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 1hd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGKSTRYWD ccKPScGWAK KAPVNQPVFS cNANFQRLTD FDAKSGcEPG DATA SEQUENCE GVAYScADQT PWAVNDDFAF GFAATSIAGS NEAGWccAcY ELTFTSGPVA DATA SEQUENCE GKKMVVQSTS TXXXXXXSNH FDLNIPGGGV GIFDGcTPQF GGLPGQRYGG DATA SEQUENCE ISSRNEcDRF PDALKPGcYW RFDWFKNADN PSFSFRQVQc PAELVARTGc DATA SEQUENCE RRNDDGNFPA V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.450 177.584 -0.223 0.000 1.274 1 A CA 0.000 51.807 52.037 -0.384 0.000 0.836 1 A CB 0.000 18.648 19.000 -0.587 0.000 0.831 2 D N 0.114 120.482 120.400 -0.053 0.000 2.193 2 D HA 0.694 5.334 4.640 0.000 0.000 0.249 2 D C 0.414 176.671 176.300 -0.073 0.000 1.034 2 D CA 0.677 54.640 54.000 -0.060 0.000 0.902 2 D CB 1.918 42.658 40.800 -0.100 0.000 1.182 2 D HN 1.003 nan 8.370 nan 0.000 0.436 3 G N 0.049 108.509 108.800 -0.566 0.000 2.727 3 G HA2 0.610 4.570 3.960 0.000 0.000 0.289 3 G HA3 0.610 4.570 3.960 0.000 0.000 0.289 3 G C -1.167 173.066 174.900 -1.111 0.000 1.418 3 G CA -0.771 43.851 45.100 -0.797 0.000 0.818 3 G HN 0.235 nan 8.290 nan 0.000 0.486 4 K N -0.172 119.864 120.400 -0.606 0.000 2.375 4 K HA 0.670 4.990 4.320 0.000 0.000 0.249 4 K C -0.527 175.953 176.600 -0.199 0.000 0.942 4 K CA -0.672 55.434 56.287 -0.301 0.000 0.806 4 K CB 2.219 34.667 32.500 -0.087 0.000 1.227 4 K HN 0.693 nan 8.250 nan 0.000 0.430 5 S N -0.006 115.748 115.700 0.089 0.000 2.607 5 S HA 0.681 5.151 4.470 0.000 0.000 0.303 5 S C -0.125 174.589 174.600 0.189 0.000 1.086 5 S CA -0.493 57.788 58.200 0.134 0.000 0.995 5 S CB 1.735 65.185 63.200 0.416 0.000 1.084 5 S HN 0.662 nan 8.310 nan 0.000 0.507 6 T N -1.324 113.402 114.554 0.288 0.000 2.669 6 T HA 0.818 5.168 4.350 0.000 0.000 0.283 6 T C -0.824 174.071 174.700 0.324 0.000 1.019 6 T CA -1.241 61.062 62.100 0.337 0.000 1.039 6 T CB 1.147 70.244 68.868 0.381 0.000 1.374 6 T HN 1.087 nan 8.240 nan 0.000 0.523 7 R N -0.358 120.334 120.500 0.320 0.000 2.740 7 R HA 0.782 5.122 4.340 0.000 0.000 0.273 7 R C -1.872 174.683 176.300 0.425 0.000 0.998 7 R CA -1.041 55.269 56.100 0.349 0.000 0.900 7 R CB 1.629 32.105 30.300 0.293 0.000 1.223 7 R HN 0.943 nan 8.270 nan 0.000 0.466 8 Y N -0.699 119.734 120.300 0.222 0.000 2.677 8 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 8 Y C -2.346 173.758 175.900 0.342 0.000 1.196 8 Y CA -1.839 56.398 58.100 0.229 0.000 1.059 8 Y CB 1.872 40.425 38.460 0.155 0.000 1.315 8 Y HN 0.819 nan 8.280 nan 0.000 0.455 9 W N 5.331 126.558 121.300 -0.122 0.000 3.028 9 W HA 0.259 4.919 4.660 -0.000 0.000 0.315 9 W C -1.359 175.139 176.519 -0.035 0.000 1.062 9 W CA -0.495 56.688 57.345 -0.269 0.000 1.226 9 W CB 1.901 31.328 29.460 -0.055 0.000 1.100 9 W HN 0.891 nan 8.180 nan 0.000 0.364 10 D N 1.756 122.027 120.400 -0.215 0.000 2.433 10 D HA 0.099 4.739 4.640 0.000 0.000 0.211 10 D C 1.171 177.446 176.300 -0.041 0.000 1.114 10 D CA 0.113 54.131 54.000 0.030 0.000 0.837 10 D CB -0.329 40.598 40.800 0.212 0.000 0.984 10 D HN 0.249 nan 8.370 nan 0.000 0.505 11 c N -0.442 117.979 118.600 -0.298 0.000 4.663 11 c HA -0.233 4.337 4.570 0.000 0.000 0.272 11 c C 0.910 174.998 174.090 -0.003 0.000 1.566 11 c CA -0.469 55.813 56.329 -0.078 0.000 1.735 11 c CB -3.018 39.553 42.510 0.101 0.000 1.857 11 c HN 0.592 nan 8.230 nan 0.000 0.674 12 c N 1.488 120.041 118.600 -0.078 0.000 2.676 12 c HA 0.342 4.912 4.570 0.000 0.000 0.416 12 c C 1.066 175.074 174.090 -0.136 0.000 1.299 12 c CA -0.095 56.189 56.329 -0.076 0.000 2.048 12 c CB 0.395 42.886 42.510 -0.032 0.000 2.713 12 c HN 0.625 nan 8.230 nan 0.000 0.624 13 K N 4.527 124.811 120.400 -0.194 0.000 2.472 13 K HA 0.052 4.372 4.320 0.000 0.000 0.280 13 K C -1.902 174.591 176.600 -0.180 0.000 1.028 13 K CA -0.431 55.706 56.287 -0.250 0.000 1.045 13 K CB 0.303 32.564 32.500 -0.399 0.000 0.902 13 K HN 0.446 nan 8.250 nan 0.000 0.478 14 P HA -0.037 nan 4.420 nan 0.000 0.272 14 P C 0.042 177.318 177.300 -0.040 0.000 1.230 14 P CA -0.232 62.835 63.100 -0.055 0.000 0.788 14 P CB 1.318 32.993 31.700 -0.043 0.000 0.949 15 S N 0.142 115.903 115.700 0.101 0.000 2.453 15 S HA -0.090 4.381 4.470 0.000 0.000 0.231 15 S C 1.393 176.136 174.600 0.237 0.000 1.005 15 S CA 0.725 59.073 58.200 0.247 0.000 0.949 15 S CB -1.207 62.139 63.200 0.243 0.000 0.774 15 S HN 0.509 nan 8.310 nan 0.000 0.510 16 c N 1.907 120.584 118.600 0.128 0.000 2.626 16 c HA 0.444 5.014 4.570 0.000 0.000 0.266 16 c C 2.380 176.489 174.090 0.030 0.000 1.317 16 c CA -0.344 56.045 56.329 0.100 0.000 1.716 16 c CB -1.571 41.003 42.510 0.107 0.000 1.819 16 c HN 0.758 nan 8.230 nan 0.000 0.578 17 G N -0.868 107.894 108.800 -0.063 0.000 2.920 17 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 17 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 17 G C 0.137 174.943 174.900 -0.158 0.000 1.159 17 G CA -0.204 44.816 45.100 -0.134 0.000 0.784 17 G HN 0.601 nan 8.290 nan 0.000 0.535 18 W N 0.104 121.430 121.300 0.045 0.000 2.381 18 W HA 0.660 5.320 4.660 -0.000 0.000 0.329 18 W C 0.536 177.049 176.519 -0.010 0.000 1.157 18 W CA -1.093 56.270 57.345 0.030 0.000 1.240 18 W CB 1.122 30.580 29.460 -0.005 0.000 1.199 18 W HN 0.093 nan 8.180 nan 0.000 0.579 19 A N 2.253 125.227 122.820 0.257 0.000 2.406 19 A HA 0.287 4.607 4.320 0.000 0.000 0.243 19 A C 0.654 178.279 177.584 0.068 0.000 1.082 19 A CA -0.021 52.065 52.037 0.081 0.000 0.786 19 A CB 0.027 19.065 19.000 0.064 0.000 1.029 19 A HN 0.887 nan 8.150 nan 0.000 0.495 20 K N -0.708 119.693 120.400 0.002 0.000 3.281 20 K HA -0.149 4.172 4.320 0.000 0.000 0.295 20 K C 0.580 177.170 176.600 -0.018 0.000 1.233 20 K CA 1.197 57.476 56.287 -0.013 0.000 0.866 20 K CB -1.047 31.444 32.500 -0.014 0.000 1.265 20 K HN 0.626 nan 8.250 nan 0.000 0.482 21 K N -0.351 120.047 120.400 -0.004 0.000 2.262 21 K HA 0.198 4.518 4.320 0.000 0.000 0.200 21 K C 0.805 177.367 176.600 -0.064 0.000 1.049 21 K CA 1.214 57.486 56.287 -0.024 0.000 0.979 21 K CB 0.642 33.156 32.500 0.022 0.000 0.773 21 K HN 0.413 nan 8.250 nan 0.000 0.474 22 A N 1.084 123.874 122.820 -0.051 0.000 2.601 22 A HA 0.498 4.818 4.320 0.000 0.000 0.291 22 A C -2.888 174.671 177.584 -0.042 0.000 1.075 22 A CA -1.100 50.905 52.037 -0.054 0.000 0.671 22 A CB 1.048 20.018 19.000 -0.050 0.000 1.277 22 A HN -0.161 nan 8.150 nan 0.000 0.417 23 P HA 0.432 nan 4.420 nan 0.000 0.274 23 P C -0.544 176.740 177.300 -0.026 0.000 1.470 23 P CA 0.034 63.119 63.100 -0.026 0.000 1.001 23 P CB 0.328 32.022 31.700 -0.010 0.000 1.332 24 V N 0.503 120.388 119.914 -0.048 0.000 3.130 24 V HA 0.506 4.626 4.120 0.000 0.000 0.310 24 V C 1.092 177.134 176.094 -0.085 0.000 1.158 24 V CA -0.947 61.316 62.300 -0.060 0.000 1.029 24 V CB 2.252 34.029 31.823 -0.078 0.000 1.057 24 V HN 0.274 nan 8.190 nan 0.000 0.436 25 N N 0.920 119.566 118.700 -0.090 0.000 2.216 25 N HA -0.074 4.666 4.740 0.000 0.000 0.183 25 N C 0.343 175.752 175.510 -0.168 0.000 1.017 25 N CA 1.411 54.401 53.050 -0.100 0.000 0.861 25 N CB -0.050 38.394 38.487 -0.072 0.000 0.986 