.000 0.851 96 N CB 1.175 39.096 38.487 -0.944 0.000 1.281 96 N HN 0.244 nan 8.380 nan 0.000 0.494 97 P HA -0.092 nan 4.420 nan 0.000 0.217 97 P C 0.727 178.052 177.300 0.041 0.000 1.150 97 P CA 1.200 64.313 63.100 0.021 0.000 0.832 97 P CB 0.550 32.272 31.700 0.036 0.000 0.787 98 D N -1.257 119.164 120.400 0.036 0.000 2.117 98 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 98 D C 1.802 178.244 176.300 0.236 0.000 0.982 98 D CA 0.798 54.853 54.000 0.093 0.000 0.828 98 D CB -0.809 40.007 40.800 0.027 0.000 0.967 98 D HN 0.142 nan 8.370 nan 0.000 0.464 99 W N 2.073 123.367 121.300 -0.009 0.000 2.358 99 W HA -0.060 4.600 4.660 0.000 0.000 0.303 99 W C 2.364 179.051 176.519 0.280 0.000 1.208 99 W CA 1.464 58.877 57.345 0.114 0.000 1.274 99 W CB -0.798 28.664 29.460 0.004 0.000 1.138 99 W HN -0.042 nan 8.180 nan 0.000 0.515 100 A N 0.266 123.291 122.820 0.342 0.000 1.877 100 A HA -0.224 4.095 4.320 -0.000 0.000 0.216 100 A C 2.183 179.910 177.584 0.238 0.000 1.186 100 A CA 2.024 54.274 52.037 0.354 0.000 0.620 100 A CB -0.975 18.153 19.000 0.212 0.000 0.822 100 A HN 0.302 nan 8.150 nan 0.000 0.443 101 R N -1.781 118.834 120.500 0.192 0.000 2.091 101 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 101 R C 1.993 178.381 176.300 0.147 0.000 1.136 101 R CA 1.956 58.117 56.100 0.103 0.000 0.959 101 R CB -0.462 29.936 30.300 0.163 0.000 0.856 101 R HN 0.566 nan 8.270 nan 0.000 0.437 102 F N 1.009 121.076 119.950 0.195 0.000 2.102 102 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 102 F C 1.900 177.845 175.800 0.241 0.000 1.105 102 F CA 1.562 59.709 58.000 0.245 0.000 1.239 102 F CB -0.237 38.949 39.000 0.310 0.000 0.991 102 F HN -0.030 nan 8.300 nan 0.000 0.474 103 I N 0.191 120.939 120.570 0.296 0.000 2.226 103 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 103 I C 2.291 178.442 176.117 0.056 0.000 1.100 103 I CA 1.280 62.663 61.300 0.138 0.000 1.374 103 I CB -0.531 37.482 38.000 0.022 0.000 1.057 103 I HN 0.199 nan 8.210 nan 0.000 0.413 104 L N -0.495 120.682 121.223 -0.077 0.000 2.362 104 L HA -0.193 4.147 4.340 -0.000 0.000 0.219 104 L C 1.642 178.370 176.870 -0.236 0.000 1.134 104 L CA 1.310 56.023 54.840 -0.212 0.000 0.807 104 L CB -0.605 41.249 42.059 -0.342 0.000 0.927 104 L HN 0.402 nan 8.230 nan 0.000 0.447 105 H N -2.921 116.134 119.070 -0.026 0.000 2.755 105 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 105 H C 1.543 176.785 175.328 -0.144 0.000 1.055 105 H CA -0.084 55.923 56.048 -0.068 0.000 1.191 105 H CB 0.738 30.476 29.762 -0.041 0.000 1.536 105 H HN 0.082 nan 8.280 nan 0.000 0.529 106 S N -0.406 115.215 115.700 -0.131 0.000 2.603 106 S HA 0.080 4.550 4.470 -0.000 0.000 0.232 106 S C 1.803 176.200 174.600 -0.338 0.000 1.016 106 S CA -0.327 57.710 58.200 -0.272 0.000 0.976 106 S CB 0.740 63.495 63.200 -0.742 0.000 0.921 106 S HN 0.307 nan 8.310 nan 0.000 0.516 107 R N 1.786 122.114 120.500 -0.286 0.000 2.073 107 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 107 R C 2.369 178.484 176.300 -0.309 0.000 1.134 107 R CA 1.719 57.538 56.100 -0.470 0.000 0.952 107 R CB -0.773 29.438 30.300 -0.149 0.000 0.850 107 R HN 0.441 nan 8.270 nan 0.000 0.433 108 G N 0.696 109.396 108.800 -0.165 0.000 2.476 108 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 108 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 108 G C 1.503 176.332 174.900 -0.118 0.000 1.164 108 G CA 1.009 46.041 