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 1oin_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPXXPAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.400 175.510 -0.184 0.000 1.280 2 N CA 0.000 52.975 53.050 -0.125 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 V N 2.690 122.508 119.914 -0.160 0.000 2.434 3 V HA 0.309 4.418 4.120 -0.018 0.000 0.281 3 V C -0.409 175.488 176.094 -0.329 0.000 1.005 3 V CA -0.012 62.183 62.300 -0.174 0.000 1.089 3 V CB 0.113 31.880 31.823 -0.093 0.000 0.978 3 V HN 0.538 nan 8.190 nan 0.000 0.474 4 K N 4.219 124.359 120.400 -0.434 0.000 2.419 4 K HA 0.450 4.759 4.320 -0.018 0.000 0.244 4 K C -0.437 176.007 176.600 -0.260 0.000 1.045 4 K CA -0.820 54.935 56.287 -0.888 0.000 1.004 4 K CB 1.495 33.285 32.500 -1.183 0.000 1.376 4 K HN 0.466 nan 8.250 nan 0.000 0.460 5 K N 1.596 122.033 120.400 0.062 0.000 2.172 5 K HA 0.403 4.712 4.320 -0.018 0.000 0.276 5 K C -0.671 176.170 176.600 0.402 0.000 1.013 5 K CA -0.347 56.101 56.287 0.269 0.000 0.913 5 K CB 0.471 33.073 32.500 0.169 0.000 1.055 5 K HN 0.124 nan 8.250 nan 0.000 0.461 6 F N 3.543 123.594 119.950 0.168 0.000 2.403 6 F HA 0.423 4.939 4.527 -0.017 0.000 0.326 6 F C -1.492 174.297 175.800 -0.019 0.000 1.081 6 F CA -2.184 55.805 58.000 -0.018 0.000 1.041 6 F CB 0.594 39.398 39.000 -0.327 0.000 1.234 6 F HN 0.504 nan 8.300 nan 0.000 0.503 7 P HA -0.020 nan 4.420 nan 0.000 0.270 7 P C 0.726 178.119 177.300 0.155 0.000 1.227 7 P CA 0.050 63.197 63.100 0.077 0.000 0.788 7 P CB 0.566 32.304 31.700 0.064 0.000 0.926 8 E N 1.033 121.303 120.200 0.117 0.000 2.153 8 E HA -0.127 4.213 4.350 -0.018 0.000 0.194 8 E C 2.022 178.702 176.600 0.133 0.000 0.988 8 E CA 1.564 58.037 56.400 0.122 0.000 0.811 8 E CB -0.594 29.157 29.700 0.084 0.000 0.746 8 E HN 0.676 nan 8.360 nan 0.000 0.466 9 G N 0.439 109.313 108.800 0.123 0.000 2.509 9 G HA2 -0.210 3.740 3.960 -0.018 0.000 0.218 9 G HA3 -0.210 3.740 3.960 -0.018 0.000 0.218 9 G C 0.556 175.522 174.900 0.111 0.000 1.124 9 G CA -0.382 44.781 45.100 0.106 0.000 0.776 9 G HN 0.159 nan 8.290 nan 0.000 0.547 10 F N 1.092 121.013 119.950 -0.048 0.000 2.580 10 F HA 0.118 4.635 4.527 -0.018 0.000 0.398 10 F C 0.210 175.823 175.800 -0.311 0.000 1.023 10 F CA -0.732 57.142 58.000 -0.211 0.000 1.188 10 F CB 0.535 39.358 39.000 -0.294 0.000 1.005 10 F HN -0.187 nan 8.300 nan 0.000 0.546 11 L N 7.702 128.463 121.223 -0.770 0.000 2.295 11 L HA 0.096 4.425 4.340 -0.018 0.000 0.288 11 L C -1.004 175.372 176.870 -0.824 0.000 1.079 11 L CA -0.424 54.069 54.840 -0.578 0.000 0.830 11 L CB -0.362 41.465 42.059 -0.386 0.000 1.200 11 L HN 0.517 nan 8.230 nan 0.000 0.438 12 W N 3.847 124.989 121.300 -0.262 0.000 2.331 12 W HA 0.592 5.240 4.660 -0.019 0.000 0.306 12 W C 0.777 177.160 176.519 -0.227 0.000 1.162 12 W CA -0.385 56.861 57.345 -0.166 0.000 1.232 12 W CB 1.522 30.904 29.460 -0.129 0.000 1.235 12 W HN 0.647 nan 8.180 nan 0.000 0.479 13 G N 1.383 110.135 108.800 -0.079 0.000 2.630 13 G HA2 0.719 4.669 3.960 -0.018 0.000 0.296 13 G HA3 0.719 4.669 3.960 -0.018 0.000 0.296 13 G C -1.193 173.874 174.900 0.278 0.000 1.285 13 G CA -0.912 44.061 45.100 -0.213 0.000 0.958 13 G HN 0.569 nan 8.290 nan 0.000 0.479 14 V N -2.697 117.474 119.914 0.428 0.000 2.960 14 V HA 0.983 5.093 4.120 -0.018 0.000 0.315 14 V C -0.089 176.291 176.094 0.476 0.000 1.087 14 V CA -0.833 61.699 62.300 0.388 0.000 0.982 14 V CB 1.438 33.407 31.823 0.243 0.000 1.039 14 V HN 1.721 nan 8.190 nan 0.000 0.437 15 A N 2.056 125.012 122.820 0.226 0.000 2.414 15 A HA 1.011 5.321 4.320 -0.018 0.000 0.306 15 A C -0.116 177.315 177.584 -0.255 0.000 1.054 15 A CA 0.021 52.111 52.037 0.089 0.000 0.724 15 A CB 1.880 21.004 19.000 0.207 0.000 1.267 15 A HN 1.874 nan 8.150 nan 0.000 0.418 16 T N -1.724 112.724 114.554 -0.177 0.000 2.716 16 T HA 0.918 5.258 4.350 -0.018 0.000 0.286 16 T C -0.378 174.279 174.700 -0.072 0.000 1.052 16 T CA -0.228 61.678 62.100 -0.323 0.000 1.024 16 T CB 1.546 70.323 68.868 -0.152 0.000 1.349 16 T HN 2.219 nan 8.240 nan 0.000 0.525 17 A N 0.392 123.155 122.820 -0.095 0.000 2.486 17 A HA 0.709 5.018 4.320 -0.018 0.000 0.300 17 A C 1.121 178.670 177.584 -0.058 0.000 1.048 17 A CA -0.114 51.776 52.037 -0.244 0.000 0.696 17 A CB 1.348 19.871 19.000 -0.795 0.000 1.278 17 A HN 1.446 nan 8.150 nan 0.000 0.405 18 S N 1.323 117.072 115.700 0.083 0.000 2.369 18 S HA -0.322 4.138 4.470 -0.018 0.000 0.225 18 S C 1.691 176.389 174.600 0.163 0.000 1.043 18 S CA 2.265 60.609 58.200 0.240 0.000 1.074 18 S CB -0.952 62.478 63.200 0.383 0.000 0.962 18 S HN 1.081 nan 8.310 nan 0.000 0.433 19 Y N 2.532 122.870 120.300 0.064 0.000 2.352 19 Y HA -0.028 4.504 4.550 -0.031 0.000 0.292 19 Y C 2.634 178.411 175.900 -0.204 0.000 1.136 19 Y CA 1.645 59.737 58.100 -0.012 0.000 1.227 19 Y CB -0.432 38.091 38.460 0.106 0.000 0.991 19 Y HN 0.380 nan 8.280 nan 0.000 0.545 20 Q N -0.466 119.171 119.800 -0.272 0.000 2.297 20 Q HA -0.031 4.298 4.340 -0.018 0.000 0.204 20 Q C 1.842 177.764 176.000 -0.130 0.000 0.962 20 Q CA 1.611 57.227 55.803 -0.312 0.000 0.879 20 Q CB 0.106 28.634 28.738 -0.349 0.000 0.947 20 Q HN 0.774 nan 8.270 nan 0.000 0.462 21 I N -4.624 115.888 120.570 -0.097 0.000 4.433 21 I HA 0.157 4.316 4.170 -0.018 0.000 0.322 21 I C 1.466 177.626 176.117 0.071 0.000 1.284 21 I CA 0.005 61.299 61.300 -0.010 0.000 1.269 21 I CB 0.210 38.160 38.000 -0.082 0.000 1.219 21 I HN -0.129 nan 8.210 nan 0.000 0.436 22 E N 2.459 122.699 120.200 0.066 0.000 2.072 22 E HA 0.152 4.491 4.350 -0.018 0.000 0.190 22 E C 1.438 178.088 176.600 0.083 0.000 0.982 22 E CA 0.932 57.442 56.400 0.183 0.000 0.803 22 E CB -0.220 29.599 29.700 0.198 0.000 0.755 22 E HN 0.649 nan 8.360 nan 0.000 0.453 23 G N 0.708 109.463 108.800 -0.076 0.000 2.692 23 G HA2 -0.352 3.598 3.960 -0.018 0.000 0.248 23 G HA3 -0.352 3.598 3.960 -0.018 0.000 0.248 23 G C 0.146 174.949 174.900 -0.161 0.000 1.340 23 G CA -0.093 44.940 45.100 -0.111 0.000 0.896 23 G HN 0.276 nan 8.290 nan 0.000 0.570 24 S N -0.037 115.566 115.700 -0.162 0.000 3.477 24 S HA -0.167 4.292 4.470 -0.018 0.000 0.371 24 S C -0.342 174.039 174.600 -0.365 0.000 0.965 24 S CA 1.389 59.414 58.200 -0.292 0.000 1.239 24 S CB -0.713 62.196 63.200 -0.484 0.000 0.918 24 S HN 0.972 nan 8.310 nan 0.000 0.498 25 P HA -0.045 nan 4.420 nan 0.000 0.220 25 P C 0.874 178.058 177.300 -0.194 0.000 1.148 25 P CA 0.953 63.986 63.100 -0.112 0.000 0.803 25 P CB 0.025 31.771 31.700 0.077 0.000 0.782 26 L N -1.759 119.325 121.223 -0.233 0.000 2.728 26 L HA 0.350 4.679 4.340 -0.018 0.000 0.238 26 L C 1.188 177.944 176.870 -0.190 0.000 1.143 26 L CA -0.596 54.114 54.840 -0.217 0.000 0.937 26 L CB -0.228 41.691 42.059 -0.233 0.000 1.225 26 L HN -0.179 nan 8.230 nan 0.000 0.507 27 A N -0.042 122.616 122.820 -0.271 0.000 2.425 27 A HA 0.145 4.455 4.320 -0.018 0.000 0.242 27 A C 0.514 178.012 177.584 -0.143 0.000 1.077 27 A CA -0.043 51.852 52.037 -0.237 0.000 0.781 27 A CB 0.003 18.763 19.000 -0.400 0.000 1.020 27 A HN 0.503 nan 8.150 nan 0.000 0.494 28 D N 0.145 120.522 120.400 -0.038 0.000 2.708 28 D HA -0.186 4.443 4.640 -0.018 0.000 0.236 28 D C 0.973 177.286 176.300 0.020 0.000 1.146 28 D CA 2.465 56.480 54.000 0.026 0.000 0.662 28 D CB -1.582 39.280 40.800 0.102 0.000 1.059 28 D HN 1.962 nan 8.370 nan 0.000 0.428 29 G N -1.466 107.331 108.800 -0.006 0.000 2.148 29 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.254 29 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.254 29 G C 0.549 175.450 174.900 0.001 0.000 0.981 29 G CA 0.722 45.823 45.100 0.001 0.000 0.670 29 G HN 1.289 nan 8.290 nan 0.000 0.528 30 A N 0.202 123.011 122.820 -0.019 0.000 2.498 30 A HA 0.634 4.944 4.320 -0.018 0.000 0.239 30 A C 1.271 178.836 177.584 -0.031 0.000 1.068 30 A CA 0.997 53.029 52.037 -0.008 0.000 0.766 30 A CB 0.358 19.334 19.000 -0.039 0.000 1.003 30 A HN 1.794 nan 8.150 nan 0.000 0.497 31 G N 1.180 109.976 108.800 -0.006 0.000 2.539 31 G HA2 0.463 4.413 3.960 -0.018 0.000 0.258 31 G HA3 0.463 4.413 3.960 -0.018 0.000 0.258 31 G C 0.288 175.162 174.900 -0.043 0.000 1.202 31 G CA -0.828 44.256 45.100 -0.027 0.000 0.851 31 G HN 0.763 nan 8.290 nan 0.000 0.556 32 M N 1.076 120.637 119.600 -0.066 0.000 2.249 32 M HA 0.120 4.589 4.480 -0.018 0.000 0.340 32 M C 1.022 177.364 176.300 0.069 0.000 1.166 32 M CA 0.175 55.428 55.300 -0.078 0.000 1.115 32 M CB 0.701 33.223 32.600 -0.129 0.000 1.606 32 M HN 0.647 nan 8.290 nan 0.000 0.448 33 S N 2.647 118.425 115.700 0.130 0.000 2.722 33 S HA 0.438 4.898 4.470 -0.018 0.000 0.292 33 S C 0.959 175.689 174.600 0.218 0.000 1.135 33 S CA -0.997 57.316 58.200 0.188 0.000 1.003 33 S CB 0.812 64.150 63.200 0.230 0.000 1.067 33 S HN 0.789 nan 8.310 nan 0.000 0.546 34 I N -2.845 117.854 120.570 0.214 0.000 2.567 34 I HA 0.041 4.200 4.170 -0.018 0.000 0.257 34 I C 1.600 177.698 176.117 -0.032 0.000 1.184 34 I CA 0.852 62.239 61.300 0.145 0.000 1.451 34 I CB -0.357 37.676 38.000 0.054 0.000 1.089 34 I HN 0.633 nan 8.210 nan 0.000 0.441 35 W N 0.979 122.272 121.300 -0.012 0.000 2.453 35 W HA -0.055 4.573 4.660 -0.053 0.000 0.289 35 W