25 N HN 1.058 nan 8.380 nan 0.000 0.428 26 Q N -1.782 117.873 119.800 -0.243 0.000 2.522 26 Q HA 0.610 4.950 4.340 0.000 0.000 0.285 26 Q C -3.360 172.363 176.000 -0.462 0.000 0.982 26 Q CA -1.761 53.774 55.803 -0.447 0.000 0.805 26 Q CB 2.127 30.560 28.738 -0.508 0.000 1.457 26 Q HN -0.135 nan 8.270 nan 0.000 0.394 27 P HA 0.095 nan 4.420 nan 0.000 0.275 27 P C -0.573 176.587 177.300 -0.233 0.000 1.266 27 P CA -0.549 62.344 63.100 -0.345 0.000 0.793 27 P CB 0.424 31.968 31.700 -0.261 0.000 1.074 28 V N 1.100 120.965 119.914 -0.082 0.000 2.599 28 V HA -0.067 4.053 4.120 0.000 0.000 0.300 28 V C 0.490 176.633 176.094 0.081 0.000 1.034 28 V CA 0.484 62.757 62.300 -0.044 0.000 1.115 28 V CB -1.233 30.586 31.823 -0.008 0.000 0.934 28 V HN 0.276 nan 8.190 nan 0.000 0.485 29 F N 3.262 123.307 119.950 0.159 0.000 2.607 29 F HA 0.161 4.688 4.527 0.000 0.000 0.374 29 F C 1.127 176.885 175.800 -0.071 0.000 1.104 29 F CA 0.659 58.692 58.000 0.055 0.000 1.296 29 F CB 0.207 39.209 39.000 0.003 0.000 1.085 29 F HN 0.496 nan 8.300 nan 0.000 0.584 30 S N 1.473 117.193 115.700 0.034 0.000 2.718 30 S HA 0.750 5.220 4.470 0.000 0.000 0.300 30 S C -0.759 173.809 174.600 -0.053 0.000 1.117 30 S CA -0.661 57.502 58.200 -0.062 0.000 1.002 30 S CB 1.800 64.881 63.200 -0.198 0.000 1.092 30 S HN 0.660 nan 8.310 nan 0.000 0.542 31 c N 1.915 120.503 118.600 -0.019 0.000 2.971 31 c HA 0.593 5.163 4.570 0.000 0.000 0.310 31 c C 0.158 174.271 174.090 0.038 0.000 1.285 31 c CA -1.171 55.160 56.329 0.003 0.000 1.593 31 c CB 1.319 43.874 42.510 0.074 0.000 2.076 31 c HN 1.077 nan 8.230 nan 0.000 0.472 32 N N 1.170 119.876 118.700 0.011 0.000 2.327 32 N HA 0.331 5.071 4.740 0.000 0.000 0.257 32 N C 0.822 176.324 175.510 -0.014 0.000 1.281 32 N CA 0.187 53.264 53.050 0.046 0.000 0.942 32 N CB 0.204 38.686 38.487 -0.008 0.000 1.199 32 N HN 0.729 nan 8.380 nan 0.000 0.532 33 A N -0.447 122.337 122.820 -0.060 0.000 2.024 33 A HA -0.171 4.149 4.320 0.000 0.000 0.220 33 A C 1.240 178.547 177.584 -0.462 0.000 1.164 33 A CA 1.153 52.956 52.037 -0.390 0.000 0.643 33 A CB -0.741 18.093 19.000 -0.276 0.000 0.806 33 A HN 0.729 nan 8.150 nan 0.000 0.451 34 N N -1.158 117.391 118.700 -0.252 0.000 2.362 34 N HA 0.164 4.904 4.740 0.000 0.000 0.204 34 N C -0.616 174.893 175.510 -0.001 0.000 1.166 34 N CA 0.192 53.152 53.050 -0.150 0.000 0.831 34 N CB -0.139 38.326 38.487 -0.038 0.000 1.008 34 N HN 0.360 nan 8.380 nan 0.000 0.472 35 F N -0.476 119.479 119.950 0.008 0.000 2.884 35 F HA -0.257 4.270 4.527 0.000 0.000 0.294 35 F C 0.215 175.995 175.800 -0.033 0.000 0.723 35 F CA 0.390 58.392 58.000 0.004 0.000 1.294 35 F CB -2.252 36.739 39.000 -0.014 0.000 1.551 35 F HN 0.110 nan 8.300 nan 0.000 0.363 36 Q N 0.573 120.411 119.800 0.063 0.000 2.257 36 Q HA 0.491 4.831 4.340 0.000 0.000 0.255 36 Q C 0.417 176.379 176.000 -0.062 0.000 0.920 36 Q CA -0.908 54.889 55.803 -0.010 0.000 0.927 36 Q CB 1.233 29.956 28.738 -0.025 0.000 1.229 36 Q HN 0.195 nan 8.270 nan 0.000 0.433 37 R N 1.797 122.214 120.500 -0.138 0.000 2.585 37 R HA 0.090 4.430 4.340 0.000 0.000 0.275 37 R C -0.305 175.883 176.300 -0.187 0.000 1.018 37 R CA 0.193 56.159 56.100 -0.223 0.000 1.072 37 R CB 0.215 30.222 30.300 -0.488 0.000 0.953 37 R HN 0.424 nan 8.270 nan 0.000 0.419 38 L N 1.861 122.974 121.223 -0.184 0.000 2.357 38 L HA 0.197 4.537 4.340 0.000 0.000 0.273 38 L C 1.691 178.389 176.870 -0.286 0.000 1.080 38 L CA -0.320 54.398 54.840 -0.204 0.000 0.803 38 L CB 1.614 43.541 42.059 -0.219 0.000 1.174 38 L HN 0.795 nan 8.230 nan 0.000 0.443 39 T N -3.852 110.572 114.554 -0.218 0.000 3.057 39 T HA -0.016 4.334 4.350 0.000 0.000 0.254 39 T C 0.475 175.031 174.700 -0.239 0.000 1.094 39 T CA -0.128 61.857 62.100 -0.192 0.000 1.088 39 T CB -0.069 68.771 68.868 -0.047 0.000 0.934 39 T HN 0.450 nan 8.240 nan 0.000 0.497 40 D N 0.697 120.964 120.400 -0.221 0.000 2.411 40 D HA 0.238 4.878 4.640 0.000 0.000 0.225 40 D C -0.132 176.053 176.300 -0.192 0.000 1.156 40 D CA -1.264 52.666 54.000 -0.118 0.000 0.874 40 D CB -0.069 40.696 40.800 -0.058 0.000 1.034 40 D HN 0.184 nan 8.370 nan 0.000 0.502 41 F N 1.096 121.041 119.950 -0.007 0.000 2.699 41 F HA 0.029 4.556 4.527 0.000 0.000 0.298 41 F C 1.725 177.509 175.800 -0.027 0.000 1.154 41 F CA 0.382 58.354 58.000 -0.046 0.000 1.457 41 F CB 0.290 39.274 39.000 -0.027 0.000 1.106 41 F HN 0.338 nan 8.300 nan 0.000 0.585 42 D N 0.286 120.796 120.400 0.183 0.000 2.340 42 D HA 0.169 4.809 4.640 0.000 0.000 0.217 42 D C 0.965 177.382 176.300 0.195 0.000 1.081 42 D CA 0.158 54.322 54.000 0.272 0.000 0.842 42 D CB 0.133 41.066 40.800 0.221 0.000 0.934 42 D HN 0.088 nan 8.370 nan 0.000 0.511 43 A N 1.414 124.233 122.820 -0.002 0.000 2.531 43 A HA -0.021 4.299 4.320 0.000 0.000 0.236 43 A C 0.681 178.247 177.584 -0.030 0.000 1.062 43 A CA 0.053 52.061 52.037 -0.048 0.000 0.760 43 A CB 0.306 19.223 19.000 -0.138 0.000 0.995 43 A HN 0.037 nan 8.150 nan 0.000 0.501 44 K N 2.032 122.447 120.400 0.024 0.000 2.448 44 K HA 0.141 4.461 4.320 0.000 0.000 0.278 44 K C 0.494 177.052 176.600 -0.069 0.000 1.009 44 K CA 0.162 56.491 56.287 0.070 0.000 0.995 44 K CB 0.321 32.833 32.500 0.019 0.000 0.917 44 K HN 0.711 nan 8.250 nan 0.000 0.481 45 S N 2.687 118.387 115.700 -0.001 0.000 2.549 45 S HA 0.085 4.555 4.470 0.000 0.000 0.283 45 S C 1.333 175.755 174.600 -0.295 0.000 1.320 45 S CA -0.011 58.084 58.200 -0.175 0.000 1.058 45 S CB 0.718 63.900 63.200 -0.029 0.000 0.882 45 S HN 0.768 nan 8.310 nan 0.000 0.498 46 G N 2.932 111.370 108.800 -0.604 0.000 2.586 46 G HA2 -0.109 3.852 3.960 0.000 0.000 0.215 46 G HA3 -0.109 3.852 3.960 0.000 0.000 0.215 46 G C 0.908 175.646 174.900 -0.271 0.000 1.128 46 G CA 0.361 45.015 45.100 -0.744 0.000 0.774 46 G HN 0.778 nan 8.290 nan 0.000 0.543 47 c N 0.783 119.260 118.600 -0.205 0.000 2.693 47 c HA 0.344 4.915 4.570 0.000 0.000 0.286 47 c C 0.300 174.327 174.090 -0.105 0.000 1.277 47 c CA -0.672 55.589 56.329 -0.113 0.000 1.705 47 c CB -0.957 41.453 42.510 -0.166 0.000 1.879 47 c HN 0.262 nan 8.230 nan 0.000 0.607 48 E N 0.918 121.059 120.200 -0.098 0.000 2.288 48 E HA 0.345 4.695 4.350 0.000 0.000 0.268 48 E C -2.705 173.869 176.600 -0.045 0.000 0.885 48 E CA -2.334 54.030 56.400 -0.061 0.000 0.767 48 E CB 0.830 30.497 29.700 -0.056 0.000 1.220 48 E HN -0.076 nan 8.360 nan 0.000 0.427 49 P HA 0.031 nan 4.420 nan 0.000 0.261 49 P C 0.705 177.993 177.300 -0.020 0.000 1.183 49 P CA 1.172 64.263 63.100 -0.015 0.000 0.761 49 P CB 0.257 31.952 31.700 -0.007 0.000 0.785 50 G N 2.192 110.982 108.800 -0.017 0.000 2.179 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 50 G C 0.673 175.552 174.900 -0.035 0.000 0.977 50 G CA -0.141 44.949 45.100 -0.017 0.000 0.641 50 G HN 0.890 nan 8.290 nan 0.000 0.533 51 G N -1.064 107.697 108.800 -0.065 0.000 2.636 51 G HA2 0.573 4.533 3.960 0.000 0.000 0.246 51 G HA3 0.573 4.533 3.960 0.000 0.000 0.246 51 G C 1.134 175.933 174.900 -0.168 0.000 1.216 51 G CA 0.945 45.969 45.100 -0.126 0.000 0.854 