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 2pia_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPQEDGFLR LKIASKEKIA RDIWSFELTD PQGAPLPPFE AGANLTVAVP DATA SEQUENCE NGSRRTYSLC NDSQERNRYV IAVKRDSNGR GGSISFIDDT SEGDAVEVSL DATA SEQUENCE PRNEFPLDKR AKSFILVAGG IGITPMLSMA RQLRAEGLRS FRLYYLTRDP DATA SEQUENCE EGTAFFDELT SDEWRSDVKI HHDHGDPTKA FDFWSVFEKS KPAQHVYCCG DATA SEQUENCE PQALMDTVRD MTGHWPSGTV HFESFGATNT NARENTPFTV RLSRSGTSFE DATA SEQUENCE IPANRSILEV LRDANVRVPS SCESGTCGSC KTALCSGEAD HRDMVLRDDE DATA SEQUENCE KGTQIMVCVS RAKSAELVLD L 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.621 174.700 -0.132 0.000 1.109 1 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.089 0.000 0.612 2 T N 0.306 114.781 114.554 -0.132 0.000 2.849 2 T HA 0.482 4.756 4.350 -0.127 0.000 0.284 2 T C -1.823 172.710 174.700 -0.278 0.000 1.004 2 T CA -1.752 60.243 62.100 -0.174 0.000 1.021 2 T CB 0.727 69.521 68.868 -0.123 0.000 1.013 2 T HN 0.136 nan 8.240 nan 0.000 0.527 3 P HA -0.121 nan 4.420 nan 0.000 0.216 3 P C 1.720 178.789 177.300 -0.384 0.000 1.150 3 P CA 1.035 63.650 63.100 -0.807 0.000 0.837 3 P CB 0.060 31.281 31.700 -0.799 0.000 0.786 4 Q N 0.018 119.717 119.800 -0.168 0.000 2.079 4 Q HA -0.196 4.068 4.340 -0.127 0.000 0.200 4 Q C 1.924 177.909 176.000 -0.025 0.000 0.974 4 Q CA 1.440 57.219 55.803 -0.039 0.000 0.840 4 Q CB -0.272 28.450 28.738 -0.027 0.000 0.898 4 Q HN 0.303 nan 8.270 nan 0.000 0.430 5 E N 0.264 120.429 120.200 -0.058 0.000 2.204 5 E HA -0.163 4.111 4.350 -0.127 0.000 0.195 5 E C 1.013 177.600 176.600 -0.023 0.000 0.990 5 E CA 0.927 57.304 56.400 -0.038 0.000 0.821 5 E CB 0.094 29.763 29.700 -0.051 0.000 0.750 5 E HN 0.366 nan 8.360 nan 0.000 0.477 6 D N -0.748 119.622 120.400 -0.049 0.000 2.340 6 D HA 0.038 4.602 4.640 -0.127 0.000 0.220 6 D C 1.027 177.431 176.300 0.172 0.000 1.039 6 D CA 0.724 54.736 54.000 0.020 0.000 0.866 6 D CB 0.761 41.521 40.800 -0.067 0.000 0.913 6 D HN 0.317 nan 8.370 nan 0.000 0.523 7 G N 0.460 109.356 108.800 0.159 0.000 2.157 7 G HA2 -0.263 3.621 3.960 -0.127 0.000 0.239 7 G HA3 -0.263 3.621 3.960 -0.127 0.000 0.239 7 G C 0.166 175.223 174.900 0.262 0.000 0.982 7 G CA -0.552 44.650 45.100 0.171 0.000 0.650 7 G HN 0.148 nan 8.290 nan 0.000 0.527 8 F N 0.650 120.593 119.950 -0.011 0.000 2.496 8 F HA 0.565 5.017 4.527 -0.125 0.000 0.344 8 F C 1.381 177.184 175.800 0.006 0.000 1.155 8 F CA -0.610 57.385 58.000 -0.007 0.000 1.302 8 F CB 0.516 39.505 39.000 -0.019 0.000 1.159 8 F HN -0.004 nan 8.300 nan 0.000 0.595 9 L N 2.624 123.942 121.223 0.160 0.000 2.343 9 L HA 0.471 4.735 4.340 -0.127 0.000 0.275 9 L C 0.285 177.223 176.870 0.113 0.000 1.056 9 L CA -0.942 53.961 54.840 0.104 0.000 0.804 9 L CB 1.281 43.379 42.059 0.064 0.000 1.203 9 L HN 0.469 nan 8.230 nan 0.000 0.440 10 R N 2.142 122.692 120.500 0.083 0.000 2.205 10 R HA 0.437 4.701 4.340 -0.127 0.000 0.342 10 R C -0.929 175.406 176.300 0.058 0.000 1.058 10 R CA -0.584 55.560 56.100 0.074 0.000 0.904 10 R CB 0.451 30.786 30.300 0.057 0.000 1.089 10 R HN 0.375 nan 8.270 nan 0.000 0.471 11 L N 2.811 124.075 121.223 0.068 0.000 2.397 11 L HA 0.537 4.801 4.340 -0.127 0.000 0.266 11 L C -0.314 176.596 176.870 0.066 0.000 1.040 11 L CA -0.415 54.459 54.840 0.057 0.000 0.800 11 L CB 1.088 43.189 42.059 0.070 0.000 1.324 11 L HN 0.469 nan 8.230 nan 0.000 0.469 12 K N 0.296 120.734 120.400 0.064 0.000 2.378 12 K HA 0.528 4.772 4.320 -0.127 0.000 0.252 12 K C -1.218 175.439 176.600 0.094 0.000 0.931 12 K CA -0.472 55.856 56.287 0.070 0.000 0.794 12 K CB 1.202 33.731 32.500 0.048 0.000 1.181 12 K HN 0.469 nan 8.250 nan 0.000 0.425 13 I N 4.774 125.412 120.570 0.114 0.000 2.389 13 I HA 0.027 4.121 4.170 -0.127 0.000 0.295 13 I C 1.098 177.276 176.117 0.101 0.000 1.117 13 I CA -0.067 61.321 61.300 0.148 0.000 1.317 13 I CB 1.001 39.110 38.000 0.182 0.000 1.431 13 I HN 0.832 nan 8.210 nan 0.000 0.521 14 A N 4.382 127.258 122.820 0.093 0.000 2.016 14 A HA 0.046 4.290 4.320 -0.127 0.000 0.217 14 A C 1.055 178.669 177.584 0.049 0.000 1.162 14 A CA 0.695 52.769 52.037 0.061 0.000 0.662 14 A CB 0.147 19.180 19.000 0.055 0.000 0.812 14 A HN 0.593 nan 8.150 nan 0.000 0.450 15 S N -1.107 114.626 115.700 0.055 0.000 2.563 15 S HA 0.489 4.883 4.470 -0.127 0.000 0.279 15 S C -1.295 173.282 174.600 -0.038 0.000 1.155 15 S CA -0.708 57.501 58.200 0.015 0.000 0.928 15 S CB 1.059 64.273 63.200 0.024 0.000 1.107 15 S HN 0.350 nan 8.310 nan 0.000 0.462 16 K N 3.333 123.664 120.400 -0.114 0.000 2.545 16 K HA 0.558 4.802 4.320 -0.127 0.000 0.252 16 K C -1.566 174.932 176.600 -0.169 0.000 0.948 16 K CA -0.402 55.703 56.287 -0.303 0.000 0.827 16 K CB 1.045 33.327 32.500 -0.365 0.000 1.128 16 K HN 0.670 nan 8.250 nan 0.000 0.429 17 E N 2.485 122.584 120.200 -0.168 0.000 2.293 17 E HA 0.231 4.505 4.350 -0.127 0.000 0.270 17 E C -1.503 174.951 176.600 -0.243 0.000 0.879 17 E CA -0.961 55.364 56.400 -0.125 0.000 0.756 17 E CB 2.263 31.894 29.700 -0.114 0.000 1.208 17 E HN 0.299 nan 8.360 nan 0.000 0.428 18 K N 3.052 123.190 120.400 -0.436 0.000 2.349 18 K HA 0.190 4.434 4.320 -0.127 0.000 0.288 18 K C 0.405 176.672 176.600 -0.554 0.000 1.058 18 K CA 0.046 55.758 56.287 -0.957 0.000 0.953 18 K CB 0.272 32.172 32.500 -1.001 0.000 0.997 18 K HN 0.771 nan 8.250 nan 0.000 0.477 19 I N 0.700 120.958 120.570 -0.520 0.000 4.181 19 I HA 0.382 4.476 4.170 -0.127 0.000 0.331 19 I C 0.209 176.128 176.117 -0.330 0.000 1.312 19 I CA -0.459 60.626 61.300 -0.358 0.000 1.146 19 I CB 0.938 38.723 38.000 -0.359 0.000 1.074 19 I HN 0.410 nan 8.210 nan 0.000 0.402 20 A N 1.051 123.643 122.820 -0.380 0.000 2.588 20 A HA 0.581 4.825 4.320 -0.127 0.000 0.290 20 A C -0.705 176.676 177.584 -0.339 0.000 1.136 20 A CA -0.836 51.025 52.037 -0.292 0.000 0.681 20 A CB 0.840 19.710 19.000 -0.216 0.000 1.282 20 A HN 0.186 nan 8.150 nan 0.000 0.421 21 R N 0.433 120.786 120.500 -0.245 0.000 2.486 21 R HA 0.178 4.442 4.340 -0.127 0.000 0.303 21 R C -0.612 175.590 176.300 -0.162 0.000 0.958 21 R CA 1.356 57.335 56.100 -0.201 0.000 1.077 21 R CB -0.286 29.934 30.300 -0.132 0.000 0.921 21 R HN 0.656 nan 8.270 nan 0.000 0.406 22 D N 1.919 122.218 120.400 -0.170 0.000 3.046 22 D HA -0.227 4.336 4.640 -0.127 0.000 0.210 22 D C -0.603 175.784 176.300 0.145 0.000 1.124 22 D CA 1.532 55.588 54.000 0.092 0.000 0.986 22 D CB -0.812 40.065 40.800 0.129 0.000 1.118 22 D HN 0.491 nan 8.370 nan 0.000 0.416 23 I N 0.177 120.642 120.570 -0.174 0.000 2.436 23 I HA 0.334 4.427 4.170 -0.127 0.000 0.289 23 I C -0.053 175.933 176.117 -0.219 0.000 1.010 23 I CA -0.666 60.618 61.300 -0.026 0.000 1.098 23 I CB 1.587 39.541 38.000 -0.076 0.000 1.266 23 I HN -0.158 nan 8.210 nan 0.000 0.434 24 W N 3.981 125.232 121.300 -0.083 0.000 2.666 24 W HA 0.430 5.014 4.660 -0.126 0.000 0.334 24 W C 0.039 176.457 176.519 -0.168 0.000 1.051 24 W CA -0.729 56.504 57.345 -0.188 0.000 1.224 24 W CB 2.269 31.559 29.460 -0.282 0.000 1.405 24 W HN 0.308 nan 8.180 nan 0.000 0.513 25 S N 2.462 118.123 115.700 -0.066 0.000 2.462 25 S HA 0.660 5.054 4.470 -0.127 0.000 0.294 25 S C -1.146 173.373 174.600 -0.135 0.000 1.144 25 S CA -0.343 57.861 58.200 0.006 0.000 1.088 25 S CB 0.280 63.489 63.200 0.015 0.000 1.009 25 S HN 0.236 nan 8.310 nan 0.000 0.484 26 F N 2.397 122.396 119.950 0.082 0.000 2.482 26 F HA 0.450 4.901 4.527 -0.126 0.000 0.331 26 F C 0.374 176.232 175.800 0.097 0.000 1.115 26 F CA -0.779 57.261 58.000 0.066 0.000 0.955 26 F CB 1.760 40.798 39.000 0.063 0.000 1.136 26 F HN 0.586 nan 8.300 nan 0.000 0.452 27 E N 4.538 124.880 120.200 0.238 0.000 2.133 27 E HA 0.561 4.835 4.350 -0.127 0.000 0.274 27 E C -1.663 175.047 176.600 0.183 0.000 0.930 27 E CA -0.499 56.013 56.400 0.187 0.000 0.770 27 E CB 0.889 30.663 29.700 0.122 0.000 1.104 27 E HN 0.623 nan 8.360 nan 0.000 0.403 28 L N 4.217 125.548 121.223 0.180 0.000 2.313 28 L HA 0.529 4.793 4.340 -0.127 0.000 0.283 28 L C 0.055 176.954 176.870 0.048 0.000 1.013 28 L CA -0.706 54.221 54.840 0.145 0.000 0.816 28 L CB 1.705 43.882 42.059 0.196 0.000 1.236 28 L HN 0.606 nan 8.230 nan 0.000 0.419 29 T N -2.511 112.057 114.554 0.022 0.000 2.901 29 T HA 0.305 4.579 4.350 -0.127 0.000 0.293 29 T C -0.761 173.920 174.700 -0.033 0.000 1.084 29 T CA -0.915 61.165 62.100 -0.033 0.000 1.008 29 T CB 2.311 71.175 68.868 -0.006 0.000 1.170 29 T HN 0.527 nan 8.240 nan 0.000 0.509 30 D N 1.783 122.148 120.400 -0.058 0.000 2.389 30 D HA 0.137 4.701 4.640 -0.127 0.000 0.247 30 D C -1.190 175.105 176.300 -0.009 0.000 1.128 30 D CA -1.866 52.114 54.000 -0.033 0.000 0.884 30 D CB 1.591 42.365 40.800 -0.044 0.000 1.194 30 D HN 0.272 nan 8.370 nan 0.000 0.441 31 P HA -0.099 nan 4.420 nan 0.000 0.225 31 P C 0.376 177.681 177.300 0.007 0.000 1.148 31 P CA 0.975 64.082 63.100 0.011 0.000 0.779 31 P CB 0.427 32.138 31.700 0.018 0.000 0.780 32 Q N -1.288 118.514 119.800 0.003 0.000 2.219 32 Q HA 0.393 4.656 4.340 -0.127 0.000 0.209 32 Q C 1.208 177.207 176.000 -0.002 0.000 0.854 32 Q CA 0.557 56.362 55.803 0.002 0.000 0.960 32 Q CB -0.166 28.574 28.738 0.003 0.000 1.116 32 Q HN 0.222 nan 8.270 nan 0.000 0.500 33 G N -0.128 108.668 108.800 -0.006 0.000 2.143 33 G HA2 -0.273 3.611 3.960 -0.127 0.000 0.248 33 G HA3 -0.273 3.611 3.960 -0.127 0.000 0.248 33 G C 0.287 175.177 174.900 -0.016 0.000 0.991 33 G CA 0.018 45.111 45.100 -0.010 0.000 0.689 33 G HN 0.582 nan 8.290 nan 0.000 0.522 34 A N 0.234 123.043 122.820 -0.018 0.000 2.425 34 A HA 0.667 4.910 4.320 -0.127 0.000 0.242 34 A C -1.273 176.291 177.584 -0.033 0.000 1.077 34 A CA -0.629 51.396 52.037 -0.019 0.000 0.781 34 A CB 0.211 19.203 19.000 -0.014 0.000 1.020 34 A HN 0.205 nan 8.150 nan 0.000 0.494 35 P HA 0.254 nan 4.420 nan 0.000 0.268 35 P C -0.658 176.616 177.300 -0.044 0.000 1.205 35 P CA 0.164 63.245 63.100 -0.032 0.000 0.771 35 P CB 0.371 32.063 31.700 -0.013 0.000 0.858 36 L N 4.596 125.772 121.223 -0.079 0.000 2.416 36 L HA 0.427 4.691 4.340 -0.127 0.000 0.262 36 L C -1.929 174.966 176.870 0.041 0.000 1.093 36 L CA -2.415 52.360 54.840 -0.107 0.000 0.801 36 L CB 0.055 41.849 42.059 -0.441 0.000 1.191 36 L HN 0.204 nan 8.230 nan 0.000 0.459 37 P HA 0.009 nan 4.420 nan 0.000 0.264 37 P C -2.378 175.086 177.300 0.274 0.000 1.183 37 P CA -0.543 62.661 63.100 0.173 0.000 0.763 37 P CB -0.318 31.490 31.700 0.180 0.000 0.807 38 P HA 0.141 nan 4.420 nan 0.000 0.270 38 P C -0.903 176.564 177.300 0.279 0.000 1.223 38 P CA 0.268 63.473 63.100 0.174 0.000 0.785 38 P CB 0.335 32.067 31.700 0.054 0.000 0.923 39 F N -1.757 118.220 119.950 0.046 0.000 2.662 39 F HA 0.700 5.152 4.527 -0.127 0.000 0.312 39 F C -0.722 175.064 175.800 -0.023 0.000 1.113 39 F CA -1.298 56.699 58.000 -0.006 0.000 0.951 39 F CB 1.403 40.377 39.000 -0.043 0.000 1.344 39 F HN 0.429 nan 8.300 nan 0.000 0.462 40 E N 1.708 121.959 120.200 0.084 0.000 2.339 40 E HA 0.764 5.037 4.350 -0.127 0.000 0.262 40 E C -0.863 175.792 176.600 0.092 0.000 0.934 40 E CA -1.548 54.816 56.400 -0.059 0.000 0.802 40 E CB 1.964 31.618 29.700 -0.078 0.000 1.275 40 E HN 1.038 nan 8.360 nan 0.000 0.427 41 A N 0.388 123.188 122.820 -0.034 0.000 2.587 41 A HA 0.344 4.588 4.320 -0.127 0.000 0.233 41 A C 1.301 178.857 177.584 -0.046 0.000 1.049 41 A CA 1.001 53.013 52.037 -0.041 0.000 0.754 41 A CB -1.076 17.804 19.000 -0.200 0.000 0.977 41 A HN 1.436 nan 8.150 nan 0.000 0.509 42 G N 0.389 109.195 108.800 0.010 0.000 2.195 42 G HA2 0.147 4.031 3.960 -0.127 0.000 0.246 42 G HA3 0.147 4.031 3.960 -0.127 0.000 0.246 42 G C 0.653 175.634 174.900 0.135 0.000 0.984 42 G CA 0.615 45.781 45.100 0.110 0.000 0.633 42 G HN 2.297 nan 8.290 nan 0.000 0.525 43 A N 0.089 122.959 122.820 0.083 0.000 2.407 43 A HA 0.609 4.852 4.320 -0.127 0.000 0.248 43 A C 0.352 177.884 177.584 -0.086 0.000 1.082 43 A CA 0.259 52.305 52.037 0.016 0.000 0.785 43 A CB 0.268 19.292 19.000 0.039 0.000 1.020 43 A HN 0.413 nan 8.150 nan 0.000 0.489 44 N N 0.170 118.798 118.700 -0.120 0.000 2.335 44 N HA 0.708 5.372 4.740 -0.127 0.000 0.304 44 N C -0.829 174.529 175.510 -0.252 0.000 1.135 44 N CA -0.386 52.555 53.050 -0.181 0.000 0.817 44 N CB 1.961 40.355 38.487 -0.154 0.000 1.294 44 N HN 0.751 nan 8.380 nan 0.000 0.497 45 L N -2.175 118.872 121.223 -0.294 0.000 2.376 45 L HA 0.729 4.993 4.340 -0.127 0.000 0.258 45 L C -0.876 175.801 176.870 -0.322 0.000 1.013 45 L CA -0.659 53.986 54.840 -0.326 0.000 0.822 45 L CB 2.105 43.923 42.059 -0.402 0.000 1.388 45 L HN 0.217 nan 8.230 nan 0.000 0.413 46 T N 1.393 115.732 114.554 -0.358 0.000 2.794 46 T HA 0.600 4.874 4.350 -0.127 0.000 0.280 46 T C -0.324 174.204 174.700 -0.286 0.000 0.987 46 T CA -0.348 61.559 62.100 -0.322 0.000 0.993 46 T CB 1.875 70.606 68.868 -0.229 0.000 0.939 46 T HN 0.421 nan 8.240 nan 0.000 0.449 47 V N 2.629 122.414 119.914 -0.215 0.000 2.417 47 V HA 0.651 4.695 4.120 -0.127 0.000 0.291 47 V C 0.269 176.312 176.094 -0.085 0.000 1.024 47 V CA -1.124 61.076 62.300 -0.166 0.000 0.861 47 V CB 1.536 33.136 31.823 -0.371 0.000 0.985 47 V HN 1.075 nan 8.190 nan 0.000 0.436 48 A N 5.390 128.251 122.820 0.069 0.000 2.376 48 A HA 0.591 4.835 4.320 -0.127 0.000 0.298 48 A C 0.087 177.637 177.584 -0.057 0.000 1.271 48 A CA -0.266 51.775 52.037 0.006 0.000 0.926 48 A CB 0.152 19.152 19.000 0.000 0.000 1.141 48 A HN 1.193 nan 8.150 nan 0.000 0.539 49 V N 1.298 121.158 119.914 -0.090 0.000 2.904 49 V HA 0.405 4.449 4.120 -0.127 0.000 0.305 49 V C -1.834 174.282 176.094 0.038 0.000 1.067 49 V CA -1.617 60.667 62.300 -0.027 0.000 1.044 49 V CB 0.775 32.575 31.823 -0.037 0.000 1.050 49 V HN 0.576 nan 8.190 nan 0.000 0.475 50 P HA -0.122 nan 4.420 nan 0.000 0.219 50 P C 1.033 178.347 177.300 0.023 0.000 1.146 50 P CA 1.713 64.847 63.100 0.056 0.000 0.808 50 P CB -0.199 31.539 31.700 0.064 0.000 0.779 51 N N -0.970 117.742 118.700 0.020 0.000 2.449 51 N HA 0.025 4.689 4.740 -0.127 0.000 0.191 51 N C 1.256 176.757 175.510 -0.014 0.000 1.161 51 N CA 0.954 54.005 53.050 0.003 0.000 0.863 51 N CB -0.924 37.567 38.487 0.006 0.000 0.980 51 N HN 0.201 nan 8.380 nan 0.000 0.458 52 G N -1.276 107.510 108.800 -0.023 0.000 2.234 52 G HA2 -0.267 3.617 3.960 -0.127 0.000 0.235 52 G HA3 -0.267 3.617 3.960 -0.127 0.000 0.235 52 G C 0.047 174.912 174.900 -0.059 0.000 0.997 52 G CA 0.237 45.310 45.100 -0.046 0.000 0.623 52 G HN 0.465 nan 8.290 nan 0.000 0.514 53 S N 0.644 116.316 115.700 -0.047 0.000 2.593 53 S HA 0.612 5.006 4.470 -0.127 0.000 0.269 53 S C 0.562 175.117 174.600 -0.074 0.000 1.334 53 S CA -0.098 58.068 58.200 -0.057 0.000 1.015 53 S CB 0.820 63.994 63.200 -0.044 0.000 0.912 53 S HN 0.505 nan 8.310 nan 0.000 0.541 54 R N 1.461 121.912 120.500 -0.082 0.000 2.494 54 R HA 0.551 4.815 4.340 -0.127 0.000 0.305 54 R C -0.689 175.519 176.300 -0.154 0.000 0.959 54 R CA -0.875 55.174 56.100 -0.085 0.000 0.864 54 R CB 1.128 31.413 30.300 -0.025 0.000 1.159 54 R HN 0.362 nan 8.270 nan 0.000 0.446 55 R N 1.075 121.419 120.500 -0.261 0.000 2.686 55 R HA 0.389 4.653 4.340 -0.127 0.000 0.283 55 R C -0.784 175.070 176.300 -0.744 0.000 0.978 55 R CA -0.751 55.071 56.100 -0.464 0.000 0.897 55 R CB 2.378 32.401 30.300 -0.461 0.000 1.192 55 R HN 0.515 nan 8.270 nan 0.000 0.457 56 T N 3.254 117.333 114.554 -0.792 0.000 2.799 56 T HA 0.567 4.841 4.350 -0.127 0.000 0.286 56 T C -0.836 173.267 174.700 -0.995 0.000 0.973 56 T CA -0.124 61.548 62.100 -0.713 0.000 1.035 56 T CB 0.344 68.952 68.868 -0.433 0.000 0.932 56 T HN 0.202 nan 8.240 nan 0.000 0.469 57 Y N 0.493 120.621 120.300 -0.287 0.000 2.512 57 Y HA 0.454 4.928 4.550 -0.126 0.000 0.348 57 Y C 0.533 176.285 175.900 -0.247 0.000 0.990 57 Y CA -1.268 56.668 58.100 -0.273 0.000 1.033 57 Y CB 1.596 39.944 38.460 -0.187 0.000 1.259 57 Y HN 0.509 nan 8.280 nan 0.000 0.461 58 S N 3.049 118.720 115.700 -0.048 0.000 2.565 58 S HA 0.336 4.729 4.470 -0.127 0.000 0.276 58 S C -0.496 174.076 174.600 -0.047 0.000 1.326 58 S CA -0.627 57.551 58.200 -0.037 0.000 1.045 58 S CB 0.359 63.608 63.200 0.081 0.000 0.918 58 S HN 0.292 nan 8.310 nan 0.000 0.505 59 L N 2.741 123.868 121.223 -0.161 0.000 2.367 59 L HA 0.205 4.469 4.340 -0.127 0.000 0.275 59 L C 1.096 177.924 176.870 -0.071 0.000 1.129 59 L CA -0.183 54.508 54.840 -0.248 0.000 0.839 59 L CB 0.352 41.981 42.059 -0.717 0.000 1.133 59 L HN 1.050 nan 8.230 nan 0.000 0.453 60 C N 0.374 119.665 119.300 -0.016 0.000 3.385 60 C HA 0.326 4.710 4.460 -0.127 0.000 0.288 60 C C 0.704 175.677 174.990 -0.029 0.000 1.429 60 C CA -0.929 58.070 59.018 -0.030 0.000 1.778 60 C CB -1.109 26.593 27.740 -0.063 0.000 2.503 60 C HN 0.812 nan 8.230 nan 0.000 0.646 61 N N 1.018 119.773 118.700 0.092 0.000 2.463 61 N HA 0.134 4.798 4.740 -0.127 0.000 0.270 61 N C -0.881 174.751 175.510 0.204 0.000 1.205 61 N CA -0.069 53.066 53.050 0.142 0.000 0.974 61 N CB 0.381 38.987 38.487 0.199 0.000 1.197 61 N HN 0.271 nan 8.380 nan 0.000 0.504 62 D N -0.280 120.187 120.400 0.112 0.000 2.487 62 D HA -0.068 4.496 4.640 -0.127 0.000 0.243 62 D C 0.943 177.222 176.300 -0.035 0.000 1.154 62 D CA 0.082 54.102 54.000 0.034 0.000 0.876 62 D CB 0.578 41.390 40.800 0.021 0.000 1.161 62 D HN 0.589 nan 8.370 nan 0.000 0.478 63 S N 2.475 118.032 115.700 -0.238 0.000 2.555 63 S HA -0.212 4.182 4.470 -0.127 0.000 0.230 63 S C 1.547 175.838 174.600 -0.515 0.000 0.978 63 S CA 0.656 58.402 58.200 -0.757 0.000 0.934 63 S CB -0.237 62.540 63.200 -0.705 0.000 0.766 63 S HN 0.733 nan 8.310 nan 0.000 0.533 64 Q N 0.796 120.448 119.800 -0.247 0.000 2.451 64 Q HA 0.157 4.421 4.340 -0.127 0.000 0.206 64 Q C -0.131 175.810 176.000 -0.098 0.000 0.947 64 Q CA 0.170 55.877 55.803 -0.160 0.000 0.937 64 Q CB -0.277 28.399 28.738 -0.102 0.000 1.025 64 Q HN 0.602 nan 8.270 nan 0.000 0.511 65 E N 0.987 121.149 120.200 -0.063 0.000 2.338 65 E HA 0.139 4.413 4.350 -0.127 0.000 0.272 65 E C 0.240 176.866 176.600 0.043 0.000 1.029 65 E CA -0.358 56.052 56.400 0.017 0.000 0.872 65 E CB 0.856 30.607 29.700 0.084 0.000 1.015 65 E HN 0.135 nan 8.360 nan 0.000 0.417 66 R N 1.641 122.159 120.500 0.030 0.000 2.437 66 R HA 0.027 4.291 4.340 -0.127 0.000 0.257 66 R C 0.855 177.154 176.300 -0.003 0.000 0.927 66 R CA 0.333 56.450 56.100 0.028 0.000 1.078 66 R CB -0.130 30.172 30.300 0.003 0.000 1.161 66 R HN 0.663 nan 8.270 nan 0.000 0.529 67 N N 0.278 118.978 118.700 0.000 0.000 2.322 67 N HA -0.027 4.637 4.740 -0.127 0.000 0.181 67 N C 0.344 175.816 175.510 -0.064 0.000 1.088 67 N CA -0.280 52.752 53.050 -0.031 0.000 0.885 67 N CB 0.473 38.957 38.487 -0.005 0.000 1.013 67 N HN -0.020 nan 8.380 nan 0.000 0.472 68 R N -1.619 118.858 120.500 -0.039 0.000 2.734 68 R HA 0.374 4.638 4.340 -0.127 0.000 0.271 68 R C -1.952 174.380 176.300 0.053 0.000 1.021 68 R CA -0.897 55.179 56.100 -0.040 0.000 0.893 68 R CB 0.669 30.999 30.300 0.050 0.000 1.244 68 R HN -0.153 nan 8.270 nan 0.000 0.464 69 Y N 0.106 120.439 120.300 0.055 0.000 2.393 69 Y HA 0.540 5.014 4.550 -0.127 0.000 0.341 69 Y C -0.413 175.507 175.900 0.034 0.000 0.988 69 Y CA -1.373 56.717 58.100 -0.016 0.000 1.078 69 Y CB 2.550 40.958 38.460 -0.086 0.000 1.203 69 Y HN 0.336 nan 8.280 nan 0.000 0.453 70 V N 5.768 125.793 119.914 0.185 0.000 2.409 70 V HA 0.538 4.582 4.120 -0.127 0.000 0.291 70 V C -0.102 176.081 176.094 0.148 0.000 1.020 70 V CA -0.764 61.642 62.300 0.177 0.000 0.848 70 V CB 1.287 33.211 31.823 0.167 0.000 0.990 70 V HN 0.657 nan 8.190 nan 0.000 0.430 71 I N 1.794 122.485 120.570 0.202 0.000 2.846 71 I HA 1.045 5.139 4.170 -0.127 0.000 0.307 71 I C -0.270 176.004 176.117 0.263 0.000 1.053 71 I CA -0.997 60.414 61.300 0.185 0.000 1.050 71 I CB 2.426 40.497 38.000 0.120 0.000 1.239 71 I HN 0.578 nan 8.210 nan 0.000 0.439 72 A N 4.293 127.250 122.820 0.229 0.000 2.353 72 A HA 0.744 4.987 4.320 -0.127 0.000 0.299 72 A C -1.074 176.600 177.584 0.151 0.000 1.089 72 A CA -0.542 51.631 52.037 0.226 0.000 0.736 72 A CB 1.530 20.680 19.000 0.250 0.000 1.195 72 A HN 0.535 nan 8.150 nan 0.000 0.447 73 V N 3.084 123.098 119.914 0.167 0.000 2.444 73 V HA 0.352 4.396 4.120 -0.127 0.000 0.294 73 V C 0.209 176.442 176.094 0.231 0.000 1.022 73 V CA -0.727 61.620 62.300 0.078 0.000 0.850 73 V CB 1.593 33.401 31.823 -0.025 0.000 0.992 73 V HN 0.924 nan 8.190 nan 0.000 0.426 74 K N 4.811 125.345 120.400 0.223 0.000 2.322 74 K HA 0.332 4.576 4.320 -0.127 0.000 0.283 74 K C 0.233 176.976 176.600 0.238 0.000 1.042 74 K CA -0.521 55.911 56.287 0.242 0.000 0.958 74 K CB 0.686 33.312 32.500 0.210 0.000 0.984 74 K HN 0.647 nan 8.250 nan 0.000 0.473 75 R N 3.502 124.166 120.500 0.274 0.000 2.296 75 R HA -0.017 4.247 4.340 -0.127 0.000 0.323 75 R C -0.894 175.497 176.300 0.153 0.000 1.067 75 R CA -0.168 56.045 56.100 0.188 0.000 0.946 75 R CB 0.351 30.761 30.300 0.184 0.000 0.991 75 R HN 0.578 nan 8.270 nan 0.000 0.448 76 D N 2.557 123.031 120.400 0.124 0.000 2.467 76 D HA 0.102 4.665 4.640 -0.127 0.000 0.220 76 D C 0.317 176.664 176.300 0.079 0.000 1.103 76 D CA -0.020 54.044 54.000 0.106 0.000 0.886 76 D CB 1.325 42.191 40.800 0.110 0.000 1.025 76 D HN 0.425 nan 8.370 nan 0.000 0.514 77 S N 2.569 118.313 115.700 0.073 0.000 2.419 77 S HA -0.135 4.259 4.470 -0.127 0.000 0.233 77 S C 1.190 175.818 174.600 0.048 0.000 1.016 77 S CA 0.912 59.145 58.200 0.055 0.000 0.974 77 S CB -0.102 63.130 63.200 0.053 0.000 0.786 77 S HN 0.587 nan 8.310 nan 0.000 0.492 78 N N 0.615 119.346 118.700 0.052 0.000 2.270 78 N HA 0.213 4.877 4.740 -0.127 0.000 0.198 78 N C 0.811 176.349 175.510 0.046 0.000 1.117 78 N CA -0.120 52.957 53.050 0.045 0.000 0.845 78 N CB 0.466 38.979 38.487 0.044 0.000 0.980 78 N HN 0.279 nan 8.380 nan 0.000 0.486 79 G N 0.547 109.378 108.800 0.052 0.000 2.494 79 G HA2 0.069 3.953 3.960 -0.127 0.000 0.270 79 G HA3 0.069 3.953 3.960 -0.127 0.000 0.270 79 G C 0.624 175.548 174.900 0.041 0.000 1.423 79 G CA -0.416 44.715 45.100 0.052 0.000 1.055 79 G HN 0.176 nan 8.290 nan 0.000 0.536 80 R N -0.639 119.883 120.500 0.037 0.000 2.310 80 R HA 0.265 4.529 4.340 -0.127 0.000 0.202 80 R C 1.558 177.874 176.300 0.025 0.000 0.933 80 R CA 0.716 56.832 56.100 0.027 0.000 1.054 80 R CB 0.458 30.769 30.300 0.019 0.000 0.985 80 R HN 0.827 nan 8.270 nan 0.000 0.489 81 G N -0.705 108.114 108.800 0.032 0.000 2.253 81 G HA2 -0.237 3.647 3.960 -0.127 0.000 0.209 81 G HA3 -0.237 3.647 3.960 -0.127 0.000 0.209 81 G C 0.921 175.843 174.900 0.037 0.000 0.997 81 G CA -0.132 44.986 45.100 0.029 0.000 0.640 81 G HN 0.430 nan 8.290 nan 0.000 