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 3o8x_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGGKVTL ScNQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDEGYTQY DATA SEQUENCE FGPGTRLLVL EDLRNVTPPK VSLFEPSKAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.417 177.584 -0.279 0.000 1.274 2 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 2 A CB 0.000 18.573 19.000 -0.712 0.000 0.831 3 A N 0.201 122.908 122.820 -0.187 0.000 2.337 3 A HA 0.862 5.182 4.320 0.000 0.000 0.329 3 A C -0.563 176.995 177.584 -0.044 0.000 1.146 3 A CA -0.540 51.455 52.037 -0.070 0.000 0.800 3 A CB 1.452 20.422 19.000 -0.050 0.000 1.220 3 A HN 1.183 nan 8.150 nan 0.000 0.472 4 V N 1.733 121.660 119.914 0.022 0.000 2.686 4 V HA 0.661 4.781 4.120 0.000 0.000 0.306 4 V C -0.008 176.121 176.094 0.057 0.000 1.065 4 V CA -0.366 61.956 62.300 0.038 0.000 0.894 4 V CB 2.042 33.906 31.823 0.069 0.000 1.004 4 V HN 1.118 nan 8.190 nan 0.000 0.424 5 T N 1.805 116.387 114.554 0.046 0.000 2.885 5 T HA 0.793 5.144 4.350 0.000 0.000 0.285 5 T C -0.813 173.929 174.700 0.070 0.000 1.019 5 T CA -0.847 61.290 62.100 0.060 0.000 1.010 5 T CB 2.099 70.997 68.868 0.051 0.000 1.022 5 T HN 0.609 nan 8.240 nan 0.000 0.466 6 Q N 0.975 120.829 119.800 0.090 0.000 2.356 6 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 6 Q C -0.940 175.127 176.000 0.111 0.000 1.058 6 Q CA -0.988 54.890 55.803 0.125 0.000 0.802 6 Q CB 2.378 31.209 28.738 0.155 0.000 1.303 6 Q HN 0.909 nan 8.270 nan 0.000 0.444 7 S N 1.585 117.358 115.700 0.121 0.000 2.541 7 S HA 0.723 5.193 4.470 0.000 0.000 0.280 7 S C -2.717 171.919 174.600 0.060 0.000 1.112 7 S CA -1.334 56.915 58.200 0.081 0.000 0.925 7 S CB 1.984 65.225 63.200 0.068 0.000 1.067 7 S HN 0.342 nan 8.310 nan 0.000 0.479 8 P HA 0.412 nan 4.420 nan 0.000 0.297 8 P C 0.070 177.375 177.300 0.009 0.000 1.303 8 P CA -0.503 62.613 63.100 0.027 0.000 0.753 8 P CB 0.662 32.370 31.700 0.012 0.000 1.281 9 R N -1.169 119.324 120.500 -0.012 0.000 2.290 9 R HA 0.232 4.572 4.340 0.000 0.000 0.197 9 R C 0.479 176.672 176.300 -0.178 0.000 0.913 9 R CA 0.351 56.420 56.100 -0.051 0.000 1.040 9 R CB -0.310 29.989 30.300 -0.001 0.000 0.992 9 R HN 0.527 nan 8.270 nan 0.000 0.500 10 N N 0.732 119.249 118.700 -0.306 0.000 2.554 10 N HA 0.089 4.830 4.740 0.000 0.000 0.271 10 N C -1.949 173.298 175.510 -0.438 0.000 1.081 10 N CA -0.276 52.465 53.050 -0.514 0.000 0.994 10 N CB 2.065 39.878 38.487 -1.123 0.000 1.641 10 N HN -0.205 nan 8.380 nan 0.000 0.511 11 K N 2.061 122.324 120.400 -0.229 0.000 2.482 11 K HA 0.550 4.871 4.320 0.000 0.000 0.251 11 K C -1.702 174.798 176.600 -0.168 0.000 0.936 11 K CA -0.500 55.700 56.287 -0.145 0.000 0.791 11 K CB 1.650 34.087 32.500 -0.106 0.000 1.213 11 K HN 0.166 nan 8.250 nan 0.000 0.428 12 V N 2.797 122.618 119.914 -0.155 0.000 2.435 12 V HA 0.919 5.039 4.120 0.000 0.000 0.290 12 V C -0.502 175.532 176.094 -0.100 0.000 1.030 12 V CA -0.534 61.654 62.300 -0.187 0.000 0.881 12 V CB 1.203 32.899 31.823 -0.211 0.000 0.983 12 V HN 0.911 nan 8.190 nan 0.000 0.445 13 A N 3.818 126.589 122.820 -0.082 0.000 2.549 13 A HA 0.799 5.120 4.320 0.000 0.000 0.297 13 A C -0.978 176.594 177.584 -0.020 0.000 1.061 13 A CA -0.521 51.490 52.037 -0.044 0.000 0.690 13 A CB 1.938 20.905 19.000 -0.055 0.000 1.287 13 A HN 0.729 nan 8.150 nan 0.000 0.402 14 V N 0.984 120.899 119.914 0.002 0.000 2.904 14 V HA 0.472 4.592 4.120 0.000 0.000 0.305 14 V C 0.725 176.819 176.094 0.001 0.000 1.067 14 V CA 0.012 62.322 62.300 0.017 0.000 1.044 14 V CB 1.592 33.438 31.823 0.037 0.000 1.050 14 V HN 1.017 nan 8.190 nan 0.000 0.475 15 T N 4.341 118.898 114.554 0.006 0.000 2.908 15 T HA 0.382 4.732 4.350 0.000 0.000 0.301 15 T C 1.049 175.744 174.700 -0.010 0.000 1.019 15 T CA 1.063 63.160 62.100 -0.005 0.000 1.152 15 T CB 0.358 69.226 68.868 0.001 0.000 0.966 15 T HN 1.633 nan 8.240 nan 0.000 0.540 16 G N 2.442 111.229 108.800 -0.023 0.000 2.199 16 G HA2 -0.170 3.790 3.960 0.000 0.000 0.254 16 G HA3 -0.170 3.790 3.960 0.000 0.000 0.254 16 G C 0.486 175.370 174.900 -0.027 0.000 0.982 16 G CA -0.126 44.959 45.100 -0.025 0.000 0.632 16 G HN 1.138 nan 8.290 nan 0.000 0.529 17 G N -0.045 108.738 108.800 -0.027 0.000 2.527 17 G HA2 0.462 4.422 3.960 0.000 0.000 0.248 17 G HA3 0.462 4.422 3.960 0.000 0.000 0.248 17 G C 0.038 174.910 174.900 -0.048 0.000 1.231 17 G CA 0.211 45.293 45.100 -0.030 0.000 0.838 17 G HN 0.465 nan 8.290 nan 0.000 0.570 18 K N 0.999 121.371 120.400 -0.046 0.000 2.312 18 K HA 0.400 4.721 4.320 0.000 0.000 0.287 18 K C -0.844 175.714 176.600 -0.070 0.000 1.062 18 K CA -0.359 55.892 56.287 -0.060 0.000 0.934 18 K CB 0.824 33.294 32.500 -0.050 0.000 1.027 18 K HN 0.163 nan 8.250 nan 0.000 0.478 19 V N 3.644 123.500 119.914 -0.096 0.000 2.540 19 V HA 0.294 4.414 4.120 0.000 0.000 0.302 19 V C -0.577 175.428 176.094 -0.148 0.000 1.035 19 V CA -0.753 61.478 62.300 -0.116 0.000 0.873 19 V CB 2.133 33.875 31.823 -0.134 0.000 0.992 19 V HN 0.829 nan 8.190 nan 0.000 0.428 20 T N 6.282 120.753 114.554 -0.139 0.000 2.786 20 T HA 0.620 4.970 4.350 0.000 0.000 0.283 20 T C -0.492 174.100 174.700 -0.179 0.000 0.992 20 T CA -0.362 61.643 62.100 -0.159 0.000 0.954 20 T CB 0.904 69.712 68.868 -0.100 0.000 0.934 20 T HN 0.338 nan 8.240 nan 0.000 0.440 21 L N 2.761 123.811 121.223 -0.287 0.000 2.296 21 L HA 0.554 4.894 4.340 0.000 0.000 0.286 21 L C 0.221 177.044 176.870 -0.078 0.000 1.023 21 L CA -0.679 53.996 54.840 -0.276 0.000 0.812 21 L CB 1.530 43.209 42.059 -0.633 0.000 1.223 21 L HN 0.584 nan 8.230 nan 0.000 0.421 22 S N 1.596 117.373 115.700 0.130 0.000 2.549 22 S HA 0.509 4.979 4.470 0.000 0.000 0.297 22 S C -0.819 174.000 174.600 0.364 0.000 1.115 22 S CA -0.536 57.810 58.200 0.243 0.000 1.059 22 S CB 2.028 65.303 63.200 0.126 0.000 1.046 22 S HN 0.706 nan 8.310 nan 0.000 0.506 23 c N 4.063 122.859 118.600 0.326 0.000 2.482 23 c HA 0.670 5.240 4.570 0.000 0.000 0.317 23 c C -0.858 173.298 174.090 0.110 0.000 1.197 23 c CA -0.738 55.674 56.329 0.139 0.000 1.432 23 c CB 0.398 42.834 42.510 -0.123 0.000 2.062 23 c HN 0.942 nan 8.230 nan 0.000 0.471 24 N N 3.702 122.441 118.700 0.066 0.000 2.284 24 N HA 0.635 5.375 4.740 0.000 0.000 0.300 24 N C -1.467 174.051 175.510 0.014 0.000 1.047 24 N CA -0.098 52.979 53.050 0.046 0.000 0.821 24 N CB 2.172 40.685 38.487 0.043 0.000 1.337 24 N HN 0.876 nan 8.380 nan 0.000 0.482 25 Q N 0.403 120.199 119.800 -0.007 0.000 2.315 25 Q HA 0.356 4.696 4.340 0.000 0.000 0.273 25 Q C -0.187 175.763 176.000 -0.083 0.000 1.053 25 Q CA -0.796 54.976 55.803 -0.051 0.000 0.817 25 Q CB 1.101 29.804 28.738 -0.057 0.000 1.326 25 Q HN 0.529 nan 8.270 nan 0.000 0.423 26 T N -1.961 112.523 114.554 -0.116 0.000 3.060 26 T HA 0.126 4.477 4.350 0.000 0.000 0.249 26 T C 0.390 174.989 174.700 -0.169 0.000 1.079 26 T CA 0.117 62.150 62.100 -0.111 0.000 1.013 26 T CB -0.201 68.616 68.868 -0.085 0.000 0.975 26 T HN 0.566 nan 8.240 nan 0.000 0.518 27 N N 2.461 120.983 118.700 -0.297 0.000 2.571 27 N HA -0.020 4.720 4.740 0.000 0.000 0.189 27 N C 0.703 176.032 175.510 -0.302 0.000 1.154 27 N CA 0.362 53.147 53.050 -0.442 0.000 0.907 27 N CB -0.351 37.519 38.487 -1.029 0.000 0.977 27 N HN 0.403 nan 8.380 nan 0.000 0.449 28 N N 0.757 119.354 118.700 -0.172 0.000 2.800 28 N HA -0.213 4.527 4.740 0.000 0.000 0.250 28 N C -0.946 174.589 175.510 0.042 0.000 1.078 28 N CA 0.504 53.521 53.050 -0.055 0.000 0.804 28 N CB -2.241 36.226 38.487 -0.034 0.000 1.135 28 N HN 0.560 nan 8.380 nan 0.000 0.565 29 H N 0.326 119.373 119.070 -0.039 0.000 3.107 29 H HA 0.005 4.561 4.556 0.000 0.000 0.301 29 H C 1.262 176.568 175.328 -0.038 0.000 0.981 29 H CA -0.168 55.866 56.048 -0.024 0.000 1.443 29 H CB 0.543 30.300 29.762 -0.008 0.000 1.479 29 H HN 0.212 nan 8.280 nan 0.000 0.564 30 N N 2.083 120.839 118.700 0.093 0.000 2.223 30 N HA -0.119 4.621 4.740 0.000 0.000 0.185 30 N C -0.297 175.194 175.510 -0.032 0.000 1.016 30 N CA 1.007 54.073 53.050 0.027 0.000 0.863 30 N CB 0.166 38.675 38.487 0.037 0.000 0.983 30 N HN 0.551 nan 8.380 nan 0.000 0.429 31 N N 0.446 119.120 118.700 -0.044 0.000 2.392 31 N HA 0.305 5.045 4.740 0.000 0.000 0.283 31 N C -0.671 174.583 175.510 -0.427 0.000 1.003 31 N CA -0.053 52.871 53.050 -0.210 