51 G HN 1.465 nan 8.290 nan 0.000 0.572 52 V N -3.220 116.555 119.914 -0.230 0.000 3.382 52 V HA 0.674 4.794 4.120 0.000 0.000 0.296 52 V C 0.789 176.700 176.094 -0.305 0.000 1.529 52 V CA 0.514 62.708 62.300 -0.177 0.000 1.048 52 V CB -0.256 31.525 31.823 -0.071 0.000 0.878 52 V HN 1.067 nan 8.190 nan 0.000 0.442 53 A N 0.236 122.743 122.820 -0.521 0.000 2.303 53 A HA 0.897 5.217 4.320 0.000 0.000 0.320 53 A C -1.171 176.029 177.584 -0.641 0.000 1.192 53 A CA -0.419 51.359 52.037 -0.432 0.000 0.821 53 A CB 0.813 19.597 19.000 -0.360 0.000 1.188 53 A HN 0.433 nan 8.150 nan 0.000 0.492 54 Y N 0.389 120.601 120.300 -0.146 0.000 2.662 54 Y HA 0.525 5.075 4.550 -0.000 0.000 0.335 54 Y C 0.944 176.783 175.900 -0.102 0.000 1.066 54 Y CA -0.611 57.413 58.100 -0.127 0.000 1.116 54 Y CB 1.635 40.025 38.460 -0.117 0.000 1.308 54 Y HN 0.722 nan 8.280 nan 0.000 0.502 55 S N -0.169 115.575 115.700 0.073 0.000 2.549 55 S HA 0.251 4.721 4.470 0.000 0.000 0.279 55 S C -0.338 174.407 174.600 0.242 0.000 1.321 55 S CA -0.896 57.297 58.200 -0.013 0.000 1.054 55 S CB 0.001 62.968 63.200 -0.389 0.000 0.899 55 S HN 0.596 nan 8.310 nan 0.000 0.497 56 c N 2.759 121.476 118.600 0.196 0.000 2.644 56 c HA 0.527 5.097 4.570 0.000 0.000 0.417 56 c C 1.965 176.285 174.090 0.383 0.000 1.304 56 c CA -0.006 56.485 56.329 0.270 0.000 2.035 56 c CB -0.281 42.300 42.510 0.117 0.000 2.673 56 c HN 1.087 nan 8.230 nan 0.000 0.602 57 A N 2.182 125.204 122.820 0.336 0.000 2.119 57 A HA -0.090 4.230 4.320 0.000 0.000 0.217 57 A C 1.843 179.405 177.584 -0.036 0.000 1.153 57 A CA 1.542 53.626 52.037 0.078 0.000 0.692 57 A CB -0.291 18.463 19.000 -0.411 0.000 0.799 57 A HN 0.957 nan 8.150 nan 0.000 0.458 58 D N -0.390 119.998 120.400 -0.020 0.000 2.349 58 D HA -0.085 4.555 4.640 0.000 0.000 0.224 58 D C 0.632 176.886 176.300 -0.077 0.000 1.029 58 D CA 0.304 54.259 54.000 -0.075 0.000 0.879 58 D CB -0.493 40.247 40.800 -0.100 0.000 0.906 58 D HN 0.511 nan 8.370 nan 0.000 0.528 59 Q N 0.895 120.640 119.800 -0.092 0.000 3.122 59 Q HA 0.196 4.536 4.340 0.000 0.000 0.360 59 Q C -0.321 175.721 176.000 0.070 0.000 1.300 59 Q CA -0.101 55.423 55.803 -0.465 0.000 0.982 59 Q CB 0.202 28.623 28.738 -0.528 0.000 1.534 59 Q HN 0.299 nan 8.270 nan 0.000 0.474 60 T N -2.786 111.920 114.554 0.254 0.000 2.906 60 T HA 0.633 4.983 4.350 0.000 0.000 0.295 60 T C -2.805 172.064 174.700 0.281 0.000 1.075 60 T CA -2.422 59.817 62.100 0.232 0.000 1.005 60 T CB 2.051 70.895 68.868 -0.039 0.000 1.136 60 T HN -0.071 nan 8.240 nan 0.000 0.498 61 P HA 0.466 nan 4.420 nan 0.000 0.277 61 P C -1.287 175.749 177.300 -0.440 0.000 1.240 61 P CA -0.377 62.357 63.100 -0.609 0.000 0.798 61 P CB 0.617 31.263 31.700 -1.756 0.000 0.979 62 W N 0.178 121.088 121.300 -0.650 0.000 3.118 62 W HA 0.744 5.405 4.660 0.001 0.000 0.328 62 W C -1.841 174.620 176.519 -0.097 0.000 1.239 62 W CA -1.261 55.941 57.345 -0.238 0.000 1.176 62 W CB 0.732 30.173 29.460 -0.032 0.000 1.433 62 W HN 0.483 nan 8.180 nan 0.000 0.562 63 A N 1.827 124.805 122.820 0.263 0.000 2.331 63 A HA 0.579 4.899 4.320 0.000 0.000 0.283 63 A C 0.039 177.715 177.584 0.155 0.000 1.142 63 A CA -0.448 51.603 52.037 0.024 0.000 0.812 63 A CB 1.330 20.503 19.000 0.288 0.000 1.074 63 A HN 0.931 nan 8.150 nan 0.000 0.497 64 V N 2.046 121.997 119.914 0.062 0.000 2.492 64 V HA 0.068 4.188 4.120 0.000 0.000 0.241 64 V C 0.738 176.967 176.094 0.224 0.000 1.041 64 V CA 1.873 64.295 62.300 0.203 0.000 1.057 64 V CB -0.849 31.087 31.823 0.187 0.000 0.711 64 V HN 1.078 nan 8.190 nan 0.000 0.468 65 N N -2.403 116.463 118.700 0.277 0.000 3.039 65 N HA 0.193 4.933 4.740 0.000 0.000 0.257 65 N C -0.387 175.385 175.510 0.438 0.000 1.497 65 N CA -0.478 52.743 53.050 0.285 0.000 0.861 65 N CB 0.196 38.799 38.487 0.193 0.000 1.479 65 N HN -0.237 nan 8.380 nan 0.000 0.547 66 D N -0.778 119.795 120.400 0.288 0.000 2.351 66 D HA -0.072 4.568 4.640 0.000 0.000 0.216 66 D C -0.084 176.300 176.300 0.140 0.000 0.968 66 D CA 1.057 55.162 54.000 0.176 0.000 0.899 66 D CB -0.088 40.726 40.800 0.022 0.000 0.907 66 D HN 0.503 nan 8.370 nan 0.000 0.514 67 D N -1.240 119.349 120.400 0.315 0.000 2.392 67 D HA 0.039 4.679 4.640 0.000 0.000 0.206 67 D C 0.022 176.663 176.300 0.569 0.000 1.046 67 D CA 0.002 54.181 54.000 0.298 0.000 0.865 67 D CB 0.943 41.869 40.800 0.210 0.000 0.969 67 D HN 0.129 nan 8.370 nan 0.000 0.509 68 F N 0.905 121.145 119.950 0.484 0.000 2.574 68 F HA 0.529 5.056 4.527 -0.000 0.000 0.313 68 F C -1.519 174.151 175.800 -0.217 0.000 1.130 68 F CA -0.783 57.320 58.000 0.172 0.000 0.936 68 F CB 1.699 40.659 39.000 -0.066 0.000 1.219 68 F HN -0.179 nan 8.300 nan 0.000 0.445 69 A N 4.323 126.462 122.820 -1.135 0.000 2.479 69 A HA 0.851 5.171 4.320 0.000 0.000 0.296 69 A C -2.112 174.576 177.584 -1.492 0.000 1.121 69 A CA -0.486 50.748 52.037 -1.337 0.000 0.743 69 A CB 1.096 19.093 19.000 -1.671 0.000 1.323 69 A HN 0.574 nan 8.150 nan 0.000 0.415 70 F N -0.195 119.003 119.950 -1.254 0.000 2.507 70 F HA 0.809 5.336 4.527 0.000 0.000 0.327 70 F C 0.943 176.033 175.800 -1.185 0.000 1.068 70 F CA 0.441 57.670 58.000 -1.284 0.000 0.965 70 F CB 2.542 40.444 39.000 -1.829 0.000 1.192 70 F HN 1.014 nan 8.300 nan 0.000 0.476 71 G N 0.564 108.906 108.800 -0.764 0.000 2.435 71 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 71 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 71 G C -2.147 172.110 174.900 -1.071 0.000 1.240 71 G CA -0.668 43.970 45.100 -0.769 0.000 0.872 71 G HN 0.297 nan 8.290 nan 0.000 0.480 72 F N -0.192 119.727 119.950 -0.051 0.000 2.629 72 F HA 0.891 5.418 4.527 0.001 0.000 0.316 72 F C 0.408 176.240 175.800 0.053 0.000 1.081 72 F CA -0.223 57.797 58.000 0.033 0.000 0.954 72 F CB 2.536 41.581 39.000 0.074 0.000 1.337 72 F HN 0.944 nan 8.300 nan 0.000 0.474 73 A N 0.501 123.463 122.820 0.237 0.000 2.612 73 A HA 0.855 5.175 4.320 0.000 0.000 0.293 73 A C -1.818 175.811 177.584 0.074 0.000 1.075 73 A CA -0.591 51.539 52.037 0.156 0.000 0.680 73 A CB 1.026 20.064 19.000 0.065 0.000 1.279 73 A HN 1.234 nan 8.150 nan 0.000 0.411 74 A N 0.913 123.769 122.820 0.060 0.000 2.301 74 A HA 0.788 5.108 4.320 0.000 0.000 0.298 74 A C 0.368 177.754 177.584 -0.330 0.000 1.185 74 A CA 0.374 52.357 52.037 -0.091 0.000 0.830 74 A CB -0.025 18.867 19.000 -0.180 0.000 1.112 74 A HN 1.969 nan 8.150 nan 0.000 0.508 75 T N -0.920 113.300 114.554 -0.556 0.000 2.916 75 T HA 0.732 5.082 4.350 0.000 0.000 0.292 75 T C -0.381 173.654 174.700 -1.108 0.000 1.055 75 T CA -0.661 60.841 62.100 -0.997 0.000 1.009 75 T CB 1.752 69.698 68.868 -1.535 0.000 1.118 75 T HN 0.739 nan 8.240 nan 0.000 0.497 76 S N 1.269 116.403 115.700 -0.945 0.000 2.707 76 S HA 0.614 5.084 4.470 0.000 0.000 0.303 76 S C -1.060 173.133 174.600 -0.679 0.000 1.132 76 S CA -0.871 56.806 58.200 -0.871 0.000 1.046 76 S CB 0.147 63.167 63.200 -0.299 0.000 1.004 76 S HN 0.635 nan 8.310 nan 0.000 0.483 77 I N 4.049 124.206 120.570 -0.689 0.000 2.355 77 I HA 0.399 4.569 4.170 0.000 0.000 0.288 