0.496 82 G N 1.233 110.057 108.800 0.040 0.000 2.394 82 G HA2 0.125 4.009 3.960 -0.127 0.000 0.214 82 G HA3 0.125 4.009 3.960 -0.127 0.000 0.214 82 G C 2.160 177.124 174.900 0.107 0.000 1.176 82 G CA 2.411 47.541 45.100 0.049 0.000 0.786 82 G HN 1.578 nan 8.290 nan 0.000 0.533 83 S N 0.506 116.284 115.700 0.130 0.000 2.387 83 S HA 0.019 4.413 4.470 -0.127 0.000 0.226 83 S C 2.346 177.012 174.600 0.110 0.000 1.026 83 S CA 0.848 59.155 58.200 0.178 0.000 0.972 83 S CB -0.347 62.962 63.200 0.182 0.000 0.814 83 S HN 0.311 nan 8.310 nan 0.000 0.477 84 I N 1.832 122.440 120.570 0.064 0.000 2.163 84 I HA -0.188 3.905 4.170 -0.127 0.000 0.243 84 I C 3.050 179.168 176.117 0.001 0.000 1.085 84 I CA 1.530 62.837 61.300 0.012 0.000 1.347 84 I CB -0.604 37.407 38.000 0.017 0.000 1.044 84 I HN 0.432 nan 8.210 nan 0.000 0.408 85 S N 0.434 116.158 115.700 0.040 0.000 2.370 85 S HA -0.244 4.150 4.470 -0.127 0.000 0.226 85 S C 2.031 176.688 174.600 0.095 0.000 1.033 85 S CA 1.557 59.788 58.200 0.051 0.000 1.011 85 S CB -0.398 62.838 63.200 0.059 0.000 0.852 85 S HN 0.419 nan 8.310 nan 0.000 0.457 86 F N 1.620 121.534 119.950 -0.059 0.000 2.259 86 F HA 0.137 4.588 4.527 -0.126 0.000 0.298 86 F C 1.782 177.542 175.800 -0.066 0.000 1.088 86 F CA 0.677 58.620 58.000 -0.095 0.000 1.358 86 F CB -0.259 38.656 39.000 -0.142 0.000 1.040 86 F HN 0.213 nan 8.300 nan 0.000 0.505 87 I N -0.060 120.432 120.570 -0.130 0.000 2.333 87 I HA -0.163 3.931 4.170 -0.127 0.000 0.246 87 I C 1.799 177.661 176.117 -0.426 0.000 1.106 87 I CA 1.137 62.194 61.300 -0.406 0.000 1.411 87 I CB -1.292 36.346 38.000 -0.604 0.000 1.082 87 I HN 0.035 nan 8.210 nan 0.000 0.420 88 D N 0.665 120.911 120.400 -0.256 0.000 2.183 88 D HA -0.089 4.475 4.640 -0.127 0.000 0.205 88 D C 1.179 177.406 176.300 -0.122 0.000 0.962 88 D CA 0.987 54.872 54.000 -0.192 0.000 0.849 88 D CB -0.052 40.676 40.800 -0.121 0.000 0.978 88 D HN 0.253 nan 8.370 nan 0.000 0.488 89 D N -0.081 120.272 120.400 -0.079 0.000 2.363 89 D HA 0.036 4.600 4.640 -0.127 0.000 0.214 89 D C 0.405 176.688 176.300 -0.028 0.000 1.093 89 D CA 0.227 54.204 54.000 -0.038 0.000 0.837 89 D CB 0.318 41.114 40.800 -0.006 0.000 0.948 89 D HN 0.199 nan 8.370 nan 0.000 0.507 90 T N -2.027 112.491 114.554 -0.061 0.000 2.943 90 T HA 0.693 4.966 4.350 -0.127 0.000 0.284 90 T C 0.187 174.865 174.700 -0.037 0.000 1.015 90 T CA -0.605 61.473 62.100 -0.036 0.000 1.042 90 T CB 2.308 71.133 68.868 -0.072 0.000 1.055 90 T HN -0.242 nan 8.240 nan 0.000 0.500 91 S N 0.448 116.146 115.700 -0.004 0.000 2.599 91 S HA 0.394 4.788 4.470 -0.127 0.000 0.287 91 S C -0.659 173.951 174.600 0.016 0.000 1.105 91 S CA -1.059 57.136 58.200 -0.007 0.000 0.899 91 S CB 1.446 64.644 63.200 -0.004 0.000 1.100 91 S HN 0.817 nan 8.310 nan 0.000 0.482 92 E N 0.449 120.653 120.200 0.006 0.000 2.502 92 E HA 0.289 4.562 4.350 -0.127 0.000 0.261 92 E C 1.119 177.736 176.600 0.028 0.000 0.974 92 E CA 1.036 57.449 56.400 0.021 0.000 0.936 92 E CB 0.184 29.888 29.700 0.006 0.000 0.926 92 E HN 1.006 nan 8.360 nan 0.000 0.459 93 G N 3.361 112.186 108.800 0.041 0.000 2.258 93 G HA2 -0.231 3.653 3.960 -0.127 0.000 0.233 93 G HA3 -0.231 3.653 3.960 -0.127 0.000 0.233 93 G C -0.025 174.901 174.900 0.043 0.000 1.006 93 G CA -0.003 45.120 45.100 0.037 0.000 0.620 93 G HN 0.581 nan 8.290 nan 0.000 0.511 94 D N 1.688 122.118 120.400 0.050 0.000 2.472 94 D HA 0.522 5.085 4.640 -0.127 0.000 0.237 94 D C 0.944 177.285 176.300 0.068 0.000 1.141 94 D CA 0.930 54.963 54.000 0.055 0.000 0.875 94 D CB 1.030 41.866 40.800 0.059 0.000 1.192 94 D HN 0.808 nan 8.370 nan 0.000 0.450 95 A N 1.656 124.512 122.820 0.060 0.000 2.425 95 A HA 0.443 4.687 4.320 -0.127 0.000 0.249 95 A C -0.266 177.371 177.584 0.087 0.000 1.084 95 A CA -0.335 51.742 52.037 0.067 0.000 0.781 95 A CB 0.769 19.800 19.000 0.051 0.000 1.019 95 A HN 0.366 nan 8.150 nan 0.000 0.490 96 V N 2.465 122.439 119.914 0.101 0.000 2.733 96 V HA 0.427 4.471 4.120 -0.127 0.000 0.306 96 V C -0.687 175.477 176.094 0.117 0.000 1.084 96 V CA -0.592 61.781 62.300 0.121 0.000 0.905 96 V CB 1.892 33.818 31.823 0.171 0.000 1.010 96 V HN 1.034 nan 8.190 nan 0.000 0.424 97 E N 4.275 124.554 120.200 0.132 0.000 2.249 97 E HA 0.676 4.949 4.350 -0.127 0.000 0.280 97 E C -1.257 175.518 176.600 0.292 0.000 1.016 97 E CA -0.457 56.069 56.400 0.211 0.000 0.830 97 E CB 2.202 32.027 29.700 0.208 0.000 1.081 97 E HN 0.536 nan 8.360 nan 0.000 0.395 98 V N 2.423 122.440 119.914 0.173 0.000 2.808 98 V HA 0.183 4.227 4.120 -0.127 0.000 0.308 98 V C 0.010 175.783 176.094 -0.534 0.000 1.099 98 V CA -0.840 61.376 62.300 -0.141 0.000 0.920 98 V CB 2.070 33.883 31.823 -0.017 0.000 1.014 98 V HN 0.846 nan 8.190 nan 0.000 0.425 99 S N 4.991 120.063 115.700 -1.047 0.000 2.624 99 S HA 0.589 4.983 4.470 -0.127 0.000 0.263 99 S C 0.021 174.386 174.600 -0.393 0.000 1.287 99 S CA -0.581 57.037 58.200 -0.970 0.000 0.990 99 S CB 0.496 63.116 63.200 -0.966 0.000 0.950 99 S HN 0.536 nan 8.310 nan 0.000 0.561 100 L N 2.052 123.130 121.223 -0.241 0.000 2.483 100 L HA 0.258 4.522 4.340 -0.127 0.000 0.276 100 L C -1.763 175.002 176.870 -0.176 0.000 1.213 100 L CA -1.608 53.161 54.840 -0.119 0.000 0.843 100 L CB -0.231 41.794 42.059 -0.056 0.000 1.107 100 L HN 0.567 nan 8.230 nan 0.000 0.487 101 P HA 0.094 nan 4.420 nan 0.000 0.268 101 P C -1.186 176.048 177.300 -0.110 0.000 1.205 101 P CA -0.028 62.945 63.100 -0.212 0.000 0.771 101 P CB 0.469 32.031 31.700 -0.230 0.000 0.858 102 R N 2.111 122.543 120.500 -0.114 0.000 2.343 102 R HA 0.257 4.521 4.340 -0.127 0.000 0.320 102 R C 0.224 176.512 176.300 -0.021 0.000 0.956 102 R CA -0.732 55.333 56.100 -0.059 0.000 0.836 102 R CB 0.494 30.753 30.300 -0.070 0.000 1.151 102 R HN 0.336 nan 8.270 nan 0.000 0.450 103 N N 2.622 121.328 118.700 0.011 0.000 2.605 103 N HA -0.040 4.623 4.740 -0.127 0.000 0.282 103 N C -0.135 175.408 175.510 0.056 0.000 1.206 103 N CA 0.331 53.403 53.050 0.037 0.000 1.074 103 N CB 0.422 38.929 38.487 0.034 0.000 1.434 103 N HN 0.594 nan 8.380 nan 0.000 0.506 104 E N 0.855 121.105 120.200 0.082 0.000 2.490 104 E HA 0.068 4.341 4.350 -0.127 0.000 0.209 104 E C -0.674 176.074 176.600 0.247 0.000 0.971 104 E CA 0.095 56.564 56.400 0.114 0.000 0.988 104 E CB 0.638 30.375 29.700 0.062 0.000 1.029 104 E HN 0.372 nan 8.360 nan 0.000 0.496 105 F N 2.398 122.365 119.950 0.029 0.000 2.627 105 F HA 0.303 4.754 4.527 -0.126 0.000 0.344 105 F C -2.781 173.018 175.800 -0.001 0.000 1.505 105 F CA -2.766 55.266 58.000 0.053 0.000 1.111 105 F CB 1.057 40.102 39.000 0.074 0.000 1.585 105 F HN -0.215 nan 8.300 nan 0.000 0.582 106 P HA 0.174 nan 4.420 nan 0.000 0.282 106 P C -0.391 176.720 177.300 -0.315 0.000 1.249 106 P CA -0.489 62.513 63.100 -0.164 0.000 0.806 106 P CB 1.813 33.476 31.700 -0.062 0.000 0.984 107 L N 2.839 123.792 121.223 -0.450 0.000 2.559 107 L HA 0.009 4.273 4.340 -0.127 0.000 0.274 107 L C 1.113 177.881 176.870 -0.170 0.000 1.205 107 L CA 0.711 55.238 54.840 -0.521 0.000 0.907 107 L CB -1.273 40.438 42.059 -0.579 0.000 1.153 107 L HN 0.466 nan 8.230 nan 0.000 0.490 108 D N 3.769 124.181 120.400 0.019 0.000 2.458 108 D HA -0.055 4.509 4.640 -0.127 0.000 0.243 108 D C 0.776 177.097 176.300 0.035 0.000 1.146 108 D CA -0.201 53.805 54.000 0.010 0.000 0.877 108 D CB 1.022 41.728 40.800 -0.157 0.000 1.176 108 D HN 0.384 nan 8.370 nan 0.000 0.461 109 K N 3.448 123.851 120.400 0.004 0.000 2.155 109 K HA -0.078 4.166 4.320 -0.127 0.000 0.203 109 K C 1.635 178.242 176.600 0.010 0.000 1.052 109 K CA 0.799 57.093 56.287 0.011 0.000 0.948 109 K CB 0.142 32.643 32.500 0.002 0.000 0.728 109 K HN 0.459 nan 8.250 nan 0.000 0.448 110 R N 0.347 120.838 120.500 -0.014 0.000 2.312 110 R HA 0.206 4.469 4.340 -0.127 0.000 0.205 110 R C 0.571 176.832 176.300 -0.065 0.000 0.904 110 R CA -0.126 55.963 56.100 -0.018 0.000 1.052 110 R CB 0.401 30.707 30.300 0.009 0.000 1.014 110 R HN -0.001 nan 8.270 nan 0.000 0.503 111 A N 1.167 123.880 122.820 -0.178 0.000 2.425 111 A HA 0.077 4.321 4.320 -0.127 0.000 0.242 111 A C 0.479 177.907 177.584 -0.260 0.000 1.077 111 A CA 0.149 51.989 52.037 -0.329 0.000 0.781 111 A CB 0.503 19.031 19.000 -0.787 0.000 1.020 111 A HN 0.068 nan 8.150 nan 0.000 0.494 112 K N -0.034 120.222 120.400 -0.240 0.000 2.370 112 K HA 0.156 4.400 4.320 -0.127 0.000 0.194 112 K C 0.228 176.732 176.600 -0.160 0.000 1.070 112 K CA 1.051 57.255 56.287 -0.138 0.000 0.998 112 K CB 0.491 32.953 32.500 -0.062 0.000 0.911 112 K HN 0.832 nan 8.250 nan 0.000 0.533 113 S N -1.087 114.422 115.700 -0.319 0.000 2.625 113 S HA 0.699 5.093 4.470 -0.127 0.000 0.271 113 S C -1.232 173.148 174.600 -0.366 0.000 1.161 113 S CA -1.048 57.045 58.200 -0.178 0.000 0.820 113 S CB 1.123 64.331 63.200 0.014 0.000 1.137 113 S HN -0.073 nan 8.310 nan 0.000 0.470 114 F N 0.065 120.173 119.950 0.263 0.000 2.569 114 F HA 0.594 5.044 4.527 -0.127 0.000 0.312 114 F C -0.563 175.442 175.800 0.342 0.000 1.109 114 F CA -0.811 57.379 58.000 0.317 0.000 0.919 114 F CB 1.744 40.893 39.000 0.249 0.000 1.211 114 F HN 0.508 nan 8.300 nan 0.000 0.446 115 I N 4.746 125.641 120.570 0.542 0.000 2.330 115 I HA 0.375 4.468 4.170 -0.127 0.000 0.289 115 I C -0.942 175.457 176.117 0.469 0.000 1.001 115 I CA -0.432 61.163 61.300 0.491 0.000 1.193 115 I CB 1.023 39.297 38.000 0.457 0.000 1.345 115 I HN 0.358 nan 8.210 nan 0.000 0.461 116 L N 7.233 128.707 121.223 0.418 0.000 2.296 116 L HA 0.608 4.871 4.340 -0.127 0.000 0.286 116 L C -0.665 176.400 176.870 0.326 0.000 1.023 116 L CA -0.922 54.103 54.840 0.308 0.000 0.812 116 L CB 1.694 43.847 42.059 0.157 0.000 1.223 116 L HN 0.243 nan 8.230 nan 0.000 0.421 117 V N 2.383 122.469 119.914 0.287 0.000 2.407 117 V HA 0.713 4.757 4.120 -0.127 0.000 0.291 117 V C 0.082 176.296 176.094 0.200 0.000 1.018 117 V CA -0.479 61.999 62.300 0.296 0.000 0.842 117 V CB 1.499 33.486 31.823 0.272 0.000 0.996 117 V HN 0.857 nan 8.190 nan 0.000 0.426 118 A N 3.485 126.419 122.820 0.190 0.000 2.331 118 A HA 0.885 5.129 4.320 -0.127 0.000 0.320 118 A C 0.203 177.931 177.584 0.241 0.000 1.138 118 A CA -0.280 51.834 52.037 0.128 0.000 0.790 118 A CB 1.541 20.506 19.000 -0.059 0.000 1.206 118 A HN 1.053 nan 8.150 nan 0.000 0.470 119 G N 1.042 109.946 108.800 0.174 0.000 2.437 119 G HA2 0.625 4.509 3.960 -0.127 0.000 0.315 119 G HA3 0.625 4.509 3.960 -0.127 0.000 0.315 119 G C 0.621 175.632 174.900 0.186 0.000 1.210 119 G CA 0.454 45.674 45.100 0.200 0.000 0.943 119 G HN 2.102 nan 8.290 nan 0.000 0.471 120 G N 2.133 111.092 108.800 0.265 0.000 2.574 120 G HA2 -0.290 3.593 3.960 -0.127 0.000 0.286 120 G HA3 -0.290 3.593 3.960 -0.127 0.000 0.286 120 G C 1.192 176.254 174.900 0.271 0.000 1.212 120 G CA 0.555 45.795 45.100 0.233 0.000 0.979 120 G HN 1.307 nan 8.290 nan 0.000 0.557 121 I N 3.118 123.815 120.570 0.211 0.000 3.241 121 I HA 0.200 4.293 4.170 -0.127 0.000 0.280 121 I C 2.566 178.824 176.117 0.235 0.000 1.320 121 I CA 1.910 63.367 61.300 0.262 0.000 1.413 121 I CB -0.579 37.608 38.000 0.313 0.000 1.060 121 I HN 0.756 nan 8.210 nan 0.000 0.500 122 G N 0.117 108.917 108.800 -0.000 0.000 2.708 122 G HA2 -0.220 3.664 3.960 -0.127 0.000 0.210 122 G HA3 -0.220 3.664 