C 2.701 179.149 176.519 -0.118 0.000 1.215 35 W CA 1.553 58.795 57.345 -0.172 0.000 1.297 35 W CB -0.386 28.688 29.460 -0.643 0.000 1.113 35 W HN 0.260 nan 8.180 nan 0.000 0.551 36 H N -0.075 119.031 119.070 0.060 0.000 2.319 36 H HA -0.207 4.342 4.556 -0.012 0.000 0.299 36 H C 2.337 177.772 175.328 0.178 0.000 1.092 36 H CA 3.101 59.285 56.048 0.227 0.000 1.302 36 H CB -0.298 29.547 29.762 0.138 0.000 1.373 36 H HN 0.024 nan 8.280 nan 0.000 0.497 37 T N -2.567 112.009 114.554 0.036 0.000 2.896 37 T HA -0.135 4.205 4.350 -0.018 0.000 0.263 37 T C 1.996 176.695 174.700 -0.002 0.000 1.050 37 T CA 0.871 62.912 62.100 -0.097 0.000 1.140 37 T CB -0.775 67.914 68.868 -0.298 0.000 0.877 37 T HN 0.295 nan 8.240 nan 0.000 0.457 38 F N 3.385 123.251 119.950 -0.140 0.000 2.102 38 F HA -0.077 4.432 4.527 -0.031 0.000 0.298 38 F C 2.651 178.403 175.800 -0.080 0.000 1.105 38 F CA 1.697 59.576 58.000 -0.201 0.000 1.239 38 F CB -0.357 38.330 39.000 -0.522 0.000 0.991 38 F HN 0.326 nan 8.300 nan 0.000 0.474 39 S N -1.733 114.040 115.700 0.121 0.000 2.461 39 S HA -0.132 4.328 4.470 -0.018 0.000 0.228 39 S C 1.703 176.224 174.600 -0.131 0.000 1.005 39 S CA 0.758 59.022 58.200 0.108 0.000 0.942 39 S CB -0.940 62.484 63.200 0.374 0.000 0.776 39 S HN 0.533 nan 8.310 nan 0.000 0.514 40 H N 1.338 120.323 119.070 -0.141 0.000 2.547 40 H HA 0.190 4.744 4.556 -0.005 0.000 0.266 40 H C -0.117 175.120 175.328 -0.152 0.000 0.988 40 H CA 0.632 56.578 56.048 -0.170 0.000 1.147 40 H CB 0.039 29.640 29.762 -0.269 0.000 1.365 40 H HN 0.381 nan 8.280 nan 0.000 0.589 41 T N 3.472 117.954 114.554 -0.120 0.000 2.806 41 T HA 0.204 4.543 4.350 -0.018 0.000 0.290 41 T C -2.305 172.294 174.700 -0.168 0.000 0.966 41 T CA -1.442 60.570 62.100 -0.147 0.000 1.060 41 T CB 1.743 70.487 68.868 -0.208 0.000 0.927 41 T HN 0.081 nan 8.240 nan 0.000 0.485 42 P HA 0.282 nan 4.420 nan 0.000 0.268 42 P C 1.040 178.274 177.300 -0.110 0.000 1.204 42 P CA 0.560 63.606 63.100 -0.091 0.000 0.768 42 P CB 0.382 32.048 31.700 -0.057 0.000 0.842 43 G N 2.876 111.618 108.800 -0.096 0.000 2.195 43 G HA2 -0.270 3.680 3.960 -0.018 0.000 0.246 43 G HA3 -0.270 3.680 3.960 -0.018 0.000 0.246 43 G C 1.173 176.003 174.900 -0.116 0.000 0.984 43 G CA 0.049 45.099 45.100 -0.083 0.000 0.633 43 G HN 0.472 nan 8.290 nan 0.000 0.525 44 N N -0.317 118.251 118.700 -0.221 0.000 2.336 44 N HA 0.202 4.932 4.740 -0.018 0.000 0.177 44 N C 0.696 176.150 175.510 -0.093 0.000 1.018 44 N CA 1.377 54.215 53.050 -0.353 0.000 0.878 44 N CB 0.333 38.167 38.487 -1.089 0.000 0.997 44 N HN 0.418 nan 8.380 nan 0.000 0.433 45 V N 1.176 121.074 119.914 -0.027 0.000 2.604 45 V HA 0.222 4.331 4.120 -0.018 0.000 0.305 45 V C 0.207 176.329 176.094 0.047 0.000 1.043 45 V CA -1.278 61.084 62.300 0.104 0.000 0.888 45 V CB 2.277 34.237 31.823 0.228 0.000 0.995 45 V HN -0.016 nan 8.190 nan 0.000 0.429 46 K N 3.894 124.316 120.400 0.036 0.000 2.543 46 K HA -0.069 4.241 4.320 -0.018 0.000 0.279 46 K C 0.974 177.581 176.600 0.012 0.000 1.001 46 K CA 0.827 57.120 56.287 0.010 0.000 1.088 46 K CB -0.050 32.444 32.500 -0.010 0.000 0.863 46 K HN 0.785 nan 8.250 nan 0.000 0.488 47 N N 2.406 121.113 118.700 0.013 0.000 2.732 47 N HA -0.238 4.492 4.740 -0.018 0.000 0.250 47 N C 0.562 176.085 175.510 0.021 0.000 1.097 47 N CA 1.391 54.452 53.050 0.019 0.000 0.812 47 N CB -1.473 37.032 38.487 0.030 0.000 1.148 47 N HN 0.992 nan 8.380 nan 0.000 0.572 48 G N -0.485 108.324 108.800 0.014 0.000 2.155 48 G HA2 -0.315 3.634 3.960 -0.018 0.000 0.257 48 G HA3 -0.315 3.634 3.960 -0.018 0.000 0.257 48 G C -0.211 174.706 174.900 0.029 0.000 0.983 48 G CA 0.521 45.622 45.100 0.001 0.000 0.676 48 G HN 0.513 nan 8.290 nan 0.000 0.528 49 D N 0.811 121.270 120.400 0.099 0.000 2.423 49 D HA 0.498 5.127 4.640 -0.018 0.000 0.238 49 D C 1.154 177.620 176.300 0.276 0.000 1.142 49 D CA 1.416 55.542 54.000 0.209 0.000 0.884 49 D CB 1.104 42.019 40.800 0.191 0.000 1.199 49 D HN 0.642 nan 8.370 nan 0.000 0.438 50 T N -2.900 111.763 114.554 0.183 0.000 2.838 50 T HA 0.585 4.925 4.350 -0.018 0.000 0.292 50 T C 0.873 175.331 174.700 -0.403 0.000 1.113 50 T CA -0.808 61.247 62.100 -0.076 0.000 1.008 50 T CB 1.467 70.202 68.868 -0.222 0.000 1.259 50 T HN 0.174 nan 8.240 nan 0.000 0.520 51 G N -0.164 108.245 108.800 -0.652 0.000 3.262 51 G HA2 0.153 4.102 3.960 -0.018 0.000 0.228 51 G HA3 0.153 4.102 3.960 -0.018 0.000 0.228 51 G C 0.541 175.216 174.900 -0.375 0.000 1.197 51 G CA -0.116 44.416 45.100 -0.947 0.000 0.819 51 G HN 0.743 nan 8.290 nan 0.000 0.531 52 D N 0.244 120.596 120.400 -0.080 0.000 2.133 52 D HA -0.116 4.514 4.640 -0.018 0.000 0.195 52 D C 2.379 178.653 176.300 -0.043 0.000 0.997 52 D CA 1.096 55.113 54.000 0.029 0.000 0.840 52 D CB 0.267 41.133 40.800 0.109 0.000 0.947 52 D HN 0.297 nan 8.370 nan 0.000 0.452 53 V N -0.804 119.071 119.914 -0.064 0.000 2.948 53 V HA 0.389 4.498 4.120 -0.018 0.000 0.234 53 V C 1.239 177.295 176.094 -0.063 0.000 1.205 53 V CA 0.589 62.852 62.300 -0.061 0.000 1.234 53 V CB -0.149 31.633 31.823 -0.068 0.000 1.020 53 V HN 0.327 nan 8.190 nan 0.000 0.491 54 A N 0.223 122.992 122.820 -0.086 0.000 5.479 54 A HA -0.369 3.941 4.320 -0.018 0.000 0.301 54 A C 1.382 179.001 177.584 0.058 0.000 1.961 54 A CA 1.705 53.751 52.037 0.016 0.000 0.716 54 A CB -2.042 16.962 19.000 0.005 0.000 1.266 54 A HN 0.688 nan 8.150 nan 0.000 0.372 55 C N 0.137 119.526 119.300 0.148 0.000 2.613 55 C HA 0.441 4.891 4.460 -0.018 0.000 0.273 55 C C 1.063 176.128 174.990 0.125 0.000 1.304 55 C CA 1.054 60.165 59.018 0.155 0.000 1.702 55 C CB -1.430 26.393 27.740 0.139 0.000 1.792 55 C HN 1.150 nan 8.230 nan 0.000 0.588 56 D N 0.239 120.707 120.400 0.112 0.000 2.737 56 D HA -0.284 4.346 4.640 -0.018 0.000 0.233 56 D C 0.666 177.083 176.300 0.195 0.000 1.155 56 D CA 1.047 55.121 54.000 0.123 0.000 0.667 56 D CB -1.460 39.383 40.800 0.071 0.000 1.060 56 D HN 0.759 nan 8.370 nan 0.000 0.427 57 H N -1.423 117.738 119.070 0.151 0.000 2.457 57 H HA -0.100 4.446 4.556 -0.017 0.000 0.294 57 H C 1.683 177.234 175.328 0.372 0.000 1.064 57 H CA 1.805 57.985 56.048 0.220 0.000 1.330 57 H CB -0.164 29.727 29.762 0.214 0.000 1.395 57 H HN 0.472 nan 8.280 nan 0.000 0.541 58 Y N 0.674 121.120 120.300 0.244 0.000 2.241 58 Y HA -0.242 4.297 4.550 -0.017 0.000 0.286 58 Y C 1.563 177.618 175.900 0.259 0.000 1.166 58 Y CA 1.949 60.108 58.100 0.099 0.000 1.203 58 Y CB -0.052 38.302 38.460 -0.177 0.000 0.977 58 Y HN 0.371 nan 8.280 nan 0.000 0.529 59 N N -0.662 118.165 118.700 0.212 0.000 2.414 59 N HA 0.051 4.780 4.740 -0.018 0.000 0.177 59 N C 1.020 176.506 175.510 -0.040 0.000 1.062 59 N CA 0.562 53.679 53.050 0.112 0.000 0.890 59 N CB 0.033 38.571 38.487 0.085 0.000 1.070 59 N HN 0.385 nan 8.380 nan 0.000 0.454 60 R N 0.987 121.443 120.500 -0.073 0.000 2.427 60 R HA 0.119 4.449 4.340 -0.018 0.000 0.262 60 R C 1.667 177.739 176.300 -0.380 0.000 0.943 60 R CA -0.301 55.666 56.100 -0.221 0.000 1.081 60 R CB -0.118 30.125 30.300 -0.095 0.000 1.166 60 R HN 0.357 nan 8.270 nan 0.000 0.534 61 W N 1.937 122.934 121.300 -0.505 0.000 2.290 61 W HA -0.285 4.363 4.660 -0.020 0.000 0.318 61 W C 1.180 177.469 176.519 -0.384 0.000 1.248 61 W CA 1.159 58.032 57.345 -0.787 0.000 1.263 61 W CB -0.804 28.199 29.460 -0.762 0.000 1.147 61 W HN 0.029 nan 8.180 nan 0.000 0.494 62 K N 1.383 121.038 120.400 -1.241 0.000 2.026 62 K HA -0.276 4.034 4.320 -0.018 0.000 0.208 62 K C 2.394 178.723 176.600 -0.452 0.000 1.048 62 K CA 2.254 57.971 56.287 -0.949 0.000 0.929 62 K CB -0.524 31.212 32.500 -1.275 0.000 0.713 62 K HN 0.306 nan 8.250 nan 0.000 0.439 63 E N 0.428 120.383 120.200 -0.408 0.000 2.085 63 E HA -0.255 4.084 4.350 -0.018 0.000 0.194 63 E C 1.213 177.712 176.600 -0.168 0.000 0.994 63 E CA 1.859 58.115 56.400 -0.241 0.000 0.801 63 E CB -0.081 29.497 29.700 -0.203 0.000 0.743 63 E HN 0.306 nan 8.360 nan 0.000 0.453 64 D N 0.637 120.950 120.400 -0.146 0.000 2.117 64 D HA -0.121 4.509 4.640 -0.018 0.000 0.198 64 D C 2.158 178.387 176.300 -0.118 0.000 0.982 64 D CA 1.093 55.051 54.000 -0.069 0.000 0.828 64 D CB -0.197 40.660 40.800 0.095 0.000 0.967 64 D HN 0.355 nan 8.370 nan 0.000 0.464 65 I N 1.095 121.590 120.570 -0.126 0.000 2.202 65 I HA -0.228 3.932 4.170 -0.018 0.000 0.242 65 I C 2.207 178.257 176.117 -0.112 0.000 1.091 65 I CA 1.049 62.263 61.300 -0.143 0.000 1.368 65 I CB -0.244 37.715 38.000 -0.067 0.000 1.058 65 I HN -0.041 nan 8.210 nan 0.000 0.410 66 E N 0.991 121.123 120.200 -0.113 0.000 2.130 66 E HA -0.242 4.098 4.350 -0.018 0.000 0.196 66 E C 2.236 178.793 176.600 -0.073 0.000 0.998 66 E CA 1.386 57.731 56.400 -0.091 0.000 0.806 66 E CB -0.155 29.481 29.700 -0.107 0.000 0.738 66 E HN 0.512 nan 8.360 nan 0.000 0.459 67 I N 0.802 121.323 120.570 -0.082 0.000 2.226 67 I HA -0.292 3.868 4.170 -0.018 0.000 0.245 67 I C 2.334 178.418 176.117 -0.055 0.000 1.100 67 I CA 1.091 62.352 61.300 -0.065 0.000 1.374 67 I CB -0.311 37.646 38.000 -0.072 0.000 1.057 67 I HN 0.132 nan 8.210 nan 0.000 0.413 68 I N 0.592 121.114 120.570 -0.079 0.000 2.163 68 I HA -0.321 3.838 4.170 -0.018 0.000 0.243 68 I C 2.655 