77 I C 0.745 176.953 176.117 0.151 0.000 0.999 77 I CA -0.805 60.426 61.300 -0.114 0.000 1.163 77 I CB 0.777 38.829 38.000 0.087 0.000 1.316 77 I HN 0.752 nan 8.210 nan 0.000 0.454 78 A N 4.461 127.369 122.820 0.147 0.000 2.548 78 A HA 0.442 4.762 4.320 0.000 0.000 0.247 78 A C 1.308 179.000 177.584 0.181 0.000 1.067 78 A CA 0.882 53.011 52.037 0.154 0.000 0.757 78 A CB -0.333 18.744 19.000 0.128 0.000 0.996 78 A HN 1.413 nan 8.150 nan 0.000 0.504 79 G N 1.074 109.977 108.800 0.171 0.000 2.176 79 G HA2 -0.168 3.792 3.960 0.000 0.000 0.253 79 G HA3 -0.168 3.792 3.960 0.000 0.000 0.253 79 G C 0.552 175.557 174.900 0.174 0.000 0.979 79 G CA 0.796 45.986 45.100 0.150 0.000 0.641 79 G HN 1.551 nan 8.290 nan 0.000 0.530 80 S N -0.252 115.604 115.700 0.261 0.000 2.855 80 S HA 0.827 5.297 4.470 0.000 0.000 0.308 80 S C -0.162 174.553 174.600 0.191 0.000 1.077 80 S CA 0.601 58.959 58.200 0.264 0.000 0.896 80 S CB 1.263 64.704 63.200 0.401 0.000 1.339 80 S HN 1.375 nan 8.310 nan 0.000 0.602 81 N N -0.556 118.046 118.700 -0.163 0.000 3.179 81 N HA 0.283 5.023 4.740 0.000 0.000 0.250 81 N C -0.229 174.372 175.510 -1.515 0.000 1.507 81 N CA -0.645 51.940 53.050 -0.775 0.000 0.883 81 N CB -0.102 38.179 38.487 -0.344 0.000 1.435 81 N HN 0.498 nan 8.380 nan 0.000 0.532 82 E N -0.395 118.934 120.200 -1.451 0.000 2.118 82 E HA -0.189 4.161 4.350 0.000 0.000 0.195 82 E C 1.532 177.764 176.600 -0.613 0.000 0.992 82 E CA 1.749 57.425 56.400 -1.207 0.000 0.804 82 E CB -0.278 29.084 29.700 -0.562 0.000 0.741 82 E HN 0.620 nan 8.360 nan 0.000 0.458 83 A N 0.722 123.305 122.820 -0.394 0.000 2.024 83 A HA -0.110 4.210 4.320 0.000 0.000 0.220 83 A C 2.271 179.774 177.584 -0.134 0.000 1.164 83 A CA 1.716 53.634 52.037 -0.199 0.000 0.643 83 A CB -0.595 18.322 19.000 -0.139 0.000 0.806 83 A HN 0.367 nan 8.150 nan 0.000 0.451 84 G N -1.620 107.084 108.800 -0.160 0.000 2.545 84 G HA2 0.065 4.025 3.960 0.000 0.000 0.212 84 G HA3 0.065 4.025 3.960 0.000 0.000 0.212 84 G C 1.205 176.189 174.900 0.139 0.000 1.144 84 G CA 0.820 45.929 45.100 0.016 0.000 0.813 84 G HN 0.875 nan 8.290 nan 0.000 0.531 85 W N -0.306 121.047 121.300 0.088 0.000 2.993 85 W HA 0.510 5.170 4.660 -0.000 0.000 0.290 85 W C 0.180 176.751 176.519 0.086 0.000 1.203 85 W CA -1.784 55.638 57.345 0.127 0.000 1.582 85 W CB -0.708 28.816 29.460 0.106 0.000 1.033 85 W HN -0.124 nan 8.180 nan 0.000 0.594 86 c N 2.854 121.544 118.600 0.149 0.000 2.638 86 c HA 0.089 4.659 4.570 0.000 0.000 0.410 86 c C 1.597 175.765 174.090 0.129 0.000 1.404 86 c CA 0.880 57.307 56.329 0.164 0.000 1.651 86 c CB -1.538 40.990 42.510 0.029 0.000 2.495 86 c HN 0.723 nan 8.230 nan 0.000 0.606 87 c N 2.067 120.757 118.600 0.149 0.000 4.784 87 c HA -0.190 4.380 4.570 0.000 0.000 0.261 87 c C 1.209 175.338 174.090 0.065 0.000 1.492 87 c CA 0.453 56.842 56.329 0.099 0.000 1.622 87 c CB -2.766 39.772 42.510 0.046 0.000 1.855 87 c HN 1.162 nan 8.230 nan 0.000 0.662 88 A N -0.876 121.989 122.820 0.074 0.000 2.351 88 A HA 0.552 4.872 4.320 0.000 0.000 0.257 88 A C 0.315 177.775 177.584 -0.207 0.000 1.087 88 A CA 0.547 52.516 52.037 -0.114 0.000 0.798 88 A CB 0.295 19.209 19.000 -0.142 0.000 1.033 88 A HN 0.867 nan 8.150 nan 0.000 0.488 89 c N -0.058 118.289 118.600 -0.421 0.000 2.454 89 c HA 0.789 5.359 4.570 0.000 0.000 0.336 89 c C -0.996 172.710 174.090 -0.639 0.000 1.189 89 c CA -0.343 55.791 56.329 -0.323 0.000 1.877 89 c CB 0.210 42.644 42.510 -0.127 0.000 2.348 89 c HN 0.730 nan 8.230 nan 0.000 0.508 90 Y N 0.228 120.564 120.300 0.059 0.000 2.457 90 Y HA 0.412 4.962 4.550 -0.000 0.000 0.343 90 Y C -0.075 175.818 175.900 -0.011 0.000 0.994 90 Y CA -0.577 57.579 58.100 0.093 0.000 1.031 90 Y CB 1.054 39.647 38.460 0.222 0.000 1.246 90 Y HN 0.631 nan 8.280 nan 0.000 0.449 91 E N 4.686 124.961 120.200 0.125 0.000 2.115 91 E HA 0.426 4.776 4.350 0.000 0.000 0.282 91 E C -1.452 175.120 176.600 -0.046 0.000 0.987 91 E CA -0.340 56.068 56.400 0.013 0.000 0.797 91 E CB 0.613 30.346 29.700 0.056 0.000 1.086 91 E HN 0.652 nan 8.360 nan 0.000 0.397 92 L N 3.621 124.691 121.223 -0.254 0.000 2.307 92 L HA 0.408 4.748 4.340 0.000 0.000 0.282 92 L C 0.044 176.688 176.870 -0.377 0.000 1.051 92 L CA -0.741 53.843 54.840 -0.427 0.000 0.804 92 L CB 1.717 43.202 42.059 -0.956 0.000 1.197 92 L HN 0.469 nan 8.230 nan 0.000 0.431 93 T N 2.382 116.799 114.554 -0.228 0.000 2.791 93 T HA 0.478 4.828 4.350 0.000 0.000 0.288 93 T C -0.318 174.322 174.700 -0.099 0.000 0.999 93 T CA -0.348 61.676 62.100 -0.127 0.000 0.952 93 T CB 0.491 69.357 68.868 -0.003 0.000 0.938 93 T HN 0.078 nan 8.240 nan 0.000 0.444 94 F N 2.509 122.540 119.950 0.134 0.000 2.418 94 F HA 0.323 4.850 4.527 0.000 0.000 0.341 94 F C 1.941 177.788 175.800 0.077 0.000 1.120 94 F CA -0.359 57.726 58.000 0.143 0.000 1.232 94 F CB 0.994 40.062 39.000 0.114 0.000 1.175 94 F HN 0.590 nan 8.300 nan 0.000 0.569 95 T N -2.731 111.978 114.554 0.258 0.000 3.111 95 T HA 0.327 4.677 4.350 0.000 0.000 0.284 95 T C 0.003 174.748 174.700 0.075 0.000 0.983 95 T CA 0.236 62.407 62.100 0.117 0.000 0.900 95 T CB -0.349 68.558 68.868 0.065 0.000 1.132 95 T HN 0.561 nan 8.240 nan 0.000 0.531 96 S N -0.542 115.211 115.700 0.087 0.000 2.638 96 S HA 0.799 5.269 4.470 0.000 0.000 0.274 96 S C 0.344 174.915 174.600 -0.048 0.000 1.157 96 S CA -0.148 58.060 58.200 0.014 0.000 0.826 96 S CB 1.281 64.487 63.200 0.011 0.000 1.139 96 S HN 1.572 nan 8.310 nan 0.000 0.474 97 G N 1.345 110.092 108.800 -0.088 0.000 2.750 97 G HA2 -0.097 3.863 3.960 0.000 0.000 0.228 97 G HA3 -0.097 3.863 3.960 0.000 0.000 0.228 97 G C -2.164 172.619 174.900 -0.195 0.000 1.367 97 G CA -0.128 44.875 45.100 -0.162 0.000 0.871 97 G HN 0.842 nan 8.290 nan 0.000 0.560 98 P HA 0.138 nan 4.420 nan 0.000 0.245 98 P C 1.293 178.393 177.300 -0.334 0.000 1.212 98 P CA 1.581 64.520 63.100 -0.268 0.000 0.774 98 P CB -0.215 31.316 31.700 -0.281 0.000 0.999 99 V N -4.740 114.944 119.914 -0.383 0.000 3.427 99 V HA 0.544 4.665 4.120 0.000 0.000 0.305 99 V C 0.920 176.939 176.094 -0.126 0.000 1.412 99 V CA -0.718 61.347 62.300 -0.392 0.000 1.086 99 V CB -0.966 30.464 31.823 -0.655 0.000 0.964 99 V HN 0.010 nan 8.190 nan 0.000 0.439 100 A N 1.288 124.061 122.820 -0.078 0.000 2.566 100 A HA 0.447 4.767 4.320 0.000 0.000 0.245 100 A C 1.732 179.337 177.584 0.035 0.000 1.056 100 A CA 1.198 53.251 52.037 0.026 0.000 0.757 100 A CB -0.818 18.176 19.000 -0.009 0.000 0.979 100 A HN 1.978 nan 8.150 nan 0.000 0.508 101 G N 2.086 110.943 108.800 0.095 0.000 2.258 101 G HA2 -0.233 3.727 3.960 0.000 0.000 0.233 101 G HA3 -0.233 3.727 3.960 0.000 0.000 0.233 101 G C 0.426 175.389 174.900 0.105 0.000 1.006 101 G CA 0.513 45.657 45.100 0.073 0.000 0.620 101 G HN 0.867 nan 8.290 nan 0.000 0.511 102 K N 1.041 121.524 120.400 0.139 0.000 2.258 102 K HA 0.490 4.810 4.320 0.000 0.000 0.264 102 K C 0.247 177.042 176.600 0.325 0.000 1.007 102 K CA 0.179 56.596 56.287 0.216 0.000 0.941 102 K CB 0.642 33.175 32.500 0.055 0.000 0.966 102 K HN 