45.100 -0.113 0.000 0.768 108 G HN 0.351 nan 8.290 nan 0.000 0.560 109 R N -0.258 120.170 120.500 -0.120 0.000 2.083 109 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 109 R C 2.652 178.899 176.300 -0.089 0.000 1.137 109 R CA 1.675 57.714 56.100 -0.100 0.000 0.951 109 R CB -0.391 29.851 30.300 -0.096 0.000 0.851 109 R HN 0.270 nan 8.270 nan 0.000 0.434 110 V N 1.951 121.781 119.914 -0.140 0.000 2.358 110 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 110 V C 2.167 178.194 176.094 -0.110 0.000 1.047 110 V CA 2.183 64.406 62.300 -0.128 0.000 1.035 110 V CB -0.564 31.055 31.823 -0.339 0.000 0.658 110 V HN 0.581 nan 8.190 nan 0.000 0.452 111 E N 1.566 121.679 120.200 -0.144 0.000 2.150 111 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 111 E C 2.104 178.671 176.600 -0.054 0.000 0.985 111 E CA 1.312 57.660 56.400 -0.086 0.000 0.814 111 E CB -0.442 29.206 29.700 -0.085 0.000 0.752 111 E HN 0.499 nan 8.360 nan 0.000 0.466 112 A N 1.828 124.612 122.820 -0.059 0.000 1.969 112 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 112 A C 1.702 179.268 177.584 -0.030 0.000 1.169 112 A CA 1.196 53.207 52.037 -0.043 0.000 0.635 112 A CB -0.734 18.236 19.000 -0.050 0.000 0.810 112 A HN 0.357 nan 8.150 nan 0.000 0.445 113 G N -1.358 107.426 108.800 -0.026 0.000 2.630 113 G HA2 0.352 4.312 3.960 -0.000 0.000 0.223 113 G HA3 0.352 4.312 3.960 -0.000 0.000 0.223 113 G C 0.427 175.330 174.900 0.006 0.000 1.434 113 G CA 0.077 45.172 45.100 -0.009 0.000 1.057 113 G HN 0.321 nan 8.290 nan 0.000 0.570 114 E N -0.938 119.275 120.200 0.021 0.000 2.435 114 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 114 E C 1.438 178.061 176.600 0.039 0.000 1.029 114 E CA -0.007 56.411 56.400 0.030 0.000 0.865 114 E CB 0.109 29.832 29.700 0.038 0.000 0.833 114 E HN 0.057 nan 8.360 nan 0.000 0.510 115 L N -0.023 121.227 121.223 0.044 0.000 2.653 115 L HA 0.174 4.514 4.340 -0.000 0.000 0.231 115 L C 1.831 178.726 176.870 0.041 0.000 1.153 115 L CA 0.366 55.240 54.840 0.057 0.000 0.933 115 L CB 0.008 42.118 42.059 0.084 0.000 1.175 115 L HN 0.031 nan 8.230 nan 0.000 0.473 116 G N -0.592 108.220 108.800 0.020 0.000 2.418 116 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 116 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 116 G C 1.499 176.406 174.900 0.012 0.000 1.158 116 G CA 0.531 45.634 45.100 0.006 0.000 0.771 116 G HN 0.337 nan 8.290 nan 0.000 0.545 117 E N 0.126 120.336 120.200 0.017 0.000 2.072 117 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 117 E C 2.674 179.287 176.600 0.021 0.000 0.985 117 E CA 0.685 57.094 56.400 0.016 0.000 0.801 117 E CB -0.144 29.566 29.700 0.018 0.000 0.750 117 E HN 0.328 nan 8.360 nan 0.000 0.452 118 R N -0.187 120.334 120.500 0.035 0.000 2.092 118 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 118 R C 2.232 178.558 176.300 0.043 0.000 1.119 118 R CA 0.794 56.920 56.100 0.043 0.000 0.970 118 R CB -0.352 29.987 30.300 0.065 0.000 0.864 118 R HN 0.136 nan 8.270 nan 0.000 0.440 119 L N 1.378 122.635 121.223 0.057 0.000 2.012 119 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 119 L C 2.019 178.909 176.870 0.032 0.000 1.073 119 L CA 1.772 56.656 54.840 0.073 0.000 0.748 119 L CB -0.369 41.735 42.059 0.075 0.000 0.891 119 L HN 0.000 nan 8.230 nan 0.000 0.431 120 R N -0.563 119.945 120.500 0.013 0.000 2.073 120 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 120 R C 