0.000 0.892 31 N CB 1.763 40.227 38.487 -0.040 0.000 1.193 31 N HN 0.042 nan 8.380 nan 0.000 0.487 32 M N 1.726 120.860 119.600 -0.776 0.000 2.644 32 M HA 0.511 4.992 4.480 0.000 0.000 0.304 32 M C -1.391 174.359 176.300 -0.918 0.000 1.215 32 M CA -0.732 54.124 55.300 -0.740 0.000 0.871 32 M CB 2.069 34.327 32.600 -0.570 0.000 1.740 32 M HN 0.374 nan 8.290 nan 0.000 0.464 33 Y N -0.910 119.431 120.300 0.069 0.000 2.504 33 Y HA 0.483 5.033 4.550 0.000 0.000 0.344 33 Y C -1.550 174.407 175.900 0.095 0.000 1.023 33 Y CA -0.766 57.432 58.100 0.163 0.000 1.020 33 Y CB 1.541 39.965 38.460 -0.060 0.000 1.282 33 Y HN 0.647 nan 8.280 nan 0.000 0.454 34 W N 2.286 123.730 121.300 0.240 0.000 2.702 34 W HA 0.678 5.338 4.660 0.000 0.000 0.331 34 W C -1.476 174.993 176.519 -0.083 0.000 1.049 34 W CA -0.651 56.746 57.345 0.088 0.000 1.230 34 W CB 1.502 30.916 29.460 -0.077 0.000 1.408 34 W HN 0.390 nan 8.180 nan 0.000 0.492 35 Y N 1.700 122.343 120.300 0.572 0.000 2.545 35 Y HA 0.543 5.093 4.550 0.000 0.000 0.348 35 Y C 0.080 176.160 175.900 0.301 0.000 1.002 35 Y CA -1.621 56.702 58.100 0.371 0.000 1.039 35 Y CB 1.952 40.626 38.460 0.358 0.000 1.271 35 Y HN 0.341 nan 8.280 nan 0.000 0.467 36 R N 1.273 121.915 120.500 0.236 0.000 2.664 36 R HA 0.614 4.954 4.340 0.000 0.000 0.286 36 R C -1.358 174.963 176.300 0.034 0.000 0.967 36 R CA -1.060 54.991 56.100 -0.082 0.000 0.933 36 R CB 2.117 32.145 30.300 -0.455 0.000 1.146 36 R HN 0.737 nan 8.270 nan 0.000 0.468 37 Q N 2.192 121.992 119.800 -0.001 0.000 2.339 37 Q HA 0.232 4.572 4.340 0.000 0.000 0.268 37 Q C -1.516 174.482 176.000 -0.003 0.000 1.027 37 Q CA -0.633 55.207 55.803 0.063 0.000 0.759 37 Q CB 1.671 30.532 28.738 0.205 0.000 1.244 37 Q HN 0.680 nan 8.270 nan 0.000 0.464 38 D N 3.909 124.314 120.400 0.007 0.000 2.492 38 D HA 0.150 4.790 4.640 0.000 0.000 0.248 38 D C -0.214 176.134 176.300 0.080 0.000 1.101 38 D CA -0.283 53.722 54.000 0.009 0.000 0.840 38 D CB 1.840 42.609 40.800 -0.051 0.000 1.209 38 D HN 0.722 nan 8.370 nan 0.000 0.524 39 T N -1.230 113.362 114.554 0.063 0.000 2.897 39 T HA 0.150 4.500 4.350 0.000 0.000 0.304 39 T C 1.403 176.168 174.700 0.108 0.000 1.051 39 T CA 0.472 62.611 62.100 0.064 0.000 1.132 39 T CB 0.605 69.499 68.868 0.044 0.000 1.066 39 T HN 0.778 nan 8.240 nan 0.000 0.518 40 G N 1.696 110.526 108.800 0.050 0.000 2.184 40 G HA2 -0.239 3.722 3.960 0.000 0.000 0.264 40 G HA3 -0.239 3.722 3.960 0.000 0.000 0.264 40 G C -0.053 174.773 174.900 -0.124 0.000 0.975 40 G CA 0.651 45.745 45.100 -0.009 0.000 0.642 40 G HN 1.177 nan 8.290 nan 0.000 0.536 41 H N -0.300 118.763 119.070 -0.012 0.000 2.679 41 H HA 0.607 5.164 4.556 0.000 0.000 0.367 41 H C 0.901 176.213 175.328 -0.027 0.000 1.162 41 H CA 0.336 56.376 56.048 -0.013 0.000 1.181 41 H CB 1.533 31.294 29.762 -0.001 0.000 1.693 41 H HN 0.425 nan 8.280 nan 0.000 0.538 42 G N 0.879 109.717 108.800 0.063 0.000 2.580 42 G HA2 0.324 4.284 3.960 0.000 0.000 0.278 42 G HA3 0.324 4.284 3.960 0.000 0.000 0.278 42 G C -0.491 174.423 174.900 0.022 0.000 1.212 42 G CA -0.639 44.460 45.100 -0.002 0.000 0.939 42 G HN 0.436 nan 8.290 nan 0.000 0.513 43 L N -0.149 121.038 121.223 -0.060 0.000 2.543 43 L HA 0.164 4.504 4.340 0.000 0.000 0.285 43 L C 1.068 178.006 176.870 0.113 0.000 1.236 43 L CA 1.082 55.904 54.840 -0.030 0.000 0.871 43 L CB 0.357 42.247 42.059 -0.282 0.000 1.121 43 L HN 0.449 nan 8.230 nan 0.000 0.501 44 R N 2.627 123.273 120.500 0.243 0.000 2.513 44 R HA 0.458 4.798 4.340 0.000 0.000 0.301 44 R C -1.257 175.250 176.300 0.345 0.000 0.968 44 R CA -1.148 55.108 56.100 0.261 0.000 0.872 44 R CB 1.633 32.012 30.300 0.132 0.000 1.177 44 R HN 0.359 nan 8.270 nan 0.000 0.444 45 L N 4.555 125.929 121.223 0.252 0.000 2.360 45 L HA 0.214 4.555 4.340 0.000 0.000 0.276 45 L C 0.317 177.175 176.870 -0.020 0.000 1.121 45 L CA 0.675 55.500 54.840 -0.024 0.000 0.845 45 L CB 0.529 42.548 42.059 -0.066 0.000 1.143 45 L HN 0.738 nan 8.230 nan 0.000 0.452 46 I N 3.440 123.975 120.570 -0.059 0.000 2.726 46 I HA 0.142 4.312 4.170 0.000 0.000 0.243 46 I C 0.315 176.257 176.117 -0.292 0.000 1.082 46 I CA -0.066 61.133 61.300 -0.169 0.000 1.447 46 I CB -0.003 37.848 38.000 -0.248 0.000 1.250 46 I HN 0.521 nan 8.210 nan 0.000 0.453 47 H N -0.984 118.179 119.070 0.155 0.000 2.980 47 H HA 0.474 5.030 4.556 0.000 0.000 0.367 47 H C -1.583 174.029 175.328 0.474 0.000 1.206 47 H CA -0.530 55.662 56.048 0.240 0.000 1.126 47 H CB 2.359 32.216 29.762 0.158 0.000 1.838 47 H HN 0.029 nan 8.280 nan 0.000 0.552 48 Y N -1.480 119.035 120.300 0.359 0.000 2.728 48 Y HA 0.660 5.210 4.550 0.000 0.000 0.330 48 Y C -0.934 174.825 175.900 -0.236 0.000 1.234 48 Y CA -1.127 57.021 58.100 0.079 0.000 1.070 48 Y CB 1.449 39.822 38.460 -0.145 0.000 1.300 48 Y HN 0.482 nan 8.280 nan 0.000 0.467 49 S N -0.476 114.818 115.700 -0.677 0.000 2.536 49 S HA 0.478 4.948 4.470 0.000 0.000 0.271 49 S C -1.523 172.734 174.600 -0.571 0.000 1.134 49 S CA -0.486 57.296 58.200 -0.697 0.000 0.897 49 S CB 0.659 63.318 63.200 -0.901 0.000 1.094 49 S HN 0.643 nan 8.310 nan 0.000 0.473 50 Y N 2.475 122.643 120.300 -0.220 0.000 2.449 50 Y HA 0.515 5.065 4.550 0.000 0.000 0.254 50 Y C 1.359 177.182 175.900 -0.130 0.000 1.140 50 Y CA 0.417 58.439 58.100 -0.129 0.000 1.272 50 Y CB 0.862 39.297 38.460 -0.041 0.000 1.114 50 Y HN 0.904 nan 8.280 nan 0.000 0.525 51 G N -1.112 107.669 108.800 -0.031 0.000 2.316 51 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 51 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 51 G C -1.362 173.499 174.900 -0.064 0.000 1.399 51 G CA -0.606 44.469 45.100 -0.042 0.000 0.833 51 G HN 0.159 nan 8.290 nan 0.000 0.565 52 A N -0.753 122.041 122.820 -0.043 0.000 2.584 52 A HA 0.536 4.857 4.320 0.000 0.000 0.239 52 A C 1.804 179.376 177.584 -0.019 0.000 1.043 52 A CA 2.062 54.082 52.037 -0.028 0.000 0.756 52 A CB -0.365 18.627 19.000 -0.014 0.000 0.963 52 A HN 2.896 nan 8.150 nan 0.000 0.511 53 G N 0.754 109.548 108.800 -0.011 0.000 2.179 53 G HA2 -0.089 3.872 3.960 0.000 0.000 0.260 53 G HA3 -0.089 3.872 3.960 0.000 0.000 0.260 53 G C 0.433 175.328 174.900 -0.009 0.000 0.977 53 G CA 1.035 46.133 45.100 -0.004 0.000 0.641 53 G HN 2.318 nan 8.290 nan 0.000 0.533 54 S N -0.607 115.079 115.700 -0.024 0.000 2.536 54 S HA 0.893 5.364 4.470 0.000 0.000 0.298 54 S C -0.318 174.241 174.600 -0.069 0.000 1.083 54 S CA 1.009 59.189 58.200 -0.034 0.000 0.995 54 S CB 2.799 65.988 63.200 -0.019 0.000 1.058 54 S HN 1.845 nan 8.310 nan 0.000 0.488 55 T N 0.554 115.062 114.554 -0.076 0.000 2.843 55 T HA 0.724 5.075 4.350 0.000 0.000 0.302 55 T C -2.004 172.586 174.700 -0.183 0.000 1.232 55 T CA -0.683 61.350 62.100 -0.111 0.000 1.009 55 T CB 2.024 70.893 68.868 0.002 0.000 1.254 55 T HN 0.586 nan 8.240 nan 0.000 0.504 56 E N 1.155 121.153 120.200 -0.336 0.000 2.314 56 E HA 0.389 4.739 4.350 0.000 0.000 0.272 56 E C -0.887 175.615 176.600 -0.162 0.000 0.884 56 E CA -0.872 55.282 56.400 -0.411 0.000 0.753 56 E CB 2.357 31.429 29.700 -1.046 0.000 1.213 56 E HN 0.664 nan 8.360 nan 0.000 0.432 57 K N 0.753 121.183 120.400 0.050 0.000 2.436 57 K HA 0.308 4.628 4.320 0.000 0.000 0.275 57 K C 0.713 177.396 176.600 0.139 0.000 0.999 57 K CA 0.179 56.539 56.287 0.123 0.000 0.980 57 K CB 0.630 33.191 32.500 0.101 0.000 0.919 57 K HN 0.588 nan 8.250 nan 0.000 0.484 58 G N 1.216 110.052 108.800 0.060 0.000 2.695 58 G HA2 -0.008 3.952 3.960 0.000 0.000 0.213 58 G HA3 -0.008 3.952 3.960 0.000 0.000 0.213 58 G C 0.094 175.035 174.900 0.068 0.000 1.406 58 G CA -0.308 44.888 45.100 0.160 0.000 1.049 58 G HN 0.560 nan 8.290 nan 0.000 0.573 59 D N -0.260 120.172 120.400 0.053 0.000 2.194 59 D HA -0.044 4.597 4.640 0.000 0.000 0.204 59 D C 1.446 177.765 176.300 0.033 0.000 0.964 59 D CA 0.933 54.963 54.000 0.050 0.000 0.846 59 D CB 0.103 40.940 40.800 0.061 0.000 0.962 59 D HN 0.385 nan 8.370 nan 0.000 0.490 60 I N -2.141 118.436 120.570 0.012 0.000 2.934 60 I HA 0.311 4.481 4.170 0.000 0.000 0.312 60 I C -2.182 173.949 176.117 0.023 0.000 1.342 60 I CA -1.628 59.691 61.300 0.032 0.000 0.946 60 I CB 1.673 39.709 38.000 0.060 0.000 2.034 60 I HN -0.316 nan 8.210 nan 0.000 0.604 61 P HA -0.001 nan 4.420 nan 0.000 0.224 61 P C -0.073 177.339 177.300 0.186 