0.210 nan 8.250 nan 0.000 0.480 103 K N 1.813 122.399 120.400 0.311 0.000 2.203 103 K HA 0.463 4.783 4.320 0.000 0.000 0.251 103 K C -0.645 175.883 176.600 -0.120 0.000 0.944 103 K CA -0.690 55.651 56.287 0.090 0.000 0.829 103 K CB 1.830 34.407 32.500 0.128 0.000 1.125 103 K HN 0.474 nan 8.250 nan 0.000 0.430 104 M N 2.390 121.773 119.600 -0.361 0.000 2.271 104 M HA 0.248 4.728 4.480 0.000 0.000 0.285 104 M C -1.829 174.135 176.300 -0.561 0.000 1.059 104 M CA -0.841 54.098 55.300 -0.602 0.000 0.940 104 M CB 1.837 34.296 32.600 -0.235 0.000 1.636 104 M HN 0.294 nan 8.290 nan 0.000 0.460 105 V N 5.633 125.152 119.914 -0.657 0.000 2.370 105 V HA 0.587 4.707 4.120 0.000 0.000 0.279 105 V C -0.264 175.698 176.094 -0.221 0.000 1.029 105 V CA -0.587 61.556 62.300 -0.263 0.000 0.870 105 V CB 1.230 33.051 31.823 -0.003 0.000 0.984 105 V HN 0.674 nan 8.190 nan 0.000 0.451 106 V N 2.787 122.613 119.914 -0.147 0.000 2.864 106 V HA 0.694 4.814 4.120 0.000 0.000 0.314 106 V C -0.641 175.433 176.094 -0.033 0.000 1.073 106 V CA -0.789 61.410 62.300 -0.168 0.000 0.956 106 V CB 1.862 33.635 31.823 -0.085 0.000 1.023 106 V HN 0.863 nan 8.190 nan 0.000 0.435 107 Q N 1.806 121.547 119.800 -0.098 0.000 2.293 107 Q HA 0.500 4.840 4.340 0.000 0.000 0.261 107 Q C -0.287 175.837 176.000 0.206 0.000 0.960 107 Q CA -0.358 55.498 55.803 0.088 0.000 0.882 107 Q CB 1.830 30.663 28.738 0.159 0.000 1.275 107 Q HN 1.097 nan 8.270 nan 0.000 0.445 108 S N 1.975 117.805 115.700 0.217 0.000 2.481 108 S HA 0.132 4.602 4.470 0.000 0.000 0.276 108 S C 0.647 175.373 174.600 0.209 0.000 1.247 108 S CA 0.270 58.568 58.200 0.163 0.000 1.053 108 S CB 0.422 63.729 63.200 0.177 0.000 0.925 108 S HN 0.771 nan 8.310 nan 0.000 0.491 109 T N 1.078 115.746 114.554 0.190 0.000 3.043 109 T HA 0.405 4.755 4.350 0.000 0.000 0.272 109 T C 0.486 175.274 174.700 0.147 0.000 0.990 109 T CA -0.169 62.028 62.100 0.162 0.000 0.897 109 T CB 0.163 69.106 68.868 0.126 0.000 1.111 109 T HN 0.439 nan 8.240 nan 0.000 0.529 110 S N -0.847 114.952 115.700 0.164 0.000 2.703 110 S HA 0.677 5.147 4.470 0.000 0.000 0.273 110 S C -1.414 173.290 174.600 0.174 0.000 1.178 110 S CA -0.481 57.822 58.200 0.172 0.000 0.838 110 S CB 1.468 64.754 63.200 0.143 0.000 1.178 110 S HN 0.319 nan 8.310 nan 0.000 0.494 119 N N 2.656 121.408 118.700 0.086 0.000 2.415 119 N HA 0.350 5.090 4.740 0.000 0.000 0.246 119 N C -1.082 174.484 175.510 0.094 0.000 1.078 119 N CA -0.010 53.092 53.050 0.086 0.000 0.942 119 N CB 0.184 38.792 38.487 0.201 0.000 1.140 119 N HN 0.655 nan 8.380 nan 0.000 0.501 120 H N 2.369 121.454 119.070 0.026 0.000 2.759 120 H HA 0.367 4.923 4.556 0.000 0.000 0.354 120 H C -1.363 174.048 175.328 0.138 0.000 1.074 120 H CA -0.496 55.619 56.048 0.112 0.000 1.226 120 H CB 0.861 30.619 29.762 -0.006 0.000 1.648 120 H HN 0.204 nan 8.280 nan 0.000 0.529 121 F N 2.649 122.427 119.950 -0.287 0.000 2.449 121 F HA 0.164 4.691 4.527 0.000 0.000 0.342 121 F C 0.224 175.997 175.800 -0.045 0.000 1.127 121 F CA -0.919 56.969 58.000 -0.187 0.000 0.975 121 F CB 1.544 40.332 39.000 -0.354 0.000 1.146 121 F HN 0.426 nan 8.300 nan 0.000 0.444 122 D N 4.744 125.250 120.400 0.177 0.000 2.454 122 D HA 0.297 4.937 4.640 0.000 0.000 0.225 122 D C -0.490 175.993 176.300 0.305 0.000 1.081 122 D CA -0.208 53.931 54.000 0.231 0.000 0.864 122 D CB 0.664 41.485 40.800 0.035 0.000 1.040 122 D HN 0.401 nan 8.370 nan 0.000 0.517 123 L N 3.177 124.581 121.223 0.302 0.000 2.410 123 L HA 0.151 4.491 4.340 0.000 0.000 0.273 123 L C 0.625 177.679 176.870 0.307 0.000 1.152 123 L CA -0.471 54.511 54.840 0.237 0.000 0.855 123 L CB 0.222 42.354 42.059 0.122 0.000 1.129 123 L HN 0.224 nan 8.230 nan 0.000 0.463 124 N N 4.851 123.703 118.700 0.253 0.000 2.427 124 N HA 0.310 5.050 4.740 0.000 0.000 0.269 124 N C -0.705 174.945 175.510 0.233 0.000 1.235 124 N CA 0.490 53.677 53.050 0.229 0.000 0.934 124 N CB 0.226 38.905 38.487 0.320 0.000 1.121 124 N HN 0.391 nan 8.380 nan 0.000 0.480 125 I N 3.420 124.161 120.570 0.284 0.000 2.560 125 I HA 0.231 4.401 4.170 0.000 0.000 0.283 125 I C -2.502 173.733 176.117 0.197 0.000 1.115 125 I CA -2.058 59.350 61.300 0.180 0.000 1.066 125 I CB 2.576 40.681 38.000 0.175 0.000 1.221 125 I HN 0.132 nan 8.210 nan 0.000 0.450 126 P HA 0.079 nan 4.420 nan 0.000 0.261 126 P C 0.947 178.364 177.300 0.195 0.000 1.183 126 P CA 0.941 63.994 63.100 -0.078 0.000 0.761 126 P CB 0.591 32.061 31.700 -0.384 0.000 0.785 127 G N 2.782 111.845 108.800 0.439 0.000 2.175 127 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 127 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 127 G C 1.209 176.287 174.900 0.296 0.000 0.982 127 G CA 0.139 45.506 45.100 0.446 0.000 0.641 127 G HN 0.720 nan 8.290 nan 0.000 0.527 128 G N -0.066 108.899 108.800 0.276 0.000 2.484 128 G HA2 0.533 4.493 3.960 0.000 0.000 0.218 128 G HA3 0.533 4.493 3.960 0.000 0.000 0.218 128 G C 1.145 176.202 174.900 0.262 0.000 1.130 128 G CA 1.595 46.848 45.100 0.256 0.000 0.784 128 G HN 2.095 nan 8.290 nan 0.000 0.543 129 G N -1.573 107.389 108.800 0.271 0.000 2.653 129 G HA2 0.224 4.184 3.960 0.000 0.000 0.656 129 G HA3 0.224 4.184 3.960 0.000 0.000 0.656 129 G C 0.327 175.348 174.900 0.202 0.000 1.419 129 G CA 0.073 45.298 45.100 0.208 0.000 0.862 129 G HN 1.053 nan 8.290 nan 0.000 0.639 130 V N 0.939 120.918 119.914 0.108 0.000 3.406 130 V HA 0.552 4.672 4.120 0.000 0.000 0.263 130 V C 2.051 178.140 176.094 -0.010 0.000 1.172 130 V CA 1.645 63.998 62.300 0.087 0.000 1.140 130 V CB -0.742 31.110 31.823 0.048 0.000 0.784 130 V HN 2.894 nan 8.190 nan 0.000 0.467 131 G N 1.064 109.759 108.800 -0.176 0.000 2.578 131 G HA2 -0.346 3.614 3.960 0.000 0.000 0.275 131 G HA3 -0.346 3.614 3.960 0.000 0.000 0.275 131 G C 0.556 175.211 174.900 -0.408 0.000 1.271 131 G CA 0.431 45.324 45.100 -0.345 0.000 0.941 131 G HN 0.556 nan 8.290 nan 0.000 0.564 132 I N -0.290 120.118 120.570 -0.270 0.000 2.394 132 I HA 0.110 4.280 4.170 0.000 0.000 0.251 132 I C 2.491 178.503 176.117 -0.174 0.000 1.136 132 I CA 1.135 62.296 61.300 -0.232 0.000 1.425 132 I CB -0.919 36.916 38.000 -0.276 0.000 1.079 132 I HN 0.420 nan 8.210 nan 0.000 0.425 133 F N 0.876 120.835 119.950 0.015 0.000 2.234 133 F HA 0.039 4.566 4.527 0.000 0.000 0.296 133 F C 0.943 176.741 175.800 -0.003 0.000 1.089 133 F CA 0.472 58.480 58.000 0.015 0.000 1.343 133 F CB -1.215 37.803 39.000 0.030 0.000 1.040 133 F HN 0.070 nan 8.300 nan 0.000 0.498 134 D N 0.452 120.942 120.400 0.149 0.000 2.980 134 D HA -0.168 4.473 4.640 0.000 0.000 0.218 134 D C 1.306 177.640 176.300 0.057 0.000 1.225 134 D CA 0.715 54.753 54.000 0.063 0.000 0.804 134 D CB -0.846 39.957 40.800 0.004 0.000 0.906 134 D HN 0.446 nan 8.370 nan 0.000 0.396 135 G N 0.654 109.496 108.800 0.070 0.000 2.712 135 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 135 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 135 G C 1.783 176.651 174.900 -0.053 0.000 1.142 135 G CA 0.678 45.823 45.100 0.075 0.000 0.789 135 G HN 0.592 