2.255 178.543 176.300 -0.020 0.000 1.134 120 R CA 1.428 57.525 56.100 -0.005 0.000 0.952 120 R CB -0.735 29.560 30.300 -0.008 0.000 0.850 120 R HN 0.539 nan 8.270 nan 0.000 0.433 121 A N 1.420 124.229 122.820 -0.019 0.000 1.902 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 121 A C 1.550 179.083 177.584 -0.085 0.000 1.181 121 A CA 1.851 53.870 52.037 -0.030 0.000 0.623 121 A CB -0.413 18.581 19.000 -0.010 0.000 0.818 121 A HN 0.173 nan 8.150 nan 0.000 0.443 122 D N -0.080 120.248 120.400 -0.119 0.000 2.084 122 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 122 D C 1.797 177.750 176.300 -0.579 0.000 0.990 122 D CA 1.507 55.307 54.000 -0.333 0.000 0.826 122 D CB -0.637 40.054 40.800 -0.181 0.000 0.971 122 D HN 0.641 nan 8.370 nan 0.000 0.453 123 N N 0.191 118.758 118.700 -0.222 0.000 2.061 123 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 123 N C 1.818 177.331 175.510 0.005 0.000 1.030 123 N CA 0.962 53.979 53.050 -0.055 0.000 0.856 123 N CB -0.071 38.436 38.487 0.032 0.000 1.023 123 N HN 0.222 nan 8.380 nan 0.000 0.424 124 Q N 0.740 120.532 119.800 -0.012 0.000 2.061 124 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 124 Q C 2.067 178.143 176.000 0.126 0.000 0.984 124 Q CA 1.630 57.476 55.803 0.071 0.000 0.846 124 Q CB -0.085 28.668 28.738 0.024 0.000 0.902 124 Q HN 0.406 nan 8.270 nan 0.000 0.421 125 A N -0.023 122.799 122.820 0.003 0.000 1.902 125 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 125 A C 1.597 179.270 177.584 0.148 0.000 1.181 125 A CA 1.722 53.782 52.037 0.038 0.000 0.623 125 A CB -0.960 18.029 19.000 -0.019 0.000 0.818 125 A HN 0.633 nan 8.150 nan 0.000 0.443 126 H N -2.379 116.768 119.070 0.128 0.000 2.321 126 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 126 H C 1.963 177.386 175.328 0.159 0.000 1.087 126 H CA 1.429 57.553 56.048 0.126 0.000 1.319 126 H CB -0.253 29.584 29.762 0.125 0.000 1.379 126 H HN 0.628 nan 8.280 nan 0.000 0.501 127 F N 1.906 121.972 119.950 0.193 0.000 2.134 127 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 127 F C 2.444 178.321 175.800 0.128 0.000 1.097 127 F CA 1.097 59.184 58.000 0.145 0.000 1.264 127 F CB -0.400 38.655 39.000 0.092 0.000 1.001 127 F HN 0.077 nan 8.300 nan 0.000 0.479 128 A N 0.553 123.345 122.820 -0.047 0.000 1.933 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 128 A C 2.193 179.683 177.584 -0.156 0.000 1.175 128 A CA 1.710 53.632 52.037 -0.192 0.000 0.628 128 A CB -0.765 18.256 19.000 0.034 0.000 0.814 128 A HN 0.446 nan 8.150 nan 0.000 0.444 129 R N 0.308 120.790 120.500 -0.029 0.000 2.075 129 R HA 0.034 4.373 4.340 -0.000 0.000 0.232 129 R C 1.734 177.981 176.300 -0.089 0.000 1.126 129 R CA 1.725 57.825 56.100 0.001 0.000 0.963 129 R CB -0.741 29.638 30.300 0.131 0.000 0.858 129 R HN 0.539 nan 8.270 nan 0.000 0.435 130 I N 0.032 120.581 120.570 -0.036 0.000 2.179 130 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 130 I C 2.470 178.427 176.117 -0.267 0.000 1.088 130 I CA 1.587 62.838 61.300 -0.082 0.000 1.357 130 I CB -0.614 37.440 38.000 0.091 0.000 1.051 130 I HN 0.373 nan 8.210 nan 0.000 0.409 131 H N 1.498 120.289 119.070 -0.466 0.000 2.352 131 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 131 H C 2.203 177.330 175.328 -0.335 0.000 1.097 131 H CA 1.938 57.701 56.048 -0.476 0.000 1.311 131 H CB 0.209 29.517 29.762 -0.758 0.000 1.377 131 H HN 0.343 nan 8.280 nan 0.000 0.504 132 A