3.960 -0.127 0.000 0.210 122 G C 1.548 176.430 174.900 -0.031 0.000 1.141 122 G CA 0.406 45.368 45.100 -0.230 0.000 0.788 122 G HN 0.443 nan 8.290 nan 0.000 0.531 123 I N 2.350 122.936 120.570 0.028 0.000 2.315 123 I HA -0.209 3.884 4.170 -0.127 0.000 0.251 123 I C 2.977 179.086 176.117 -0.014 0.000 1.125 123 I CA 2.193 63.425 61.300 -0.113 0.000 1.392 123 I CB -0.441 37.463 38.000 -0.160 0.000 1.065 123 I HN 0.271 nan 8.210 nan 0.000 0.424 124 T N -0.953 113.699 114.554 0.164 0.000 2.777 124 T HA 0.007 4.281 4.350 -0.127 0.000 0.266 124 T C -0.287 174.466 174.700 0.089 0.000 1.040 124 T CA 1.155 63.352 62.100 0.162 0.000 1.141 124 T CB -2.135 66.898 68.868 0.275 0.000 0.868 124 T HN 0.319 nan 8.240 nan 0.000 0.444 125 P HA 0.092 nan 4.420 nan 0.000 0.222 125 P C 1.666 178.971 177.300 0.009 0.000 1.153 125 P CA 0.802 63.985 63.100 0.139 0.000 0.798 125 P CB -0.169 31.724 31.700 0.322 0.000 0.796 126 M N -0.913 118.672 119.600 -0.026 0.000 2.200 126 M HA -0.022 4.382 4.480 -0.127 0.000 0.265 126 M C 2.362 178.511 176.300 -0.252 0.000 1.066 126 M CA 0.994 56.215 55.300 -0.132 0.000 1.127 126 M CB -1.563 30.979 32.600 -0.096 0.000 1.379 126 M HN -0.018 nan 8.290 nan 0.000 0.420 127 L N 0.513 121.569 121.223 -0.277 0.000 2.017 127 L HA -0.220 4.044 4.340 -0.127 0.000 0.208 127 L C 2.712 179.396 176.870 -0.310 0.000 1.073 127 L CA 1.955 56.561 54.840 -0.390 0.000 0.745 127 L CB -0.328 41.422 42.059 -0.514 0.000 0.894 127 L HN 0.430 nan 8.230 nan 0.000 0.432 128 S N -0.797 114.779 115.700 -0.206 0.000 2.399 128 S HA -0.231 4.163 4.470 -0.127 0.000 0.231 128 S C 1.882 176.363 174.600 -0.198 0.000 1.022 128 S CA 1.183 59.306 58.200 -0.129 0.000 0.983 128 S CB -0.331 62.860 63.200 -0.014 0.000 0.803 128 S HN 0.402 nan 8.310 nan 0.000 0.480 129 M N 1.338 120.763 119.600 -0.292 0.000 2.156 129 M HA 0.115 4.519 4.480 -0.127 0.000 0.264 129 M C 2.765 178.752 176.300 -0.521 0.000 1.067 129 M CA 1.336 56.374 55.300 -0.438 0.000 1.131 129 M CB -0.620 31.641 32.600 -0.565 0.000 1.368 129 M HN 0.536 nan 8.290 nan 0.000 0.416 130 A N 0.666 123.151 122.820 -0.557 0.000 1.902 130 A HA -0.172 4.072 4.320 -0.127 0.000 0.217 130 A C 2.146 179.547 177.584 -0.306 0.000 1.181 130 A CA 1.598 53.175 52.037 -0.767 0.000 0.623 130 A CB -0.637 18.009 19.000 -0.589 0.000 0.818 130 A HN 0.416 nan 8.150 nan 0.000 0.443 131 R N -0.955 119.474 120.500 -0.118 0.000 2.081 131 R HA -0.189 4.075 4.340 -0.127 0.000 0.235 131 R C 2.562 178.829 176.300 -0.054 0.000 1.131 131 R CA 1.721 57.847 56.100 0.044 0.000 0.960 131 R CB -0.351 29.952 30.300 0.006 0.000 0.856 131 R HN 0.789 nan 8.270 nan 0.000 0.436 132 Q N 0.877 120.588 119.800 -0.148 0.000 2.079 132 Q HA -0.110 4.154 4.340 -0.127 0.000 0.200 132 Q C 2.133 178.042 176.000 -0.151 0.000 0.974 132 Q CA 1.108 56.816 55.803 -0.160 0.000 0.840 132 Q CB 0.047 28.659 28.738 -0.209 0.000 0.898 132 Q HN 0.331 nan 8.270 nan 0.000 0.430 133 L N 0.147 121.243 121.223 -0.212 0.000 2.083 133 L HA -0.187 4.076 4.340 -0.127 0.000 0.209 133 L C 2.712 179.588 176.870 0.011 0.000 1.083 133 L CA 0.824 55.590 54.840 -0.122 0.000 0.752 133 L CB -0.371 41.571 42.059 -0.195 0.000 0.899 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 R N 0.143 120.654 120.500 0.019 0.000 2.073 134 R HA -0.108 4.156 4.340 -0.127 0.000 0.234 134 R C 2.310 178.602 176.300 -0.014 0.000 1.134 134 R CA 1.593 57.715 56.100 0.037 0.000 0.952 134 R CB -0.913 29.382 30.300 -0.008 0.000 0.850 134 R HN 0.353 nan 8.270 nan 0.000 0.433 135 A N 0.899 123.700 122.820 -0.031 0.000 1.972 135 A HA -0.181 4.063 4.320 -0.127 0.000 0.219 135 A C 2.092 179.654 177.584 -0.037 0.000 1.169 135 A CA 1.541 53.555 52.037 -0.039 0.000 0.635 135 A CB -0.338 18.632 19.000 -0.050 0.000 0.810 135 A HN 0.449 nan 8.150 nan 0.000 0.446 136 E N -1.211 118.968 120.200 -0.035 0.000 2.107 136 E HA 0.095 4.369 4.350 -0.127 0.000 0.191 136 E C 1.334 177.930 176.600 -0.006 0.000 0.982 136 E CA 0.815 57.200 56.400 -0.026 0.000 0.809 136 E CB -0.233 29.450 29.700 -0.029 0.000 0.756 136 E HN 0.712 nan 8.360 nan 0.000 0.459 137 G N 0.257 109.062 108.800 0.009 0.000 2.148 137 G HA2 -0.246 3.638 3.960 -0.127 0.000 0.254 137 G HA3 -0.246 3.638 3.960 -0.127 0.000 0.254 137 G C 0.601 175.516 174.900 0.024 0.000 0.981 137 G CA 0.658 45.766 45.100 0.013 0.000 0.670 137 G HN 0.314 nan 8.290 nan 0.000 0.528 138 L N -0.848 120.400 121.223 0.042 0.000 2.526 138 L HA 0.501 4.765 4.340 -0.127 0.000 0.210 138 L C 1.623 178.534 176.870 0.069 0.000 1.048 138 L CA 1.065 55.931 54.840 0.043 0.000 0.852 138 L CB 0.127 42.207 42.059 0.036 0.000 1.128 138 L HN 0.291 nan 8.230 nan 0.000 0.482 139 R N -0.767 119.805 120.500 0.120 0.000 2.589 139 R HA 0.568 4.831 4.340 -0.127 0.000 0.293 139 R C -0.186 176.258 176.300 0.238 0.000 0.963 139 R CA -0.390 55.812 56.100 0.171 0.000 0.905 139 R CB 1.721 32.173 30.300 0.253 0.000 1.144 139 R HN 0.117 nan 8.270 nan 0.000 0.459 140 S N 1.871 117.692 115.700 0.201 0.000 2.616 140 S HA 0.689 5.083 4.470 -0.127 0.000 0.277 140 S C -0.355 174.448 174.600 0.337 0.000 1.234 140 S CA -0.732 57.577 58.200 0.181 0.000 1.028 140 S CB 0.713 63.941 63.200 0.045 0.000 0.988 140 S HN 0.523 nan 8.310 nan 0.000 0.522 141 F N -1.150 118.897 119.950 0.161 0.000 2.643 141 F HA 0.879 5.330 4.527 -0.127 0.000 0.314 141 F C -0.838 175.035 175.800 0.121 0.000 1.096 141 F CA -1.378 56.741 58.000 0.198 0.000 0.953 141 F CB 1.484 40.595 39.000 0.185 0.000 1.345 141 F HN 0.682 nan 8.300 nan 0.000 0.468 142 R N 1.933 122.553 120.500 0.200 0.000 2.628 142 R HA 0.729 4.993 4.340 -0.127 0.000 0.288 142 R C -2.209 174.175 176.300 0.139 0.000 0.980 142 R CA -0.823 55.276 56.100 -0.002 0.000 0.891 142 R CB 1.879 32.148 30.300 -0.051 0.000 1.188 142 R HN 0.898 nan 8.270 nan 0.000 0.450 143 L N 4.880 126.121 121.223 0.031 0.000 2.298 143 L HA 0.489 4.753 4.340 -0.127 0.000 0.284 143 L C -1.729 175.019 176.870 -0.202 0.000 1.013 143 L CA -0.355 54.515 54.840 0.051 0.000 0.824 143 L CB 0.806 42.955 42.059 0.151 0.000 1.221 143 L HN 0.601 nan 8.230 nan 0.000 0.418 144 Y N 5.436 125.817 120.300 0.135 0.000 2.341 144 Y HA 0.409 4.883 4.550 -0.127 0.000 0.340 144 Y C -0.765 175.204 175.900 0.115 0.000 0.997 144 Y CA -0.052 58.079 58.100 0.051 0.000 1.149 144 Y CB 0.987 39.466 38.460 0.032 0.000 1.171 144 Y HN 0.481 nan 8.280 nan 0.000 0.494 145 Y N 4.909 125.210 120.300 0.002 0.000 2.376 145 Y HA 0.517 4.990 4.550 -0.127 0.000 0.326 145 Y C -1.902 173.987 175.900 -0.019 0.000 0.970 145 Y CA -2.344 55.765 58.100 0.015 0.000 1.248 145 Y CB 0.644 39.103 38.460 -0.001 0.000 1.117 145 Y HN 0.536 nan 8.280 nan 0.000 0.476 146 L N 6.478 127.838 121.223 0.228 0.000 2.280 146 L HA 0.610 4.874 4.340 -0.127 0.000 0.287 146 L C 0.339 177.233 176.870 0.041 0.000 1.023 146 L CA -0.099 54.788 54.840 0.079 0.000 0.819 146 L CB 1.619 43.785 42.059 0.179 0.000 1.212 146 L HN 0.749 nan 8.230 nan 0.000 0.420 147 T N -1.195 113.317 114.554 -0.069 0.000 2.716 147 T HA 0.471 4.745 4.350 -0.127 0.000 0.286 147 T C 0.813 175.533 174.700 0.034 0.000 1.052 147 T CA -0.778 61.314 62.100 -0.013 0.000 1.024 147 T CB 1.694 70.506 68.868 -0.093 0.000 1.349 147 T HN 0.414 nan 8.240 nan 0.000 0.525 148 R N 0.458 120.945 120.500 -0.023 0.000 2.066 148 R HA 0.150 4.413 4.340 -0.127 0.000 0.224 148 R C -0.511 175.584 176.300 -0.342 0.000 1.122 148 R CA 1.636 57.669 56.100 -0.112 0.000 0.974 148 R CB -0.162 30.090 30.300 -0.080 0.000 0.871 148 R HN 0.892 nan 8.270 nan 0.000 0.435 149 D N -3.748 116.388 120.400 -0.440 0.000 2.671 149 D HA 0.172 4.736 4.640 -0.127 0.000 0.273 149 D C -2.420 173.335 176.300 -0.909 0.000 1.264 149 D CA -1.571 51.917 54.000 -0.852 0.000 0.788 149 D CB 1.056 41.584 40.800 -0.454 0.000 1.324 149 D HN -0.306 nan 8.370 nan 0.000 0.424 150 P HA -0.101 nan 4.420 nan 0.000 0.216 150 P C 0.698 177.557 177.300 -0.734 0.000 1.150 150 P CA 1.354 63.796 63.100 -1.096 0.000 0.837 150 P CB 0.228 31.191 31.700 -1.229 0.000 0.786 151 E N -0.697 119.208 120.200 -0.490 0.000 2.110 151 E HA -0.070 4.203 4.350 -0.127 0.000 0.193 151 E C 2.008 178.458 176.600 -0.251 0.000 0.988 151 E CA 1.485 57.692 56.400 -0.321 0.000 0.804 151 E CB -1.223 28.335 29.700 -0.235 0.000 0.745 151 E HN 0.229 nan 8.360 nan 0.000 0.458 152 G N -0.208 108.452 108.800 -0.234 0.000 3.371 152 G HA2 0.022 3.906 3.960 -0.127 0.000 0.248 152 G HA3 0.022 3.906 3.960 -0.127 0.000 0.248 152 G C -0.135 174.700 174.900 -0.110 0.000 1.161 152 G CA -0.208 44.801 45.100 -0.152 0.000 0.796 152 G HN 0.024 nan 8.290 nan 0.000 0.539 153 T N 1.783 116.263 114.554 -0.124 0.000 2.781 153 T HA 0.581 4.855 4.350 -0.127 0.000 0.305 153 T C 0.541 175.279 174.700 0.064 0.000 1.001 153 T CA -0.271 61.823 62.100 -0.009 0.000 0.950 153 T CB 1.357 70.276 68.868 0.085 0.000 0.955 153 T HN 0.334 nan 8.240 nan 0.000 0.471 154 A N 2.958 125.819 122.820 0.069 0.000 2.462 154 A HA 0.536 4.780 4.320 -0.127 0.000 0.243 154 A C 0.439 178.015 177.584 -0.013 0.000 1.076 154 A CA -0.148 51.780 52.037 -0.181 0.000 0.773 154 A CB -0.752 18.029 19.000 -0.365 0.000 1.010 154 A HN 0.896 nan 8.150 nan 0.000 0.493 155 F N -0.369 119.658 119.950 0.128 0.000 2.988 155 F HA -0.265 4.186 4.527 -0.127 0.000 0.287 155 F C 0.672 176.540 175.800 0.114 0.000 0.781 155 F CA 0.841 58.887 58.000 0.076 0.000 1.221 155 F CB -2.681 36.309 39.000 -0.016 0.000 1.392 155 F HN 0.667 nan 8.300 nan 0.000 0.425 156 F N 1.690 121.717 119.950 0.128 0.000 2.069 156 F HA -0.232 4.218 4.527 -0.127 0.000 0.298 156 F C 2.270 178.126 175.800 0.094 0.000 1.113 156 F CA 2.601 60.662 58.000 0.101 0.000 1.214 156 F CB -0.191 38.825 39.000 0.027 0.000 0.978 156 F HN 0.037 nan 8.300 nan 0.000 0.474 157 D N -0.089 120.422 120.400 0.186 0.000 2.117 157 D HA -0.218 4.346 4.640 -0.127 0.000 0.197 157 D C 2.142 178.469 176.300 0.045 0.000 0.987 157 D CA 1.548 55.604 54.000 0.094 0.000 0.829 157 D CB -0.501 40.385 40.800 0.143 0.000 0.961 157 D HN 0.539 nan 8.370 nan 0.000 0.460 158 E N 0.480 120.729 120.200 0.082 0.000 2.072 158 E HA -0.099 4.174 4.350 -0.127 0.000 0.191 158 E C 2.134 178.750 176.600 0.028 0.000 0.985 158 E CA 0.500 56.954 56.400 0.089 0.000 0.801 158 E CB 0.033 29.774 29.700 0.068 0.000 0.750 158 E HN 0.210 nan 8.360 nan 0.000 0.452 159 L N 0.472 121.629 121.223 -0.110 0.000 2.554 159 L HA 0.009 4.272 4.340 -0.127 0.000 0.226 159 L C 2.136 178.974 176.870 -0.054 0.000 1.137 159 L CA 1.079 55.823 54.840 -0.160 0.000 0.863 159 L CB -0.085 41.880 42.059 -0.158 0.000 0.985 159 L HN 0.271 nan 8.230 nan 0.000 0.451 160 T N -4.387 110.072 114.554 -0.158 0.000 3.086 160 T HA 0.064 4.338 4.350 -0.127 0.000 0.250 160 T C 1.058 175.745 174.700 -0.023 0.000 1.074 160 T CA 0.097 62.094 62.100 -0.172 0.000 0.988 160 T CB -0.084 68.532 68.868 -0.420 0.000 0.988 160 T HN 0.260 nan 8.240 nan 0.000 0.530 161 S N 1.222 116.962 115.700 0.068 0.000 2.596 161 S HA 0.124 4.518 4.470 -0.127 0.000 0.260 161 S C 0.737 175.393 174.600 0.093 0.000 1.336 161 S CA -0.408 57.851 58.200 0.098 0.000 0.993 161 S CB 0.530 63.823 63.200 0.155 0.000 0.923 161 S HN 0.109 nan 8.310 nan 0.000 0.567 162 D N 0.548 120.978 120.400 0.049 0.000 2.149 162 D HA -0.128 4.435 4.640 -0.127 0.000 0.198 