178.759 176.117 -0.022 0.000 1.085 68 I CA 1.600 62.866 61.300 -0.058 0.000 1.347 68 I CB -0.472 37.453 38.000 -0.125 0.000 1.044 68 I HN 0.311 nan 8.210 nan 0.000 0.408 69 E N 1.710 121.892 120.200 -0.030 0.000 2.023 69 E HA -0.332 4.008 4.350 -0.018 0.000 0.196 69 E C 2.262 178.856 176.600 -0.010 0.000 1.003 69 E CA 1.861 58.252 56.400 -0.014 0.000 0.809 69 E CB -0.105 29.583 29.700 -0.020 0.000 0.755 69 E HN 0.292 nan 8.360 nan 0.000 0.449 70 K N -0.059 120.332 120.400 -0.015 0.000 2.089 70 K HA -0.201 4.109 4.320 -0.018 0.000 0.210 70 K C 2.076 178.681 176.600 0.008 0.000 1.048 70 K CA 1.366 57.651 56.287 -0.003 0.000 0.926 70 K CB -0.139 32.360 32.500 -0.003 0.000 0.714 70 K HN 0.156 nan 8.250 nan 0.000 0.448 71 L N 0.338 121.563 121.223 0.005 0.000 2.376 71 L HA 0.072 4.401 4.340 -0.018 0.000 0.219 71 L C 1.261 178.118 176.870 -0.021 0.000 1.133 71 L CA 1.799 56.644 54.840 0.009 0.000 0.816 71 L CB -0.453 41.620 42.059 0.022 0.000 0.933 71 L HN 0.581 nan 8.230 nan 0.000 0.449 72 G N -0.904 107.887 108.800 -0.016 0.000 2.160 72 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.251 72 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.251 72 G C 0.414 175.301 174.900 -0.022 0.000 1.008 72 G CA 0.312 45.397 45.100 -0.024 0.000 0.724 72 G HN 0.166 nan 8.290 nan 0.000 0.514 73 V N 0.014 119.932 119.914 0.007 0.000 2.637 73 V HA 0.196 4.306 4.120 -0.018 0.000 0.296 73 V C 1.594 177.738 176.094 0.083 0.000 1.046 73 V CA 1.028 63.360 62.300 0.053 0.000 1.066 73 V CB 1.464 33.369 31.823 0.137 0.000 0.968 73 V HN 0.428 nan 8.190 nan 0.000 0.483 74 K N 2.831 123.292 120.400 0.102 0.000 2.356 74 K HA 0.419 4.728 4.320 -0.018 0.000 0.195 74 K C 0.379 177.048 176.600 0.117 0.000 1.037 74 K CA 0.633 56.980 56.287 0.100 0.000 1.014 74 K CB 0.639 33.202 32.500 0.104 0.000 0.815 74 K HN 0.764 nan 8.250 nan 0.000 0.507 75 A N 0.632 123.525 122.820 0.121 0.000 2.486 75 A HA 0.474 4.784 4.320 -0.018 0.000 0.300 75 A C -2.101 175.732 177.584 0.416 0.000 1.048 75 A CA -0.576 51.583 52.037 0.203 0.000 0.696 75 A CB 1.025 19.993 19.000 -0.053 0.000 1.278 75 A HN 0.143 nan 8.150 nan 0.000 0.405 76 Y N 1.984 122.497 120.300 0.356 0.000 2.332 76 Y HA 0.539 5.077 4.550 -0.019 0.000 0.326 76 Y C -0.017 176.092 175.900 0.347 0.000 0.978 76 Y CA -0.988 57.324 58.100 0.355 0.000 1.205 76 Y CB 1.236 39.862 38.460 0.276 0.000 1.131 76 Y HN 0.730 nan 8.280 nan 0.000 0.462 77 R N 7.110 127.592 120.500 -0.030 0.000 2.210 77 R HA 0.403 4.732 4.340 -0.018 0.000 0.338 77 R C -1.416 174.563 176.300 -0.534 0.000 1.062 77 R CA -0.201 55.648 56.100 -0.418 0.000 0.902 77 R CB 0.104 30.000 30.300 -0.675 0.000 1.050 77 R HN 0.609 nan 8.270 nan 0.000 0.461 78 F N 0.398 119.936 119.950 -0.688 0.000 2.640 78 F HA 0.655 5.170 4.527 -0.020 0.000 0.324 78 F C -0.717 174.927 175.800 -0.261 0.000 1.077 78 F CA -1.119 56.544 58.000 -0.562 0.000 0.965 78 F CB 1.328 39.888 39.000 -0.732 0.000 1.351 78 F HN 0.308 nan 8.300 nan 0.000 0.487 79 S N 1.393 117.104 115.700 0.018 0.000 2.607 79 S HA 0.777 5.236 4.470 -0.018 0.000 0.303 79 S C -1.043 173.608 174.600 0.084 0.000 1.086 79 S CA -0.790 57.400 58.200 -0.017 0.000 0.995 79 S CB 1.526 64.765 63.200 0.064 0.000 1.084 79 S HN 0.732 nan 8.310 nan 0.000 0.507 80 I N 2.206 122.756 120.570 -0.034 0.000 2.377 80 I HA 0.288 4.447 4.170 -0.018 0.000 0.293 80 I C 0.368 176.620 176.117 0.225 0.000 0.987 80 I CA -0.578 60.591 61.300 -0.218 0.000 1.185 80 I CB 1.948 39.773 38.000 -0.290 0.000 1.341 80 I HN 0.787 nan 8.210 nan 0.000 0.455 81 S N 6.623 122.546 115.700 0.370 0.000 2.437 81 S HA -0.027 4.432 4.470 -0.018 0.000 0.304 81 S C 0.936 175.823 174.600 0.479 0.000 1.167 81 S CA -0.331 58.151 58.200 0.470 0.000 1.106 81 S CB 0.006 63.501 63.200 0.492 0.000 1.099 81 S HN 0.685 nan 8.310 nan 0.000 0.524 82 W N 7.606 129.028 121.300 0.203 0.000 2.302 82 W HA -0.092 4.556 4.660 -0.019 0.000 0.320 82 W C -1.355 175.115 176.519 -0.083 0.000 1.241 82 W CA 1.640 58.855 57.345 -0.217 0.000 1.264 82 W CB -1.789 27.430 29.460 -0.402 0.000 1.154 82 W HN 0.621 nan 8.180 nan 0.000 0.483 83 P HA -0.127 nan 4.420 nan 0.000 0.226 83 P C 1.381 178.788 177.300 0.177 0.000 1.153 83 P CA 1.587 64.768 63.100 0.134 0.000 0.777 83 P CB -0.315 31.430 31.700 0.076 0.000 0.794 84 R N -0.659 119.999 120.500 0.264 0.000 2.148 84 R HA 0.004 4.333 4.340 -0.018 0.000 0.227 84 R C 2.044 178.524 176.300 0.300 0.000 1.103 84 R CA 0.900 57.161 56.100 0.270 0.000 0.983 84 R CB -0.386 30.137 30.300 0.373 0.000 0.874 84 R HN 0.233 nan 8.270 nan 0.000 0.451 85 I N 0.191 120.971 120.570 0.351 0.000 2.429 85 I HA -0.002 4.158 4.170 -0.018 0.000 0.247 85 I C 0.723 176.989 176.117 0.249 0.000 1.099 85 I CA 0.851 62.353 61.300 0.338 0.000 1.422 85 I CB -0.304 37.957 38.000 0.436 0.000 1.112 85 I HN 0.008 nan 8.210 nan 0.000 0.430 86 L N 1.438 122.813 121.223 0.252 0.000 2.417 86 L HA 0.314 4.644 4.340 -0.018 0.000 0.259 86 L C -1.791 175.141 176.870 0.103 0.000 1.023 86 L CA -1.040 53.912 54.840 0.187 0.000 0.901 86 L CB 1.685 43.901 42.059 0.262 0.000 1.227 86 L HN -0.159 nan 8.230 nan 0.000 0.454 87 P HA -0.161 nan 4.420 nan 0.000 0.217 87 P C 0.658 177.932 177.300 -0.043 0.000 1.148 87 P CA 1.154 64.264 63.100 0.016 0.000 0.828 87 P CB 0.391 32.102 31.700 0.018 0.000 0.783 88 E N -2.366 117.797 120.200 -0.062 0.000 2.463 88 E HA 0.249 4.588 4.350 -0.018 0.000 0.193 88 E C 1.493 177.959 176.600 -0.223 0.000 1.041 88 E CA 0.580 56.902 56.400 -0.131 0.000 0.879 88 E CB -0.433 29.201 29.700 -0.111 0.000 0.997 88 E HN 0.133 nan 8.360 nan 0.000 0.478 89 G N 0.380 109.065 108.800 -0.193 0.000 2.454 89 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.225 89 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.225 89 G C 0.756 175.686 174.900 0.050 0.000 1.138 89 G CA 0.544 45.470 45.100 -0.291 0.000 0.667 89 G HN 0.489 nan 8.290 nan 0.000 0.512 90 T N -2.768 111.746 114.554 -0.067 0.000 2.864 90 T HA 0.840 5.180 4.350 -0.018 0.000 0.289 90 T C 1.376 176.083 174.700 0.011 0.000 1.082 90 T CA 0.871 62.992 62.100 0.035 0.000 1.009 90 T CB 1.845 70.710 68.868 -0.005 0.000 1.234 90 T HN 2.323 nan 8.240 nan 0.000 0.526 91 G N 1.472 110.294 108.800 0.038 0.000 2.652 91 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.278 91 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.278 91 G C 0.026 174.947 174.900 0.035 0.000 1.263 91 G CA 0.106 45.219 45.100 0.023 0.000 0.966 91 G HN 1.009 nan 8.290 nan 0.000 0.544 92 R N 0.431 120.946 120.500 0.025 0.000 2.522 92 R HA 0.410 4.739 4.340 -0.018 0.000 0.284 92 R C -0.103 176.232 176.300 0.057 0.000 1.032 92 R CA 0.061 56.181 56.100 0.034 0.000 1.049 92 R CB 0.267 30.581 30.300 0.023 0.000 0.956 92 R HN 0.436 nan 8.270 nan 0.000 0.422 93 V N 4.766 124.717 119.914 0.061 0.000 2.427 93 V HA 0.107 4.216 4.120 -0.018 0.000 0.286 93 V C -0.023 176.123 176.094 0.086 0.000 1.034 93 V CA -0.758 61.591 62.300 0.082 0.000 0.893 93 V CB 1.427 33.289 31.823 0.066 0.000 0.982 93 V HN 0.743 nan 8.190 nan 0.000 0.452 94 N N 3.435 122.204 118.700 0.115 0.000 2.500 94 N HA 0.139 4.868 4.740 -0.018 0.000 0.236 94 N C 0.809 176.401 175.510 0.136 0.000 1.022 94 N CA -0.228 52.891 53.050 0.115 0.000 0.935 94 N CB 1.427 39.988 38.487 0.123 0.000 1.147 94 N HN 0.634 nan 8.380 nan 0.000 0.512 95 Q N 3.502 123.368 119.800 0.109 0.000 2.181 95 Q HA -0.104 4.226 4.340 -0.018 0.000 0.205 95 Q C 0.974 177.058 176.000 0.141 0.000 0.980 95 Q CA 1.826 57.698 55.803 0.115 0.000 0.862 95 Q CB 0.118 28.906 28.738 0.084 0.000 0.905 95 Q HN 0.601 nan 8.270 nan 0.000 0.429 96 K N -1.261 119.219 120.400 0.133 0.000 2.148 96 K HA -0.052 4.258 4.320 -0.018 0.000 0.204 96 K C 1.909 178.629 176.600 0.200 0.000 1.050 96 K CA 0.943 57.316 56.287 0.143 0.000 0.942 96 K CB -0.333 32.239 32.500 0.120 0.000 0.724 96 K HN 0.397 nan 8.250 nan 0.000 0.446 97 G N 1.466 110.407 108.800 0.236 0.000 2.421 97 G HA2 -0.222 3.728 3.960 -0.018 0.000 0.216 97 G HA3 -0.222 3.728 3.960 -0.018 0.000 0.216 97 G C 1.467 176.646 174.900 0.465 0.000 1.171 97 G CA 0.475 45.782 45.100 0.345 0.000 0.775 97 G HN 0.096 nan 8.290 nan 0.000 0.543 98 L N 0.533 122.005 121.223 0.416 0.000 2.083 98 L HA -0.078 4.252 4.340 -0.018 0.000 0.209 98 L C 2.494 179.601 176.870 0.396 0.000 1.083 98 L CA 1.165 56.309 54.840 0.508 0.000 0.752 98 L CB -0.381 41.865 42.059 0.313 0.000 0.899 98 L HN 0.105 nan 8.230 nan 0.000 0.433 99 D N -0.251 120.291 120.400 0.236 0.000 2.117 99 D HA -0.209 4.420 4.640 -0.018 0.000 0.198 99 D C 1.892 178.187 176.300 -0.010 0.000 0.982 99 D CA 1.070 55.140 54.000 0.116 0.000 0.828 99 D CB -0.260 40.592 40.800 0.087 0.000 0.967 99 D HN 0.195 nan 8.370 nan 0.000 0.464 100 F N 0.836 120.682 119.950 -0.174 0.000 2.091 100 F HA -0.317 4.200 4.527 -0.018 0.000 0.299 100 F C 2.001 177.435 175.800 -0.609 0.000 1.103 100 F CA 1.585 59.292 58.000 -0.488 0.000 1.228 100 F CB -0.512 38.183 39.000 -0.509 0.000 0.984 100 F HN -0.038 nan 8.300 nan 0.000 0.477 101 Y N 0.058 120.220 120.300 -0.230 0.000 2.337 101 Y HA -0.105 4.434 4.550 -0.019 0.000 0.293 101 Y C 2.445 178.060 175.900 -0.476 0.000 1.123 101 