0.000 1.157 61 P CA 0.596 63.632 63.100 -0.106 0.000 0.799 61 P CB 0.018 31.636 31.700 -0.137 0.000 0.809 62 D N 0.849 121.326 120.400 0.129 0.000 2.502 62 D HA 0.244 4.884 4.640 0.000 0.000 0.249 62 D C 1.692 177.988 176.300 -0.007 0.000 1.188 62 D CA 1.855 55.901 54.000 0.077 0.000 0.890 62 D CB -0.406 40.418 40.800 0.039 0.000 1.140 62 D HN 0.281 nan 8.370 nan 0.000 0.505 63 G N 1.797 110.546 108.800 -0.086 0.000 2.179 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 63 G C -0.344 174.267 174.900 -0.482 0.000 0.990 63 G CA -0.379 44.531 45.100 -0.317 0.000 0.646 63 G HN 0.436 nan 8.290 nan 0.000 0.517 64 Y N -0.001 120.338 120.300 0.065 0.000 2.425 64 Y HA 0.723 5.273 4.550 0.000 0.000 0.344 64 Y C 0.306 176.249 175.900 0.072 0.000 0.969 64 Y CA -1.030 57.104 58.100 0.058 0.000 1.052 64 Y CB 1.897 40.431 38.460 0.123 0.000 1.215 64 Y HN 0.126 nan 8.280 nan 0.000 0.451 65 K N 1.513 121.930 120.400 0.028 0.000 2.156 65 K HA 0.917 5.237 4.320 0.000 0.000 0.250 65 K C -1.111 175.293 176.600 -0.326 0.000 0.955 65 K CA -0.695 55.493 56.287 -0.165 0.000 0.855 65 K CB 1.332 33.769 32.500 -0.105 0.000 1.101 65 K HN 0.813 nan 8.250 nan 0.000 0.434 66 A N 1.080 123.642 122.820 -0.429 0.000 2.356 66 A HA 0.617 4.937 4.320 0.000 0.000 0.323 66 A C -1.238 176.287 177.584 -0.099 0.000 1.119 66 A CA -0.607 51.242 52.037 -0.313 0.000 0.790 66 A CB 1.799 20.624 19.000 -0.293 0.000 1.273 66 A HN 0.501 nan 8.150 nan 0.000 0.452 67 S N -0.137 115.569 115.700 0.010 0.000 2.672 67 S HA 0.603 5.073 4.470 0.000 0.000 0.291 67 S C -0.891 173.856 174.600 0.245 0.000 1.145 67 S CA -0.546 57.704 58.200 0.083 0.000 1.013 67 S CB 0.905 64.119 63.200 0.022 0.000 1.017 67 S HN 0.734 nan 8.310 nan 0.000 0.487 68 R N 5.571 126.187 120.500 0.194 0.000 2.402 68 R HA 0.462 4.802 4.340 0.000 0.000 0.290 68 R C -1.906 174.439 176.300 0.075 0.000 1.321 68 R CA -1.943 54.257 56.100 0.167 0.000 1.283 68 R CB 0.854 31.179 30.300 0.041 0.000 1.111 68 R HN 0.410 nan 8.270 nan 0.000 0.578 69 P HA -0.031 nan 4.420 nan 0.000 0.225 69 P C -0.552 176.766 177.300 0.029 0.000 1.156 69 P CA 0.696 63.822 63.100 0.043 0.000 0.787 69 P CB 0.458 32.185 31.700 0.045 0.000 0.802 70 S N -2.856 112.862 115.700 0.030 0.000 2.611 70 S HA 0.252 4.722 4.470 0.000 0.000 0.268 70 S C 0.745 175.347 174.600 0.003 0.000 1.156 70 S CA -0.600 57.609 58.200 0.015 0.000 0.817 70 S CB 1.448 64.659 63.200 0.019 0.000 1.122 70 S HN -0.186 nan 8.310 nan 0.000 0.466 71 Q N 0.749 120.546 119.800 -0.006 0.000 2.096 71 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 71 Q C 1.614 177.605 176.000 -0.015 0.000 0.982 71 Q CA 2.492 58.284 55.803 -0.018 0.000 0.850 71 Q CB -0.348 28.382 28.738 -0.014 0.000 0.901 71 Q HN 0.807 nan 8.270 nan 0.000 0.422 72 E N -0.460 119.739 120.200 -0.001 0.000 2.208 72 E HA -0.025 4.325 4.350 0.000 0.000 0.193 72 E C -0.183 176.438 176.600 0.035 0.000 0.988 72 E CA 0.264 56.666 56.400 0.004 0.000 0.828 72 E CB 0.223 29.926 29.700 0.005 0.000 0.763 72 E HN 0.289 nan 8.360 nan 0.000 0.478 73 N N 0.014 118.751 118.700 0.062 0.000 2.342 73 N HA 0.228 4.968 4.740 0.000 0.000 0.293 73 N C -1.548 174.104 175.510 0.237 0.000 1.026 73 N CA -0.343 52.782 53.050 0.125 0.000 0.857 73 N CB 1.565 40.113 38.487 0.101 0.000 1.256 73 N HN -0.091 nan 8.380 nan 0.000 0.484 74 F N 0.967 120.962 119.950 0.076 0.000 2.562 74 F HA 0.436 4.963 4.527 0.000 0.000 0.319 74 F C -0.699 175.327 175.800 0.376 0.000 1.154 74 F CA -0.916 57.173 58.000 0.148 0.000 0.931 74 F CB 1.346 40.367 39.000 0.034 0.000 1.198 74 F HN 0.163 nan 8.300 nan 0.000 0.444 75 S N 5.678 121.507 115.700 0.215 0.000 2.502 75 S HA 0.651 5.121 4.470 0.000 0.000 0.304 75 S C -1.417 172.995 174.600 -0.312 0.000 1.097 75 S CA -0.519 57.707 58.200 0.043 0.000 1.045 75 S CB 1.747 64.957 63.200 0.017 0.000 1.019 75 S HN 0.572 nan 8.310 nan 0.000 0.481 76 L N 4.662 125.491 121.223 -0.658 0.000 2.272 76 L HA 0.621 4.962 4.340 0.000 0.000 0.289 76 L C -1.267 175.307 176.870 -0.492 0.000 1.032 76 L CA -0.088 54.228 54.840 -0.873 0.000 0.810 76 L CB 0.497 41.577 42.059 -1.633 0.000 1.205 76 L HN 0.590 nan 8.230 nan 0.000 0.422 77 I N 5.914 126.310 120.570 -0.291 0.000 2.406 77 I HA 0.296 4.467 4.170 0.000 0.000 0.290 77 I C -1.065 174.984 176.117 -0.114 0.000 0.999 77 I CA -0.648 60.541 61.300 -0.184 0.000 1.124 77 I CB 1.572 39.490 38.000 -0.137 0.000 1.289 77 I HN 0.334 nan 8.210 nan 0.000 0.441 78 L N 7.141 128.284 121.223 -0.132 0.000 2.283 78 L HA 0.317 4.658 4.340 0.000 0.000 0.281 78 L C 1.346 178.138 176.870 -0.130 0.000 1.033 78 L CA -0.019 54.730 54.840 -0.152 0.000 0.848 78 L CB 0.431 42.385 42.059 -0.177 0.000 1.226 78 L HN 0.501 nan 8.230 nan 0.000 0.429 79 E N 2.926 123.057 120.200 -0.114 0.000 2.051 79 E HA -0.061 4.289 4.350 0.000 0.000 0.192 79 E C 0.230 176.781 176.600 -0.082 0.000 0.991 79 E CA 1.363 57.712 56.400 -0.086 0.000 0.799 79 E CB 0.093 29.750 29.700 -0.071 0.000 0.748 79 E HN 0.431 nan 8.360 nan 0.000 0.449 80 L N 1.219 122.385 121.223 -0.095 0.000 2.408 80 L HA 0.390 4.730 4.340 0.000 0.000 0.257 80 L C -0.272 176.537 176.870 -0.100 0.000 1.053 80 L CA -0.780 54.011 54.840 -0.082 0.000 0.922 80 L CB 1.444 43.463 42.059 -0.068 0.000 1.261 80 L HN -0.134 nan 8.230 nan 0.000 0.458 81 A N 1.754 124.519 122.820 -0.093 0.000 2.540 81 A HA 0.456 4.776 4.320 0.000 0.000 0.239 81 A C 0.616 178.160 177.584 -0.067 0.000 1.061 81 A CA 0.324 52.306 52.037 -0.092 0.000 0.758 81 A CB 0.080 19.036 19.000 -0.073 0.000 0.991 81 A HN 0.631 nan 8.150 nan 0.000 0.502 82 T N 0.069 114.583 114.554 -0.066 0.000 2.907 82 T HA 0.622 4.973 4.350 0.000 0.000 0.292 82 T C -2.270 172.422 174.700 -0.014 0.000 1.043 82 T CA -1.861 60.216 62.100 -0.039 0.000 1.003 82 T CB 1.819 70.659 68.868 -0.046 0.000 1.084 82 T HN 0.211 nan 8.240 nan 0.000 0.483 83 P HA -0.173 nan 4.420 nan 0.000 0.218 83 P C 1.652 178.965 177.300 0.021 0.000 1.146 83 P CA 1.558 64.666 63.100 0.013 0.000 0.820 83 P CB -0.050 31.661 31.700 0.018 0.000 0.778 84 S N -1.518 114.191 115.700 0.013 0.000 2.555 84 S HA -0.114 4.356 4.470 0.000 0.000 0.230 84 S C 1.576 176.205 174.600 0.049 0.000 0.978 84 S CA 0.652 58.864 58.200 0.020 0.000 0.934 84 S CB -0.837 62.366 63.200 0.005 0.000 0.766 84 S HN 0.257 nan 8.310 nan 0.000 0.533 85 Q N 0.896 120.737 119.800 0.069 0.000 2.319 85 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 85 Q C -0.333 175.799 176.000 0.221 0.000 0.896 85 Q CA -0.086 55.827 55.803 0.183 0.000 0.942 85 Q CB 0.388 29.214 28.738 0.147 0.000 1.083 85 Q HN 0.391 nan 8.270 nan 0.000 0.510 86 T N 0.999 115.621 114.554 0.114 0.000 2.831 86 T HA 0.168 4.518 4.350 0.000 0.000 0.291 86 T C -0.088 174.649 174.700 0.061 0.000 0.981 86 T CA 0.450 62.607 62.100 0.096 0.000 1.174 86 T CB 0.427 69.328 68.868 0.054 0.000 0.929 86 T HN 0.086 nan 8.240 nan 0.000 0.532 87 S N 1.987 117.721 115.700 0.057 0.000 2.660 87 S HA 0.473 4.943 4.470 0.000 0.000 0.264 87 S C -1.697 172.828 174.600 -0.125 0.000 1.131 87 S CA -0.754 57.374 58.200 -0.121 0.000 0.846 87 S CB 0.759 63.705 63.200 -0.423 0.000 1.151 87 S HN 0.410 nan 8.310 nan 0.000 0.486 88 V N 2.459 122.229 119.914 -0.241 0.000 2.448 88 V HA 0.553 4.673 4.120 0.000 0.000 0.295 88 V C -1.580 174.310 176.094 -0.340 0.000 1.025 88 V CA -0.375 61.799 62.300 -0.210 0.000 0.859 88 V CB 1.087 32.815 31.823 -0.158 0.000 0.988 88 V HN 0.763 nan 8.190 nan 0.000 0.431 89 Y N 4.331 124.512 120.300 -0.198 0.000 2.328 89 Y HA 0.643 5.194 4.550 0.000 0.000 0.337 89 Y C -0.303 175.577 175.900 -0.034 0.000 0.966 89 Y CA -0.609 57.493 58.100 0.004 0.000 1.136 89 Y CB 1.452 39.931 38.460 0.030 0.000 1.170 89 Y HN 0.506 nan 8.280 nan 0.000 0.470 90 F N 2.296 122.565 119.950 0.532 0.000 2.443 90 F HA 0.516 5.043 4.527 0.000 0.000 0.335 90 F C 0.215 176.266 175.800 0.419 0.000 1.104 90 F CA -0.864 57.408 58.000 0.454 0.000 1.013 90 F CB 1.092 40.316 39.000 0.372 0.000 1.136 90 F HN 0.456 nan 8.300 nan 0.000 0.470 91 c N 2.973 121.665 118.600 0.152 0.000 2.365 91 c HA 0.968 5.539 4.570 0.000 0.000 0.349 91 c C -0.264 173.837 174.090 0.019 0.000 1.191 91 c CA -0.131 55.936 56.329 -0.437 0.000 2.114 91 c CB 0.031 41.971 42.510 -0.950 0.000 2.367 91 c HN 1.008 nan 8.230 nan 0.000 0.530 92 A N 2.955 125.769 