162 D C 1.754 178.038 176.300 -0.026 0.000 0.990 162 D CA 1.472 55.479 54.000 0.012 0.000 0.839 162 D CB -0.420 40.378 40.800 -0.004 0.000 0.948 162 D HN 0.851 nan 8.370 nan 0.000 0.460 163 E N -0.954 119.217 120.200 -0.049 0.000 2.130 163 E HA -0.191 4.082 4.350 -0.127 0.000 0.196 163 E C 1.274 177.647 176.600 -0.379 0.000 0.998 163 E CA 1.131 57.383 56.400 -0.247 0.000 0.806 163 E CB 0.028 29.536 29.700 -0.320 0.000 0.738 163 E HN 0.401 nan 8.360 nan 0.000 0.459 164 W N -0.291 121.004 121.300 -0.010 0.000 2.901 164 W HA 0.171 4.755 4.660 -0.127 0.000 0.281 164 W C 2.170 178.668 176.519 -0.035 0.000 1.167 164 W CA -0.066 57.276 57.345 -0.006 0.000 1.506 164 W CB 0.276 29.741 29.460 0.009 0.000 0.985 164 W HN 0.002 nan 8.180 nan 0.000 0.590 165 R N 0.217 120.805 120.500 0.146 0.000 2.241 165 R HA -0.049 4.215 4.340 -0.127 0.000 0.224 165 R C 1.225 177.539 176.300 0.022 0.000 1.101 165 R CA 1.800 57.943 56.100 0.071 0.000 0.995 165 R CB -0.799 29.521 30.300 0.034 0.000 0.870 165 R HN -0.074 nan 8.270 nan 0.000 0.463 166 S N 0.783 116.480 115.700 -0.004 0.000 2.436 166 S HA -0.020 4.374 4.470 -0.127 0.000 0.228 166 S C 0.767 175.314 174.600 -0.090 0.000 1.014 166 S CA 0.939 59.110 58.200 -0.049 0.000 0.950 166 S CB 0.145 63.300 63.200 -0.074 0.000 0.784 166 S HN 0.394 nan 8.310 nan 0.000 0.504 167 D N 0.834 121.183 120.400 -0.085 0.000 2.417 167 D HA 0.167 4.731 4.640 -0.127 0.000 0.207 167 D C 0.390 176.639 176.300 -0.085 0.000 1.075 167 D CA 0.253 54.134 54.000 -0.199 0.000 0.851 167 D CB 0.873 41.398 40.800 -0.460 0.000 0.976 167 D HN 0.363 nan 8.370 nan 0.000 0.505 168 V N -0.717 119.208 119.914 0.019 0.000 2.628 168 V HA 0.556 4.600 4.120 -0.127 0.000 0.306 168 V C -0.901 175.157 176.094 -0.059 0.000 1.045 168 V CA -0.747 61.550 62.300 -0.005 0.000 0.905 168 V CB 2.692 34.565 31.823 0.082 0.000 0.997 168 V HN -0.219 nan 8.190 nan 0.000 0.436 169 K N 5.543 125.867 120.400 -0.126 0.000 2.483 169 K HA 0.635 4.878 4.320 -0.127 0.000 0.256 169 K C -1.207 175.366 176.600 -0.044 0.000 0.961 169 K CA -0.608 55.630 56.287 -0.082 0.000 0.873 169 K CB 1.430 33.858 32.500 -0.121 0.000 1.107 169 K HN 0.851 nan 8.250 nan 0.000 0.432 170 I N 3.723 124.261 120.570 -0.052 0.000 2.321 170 I HA 0.205 4.299 4.170 -0.127 0.000 0.291 170 I C -0.435 175.541 176.117 -0.235 0.000 0.998 170 I CA -0.892 60.315 61.300 -0.155 0.000 1.227 170 I CB 1.166 39.051 38.000 -0.191 0.000 1.368 170 I HN 0.630 nan 8.210 nan 0.000 0.466 171 H N 5.364 124.193 119.070 -0.402 0.000 2.505 171 H HA 0.466 4.946 4.556 -0.127 0.000 0.338 171 H C -1.301 173.782 175.328 -0.409 0.000 1.057 171 H CA -0.461 55.395 56.048 -0.320 0.000 1.202 171 H CB 0.906 30.553 29.762 -0.191 0.000 1.466 171 H HN 0.537 nan 8.280 nan 0.000 0.499 172 H N 3.104 121.841 119.070 -0.555 0.000 2.481 172 H HA 0.143 4.623 4.556 -0.127 0.000 0.333 172 H C -0.037 174.903 175.328 -0.647 0.000 1.066 172 H CA -0.578 55.139 56.048 -0.552 0.000 1.209 172 H CB 1.467 30.877 29.762 -0.585 0.000 1.445 172 H HN 0.794 nan 8.280 nan 0.000 0.488 173 D N 1.091 121.348 120.400 -0.239 0.000 2.360 173 D HA -0.046 4.518 4.640 -0.127 0.000 0.210 173 D C 0.099 176.437 176.300 0.063 0.000 1.047 173 D CA -0.188 53.789 54.000 -0.039 0.000 0.854 173 D CB -0.159 40.714 40.800 0.121 0.000 0.936 173 D HN 0.770 nan 8.370 nan 0.000 0.514 174 H N -0.870 118.194 119.070 -0.009 0.000 2.822 174 H HA -0.132 4.348 4.556 -0.127 0.000 0.295 174 H C 1.467 176.792 175.328 -0.005 0.000 1.151 174 H CA 0.840 56.874 56.048 -0.023 0.000 1.151 174 H CB -1.324 28.420 29.762 -0.030 0.000 1.343 174 H HN 0.483 nan 8.280 nan 0.000 0.382 175 G N -0.195 108.652 108.800 0.078 0.000 2.176 175 G HA2 -0.318 3.566 3.960 -0.127 0.000 0.253 175 G HA3 -0.318 3.566 3.960 -0.127 0.000 0.253 175 G C -0.121 174.825 174.900 0.075 0.000 0.979 175 G CA 0.234 45.374 45.100 0.067 0.000 0.641 175 G HN 0.621 nan 8.290 nan 0.000 0.530 176 D N 0.605 121.061 120.400 0.094 0.000 2.347 176 D HA 0.548 5.112 4.640 -0.127 0.000 0.235 176 D C -0.426 175.933 176.300 0.099 0.000 1.149 176 D CA -2.265 51.787 54.000 0.087 0.000 0.850 176 D CB 1.256 42.108 40.800 0.087 0.000 1.061 176 D HN 0.061 nan 8.370 nan 0.000 0.487 177 P HA -0.143 nan 4.420 nan 0.000 0.217 177 P C 0.904 178.264 177.300 0.100 0.000 1.148 177 P CA 1.269 64.424 63.100 0.092 0.000 0.834 177 P CB 0.234 31.977 31.700 0.072 0.000 0.783 178 T N -1.098 113.509 114.554 0.088 0.000 3.023 178 T HA -0.020 4.253 4.350 -0.127 0.000 0.266 178 T C 0.877 175.640 174.700 0.105 0.000 1.093 178 T CA 0.694 62.844 62.100 0.083 0.000 1.129 178 T CB -0.316 68.590 68.868 0.063 0.000 0.899 178 T HN 0.133 nan 8.240 nan 0.000 0.491 179 K N 2.695 123.177 120.400 0.138 0.000 2.715 179 K HA 0.489 4.733 4.320 -0.127 0.000 0.248 179 K C 0.120 176.896 176.600 0.293 0.000 1.276 179 K CA -0.164 56.240 56.287 0.196 0.000 1.209 179 K CB -0.480 32.138 32.500 0.197 0.000 1.509 179 K HN 0.298 nan 8.250 nan 0.000 0.261 180 A N 1.398 124.324 122.820 0.177 0.000 2.371 180 A HA 0.318 4.561 4.320 -0.127 0.000 0.257 180 A C -0.420 177.118 177.584 -0.076 0.000 1.089 180 A CA -0.512 51.597 52.037 0.119 0.000 0.794 180 A CB 0.185 19.236 19.000 0.085 0.000 1.029 180 A HN 0.473 nan 8.150 nan 0.000 0.488 181 F N 1.334 121.021 119.950 -0.438 0.000 2.412 181 F HA 0.287 4.738 4.527 -0.127 0.000 0.348 181 F C 0.438 175.907 175.800 -0.551 0.000 1.102 181 F CA -0.631 56.905 58.000 -0.774 0.000 1.196 181 F CB 0.860 39.224 39.000 -1.060 0.000 1.144 181 F HN 0.593 nan 8.300 nan 0.000 0.541 182 D N 5.452 125.106 120.400 -1.244 0.000 2.416 182 D HA 0.016 4.580 4.640 -0.127 0.000 0.240 182 D C 0.586 176.398 176.300 -0.813 0.000 1.250 182 D CA 0.358 53.898 54.000 -0.766 0.000 0.967 182 D CB -0.348 40.127 40.800 -0.542 0.000 1.059 182 D HN 0.395 nan 8.370 nan 0.000 0.512 183 F N 1.625 121.466 119.950 -0.182 0.000 2.456 183 F HA 0.054 4.505 4.527 -0.127 0.000 0.298 183 F C 1.992 177.834 175.800 0.071 0.000 1.104 183 F CA 0.062 58.047 58.000 -0.025 0.000 1.435 183 F CB -0.304 38.867 39.000 0.286 0.000 1.078 183 F HN 0.570 nan 8.300 nan 0.000 0.546 184 W N 0.506 121.884 121.300 0.131 0.000 2.363 184 W HA -0.224 4.360 4.660 -0.127 0.000 0.296 184 W C 1.947 178.513 176.519 0.078 0.000 1.212 184 W CA 1.536 58.968 57.345 0.146 0.000 1.260 184 W CB -0.146 29.363 29.460 0.081 0.000 1.131 184 W HN -0.102 nan 8.180 nan 0.000 0.530 185 S N 0.687 116.239 115.700 -0.246 0.000 2.382 185 S HA -0.182 4.212 4.470 -0.127 0.000 0.228 185 S C 1.724 176.138 174.600 -0.310 0.000 1.027 185 S CA 1.529 59.528 58.200 -0.336 0.000 0.991 185 S CB -0.641 62.417 63.200 -0.236 0.000 0.823 185 S HN 0.138 nan 8.310 nan 0.000 0.469 186 V N 0.439 120.148 119.914 -0.341 0.000 2.343 186 V HA -0.102 3.942 4.120 -0.127 0.000 0.247 186 V C 1.480 177.357 176.094 -0.362 0.000 1.051 186 V CA 1.616 63.639 62.300 -0.462 0.000 1.036 186 V CB -0.604 30.695 31.823 -0.873 0.000 0.654 186 V HN 0.451 nan 8.190 nan 0.000 0.451 187 F N -0.489 119.491 119.950 0.050 0.000 2.678 187 F HA 0.244 4.695 4.527 -0.127 0.000 0.305 187 F C 1.989 177.920 175.800 0.219 0.000 1.090 187 F CA -0.276 57.876 58.000 0.253 0.000 1.272 187 F CB -0.347 38.771 39.000 0.196 0.000 1.060 187 F HN 0.158 nan 8.300 nan 0.000 0.576 188 E N 1.180 121.199 120.200 -0.301 0.000 2.049 188 E HA -0.173 4.101 4.350 -0.127 0.000 0.198 188 E C 0.297 176.858 176.600 -0.066 0.000 1.007 188 E CA 1.224 57.146 56.400 -0.797 0.000 0.809 188 E CB 0.185 29.268 29.700 -1.029 0.000 0.749 188 E HN 0.057 nan 8.360 nan 0.000 0.450 189 K N 0.939 121.315 120.400 -0.039 0.000 2.244 189 K HA 0.236 4.480 4.320 -0.127 0.000 0.260 189 K C -0.926 175.545 176.600 -0.215 0.000 0.951 189 K CA -0.400 55.844 56.287 -0.071 0.000 0.826 189 K CB 1.948 34.397 32.500 -0.084 0.000 1.108 189 K HN -0.077 nan 8.250 nan 0.000 0.433 190 S N 2.630 117.979 115.700 -0.586 0.000 2.452 190 S HA 0.186 4.580 4.470 -0.127 0.000 0.284 190 S C -0.286 173.970 174.600 -0.574 0.000 1.171 190 S CA -0.531 56.963 58.200 -1.176 0.000 1.064 190 S CB 0.255 62.531 63.200 -1.540 0.000 0.967 190 S HN 0.352 nan 8.310 nan 0.000 0.484 191 K N 4.246 124.405 120.400 -0.402 0.000 2.154 191 K HA 0.383 4.626 4.320 -0.127 0.000 0.264 191 K C -2.521 173.965 176.600 -0.189 0.000 1.008 191 K CA -1.889 54.278 56.287 -0.200 0.000 0.937 191 K CB 0.399 32.852 32.500 -0.077 0.000 1.002 191 K HN 0.402 nan 8.250 nan 0.000 0.469 192 P HA 0.041 nan 4.420 nan 0.000 0.276 192 P C -0.705 176.570 177.300 -0.042 0.000 1.230 192 P CA 0.219 63.265 63.100 -0.090 0.000 0.776 192 P CB 1.000 32.660 31.700 -0.066 0.000 0.888 193 A N 1.776 124.593 122.820 -0.006 0.000 2.826 193 A HA -0.271 3.973 4.320 -0.127 0.000 0.274 193 A C 0.504 178.145 177.584 0.095 0.000 1.443 193 A CA 0.838 52.917 52.037 0.069 0.000 0.833 193 A CB -2.518 16.495 19.000 0.021 0.000 1.023 193 A HN 0.650 nan 8.150 nan 0.000 0.600 194 Q N 0.366 120.221 119.800 0.092 0.000 2.296 194 Q HA 0.463 4.727 4.340 -0.127 0.000 0.257 194 Q C -0.198 176.018 176.000 0.360 0.000 0.942 194 Q CA -0.431 55.471 55.803 0.165 0.000 0.939 194 Q CB 0.473 29.311 28.738 0.168 0.000 1.198 194 Q HN 0.721 nan 8.270 nan 0.000 0.429 195 H N 1.760 120.902 119.070 0.119 0.000 2.533 195 H HA 0.447 4.927 4.556 -0.127 0.000 0.343 195 H C -0.869 174.634 175.328 0.292 0.000 1.160 195 H CA -0.923 55.268 56.048 0.238 0.000 1.218 195 H CB 1.949 31.903 29.762 0.319 0.000 1.566 195 H HN 0.345 nan 8.280 nan 0.000 0.522 196 V N 3.458 123.446 119.914 0.125 0.000 2.459 196 V HA 0.187 4.231 4.120 -0.127 0.000 0.295 196 V C -1.015 175.006 176.094 -0.122 0.000 1.029 196 V CA -0.647 61.661 62.300 0.015 0.000 0.874 196 V CB 0.953 32.549 31.823 -0.379 0.000 0.985 196 V HN 0.567 nan 8.190 nan 0.000 0.438 197 Y N 2.776 123.127 120.300 0.085 0.000 2.393 197 Y HA 0.674 5.148 4.550 -0.127 0.000 0.341 197 Y C 0.071 175.988 175.900 0.029 0.000 0.988 197 Y CA -0.520 57.593 58.100 0.022 0.000 1.078 197 Y CB 1.995 40.404 38.460 -0.086 0.000 1.203 197 Y HN 0.698 nan 8.280 nan 0.000 0.453 198 C N 3.410 122.796 119.300 0.143 0.000 2.535 198 C HA 0.800 5.184 4.460 -0.127 0.000 0.319 198 C C -1.080 174.049 174.990 0.232 0.000 1.171 198 C CA -0.808 58.298 59.018 0.145 0.000 1.394 198 C CB -0.030 27.739 27.740 0.049 0.000 1.990 198 C HN 0.995 nan 8.230 nan 0.000 0.466 199 C N 5.331 124.718 119.300 0.144 0.000 2.505 199 C HA 0.947 5.331 4.460 -0.127 0.000 0.342 199 C C 0.199 175.133 174.990 -0.095 0.000 1.121 199 C CA 1.041 60.048 59.018 -0.018 0.000 1.306 199 C CB 0.149 27.844 27.740 -0.075 0.000 1.897 199 C HN 1.427 nan 8.230 nan 0.000 0.446 200 G N 5.396 114.121 108.800 -0.126 0.000 2.427 200 G HA2 0.585 4.468 3.960 -0.127 0.000 0.306 200 G HA3 0.585 4.468 3.960 -0.127 0.000 0.306 200 G C -3.398 171.459 174.900 -0.071 0.000 1.280 200 G CA -0.604 44.442 45.100 -0.090 0.000 0.837 200 G HN 0.461 nan 8.290 nan 0.000 0.482 201 P HA 0.170 nan 4.420 nan 0.000 0.266 201 P C 0.412 177.711 177.300 -0.002 0.000 1.193 201 P CA -0.002 63.104 63.100 0.011 0.000 0.770 201 P CB 0.912 32.639 31.700 0.045 0.000 0.836 202 Q N 3.022 122.815 119.800 -0.012 0.000 2.181 202 Q HA -0.192 4.072 4.340 -0.127 0.000 0.205 202 Q C 1.911 177.883 176.000 -0.046 0.000 0.980 202 Q CA 2.338 58.115 