Y CA 1.115 58.959 58.100 -0.425 0.000 1.201 101 Y CB -1.138 37.199 38.460 -0.204 0.000 1.011 101 Y HN 0.071 nan 8.280 nan 0.000 0.545 102 N N 0.590 119.219 118.700 -0.118 0.000 2.036 102 N HA -0.187 4.542 4.740 -0.018 0.000 0.195 102 N C 1.871 177.260 175.510 -0.202 0.000 1.037 102 N CA 1.463 54.482 53.050 -0.053 0.000 0.855 102 N CB -0.339 38.230 38.487 0.137 0.000 1.033 102 N HN 0.344 nan 8.380 nan 0.000 0.423 103 R N 0.329 120.606 120.500 -0.371 0.000 2.091 103 R HA -0.035 4.294 4.340 -0.018 0.000 0.238 103 R C 2.343 178.281 176.300 -0.604 0.000 1.136 103 R CA 0.991 56.785 56.100 -0.511 0.000 0.959 103 R CB -0.352 29.476 30.300 -0.786 0.000 0.856 103 R HN 0.268 nan 8.270 nan 0.000 0.437 104 I N 0.375 120.460 120.570 -0.808 0.000 2.252 104 I HA -0.274 3.886 4.170 -0.018 0.000 0.245 104 I C 2.188 178.148 176.117 -0.261 0.000 1.102 104 I CA 1.294 62.247 61.300 -0.577 0.000 1.385 104 I CB -0.114 37.415 38.000 -0.784 0.000 1.064 104 I HN 0.118 nan 8.210 nan 0.000 0.414 105 I N 0.458 120.899 120.570 -0.214 0.000 2.179 105 I HA -0.307 3.853 4.170 -0.018 0.000 0.242 105 I C 2.041 178.152 176.117 -0.011 0.000 1.088 105 I CA 1.394 62.663 61.300 -0.051 0.000 1.357 105 I CB -0.433 37.528 38.000 -0.065 0.000 1.051 105 I HN 0.217 nan 8.210 nan 0.000 0.409 106 D N 0.309 120.690 120.400 -0.032 0.000 2.117 106 D HA -0.147 4.482 4.640 -0.018 0.000 0.197 106 D C 2.231 178.550 176.300 0.032 0.000 0.987 106 D CA 1.615 55.623 54.000 0.013 0.000 0.829 106 D CB -0.447 40.360 40.800 0.012 0.000 0.961 106 D HN 0.280 nan 8.370 nan 0.000 0.460 107 T N 1.222 115.796 114.554 0.034 0.000 2.708 107 T HA -0.088 4.251 4.350 -0.018 0.000 0.266 107 T C 2.266 177.004 174.700 0.063 0.000 1.037 107 T CA 0.626 62.774 62.100 0.081 0.000 1.146 107 T CB -0.310 68.675 68.868 0.195 0.000 0.865 107 T HN 0.113 nan 8.240 nan 0.000 0.435 108 L N 0.251 121.510 121.223 0.061 0.000 2.017 108 L HA -0.091 4.238 4.340 -0.018 0.000 0.208 108 L C 2.433 179.354 176.870 0.084 0.000 1.073 108 L CA 0.762 55.654 54.840 0.086 0.000 0.745 108 L CB -0.608 41.539 42.059 0.146 0.000 0.894 108 L HN 0.195 nan 8.230 nan 0.000 0.432 109 L N -0.096 121.174 121.223 0.077 0.000 2.017 109 L HA -0.232 4.097 4.340 -0.018 0.000 0.208 109 L C 2.553 179.459 176.870 0.059 0.000 1.073 109 L CA 1.681 56.564 54.840 0.072 0.000 0.745 109 L CB -1.183 40.916 42.059 0.067 0.000 0.894 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 E N -0.092 120.138 120.200 0.051 0.000 2.130 110 E HA -0.257 4.082 4.350 -0.018 0.000 0.196 110 E C 1.369 177.992 176.600 0.038 0.000 0.998 110 E CA 1.456 57.882 56.400 0.042 0.000 0.806 110 E CB 0.110 29.834 29.700 0.040 0.000 0.738 110 E HN 0.410 nan 8.360 nan 0.000 0.459 111 K N -1.137 119.288 120.400 0.042 0.000 2.410 111 K HA 0.147 4.457 4.320 -0.018 0.000 0.200 111 K C 0.584 177.211 176.600 0.044 0.000 1.023 111 K CA 0.392 56.699 56.287 0.035 0.000 1.149 111 K CB 0.909 33.423 32.500 0.025 0.000 0.859 111 K HN 0.238 nan 8.250 nan 0.000 0.514 112 G N 2.107 110.940 108.800 0.055 0.000 2.249 112 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.273 112 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.273 112 G C -0.023 174.926 174.900 0.082 0.000 1.036 112 G CA 0.101 45.240 45.100 0.064 0.000 0.824 112 G HN 0.278 nan 8.290 nan 0.000 0.504 113 I N 0.714 121.343 120.570 0.097 0.000 2.385 113 I HA 0.324 4.484 4.170 -0.018 0.000 0.294 113 I C 0.693 176.915 176.117 0.175 0.000 0.988 113 I CA -0.509 60.873 61.300 0.136 0.000 1.265 113 I CB 1.667 39.750 38.000 0.139 0.000 1.388 113 I HN -0.007 nan 8.210 nan 0.000 0.480 114 T N 7.688 122.369 114.554 0.212 0.000 2.723 114 T HA 0.232 4.571 4.350 -0.018 0.000 0.297 114 T C -2.375 172.531 174.700 0.343 0.000 0.925 114 T CA -1.118 61.130 62.100 0.248 0.000 1.030 114 T CB 0.241 69.280 68.868 0.285 0.000 0.905 114 T HN 0.335 nan 8.240 nan 0.000 0.502 115 P HA 0.255 nan 4.420 nan 0.000 0.276 115 P C -0.945 176.381 177.300 0.044 0.000 1.253 115 P CA -0.428 62.807 63.100 0.226 0.000 0.766 115 P CB 0.241 32.045 31.700 0.174 0.000 0.845 116 F N 3.050 122.845 119.950 -0.258 0.000 2.332 116 F HA 0.198 4.714 4.527 -0.018 0.000 0.368 116 F C 0.336 175.717 175.800 -0.699 0.000 1.110 116 F CA -0.791 56.941 58.000 -0.447 0.000 1.087 116 F CB 1.267 39.993 39.000 -0.457 0.000 1.235 116 F HN 0.018 nan 8.300 nan 0.000 0.470 117 V N 3.568 123.035 119.914 -0.745 0.000 2.385 117 V HA 0.220 4.329 4.120 -0.018 0.000 0.269 117 V C 0.283 176.113 176.094 -0.440 0.000 1.043 117 V CA -0.494 61.255 62.300 -0.919 0.000 0.906 117 V CB 1.169 32.263 31.823 -1.216 0.000 0.995 117 V HN 0.658 nan 8.190 nan 0.000 0.467 118 T N 6.983 121.342 114.554 -0.324 0.000 2.737 118 T HA 0.335 4.675 4.350 -0.018 0.000 0.296 118 T C 1.429 176.154 174.700 0.041 0.000 0.922 118 T CA -0.049 62.013 62.100 -0.063 0.000 1.079 118 T CB 0.720 69.602 68.868 0.024 0.000 0.892 118 T HN 0.426 nan 8.240 nan 0.000 0.514 119 I N 1.930 122.602 120.570 0.169 0.000 2.252 119 I HA -0.068 4.092 4.170 -0.018 0.000 0.245 119 I C 0.420 176.848 176.117 0.518 0.000 1.102 119 I CA 1.203 62.633 61.300 0.216 0.000 1.385 119 I CB 0.083 38.145 38.000 0.104 0.000 1.064 119 I HN 0.547 nan 8.210 nan 0.000 0.414 120 Y N 0.113 120.677 120.300 0.441 0.000 2.363 120 Y HA 0.345 4.886 4.550 -0.015 0.000 0.325 120 Y C -0.444 175.695 175.900 0.398 0.000 0.984 120 Y CA -1.014 57.424 58.100 0.563 0.000 1.248 120 Y CB 0.555 39.420 38.460 0.674 0.000 1.116 120 Y HN 0.032 nan 8.280 nan 0.000 0.470 121 H N 6.111 125.055 119.070 -0.209 0.000 2.551 121 H HA 0.219 4.763 4.556 -0.021 0.000 0.238 121 H C -0.806 174.261 175.328 -0.435 0.000 1.345 121 H CA -0.154 55.663 56.048 -0.385 0.000 1.105 121 H CB 0.037 29.651 29.762 -0.248 0.000 1.805 121 H HN 0.824 nan 8.280 nan 0.000 0.553 122 W N -0.349 120.404 121.300 -0.912 0.000 1.128 122 W HA -0.221 4.419 4.660 -0.034 0.000 0.234 122 W C -0.299 176.245 176.519 0.042 0.000 0.970 122 W CA 0.688 57.745 57.345 -0.481 0.000 0.378 122 W CB -2.032 27.207 29.460 -0.368 0.000 1.973 122 W HN 0.553 nan 8.180 nan 0.000 1.173 123 D N 1.519 122.104 120.400 0.309 0.000 2.741 123 D HA 0.395 5.025 4.640 -0.018 0.000 0.233 123 D C 0.389 176.983 176.300 0.489 0.000 1.160 123 D CA -0.302 53.970 54.000 0.454 0.000 1.003 123 D CB -0.485 40.567 40.800 0.420 0.000 1.064 123 D HN 0.071 nan 8.370 nan 0.000 0.503 124 L N 1.136 122.724 121.223 0.608 0.000 2.559 124 L HA 0.163 4.493 4.340 -0.018 0.000 0.282 124 L C -2.291 174.582 176.870 0.006 0.000 1.232 124 L CA -1.042 54.002 54.840 0.340 0.000 0.885 124 L CB 0.135 42.357 42.059 0.271 0.000 1.131 124 L HN 0.029 nan 8.230 nan 0.000 0.498 125 P HA -0.060 nan 4.420 nan 0.000 0.263 125 P C 0.181 177.377 177.300 -0.174 0.000 1.195 125 P CA 0.228 63.157 63.100 -0.285 0.000 0.762 125 P CB 0.228 31.578 31.700 -0.584 0.000 0.799 126 F N 5.024 124.880 119.950 -0.157 0.000 2.154 126 F HA -0.286 4.230 4.527 -0.018 0.000 0.301 126 F C 2.074 177.765 175.800 -0.183 0.000 1.087 126 F CA 2.136 60.060 58.000 -0.127 0.000 1.274 126 F CB -0.656 38.305 39.000 -0.064 0.000 1.009 126 F HN 0.364 nan 8.300 nan 0.000 0.485 127 A N 0.189 122.875 122.820 -0.223 0.000 1.978 127 A HA -0.141 4.169 4.320 -0.018 0.000 0.220 127 A C 2.276 179.569 177.584 -0.485 0.000 1.170 127 A CA 1.786 53.622 52.037 -0.334 0.000 0.636 127 A CB -1.010 17.842 19.000 -0.247 0.000 0.810 127 A HN 0.510 nan 8.150 nan 0.000 0.448 128 L N -1.546 119.345 121.223 -0.555 0.000 2.209 128 L HA -0.118 4.212 4.340 -0.018 0.000 0.207 128 L C 2.713 179.324 176.870 -0.432 0.000 1.094 128 L CA 1.238 55.681 54.840 -0.662 0.000 0.790 128 L CB -0.436 41.153 42.059 -0.783 0.000 0.932 128 L HN 0.417 nan 8.230 nan 0.000 0.447 129 Q N 1.041 120.601 119.800 -0.400 0.000 2.124 129 Q HA -0.169 4.161 4.340 -0.018 0.000 0.202 129 Q C 2.131 177.924 176.000 -0.345 0.000 0.977 129 Q CA 1.646 57.263 55.803 -0.311 0.000 0.850 129 Q CB -0.362 28.198 28.738 -0.298 0.000 0.901 129 Q HN 0.468 nan 8.270 nan 0.000 0.429 130 L N -0.226 120.691 121.223 -0.510 0.000 2.187 130 L HA -0.164 4.166 4.340 -0.018 0.000 0.213 130 L C 1.414 178.152 176.870 -0.220 0.000 1.100 130 L CA 1.318 55.926 54.840 -0.388 0.000 0.765 130 L CB -0.239 41.572 42.059 -0.414 0.000 0.904 130 L HN 0.094 nan 8.230 nan 0.000 0.437 131 K N -0.234 120.042 120.400 -0.208 0.000 2.500 131 K HA 0.263 4.572 4.320 -0.018 0.000 0.206 131 K C 1.067 177.713 176.600 0.078 0.000 1.034 131 K CA 0.510 56.765 56.287 -0.054 0.000 1.179 131 K CB 0.593 33.053 32.500 -0.066 0.000 0.884 131 K HN 0.277 nan 8.250 nan 0.000 0.493 132 G N 0.155 108.955 108.800 0.001 0.000 2.213 132 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.236 132 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.236 132 G C 0.780 175.708 174.900 0.048 0.000 0.991 132 G CA -0.088 45.034 45.100 0.038 0.000 0.629 132 G HN 0.604 nan 8.290 nan 0.000 0.517 133 G N -0.206 108.614 108.800 0.033 0.000 2.660 133 G HA2 -0.390 3.559 3.960 -0.018 0.000 0.321 133 G HA3 -0.390 3.559 3.960 -0.018 0.000 0.321 133 G C 0.989 175.785 174.900 -0.173 0.000 1.246 133 G CA 1.332 46.374 45.100 -0.096 0.000 1.000 133 G HN 1.100 nan 8.290 nan 0.000 