nan 8.290 nan 0.000 0.535 136 c N 0.256 118.761 118.600 -0.159 0.000 2.446 136 c HA 0.039 4.609 4.570 0.000 0.000 0.279 136 c C 3.080 176.798 174.090 -0.620 0.000 1.366 136 c CA 1.197 57.217 56.329 -0.516 0.000 1.763 136 c CB -0.766 41.592 42.510 -0.253 0.000 1.929 136 c HN 0.403 nan 8.230 nan 0.000 0.509 137 T N 2.168 116.557 114.554 -0.276 0.000 2.701 137 T HA -0.086 4.264 4.350 0.000 0.000 0.263 137 T C -0.277 174.304 174.700 -0.198 0.000 1.040 137 T CA 1.823 63.806 62.100 -0.194 0.000 1.147 137 T CB -1.301 67.516 68.868 -0.085 0.000 0.865 137 T HN 0.412 nan 8.240 nan 0.000 0.426 138 P HA -0.086 nan 4.420 nan 0.000 0.218 138 P C 1.535 178.708 177.300 -0.211 0.000 1.149 138 P CA 1.179 64.231 63.100 -0.080 0.000 0.817 138 P CB -0.057 31.680 31.700 0.062 0.000 0.785 139 Q N -0.512 118.972 119.800 -0.526 0.000 1.993 139 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 139 Q C 0.852 176.526 176.000 -0.543 0.000 0.984 139 Q CA 1.695 56.913 55.803 -0.975 0.000 0.837 139 Q CB -0.078 27.808 28.738 -1.419 0.000 0.902 139 Q HN 0.340 nan 8.270 nan 0.000 0.423 140 F N -4.414 115.385 119.950 -0.251 0.000 2.944 140 F HA 0.592 5.119 4.527 -0.000 0.000 0.332 140 F C 0.464 176.204 175.800 -0.101 0.000 1.215 140 F CA -0.103 57.796 58.000 -0.169 0.000 1.079 140 F CB 0.491 39.394 39.000 -0.163 0.000 1.272 140 F HN 0.130 nan 8.300 nan 0.000 0.509 141 G N -0.348 108.425 108.800 -0.046 0.000 2.179 141 G HA2 0.334 4.294 3.960 0.000 0.000 0.220 141 G HA3 0.334 4.294 3.960 0.000 0.000 0.220 141 G C 0.705 175.613 174.900 0.012 0.000 0.990 141 G CA 0.056 45.162 45.100 0.009 0.000 0.646 141 G HN 1.897 nan 8.290 nan 0.000 0.517 142 G N -1.185 107.602 108.800 -0.022 0.000 2.640 142 G HA2 0.313 4.273 3.960 0.000 0.000 0.686 142 G HA3 0.313 4.273 3.960 0.000 0.000 0.686 142 G C -0.533 174.452 174.900 0.142 0.000 1.229 142 G CA -0.307 44.791 45.100 -0.005 0.000 0.796 142 G HN 1.061 nan 8.290 nan 0.000 0.654 143 L N 1.861 123.127 121.223 0.071 0.000 2.360 143 L HA 0.555 4.895 4.340 0.000 0.000 0.271 143 L C -1.423 175.377 176.870 -0.116 0.000 1.057 143 L CA -1.969 52.810 54.840 -0.101 0.000 0.803 143 L CB 1.440 43.393 42.059 -0.176 0.000 1.207 143 L HN 0.447 nan 8.230 nan 0.000 0.445 144 P HA 0.375 nan 4.420 nan 0.000 0.270 144 P C -0.271 177.089 177.300 0.100 0.000 1.223 144 P CA 0.019 63.120 63.100 0.003 0.000 0.785 144 P CB 0.608 32.370 31.700 0.103 0.000 0.923 145 G N -0.227 108.647 108.800 0.123 0.000 2.515 145 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 145 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 145 G C -1.325 173.636 174.900 0.102 0.000 1.274 145 G CA -0.980 44.207 45.100 0.145 0.000 0.874 145 G HN 0.524 nan 8.290 nan 0.000 0.631 146 Q N 0.166 120.033 119.800 0.111 0.000 2.352 146 Q HA 0.175 4.515 4.340 0.000 0.000 0.260 146 Q C 1.779 177.816 176.000 0.062 0.000 0.976 146 Q CA -0.066 55.795 55.803 0.095 0.000 0.881 146 Q CB 1.372 30.183 28.738 0.122 0.000 1.235 146 Q HN 0.694 nan 8.270 nan 0.000 0.419 147 R N 2.119 122.621 120.500 0.004 0.000 2.096 147 R HA -0.170 4.170 4.340 0.000 0.000 0.240 147 R C -0.209 175.915 176.300 -0.293 0.000 1.139 147 R CA 1.519 57.520 56.100 -0.164 0.000 0.952 147 R CB 0.144 30.294 30.300 -0.250 0.000 0.854 147 R HN 0.490 nan 8.270 nan 0.000 0.436 148 Y N -0.867 119.475 120.300 0.070 0.000 2.369 148 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 148 Y C 0.979 176.932 175.900 0.087 0.000 0.961 148 Y CA 0.168 58.311 58.100 0.071 0.000 1.186 148 Y CB 1.926 40.412 38.460 0.043 0.000 1.139 148 Y HN 0.385 nan 8.280 nan 0.000 0.494 149 G N 1.124 110.058 108.800 0.223 0.000 2.278 149 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 149 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 149 G C 0.730 175.739 174.900 0.182 0.000 1.000 149 G CA -0.120 45.094 45.100 0.189 0.000 0.635 149 G HN 1.511 nan 8.290 nan 0.000 0.495 150 G N 0.562 109.465 108.800 0.173 0.000 2.564 150 G HA2 -0.014 3.946 3.960 0.000 0.000 0.273 150 G HA3 -0.014 3.946 3.960 0.000 0.000 0.273 150 G C 0.598 175.621 174.900 0.205 0.000 1.242 150 G CA 1.116 46.334 45.100 0.197 0.000 0.951 150 G HN 2.057 nan 8.290 nan 0.000 0.564 151 I N -2.423 118.299 120.570 0.253 0.000 2.886 151 I HA 0.724 4.894 4.170 0.000 0.000 0.299 151 I C 1.049 177.324 176.117 0.263 0.000 1.044 151 I CA 0.088 61.540 61.300 0.253 0.000 1.310 151 I CB 1.651 39.827 38.000 0.293 0.000 1.441 151 I HN 0.366 nan 8.210 nan 0.000 0.578 152 S N 1.091 116.930 115.700 0.231 0.000 2.575 152 S HA 0.215 4.685 4.470 0.000 0.000 0.230 152 S C 0.405 175.158 174.600 0.254 0.000 1.062 152 S CA -0.162 58.176 58.200 0.231 0.000 0.913 152 S CB 0.317 63.602 63.200 0.142 0.000 0.837 152 S HN 0.750 nan 8.310 nan 0.000 0.487 153 S N 0.700 116.451 115.700 0.085 0.000 2.526 153 S HA 0.430 4.900 4.470 0.000 0.000 0.293 153 S C 0.560 174.766 174.600 -0.656 0.000 1.092 153 S CA -0.793 57.287 58.200 -0.200 0.000 0.980 153 S CB 2.454 65.590 63.200 -0.107 0.000 1.048 153 S HN 0.264 nan 8.310 nan 0.000 0.483 154 R N 2.342 122.091 120.500 -1.252 0.000 2.119 154 R HA -0.224 4.116 4.340 0.000 0.000 0.246 154 R C 1.796 177.840 176.300 -0.426 0.000 1.146 154 R CA 2.499 57.847 56.100 -1.254 0.000 0.962 154 R CB -0.499 29.353 30.300 -0.748 0.000 0.863 154 R HN 0.817 nan 8.270 nan 0.000 0.442 155 N N 0.254 118.806 118.700 -0.247 0.000 2.348 155 N HA -0.189 4.551 4.740 0.000 0.000 0.185 155 N C 0.944 176.416 175.510 -0.063 0.000 1.019 155 N CA 1.671 54.669 53.050 -0.086 0.000 0.880 155 N CB -0.252 38.200 38.487 -0.058 0.000 0.965 155 N HN 0.452 nan 8.380 nan 0.000 0.437 156 E N -0.449 119.694 120.200 -0.095 0.000 2.268 156 E HA -0.076 4.274 4.350 0.000 0.000 0.195 156 E C 1.150 177.742 176.600 -0.013 0.000 0.995 156 E CA 0.819 57.224 56.400 0.009 0.000 0.836 156 E CB -0.207 29.539 29.700 0.076 0.000 0.763 156 E HN 0.496 nan 8.360 nan 0.000 0.491 157 c N 1.504 119.926 118.600 -0.296 0.000 2.432 157 c HA -0.076 4.494 4.570 0.000 0.000 0.282 157 c C 1.868 175.769 174.090 -0.315 0.000 1.388 157 c CA 0.245 56.145 56.329 -0.714 0.000 1.777 157 c CB -0.700 41.087 42.510 -1.205 0.000 1.882 157 c HN 0.425 nan 8.230 nan 0.000 0.520 158 D N 0.901 121.269 120.400 -0.054 0.000 2.182 158 D HA -0.116 4.524 4.640 0.000 0.000 0.201 158 D C 2.096 178.445 176.300 0.083 0.000 0.986 158 D CA 1.055 55.101 54.000 0.076 0.000 0.847 158 D CB -0.396 40.459 40.800 0.091 0.000 0.942 158 D HN 0.567 nan 8.370 nan 0.000 0.467 159 R N -0.563 120.015 120.500 0.130 0.000 2.310 159 R HA 0.102 4.442 4.340 0.000 0.000 0.202 159 R C 0.172 176.552 176.300 0.133 0.000 0.933 159 R CA -0.307 55.863 56.100 0.117 0.000 1.054 159 R CB 0.073 30.431 30.300 0.097 0.000 0.985 159 R HN 0.060 nan 8.270 nan 0.000 0.489 160 F N 2.195 122.068 119.950 -0.128 0.000 2.450 160 F HA 0.177 4.704 4.527 0.000 0.000 0.339 160 F C -1.563 174.101 175.800 -0.226 0.000 1.146 160 F CA -2.781 55.109 58.000 -0.183 0.000 1.267 160 F CB -0.137 38.724 39.000 -0.231 0.000 1.178 160 F HN -0.208 nan 8.300 nan 0.000 0.585 161 P HA -0.045 