55.803 -0.043 0.000 0.862 202 Q CB -1.056 27.659 28.738 -0.038 0.000 0.905 202 Q HN 0.538 nan 8.270 nan 0.000 0.429 203 A N -0.149 122.666 122.820 -0.008 0.000 1.898 203 A HA -0.125 4.119 4.320 -0.127 0.000 0.216 203 A C 2.005 179.600 177.584 0.019 0.000 1.181 203 A CA 1.367 53.408 52.037 0.006 0.000 0.620 203 A CB -0.784 18.237 19.000 0.034 0.000 0.819 203 A HN 0.470 nan 8.150 nan 0.000 0.442 204 L N -0.563 120.686 121.223 0.044 0.000 2.046 204 L HA -0.137 4.127 4.340 -0.127 0.000 0.208 204 L C 2.493 179.357 176.870 -0.010 0.000 1.077 204 L CA 2.066 56.942 54.840 0.061 0.000 0.747 204 L CB -0.355 41.769 42.059 0.107 0.000 0.896 204 L HN 0.423 nan 8.230 nan 0.000 0.432 205 M N -1.026 118.555 119.600 -0.032 0.000 2.175 205 M HA -0.166 4.238 4.480 -0.127 0.000 0.264 205 M C 1.727 177.860 176.300 -0.277 0.000 1.063 205 M CA 1.433 56.676 55.300 -0.096 0.000 1.119 205 M CB -0.655 31.847 32.600 -0.162 0.000 1.377 205 M HN 0.236 nan 8.290 nan 0.000 0.415 206 D N 0.228 120.501 120.400 -0.212 0.000 2.123 206 D HA -0.122 4.442 4.640 -0.127 0.000 0.196 206 D C 1.955 178.181 176.300 -0.125 0.000 0.992 206 D CA 1.532 55.418 54.000 -0.190 0.000 0.833 206 D CB -0.503 40.229 40.800 -0.114 0.000 0.954 206 D HN 0.268 nan 8.370 nan 0.000 0.455 207 T N 0.508 115.022 114.554 -0.068 0.000 2.708 207 T HA -0.099 4.174 4.350 -0.127 0.000 0.266 207 T C 2.229 176.880 174.700 -0.081 0.000 1.037 207 T CA 0.898 62.986 62.100 -0.021 0.000 1.146 207 T CB -0.352 68.555 68.868 0.064 0.000 0.865 207 T HN -0.034 nan 8.240 nan 0.000 0.435 208 V N 1.469 121.277 119.914 -0.176 0.000 2.407 208 V HA -0.157 3.887 4.120 -0.127 0.000 0.248 208 V C 2.591 178.555 176.094 -0.216 0.000 1.055 208 V CA 1.642 63.768 62.300 -0.290 0.000 1.049 208 V CB -0.624 31.081 31.823 -0.197 0.000 0.662 208 V HN 0.368 nan 8.190 nan 0.000 0.455 209 R N 0.074 120.528 120.500 -0.077 0.000 2.081 209 R HA -0.178 4.086 4.340 -0.127 0.000 0.235 209 R C 1.992 178.243 176.300 -0.081 0.000 1.131 209 R CA 1.979 58.035 56.100 -0.074 0.000 0.960 209 R CB -0.296 29.858 30.300 -0.243 0.000 0.856 209 R HN 0.501 nan 8.270 nan 0.000 0.436 210 D N 0.077 120.436 120.400 -0.068 0.000 2.178 210 D HA -0.135 4.429 4.640 -0.127 0.000 0.202 210 D C 1.802 178.126 176.300 0.041 0.000 0.974 210 D CA 0.987 54.976 54.000 -0.017 0.000 0.841 210 D CB -0.003 40.788 40.800 -0.015 0.000 0.953 210 D HN 0.254 nan 8.370 nan 0.000 0.478 211 M N 0.227 119.856 119.600 0.049 0.000 2.492 211 M HA -0.015 4.389 4.480 -0.127 0.000 0.262 211 M C 1.314 177.769 176.300 0.258 0.000 1.090 211 M CA 0.914 56.352 55.300 0.229 0.000 1.110 211 M CB -0.559 32.251 32.600 0.349 0.000 1.407 211 M HN 0.009 nan 8.290 nan 0.000 0.470 212 T N -3.785 110.725 114.554 -0.073 0.000 3.215 212 T HA 0.341 4.615 4.350 -0.127 0.000 0.271 212 T C 1.472 176.219 174.700 0.079 0.000 1.012 212 T CA 0.184 62.156 62.100 -0.213 0.000 0.899 212 T CB -0.268 68.079 68.868 -0.868 0.000 1.089 212 T HN 0.354 nan 8.240 nan 0.000 0.552 213 G N 2.109 111.050 108.800 0.235 0.000 2.470 213 G HA2 -0.209 3.675 3.960 -0.127 0.000 0.220 213 G HA3 -0.209 3.675 3.960 -0.127 0.000 0.220 213 G C 1.460 176.526 174.900 0.277 0.000 1.121 213 G CA 0.862 46.078 45.100 0.193 0.000 0.766 213 G HN 0.796 nan 8.290 nan 0.000 0.553 214 H N -2.588 116.616 119.070 0.224 0.000 2.575 214 H HA 0.083 4.562 4.556 -0.127 0.000 0.267 214 H C 0.212 175.668 175.328 0.214 0.000 0.966 214 H CA -0.917 55.252 56.048 0.202 0.000 1.165 214 H CB -0.412 29.479 29.762 0.215 0.000 1.433 214 H HN 0.270 nan 8.280 nan 0.000 0.544 215 W N 3.375 124.460 121.300 -0.358 0.000 2.150 215 W HA 0.319 4.902 4.660 -0.127 0.000 0.341 215 W C -1.865 174.546 176.519 -0.180 0.000 1.276 215 W CA -1.847 55.307 57.345 -0.318 0.000 1.238 215 W CB -0.129 29.135 29.460 -0.326 0.000 1.128 215 W HN 0.079 nan 8.180 nan 0.000 0.581 216 P HA -0.052 nan 4.420 nan 0.000 0.266 216 P C -0.119 177.165 177.300 -0.028 0.000 1.193 216 P CA 0.026 63.106 63.100 -0.034 0.000 0.770 216 P CB 0.537 32.191 31.700 -0.078 0.000 0.836 217 S N 1.820 117.503 115.700 -0.028 0.000 2.546 217 S HA 0.304 4.698 4.470 -0.127 0.000 0.290 217 S C 1.430 175.986 174.600 -0.074 0.000 1.290 217 S CA 1.124 59.300 58.200 -0.040 0.000 1.069 217 S CB -1.118 62.072 63.200 -0.017 0.000 0.846 217 S HN 0.887 nan 8.310 nan 0.000 0.495 218 G N 3.099 111.827 108.800 -0.120 0.000 2.143 218 G HA2 -0.259 3.624 3.960 -0.127 0.000 0.248 218 G HA3 -0.259 3.624 3.960 -0.127 0.000 0.248 218 G C 0.533 175.233 174.900 -0.333 0.000 0.991 218 G CA 0.764 45.769 45.100 -0.159 0.000 0.689 218 G HN 1.138 nan 8.290 nan 0.000 0.522 219 T N -3.026 111.265 114.554 -0.437 0.000 3.054 219 T HA 0.545 4.819 4.350 -0.127 0.000 0.255 219 T C 0.461 174.753 174.700 -0.681 0.000 1.035 219 T CA 0.529 62.221 62.100 -0.680 0.000 0.941 219 T CB 1.067 69.709 68.868 -0.376 0.000 1.026 219 T HN 0.745 nan 8.240 nan 0.000 0.533 220 V N 3.113 122.557 119.914 -0.784 0.000 2.444 220 V HA 0.454 4.498 4.120 -0.127 0.000 0.294 220 V C -0.878 174.646 176.094 -0.950 0.000 1.022 220 V CA -1.006 60.822 62.300 -0.788 0.000 0.850 220 V CB 1.127 32.609 31.823 -0.569 0.000 0.992 220 V HN 0.509 nan 8.190 nan 0.000 0.426 221 H N 4.578 123.214 119.070 -0.724 0.000 2.589 221 H HA 0.599 5.079 4.556 -0.127 0.000 0.351 221 H C -1.499 173.575 175.328 -0.425 0.000 1.074 221 H CA -0.457 55.319 56.048 -0.454 0.000 1.203 221 H CB 2.176 31.638 29.762 -0.500 0.000 1.558 221 H HN 0.467 nan 8.280 nan 0.000 0.522 222 F N 0.763 120.899 119.950 0.310 0.000 2.532 222 F HA 0.290 4.741 4.527 -0.127 0.000 0.321 222 F C 0.346 176.086 175.800 -0.100 0.000 1.089 222 F CA -0.741 57.347 58.000 0.147 0.000 0.926 222 F CB 2.470 41.474 39.000 0.006 0.000 1.168 222 F HN 0.476 nan 8.300 nan 0.000 0.459 223 E N 1.314 121.398 120.200 -0.194 0.000 2.218 223 E HA 0.397 4.671 4.350 -0.127 0.000 0.263 223 E C -1.337 175.187 176.600 -0.126 0.000 0.879 223 E CA -0.460 55.683 56.400 -0.428 0.000 0.762 223 E CB 1.705 30.750 29.700 -1.091 0.000 1.166 223 E HN 0.546 nan 8.360 nan 0.000 0.415 224 S N 3.723 119.407 115.700 -0.027 0.000 2.554 224 S HA 0.285 4.679 4.470 -0.127 0.000 0.278 224 S C 0.157 174.900 174.600 0.239 0.000 1.242 224 S CA -0.523 57.703 58.200 0.043 0.000 1.051 224 S CB 0.384 63.597 63.200 0.022 0.000 0.986 224 S HN 0.529 nan 8.310 nan 0.000 0.502 225 F N 3.064 122.997 119.950 -0.029 0.000 2.765 225 F HA 0.402 4.853 4.527 -0.127 0.000 0.302 225 F C 1.560 177.349 175.800 -0.018 0.000 1.111 225 F CA 0.194 58.182 58.000 -0.020 0.000 1.359 225 F CB -0.385 38.627 39.000 0.020 0.000 1.097 225 F HN 0.905 nan 8.300 nan 0.000 0.577 226 G N -0.259 108.637 108.800 0.159 0.000 2.423 226 G HA2 0.304 4.187 3.960 -0.127 0.000 0.684 226 G HA3 0.304 4.187 3.960 -0.127 0.000 0.684 226 G C -0.719 174.221 174.900 0.066 0.000 1.309 226 G CA -0.833 44.315 45.100 0.079 0.000 0.950 226 G HN 0.363 nan 8.290 nan 0.000 0.587 227 A N -0.215 122.631 122.820 0.042 0.000 2.466 227 A HA 0.616 4.860 4.320 -0.127 0.000 0.238 227 A C 1.177 178.786 177.584 0.043 0.000 1.074 227 A CA 1.083 53.140 52.037 0.034 0.000 0.774 227 A CB -0.089 18.927 19.000 0.026 0.000 1.015 227 A HN 1.859 nan 8.150 nan 0.000 0.498 228 T N 3.853 118.429 114.554 0.036 0.000 2.933 228 T HA 0.067 4.340 4.350 -0.127 0.000 0.263 228 T C 0.516 175.238 174.700 0.037 0.000 0.925 228 T CA -0.090 62.034 62.100 0.040 0.000 1.156 228 T CB -1.174 67.713 68.868 0.032 0.000 0.916 228 T HN 0.728 nan 8.240 nan 0.000 0.601 229 N N 1.962 120.689 118.700 0.044 0.000 1.981 229 N HA -0.139 4.524 4.740 -0.127 0.000 0.289 229 N C 0.106 175.634 175.510 0.030 0.000 1.371 229 N CA 0.334 53.407 53.050 0.038 0.000 0.932 229 N CB -0.035 38.480 38.487 0.045 0.000 1.309 229 N HN 0.483 nan 8.380 nan 0.000 0.487 230 T N 1.335 115.904 114.554 0.024 0.000 3.766 230 T HA 0.134 4.408 4.350 -0.127 0.000 0.327 230 T C -0.213 174.495 174.700 0.014 0.000 1.595 230 T CA -0.768 61.343 62.100 0.018 0.000 1.204 230 T CB -1.293 67.584 68.868 0.014 0.000 1.245 230 T HN 0.374 nan 8.240 nan 0.000 0.875 231 N N 2.853 121.563 118.700 0.017 0.000 3.034 231 N HA 0.428 5.092 4.740 -0.127 0.000 0.265 231 N C 0.037 175.554 175.510 0.013 0.000 1.166 231 N CA -0.264 52.795 53.050 0.016 0.000 1.081 231 N CB 0.695 39.194 38.487 0.021 0.000 1.378 231 N HN 0.591 nan 8.380 nan 0.000 0.520 232 A N 2.112 124.936 122.820 0.006 0.000 2.770 232 A HA 0.120 4.364 4.320 -0.127 0.000 0.292 232 A C 1.465 179.052 177.584 0.005 0.000 1.604 232 A CA 0.026 52.065 52.037 0.004 0.000 1.271 232 A CB -0.603 18.395 19.000 -0.002 0.000 1.075 232 A HN 0.900 nan 8.150 nan 0.000 0.573 233 R N -0.444 120.061 120.500 0.009 0.000 2.248 233 R HA -0.290 3.974 4.340 -0.127 0.000 0.154 233 R C -0.110 176.197 176.300 0.012 0.000 0.881 233 R CA 2.495 58.600 56.100 0.010 0.000 1.877 233 R CB -1.065 29.239 30.300 0.007 0.000 0.832 233 R HN 0.840 nan 8.270 nan 0.000 0.665 234 E N -0.461 119.745 120.200 0.011 0.000 2.456 234 E HA 0.553 4.827 4.350 -0.127 0.000 0.278 234 E C -1.471 175.139 176.600 0.017 0.000 1.034 234 E CA -0.981 55.428 56.400 0.015 0.000 0.846 234 E CB 0.429 30.139 29.700 0.015 0.000 1.460 234 E HN 0.171 nan 8.360 nan 0.000 0.463 235 N N -0.619 118.097 118.700 0.026 0.000 2.284 235 N HA 0.670 5.334 4.740 -0.127 0.000 0.300 235 N C -1.539 174.003 175.510 0.053 0.000 1.047 235 N CA -0.567 52.506 53.050 0.039 0.000 0.821 235 N CB 1.942 40.458 38.487 0.049 0.000 1.337 235 N HN 0.636 nan 8.380 nan 0.000 0.482 236 T N -0.857 113.741 114.554 0.072 0.000 2.912 236 T HA 0.640 4.914 4.350 -0.127 0.000 0.288 236 T C -2.757 172.054 174.700 0.185 0.000 1.030 236 T CA -1.844 60.312 62.100 0.092 0.000 1.020 236 T CB 1.980 70.886 68.868 0.063 0.000 1.056 236 T HN 0.228 nan 8.240 nan 0.000 0.480 237 P HA 0.390 nan 4.420 nan 0.000 0.272 237 P C -1.038 176.433 177.300 0.285 0.000 1.223 237 P CA -0.296 62.900 63.100 0.160 0.000 0.784 237 P CB 0.282 32.016 31.700 0.056 0.000 0.923 238 F N -1.956 117.998 119.950 0.005 0.000 2.754 238 F HA 0.700 5.154 4.527 -0.121 0.000 0.320 238 F C -1.048 174.762 175.800 0.016 0.000 1.156 238 F CA -1.086 56.917 58.000 0.005 0.000 0.950 238 F CB 0.518 39.517 39.000 -0.002 0.000 1.388 238 F HN 0.080 nan 8.300 nan 0.000 0.485 239 T N 1.315 115.925 114.554 0.093 0.000 2.855 239 T HA 0.677 4.950 4.350 -0.127 0.000 0.281 239 T C -1.270 173.464 174.700 0.057 0.000 1.007 239 T CA -0.623 61.467 62.100 -0.017 0.000 1.009 239 T CB 1.885 70.764 68.868 0.019 0.000 0.983 239 T HN 0.588 nan 8.240 nan 0.000 0.455 240 V N 3.627 123.551 119.914 0.016 0.000 2.444 240 V HA 0.454 4.497 4.120 -0.127 0.000 0.294 240 V C -0.081 176.076 176.094 0.105 0.000 1.022 240 V CA -0.802 61.556 62.300 0.098 0.000 0.850 240 V CB 1.562 33.437 31.823 0.087 0.000 0.992 240 V HN 0.696 nan 8.190 nan 0.000 0.426 241 R N 4.137 124.687 120.500 0.083 0.000 2.407 241 R HA 0.621 4.885 4.340 -0.127 0.000 0.303 241 R C -1.393 174.956 176.300 0.082 0.000 0.981 241 R CA -0.868 55.264 56.100 0.053 0.000 0.905 241 R CB 1.585 31.901 30.300 0.027 0.000 1.099 241 R HN 0.392 nan 8.270 nan 0.000 0.459 242 L N 1.580 122.855 121.223 0.088 0.000 2.282 242 L HA 0.235 4.498 4.340 -0.127 0.000 0.288 242 L C 1.064 177.966 176.870 0.053 0.000 1.033 242 L CA 0.469 55.364 