122.820 -0.009 0.000 2.587 92 A HA 0.904 5.224 4.320 0.000 0.000 0.293 92 A C -0.611 177.040 177.584 0.112 0.000 1.087 92 A CA 0.071 52.086 52.037 -0.037 0.000 0.692 92 A CB 1.495 20.268 19.000 -0.379 0.000 1.291 92 A HN 1.946 nan 8.150 nan 0.000 0.407 93 S N -0.436 115.350 115.700 0.144 0.000 2.595 93 S HA 0.947 5.417 4.470 0.000 0.000 0.281 93 S C -0.311 174.475 174.600 0.310 0.000 1.117 93 S CA -0.066 58.280 58.200 0.243 0.000 0.873 93 S CB 1.723 65.084 63.200 0.268 0.000 1.108 93 S HN 2.450 nan 8.310 nan 0.000 0.477 94 G N 0.959 109.827 108.800 0.114 0.000 2.673 94 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 94 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 94 G C -1.364 173.304 174.900 -0.388 0.000 1.450 94 G CA -0.516 44.447 45.100 -0.228 0.000 0.837 94 G HN 0.830 nan 8.290 nan 0.000 0.505 95 D N -0.871 119.239 120.400 -0.482 0.000 2.399 95 D HA 0.172 4.813 4.640 0.000 0.000 0.288 95 D C 1.626 177.892 176.300 -0.057 0.000 1.197 95 D CA 0.089 53.981 54.000 -0.179 0.000 1.081 95 D CB 0.180 40.919 40.800 -0.102 0.000 1.139 95 D HN 0.453 nan 8.370 nan 0.000 0.554 96 E N -0.022 120.164 120.200 -0.024 0.000 2.204 96 E HA -0.037 4.313 4.350 0.000 0.000 0.194 96 E C 1.252 177.851 176.600 -0.001 0.000 0.989 96 E CA 0.767 57.168 56.400 0.001 0.000 0.824 96 E CB -0.880 28.819 29.700 -0.002 0.000 0.756 96 E HN 0.441 nan 8.360 nan 0.000 0.477 97 G N 0.785 109.555 108.800 -0.050 0.000 2.570 97 G HA2 0.112 4.073 3.960 0.000 0.000 0.276 97 G HA3 0.112 4.073 3.960 0.000 0.000 0.276 97 G C 0.546 175.397 174.900 -0.082 0.000 1.346 97 G CA 0.124 45.164 45.100 -0.099 0.000 1.034 97 G HN 0.403 nan 8.290 nan 0.000 0.512 98 Y N -2.457 117.812 120.300 -0.052 0.000 2.510 98 Y HA 0.306 4.856 4.550 0.000 0.000 0.273 98 Y C 1.319 177.133 175.900 -0.143 0.000 1.119 98 Y CA -0.003 58.049 58.100 -0.079 0.000 1.286 98 Y CB -0.721 37.700 38.460 -0.066 0.000 1.061 98 Y HN 0.172 nan 8.280 nan 0.000 0.542 99 T N 3.208 117.559 114.554 -0.338 0.000 2.916 99 T HA 0.112 4.462 4.350 0.000 0.000 0.303 99 T C -0.376 174.041 174.700 -0.472 0.000 1.025 99 T CA -0.134 61.729 62.100 -0.395 0.000 1.142 99 T CB 0.771 69.252 68.868 -0.644 0.000 0.947 99 T HN 0.343 nan 8.240 nan 0.000 0.544 100 Q N 1.616 121.126 119.800 -0.483 0.000 2.316 100 Q HA 0.364 4.704 4.340 0.000 0.000 0.264 100 Q C -1.305 174.278 176.000 -0.694 0.000 0.987 100 Q CA -0.636 54.840 55.803 -0.545 0.000 0.852 100 Q CB 1.619 29.994 28.738 -0.605 0.000 1.287 100 Q HN 0.647 nan 8.270 nan 0.000 0.448 101 Y N 1.668 121.815 120.300 -0.256 0.000 2.353 101 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 101 Y C -0.462 175.327 175.900 -0.184 0.000 0.972 101 Y CA -0.550 57.489 58.100 -0.101 0.000 1.157 101 Y CB 0.617 39.097 38.460 0.033 0.000 1.157 101 Y HN 0.493 nan 8.280 nan 0.000 0.495 102 F N 1.479 121.511 119.950 0.136 0.000 2.385 102 F HA 0.540 5.067 4.527 0.000 0.000 0.336 102 F C 1.158 177.055 175.800 0.161 0.000 1.100 102 F CA -0.553 57.516 58.000 0.114 0.000 1.116 102 F CB 1.001 39.989 39.000 -0.021 0.000 1.166 102 F HN 0.599 nan 8.300 nan 0.000 0.511 103 G N 2.127 111.154 108.800 0.378 0.000 2.651 103 G HA2 0.257 4.217 3.960 0.000 0.000 0.260 103 G HA3 0.257 4.217 3.960 0.000 0.000 0.260 103 G C -1.825 173.313 174.900 0.398 0.000 1.216 103 G CA -1.001 44.277 45.100 0.297 0.000 0.913 103 G HN 0.484 nan 8.290 nan 0.000 0.535 104 P HA 0.131 nan 4.420 nan 0.000 0.241 104 P C 0.843 178.275 177.300 0.220 0.000 1.191 104 P CA 1.116 64.365 63.100 0.250 0.000 0.771 104 P CB 0.108 31.893 31.700 0.142 0.000 0.929 105 G N -0.612 108.229 108.800 0.068 0.000 2.721 105 G HA2 -0.084 3.877 3.960 0.000 0.000 0.686 105 G HA3 -0.084 3.877 3.960 0.000 0.000 0.686 105 G C -0.854 173.919 174.900 -0.212 0.000 1.236 105 G CA -0.746 44.069 45.100 -0.476 0.000 0.786 105 G HN 0.145 nan 8.290 nan 0.000 0.616 106 T N 2.751 117.197 114.554 -0.180 0.000 2.812 106 T HA 0.612 4.962 4.350 0.000 0.000 0.282 106 T C 0.444 175.121 174.700 -0.038 0.000 0.990 106 T CA -0.705 61.363 62.100 -0.053 0.000 0.960 106 T CB 1.120 70.016 68.868 0.046 0.000 0.948 106 T HN 0.675 nan 8.240 nan 0.000 0.438 107 R N 2.133 122.591 120.500 -0.071 0.000 2.297 107 R HA 0.632 4.972 4.340 0.000 0.000 0.308 107 R C -0.939 175.396 176.300 0.057 0.000 1.029 107 R CA -0.873 55.217 56.100 -0.017 0.000 0.929 107 R CB 1.040 31.280 30.300 -0.099 0.000 1.046 107 R HN 0.329 nan 8.270 nan 0.000 0.461 108 L N 3.887 125.195 121.223 0.143 0.000 2.386 108 L HA 0.508 4.848 4.340 0.000 0.000 0.271 108 L C -1.726 175.193 176.870 0.081 0.000 0.993 108 L CA -0.910 53.989 54.840 0.098 0.000 0.819 108 L CB 1.865 44.004 42.059 0.134 0.000 1.294 108 L HN 0.519 nan 8.230 nan 0.000 0.414 109 L N 5.681 126.854 121.223 -0.083 0.000 2.356 109 L HA 0.738 5.079 4.340 0.000 0.000 0.277 109 L C -1.413 175.391 176.870 -0.109 0.000 0.996 109 L CA -0.344 54.415 54.840 -0.135 0.000 0.822 109 L CB 2.056 43.874 42.059 -0.402 0.000 1.256 109 L HN 0.394 nan 8.230 nan 0.000 0.413 110 V N 6.514 126.403 119.914 -0.042 0.000 2.357 110 V HA 0.441 4.561 4.120 0.000 0.000 0.284 110 V C 0.148 176.236 176.094 -0.010 0.000 1.018 110 V CA -0.461 61.823 62.300 -0.027 0.000 0.841 110 V CB 1.212 33.029 31.823 -0.009 0.000 0.991 110 V HN 0.654 nan 8.190 nan 0.000 0.437 111 L N 3.444 124.667 121.223 -0.001 0.000 2.360 111 L HA 0.494 4.834 4.340 0.000 0.000 0.271 111 L C 1.465 178.362 176.870 0.046 0.000 1.057 111 L CA -0.564 54.299 54.840 0.039 0.000 0.803 111 L CB 1.412 43.513 42.059 0.071 0.000 1.207 111 L HN 0.575 nan 8.230 nan 0.000 0.445 112 E N 0.306 120.541 120.200 0.058 0.000 2.028 112 E HA -0.081 4.269 4.350 0.000 0.000 0.191 112 E C -0.117 176.516 176.600 0.054 0.000 0.988 112 E CA 1.167 57.595 56.400 0.047 0.000 0.799 112 E CB 0.130 29.857 29.700 0.044 0.000 0.755 112 E HN 0.502 nan 8.360 nan 0.000 0.447 113 D N -0.751 119.696 120.400 0.078 0.000 2.527 113 D HA 0.262 4.902 4.640 0.000 0.000 0.233 113 D C 0.373 176.756 176.300 0.138 0.000 1.063 113 D CA -0.464 53.588 54.000 0.087 0.000 0.880 113 D CB 2.023 42.862 40.800 0.065 0.000 1.457 113 D HN -0.121 nan 8.370 nan 0.000 0.475 114 L N 2.518 123.836 121.223 0.158 0.000 2.628 114 L HA 0.137 4.477 4.340 0.000 0.000 0.229 114 L C 2.245 179.307 176.870 0.321 0.000 1.137 114 L CA -0.089 54.896 54.840 0.242 0.000 0.909 114 L CB 0.009 42.218 42.059 0.250 0.000 1.137 114 L HN 0.286 nan 8.230 nan 0.000 0.470 115 R N -0.194 120.427 120.500 0.203 0.000 2.200 115 R HA -0.175 4.165 4.340 0.000 0.000 0.234 115 R C 0.800 177.232 176.300 0.220 0.000 1.127 115 R CA 1.798 57.984 56.100 0.144 0.000 0.989 115 R CB -0.580 29.733 30.300 0.023 0.000 0.869 115 R HN 0.426 nan 8.270 nan 0.000 0.459 116 N N 0.130 118.969 118.700 0.230 0.000 2.205 116 N HA 0.126 4.866 4.740 0.000 0.000 0.201 116 N C -0.865 174.868 175.510 0.373 0.000 1.128 116 N CA -0.351 52.798 53.050 0.165 0.000 0.867 116 N CB 1.140 39.515 38.487 -0.186 0.000 0.996 116 N HN -0.106 nan 8.380 nan 0.000 0.503 117 V N 1.872 122.069 119.914 0.471 0.000 2.540 117 V HA 0.061 4.181 4.120 0.000 0.000 0.297 117 V C 0.153 176.458 176.094 0.351 0.000 1.024 117 V CA 0.547 63.138 62.300 0.484 0.000 1.105 117 V CB 0.586 32.621 31.823 0.353 0.000 0.938 117 V HN 0.152 nan 8.190 nan 0.000 0.482 118 T N 7.439 122.200 114.554 0.345 0.000 3.032 118 T HA 0.414 4.765 4.350 0.000 0.000 0.312 118 T C -2.808 171.685 174.700 -0.345 0.000 1.078 118 T CA -1.006 61.133 62.100 0.065 0.000 1.028 118 T CB 2.338 71.271 68.868 0.109 0.000 1.091 118 T HN 0.456 nan 8.240 nan 0.000 0.457 119 P HA 0.378 nan 4.420 nan 0.000 0.274 119 P C -2.794 174.215 177.300 -0.485 0.000 1.246 119 P CA -1.699 60.677 63.100 -1.205 0.000 0.795 119 P CB -0.188 31.096 31.700 -0.693 0.000 1.006 120 P HA 0.308 nan 4.420 nan 0.000 0.281 120 P C -0.529 176.743 177.300 -0.047 0.000 1.249 120 P CA -0.362 62.724 63.100 -0.022 0.000 0.810 120 P CB 1.052 32.729 31.700 -0.038 0.000 1.008 121 K N 0.603 121.021 120.400 0.030 0.000 2.118 121 K HA 0.522 4.842 4.320 0.000 0.000 0.267 121 K C -0.677 175.938 176.600 0.024 0.000 0.991 121 K CA -0.843 55.450 56.287 0.010 0.000 0.916 121 K CB 1.136 33.650 32.500 0.024 0.000 1.041 121 K HN 0.205 nan 8.250 nan 0.000 0.455 122 V N 1.671 121.578 119.914 -0.013 0.000 2.588 122 V HA 0.300 4.420 4.120 