0.550 134 W N 1.369 122.699 121.300 0.050 0.000 2.595 134 W HA 0.365 5.013 4.660 -0.020 0.000 0.257 134 W C 2.932 179.374 176.519 -0.129 0.000 1.267 134 W CA 1.117 58.411 57.345 -0.084 0.000 1.300 134 W CB -0.171 29.181 29.460 -0.180 0.000 1.120 134 W HN 0.693 nan 8.180 nan 0.000 0.618 135 A N -0.118 122.741 122.820 0.065 0.000 2.066 135 A HA -0.097 4.212 4.320 -0.018 0.000 0.218 135 A C 1.071 178.660 177.584 0.009 0.000 1.157 135 A CA 0.747 52.802 52.037 0.030 0.000 0.670 135 A CB -0.451 18.580 19.000 0.052 0.000 0.804 135 A HN 0.107 nan 8.150 nan 0.000 0.453 136 N N -0.087 118.589 118.700 -0.040 0.000 2.422 136 N HA 0.199 4.928 4.740 -0.018 0.000 0.266 136 N C 0.739 176.116 175.510 -0.221 0.000 1.007 136 N CA -0.327 52.659 53.050 -0.106 0.000 0.941 136 N CB 0.775 39.206 38.487 -0.093 0.000 1.115 136 N HN 0.246 nan 8.380 nan 0.000 0.492 137 R N 2.124 122.536 120.500 -0.147 0.000 2.139 137 R HA -0.122 4.208 4.340 -0.018 0.000 0.243 137 R C 0.920 177.037 176.300 -0.305 0.000 1.145 137 R CA 1.408 57.423 56.100 -0.141 0.000 0.976 137 R CB 0.159 30.425 30.300 -0.058 0.000 0.866 137 R HN 0.700 nan 8.270 nan 0.000 0.449 138 E N 0.396 120.309 120.200 -0.478 0.000 2.331 138 E HA -0.205 4.135 4.350 -0.018 0.000 0.199 138 E C 1.793 177.547 176.600 -1.410 0.000 1.008 138 E CA 0.589 56.519 56.400 -0.784 0.000 0.843 138 E CB -0.150 29.105 29.700 -0.743 0.000 0.761 138 E HN 0.379 nan 8.360 nan 0.000 0.507 139 I N 0.628 120.408 120.570 -1.316 0.000 2.423 139 I HA -0.302 3.858 4.170 -0.018 0.000 0.254 139 I C 2.203 178.150 176.117 -0.284 0.000 1.151 139 I CA 0.822 61.589 61.300 -0.888 0.000 1.421 139 I CB -0.009 37.627 38.000 -0.606 0.000 1.079 139 I HN 0.069 nan 8.210 nan 0.000 0.431 140 A N 0.341 123.035 122.820 -0.211 0.000 1.908 140 A HA -0.264 4.046 4.320 -0.018 0.000 0.218 140 A C 1.934 179.533 177.584 0.025 0.000 1.181 140 A CA 2.214 54.246 52.037 -0.009 0.000 0.627 140 A CB -0.666 18.321 19.000 -0.021 0.000 0.818 140 A HN 0.461 nan 8.150 nan 0.000 0.445 141 D N -0.869 119.474 120.400 -0.095 0.000 2.097 141 D HA -0.154 4.475 4.640 -0.018 0.000 0.197 141 D C 1.856 178.260 176.300 0.174 0.000 0.984 141 D CA 1.106 55.106 54.000 0.000 0.000 0.826 141 D CB -0.437 40.339 40.800 -0.039 0.000 0.973 141 D HN 0.694 nan 8.370 nan 0.000 0.460 142 W N 0.744 122.132 121.300 0.147 0.000 2.338 142 W HA -0.125 4.523 4.660 -0.019 0.000 0.304 142 W C 2.276 178.998 176.519 0.340 0.000 1.212 142 W CA -0.064 57.428 57.345 0.245 0.000 1.264 142 W CB -1.667 27.939 29.460 0.244 0.000 1.142 142 W HN -0.038 nan 8.180 nan 0.000 0.512 143 F N 1.247 121.398 119.950 0.335 0.000 2.134 143 F HA -0.070 4.447 4.527 -0.018 0.000 0.299 143 F C 2.412 178.191 175.800 -0.036 0.000 1.097 143 F CA 2.036 60.090 58.000 0.089 0.000 1.264 143 F CB -0.866 38.213 39.000 0.131 0.000 1.001 143 F HN -0.151 nan 8.300 nan 0.000 0.479 144 A N -0.126 122.701 122.820 0.012 0.000 1.877 144 A HA -0.262 4.047 4.320 -0.018 0.000 0.216 144 A C 2.266 179.748 177.584 -0.171 0.000 1.186 144 A CA 1.880 53.853 52.037 -0.107 0.000 0.620 144 A CB -1.066 17.937 19.000 0.005 0.000 0.822 144 A HN 0.567 nan 8.150 nan 0.000 0.443 145 E N -1.550 118.627 120.200 -0.038 0.000 2.051 145 E HA -0.257 4.082 4.350 -0.018 0.000 0.192 145 E C 1.931 178.466 176.600 -0.109 0.000 0.991 145 E CA 1.569 57.956 56.400 -0.023 0.000 0.799 145 E CB -0.423 29.339 29.700 0.104 0.000 0.748 145 E HN 0.653 nan 8.360 nan 0.000 0.449 146 Y N 1.753 121.865 120.300 -0.313 0.000 2.097 146 Y HA -0.218 4.322 4.550 -0.018 0.000 0.282 146 Y C 2.432 177.915 175.900 -0.695 0.000 1.152 146 Y CA 1.964 59.739 58.100 -0.541 0.000 1.136 146 Y CB -0.803 37.005 38.460 -1.086 0.000 0.975 146 Y HN 0.016 nan 8.280 nan 0.000 0.498 147 S N 0.504 115.538 115.700 -1.111 0.000 2.365 147 S HA -0.282 4.177 4.470 -0.018 0.000 0.225 147 S C 2.096 175.811 174.600 -1.476 0.000 1.039 147 S CA 1.657 58.951 58.200 -1.511 0.000 1.033 147 S CB -0.511 61.878 63.200 -1.351 0.000 0.887 147 S HN 0.517 nan 8.310 nan 0.000 0.447 148 R N 0.786 120.817 120.500 -0.781 0.000 2.103 148 R HA -0.118 4.211 4.340 -0.018 0.000 0.242 148 R C 2.064 178.127 176.300 -0.395 0.000 1.142 148 R CA 1.552 57.393 56.100 -0.432 0.000 0.960 148 R CB -0.505 29.672 30.300 -0.204 0.000 0.858 148 R HN 0.268 nan 8.270 nan 0.000 0.439 149 V N 1.140 120.829 119.914 -0.375 0.000 2.295 149 V HA -0.257 3.853 4.120 -0.018 0.000 0.246 149 V C 2.358 178.234 176.094 -0.364 0.000 1.049 149 V CA 1.787 63.927 62.300 -0.267 0.000 1.024 149 V CB -0.404 31.337 31.823 -0.136 0.000 0.648 149 V HN 0.353 nan 8.190 nan 0.000 0.447 150 L N -1.161 119.758 121.223 -0.506 0.000 2.012 150 L HA -0.172 4.157 4.340 -0.018 0.000 0.210 150 L C 2.569 179.322 176.870 -0.195 0.000 1.073 150 L CA 1.697 56.320 54.840 -0.362 0.000 0.748 150 L CB -0.816 41.068 42.059 -0.290 0.000 0.891 150 L HN 0.261 nan 8.230 nan 0.000 0.431 151 F N 0.724 120.438 119.950 -0.393 0.000 2.095 151 F HA -0.196 4.320 4.527 -0.018 0.000 0.298 151 F C 2.725 178.399 175.800 -0.211 0.000 1.104 151 F CA 0.893 58.654 58.000 -0.399 0.000 1.232 151 F CB -1.125 37.600 39.000 -0.458 0.000 0.987 151 F HN 0.153 nan 8.300 nan 0.000 0.475 152 E N -0.043 120.126 120.200 -0.052 0.000 2.110 152 E HA -0.173 4.166 4.350 -0.018 0.000 0.193 152 E C 1.762 178.309 176.600 -0.090 0.000 0.988 152 E CA 1.087 57.446 56.400 -0.069 0.000 0.804 152 E CB -0.464 29.181 29.700 -0.091 0.000 0.745 152 E HN 0.551 nan 8.360 nan 0.000 0.458 153 N N -0.461 118.103 118.700 -0.227 0.000 2.368 153 N HA -0.004 4.726 4.740 -0.018 0.000 0.176 153 N C 1.127 176.529 175.510 -0.179 0.000 1.021 153 N CA 0.728 53.570 53.050 -0.346 0.000 0.888 153 N CB 0.178 38.222 38.487 -0.739 0.000 0.995 153 N HN 0.116 nan 8.380 nan 0.000 0.437 154 F N -0.433 119.664 119.950 0.246 0.000 2.746 154 F HA 0.375 4.891 4.527 -0.018 0.000 0.313 154 F C 2.227 178.256 175.800 0.382 0.000 1.095 154 F CA -0.534 57.650 58.000 0.307 0.000 1.224 154 F CB -0.674 38.546 39.000 0.366 0.000 1.060 154 F HN -0.118 nan 8.300 nan 0.000 0.584 155 G N 0.783 109.895 108.800 0.519 0.000 2.509 155 G HA2 -0.217 3.733 3.960 -0.018 0.000 0.218 155 G HA3 -0.217 3.733 3.960 -0.018 0.000 0.218 155 G C 1.403 176.453 174.900 0.250 0.000 1.124 155 G CA 1.091 46.458 45.100 0.444 0.000 0.776 155 G HN 0.408 nan 8.290 nan 0.000 0.547 156 D N 0.723 121.239 120.400 0.194 0.000 2.178 156 D HA -0.104 4.525 4.640 -0.018 0.000 0.201 156 D C 2.224 178.612 176.300 0.146 0.000 0.980 156 D CA 0.805 54.883 54.000 0.131 0.000 0.842 156 D CB -0.247 40.617 40.800 0.106 0.000 0.948 156 D HN 0.362 nan 8.370 nan 0.000 0.472 157 R N -0.293 120.324 120.500 0.194 0.000 2.164 157 R HA 0.253 4.582 4.340 -0.018 0.000 0.198 157 R C 0.295 176.676 176.300 0.135 0.000 1.028 157 R CA -0.033 56.157 56.100 0.150 0.000 1.083 157 R CB 0.841 31.227 30.300 0.143 0.000 1.026 157 R HN -0.039 nan 8.270 nan 0.000 0.514 158 V N 2.694 122.717 119.914 0.181 0.000 2.461 158 V HA 0.116 4.225 4.120 -0.018 0.000 0.275 158 V C 0.493 176.716 176.094 0.215 0.000 1.047 158 V CA 0.175 62.494 62.300 0.032 0.000 0.955 158 V CB 1.534 33.180 31.823 -0.296 0.000 0.988 158 V HN 0.162 nan 8.190 nan 0.000 0.471 159 K N 2.479 122.910 120.400 0.053 0.000 2.402 159 K HA 0.305 4.615 4.320 -0.018 0.000 0.204 159 K C -0.031 176.623 176.600 0.089 0.000 1.056 159 K CA 0.040 56.438 56.287 0.186 0.000 1.069 159 K CB 0.475 33.033 32.500 0.097 0.000 0.888 159 K HN 0.539 nan 8.250 nan 0.000 0.546 160 N N 0.244 118.750 118.700 -0.324 0.000 2.442 160 N HA 0.238 4.968 4.740 -0.018 0.000 0.274 160 N C -1.275 173.848 175.510 -0.646 0.000 1.002 160 N CA -0.307 52.375 53.050 -0.613 0.000 0.910 160 N CB 1.218 38.746 38.487 -1.598 0.000 1.244 160 N HN -0.096 nan 8.380 nan 0.000 0.492 161 W N 2.005 123.160 121.300 -0.241 0.000 2.915 161 W HA 0.583 5.232 4.660 -0.018 0.000 0.337 161 W C -0.369 176.073 176.519 -0.129 0.000 1.102 161 W CA -0.493 56.732 57.345 -0.199 0.000 1.224 161 W CB 1.439 30.715 29.460 -0.306 0.000 1.416 161 W HN 0.206 nan 8.180 nan 0.000 0.503 162 I N 2.417 123.066 120.570 0.131 0.000 2.436 162 I HA 0.202 4.362 4.170 -0.018 0.000 0.289 162 I C 1.239 177.416 176.117 0.099 0.000 1.010 162 I CA -0.439 60.883 61.300 0.037 0.000 1.098 162 I CB 2.227 40.237 38.000 0.018 0.000 1.266 162 I HN 0.637 nan 8.210 nan 0.000 0.434 163 T N 4.506 119.118 114.554 0.096 0.000 2.639 163 T HA 0.103 4.443 4.350 -0.018 0.000 0.261 163 T C 0.601 175.496 174.700 0.325 0.000 1.053 163 T CA 0.796 63.072 62.100 0.292 0.000 1.158 163 T CB -0.072 69.045 68.868 0.415 0.000 0.863 163 T HN 0.327 nan 8.240 nan 0.000 0.413 164 L N 1.698 122.968 121.223 0.078 0.000 2.365 164 L HA 0.554 4.883 4.340 -0.018 0.000 0.273 164 L C -0.710 176.082 176.870 -0.130 0.000 1.000 164 L CA -1.068 53.776 54.840 0.006 0.000 0.819 164 L CB 1.726 43.656 42.059 -0.215 0.000 1.284 164 L HN 0.168 nan 8.230 nan 0.000 0.418 165 N N 2.060 120.709 118.700 -0.084 0.000 2.419 165 N HA 0.128 4.858 4.740 -0.018 0.000 0.264 165 N C -0.598 174.868 175.510 -0.073 0.000 1.031 165 N CA -0.110 52.790 53.050 -0.249 0.000 0.951 165 N CB 0.507 38.529 38.487 -0.775 0.000 1.101 165 N HN 0.570 nan 8.380 nan 