54.840 0.092 0.000 0.807 242 L CB 1.893 44.038 42.059 0.143 0.000 1.209 242 L HN 0.656 nan 8.230 nan 0.000 0.423 243 S N 2.094 117.821 115.700 0.044 0.000 2.371 243 S HA -0.015 4.379 4.470 -0.127 0.000 0.224 243 S C 1.792 176.407 174.600 0.025 0.000 1.029 243 S CA 1.172 59.389 58.200 0.030 0.000 0.978 243 S CB -0.004 63.213 63.200 0.028 0.000 0.833 243 S HN 0.604 nan 8.310 nan 0.000 0.466 244 R N 0.560 121.077 120.500 0.029 0.000 2.140 244 R HA 0.242 4.506 4.340 -0.127 0.000 0.213 244 R C 2.302 178.618 176.300 0.026 0.000 1.059 244 R CA 0.866 56.980 56.100 0.024 0.000 1.000 244 R CB -0.230 30.084 30.300 0.022 0.000 0.910 244 R HN 0.161 nan 8.270 nan 0.000 0.455 245 S N -0.327 115.395 115.700 0.038 0.000 2.461 245 S HA 0.051 4.445 4.470 -0.127 0.000 0.228 245 S C 1.313 175.931 174.600 0.030 0.000 1.005 245 S CA 0.928 59.154 58.200 0.043 0.000 0.942 245 S CB 0.397 63.642 63.200 0.075 0.000 0.776 245 S HN 0.658 nan 8.310 nan 0.000 0.514 246 G N 2.070 110.883 108.800 0.022 0.000 2.143 246 G HA2 -0.258 3.626 3.960 -0.127 0.000 0.248 246 G HA3 -0.258 3.626 3.960 -0.127 0.000 0.248 246 G C 0.206 175.088 174.900 -0.031 0.000 0.991 246 G CA 0.570 45.669 45.100 -0.002 0.000 0.689 246 G HN 0.706 nan 8.290 nan 0.000 0.522 247 T N -2.192 112.344 114.554 -0.030 0.000 2.950 247 T HA 0.808 5.081 4.350 -0.127 0.000 0.288 247 T C -0.126 174.426 174.700 -0.246 0.000 1.035 247 T CA -0.046 61.964 62.100 -0.151 0.000 1.028 247 T CB 2.466 71.265 68.868 -0.115 0.000 1.109 247 T HN 0.519 nan 8.240 nan 0.000 0.514 248 S N 0.174 115.560 115.700 -0.523 0.000 2.548 248 S HA 0.795 5.189 4.470 -0.127 0.000 0.286 248 S C -1.587 172.470 174.600 -0.906 0.000 1.098 248 S CA -0.689 57.231 58.200 -0.467 0.000 0.930 248 S CB 0.729 63.785 63.200 -0.240 0.000 1.070 248 S HN 0.615 nan 8.310 nan 0.000 0.480 249 F N 1.026 120.936 119.950 -0.067 0.000 2.569 249 F HA 0.414 4.934 4.527 -0.012 0.000 0.312 249 F C 0.145 175.862 175.800 -0.137 0.000 1.109 249 F CA -0.798 57.146 58.000 -0.094 0.000 0.919 249 F CB 1.498 40.437 39.000 -0.102 0.000 1.211 249 F HN 0.498 nan 8.300 nan 0.000 0.446 250 E N 3.365 123.565 120.200 -0.000 0.000 2.229 250 E HA 0.350 4.624 4.350 -0.127 0.000 0.283 250 E C -0.921 175.588 176.600 -0.152 0.000 1.030 250 E CA -0.532 55.815 56.400 -0.089 0.000 0.836 250 E CB 0.679 30.341 29.700 -0.064 0.000 1.068 250 E HN 0.366 nan 8.360 nan 0.000 0.401 251 I N 7.858 128.200 120.570 -0.380 0.000 2.291 251 I HA 0.227 4.320 4.170 -0.127 0.000 0.290 251 I C -1.990 173.967 176.117 -0.267 0.000 1.050 251 I CA -2.836 58.194 61.300 -0.450 0.000 1.245 251 I CB 0.067 37.468 38.000 -0.999 0.000 1.405 251 I HN 0.422 nan 8.210 nan 0.000 0.478 252 P HA 0.125 nan 4.420 nan 0.000 0.274 252 P C 0.683 177.989 177.300 0.010 0.000 1.256 252 P CA -0.268 62.809 63.100 -0.039 0.000 0.795 252 P CB 1.165 32.849 31.700 -0.028 0.000 1.038 253 A N 1.771 124.613 122.820 0.037 0.000 1.978 253 A HA -0.196 4.047 4.320 -0.127 0.000 0.220 253 A C 1.527 179.138 177.584 0.045 0.000 1.170 253 A CA 1.904 53.976 52.037 0.059 0.000 0.636 253 A CB -1.229 17.799 19.000 0.046 0.000 0.810 253 A HN 0.768 nan 8.150 nan 0.000 0.448 254 N N -0.979 117.735 118.700 0.024 0.000 2.214 254 N HA 0.080 4.744 4.740 -0.127 0.000 0.214 254 N C -0.089 175.424 175.510 0.006 0.000 1.132 254 N CA -0.171 52.889 53.050 0.016 0.000 0.856 254 N CB 0.317 38.810 38.487 0.010 0.000 1.020 254 N HN 0.419 nan 8.380 nan 0.000 0.509 255 R N 0.375 120.876 120.500 0.003 0.000 2.750 255 R HA 0.343 4.606 4.340 -0.127 0.000 0.281 255 R C -0.283 176.017 176.300 -0.001 0.000 0.972 255 R CA -0.677 55.414 56.100 -0.014 0.000 0.912 255 R CB 1.866 32.142 30.300 -0.039 0.000 1.187 255 R HN 0.193 nan 8.270 nan 0.000 0.464 256 S N 1.082 116.779 115.700 -0.006 0.000 2.632 256 S HA 0.220 4.614 4.470 -0.127 0.000 0.267 256 S C 1.553 176.140 174.600 -0.021 0.000 1.276 256 S CA -0.711 57.497 58.200 0.014 0.000 0.998 256 S CB 0.601 63.802 63.200 0.002 0.000 0.953 256 S HN 0.607 nan 8.310 nan 0.000 0.547 257 I N 0.858 121.437 120.570 0.014 0.000 2.151 257 I HA -0.206 3.888 4.170 -0.127 0.000 0.243 257 I C 2.509 178.576 176.117 -0.083 0.000 1.080 257 I CA 1.344 62.622 61.300 -0.035 0.000 1.339 257 I CB -0.510 37.519 38.000 0.047 0.000 1.039 257 I HN 0.649 nan 8.210 nan 0.000 0.409 258 L N 0.702 121.892 121.223 -0.056 0.000 2.013 258 L HA -0.290 3.974 4.340 -0.127 0.000 0.212 258 L C 2.585 179.393 176.870 -0.104 0.000 1.073 258 L CA 1.902 56.697 54.840 -0.076 0.000 0.753 258 L CB -0.297 41.731 42.059 -0.052 0.000 0.890 258 L HN 0.305 nan 8.230 nan 0.000 0.432 259 E N -1.098 119.047 120.200 -0.091 0.000 2.077 259 E HA -0.219 4.055 4.350 -0.127 0.000 0.193 259 E C 2.097 178.619 176.600 -0.130 0.000 0.989 259 E CA 1.531 57.871 56.400 -0.099 0.000 0.800 259 E CB 0.032 29.687 29.700 -0.075 0.000 0.746 259 E HN 0.356 nan 8.360 nan 0.000 0.452 260 V N 1.038 120.860 119.914 -0.153 0.000 2.358 260 V HA -0.235 3.809 4.120 -0.127 0.000 0.246 260 V C 2.236 178.117 176.094 -0.356 0.000 1.047 260 V CA 1.360 63.535 62.300 -0.208 0.000 1.035 260 V CB -0.396 31.309 31.823 -0.195 0.000 0.658 260 V HN 0.285 nan 8.190 nan 0.000 0.452 261 L N -0.322 120.676 121.223 -0.375 0.000 2.046 261 L HA -0.182 4.082 4.340 -0.127 0.000 0.208 261 L C 2.734 179.428 176.870 -0.294 0.000 1.077 261 L CA 1.831 56.403 54.840 -0.447 0.000 0.747 261 L CB -0.593 41.286 42.059 -0.300 0.000 0.896 261 L HN 0.259 nan 8.230 nan 0.000 0.432 262 R N 0.266 120.646 120.500 -0.200 0.000 2.105 262 R HA -0.194 4.070 4.340 -0.127 0.000 0.239 262 R C 1.793 178.010 176.300 -0.138 0.000 1.135 262 R CA 1.778 57.790 56.100 -0.147 0.000 0.967 262 R CB -0.087 30.138 30.300 -0.124 0.000 0.861 262 R HN 0.276 nan 8.270 nan 0.000 0.442 263 D N -0.134 120.178 120.400 -0.147 0.000 2.178 263 D HA -0.078 4.486 4.640 -0.127 0.000 0.202 263 D C 1.314 177.557 176.300 -0.096 0.000 0.974 263 D CA 1.381 55.315 54.000 -0.111 0.000 0.841 263 D CB -0.030 40.713 40.800 -0.095 0.000 0.953 263 D HN 0.394 nan 8.370 nan 0.000 0.478 264 A N 0.256 122.981 122.820 -0.158 0.000 2.238 264 A HA -0.029 4.214 4.320 -0.127 0.000 0.208 264 A C 0.566 178.110 177.584 -0.068 0.000 1.177 264 A CA 0.167 52.145 52.037 -0.098 0.000 0.804 264 A CB -0.188 18.659 19.000 -0.255 0.000 0.823 264 A HN 0.172 nan 8.150 nan 0.000 0.482 265 N N -1.340 117.306 118.700 -0.090 0.000 2.782 265 N HA -0.131 4.533 4.740 -0.127 0.000 0.251 265 N C -0.277 175.196 175.510 -0.062 0.000 1.101 265 N CA 0.961 53.971 53.050 -0.066 0.000 0.764 265 N CB -1.931 36.534 38.487 -0.036 0.000 1.122 265 N HN 0.276 nan 8.380 nan 0.000 0.561 266 V N 1.489 121.344 119.914 -0.098 0.000 2.446 266 V HA 0.048 4.092 4.120 -0.127 0.000 0.276 266 V C 1.302 177.353 176.094 -0.072 0.000 1.030 266 V CA 0.157 62.408 62.300 -0.081 0.000 1.033 266 V CB 0.511 32.260 31.823 -0.124 0.000 0.993 266 V HN 0.061 nan 8.190 nan 0.000 0.477 267 R N 3.620 124.094 120.500 -0.044 0.000 2.248 267 R HA 0.436 4.700 4.340 -0.127 0.000 0.337 267 R C -0.549 175.733 176.300 -0.030 0.000 1.106 267 R CA -0.168 55.911 56.100 -0.036 0.000 0.959 267 R CB 1.282 31.569 30.300 -0.023 0.000 1.075 267 R HN 0.582 nan 8.270 nan 0.000 0.480 268 V N 5.422 125.315 119.914 -0.036 0.000 2.448 268 V HA 0.468 4.512 4.120 -0.127 0.000 0.295 268 V C -2.175 173.906 176.094 -0.022 0.000 1.025 268 V CA -2.420 59.863 62.300 -0.027 0.000 0.859 268 V CB 1.841 33.644 31.823 -0.034 0.000 0.988 268 V HN 0.603 nan 8.190 nan 0.000 0.431 269 P HA 0.309 nan 4.420 nan 0.000 0.267 269 P C -0.795 176.498 177.300 -0.012 0.000 1.205 269 P CA 0.292 63.386 63.100 -0.009 0.000 0.765 269 P CB 0.904 32.601 31.700 -0.004 0.000 0.828 270 S N 0.493 116.186 115.700 -0.011 0.000 2.536 270 S HA 0.590 4.984 4.470 -0.127 0.000 0.271 270 S C 0.364 174.953 174.600 -0.017 0.000 1.134 270 S CA -0.021 58.168 58.200 -0.017 0.000 0.897 270 S CB 1.725 64.911 63.200 -0.023 0.000 1.094 270 S HN 0.501 nan 8.310 nan 0.000 0.473 271 S N 0.383 116.063 115.700 -0.033 0.000 3.730 271 S HA 0.006 4.399 4.470 -0.127 0.000 0.218 271 S C 2.192 176.743 174.600 -0.082 0.000 1.053 271 S CA 0.714 58.884 58.200 -0.050 0.000 0.878 271 S CB -0.981 62.189 63.200 -0.050 0.000 1.064 271 S HN 1.560 nan 8.310 nan 0.000 0.583 272 C N 2.179 121.429 119.300 -0.083 0.000 2.440 272 C HA 0.291 4.675 4.460 -0.127 0.000 0.278 272 C C 1.296 176.211 174.990 -0.126 0.000 1.295 272 C CA 1.038 59.988 59.018 -0.115 0.000 1.738 272 C CB -1.597 26.090 27.740 -0.089 0.000 1.987 272 C HN 0.693 nan 8.230 nan 0.000 0.492 273 E N 0.417 120.565 120.200 -0.087 0.000 2.660 273 E HA -0.202 4.071 4.350 -0.127 0.000 0.260 273 E C 0.757 177.312 176.600 -0.075 0.000 1.122 273 E CA 0.985 57.337 56.400 -0.079 0.000 0.755 273 E CB -1.914 27.728 29.700 -0.096 0.000 1.345 273 E HN 0.872 nan 8.360 nan 0.000 0.421 274 S N -1.563 114.098 115.700 -0.064 0.000 2.787 274 S HA 0.353 4.747 4.470 -0.127 0.000 0.255 274 S C 0.982 175.573 174.600 -0.016 0.000 1.051 274 S CA 0.272 58.446 58.200 -0.044 0.000 1.124 274 S CB 1.650 64.813 63.200 -0.060 0.000 1.104 274 S HN 0.631 nan 8.310 nan 0.000 0.623 275 G N 2.280 111.071 108.800 -0.015 0.000 2.160 275 G HA2 -0.295 3.589 3.960 -0.127 0.000 0.244 275 G HA3 -0.295 3.589 3.960 -0.127 0.000 0.244 275 G C 0.634 175.535 174.900 0.001 0.000 1.022 275 G CA 0.996 46.097 45.100 0.001 0.000 0.741 275 G HN 0.684 nan 8.290 nan 0.000 0.508 276 T N -4.236 110.314 114.554 -0.007 0.000 2.964 276 T HA 0.136 4.410 4.350 -0.127 0.000 0.249 276 T C 2.528 177.224 174.700 -0.007 0.000 1.000 276 T CA 1.639 63.737 62.100 -0.004 0.000 0.992 276 T CB -0.337 68.531 68.868 0.001 0.000 1.087 276 T HN 1.288 nan 8.240 nan 0.000 0.489 277 C N 1.351 120.643 119.300 -0.014 0.000 2.533 277 C HA 0.668 5.052 4.460 -0.127 0.000 0.272 277 C C 2.500 177.488 174.990 -0.004 0.000 1.371 277 C CA 0.231 59.242 59.018 -0.011 0.000 1.758 277 C CB -1.114 26.613 27.740 -0.023 0.000 1.972 277 C HN 0.934 nan 8.230 nan 0.000 0.522 278 G N 0.808 109.606 108.800 -0.003 0.000 2.179 278 G HA2 -0.316 3.568 3.960 -0.127 0.000 0.260 278 G HA3 -0.316 3.568 3.960 -0.127 0.000 0.260 278 G C 1.060 175.961 174.900 0.002 0.000 0.977 278 G CA 0.790 45.891 45.100 0.002 0.000 0.641 278 G HN 0.608 nan 8.290 nan 0.000 0.533 279 S N -0.384 115.314 115.700 -0.002 0.000 2.383 279 S HA -0.135 4.259 4.470 -0.127 0.000 0.227 279 S C 2.418 177.018 174.600 -0.001 0.000 1.026 279 S CA 1.760 59.959 58.200 -0.002 0.000 0.981 279 S CB -0.410 62.785 63.200 -0.007 0.000 0.818 279 S HN 1.525 nan 8.310 nan 0.000 0.472 280 C N 1.873 121.172 119.300 -0.002 0.000 2.524 280 C HA 0.423 4.807 4.460 -0.127 0.000 0.301 280 C C 0.732 175.727 174.990 0.008 0.000 1.296 280 C CA -1.225 57.792 59.018 -0.001 0.000 1.683 280 C CB -1.879 25.857 27.740 -0.007 0.000 1.764 280 C HN 0.247 nan 8.230 nan 0.000 0.597 281 K N 2.207 122.615 120.400 0.012 0.000 2.472 281 K HA 0.198 4.442 4.320 -0.127 0.000 0.280 281 K C -0.549 176.064 176.600 0.021 0.000 1.028 281 K CA 1.047 57.346 56.287 0.020 0.000 1.045 281 K CB 0.352 32.862 32.500 0.017 0.000 0.902 281 K HN 0.517 nan 8.250 nan 0.000 0.478 282 T N 2.313 116.885 114.554 0.030 0.000 2.886 282 T HA 0.367 4.641 4.350 -0.127 0.000 0.292 282 T C -0.967 173.756 174.700 