N 0.884 123.594 122.820 -0.183 0.000 1.933 132 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 132 A C 2.688 180.089 177.584 -0.306 0.000 1.175 132 A CA 1.593 53.519 52.037 -0.185 0.000 0.628 132 A CB -0.891 18.030 19.000 -0.133 0.000 0.814 132 A HN 0.544 nan 8.150 nan 0.000 0.444 133 A N -0.663 121.883 122.820 -0.456 0.000 2.015 133 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 133 A C 2.014 179.390 177.584 -0.347 0.000 1.163 133 A CA 1.334 53.007 52.037 -0.607 0.000 0.646 133 A CB -0.387 17.726 19.000 -1.479 0.000 0.806 133 A HN 0.466 nan 8.150 nan 0.000 0.448 134 L N -1.517 119.531 121.223 -0.292 0.000 2.416 134 L HA 0.096 4.436 4.340 -0.000 0.000 0.216 134 L C 2.822 179.624 176.870 -0.112 0.000 1.098 134 L CA 0.553 55.345 54.840 -0.080 0.000 0.840 134 L CB -0.244 41.654 42.059 -0.268 0.000 0.981 134 L HN 0.373 nan 8.230 nan 0.000 0.462 135 A N 0.632 123.278 122.820 -0.290 0.000 1.933 135 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 135 A C 2.363 179.831 177.584 -0.193 0.000 1.175 135 A CA 1.727 53.602 52.037 -0.270 0.000 0.628 135 A CB -1.044 17.802 19.000 -0.257 0.000 0.814 135 A HN 0.398 nan 8.150 nan 0.000 0.444 136 G N -1.501 107.128 108.800 -0.285 0.000 2.402 136 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 136 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 136 G C 1.415 176.155 174.900 -0.266 0.000 1.162 136 G CA 1.133 46.048 45.100 -0.308 0.000 0.777 136 G HN 0.520 nan 8.290 nan 0.000 0.539 137 Y N 0.821 121.043 120.300 -0.130 0.000 2.224 137 Y HA -0.016 4.533 4.550 -0.001 0.000 0.289 137 Y C 3.002 178.706 175.900 -0.327 0.000 1.146 137 Y CA 1.084 59.034 58.100 -0.250 0.000 1.182 137 Y CB -0.429 37.853 38.460 -0.298 0.000 0.983 137 Y HN 0.067 nan 8.280 nan 0.000 0.524 138 R N -0.229 120.279 120.500 0.014 0.000 2.081 138 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 138 R C 2.518 178.813 176.300 -0.008 0.000 1.131 138 R CA 1.148 57.294 56.100 0.076 0.000 0.960 138 R CB -0.624 29.732 30.300 0.092 0.000 0.856 138 R HN 0.313 nan 8.270 nan 0.000 0.436 139 A N 1.183 123.977 122.820 -0.042 0.000 2.019 139 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 139 A C 1.585 179.144 177.584 -0.040 0.000 1.164 139 A CA 1.357 53.370 52.037 -0.041 0.000 0.644 139 A CB -0.235 18.730 19.000 -0.058 0.000 0.805 139 A HN 0.337 nan 8.150 nan 0.000 0.449 140 E N -1.433 118.734 120.200 -0.054 0.000 2.502 140 E HA 0.266 4.616 4.350 -0.000 0.000 0.194 140 E C 1.018 177.591 176.600 -0.045 0.000 1.062 140 E CA 0.245 56.619 56.400 -0.043 0.000 0.867 140 E CB -0.112 29.572 29.700 -0.027 0.000 0.888 140 E HN 0.718 nan 8.360 nan 0.000 0.510 141 G N 1.293 110.061 108.800 -0.052 0.000 2.160 141 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 141 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 141 G C 0.681 175.540 174.900 -0.068 0.000 1.022 141 G CA 0.160 45.241 45.100 -0.033 0.000 0.741 141 G HN 0.298 nan 8.290 nan 0.000 0.508 142 L N -1.514 119.594 121.223 -0.193 0.000 2.492 142 L HA 0.330 4.670 4.340 -0.000 0.000 0.223 142 L C 0.698 177.429 176.870 -0.232 0.000 1.132 142 L CA 0.408 55.093 54.840 -0.258 0.000 0.850 142 L CB -0.134 41.700 42.059 -0.375 0.000 0.966 142 L HN 0.209 nan 8.230 nan 0.000 0.454 143 F N -0.407 119.598 119.950 0.092 0.000 2.538 143 F HA 0.415 4.942 4.527 0.000 0.000 0.325 143 F C 0.739 176.568 175.800 0.048 0.000 1.066 143 F CA -1.706 56.351 58.000 0.095 