0.000 0.488 166 E N 1.968 122.090 120.200 -0.130 0.000 2.222 166 E HA -0.178 4.162 4.350 -0.018 0.000 0.189 166 E C -1.716 174.836 176.600 -0.080 0.000 1.415 166 E CA 0.055 56.453 56.400 -0.003 0.000 0.689 166 E CB -0.562 29.251 29.700 0.188 0.000 1.107 166 E HN 0.683 nan 8.360 nan 0.000 0.350 167 P HA -0.210 nan 4.420 nan 0.000 0.221 167 P C 1.249 178.409 177.300 -0.234 0.000 1.145 167 P CA 1.138 63.958 63.100 -0.468 0.000 0.795 167 P CB -0.056 31.127 31.700 -0.861 0.000 0.775 168 W N 1.147 122.341 121.300 -0.176 0.000 2.358 168 W HA -0.183 4.463 4.660 -0.023 0.000 0.303 168 W C 2.046 178.416 176.519 -0.249 0.000 1.208 168 W CA 1.388 58.702 57.345 -0.051 0.000 1.274 168 W CB -0.893 28.544 29.460 -0.038 0.000 1.138 168 W HN -0.305 nan 8.180 nan 0.000 0.515 169 V N 0.156 120.027 119.914 -0.071 0.000 2.295 169 V HA -0.334 3.775 4.120 -0.018 0.000 0.246 169 V C 2.150 177.856 176.094 -0.647 0.000 1.049 169 V CA 1.908 63.990 62.300 -0.364 0.000 1.024 169 V CB -1.419 30.284 31.823 -0.200 0.000 0.648 169 V HN 0.129 nan 8.190 nan 0.000 0.447 170 V N 0.329 119.864 119.914 -0.631 0.000 2.282 170 V HA -0.315 3.794 4.120 -0.018 0.000 0.249 170 V C 2.663 178.525 176.094 -0.387 0.000 1.057 170 V CA 2.370 64.313 62.300 -0.595 0.000 1.032 170 V CB -1.173 30.322 31.823 -0.546 0.000 0.645 170 V HN 0.575 nan 8.190 nan 0.000 0.447 171 A N -0.318 122.219 122.820 -0.472 0.000 1.840 171 A HA -0.082 4.227 4.320 -0.018 0.000 0.214 171 A C 2.080 179.353 177.584 -0.519 0.000 1.198 171 A CA 1.702 53.457 52.037 -0.469 0.000 0.608 171 A CB -0.420 18.288 19.000 -0.488 0.000 0.839 171 A HN 0.384 nan 8.150 nan 0.000 0.443 172 I N -0.281 119.750 120.570 -0.899 0.000 2.494 172 I HA -0.056 4.104 4.170 -0.018 0.000 0.250 172 I C 2.382 177.866 176.117 -1.055 0.000 1.112 172 I CA 0.826 61.462 61.300 -1.106 0.000 1.438 172 I CB -0.992 35.918 38.000 -1.816 0.000 1.111 172 I HN 0.113 nan 8.210 nan 0.000 0.431 173 V N 0.860 120.199 119.914 -0.959 0.000 2.591 173 V HA -0.015 4.095 4.120 -0.018 0.000 0.249 173 V C 2.490 178.311 176.094 -0.455 0.000 1.053 173 V CA 1.652 63.555 62.300 -0.661 0.000 1.068 173 V CB -1.213 30.203 31.823 -0.678 0.000 0.689 173 V HN 0.463 nan 8.190 nan 0.000 0.462 174 G N -0.864 107.675 108.800 -0.435 0.000 2.453 174 G HA2 -0.125 3.824 3.960 -0.018 0.000 0.215 174 G HA3 -0.125 3.824 3.960 -0.018 0.000 0.215 174 G C 1.139 175.724 174.900 -0.526 0.000 1.147 174 G CA 0.635 45.460 45.100 -0.458 0.000 0.802 174 G HN 0.673 nan 8.290 nan 0.000 0.535 175 H N -2.044 116.843 119.070 -0.306 0.000 3.241 175 H HA 0.344 4.892 4.556 -0.014 0.000 0.260 175 H C 1.494 176.702 175.328 -0.199 0.000 1.084 175 H CA -0.300 55.621 56.048 -0.213 0.000 1.203 175 H CB 0.637 30.294 29.762 -0.174 0.000 1.524 175 H HN 0.236 nan 8.280 nan 0.000 0.521 176 L N -0.820 120.292 121.223 -0.186 0.000 2.433 176 L HA 0.146 4.476 4.340 -0.018 0.000 0.200 176 L C 0.995 177.876 176.870 0.019 0.000 1.059 176 L CA 1.196 55.947 54.840 -0.148 0.000 0.835 176 L CB -0.273 41.618 42.059 -0.279 0.000 1.076 176 L HN 0.048 nan 8.230 nan 0.000 0.481 177 Y N 0.749 120.979 120.300 -0.116 0.000 2.475 177 Y HA 0.389 4.927 4.550 -0.021 0.000 0.289 177 Y C 2.028 177.891 175.900 -0.061 0.000 1.121 177 Y CA -0.037 58.015 58.100 -0.079 0.000 1.257 177 Y CB -1.038 37.361 38.460 -0.102 0.000 1.026 177 Y HN 0.295 nan 8.280 nan 0.000 0.555 178 G N -0.170 108.655 108.800 0.041 0.000 2.187 178 G HA2 -0.304 3.646 3.960 -0.018 0.000 0.261 178 G HA3 -0.304 3.646 3.960 -0.018 0.000 0.261 178 G C 1.067 176.028 174.900 0.101 0.000 1.000 178 G CA 0.658 45.770 45.100 0.019 0.000 0.718 178 G HN 0.300 nan 8.290 nan 0.000 0.519 179 V N -0.640 119.330 119.914 0.093 0.000 2.951 179 V HA 0.123 4.232 4.120 -0.018 0.000 0.255 179 V C 1.276 177.572 176.094 0.338 0.000 1.088 179 V CA 1.552 63.977 62.300 0.207 0.000 1.109 179 V CB -0.280 31.619 31.823 0.126 0.000 0.724 179 V HN 0.666 nan 8.190 nan 0.000 0.471 180 H N -1.405 117.532 119.070 -0.221 0.000 2.731 180 H HA 0.651 5.188 4.556 -0.031 0.000 0.368 180 H C 0.226 174.662 175.328 -1.486 0.000 1.168 180 H CA -0.676 55.030 56.048 -0.569 0.000 1.181 180 H CB 1.712 31.304 29.762 -0.284 0.000 1.743 180 H HN 0.304 nan 8.280 nan 0.000 0.547 181 A N 2.189 123.670 122.820 -2.231 0.000 2.561 181 A HA 0.014 4.323 4.320 -0.018 0.000 0.234 181 A C -1.730 175.343 177.584 -0.851 0.000 1.055 181 A CA -0.729 50.239 52.037 -1.782 0.000 0.756 181 A CB -0.188 17.777 19.000 -1.724 0.000 0.986 181 A HN 0.559 nan 8.150 nan 0.000 0.505 182 P HA 0.168 nan 4.420 nan 0.000 0.257 182 P C 0.662 177.771 177.300 -0.320 0.000 1.325 182 P CA 0.896 63.731 63.100 -0.442 0.000 0.850 182 P CB 0.040 31.593 31.700 -0.245 0.000 1.324 183 G N 0.077 108.621 108.800 -0.427 0.000 2.204 183 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.244 183 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.244 183 G C -0.277 174.608 174.900 -0.025 0.000 1.062 183 G CA 0.098 45.174 45.100 -0.040 0.000 0.798 183 G HN 0.433 nan 8.290 nan 0.000 0.496 184 M N -0.399 119.122 119.600 -0.132 0.000 2.528 184 M HA 0.765 5.234 4.480 -0.018 0.000 0.318 184 M C 0.372 176.659 176.300 -0.021 0.000 1.195 184 M CA -0.917 54.350 55.300 -0.055 0.000 1.000 184 M CB 0.957 33.526 32.600 -0.051 0.000 1.615 184 M HN 0.074 nan 8.290 nan 0.000 0.469 185 R N 2.566 123.075 120.500 0.014 0.000 2.639 185 R HA 0.250 4.579 4.340 -0.018 0.000 0.273 185 R C -1.721 174.598 176.300 0.033 0.000 1.732 185 R CA -0.375 55.743 56.100 0.030 0.000 1.586 185 R CB 0.482 30.808 30.300 0.045 0.000 1.263 185 R HN 0.601 nan 8.270 nan 0.000 0.615 186 D N 2.239 122.656 120.400 0.029 0.000 2.736 186 D HA 0.111 4.741 4.640 -0.018 0.000 0.243 186 D C 0.403 176.717 176.300 0.023 0.000 1.304 186 D CA -0.461 53.566 54.000 0.045 0.000 0.934 186 D CB 1.666 42.503 40.800 0.061 0.000 1.382 186 D HN 0.301 nan 8.370 nan 0.000 0.571 187 I N 3.707 124.261 120.570 -0.025 0.000 2.394 187 I HA -0.213 3.947 4.170 -0.018 0.000 0.251 187 I C 1.043 177.064 176.117 -0.160 0.000 1.136 187 I CA 0.982 62.167 61.300 -0.192 0.000 1.425 187 I CB 0.143 37.842 38.000 -0.502 0.000 1.079 187 I HN 0.404 nan 8.210 nan 0.000 0.425 188 Y N -0.267 119.949 120.300 -0.139 0.000 2.242 188 Y HA -0.177 4.362 4.550 -0.018 0.000 0.291 188 Y C 2.445 178.355 175.900 0.016 0.000 1.137 188 Y CA 1.386 59.484 58.100 -0.004 0.000 1.181 188 Y CB -0.780 37.685 38.460 0.008 0.000 0.989 188 Y HN -0.035 nan 8.280 nan 0.000 0.527 189 V N -0.371 119.632 119.914 0.147 0.000 2.358 189 V HA -0.299 3.811 4.120 -0.018 0.000 0.246 189 V C 2.481 178.542 176.094 -0.056 0.000 1.047 189 V CA 1.617 63.952 62.300 0.058 0.000 1.035 189 V CB -1.263 30.605 31.823 0.074 0.000 0.658 189 V HN 0.452 nan 8.190 nan 0.000 0.452 190 A N -0.624 122.136 122.820 -0.099 0.000 1.933 190 A HA -0.181 4.128 4.320 -0.018 0.000 0.218 190 A C 1.999 179.340 177.584 -0.405 0.000 1.175 190 A CA 1.812 53.670 52.037 -0.297 0.000 0.628 190 A CB -0.640 18.145 19.000 -0.359 0.000 0.814 190 A HN 0.487 nan 8.150 nan 0.000 0.444 191 F N -0.570 119.293 119.950 -0.145 0.000 2.416 191 F HA 0.064 4.582 4.527 -0.015 0.000 0.296 191 F C 2.423 178.166 175.800 -0.096 0.000 1.099 191 F CA 0.997 58.912 58.000 -0.143 0.000 1.427 191 F CB -0.169 38.729 39.000 -0.170 0.000 1.079 191 F HN 0.072 nan 8.300 nan 0.000 0.536 192 R N -0.015 120.543 120.500 0.096 0.000 2.096 192 R HA -0.144 4.186 4.340 -0.018 0.000 0.235 192 R C 2.409 178.748 176.300 0.065 0.000 1.127 192 R CA 1.271 57.426 56.100 0.091 0.000 0.968 192 R CB -0.628 29.721 30.300 0.081 0.000 0.861 192 R HN 0.262 nan 8.270 nan 0.000 0.440 193 A N 0.460 123.233 122.820 -0.077 0.000 1.898 193 A HA -0.096 4.214 4.320 -0.018 0.000 0.216 193 A C 2.294 179.822 177.584 -0.093 0.000 1.181 193 A CA 1.225 53.181 52.037 -0.134 0.000 0.620 193 A CB -0.564 18.142 19.000 -0.490 0.000 0.819 193 A HN 0.109 nan 8.150 nan 0.000 0.442 194 V N -0.162 119.684 119.914 -0.113 0.000 2.250 194 V HA -0.386 3.724 4.120 -0.018 0.000 0.253 194 V C 2.516 178.735 176.094 0.207 0.000 1.065 194 V CA 2.847 65.171 62.300 0.040 0.000 1.039 194 V CB -0.991 30.789 31.823 -0.072 0.000 0.647 194 V HN 0.870 nan 8.190 nan 0.000 0.446 195 H N 0.086 119.229 119.070 0.122 0.000 2.372 195 H HA -0.024 4.521 4.556 -0.018 0.000 0.301 195 H C 2.214 177.644 175.328 0.170 0.000 1.065 195 H CA 1.691 57.870 56.048 0.219 0.000 1.364 195 H CB -0.112 29.769 29.762 0.198 0.000 1.406 195 H HN 0.343 nan 8.280 nan 0.000 0.521 196 N N 0.408 119.206 118.700 0.163 0.000 2.166 196 N HA -0.132 4.598 4.740 -0.018 0.000 0.186 196 N C 2.058 177.646 175.510 0.129 0.000 1.019 196 N CA 1.049 54.168 53.050 0.116 0.000 0.856 196 N CB -0.307 38.282 38.487 0.170 0.000 0.993 196 N HN 0.370 nan 8.380 nan 0.000 0.426 197 L N 0.645 121.899 121.223 0.053 0.000 2.012 197 L HA -0.158 4.171 4.340 -0.018 0.000 0.210 197 L C 2.296 179.155 176.870 -0.019 0.000 1.073 197 L CA 0.930 55.673 54.840 -0.163 0.000 0.748 197 L CB -0.453 41.403 42.059 -0.338 0.000 0.891 197 L HN 0.139 nan 8.230 nan 0.000 0.431 198 L N -0.689 120.590 121.223 0.093 0.000 2.012 198 L HA -0.244 4.085 4.340 -0.018 0.000 0.210 198 L C 2.862 179.775 176.870 