0.000 0.000 0.304 122 V C -0.764 175.307 176.094 -0.039 0.000 1.042 122 V CA -0.665 61.622 62.300 -0.022 0.000 0.877 122 V CB 2.002 33.781 31.823 -0.073 0.000 0.996 122 V HN 0.743 nan 8.190 nan 0.000 0.425 123 S N 4.114 119.799 115.700 -0.026 0.000 2.526 123 S HA 0.767 5.237 4.470 0.000 0.000 0.293 123 S C -1.097 173.394 174.600 -0.181 0.000 1.092 123 S CA -0.467 57.633 58.200 -0.167 0.000 0.980 123 S CB 1.888 64.947 63.200 -0.235 0.000 1.048 123 S HN 0.596 nan 8.310 nan 0.000 0.483 124 L N 3.176 124.220 121.223 -0.298 0.000 2.313 124 L HA 0.720 5.060 4.340 0.000 0.000 0.283 124 L C -1.864 174.823 176.870 -0.305 0.000 1.013 124 L CA -0.233 54.535 54.840 -0.120 0.000 0.816 124 L CB 0.411 42.477 42.059 0.012 0.000 1.236 124 L HN 0.534 nan 8.230 nan 0.000 0.419 125 F N 2.617 122.611 119.950 0.074 0.000 2.458 125 F HA 0.509 5.036 4.527 0.000 0.000 0.336 125 F C 0.339 176.109 175.800 -0.051 0.000 1.114 125 F CA -0.562 57.453 58.000 0.025 0.000 0.987 125 F CB 1.537 40.548 39.000 0.020 0.000 1.130 125 F HN 0.451 nan 8.300 nan 0.000 0.458 126 E N 4.190 124.425 120.200 0.058 0.000 2.249 126 E HA 0.290 4.640 4.350 0.000 0.000 0.280 126 E C -2.201 174.255 176.600 -0.241 0.000 1.016 126 E CA -2.035 54.263 56.400 -0.170 0.000 0.830 126 E CB 0.545 30.245 29.700 -0.000 0.000 1.081 126 E HN 0.254 nan 8.360 nan 0.000 0.395 127 P HA -0.143 nan 4.420 nan 0.000 0.265 127 P C -0.347 176.828 177.300 -0.207 0.000 1.167 127 P CA 0.292 63.115 63.100 -0.461 0.000 0.760 127 P CB 0.478 31.661 31.700 -0.863 0.000 0.783 128 S N 1.327 116.954 115.700 -0.121 0.000 2.531 128 S HA 0.323 4.793 4.470 0.000 0.000 0.279 128 S C 1.559 176.156 174.600 -0.006 0.000 1.305 128 S CA 0.137 58.312 58.200 -0.041 0.000 1.058 128 S CB 0.403 63.581 63.200 -0.037 0.000 0.899 128 S HN 0.525 nan 8.310 nan 0.000 0.493 129 K N 3.592 124.014 120.400 0.037 0.000 2.209 129 K HA 0.117 4.437 4.320 0.000 0.000 0.204 129 K C 2.312 178.944 176.600 0.053 0.000 1.048 129 K CA 1.710 58.036 56.287 0.066 0.000 0.940 129 K CB -1.333 31.212 32.500 0.074 0.000 0.729 129 K HN 0.986 nan 8.250 nan 0.000 0.451 130 A N 1.127 123.966 122.820 0.032 0.000 1.855 130 A HA -0.155 4.165 4.320 0.000 0.000 0.215 130 A C 2.237 179.851 177.584 0.051 0.000 1.191 130 A CA 1.827 53.882 52.037 0.029 0.000 0.613 130 A CB -0.463 18.532 19.000 -0.009 0.000 0.829 130 A HN 0.729 nan 8.150 nan 0.000 0.442 131 E N -0.064 120.151 120.200 0.025 0.000 2.086 131 E HA -0.250 4.100 4.350 0.000 0.000 0.200 131 E C 1.866 178.507 176.600 0.068 0.000 1.012 131 E CA 1.755 58.180 56.400 0.041 0.000 0.812 131 E CB -0.335 29.358 29.700 -0.011 0.000 0.743 131 E HN 0.616 nan 8.360 nan 0.000 0.453 132 I N 1.194 121.797 120.570 0.055 0.000 2.118 132 I HA -0.342 3.828 4.170 0.000 0.000 0.241 132 I C 2.742 178.910 176.117 0.084 0.000 1.070 132 I CA 1.872 63.219 61.300 0.078 0.000 1.327 132 I CB -0.335 37.731 38.000 0.110 0.000 1.034 132 I HN 0.272 nan 8.210 nan 0.000 0.405 133 S N -1.300 114.455 115.700 0.091 0.000 2.436 133 S HA -0.213 4.257 4.470 0.000 0.000 0.228 133 S C 1.881 176.540 174.600 0.099 0.000 1.014 133 S CA 0.990 59.242 58.200 0.086 0.000 0.950 133 S CB -0.483 62.766 63.200 0.083 0.000 0.784 133 S HN 0.529 nan 8.310 nan 0.000 0.504 134 H N 1.750 120.829 119.070 0.016 0.000 2.431 134 H HA 0.126 4.682 4.556 0.000 0.000 0.295 134 H C 2.212 177.546 175.328 0.009 0.000 1.038 134 H CA 1.939 57.993 56.048 0.010 0.000 1.360 134 H CB 0.111 29.876 29.762 0.004 0.000 1.433 134 H HN 0.620 nan 8.280 nan 0.000 0.536 135 T N -4.047 110.535 114.554 0.047 0.000 2.959 135 T HA 0.087 4.437 4.350 0.000 0.000 0.254 135 T C 0.552 175.254 174.700 0.004 0.000 1.003 135 T CA 0.124 62.224 62.100 -0.000 0.000 0.950 135 T CB 0.442 69.335 68.868 0.042 0.000 1.090 135 T HN 0.155 nan 8.240 nan 0.000 0.503 136 Q N 0.599 120.416 119.800 0.028 0.000 2.481 136 Q HA -0.108 4.232 4.340 0.000 0.000 0.258 136 Q C -0.653 175.379 176.000 0.053 0.000 0.961 136 Q CA 1.030 56.859 55.803 0.044 0.000 1.121 136 Q CB -1.482 27.275 28.738 0.032 0.000 1.503 136 Q HN 0.629 nan 8.270 nan 0.000 0.544 137 K N -0.596 119.829 120.400 0.041 0.000 2.281 137 K HA 0.857 5.177 4.320 0.000 0.000 0.242 137 K C -0.385 176.221 176.600 0.010 0.000 0.971 137 K CA -0.285 56.020 56.287 0.030 0.000 0.834 137 K CB 2.213 34.715 32.500 0.004 0.000 1.181 137 K HN 0.058 nan 8.250 nan 0.000 0.435 138 A N 1.057 123.867 122.820 -0.018 0.000 2.359 138 A HA 0.536 4.856 4.320 0.000 0.000 0.303 138 A C -0.874 176.577 177.584 -0.222 0.000 1.066 138 A CA -0.610 51.343 52.037 -0.141 0.000 0.730 138 A CB 0.988 19.900 19.000 -0.146 0.000 1.211 138 A HN 0.513 nan 8.150 nan 0.000 0.439 139 T N 3.631 118.024 114.554 -0.267 0.000 2.788 139 T HA 0.500 4.850 4.350 0.000 0.000 0.296 139 T C -0.251 174.257 174.700 -0.319 0.000 1.009 139 T CA -0.187 61.761 62.100 -0.254 0.000 0.949 139 T CB 0.238 69.011 68.868 -0.158 0.000 0.946 139 T HN 0.393 nan 8.240 nan 0.000 0.453 140 L N 3.343 124.345 121.223 -0.368 0.000 2.395 140 L HA 0.544 4.884 4.340 0.000 0.000 0.269 140 L C 0.089 176.949 176.870 -0.017 0.000 1.133 140 L CA -0.356 54.332 54.840 -0.253 0.000 0.812 140 L CB 0.771 42.662 42.059 -0.280 0.000 1.125 140 L HN 0.336 nan 8.230 nan 0.000 0.452 141 V N 1.259 121.287 119.914 0.191 0.000 2.540 141 V HA 0.371 4.491 4.120 0.000 0.000 0.302 141 V C -0.566 175.839 176.094 0.519 0.000 1.035 141 V CA -0.674 61.821 62.300 0.324 0.000 0.873 141 V CB 1.888 33.810 31.823 0.164 0.000 0.992 141 V HN 0.901 nan 8.190 nan 0.000 0.428 142 c N 6.773 125.678 118.600 0.508 0.000 2.355 142 c HA 0.747 5.317 4.570 0.000 0.000 0.332 142 c C -0.462 173.784 174.090 0.259 0.000 1.255 142 c CA -0.475 56.026 56.329 0.288 0.000 1.792 142 c CB -0.049 42.439 42.510 -0.036 0.000 2.300 142 c HN 0.876 nan 8.230 nan 0.000 0.515 143 L N 5.170 126.557 121.223 0.273 0.000 2.381 143 L HA 0.665 5.006 4.340 0.000 0.000 0.274 143 L C -0.076 176.903 176.870 0.182 0.000 0.988 143 L CA -0.271 54.722 54.840 0.255 0.000 0.824 143 L CB 1.706 43.998 42.059 0.390 0.000 1.263 143 L HN 0.844 nan 8.230 nan 0.000 0.410 144 A N 2.257 125.194 122.820 0.195 0.000 2.291 144 A HA 0.779 5.099 4.320 0.000 0.000 0.311 144 A C -0.233 177.595 177.584 0.407 0.000 1.224 144 A CA -0.402 51.762 52.037 0.212 0.000 0.821 144 A CB 1.236 20.285 19.000 0.081 0.000 1.172 144 A HN 0.648 nan 8.150 nan 0.000 0.494 145 T N -1.332 113.421 114.554 0.332 0.000 2.901 145 T HA 0.682 5.032 4.350 0.000 0.000 0.293 145 T C 0.787 175.633 174.700 0.244 0.000 1.084 145 T CA 0.090 62.349 62.100 0.265 0.000 1.008 145 T CB 1.415 70.374 68.868 0.152 0.000 1.170 145 T HN 2.350 nan 8.240 nan 0.000 0.509 146 G N 0.949 109.808 108.800 0.099 0.000 2.155 146 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 146 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 146 G C -0.115 174.857 174.900 0.120 0.000 0.983 146 G CA 0.400 45.539 45.100 0.065 0.000 0.676 146 G HN 1.379 nan 8.290 nan 0.000 0.528 147 F N -1.034 118.996 119.950 0.133 0.000 2.377 147 F HA 0.856 5.383 4.527 0.000 0.000 0.328 147 F C -0.224 175.848 175.800 0.453 0.000 1.094 147 F CA -2.579 55.524 58.000 0.172 0.000 1.093 147 F CB 1.047 40.119 39.000 0.120 0.000 1.214 147 F HN 0.183 nan 8.300 nan 0.000 0.518 148 Y N 3.065 123.678 120.300 0.522 0.000 2.480 148 Y HA 0.446 4.996 4.550 0.000 0.000 0.329 148 Y C -2.854 173.394 175.900 0.579 0.000 1.127 148 Y CA -2.315 56.087 58.100 0.504 0.000 1.037 148 Y CB 2.171 40.807 38.460 0.293 0.000 1.320 148 Y HN 0.510 nan 8.280 nan 0.000 0.446 149 P HA 0.100 nan 4.420 nan 0.000 0.312 149 P C -0.296 177.027 177.300 0.038 0.000 1.307 149 P CA 0.271 63.065 63.100 -0.510 0.000 0.738 149 P CB 0.743 32.095 31.700 -0.581 0.000 1.422 150 D N -2.779 117.483 120.400 -0.230 0.000 2.352 150 D HA -0.057 4.584 4.640 0.000 0.000 0.236 150 D C 0.028 176.393 176.300 0.109 0.000 1.148 150 D CA 0.219 54.088 54.000 -0.219 0.000 0.844 150 D CB -1.382 38.912 40.800 -0.844 0.000 0.933 150 D HN 0.408 nan 8.370 nan 0.000 0.507 151 H N 0.703 119.755 119.070 -0.029 0.000 2.882 151 H HA 0.324 4.880 4.556 0.000 0.000 0.258 151 H C -0.127 175.234 175.328 0.055 0.000 1.579 151 H CA -0.531 55.491 56.048 -0.043 0.000 1.340 151 H CB 0.603 30.290 29.762 -0.125 0.000 1.645 151 H HN 0.071 nan 8.280 nan 0.000 0.541 152 V