0.000 0.946 143 F CB 0.789 39.918 39.000 0.216 0.000 1.199 143 F HN -0.103 nan 8.300 nan 0.000 0.473 144 R N 1.656 122.296 120.500 0.233 0.000 2.623 144 R HA 0.178 4.517 4.340 -0.000 0.000 0.271 144 R C -0.316 176.077 176.300 0.156 0.000 1.043 144 R CA -0.335 55.840 56.100 0.124 0.000 1.083 144 R CB 0.464 30.791 30.300 0.045 0.000 0.974 144 R HN 0.719 nan 8.270 nan 0.000 0.436 148 D N -0.178 120.292 120.400 0.117 0.000 2.133 148 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 148 D C 1.010 177.425 176.300 0.192 0.000 0.997 148 D CA 1.410 55.495 54.000 0.142 0.000 0.840 148 D CB 0.049 40.986 40.800 0.228 0.000 0.947 148 D HN 0.413 nan 8.370 nan 0.000 0.452 149 D N -0.211 120.281 120.400 0.152 0.000 2.144 149 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 149 D C 2.219 178.586 176.300 0.110 0.000 0.978 149 D CA 0.482 54.557 54.000 0.126 0.000 0.833 149 D CB -0.326 40.517 40.800 0.073 0.000 0.961 149 D HN 0.251 nan 8.370 nan 0.000 0.470 150 C N 0.593 119.954 119.300 0.103 0.000 2.436 150 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 150 C C 2.510 177.551 174.990 0.084 0.000 1.241 150 C CA -0.028 59.035 59.018 0.074 0.000 1.721 150 C CB -1.332 26.447 27.740 0.065 0.000 2.043 150 C HN 0.295 nan 8.230 nan 0.000 0.472 151 F N 2.185 122.114 119.950 -0.034 0.000 2.063 151 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 151 F C 2.403 178.162 175.800 -0.069 0.000 1.109 151 F CA 2.017 59.967 58.000 -0.083 0.000 1.212 151 F CB -0.405 38.518 39.000 -0.129 0.000 0.973 151 F HN 0.196 nan 8.300 nan 0.000 0.480 152 A N -0.664 122.326 122.820 0.283 0.000 1.883 152 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 152 A C 2.323 179.906 177.584 -0.002 0.000 1.186 152 A CA 2.304 54.446 52.037 0.174 0.000 0.624 152 A CB -1.342 17.773 19.000 0.192 0.000 0.822 152 A HN 0.459 nan 8.150 nan 0.000 0.444 153 S N -1.048 114.648 115.700 -0.007 0.000 2.406 153 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 153 S C 2.011 176.544 174.600 -0.110 0.000 1.020 153 S CA 1.207 59.373 58.200 -0.057 0.000 0.965 153 S CB -0.454 62.736 63.200 -0.016 0.000 0.798 153 S HN 0.750 nan 8.310 nan 0.000 0.488 154 V N 1.263 121.094 119.914 -0.137 0.000 2.358 154 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 154 V C 1.914 177.864 176.094 -0.240 0.000 1.047 154 V CA 1.770 63.959 62.300 -0.186 0.000 1.035 154 V CB -0.647 31.062 31.823 -0.189 0.000 0.658 154 V HN 0.342 nan 8.190 nan 0.000 0.452 155 V N -0.164 119.555 119.914 -0.325 0.000 2.307 155 V HA -0.117 4.002 4.120 -0.000 0.000 0.245 155 V C 2.413 178.383 176.094 -0.207 0.000 1.045 155 V CA 2.594 64.718 62.300 -0.294 0.000 1.024 155 V CB -0.399 31.221 31.823 -0.337 0.000 0.651 155 V HN 0.583 nan 8.190 nan 0.000 0.449 156 I N 0.157 120.574 120.570 -0.255 0.000 3.854 156 I HA 0.241 4.411 4.170 -0.000 0.000 0.312 156 I C 2.119 177.942 176.117 -0.491 0.000 1.273 156 I CA 0.920 61.962 61.300 -0.429 0.000 1.298 156 I CB -0.132 37.479 38.000 -0.649 0.000 1.071 156 I HN 0.161 nan 8.210 nan 0.000 0.428 157 G N 1.635 110.266 108.800 -0.280 0.000 2.459 157 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 157 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 157 G C -0.442 174.413 174.900 -0.075 0.000 1.183 157 G CA 0.891 45.902 45.100 -0.148 0.000 0.776 157 G HN 0.282 nan 8.290 nan 0.000 0.552 158 P HA -0.062 nan 4.420 nan 0.000 0.215 158 P C 2.284 179.594 177.300 0.018 0.000 