nan 4.420 nan 0.000 0.264 161 P C 0.321 177.488 177.300 -0.222 0.000 1.183 161 P CA 0.315 63.247 63.100 -0.280 0.000 0.763 161 P CB 0.541 31.957 31.700 -0.473 0.000 0.807 162 D N 2.685 122.976 120.400 -0.183 0.000 2.149 162 D HA -0.184 4.456 4.640 0.000 0.000 0.198 162 D C 1.868 178.028 176.300 -0.233 0.000 0.990 162 D CA 1.853 55.762 54.000 -0.151 0.000 0.839 162 D CB -0.421 40.316 40.800 -0.106 0.000 0.948 162 D HN 0.391 nan 8.370 nan 0.000 0.460 163 A N 0.281 122.862 122.820 -0.398 0.000 2.019 163 A HA -0.094 4.226 4.320 0.000 0.000 0.219 163 A C 2.219 179.510 177.584 -0.489 0.000 1.164 163 A CA 0.818 52.548 52.037 -0.512 0.000 0.644 163 A CB -0.454 18.019 19.000 -0.878 0.000 0.805 163 A HN 0.248 nan 8.150 nan 0.000 0.449 164 L N -1.618 119.325 121.223 -0.467 0.000 2.585 164 L HA 0.065 4.405 4.340 0.000 0.000 0.226 164 L C 2.079 178.792 176.870 -0.262 0.000 1.113 164 L CA 0.165 54.768 54.840 -0.394 0.000 0.876 164 L CB -0.080 41.770 42.059 -0.348 0.000 1.072 164 L HN 0.302 nan 8.230 nan 0.000 0.468 165 K N 0.703 120.980 120.400 -0.205 0.000 2.025 165 K HA -0.118 4.202 4.320 0.000 0.000 0.207 165 K C -0.498 176.041 176.600 -0.102 0.000 1.049 165 K CA 1.239 57.393 56.287 -0.222 0.000 0.933 165 K CB -0.946 31.515 32.500 -0.065 0.000 0.714 165 K HN 0.199 nan 8.250 nan 0.000 0.438 166 P HA -0.175 nan 4.420 nan 0.000 0.216 166 P C 1.285 178.657 177.300 0.119 0.000 1.153 166 P CA 1.725 64.895 63.100 0.116 0.000 0.858 166 P CB -0.209 31.511 31.700 0.034 0.000 0.789 167 G N -1.177 107.605 108.800 -0.029 0.000 2.408 167 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 167 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 167 G C 1.826 176.734 174.900 0.013 0.000 1.150 167 G CA 0.797 45.876 45.100 -0.035 0.000 0.776 167 G HN 0.315 nan 8.290 nan 0.000 0.542 168 c N -0.192 118.309 118.600 -0.165 0.000 2.436 168 c HA -0.049 4.521 4.570 0.000 0.000 0.277 168 c C 2.503 176.576 174.090 -0.029 0.000 1.241 168 c CA 1.018 57.178 56.329 -0.282 0.000 1.721 168 c CB -1.035 40.978 42.510 -0.829 0.000 2.043 168 c HN 0.537 nan 8.230 nan 0.000 0.472 169 Y N -0.958 119.408 120.300 0.110 0.000 2.293 169 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 169 Y C 2.242 178.325 175.900 0.305 0.000 1.137 169 Y CA 1.673 59.909 58.100 0.227 0.000 1.202 169 Y CB -1.074 37.460 38.460 0.124 0.000 0.990 169 Y HN 0.641 nan 8.280 nan 0.000 0.537 170 W N 1.504 122.947 121.300 0.239 0.000 2.331 170 W HA -0.264 4.396 4.660 -0.000 0.000 0.291 170 W C 2.641 179.280 176.519 0.200 0.000 1.214 170 W CA 2.323 59.794 57.345 0.210 0.000 1.228 170 W CB -0.249 29.283 29.460 0.120 0.000 1.135 170 W HN -0.057 nan 8.180 nan 0.000 0.537 171 R N -0.645 119.996 120.500 0.237 0.000 2.096 171 R HA -0.180 4.160 4.340 0.000 0.000 0.235 171 R C 1.859 177.981 176.300 -0.296 0.000 1.127 171 R CA 1.917 57.972 56.100 -0.075 0.000 0.968 171 R CB -0.745 29.415 30.300 -0.232 0.000 0.861 171 R HN 0.289 nan 8.270 nan 0.000 0.440 172 F N 0.110 120.105 119.950 0.075 0.000 2.530 172 F HA 0.088 4.615 4.527 0.000 0.000 0.292 172 F C 1.725 177.512 175.800 -0.022 0.000 1.109 172 F CA 0.233 58.248 58.000 0.026 0.000 1.450 172 F CB 0.021 39.058 39.000 0.061 0.000 1.114 172 F HN -0.020 nan 8.300 nan 0.000 0.560 173 D N -0.749 119.744 120.400 0.155 0.000 2.296 173 D HA -0.140 4.500 4.640 0.000 0.000 0.248 173 D C 1.826 178.104 176.300 -0.036 0.000 1.162 173 D CA 0.667 54.716 54.000 0.081 0.000 0.956 173 D CB -1.165 39.724 40.800 0.148 0.000 1.011 173 D HN 0.200 nan 8.370 nan 0.000 0.404 174 W N 0.479 121.610 121.300 -0.283 0.000 2.358 174 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 174 W C 1.925 178.183 176.519 -0.435 0.000 1.208 174 W CA 1.091 58.222 57.345 -0.355 0.000 1.274 174 W CB -0.299 28.892 29.460 -0.449 0.000 1.138 174 W HN -0.060 nan 8.180 nan 0.000 0.515 175 F N 1.551 121.114 119.950 -0.644 0.000 2.780 175 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 175 F C 1.246 176.744 175.800 -0.505 0.000 1.146 175 F CA 1.008 58.596 58.000 -0.687 0.000 1.428 175 F CB -0.436 37.968 39.000 -0.993 0.000 1.115 175 F HN -0.160 nan 8.300 nan 0.000 0.583 176 K N 0.976 121.170 120.400 -0.344 0.000 3.069 176 K HA -0.354 3.966 4.320 0.000 0.000 0.267 176 K C 0.310 176.737 176.600 -0.288 0.000 1.082 176 K CA 0.793 56.902 56.287 -0.297 0.000 0.782 176 K CB -2.129 30.151 32.500 -0.367 0.000 1.230 176 K HN 0.443 nan 8.250 nan 0.000 0.488 177 N N -1.353 117.180 118.700 -0.279 0.000 2.708 177 N HA -0.218 4.522 4.740 0.000 0.000 0.249 177 N C -0.211 175.102 175.510 -0.328 0.000 1.097 177 N CA 1.081 53.971 53.050 -0.266 0.000 0.710 177 N CB -0.755 37.703 38.487 -0.047 0.000 1.032 177 N HN 0.567 nan 8.380 nan 0.000 0.551 178 A N 0.092 122.519 122.820 -0.654 0.000 2.531 178 A HA 0.218 4.539 4.320 0.000 0.000 0.236 178 A C 0.285 177.630 177.584 -0.397 0.000 1.062 178 A CA 0.450 52.066 52.037 -0.702 0.000 0.760 178 A CB 0.247 18.457 19.000 -1.316 0.000 0.995 178 A HN 0.416 nan 8.150 nan 0.000 0.501 179 D N 1.673 121.941 120.400 -0.220 0.000 2.473 179 D HA 0.271 4.911 4.640 0.000 0.000 0.226 179 D C -0.489 175.806 176.300 -0.009 0.000 1.089 179 D CA 0.053 54.016 54.000 -0.062 0.000 0.883 179 D CB -0.372 40.408 40.800 -0.035 0.000 1.029 179 D HN 0.452 nan 8.370 nan 0.000 0.517 180 N N 2.574 121.322 118.700 0.080 0.000 2.696 180 N HA -0.117 4.623 4.740 0.000 0.000 0.256 180 N C -2.418 173.161 175.510 0.115 0.000 1.031 180 N CA 0.332 53.469 53.050 0.144 0.000 0.730 180 N CB -0.945 37.624 38.487 0.137 0.000 0.894 180 N HN 0.437 nan 8.380 nan 0.000 0.544 181 P HA 0.121 nan 4.420 nan 0.000 0.271 181 P C 0.157 177.629 177.300 0.287 0.000 1.218 181 P CA -0.169 63.001 63.100 0.117 0.000 0.780 181 P CB 0.742 32.422 31.700 -0.033 0.000 0.901 182 S N 1.830 117.641 115.700 0.185 0.000 2.632 182 S HA 0.757 5.227 4.470 0.000 0.000 0.267 182 S C -0.156 174.590 174.600 0.245 0.000 1.276 182 S CA -0.367 57.874 58.200 0.068 0.000 0.998 182 S CB 0.070 63.245 63.200 -0.042 0.000 0.953 182 S HN 0.523 nan 8.310 nan 0.000 0.547 183 F N -2.009 117.969 119.950 0.046 0.000 2.713 183 F HA 0.761 5.288 4.527 0.000 0.000 0.311 183 F C -0.614 175.169 175.800 -0.028 0.000 1.141 183 F CA -1.050 56.926 58.000 -0.040 0.000 0.939 183 F CB 0.905 39.748 39.000 -0.262 0.000 1.325 183 F HN 0.743 nan 8.300 nan 0.000 0.453 184 S N 1.191 116.984 115.700 0.155 0.000 2.638 184 S HA 0.916 5.386 4.470 0.000 0.000 0.298 184 S C -1.051 173.740 174.600 0.319 0.000 1.111 184 S CA -0.500 57.787 58.200 0.145 0.000 1.027 184 S CB 1.846 65.063 63.200 0.028 0.000 1.064 184 S HN 1.286 nan 8.310 nan 0.000 0.525 185 F N -1.158 118.825 119.950 0.055 0.000 2.662 185 F HA 0.860 5.388 4.527 0.001 0.000 0.312 185 F C -0.956 174.887 175.800 0.072 0.000 1.113 185 F CA -1.241 56.774 58.000 0.025 0.000 0.951 185 F CB 1.452 40.420 39.000 -0.052 0.000 1.344 185 F HN 0.925 nan 8.300 nan 0.000 0.462 186 R N 1.573 122.169 120.500 0.159 0.000 2.626 186 R HA 0.450 4.790 4.340 0.000 0.000 0.274 186 R C -1.650 174.799 176.300 0.248 0.000 