N 0.420 120.371 119.914 0.061 0.000 2.876 152 V HA 0.483 4.603 4.120 0.000 0.000 0.312 152 V C -0.499 175.601 176.094 0.011 0.000 1.085 152 V CA -1.119 61.183 62.300 0.003 0.000 0.945 152 V CB 2.879 34.529 31.823 -0.289 0.000 1.017 152 V HN 0.479 nan 8.190 nan 0.000 0.428 153 E N 3.396 123.621 120.200 0.041 0.000 2.185 153 E HA 0.552 4.902 4.350 0.000 0.000 0.261 153 E C -1.174 175.424 176.600 -0.002 0.000 0.879 153 E CA -0.505 55.925 56.400 0.049 0.000 0.756 153 E CB 2.660 32.434 29.700 0.124 0.000 1.152 153 E HN 0.757 nan 8.360 nan 0.000 0.416 154 L N 2.940 124.153 121.223 -0.017 0.000 2.289 154 L HA 0.480 4.820 4.340 0.000 0.000 0.285 154 L C -0.695 176.163 176.870 -0.021 0.000 1.049 154 L CA -0.107 54.696 54.840 -0.062 0.000 0.804 154 L CB 0.838 42.851 42.059 -0.076 0.000 1.195 154 L HN 0.628 nan 8.230 nan 0.000 0.428 155 S N 1.932 117.602 115.700 -0.050 0.000 2.546 155 S HA 0.573 5.043 4.470 0.000 0.000 0.274 155 S C -1.574 173.006 174.600 -0.034 0.000 1.121 155 S CA -0.869 57.343 58.200 0.020 0.000 0.887 155 S CB 0.968 64.267 63.200 0.164 0.000 1.094 155 S HN 0.544 nan 8.310 nan 0.000 0.474 156 W N 0.671 121.955 121.300 -0.028 0.000 2.551 156 W HA 0.725 5.385 4.660 0.000 0.000 0.330 156 W C -1.332 175.091 176.519 -0.161 0.000 1.063 156 W CA -0.087 57.282 57.345 0.039 0.000 1.222 156 W CB 1.285 30.741 29.460 -0.008 0.000 1.349 156 W HN 0.687 nan 8.180 nan 0.000 0.536 157 W N 2.324 123.726 121.300 0.170 0.000 2.883 157 W HA 0.645 5.305 4.660 0.000 0.000 0.335 157 W C -1.331 175.197 176.519 0.015 0.000 1.083 157 W CA -1.027 56.337 57.345 0.032 0.000 1.233 157 W CB 1.224 30.648 29.460 -0.059 0.000 1.412 157 W HN -0.161 nan 8.180 nan 0.000 0.490 158 V N 4.216 124.210 119.914 0.133 0.000 2.483 158 V HA 0.256 4.377 4.120 0.000 0.000 0.297 158 V C -0.112 175.970 176.094 -0.021 0.000 1.027 158 V CA -1.228 61.050 62.300 -0.035 0.000 0.855 158 V CB 1.548 33.353 31.823 -0.030 0.000 0.995 158 V HN 0.708 nan 8.190 nan 0.000 0.424 159 N N 3.913 122.552 118.700 -0.103 0.000 2.710 159 N HA -0.221 4.519 4.740 0.000 0.000 0.249 159 N C 1.120 176.655 175.510 0.042 0.000 1.059 159 N CA 1.559 54.587 53.050 -0.036 0.000 0.720 159 N CB -1.037 37.446 38.487 -0.006 0.000 0.983 159 N HN 1.595 nan 8.380 nan 0.000 0.544 160 G N -1.432 107.417 108.800 0.081 0.000 2.143 160 G HA2 -0.332 3.628 3.960 0.000 0.000 0.249 160 G HA3 -0.332 3.628 3.960 0.000 0.000 0.249 160 G C -0.147 174.971 174.900 0.362 0.000 0.981 160 G CA 0.734 45.936 45.100 0.171 0.000 0.665 160 G HN 0.536 nan 8.290 nan 0.000 0.528 161 K N 0.228 120.807 120.400 0.297 0.000 2.397 161 K HA 0.436 4.756 4.320 0.000 0.000 0.253 161 K C -0.123 176.398 176.600 -0.131 0.000 0.932 161 K CA -0.804 55.570 56.287 0.145 0.000 0.795 161 K CB 2.274 34.802 32.500 0.046 0.000 1.159 161 K HN 0.282 nan 8.250 nan 0.000 0.424 162 E N 2.219 121.971 120.200 -0.748 0.000 2.392 162 E HA 0.102 4.452 4.350 0.000 0.000 0.264 162 E C -0.682 175.563 176.600 -0.591 0.000 1.024 162 E CA -0.523 55.182 56.400 -1.158 0.000 0.903 162 E CB 0.776 29.549 29.700 -1.545 0.000 0.963 162 E HN 0.365 nan 8.360 nan 0.000 0.432 163 V N 2.646 122.257 119.914 -0.505 0.000 2.555 163 V HA 0.384 4.504 4.120 0.000 0.000 0.302 163 V C -0.008 175.830 176.094 -0.426 0.000 1.038 163 V CA -0.456 61.651 62.300 -0.323 0.000 0.887 163 V CB 1.711 33.448 31.823 -0.143 0.000 0.991 163 V HN 0.846 nan 8.190 nan 0.000 0.434 164 H N 1.564 120.585 119.070 -0.082 0.000 2.657 164 H HA 0.274 4.830 4.556 0.000 0.000 0.262 164 H C 1.452 176.745 175.328 -0.059 0.000 0.965 164 H CA 0.797 56.814 56.048 -0.052 0.000 1.184 164 H CB 0.844 30.574 29.762 -0.052 0.000 1.443 164 H HN 0.723 nan 8.280 nan 0.000 0.462 165 S N 0.229 115.953 115.700 0.040 0.000 2.552 165 S HA 0.217 4.688 4.470 0.000 0.000 0.289 165 S C 1.354 175.914 174.600 -0.068 0.000 1.304 165 S CA 0.938 59.125 58.200 -0.020 0.000 1.063 165 S CB 0.007 63.179 63.200 -0.047 0.000 0.848 165 S HN 0.788 nan 8.310 nan 0.000 0.499 166 G N 2.653 111.413 108.800 -0.067 0.000 2.168 166 G HA2 -0.202 3.759 3.960 0.000 0.000 0.257 166 G HA3 -0.202 3.759 3.960 0.000 0.000 0.257 166 G C -0.007 174.813 174.900 -0.133 0.000 0.997 166 G CA 0.275 45.316 45.100 -0.098 0.000 0.708 166 G HN 1.005 nan 8.290 nan 0.000 0.520 167 V N 0.309 120.171 119.914 -0.088 0.000 2.513 167 V HA 0.735 4.855 4.120 0.000 0.000 0.299 167 V C 0.580 176.681 176.094 0.013 0.000 1.035 167 V CA -0.245 62.007 62.300 -0.080 0.000 0.889 167 V CB 1.851 33.669 31.823 -0.008 0.000 0.988 167 V HN 1.177 nan 8.190 nan 0.000 0.440 168 C N 2.777 122.101 119.300 0.041 0.000 2.608 168 C HA 0.844 5.304 4.460 0.000 0.000 0.325 168 C C -0.316 174.752 174.990 0.130 0.000 1.147 168 C CA -0.200 58.865 59.018 0.078 0.000 1.359 168 C CB 0.985 28.750 27.740 0.041 0.000 1.912 168 C HN 0.835 nan 8.230 nan 0.000 0.466 169 T N 3.802 118.435 114.554 0.132 0.000 2.824 169 T HA 0.406 4.756 4.350 0.000 0.000 0.282 169 T C -0.808 173.953 174.700 0.103 0.000 0.993 169 T CA -0.073 62.113 62.100 0.143 0.000 0.967 169 T CB 1.148 70.106 68.868 0.151 0.000 0.960 169 T HN 0.811 nan 8.240 nan 0.000 0.441 170 D N 4.353 124.815 120.400 0.103 0.000 2.730 170 D HA -0.032 4.609 4.640 0.000 0.000 0.225 170 D C -1.302 175.043 176.300 0.075 0.000 1.107 170 D CA -0.899 53.154 54.000 0.087 0.000 0.837 170 D CB 0.711 41.571 40.800 0.101 0.000 1.171 170 D HN 0.251 nan 8.370 nan 0.000 0.498 171 P HA -0.133 nan 4.420 nan 0.000 0.218 171 P C 0.107 177.435 177.300 0.047 0.000 1.148 171 P CA 1.337 64.465 63.100 0.046 0.000 0.822 171 P CB 0.249 31.972 31.700 0.038 0.000 0.784 172 Q N -1.630 118.207 119.800 0.062 0.000 2.359 172 Q HA 0.563 4.904 4.340 0.000 0.000 0.274 172 Q C -3.197 172.867 176.000 0.107 0.000 1.074 172 Q CA -2.617 53.227 55.803 0.068 0.000 0.810 172 Q CB 1.356 30.133 28.738 0.065 0.000 1.342 172 Q HN -0.128 nan 8.270 nan 0.000 0.427 173 P HA 0.203 nan 4.420 nan 0.000 0.274 173 P C -0.948 176.487 177.300 0.226 0.000 1.237 173 P CA -0.549 62.676 63.100 0.209 0.000 0.793 173 P CB 0.436 32.276 31.700 0.233 0.000 0.977 174 L N -1.272 120.077 121.223 0.209 0.000 2.334 174 L HA 0.613 4.953 4.340 0.000 0.000 0.270 174 L C -0.259 176.686 176.870 0.124 0.000 1.018 174 L CA -0.666 54.269 54.840 0.159 0.000 0.811 174 L CB 0.613 42.726 42.059 0.090 0.000 1.271 174 L HN 0.118 nan 8.230 nan 0.000 0.443 175 K N 1.268 121.681 120.400 0.022 0.000 2.258 175 K HA 0.216 4.536 4.320 0.000 0.000 0.284 175 K C 0.347 176.872 176.600 -0.124 0.000 1.051 175 K CA -0.198 55.987 56.287 -0.170 0.000 0.923 175 K CB 1.335 33.726 32.500 -0.181 0.000 1.046 175 K HN 0.675 nan 8.250 nan 0.000 0.474 176 E N 1.952 122.053 120.200 -0.164 0.000 2.208 176 E HA -0.160 4.190 4.350 0.000 0.000 0.193 176 E C -0.049 176.500 176.600 -0.085 0.000 0.988 176 E CA 1.000 57.341 56.400 -0.099 0.000 0.828 176 E CB 0.249 29.891 29.700 -0.097 0.000 0.763 176 E HN 0.480 nan 8.360 nan 0.000 0.478 177 Q N -0.320 119.413 119.800 -0.112 0.000 3.429 177 Q HA 0.140 4.480 4.340 0.000 0.000 0.237 177 Q C -2.269 173.679 176.000 -0.087 0.000 0.932 177 Q CA -1.356 54.396 55.803 -0.085 0.000 0.731 177 Q CB 1.680 30.370 28.738 -0.080 0.000 1.383 177 Q HN -0.005 nan 8.270 nan 0.000 0.446 178 P HA -0.212 nan 4.420 nan 0.000 0.217 178 P C 1.062 178.338 177.300 -0.041 0.000 1.148 178 P CA 1.293 64.362 63.100 -0.051 0.000 0.828 178 P CB 0.282 31.965 31.700 -0.029 0.000 0.783 179 A N -1.595 121.202 122.820 -0.038 0.000 2.225 179 A HA -0.036 4.285 4.320 0.000 0.000 0.215 179 A C 0.963 178.524 177.584 -0.037 0.000 1.164 179 A CA 0.825 52.844 52.037 -0.031 0.000 0.710 179 A CB -0.977 18.007 19.000 -0.027 0.000 0.780 179 A HN 0.169 nan 8.150 nan 0.000 0.473 180 L N -0.233 120.958 121.223 -0.053 0.000 2.334 180 L HA 0.261 4.601 4.340 0.000 0.000 0.276 180 L C 0.824 177.653 176.870 -0.067 0.000 1.014 180 L CA -0.814 53.988 54.840 -0.063 0.000 0.815 180 L CB 1.346 43.356 42.059 -0.081 0.000 1.268 180 L HN 0.287 nan 8.230 nan 0.000 0.428 181 N N 1.263 119.929 118.700 -0.057 0.000 2.002 181 N HA -0.187 4.553 4.740 0.000 0.000 0.199 181 N C -0.263 175.212 175.510 -0.059 0.000 1.060 181 N CA 1.692 54.718 53.050 -0.041 0.000 0.867 181 N CB 0.026 38.492 38.487 -0.035 0.000 1.069 181 N HN 0.647 nan 8.380 nan 0.000 0.430 182 D N 0.743 121.060 120.400 -0.139 0.000 3.179 182 D HA 0.125 4.766 4.640 0.000 0.000 0.267 182 D C -0.427 175.620 176.300 -0.422 0.000 1.348 182 D CA -0.044 53.778 54.000 -0.296 0.000 0.897 182 D CB 0.184 40.730 40.800 -0.423 0.000 1.062 182 D HN 0.056 nan 8.370 nan 0.000 0.494 183 S N 0.408 115.961 115.700 -0.246 0.000 2.563 183 S HA 0.087 4.557 4.470 0.000 0.000 0.284 183 S C 0.732 175.130 174.600 -0.337 0.000 1.331 183 S CA -0.269 57.767 58.200 -0.273 0.000 1.047 183 S CB 0.654 63.698 63.200 -0.260 0.000 0.859 183 S HN 0.213 nan 8.310 nan 0.000 0.514 184 R N 1.488 121.828 120.500 -0.267 0.000 2.649 184 R HA 0.410 4.750 4.340 0.000 0.000 0.270 184 R C -1.012 175.021 176.300 -0.445 0.000 1.105 184 R CA -0.173 55.805 56.100 -0.203 0.000 1.193 184 R CB 0.415 30.660 30.300 -0.091 0.000 1.120 184 R HN 0.646 nan 8.270 nan 0.000 0.561 185 Y N -1.210 118.863 120.300 -0.378 0.000 2.524 185 Y HA 0.392 4.942 4.550 0.000 0.000 0.344 185 Y C 0.079 175.541 175.900 -0.730 0.000 1.012 185 Y CA -0.577 57.178 58.100 -0.575 0.000 1.068 185 Y CB 2.506 40.465 38.460 -0.834 0.000 1.249 185 Y HN 0.446 nan 8.280 nan 0.000 0.468 186 S N 1.683 117.314 115.700 -0.115 0.000 2.600 186 S HA 0.795 5.265 4.470 0.000 0.000 0.300 186 S C -1.905 172.874 174.600 0.299 0.000 1.087 186 S CA -0.625 57.644 58.200 0.115 0.000 0.965 186 S CB 1.905 65.164 63.200 0.099 0.000 1.089 186 S HN 0.494 nan 8.310 nan 0.000 0.496 187 L N 2.031 123.490 121.223 0.394 0.000 2.513 187 L HA 0.742 5.082 4.340 0.000 0.000 0.261 187 L C -0.721 176.276 176.870 0.212 0.000 0.945 187 L CA -0.054 54.970 54.840 0.307 0.000 0.848 187 L CB 2.009 44.289 42.059 0.368 0.000 1.334 187 L HN 0.729 nan 8.230 nan 0.000 0.407 188 S N 2.590 118.389 115.700 0.164 0.000 2.648 188 S HA 0.964 5.434 4.470 0.000 0.000 0.305 188 S C -0.627 174.074 174.600 0.168 0.000 1.094 188 S CA -0.322 57.968 58.200 0.150 0.000 0.983 188 S CB 1.871 65.137 63.200 0.110 0.000 1.101 188 S HN 0.976 nan 8.310 nan 0.000 0.514 189 S N -0.488 115.347 115.700 0.225 0.000 2.570 189 S HA 0.839 5.309 4.470 0.000 0.000 0.270 189 S C -1.001 173.832 174.600 0.387 0.000 1.149 189 S CA -0.397 57.994 58.200 0.318 0.000 0.837 189 S CB 1.572 65.014 63.200 0.403 0.000 1.124 189 S HN 1.477 nan 8.310 nan 0.000 0.465 190 R N 0.942 121.613 120.500 0.286 0.000 2.628 190 R HA 0.873 5.213 4.340 0.000 0.000 0.288 190 R C -1.848 174.292 176.300 -0.268 0.000 0.980 190 R CA -0.673 55.459 56.100 0.054 0.000 0.891 190 R CB 1.155 31.454 30.300 -0.001 0.000 1.188 190 R HN 0.740 nan 8.270 nan 0.000 0.450 191 L N 1.552 122.381 121.223 -0.656 0.000 2.372 191 L HA 0.629 4.969 4.340 0.000 0.000 0.273 191 L C -0.172 176.429 176.870 -0.448 0.000 0.989 191 L CA -0.690 53.668 54.840 -0.803 0.000 0.841 191 L CB 1.990 43.129 42.059 -1.534 0.000 1.225 191 L HN 0.810 nan 8.230 nan 0.000 0.414 192 R N 4.208 124.543 120.500 -0.275 0.000 2.294 192 R HA 0.801 5.141 4.340 0.000 0.000 0.319 192 R C -0.877 175.357 176.300 -0.109 0.000 0.984 192 R CA -0.478 55.519 56.100 -0.171 0.000 0.861 192 R CB 1.343 31.572 30.300 -0.119 0.000 1.104 192 R HN 0.631 nan 8.270 nan 0.000 0.451 193 V N 0.409 120.299 119.914 -0.039 0.000 3.164 193 V HA 0.629 4.750 4.120 0.000 0.000 0.313 193 V C -0.091 176.056 176.094 0.089 0.000 1.188 193 V CA -0.962 61.367 62.300 0.048 0.000 1.058 193 V CB 1.616 33.590 31.823 0.252 0.000 1.110 193 V HN 0.864 nan 8.190 nan 0.000 0.453 194 S N 0.601 116.381 115.700 0.132 0.000 2.572 194 S HA 0.514 4.984 4.470 0.000 0.000 0.279 194 S C 1.338 176.079 174.600 0.234 0.000 1.341 194 S CA 0.136 58.426 58.200 0.150 0.000 1.043 194 S CB 1.003 64.289 63.200 0.142 0.000 0.887 194 S HN 1.966 nan 8.310 nan 0.000 0.516 195 A N 2.588 125.518 122.820 0.183 0.000 1.917 195 A HA -0.100 4.220 4.320 0.000 0.000 0.219 195 A C 2.475 180.212 177.584 0.255 0.000 1.182 195 A CA 2.298 54.470 52.037 0.225 0.000 0.633 195 A CB -2.038 17.058 19.000 0.160 0.000 0.819 195 A HN 1.259 nan 8.150 nan 0.000 0.448 196 T N -3.762 110.914 114.554 0.204 0.000 2.915 196 T HA -0.108 4.242 4.350 0.000 0.000 0.269 196 T C 1.705 176.536 174.700 0.218 0.000 1.071 196 T CA 1.301 63.504 62.100 0.171 0.000 1.132 196 T CB -0.529 68.416 68.868 0.128 0.000 0.878 196 T HN 0.332 nan 8.240 nan 0.000 0.479 197 F N 0.749 120.800 119.950 0.168 0.000 2.102 197 F HA 0.004 4.531 4.527 0.000 0.000 0.298 197 F C 2.381 178.388 175.800 0.344 0.000 1.105 197 F CA 1.501 59.634 58.000 0.222 0.000 1.239 197 F CB -0.262 38.877 39.000 0.232 0.000 0.991 197 F HN 0.270 nan 8.300 nan 0.000 0.474 198 W N 1.338 122.803 121.300 0.275 0.000 2.374 198 W HA -0.204 4.456 4.660 0.000 0.000 0.288 198 W C 1.699 178.268 176.519 0.084 0.000 1.218 198 W CA 1.439 58.860 57.345 0.127 0.000 1.245 198 W CB -0.437 29.020 29.460 -0.006 0.000 1.126 198 W HN 0.191 nan 8.180 nan 0.000 0.545 199 Q N 0.192 119.944 119.800 -0.081 0.000 2.436 199 Q HA -0.128 4.213 4.340 0.000 0.000 0.209 199 Q C 0.645 176.526 176.000 -0.199 0.000 0.965 199 Q CA 0.430 56.115 55.803 -0.197 0.000 0.910 199 Q CB -0.356 28.370 28.738 -0.020 0.000 0.980 199 Q HN -0.009 nan 8.270 nan 0.000 0.491 200 N N 1.740 120.339 118.700 -0.169 0.000 2.415 200 N HA 0.025 4.766 4.740 0.000 0.000 0.250 200 N C -1.991 173.439 175.510 -0.134 0.000 1.127 200 N CA -1.784 51.178 53.050 -0.146 0.000 0.945 200 N CB 1.002 39.380 38.487 -0.182 0.000 1.196 200 N HN -0.004 nan 8.380 nan 0.000 0.499 201 P HA -0.066 nan 4.420 nan 0.000 0.236 201 P C 0.187 177.523 177.300 0.061 0.000 1.172 201 P CA 0.810 63.873 63.100 -0.061 0.000 0.759 201 P CB 0.264 31.900 31.700 -0.107 0.000 0.843 202 R N -1.194 119.344 120.500 0.063 0.000 2.472 202 R HA 0.181 4.521 4.340 0.000 0.000 0.279 202 R C -0.001 176.404 176.300 0.175 0.000 0.953 202 R CA -0.277 55.922 56.100 0.165 0.000 1.088 202 R CB 0.166 30.497 30.300 0.052 0.000 1.197 202 R HN 0.065 nan 8.270 nan 0.000 0.536 203 N N 1.267 119.983 118.700 0.028 0.000 2.439 203 N HA 0.039 4.779 4.740 0.000 0.000 0.249 203 N C -1.251 174.111 175.510 -0.247 0.000 1.003 203 N CA -0.088 52.810 53.050 -0.253 0.000 0.942 203 N CB 0.830 38.926 38.487 -0.653 0.000 1.115 203 N HN 0.227 nan 8.380 nan 0.000 0.505 204 H N 2.815 121.518 119.070 -0.612 0.000 2.652 204 H HA 0.225 4.781 4.556 0.000 0.000 0.298 204 H C -0.672 174.332 175.328 -0.541 0.000 1.076 204 H CA -0.479 55.029 56.048 -0.901 0.000 1.360 204 H CB 0.416 29.412 29.762 -1.275 0.000 1.421 204 H HN 0.292 nan 8.280 nan 0.000 0.464 205 F N 4.048 123.978 119.950 -0.033 0.000 2.422 205 F HA 0.437 4.964 4.527 0.000 0.000 0.333 205 F C 0.359 176.160 175.800 0.001 0.000 1.095 205 F CA -0.665 57.400 58.000 0.107 0.000 1.038 205 F CB 1.419 40.610 39.000 0.318 0.000 1.156 205 F HN 0.438 nan 8.300 nan 0.000 0.483 206 R N 2.060 122.708 120.500 0.247 0.000 2.548 206 R HA 0.533 4.874 4.340 0.000 0.000 0.280 206 R C -1.928 174.403 176.300 0.053 0.000 1.061 206 R CA -0.548 55.585 56.100 0.055 0.000 0.915 206 R CB 1.618 31.801 30.300 -0.195 0.000 1.210 206 R HN 0.875 nan 8.270 nan 0.000 0.442 207 c N 3.884 122.367 118.600 -0.194 0.000 2.307 207 c HA 0.449 5.019 4.570 0.000 0.000 0.340 207 c C -0.364 173.522 174.090 -0.341 0.000 1.275 207 c CA -0.103 55.873 56.329 -0.587 0.000 1.811 207 c CB 0.867 42.954 42.510 -0.706 0.000 2.372 207 c HN 0.879 nan 8.230 nan 0.000 0.531 208 Q N 4.538 124.164 119.800 -0.289 0.000 2.337 208 Q HA 0.694 5.034 4.340 0.000 0.000 0.270 208 Q C -1.841 174.063 176.000 -0.159 0.000 1.043 208 Q CA -0.493 55.197 55.803 -0.189 0.000 0.794 208 Q CB 1.890 30.532 28.738 -0.160 0.000 1.281 208 Q HN 0.657 nan 8.270 nan 0.000 0.446 209 V N 3.795 123.614 119.914 -0.159 0.000 2.407 209 V HA 0.245 4.365 4.120 0.000 0.000 0.291 209 V C -0.647 175.369 176.094 -0.129 0.000 1.018 209 V CA -0.756 61.456 62.300 -0.146 0.000 0.842 209 V CB 1.478 33.190 31.823 -0.184 0.000 0.996 209 V HN 0.795 nan 8.190 nan 0.000 0.426 210 Q N 4.219 123.951 119.800 -0.114 0.000 2.349 210 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 210 Q C -1.149 174.719 176.000 -0.221 0.000 0.980 210 Q CA -0.098 55.592 55.803 -0.188 0.000 0.924 210 Q CB 0.946 29.580 28.738 -0.173 0.000 1.209 210 Q HN 0.625 nan 8.270 nan 0.000 0.445 211 F N 4.233 123.949 119.950 -0.388 0.000 2.397 211 F HA 0.513 5.040 4.527 0.000 0.000 0.331 211 F C -1.488 174.035 175.800 -0.462 