1.157 158 P CA 2.095 65.183 63.100 -0.020 0.000 0.868 158 P CB -0.177 31.505 31.700 -0.031 0.000 0.788 159 A N -0.886 121.933 122.820 -0.001 0.000 1.883 159 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 159 A C 2.081 179.805 177.584 0.233 0.000 1.186 159 A CA 1.771 53.871 52.037 0.105 0.000 0.624 159 A CB -1.950 17.126 19.000 0.127 0.000 0.822 159 A HN 0.278 nan 8.150 nan 0.000 0.444 160 H N -1.534 117.512 119.070 -0.041 0.000 2.319 160 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 160 H C 2.093 177.459 175.328 0.063 0.000 1.092 160 H CA 1.353 57.372 56.048 -0.050 0.000 1.302 160 H CB 0.015 29.665 29.762 -0.187 0.000 1.373 160 H HN 0.652 nan 8.280 nan 0.000 0.497 161 D N 0.182 120.686 120.400 0.172 0.000 2.097 161 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 161 D C 2.121 178.501 176.300 0.135 0.000 0.984 161 D CA 0.433 54.507 54.000 0.122 0.000 0.826 161 D CB -0.018 40.828 40.800 0.077 0.000 0.973 161 D HN 0.086 nan 8.370 nan 0.000 0.460 162 L N 0.485 121.786 121.223 0.131 0.000 2.046 162 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 162 L C 2.150 179.142 176.870 0.204 0.000 1.077 162 L CA 2.003 56.923 54.840 0.134 0.000 0.747 162 L CB -1.041 41.067 42.059 0.081 0.000 0.896 162 L HN 0.113 nan 8.230 nan 0.000 0.432 163 A N -0.588 122.374 122.820 0.238 0.000 1.883 163 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 163 A C 2.528 180.298 177.584 0.310 0.000 1.186 163 A CA 1.938 54.160 52.037 0.309 0.000 0.624 163 A CB -0.674 18.542 19.000 0.360 0.000 0.822 163 A HN 0.477 nan 8.150 nan 0.000 0.444 164 R N -0.940 119.693 120.500 0.222 0.000 2.094 164 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 164 R C 2.416 178.810 176.300 0.158 0.000 1.137 164 R CA 1.904 58.096 56.100 0.153 0.000 0.943 164 R CB -0.240 30.126 30.300 0.110 0.000 0.850 164 R HN 0.546 nan 8.270 nan 0.000 0.433 165 Q N -0.747 119.154 119.800 0.169 0.000 2.079 165 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 165 Q C 1.716 177.825 176.000 0.181 0.000 0.974 165 Q CA 1.510 57.402 55.803 0.149 0.000 0.840 165 Q CB -0.545 28.276 28.738 0.138 0.000 0.898 165 Q HN 0.501 nan 8.270 nan 0.000 0.430 166 W N 1.495 122.821 121.300 0.044 0.000 2.355 166 W HA -0.143 4.518 4.660 0.000 0.000 0.309 166 W C 1.821 178.360 176.519 0.033 0.000 1.206 166 W CA 1.237 58.602 57.345 0.033 0.000 1.284 166 W CB -0.446 29.031 29.460 0.028 0.000 1.145 166 W HN 0.064 nan 8.180 nan 0.000 0.502 167 L N 0.692 121.917 121.223 0.004 0.000 2.131 167 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 167 L C 2.490 179.265 176.870 -0.158 0.000 1.092 167 L CA 1.353 56.066 54.840 -0.212 0.000 0.759 167 L CB -1.109 40.960 42.059 0.016 0.000 0.903 167 L HN 0.119 nan 8.230 nan 0.000 0.435 168 A N -0.368 122.429 122.820 -0.038 0.000 2.238 168 A HA 0.289 4.609 4.320 -0.000 0.000 0.208 168 A C 1.611 179.164 177.584 -0.052 0.000 1.177 168 A CA 0.593 52.624 52.037 -0.010 0.000 0.804 168 A CB -0.606 18.425 19.000 0.052 0.000 0.823 168 A HN 0.491 nan 8.150 nan 0.000 0.482 169 G N -0.166 108.562 108.800 -0.119 0.000 2.246 169 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 169 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 169 G C 0.538 175.421 174.900 -0.029 0.000 1.055 169 G CA 0.482 45.516 45.100 -0.109 0.000 0.851 169 G HN 0.598 nan 8.290 nan 0.000 0.500 170 R N -0.254 120.254 120.500 0.012 0.000 2.509 170 R HA 0.207 4.547 4.340 -0.000 