1.031 186 R CA -0.975 55.178 56.100 0.088 0.000 0.898 186 R CB 2.076 32.399 30.300 0.038 0.000 1.222 186 R HN 0.930 nan 8.270 nan 0.000 0.455 187 Q N 2.001 121.915 119.800 0.191 0.000 2.332 187 Q HA 0.377 4.717 4.340 0.000 0.000 0.263 187 Q C -0.492 175.443 176.000 -0.107 0.000 0.979 187 Q CA -0.517 55.220 55.803 -0.109 0.000 0.885 187 Q CB 1.264 29.771 28.738 -0.385 0.000 1.218 187 Q HN 0.564 nan 8.270 nan 0.000 0.405 188 V N 0.585 120.392 119.914 -0.178 0.000 3.078 188 V HA 0.419 4.539 4.120 0.000 0.000 0.311 188 V C -0.722 175.360 176.094 -0.019 0.000 1.138 188 V CA -1.246 61.050 62.300 -0.006 0.000 1.007 188 V CB 1.651 33.497 31.823 0.039 0.000 1.045 188 V HN 0.936 nan 8.190 nan 0.000 0.432 189 Q N 0.855 120.720 119.800 0.107 0.000 2.315 189 Q HA 0.168 4.508 4.340 0.000 0.000 0.289 189 Q C -0.371 175.656 176.000 0.045 0.000 1.044 189 Q CA -0.176 55.688 55.803 0.101 0.000 0.920 189 Q CB 0.623 29.429 28.738 0.113 0.000 1.214 189 Q HN 0.970 nan 8.270 nan 0.000 0.392 190 c N 7.085 125.700 118.600 0.025 0.000 2.648 190 c HA 0.236 4.806 4.570 0.000 0.000 0.419 190 c C -1.882 172.232 174.090 0.040 0.000 1.352 190 c CA -1.229 55.112 56.329 0.020 0.000 1.816 190 c CB -0.711 41.808 42.510 0.015 0.000 2.598 190 c HN 0.714 nan 8.230 nan 0.000 0.598 191 P HA 0.144 nan 4.420 nan 0.000 0.269 191 P C 0.364 177.658 177.300 -0.010 0.000 1.215 191 P CA 0.166 63.290 63.100 0.041 0.000 0.780 191 P CB 0.499 32.241 31.700 0.070 0.000 0.898 192 A N 2.542 125.366 122.820 0.007 0.000 1.978 192 A HA -0.236 4.084 4.320 0.000 0.000 0.220 192 A C 1.840 179.418 177.584 -0.010 0.000 1.170 192 A CA 1.759 53.802 52.037 0.010 0.000 0.636 192 A CB -1.081 17.934 19.000 0.025 0.000 0.810 192 A HN 0.568 nan 8.150 nan 0.000 0.448 193 E N -0.088 120.061 120.200 -0.085 0.000 2.153 193 E HA -0.088 4.262 4.350 0.000 0.000 0.194 193 E C 1.830 178.440 176.600 0.017 0.000 0.988 193 E CA 0.968 57.323 56.400 -0.076 0.000 0.811 193 E CB -0.243 29.316 29.700 -0.234 0.000 0.746 193 E HN 0.683 nan 8.360 nan 0.000 0.466 194 L N -0.451 120.736 121.223 -0.061 0.000 2.127 194 L HA -0.064 4.276 4.340 0.000 0.000 0.203 194 L C 2.151 179.155 176.870 0.224 0.000 1.080 194 L CA 0.469 55.379 54.840 0.116 0.000 0.768 194 L CB -0.272 41.755 42.059 -0.053 0.000 0.924 194 L HN 0.040 nan 8.230 nan 0.000 0.444 195 V N 0.423 120.406 119.914 0.114 0.000 2.594 195 V HA -0.241 3.879 4.120 0.000 0.000 0.253 195 V C 2.744 178.911 176.094 0.122 0.000 1.069 195 V CA 1.564 63.928 62.300 0.107 0.000 1.082 195 V CB -0.756 31.103 31.823 0.060 0.000 0.680 195 V HN 0.450 nan 8.190 nan 0.000 0.469 196 A N 0.146 123.034 122.820 0.113 0.000 1.933 196 A HA -0.226 4.094 4.320 0.000 0.000 0.218 196 A C 2.392 180.066 177.584 0.150 0.000 1.175 196 A CA 1.841 53.944 52.037 0.109 0.000 0.628 196 A CB -0.396 18.640 19.000 0.060 0.000 0.814 196 A HN 0.529 nan 8.150 nan 0.000 0.444 197 R N -1.024 119.579 120.500 0.173 0.000 2.127 197 R HA -0.029 4.311 4.340 0.000 0.000 0.217 197 R C 2.216 178.631 176.300 0.191 0.000 1.074 197 R CA 1.636 57.823 56.100 0.145 0.000 0.991 197 R CB -0.243 30.147 30.300 0.150 0.000 0.895 197 R HN 0.713 nan 8.270 nan 0.000 0.450 198 T N -4.111 110.555 114.554 0.187 0.000 3.037 198 T HA 0.198 4.548 4.350 0.000 0.000 0.252 198 T C 1.564 176.227 174.700 -0.062 0.000 1.073 198 T CA 0.493 62.664 62.100 0.119 0.000 1.091 198 T CB 0.760 69.672 68.868 0.074 0.000 0.935 198 T HN 0.331 nan 8.240 nan 0.000 0.488 199 G N 0.576 109.377 108.800 0.003 0.000 2.189 199 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 199 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 199 G C 0.306 175.087 174.900 -0.199 0.000 0.975 199 G CA 0.095 45.091 45.100 -0.174 0.000 0.644 199 G HN 0.874 nan 8.290 nan 0.000 0.537 200 c N 1.155 119.679 118.600 -0.126 0.000 2.251 200 c HA 0.837 5.407 4.570 0.000 0.000 0.323 200 c C 0.477 174.547 174.090 -0.035 0.000 1.241 200 c CA -1.083 55.182 56.329 -0.107 0.000 1.601 200 c CB 0.289 42.746 42.510 -0.088 0.000 2.251 200 c HN 0.598 nan 8.230 nan 0.000 0.488 201 R N 4.585 125.062 120.500 -0.039 0.000 2.437 201 R HA 0.514 4.854 4.340 0.000 0.000 0.310 201 R C -0.295 176.000 176.300 -0.007 0.000 0.955 201 R CA -0.254 55.842 56.100 -0.007 0.000 0.851 201 R CB 0.489 30.788 30.300 -0.002 0.000 1.161 201 R HN 0.810 nan 8.270 nan 0.000 0.446 202 R N 3.084 123.593 120.500 0.014 0.000 2.543 202 R HA 0.107 4.447 4.340 0.000 0.000 0.277 202 R C 0.475 176.796 176.300 0.035 0.000 1.074 202 R CA -0.377 55.739 56.100 0.026 0.000 1.076 202 R CB 0.544 30.874 30.300 0.051 0.000 0.993 202 R HN 0.679 nan 8.270 nan 0.000 0.459 203 N N 1.803 120.519 118.700 0.026 0.000 2.289 203 N HA -0.156 4.584 4.740 0.000 0.000 0.184 203 N C 0.660 176.195 175.510 0.042 0.000 1.016 203 N CA 1.285 54.349 53.050 0.023 0.000 0.872 203 N CB -0.066 38.427 38.487 0.009 0.000 0.973 203 N HN 0.609 nan 8.380 nan 0.000 0.433 204 D N -0.716 119.731 120.400 0.079 0.000 2.325 204 D HA -0.002 4.638 4.640 0.000 0.000 0.225 204 D C 0.521 176.928 176.300 0.179 0.000 1.096 204 D CA -0.018 54.046 54.000 0.107 0.000 0.844 204 D CB -0.201 40.692 40.800 0.155 0.000 0.925 204 D HN -0.120 nan 8.370 nan 0.000 0.513 205 D N 0.316 120.815 120.400 0.165 0.000 2.378 205 D HA 0.006 4.646 4.640 0.000 0.000 0.222 205 D C 2.034 178.427 176.300 0.155 0.000 0.980 205 D CA 0.900 55.032 54.000 0.221 0.000 0.907 205 D CB -0.232 40.644 40.800 0.126 0.000 0.899 205 D HN 0.429 nan 8.370 nan 0.000 0.527 206 G N -0.482 108.349 108.800 0.051 0.000 2.985 206 G HA2 -0.121 3.839 3.960 0.000 0.000 0.209 206 G HA3 -0.121 3.839 3.960 0.000 0.000 0.209 206 G C 1.242 176.082 174.900 -0.100 0.000 1.165 206 G CA -0.160 44.937 45.100 -0.004 0.000 0.776 206 G HN 0.112 nan 8.290 nan 0.000 0.541 207 N N 0.026 118.575 118.700 -0.252 0.000 2.270 207 N HA 0.225 4.965 4.740 0.000 0.000 0.198 207 N C -0.878 174.057 175.510 -0.959 0.000 1.117 207 N CA 0.006 52.700 53.050 -0.593 0.000 0.845 207 N CB 0.286 38.305 38.487 -0.781 0.000 0.980 207 N HN 0.203 nan 8.380 nan 0.000 0.486 208 F N 0.560 120.516 119.950 0.010 0.000 2.588 208 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 208 F C -1.910 173.897 175.800 0.012 0.000 1.069 208 F CA -2.500 55.506 58.000 0.011 0.000 0.931 208 F CB 1.136 40.137 39.000 0.001 0.000 1.260 208 F HN -0.211 nan 8.300 nan 0.000 0.465 209 P HA 0.298 nan 4.420 nan 0.000 0.272 209 P C -0.930 176.440 177.300 0.117 0.000 1.230 209 P CA -0.312 62.859 63.100 0.120 0.000 0.788 209 P CB 0.693 32.454 31.700 0.101 0.000 0.949 210 A N 1.938 124.808 122.820 0.083 0.000 2.304 210 A HA 0.348 4.668 4.320 0.000 0.000 0.271 210 A C 0.631 178.261 177.584 0.077 0.000 1.091 210 A CA -0.597 51.487 52.037 0.077 0.000 0.812 210 A CB -0.094 18.942 19.000 0.059 0.000 1.056 210 A HN 0.383 nan 8.150 nan 0.000 0.489 211 V N 0.000 119.967 119.914 0.088 0.000 2.409 211 V HA 0.000 4.120 4.120 0.000 0.000 0.244 211 V CA 0.000 62.358 62.300 0.097 0.000 1.235 211 V CB 0.000 31.909 31.823 0.144 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556