0.071 0.000 1.073 198 L CA 1.477 56.394 54.840 0.127 0.000 0.748 198 L CB -0.413 41.706 42.059 0.100 0.000 0.891 198 L HN 0.231 nan 8.230 nan 0.000 0.431 199 R N -0.382 120.100 120.500 -0.030 0.000 2.092 199 R HA -0.097 4.233 4.340 -0.018 0.000 0.231 199 R C 2.372 178.702 176.300 0.050 0.000 1.119 199 R CA 1.221 57.303 56.100 -0.028 0.000 0.970 199 R CB -0.517 29.733 30.300 -0.084 0.000 0.864 199 R HN 0.341 nan 8.270 nan 0.000 0.440 200 A N 0.894 123.771 122.820 0.094 0.000 1.898 200 A HA -0.212 4.097 4.320 -0.018 0.000 0.216 200 A C 2.003 179.744 177.584 0.261 0.000 1.181 200 A CA 1.699 53.850 52.037 0.190 0.000 0.620 200 A CB -0.724 18.368 19.000 0.153 0.000 0.819 200 A HN 0.499 nan 8.150 nan 0.000 0.442 201 H N 0.256 119.354 119.070 0.046 0.000 2.319 201 H HA -0.053 4.492 4.556 -0.017 0.000 0.297 201 H C 2.020 177.407 175.328 0.099 0.000 1.097 201 H CA 2.374 58.478 56.048 0.094 0.000 1.285 201 H CB -0.318 29.430 29.762 -0.023 0.000 1.368 201 H HN 0.357 nan 8.280 nan 0.000 0.495 202 A N 0.328 123.051 122.820 -0.161 0.000 1.930 202 A HA -0.112 4.197 4.320 -0.018 0.000 0.217 202 A C 2.464 179.976 177.584 -0.120 0.000 1.175 202 A CA 1.541 53.446 52.037 -0.220 0.000 0.627 202 A CB -0.559 18.406 19.000 -0.058 0.000 0.815 202 A HN 0.435 nan 8.150 nan 0.000 0.443 203 R N -0.245 120.247 120.500 -0.013 0.000 2.081 203 R HA -0.041 4.288 4.340 -0.018 0.000 0.235 203 R C 2.289 178.601 176.300 0.020 0.000 1.131 203 R CA 1.551 57.661 56.100 0.017 0.000 0.960 203 R CB -0.539 29.797 30.300 0.060 0.000 0.856 203 R HN 0.478 nan 8.270 nan 0.000 0.436 204 A N -0.393 122.463 122.820 0.060 0.000 1.898 204 A HA -0.096 4.213 4.320 -0.018 0.000 0.216 204 A C 2.230 179.845 177.584 0.052 0.000 1.181 204 A CA 1.567 53.623 52.037 0.031 0.000 0.620 204 A CB -0.582 18.421 19.000 0.006 0.000 0.819 204 A HN 0.159 nan 8.150 nan 0.000 0.442 205 V N 0.141 119.991 119.914 -0.106 0.000 2.287 205 V HA -0.306 3.804 4.120 -0.018 0.000 0.248 205 V C 2.499 178.575 176.094 -0.029 0.000 1.053 205 V CA 2.498 64.714 62.300 -0.140 0.000 1.027 205 V CB -0.750 30.898 31.823 -0.292 0.000 0.646 205 V HN 0.640 nan 8.190 nan 0.000 0.447 206 K N 0.005 120.378 120.400 -0.045 0.000 2.034 206 K HA -0.206 4.103 4.320 -0.018 0.000 0.214 206 K C 1.936 178.533 176.600 -0.005 0.000 1.051 206 K CA 2.013 58.285 56.287 -0.025 0.000 0.931 206 K CB -0.483 32.001 32.500 -0.028 0.000 0.715 206 K HN 0.321 nan 8.250 nan 0.000 0.446 207 V N 0.522 120.457 119.914 0.036 0.000 2.427 207 V HA -0.197 3.913 4.120 -0.018 0.000 0.248 207 V C 1.959 178.074 176.094 0.035 0.000 1.051 207 V CA 1.755 64.090 62.300 0.058 0.000 1.048 207 V CB -0.618 31.266 31.823 0.102 0.000 0.666 207 V HN 0.315 nan 8.190 nan 0.000 0.456 208 F N 1.741 121.566 119.950 -0.208 0.000 2.091 208 F HA -0.213 4.304 4.527 -0.016 0.000 0.299 208 F C 2.580 178.106 175.800 -0.457 0.000 1.103 208 F CA 1.713 59.268 58.000 -0.742 0.000 1.228 208 F CB -0.247 38.211 39.000 -0.903 0.000 0.984 208 F HN 0.011 nan 8.300 nan 0.000 0.477 209 R N 0.801 121.175 120.500 -0.211 0.000 2.159 209 R HA -0.168 4.162 4.340 -0.018 0.000 0.237 209 R C 1.870 178.027 176.300 -0.237 0.000 1.131 209 R CA 1.620 57.587 56.100 -0.222 0.000 0.982 209 R CB -1.164 29.083 30.300 -0.087 0.000 0.868 209 R HN 0.515 nan 8.270 nan 0.000 0.453 210 E N -0.617 119.463 120.200 -0.199 0.000 2.442 210 E HA -0.027 4.312 4.350 -0.018 0.000 0.195 210 E C 1.076 177.562 176.600 -0.190 0.000 1.030 210 E CA 1.227 57.533 56.400 -0.156 0.000 0.869 210 E CB 0.371 30.016 29.700 -0.093 0.000 0.857 210 E HN 0.480 nan 8.360 nan 0.000 0.505 211 T N -3.388 110.990 114.554 -0.294 0.000 2.966 211 T HA 0.161 4.500 4.350 -0.018 0.000 0.254 211 T C 0.544 175.007 174.700 -0.394 0.000 0.961 211 T CA -0.276 61.664 62.100 -0.265 0.000 0.915 211 T CB 0.547 69.329 68.868 -0.142 0.000 1.186 211 T HN -0.110 nan 8.240 nan 0.000 0.505 212 V N 2.567 122.052 119.914 -0.716 0.000 2.315 212 V HA 0.409 4.519 4.120 -0.018 0.000 0.265 212 V C 0.640 176.319 176.094 -0.691 0.000 1.019 212 V CA -0.885 60.958 62.300 -0.762 0.000 0.824 212 V CB 0.983 32.095 31.823 -1.185 0.000 1.072 212 V HN 0.275 nan 8.190 nan 0.000 0.448 213 K N 1.401 121.574 120.400 -0.377 0.000 2.366 213 K HA -0.048 4.262 4.320 -0.018 0.000 0.198 213 K C 0.886 177.377 176.600 -0.181 0.000 1.044 213 K CA 1.195 57.320 56.287 -0.269 0.000 0.973 213 K CB 0.200 32.595 32.500 -0.174 0.000 0.767 213 K HN 0.777 nan 8.250 nan 0.000 0.475 214 D N -0.090 120.221 120.400 -0.148 0.000 2.388 214 D HA 0.058 4.688 4.640 -0.018 0.000 0.221 214 D C 0.610 176.906 176.300 -0.007 0.000 1.133 214 D CA -0.267 53.699 54.000 -0.056 0.000 0.831 214 D CB 0.097 40.881 40.800 -0.026 0.000 0.962 214 D HN 0.020 nan 8.370 nan 0.000 0.502 215 G N -0.278 108.493 108.800 -0.047 0.000 2.511 215 G HA2 0.525 4.475 3.960 -0.018 0.000 0.316 215 G HA3 0.525 4.475 3.960 -0.018 0.000 0.316 215 G C -0.422 174.712 174.900 0.390 0.000 1.210 215 G CA -0.821 44.406 45.100 0.212 0.000 0.969 215 G HN -0.060 nan 8.290 nan 0.000 0.492 216 K N -0.156 120.510 120.400 0.445 0.000 2.324 216 K HA 0.519 4.828 4.320 -0.018 0.000 0.253 216 K C -1.448 175.276 176.600 0.207 0.000 0.932 216 K CA -0.572 55.923 56.287 0.347 0.000 0.799 216 K CB 2.825 35.492 32.500 0.279 0.000 1.154 216 K HN 0.400 nan 8.250 nan 0.000 0.425 217 I N 0.806 121.350 120.570 -0.043 0.000 2.582 217 I HA 0.571 4.731 4.170 -0.018 0.000 0.292 217 I C -0.516 175.245 176.117 -0.594 0.000 1.066 217 I CA -0.244 60.809 61.300 -0.411 0.000 1.053 217 I CB 1.965 39.317 38.000 -1.080 0.000 1.241 217 I HN 0.769 nan 8.210 nan 0.000 0.421 218 G N 6.405 114.588 108.800 -1.028 0.000 3.058 218 G HA2 0.684 4.633 3.960 -0.018 0.000 0.282 218 G HA3 0.684 4.633 3.960 -0.018 0.000 0.282 218 G C -1.828 172.675 174.900 -0.662 0.000 1.248 218 G CA -0.587 43.741 45.100 -1.286 0.000 0.822 218 G HN 0.708 nan 8.290 nan 0.000 0.579 219 I N -1.062 119.128 120.570 -0.634 0.000 2.908 219 I HA 0.597 4.757 4.170 -0.018 0.000 0.300 219 I C -1.643 173.993 176.117 -0.801 0.000 1.385 219 I CA -0.855 60.072 61.300 -0.621 0.000 1.004 219 I CB 2.199 39.738 38.000 -0.767 0.000 1.309 219 I HN 0.392 nan 8.210 nan 0.000 0.449 220 V N 6.423 125.831 119.914 -0.844 0.000 2.540 220 V HA 0.579 4.689 4.120 -0.018 0.000 0.302 220 V C -1.056 174.583 176.094 -0.757 0.000 1.035 220 V CA -0.342 61.591 62.300 -0.612 0.000 0.873 220 V CB 1.722 33.380 31.823 -0.274 0.000 0.992 220 V HN 0.471 nan 8.190 nan 0.000 0.428 221 F N 3.438 123.381 119.950 -0.011 0.000 2.551 221 F HA 0.502 5.017 4.527 -0.019 0.000 0.316 221 F C 0.488 176.325 175.800 0.061 0.000 1.089 221 F CA -1.133 56.873 58.000 0.009 0.000 0.915 221 F CB 1.486 40.544 39.000 0.096 0.000 1.186 221 F HN 0.563 nan 8.300 nan 0.000 0.456 222 N N 2.300 121.142 118.700 0.236 0.000 2.503 222 N HA 0.275 5.005 4.740 -0.018 0.000 0.267 222 N C -1.249 174.351 175.510 0.150 0.000 1.214 222 N CA -0.261 52.884 53.050 0.158 0.000 0.959 222 N CB 1.030 39.590 38.487 0.122 0.000 1.142 222 N HN 0.660 nan 8.380 nan 0.000 0.455 223 N N -0.619 118.172 118.700 0.151 0.000 2.308 223 N HA 0.364 5.093 4.740 -0.018 0.000 0.283 223 N C -0.934 174.677 175.510 0.169 0.000 1.105 223 N CA -0.683 52.495 53.050 0.213 0.000 0.840 223 N CB 2.286 41.014 38.487 0.401 0.000 1.633 223 N HN 0.747 nan 8.380 nan 0.000 0.476 224 G N -0.054 108.787 108.800 0.068 0.000 2.454 224 G HA2 0.377 4.327 3.960 -0.018 0.000 0.329 224 G HA3 0.377 4.327 3.960 -0.018 0.000 0.329 224 G C -1.568 173.240 174.900 -0.153 0.000 1.177 224 G CA -0.238 44.753 45.100 -0.182 0.000 0.951 224 G HN 0.428 nan 8.290 nan 0.000 0.485 225 Y N 1.743 121.954 120.300 -0.148 0.000 2.535 225 Y HA 0.570 5.108 4.550 -0.019 0.000 0.349 225 Y C -1.062 174.570 175.900 -0.448 0.000 0.992 225 Y CA -2.229 55.731 58.100 -0.233 0.000 1.248 225 Y CB -0.233 38.212 38.460 -0.025 0.000 1.124 225 Y HN 0.227 nan 8.280 nan 0.000 0.520 226 F N 4.133 123.966 119.950 -0.196 0.000 2.404 226 F HA 0.468 4.983 4.527 -0.019 0.000 0.339 226 F C 0.229 175.726 175.800 -0.506 0.000 1.105 226 F CA -0.542 57.296 58.000 -0.271 0.000 1.087 226 F CB 1.147 40.065 39.000 -0.138 0.000 1.143 226 F HN 0.366 nan 8.300 nan 0.000 0.491 227 E N 3.790 123.835 120.200 -0.260 0.000 2.288 227 E HA 0.391 4.730 4.350 -0.018 0.000 0.268 227 E C -2.641 173.885 176.600 -0.123 0.000 0.885 227 E CA -2.366 53.860 56.400 -0.290 0.000 0.767 227 E CB 2.439 31.896 29.700 -0.405 0.000 1.220 227 E HN 0.197 nan 8.360 nan 0.000 0.427 228 P HA 0.094 nan 4.420 nan 0.000 0.278 228 P C -0.283 176.999 177.300 -0.029 0.000 1.238 228 P CA -0.032 63.043 63.100 -0.041 0.000 0.794 228 P CB 1.265 32.951 31.700 -0.024 0.000 0.955 229 A N 2.339 125.154 122.820 -0.008 0.000 1.897 229 A HA 0.014 4.323 4.320 -0.018 0.000 0.215 229 A C 1.318 178.907 177.584 0.008 0.000 1.181 229 A CA 1.846 53.885 52.037 0.004 0.000 0.620 229 A CB -0.885 18.126 19.000 0.018 0.000 0.821 229 A HN 0.711 nan 8.150 nan 0.000 0.443 230 S N -2.775 112.931 115.700 0.011 0.000 2.795 230 S HA 0.636 5.095 4.470 -0.018 0.000 0.308 230 S C 0.461 175.065 174.600 0.007 0.000 1.098 230 S CA 0.523 58.730 58.200 0.013 0.000 0.934 230 S CB 