0.000 0.300 170 R C 0.977 177.317 176.300 0.068 0.000 0.985 170 R CA 0.628 56.752 56.100 0.039 0.000 1.092 170 R CB 0.603 30.929 30.300 0.044 0.000 1.237 170 R HN 0.557 nan 8.270 nan 0.000 0.546 171 T N -1.918 112.695 114.554 0.098 0.000 2.940 171 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 171 T C 0.435 175.202 174.700 0.112 0.000 1.033 171 T CA -1.029 61.148 62.100 0.127 0.000 1.033 171 T CB 2.040 71.036 68.868 0.214 0.000 1.079 171 T HN 0.090 nan 8.240 nan 0.000 0.496 172 R N 0.834 121.390 120.500 0.092 0.000 2.586 172 R HA 0.498 4.838 4.340 -0.000 0.000 0.306 172 R C -0.137 176.213 176.300 0.084 0.000 1.079 172 R CA -0.480 55.666 56.100 0.078 0.000 1.083 172 R CB -0.110 30.221 30.300 0.052 0.000 1.306 172 R HN 0.563 nan 8.270 nan 0.000 0.567 173 V N -3.128 116.856 119.914 0.116 0.000 3.007 173 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 173 V C -0.185 175.982 176.094 0.121 0.000 1.120 173 V CA -1.845 60.507 62.300 0.086 0.000 0.980 173 V CB 1.847 33.692 31.823 0.036 0.000 1.033 173 V HN 0.077 nan 8.190 nan 0.000 0.429 174 A N 1.965 124.813 122.820 0.048 0.000 2.362 174 A HA 0.578 4.898 4.320 -0.000 0.000 0.276 174 A C 0.868 178.274 177.584 -0.296 0.000 1.153 174 A CA -0.307 51.725 52.037 -0.010 0.000 0.813 174 A CB 0.506 19.512 19.000 0.009 0.000 1.081 174 A HN 1.241 nan 8.150 nan 0.000 0.507 175 L N 3.795 124.505 121.223 -0.855 0.000 2.021 175 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 175 L C 2.572 179.145 176.870 -0.495 0.000 1.074 175 L CA 3.003 57.308 54.840 -0.891 0.000 0.760 175 L CB -0.691 40.401 42.059 -1.612 0.000 0.889 175 L HN 0.778 nan 8.230 nan 0.000 0.433 176 A N -1.300 121.264 122.820 -0.426 0.000 1.978 176 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 176 A C 1.900 179.393 177.584 -0.151 0.000 1.170 176 A CA 1.859 53.755 52.037 -0.235 0.000 0.636 176 A CB -0.756 18.144 19.000 -0.167 0.000 0.810 176 A HN 0.552 nan 8.150 nan 0.000 0.448 177 D N -1.325 118.993 120.400 -0.137 0.000 2.371 177 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 177 D C 1.051 177.307 176.300 -0.073 0.000 0.986 177 D CA 0.601 54.553 54.000 -0.080 0.000 0.899 177 D CB -0.180 40.589 40.800 -0.052 0.000 0.902 177 D HN 0.458 nan 8.370 nan 0.000 0.530 178 C N -0.126 119.114 119.300 -0.100 0.000 2.974 178 C HA 0.239 4.699 4.460 -0.000 0.000 0.282 178 C C 2.303 177.257 174.990 -0.060 0.000 1.292 178 C CA -0.922 58.055 59.018 -0.069 0.000 1.710 178 C CB -0.402 27.295 27.740 -0.072 0.000 2.036 178 C HN 0.304 nan 8.230 nan 0.000 0.629 179 R N 2.184 122.641 120.500 -0.072 0.000 2.080 179 R HA -0.204 4.135 4.340 -0.000 0.000 0.236 179 R C 2.057 178.342 176.300 -0.024 0.000 1.137 179 R CA 2.294 58.363 56.100 -0.051 0.000 0.943 179 R CB -0.213 30.051 30.300 -0.060 0.000 0.846 179 R HN 0.454 nan 8.270 nan 0.000 0.431 180 E N 0.609 120.796 120.200 -0.022 0.000 2.077 180 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 180 E C 1.939 178.540 176.600 0.003 0.000 0.989 180 E CA 1.183 57.579 56.400 -0.007 0.000 0.800 180 E CB -0.396 29.299 29.700 -0.008 0.000 0.746 180 E HN 0.321 nan 8.360 nan 0.000 0.452 181 L N 0.229 121.449 121.223 -0.004 0.000 2.012 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 181 L C 2.215 179.089 176.870 0.007 0.000 1.073 181 L CA 1.778 56.619 54.840 0.002 0.000 0.748 181 L CB -0.537 41.519 42.059 -0.005 0.000 0.891 181 L HN 0.284 nan 8.230 nan 0.000 0.431 182 L N -1.029 