0.000 1.090 211 F CA -0.699 57.119 58.000 -0.304 0.000 1.065 211 F CB 0.849 39.731 39.000 -0.196 0.000 1.184 211 F HN 0.535 nan 8.300 nan 0.000 0.499 212 Y N 4.052 123.789 120.300 -0.940 0.000 2.328 212 Y HA 0.604 5.154 4.550 0.000 0.000 0.333 212 Y C 0.487 175.763 175.900 -1.040 0.000 0.958 212 Y CA -0.235 57.447 58.100 -0.697 0.000 1.167 212 Y CB 1.539 39.788 38.460 -0.352 0.000 1.151 212 Y HN 0.798 nan 8.280 nan 0.000 0.470 213 G N 1.684 110.205 108.800 -0.464 0.000 3.253 213 G HA2 0.450 4.410 3.960 0.000 0.000 0.175 213 G HA3 0.450 4.410 3.960 0.000 0.000 0.175 213 G C -1.063 173.796 174.900 -0.068 0.000 1.098 213 G CA -0.800 44.161 45.100 -0.232 0.000 0.790 213 G HN 0.280 nan 8.290 nan 0.000 0.648 214 L N 1.038 122.249 121.223 -0.019 0.000 2.474 214 L HA 0.433 4.773 4.340 0.000 0.000 0.259 214 L C 1.257 178.114 176.870 -0.021 0.000 1.232 214 L CA 0.094 54.923 54.840 -0.018 0.000 0.821 214 L CB 1.089 43.119 42.059 -0.049 0.000 1.108 214 L HN 0.639 nan 8.230 nan 0.000 0.495 215 S N -1.056 114.640 115.700 -0.008 0.000 2.638 215 S HA 0.566 5.036 4.470 0.000 0.000 0.298 215 S C 0.917 175.514 174.600 -0.005 0.000 1.111 215 S CA -0.129 58.067 58.200 -0.007 0.000 1.027 215 S CB 1.382 64.582 63.200 -0.001 0.000 1.064 215 S HN 0.615 nan 8.310 nan 0.000 0.525 216 E N 1.352 121.547 120.200 -0.007 0.000 2.284 216 E HA -0.216 4.134 4.350 0.000 0.000 0.200 216 E C 1.348 177.956 176.600 0.013 0.000 1.008 216 E CA 1.988 58.386 56.400 -0.003 0.000 0.829 216 E CB -0.988 28.709 29.700 -0.004 0.000 0.744 216 E HN 0.711 nan 8.360 nan 0.000 0.491 217 N N 0.408 119.117 118.700 0.016 0.000 2.405 217 N HA -0.026 4.714 4.740 0.000 0.000 0.175 217 N C -0.190 175.343 175.510 0.039 0.000 1.051 217 N CA 0.219 53.283 53.050 0.024 0.000 0.899 217 N CB 0.201 38.696 38.487 0.014 0.000 1.000 217 N HN 0.369 nan 8.380 nan 0.000 0.451 218 D N 1.945 122.372 120.400 0.046 0.000 2.443 218 D HA 0.036 4.676 4.640 0.000 0.000 0.239 218 D C 0.199 176.572 176.300 0.121 0.000 1.136 218 D CA 0.594 54.639 54.000 0.075 0.000 0.879 218 D CB 0.991 41.837 40.800 0.077 0.000 1.195 218 D HN 0.085 nan 8.370 nan 0.000 0.443 219 E N 0.803 121.084 120.200 0.135 0.000 2.366 219 E HA 0.199 4.549 4.350 0.000 0.000 0.266 219 E C -0.627 176.149 176.600 0.293 0.000 1.051 219 E CA -0.219 56.277 56.400 0.160 0.000 0.884 219 E CB 1.261 31.017 29.700 0.093 0.000 1.006 219 E HN 0.357 nan 8.360 nan 0.000 0.417 220 W N 3.921 125.233 121.300 0.020 0.000 2.728 220 W HA 0.133 4.793 4.660 0.000 0.000 0.324 220 W C -0.536 175.995 176.519 0.019 0.000 1.012 220 W CA -0.589 56.770 57.345 0.025 0.000 1.279 220 W CB 1.542 31.020 29.460 0.030 0.000 1.289 220 W HN 0.611 nan 8.180 nan 0.000 0.418 221 T N 0.228 114.421 114.554 -0.601 0.000 3.092 221 T HA 0.226 4.576 4.350 0.000 0.000 0.258 221 T C 0.243 174.641 174.700 -0.503 0.000 1.031 221 T CA 0.100 61.953 62.100 -0.412 0.000 0.925 221 T CB 0.635 69.339 68.868 -0.274 0.000 1.036 221 T HN 0.398 nan 8.240 nan 0.000 0.544 222 Q N 0.535 119.801 119.800 -0.890 0.000 2.241 222 Q HA 0.353 4.693 4.340 0.000 0.000 0.262 222 Q C 0.448 176.364 176.000 -0.140 0.000 1.014 222 Q CA -0.862 54.634 55.803 -0.513 0.000 0.885 222 Q CB 1.524 29.909 28.738 -0.588 0.000 1.311 222 Q HN -0.012 nan 8.270 nan 0.000 0.461 223 D N 0.528 120.918 120.400 -0.018 0.000 2.277 223 D HA -0.057 4.583 4.640 0.000 0.000 0.208 223 D C 0.049 176.439 176.300 0.150 0.000 0.962 223 D CA 0.429 54.465 54.000 0.061 0.000 0.865 223 D CB 0.578 41.395 40.800 0.027 0.000 0.939 223 D HN 0.434 nan 8.370 nan 0.000 0.510 224 R N 0.244 120.879 120.500 0.225 0.000 2.707 224 R HA 0.462 4.802 4.340 0.000 0.000 0.270 224 R C 0.130 176.614 176.300 0.306 0.000 1.083 224 R CA -0.549 55.696 56.100 0.242 0.000 1.182 224 R CB 0.426 30.860 30.300 0.223 0.000 1.084 224 R HN -0.208 nan 8.270 nan 0.000 0.528 225 A N 1.805 124.704 122.820 0.132 0.000 2.546 225 A HA 0.014 4.334 4.320 0.000 0.000 0.243 225 A C 0.136 177.623 177.584 -0.161 0.000 1.063 225 A CA -0.159 51.892 52.037 0.024 0.000 0.757 225 A CB 0.005 18.994 19.000 -0.019 0.000 0.991 225 A HN 0.759 nan 8.150 nan 0.000 0.503 226 K N 4.391 124.578 120.400 -0.354 0.000 2.405 226 K HA 0.046 4.366 4.320 0.000 0.000 0.276 226 K C -1.927 174.316 176.600 -0.595 0.000 1.099 226 K CA -0.889 54.870 56.287 -0.879 0.000 1.120 226 K CB 0.362 32.552 32.500 -0.516 0.000 0.877 226 K HN 0.446 nan 8.250 nan 0.000 0.472 227 P HA -0.029 nan 4.420 nan 0.000 0.235 227 P C -0.142 177.126 177.300 -0.054 0.000 1.720 227 P CA -0.221 62.716 63.100 -0.272 0.000 1.003 227 P CB -0.441 31.141 31.700 -0.196 0.000 1.968 228 V N -0.803 119.063 119.914 -0.080 0.000 3.051 228 V HA 0.209 4.329 4.120 0.000 0.000 0.306 228 V C 0.639 176.785 176.094 0.088 0.000 1.083 228 V CA -0.273 62.016 62.300 -0.020 0.000 1.104 228 V CB -0.523 31.267 31.823 -0.056 0.000 1.027 228 V HN 0.166 nan 8.190 nan 0.000 0.483 229 T N 5.557 120.114 114.554 0.005 0.000 2.778 229 T HA 0.304 4.654 4.350 0.000 0.000 0.282 229 T C 0.068 174.734 174.700 -0.056 0.000 0.983 229 T CA 0.586 62.642 62.100 -0.074 0.000 1.193 229 T CB -0.646 68.156 68.868 -0.111 0.000 0.938 229 T HN 1.060 nan 8.240 nan 0.000 0.523 230 Q N 2.368 122.148 119.800 -0.033 0.000 2.630 230 Q HA 0.613 4.954 4.340 0.000 0.000 0.295 230 Q C -1.618 174.330 176.000 -0.086 0.000 0.944 230 Q CA -1.114 54.655 55.803 -0.057 0.000 0.766 230 Q CB 1.346 30.067 28.738 -0.028 0.000 1.471 230 Q HN 0.481 nan 8.270 nan 0.000 0.416 231 I N 1.639 122.144 120.570 -0.108 0.000 2.377 231 I HA 0.488 4.658 4.170 0.000 0.000 0.293 231 I C -0.721 175.326 176.117 -0.116 0.000 0.987 231 I CA -1.180 60.045 61.300 -0.126 0.000 1.185 231 I CB 1.873 39.783 38.000 -0.149 0.000 1.341 231 I HN 0.388 nan 8.210 nan 0.000 0.455 232 V N 4.897 124.738 119.914 -0.122 0.000 2.628 232 V HA 0.687 4.808 4.120 0.000 0.000 0.306 232 V C -0.121 175.893 176.094 -0.134 0.000 1.045 232 V CA -0.421 61.807 62.300 -0.120 0.000 0.905 232 V CB 1.835 33.587 31.823 -0.119 0.000 0.997 232 V HN 0.894 nan 8.190 nan 0.000 0.436 233 S N 2.456 118.081 115.700 -0.126 0.000 2.570 233 S HA 0.958 5.428 4.470 0.000 0.000 0.270 233 S C -0.902 173.630 174.600 -0.112 0.000 1.149 233 S CA -0.152 57.963 58.200 -0.143 0.000 0.837 233 S CB 2.179 65.274 63.200 -0.175 0.000 1.124 233 S HN 1.728 nan 8.310 nan 0.000 0.465 234 A N 0.863 123.613 122.820 -0.117 0.000 2.498 234 A HA 0.925 5.246 4.320 0.000 0.000 0.298 234 A C -1.008 176.552 177.584 -0.040 0.000 1.075 234 A CA -0.499 51.495 52.037 -0.072 0.000 0.714 234 A CB 1.898 20.849 19.000 -0.082 0.000 1.299 234 A HN 1.028 nan 8.150 nan 0.000 0.407 235 E N 0.651 120.868 120.200 0.027 0.000 2.352 235 E HA 0.714 5.064 4.350 0.000 0.000 0.280 235 E C -1.577 175.136 176.600 0.188 0.000 0.930 235 E CA -0.181 56.266 56.400 0.078 0.000 0.765 235 E CB 2.055 31.788 29.700 0.055 0.000 1.219 235 E HN 1.606 nan 8.360 nan 0.000 0.434 236 A N 2.782 125.768 122.820 0.278 0.000 2.606 236 A HA 0.686 5.007 4.320 0.000 0.000 0.293 236 A C -2.046 175.767 177.584 0.382 0.000 1.082 236 A CA -0.853 51.397 52.037 0.354 0.000 0.685 236 A CB 0.773 20.009 19.000 0.394 0.000 1.284 236 A HN 0.516 nan 8.150 nan 0.000 0.408 237 W N 0.756 122.228 121.300 0.287 0.000 2.438 237 W HA 0.552 5.212 4.660 0.000 0.000 0.324 237 W C 0.954 177.430 176.519 -0.071 0.000 1.119 237 W CA 0.494 57.937 57.345 0.163 0.000 1.221 237 W CB 1.470 30.910 29.460 -0.033 0.000 1.253 237 W HN 1.055 nan 8.180 nan 0.000 0.555 238 G N 1.973 110.822 108.800 0.081 0.000 2.664 238 G HA2 0.528 4.488 3.960 0.000 0.000 0.242 238 G HA3 0.528 4.488 3.960 0.000 0.000 0.242 238 G C -0.494 174.064 174.900 -0.569 0.000 1.225 238 G CA -0.628 44.044 45.100 -0.713 0.000 0.849 238 G HN 0.585 nan 8.290 nan 0.000 0.581 239 R N -0.659 119.347 120.500 -0.822 0.000 2.710 239 R HA 0.716 5.057 4.340 0.000 0.000 0.270 239 R C -0.514 175.605 176.300 -0.300 0.000 1.021 239 R CA -0.688 55.180 56.100 -0.386 0.000 0.889 239 R CB 0.977 31.140 30.300 -0.229 0.000 1.243 239 R HN 0.752 nan 8.270 nan 0.000 0.464 240 A N 0.000 122.731 122.820 -0.149 0.000 2.254 240 A HA 0.000 4.320 4.320 0.000 0.000 0.244 240 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 240 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 240 A HN 0.000 nan 8.150 nan 0.000 0.486