0.038 0.000 1.012 282 T CA -0.703 61.415 62.100 0.030 0.000 0.982 282 T CB 1.688 70.574 68.868 0.029 0.000 1.018 282 T HN 0.648 nan 8.240 nan 0.000 0.451 283 A N 2.642 125.481 122.820 0.033 0.000 2.454 283 A HA 0.542 4.785 4.320 -0.127 0.000 0.260 283 A C -0.156 177.453 177.584 0.041 0.000 1.106 283 A CA -0.289 51.769 52.037 0.035 0.000 0.780 283 A CB -0.171 18.845 19.000 0.027 0.000 1.044 283 A HN 0.694 nan 8.150 nan 0.000 0.498 284 L N 3.998 125.249 121.223 0.047 0.000 2.262 284 L HA 0.360 4.623 4.340 -0.127 0.000 0.288 284 L C 0.603 177.497 176.870 0.039 0.000 1.035 284 L CA -0.195 54.673 54.840 0.048 0.000 0.820 284 L CB 0.690 42.785 42.059 0.059 0.000 1.204 284 L HN 0.756 nan 8.230 nan 0.000 0.424 285 C N 1.716 121.038 119.300 0.037 0.000 2.475 285 C HA 0.225 4.609 4.460 -0.127 0.000 0.279 285 C C 1.163 176.169 174.990 0.027 0.000 1.322 285 C CA 0.540 59.576 59.018 0.030 0.000 1.734 285 C CB -1.051 26.706 27.740 0.029 0.000 2.005 285 C HN 0.914 nan 8.230 nan 0.000 0.495 286 S N -1.638 114.080 115.700 0.030 0.000 2.552 286 S HA 0.634 5.028 4.470 -0.127 0.000 0.272 286 S C -0.711 173.904 174.600 0.025 0.000 1.150 286 S CA 0.281 58.496 58.200 0.025 0.000 0.849 286 S CB 1.136 64.349 63.200 0.022 0.000 1.113 286 S HN 1.679 nan 8.310 nan 0.000 0.458 287 G N 0.562 109.371 108.800 0.016 0.000 2.525 287 G HA2 0.179 4.063 3.960 -0.127 0.000 0.685 287 G HA3 0.179 4.063 3.960 -0.127 0.000 0.685 287 G C -1.209 173.684 174.900 -0.011 0.000 1.285 287 G CA -0.633 44.470 45.100 0.004 0.000 0.849 287 G HN 0.987 nan 8.290 nan 0.000 0.653 288 E N 0.539 120.717 120.200 -0.035 0.000 2.046 288 E HA 0.574 4.847 4.350 -0.127 0.000 0.279 288 E C 0.805 177.331 176.600 -0.123 0.000 0.989 288 E CA -0.062 56.309 56.400 -0.048 0.000 0.798 288 E CB 0.649 30.324 29.700 -0.042 0.000 1.086 288 E HN 1.067 nan 8.360 nan 0.000 0.399 289 A N 4.180 126.904 122.820 -0.160 0.000 2.425 289 A HA 0.061 4.304 4.320 -0.127 0.000 0.249 289 A C -0.040 177.296 177.584 -0.412 0.000 1.084 289 A CA -0.314 51.501 52.037 -0.371 0.000 0.781 289 A CB 0.532 19.172 19.000 -0.599 0.000 1.019 289 A HN 0.696 nan 8.150 nan 0.000 0.490 290 D N 1.360 121.521 120.400 -0.398 0.000 2.456 290 D HA 0.157 4.721 4.640 -0.127 0.000 0.219 290 D C -0.215 175.915 176.300 -0.283 0.000 1.126 290 D CA -0.095 53.744 54.000 -0.268 0.000 0.890 290 D CB -0.208 40.466 40.800 -0.209 0.000 1.025 290 D HN 0.499 nan 8.370 nan 0.000 0.511 291 H N 3.307 122.346 119.070 -0.051 0.000 2.803 291 H HA 0.256 4.736 4.556 -0.126 0.000 0.330 291 H C 0.600 175.911 175.328 -0.027 0.000 1.057 291 H CA 0.317 56.344 56.048 -0.034 0.000 1.458 291 H CB 1.078 30.824 29.762 -0.026 0.000 1.470 291 H HN 0.432 nan 8.280 nan 0.000 0.560 292 R N 2.066 122.610 120.500 0.074 0.000 2.615 292 R HA 0.076 4.340 4.340 -0.127 0.000 0.448 292 R C -0.149 176.177 176.300 0.043 0.000 1.009 292 R CA -0.269 55.856 56.100 0.041 0.000 1.111 292 R CB 0.671 30.978 30.300 0.013 0.000 1.461 292 R HN 0.693 nan 8.270 nan 0.000 0.587 293 D N -0.697 119.740 120.400 0.062 0.000 2.588 293 D HA 0.240 4.804 4.640 -0.127 0.000 0.268 293 D C 0.794 177.107 176.300 0.021 0.000 1.176 293 D CA -0.561 53.463 54.000 0.040 0.000 1.080 293 D CB 1.127 41.958 40.800 0.051 0.000 1.186 293 D HN -0.180 nan 8.370 nan 0.000 0.619 294 M N -0.139 119.466 119.600 0.009 0.000 2.260 294 M HA 0.048 4.452 4.480 -0.127 0.000 0.326 294 M C 1.385 177.676 176.300 -0.015 0.000 0.930 294 M CA 0.097 55.393 55.300 -0.006 0.000 1.051 294 M CB 1.276 33.873 32.600 -0.005 0.000 1.748 294 M HN 0.383 nan 8.290 nan 0.000 0.606 295 V N -2.262 117.646 119.914 -0.011 0.000 3.565 295 V HA 0.250 4.294 4.120 -0.127 0.000 0.260 295 V C 0.630 176.707 176.094 -0.027 0.000 1.231 295 V CA 0.061 62.352 62.300 -0.015 0.000 1.100 295 V CB -0.104 31.716 31.823 -0.006 0.000 0.807 295 V HN 0.229 nan 8.190 nan 0.000 0.454 296 L N 2.454 123.652 121.223 -0.041 0.000 2.261 296 L HA 0.473 4.737 4.340 -0.127 0.000 0.289 296 L C 0.403 177.214 176.870 -0.098 0.000 1.059 296 L CA 0.113 54.905 54.840 -0.079 0.000 0.816 296 L CB 0.850 42.831 42.059 -0.130 0.000 1.191 296 L HN 0.258 nan 8.230 nan 0.000 0.431 297 R N 2.017 122.469 120.500 -0.080 0.000 2.500 297 R HA 0.094 4.358 4.340 -0.127 0.000 0.275 297 R C 0.524 176.766 176.300 -0.096 0.000 1.051 297 R CA -0.671 55.383 56.100 -0.077 0.000 1.088 297 R CB 0.996 31.264 30.300 -0.054 0.000 1.063 297 R HN 0.655 nan 8.270 nan 0.000 0.511 298 D N 1.600 121.947 120.400 -0.088 0.000 2.382 298 D HA -0.295 4.268 4.640 -0.127 0.000 0.194 298 D C 1.141 177.394 176.300 -0.077 0.000 1.026 298 D CA 2.347 56.295 54.000 -0.085 0.000 0.913 298 D CB -0.107 40.660 40.800 -0.055 0.000 0.894 298 D HN 0.724 nan 8.370 nan 0.000 0.453 299 D N -0.270 120.092 120.400 -0.063 0.000 2.317 299 D HA -0.089 4.475 4.640 -0.127 0.000 0.211 299 D C 1.082 177.353 176.300 -0.048 0.000 0.966 299 D CA 0.711 54.683 54.000 -0.046 0.000 0.876 299 D CB 0.039 40.819 40.800 -0.034 0.000 0.927 299 D HN 0.211 nan 8.370 nan 0.000 0.519 300 E N -0.365 119.795 120.200 -0.067 0.000 2.498 300 E HA 0.160 4.433 4.350 -0.127 0.000 0.203 300 E C 1.145 177.687 176.600 -0.097 0.000 1.013 300 E CA -0.189 56.175 56.400 -0.061 0.000 0.927 300 E CB 0.359 30.030 29.700 -0.048 0.000 1.012 300 E HN 0.140 nan 8.360 nan 0.000 0.482 301 K N 0.679 120.975 120.400 -0.173 0.000 2.585 301 K HA -0.023 4.220 4.320 -0.127 0.000 0.194 301 K C 1.392 177.959 176.600 -0.055 0.000 1.037 301 K CA 0.898 56.978 56.287 -0.345 0.000 0.964 301 K CB 0.070 32.323 32.500 -0.411 0.000 0.787 301 K HN 0.217 nan 8.250 nan 0.000 0.488 302 G N 0.057 108.857 108.800 0.000 0.000 3.044 302 G HA2 -0.062 3.822 3.960 -0.127 0.000 0.223 302 G HA3 -0.062 3.822 3.960 -0.127 0.000 0.223 302 G C 1.017 175.950 174.900 0.055 0.000 1.123 302 G CA 0.163 45.295 45.100 0.053 0.000 0.765 302 G HN 0.308 nan 8.290 nan 0.000 0.546 303 T N -3.352 111.228 114.554 0.045 0.000 3.087 303 T HA 0.349 4.623 4.350 -0.127 0.000 0.283 303 T C 0.360 175.090 174.700 0.050 0.000 0.956 303 T CA -0.235 61.889 62.100 0.040 0.000 0.894 303 T CB 0.810 69.690 68.868 0.021 0.000 1.160 303 T HN 0.041 nan 8.240 nan 0.000 0.532 304 Q N 0.505 120.347 119.800 0.071 0.000 2.484 304 Q HA 0.725 4.989 4.340 -0.127 0.000 0.285 304 Q C -1.517 174.585 176.000 0.171 0.000 1.097 304 Q CA -0.826 55.025 55.803 0.080 0.000 0.802 304 Q CB 3.296 32.057 28.738 0.038 0.000 1.444 304 Q HN 0.409 nan 8.270 nan 0.000 0.429 305 I N 1.083 121.732 120.570 0.131 0.000 2.680 305 I HA 0.227 4.320 4.170 -0.127 0.000 0.291 305 I C -1.338 174.832 176.117 0.089 0.000 1.244 305 I CA -0.681 60.706 61.300 0.145 0.000 1.042 305 I CB 1.504 39.543 38.000 0.066 0.000 1.277 305 I HN 0.476 nan 8.210 nan 0.000 0.423 306 M N 8.177 127.835 119.600 0.096 0.000 2.383 306 M HA 0.140 4.544 4.480 -0.127 0.000 0.337 306 M C 1.226 177.548 176.300 0.037 0.000 1.422 306 M CA -0.243 55.089 55.300 0.054 0.000 1.333 306 M CB 0.170 32.801 32.600 0.051 0.000 1.488 306 M HN 0.588 nan 8.290 nan 0.000 0.454 307 V N 0.845 120.775 119.914 0.027 0.000 2.867 307 V HA -0.198 3.846 4.120 -0.127 0.000 0.260 307 V C 2.083 178.185 176.094 0.014 0.000 1.099 307 V CA 1.808 64.123 62.300 0.024 0.000 1.122 307 V CB -1.848 29.982 31.823 0.011 0.000 0.708 307 V HN 0.918 nan 8.190 nan 0.000 0.490 308 C N 0.215 119.517 119.300 0.003 0.000 2.448 308 C HA 0.192 4.575 4.460 -0.127 0.000 0.280 308 C C 2.140 177.130 174.990 -0.000 0.000 1.398 308 C CA 0.709 59.722 59.018 -0.008 0.000 1.774 308 C CB -1.247 26.482 27.740 -0.019 0.000 1.888 308 C HN 0.649 nan 8.230 nan 0.000 0.519 309 V N -2.600 117.321 119.914 0.011 0.000 3.305 309 V HA 0.313 4.356 4.120 -0.127 0.000 0.247 309 V C 0.768 176.870 176.094 0.014 0.000 1.426 309 V CA 0.300 62.608 62.300 0.013 0.000 1.162 309 V CB -0.705 31.124 31.823 0.011 0.000 0.961 309 V HN 0.325 nan 8.190 nan 0.000 0.449 310 S N 1.187 116.891 115.700 0.006 0.000 2.610 310 S HA 0.680 5.074 4.470 -0.127 0.000 0.273 310 S C 0.071 174.637 174.600 -0.056 0.000 1.274 310 S CA -0.448 57.724 58.200 -0.046 0.000 1.023 310 S CB 1.620 64.763 63.200 -0.095 0.000 0.962 310 S HN 0.508 nan 8.310 nan 0.000 0.523 311 R N 0.268 120.661 120.500 -0.177 0.000 3.378 311 R HA 0.819 5.082 4.340 -0.127 0.000 0.224 311 R C -0.910 174.990 176.300 -0.667 0.000 1.689 311 R CA -0.957 54.913 56.100 -0.384 0.000 0.985 311 R CB 0.503 30.631 30.300 -0.287 0.000 1.957 311 R HN 0.618 nan 8.270 nan 0.000 0.541 312 A N 0.492 122.689 122.820 -1.038 0.000 2.371 312 A HA 0.407 4.651 4.320 -0.127 0.000 0.311 312 A C -0.283 177.043 177.584 -0.430 0.000 1.068 312 A CA -0.573 51.014 52.037 -0.751 0.000 0.744 312 A CB 1.721 20.152 19.000 -0.949 0.000 1.239 312 A HN 0.646 nan 8.150 nan 0.000 0.435 313 K N 0.617 120.860 120.400 -0.261 0.000 2.242 313 K HA 0.057 4.301 4.320 -0.127 0.000 0.200 313 K C 1.033 177.569 176.600 -0.107 0.000 1.050 313 K CA 1.120 57.315 56.287 -0.154 0.000 0.981 313 K CB 0.116 32.553 32.500 -0.106 0.000 0.795 313 K HN 0.824 nan 8.250 nan 0.000 0.477 314 S N 0.070 115.710 115.700 -0.100 0.000 2.634 314 S HA 0.301 4.694 4.470 -0.127 0.000 0.261 314 S C 1.127 175.709 174.600 -0.029 0.000 1.271 314 S CA -0.339 57.832 58.200 -0.048 0.000 0.985 314 S CB 1.487 64.671 63.200 -0.026 0.000 0.968 314 S HN 0.165 nan 8.310 nan 0.000 0.568 315 A N -0.491 122.341 122.820 0.019 0.000 2.119 315 A HA 0.220 4.464 4.320 -0.127 0.000 0.216 315 A C 0.800 178.463 177.584 0.131 0.000 1.152 315 A CA 0.637 52.716 52.037 0.069 0.000 0.708 315 A CB -0.469 18.562 19.000 0.052 0.000 0.805 315 A HN 0.868 nan 8.150 nan 0.000 0.460 316 E N -0.437 119.825 120.200 0.104 0.000 2.343 316 E HA 0.585 4.859 4.350 -0.127 0.000 0.278 316 E C -1.771 174.897 176.600 0.114 0.000 0.910 316 E CA -0.577 55.904 56.400 0.135 0.000 0.757 316 E CB 1.309 31.057 29.700 0.080 0.000 1.218 316 E HN 0.243 nan 8.360 nan 0.000 0.435 317 L N 2.425 123.746 121.223 0.163 0.000 2.333 317 L HA 0.664 4.928 4.340 -0.127 0.000 0.269 317 L C -0.748 176.181 176.870 0.098 0.000 1.010 317 L CA -1.292 53.617 54.840 0.114 0.000 0.818 317 L CB 2.072 44.217 42.059 0.143 0.000 1.306 317 L HN 0.315 nan 8.230 nan 0.000 0.430 318 V N 3.401 123.357 119.914 0.070 0.000 2.376 318 V HA 0.423 4.467 4.120 -0.127 0.000 0.287 318 V C -0.165 175.964 176.094 0.058 0.000 1.015 318 V CA -0.364 61.972 62.300 0.060 0.000 0.834 318 V CB 1.676 33.525 31.823 0.042 0.000 1.001 318 V HN 0.473 nan 8.190 nan 0.000 0.428 319 L N 3.015 124.277 121.223 0.065 0.000 2.322 319 L HA 0.558 4.821 4.340 -0.127 0.000 0.279 319 L C 0.270 177.169 176.870 0.048 0.000 1.036 319 L CA -0.677 54.197 54.840 0.057 0.000 0.807 319 L CB 1.452 43.548 42.059 0.062 0.000 1.226 319 L HN 0.463 nan 8.230 nan 0.000 0.433 320 D N 3.223 123.646 120.400 0.039 0.000 2.767 320 D HA 0.333 4.897 4.640 -0.127 0.000 0.231 320 D C -0.477 175.841 176.300 0.030 0.000 1.105 320 D CA 0.477 54.496 54.000 0.032 0.000 1.024 320 D CB -0.220 40.595 40.800 0.026 0.000 1.123 320 D HN 0.299 nan 8.370 nan 0.000 0.470 321 L N 0.000 121.245 121.223 0.037 0.000 2.949 321 L HA 0.000 4.264 4.340 -0.127 0.000 0.249 321 L CA 0.000 54.861 54.840 0.034 0.000 0.813 321 L CB 0.000 42.078 42.059 0.032 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502