120.195 121.223 0.001 0.000 2.093 182 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 182 L C 2.643 179.523 176.870 0.016 0.000 1.085 182 L CA 1.038 55.880 54.840 0.003 0.000 0.755 182 L CB -0.918 41.142 42.059 0.002 0.000 0.904 182 L HN 0.403 nan 8.230 nan 0.000 0.435 183 A N -0.242 122.592 122.820 0.024 0.000 1.877 183 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 183 A C 2.199 179.830 177.584 0.079 0.000 1.186 183 A CA 1.889 53.951 52.037 0.042 0.000 0.620 183 A CB -0.521 18.495 19.000 0.027 0.000 0.822 183 A HN 0.376 nan 8.150 nan 0.000 0.443 184 Q N -0.127 119.716 119.800 0.072 0.000 2.050 184 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 184 Q C 1.872 177.937 176.000 0.108 0.000 0.980 184 Q CA 2.201 58.072 55.803 0.114 0.000 0.840 184 Q CB -0.597 28.185 28.738 0.074 0.000 0.898 184 Q HN 0.328 nan 8.270 nan 0.000 0.424 185 V N 0.716 120.658 119.914 0.047 0.000 2.407 185 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 185 V C 2.264 178.355 176.094 -0.005 0.000 1.055 185 V CA 1.656 63.961 62.300 0.009 0.000 1.049 185 V CB -1.271 30.546 31.823 -0.010 0.000 0.662 185 V HN 0.520 nan 8.190 nan 0.000 0.455 186 A N -0.232 122.596 122.820 0.013 0.000 1.865 186 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 186 A C 2.183 179.786 177.584 0.032 0.000 1.191 186 A CA 2.052 54.074 52.037 -0.025 0.000 0.623 186 A CB -0.930 18.062 19.000 -0.013 0.000 0.826 186 A HN 0.779 nan 8.150 nan 0.000 0.444 187 W N 0.924 122.185 121.300 -0.066 0.000 2.354 187 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 187 W C 1.113 177.623 176.519 -0.014 0.000 1.206 187 W CA 1.726 59.057 57.345 -0.023 0.000 1.290 187 W CB -0.224 29.236 29.460 -0.001 0.000 1.152 187 W HN 0.385 nan 8.180 nan 0.000 0.489 188 D N 0.182 120.482 120.400 -0.167 0.000 2.218 188 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 188 D C 2.287 178.429 176.300 -0.263 0.000 0.976 188 D CA 1.547 55.364 54.000 -0.304 0.000 0.853 188 D CB -0.358 40.366 40.800 -0.125 0.000 0.939 188 D HN 0.090 nan 8.370 nan 0.000 0.481 189 S N -0.290 115.295 115.700 -0.191 0.000 2.414 189 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 189 S C 2.126 176.604 174.600 -0.204 0.000 1.022 189 S CA 0.878 58.974 58.200 -0.173 0.000 0.958 189 S CB 0.300 63.408 63.200 -0.154 0.000 0.797 189 S HN 0.327 nan 8.310 nan 0.000 0.493 190 V N 0.464 120.227 119.914 -0.253 0.000 3.661 190 V HA 0.289 4.409 4.120 -0.000 0.000 0.271 190 V C 0.698 176.754 176.094 -0.064 0.000 1.315 190 V CA -0.505 61.672 62.300 -0.205 0.000 1.072 190 V CB -0.698 30.840 31.823 -0.476 0.000 0.830 190 V HN 0.373 nan 8.190 nan 0.000 0.443 191 R N 1.689 121.969 120.500 -0.367 0.000 2.694 191 R HA 0.625 4.965 4.340 -0.000 0.000 0.268 191 R C 0.353 176.523 176.300 -0.216 0.000 1.061 191 R CA 0.247 56.046 56.100 -0.501 0.000 1.133 191 R CB 0.550 29.994 30.300 -1.426 0.000 1.020 191 R HN 0.348 nan 8.270 nan 0.000 0.475 192 A N 2.244 124.998 122.820 -0.109 0.000 2.520 192 A HA 0.357 4.677 4.320 -0.000 0.000 0.235 192 A C 0.623 178.154 177.584 -0.088 0.000 1.065 192 A CA 0.249 52.253 52.037 -0.054 0.000 0.764 192 A CB -0.064 18.919 19.000 -0.028 0.000 1.002 192 A HN 0.999 nan 8.150 nan 0.000 0.502 193 A N 0.000 122.786 122.820 -0.056 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 193 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 193 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486