1.215 64.427 63.200 0.021 0.000 1.300 230 S HN 0.642 nan 8.310 nan 0.000 0.566 231 E N -1.241 118.964 120.200 0.008 0.000 2.501 231 E HA 0.426 4.766 4.350 -0.018 0.000 0.201 231 E C 0.599 177.202 176.600 0.004 0.000 1.016 231 E CA 0.155 56.559 56.400 0.007 0.000 0.920 231 E CB -0.904 28.800 29.700 0.008 0.000 1.023 231 E HN 1.056 nan 8.360 nan 0.000 0.474 232 K N 0.340 120.743 120.400 0.005 0.000 2.319 232 K HA 0.551 4.860 4.320 -0.018 0.000 0.265 232 K C 1.438 178.032 176.600 -0.011 0.000 1.000 232 K CA 0.537 56.822 56.287 -0.003 0.000 0.943 232 K CB -0.607 31.894 32.500 0.001 0.000 0.950 232 K HN 0.610 nan 8.250 nan 0.000 0.485 233 E N 0.777 120.962 120.200 -0.025 0.000 2.026 233 E HA -0.231 4.109 4.350 -0.018 0.000 0.206 233 E C 2.420 178.992 176.600 -0.046 0.000 1.028 233 E CA 2.907 59.287 56.400 -0.035 0.000 0.845 233 E CB -1.639 nan 29.700 nan 0.000 0.772 233 E HN 1.132 nan 8.360 nan 0.000 0.462 234 E N 1.082 121.228 120.200 -0.090 0.000 2.187 234 E HA -0.293 4.047 4.350 -0.018 0.000 0.199 234 E C 1.983 178.576 176.600 -0.012 0.000 1.004 234 E CA 1.838 58.156 56.400 -0.137 0.000 0.813 234 E CB -0.985 28.511 29.700 -0.341 0.000 0.736 234 E HN 0.652 nan 8.360 nan 0.000 0.468 235 D N -0.760 119.653 120.400 0.022 0.000 2.117 235 D HA 0.002 4.632 4.640 -0.018 0.000 0.198 235 D C 2.092 178.405 176.300 0.022 0.000 0.982 235 D CA 1.904 55.931 54.000 0.045 0.000 0.828 235 D CB -0.329 40.492 40.800 0.035 0.000 0.967 235 D HN 0.589 nan 8.370 nan 0.000 0.464 236 I N 0.801 121.378 120.570 0.012 0.000 2.394 236 I HA -0.038 4.122 4.170 -0.018 0.000 0.251 236 I C 2.367 178.500 176.117 0.027 0.000 1.136 236 I CA 1.664 62.973 61.300 0.014 0.000 1.425 236 I CB -1.078 nan 38.000 nan 0.000 1.079 236 I HN 0.031 nan 8.210 nan 0.000 0.425 237 R N 0.982 121.495 120.500 0.022 0.000 2.090 237 R HA -0.008 4.321 4.340 -0.018 0.000 0.228 237 R C 2.383 178.724 176.300 0.067 0.000 1.110 237 R CA 1.572 57.693 56.100 0.035 0.000 0.973 237 R CB -0.445 29.854 30.300 -0.002 0.000 0.869 237 R HN 0.529 nan 8.270 nan 0.000 0.440 238 A N 0.793 123.650 122.820 0.062 0.000 1.969 238 A HA -0.048 4.261 4.320 -0.018 0.000 0.218 238 A C 2.252 179.855 177.584 0.032 0.000 1.169 238 A CA 1.351 53.433 52.037 0.075 0.000 0.635 238 A CB -0.400 18.641 19.000 0.069 0.000 0.810 238 A HN 0.224 nan 8.150 nan 0.000 0.445 239 V N -0.197 119.717 119.914 0.000 0.000 2.427 239 V HA -0.244 3.866 4.120 -0.018 0.000 0.248 239 V C 2.629 178.733 176.094 0.017 0.000 1.051 239 V CA 2.242 64.524 62.300 -0.031 0.000 1.048 239 V CB -0.728 31.090 31.823 -0.008 0.000 0.666 239 V HN 0.539 nan 8.190 nan 0.000 0.456 240 R N -1.208 119.339 120.500 0.078 0.000 2.115 240 R HA -0.082 4.247 4.340 -0.018 0.000 0.226 240 R C 2.167 178.547 176.300 0.133 0.000 1.100 240 R CA 1.453 57.631 56.100 0.129 0.000 0.980 240 R CB -0.406 29.968 30.300 0.123 0.000 0.875 240 R HN 0.523 nan 8.270 nan 0.000 0.445 241 F N 1.278 121.211 119.950 -0.027 0.000 2.102 241 F HA -0.227 4.289 4.527 -0.018 0.000 0.298 241 F C 2.021 177.765 175.800 -0.092 0.000 1.105 241 F CA 1.535 59.503 58.000 -0.053 0.000 1.239 241 F CB -0.062 38.879 39.000 -0.098 0.000 0.991 241 F HN -0.114 nan 8.300 nan 0.000 0.474 242 M N -0.395 118.979 119.600 -0.377 0.000 2.159 242 M HA -0.217 4.253 4.480 -0.018 0.000 0.263 242 M C 2.323 178.230 176.300 -0.656 0.000 1.063 242 M CA 2.015 56.851 55.300 -0.774 0.000 1.110 242 M CB -1.869 29.950 32.600 -1.301 0.000 1.374 242 M HN 0.414 nan 8.290 nan 0.000 0.411 243 H N 0.217 119.063 119.070 -0.374 0.000 2.389 243 H HA -0.076 4.469 4.556 -0.018 0.000 0.299 243 H C 1.974 177.197 175.328 -0.175 0.000 1.081 243 H CA 1.909 57.913 56.048 -0.074 0.000 1.345 243 H CB 0.056 29.927 29.762 0.182 0.000 1.393 243 H HN 0.442 nan 8.280 nan 0.000 0.520 244 Q N -1.429 118.223 119.800 -0.247 0.000 2.187 244 Q HA -0.055 4.274 4.340 -0.018 0.000 0.199 244 Q C 1.478 177.331 176.000 -0.247 0.000 0.957 244 Q CA 1.123 56.776 55.803 -0.249 0.000 0.857 244 Q CB 0.058 28.766 28.738 -0.049 0.000 0.929 244 Q HN 0.473 nan 8.270 nan 0.000 0.453 245 F N 0.630 120.251 119.950 -0.547 0.000 2.243 245 F HA 0.096 4.613 4.527 -0.018 0.000 0.287 245 F C 1.707 177.260 175.800 -0.412 0.000 1.067 245 F CA 0.891 58.614 58.000 -0.461 0.000 1.304 245 F CB -0.044 38.458 39.000 -0.830 0.000 1.087 245 F HN -0.060 nan 8.300 nan 0.000 0.513 246 N N 0.268 118.505 118.700 -0.772 0.000 2.416 246 N HA -0.044 4.686 4.740 -0.018 0.000 0.177 246 N C -0.077 175.030 175.510 -0.672 0.000 1.036 246 N CA 0.249 52.619 53.050 -1.134 0.000 0.901 246 N CB 0.009 38.060 38.487 -0.726 0.000 0.976 246 N HN 0.251 nan 8.380 nan 0.000 0.444 247 N N 0.203 118.653 118.700 -0.415 0.000 2.604 247 N HA 0.046 4.776 4.740 -0.018 0.000 0.297 247 N C 1.018 176.291 175.510 -0.396 0.000 1.266 247 N CA -0.460 52.408 53.050 -0.303 0.000 0.961 247 N CB -0.165 38.179 38.487 -0.239 0.000 1.166 247 N HN 0.060 nan 8.380 nan 0.000 0.601 248 Y N -0.985 119.222 120.300 -0.156 0.000 2.348 248 Y HA -0.020 4.520 4.550 -0.018 0.000 0.285 248 Y C -1.272 174.370 175.900 -0.430 0.000 1.173 248 Y CA 0.863 58.715 58.100 -0.413 0.000 1.263 248 Y CB -2.185 36.107 38.460 -0.279 0.000 0.974 248 Y HN 0.444 nan 8.280 nan 0.000 0.547 249 P HA -0.175 nan 4.420 nan 0.000 0.218 249 P C 1.875 179.053 177.300 -0.203 0.000 1.149 249 P CA 1.230 64.199 63.100 -0.219 0.000 0.817 249 P CB -0.092 31.463 31.700 -0.242 0.000 0.785 250 L N -1.609 119.456 121.223 -0.263 0.000 2.089 250 L HA -0.189 4.141 4.340 -0.018 0.000 0.213 250 L C 1.786 178.350 176.870 -0.511 0.000 1.079 250 L CA 2.129 56.781 54.840 -0.314 0.000 0.758 250 L CB -1.030 40.792 42.059 -0.395 0.000 0.891 250 L HN -0.106 nan 8.230 nan 0.000 0.433 251 F N -2.538 117.270 119.950 -0.236 0.000 2.559 251 F HA 0.136 4.652 4.527 -0.018 0.000 0.286 251 F C 2.041 177.649 175.800 -0.320 0.000 1.108 251 F CA 0.131 57.984 58.000 -0.245 0.000 1.436 251 F CB -0.227 38.629 39.000 -0.239 0.000 1.130 251 F HN -0.151 nan 8.300 nan 0.000 0.584 252 L N -0.060 120.967 121.223 -0.328 0.000 2.240 252 L HA -0.128 4.202 4.340 -0.018 0.000 0.211 252 L C 2.281 178.833 176.870 -0.530 0.000 1.106 252 L CA 0.796 55.376 54.840 -0.433 0.000 0.793 252 L CB -0.543 41.151 42.059 -0.609 0.000 0.927 252 L HN 0.277 nan 8.230 nan 0.000 0.446 253 N N 0.407 118.895 118.700 -0.354 0.000 2.043 253 N HA -0.157 4.573 4.740 -0.018 0.000 0.193 253 N C -0.740 174.741 175.510 -0.049 0.000 1.037 253 N CA 1.589 54.624 53.050 -0.025 0.000 0.851 253 N CB -0.627 37.939 38.487 0.131 0.000 1.027 253 N HN 0.156 nan 8.380 nan 0.000 0.422 254 P HA -0.074 nan 4.420 nan 0.000 0.215 254 P C 1.511 178.739 177.300 -0.119 0.000 1.153 254 P CA 1.047 64.029 63.100 -0.197 0.000 0.853 254 P CB 0.054 31.548 31.700 -0.343 0.000 0.788 255 I N -2.929 117.557 120.570 -0.140 0.000 2.252 255 I HA -0.246 3.914 4.170 -0.018 0.000 0.245 255 I C 2.013 177.966 176.117 -0.273 0.000 1.102 255 I CA 1.575 62.756 61.300 -0.198 0.000 1.385 255 I CB -0.369 37.483 38.000 -0.247 0.000 1.064 255 I HN -0.061 nan 8.210 nan 0.000 0.414 256 Y N 0.101 120.373 120.300 -0.047 0.000 2.389 256 Y HA 0.090 4.629 4.550 -0.018 0.000 0.292 256 Y C 2.244 178.193 175.900 0.081 0.000 1.117 256 Y CA 0.613 58.737 58.100 0.041 0.000 1.195 256 Y CB 0.085 38.618 38.460 0.121 0.000 1.076 256 Y HN -0.054 nan 8.280 nan 0.000 0.548 257 R N -0.892 119.736 120.500 0.213 0.000 2.335 257 R HA 0.307 4.637 4.340 -0.018 0.000 0.210 257 R C 1.090 177.438 176.300 0.080 0.000 0.892 257 R CA 0.755 56.951 56.100 0.160 0.000 1.048 257 R CB 0.412 30.832 30.300 0.199 0.000 1.067 257 R HN 0.362 nan 8.270 nan 0.000 0.524 258 G N 2.162 110.980 108.800 0.031 0.000 2.137 258 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.237 258 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.237 258 G C -0.456 174.446 174.900 0.003 0.000 1.002 258 G CA 0.654 45.756 45.100 0.002 0.000 0.702 258 G HN 0.442 nan 8.290 nan 0.000 0.515 259 D N -2.166 118.227 120.400 -0.012 0.000 2.671 259 D HA 0.535 5.164 4.640 -0.018 0.000 0.273 259 D C -0.370 175.889 176.300 -0.069 0.000 1.264 259 D CA -0.685 53.326 54.000 0.018 0.000 0.788 259 D CB 0.456 41.328 40.800 0.121 0.000 1.324 259 D HN 0.001 nan 8.370 nan 0.000 0.424 260 Y N 0.431 120.798 120.300 0.111 0.000 2.314 260 Y HA 0.356 4.895 4.550 -0.018 0.000 0.334 260 Y C -1.429 174.501 175.900 0.050 0.000 1.266 260 Y CA -1.226 56.888 58.100 0.023 0.000 1.391 260 Y CB 0.204 38.630 38.460 -0.056 0.000 1.306 260 Y HN 0.149 nan 8.280 nan 0.000 0.558 261 P HA -0.027 nan 4.420 nan 0.000 0.269 261 P C 0.510 177.902 177.300 0.152 0.000 1.215 261 P CA -0.045 63.149 63.100 0.157 0.000 0.780 261 P CB 0.760 32.532 31.700 0.121 0.000 0.898 262 E N 1.105 121.383 120.200 0.130 0.000 2.038 262 E HA -0.168 4.171 4.350 -0.018 0.000 0.195 262 E C 1.555 178.226 176.600 0.118 0.000 1.000 262 E CA 1.336 57.802 56.400 0.110 0.000 0.803 262 E CB -0.266 29.489 29.700 0.092 0.000 0.750 262 E HN 0.368 nan 8.360 nan 0.000 0.448 263 L N 0.378 121.693 121.223 0.154 0.000 2.291 263 L HA -0.100 4.229 4.340 -0.018 0.000 0.214 263 L C 2.462 179.511 176.870 0.298 0.000 1.120 263 L CA 0.174 55.145 54.840 0.217 0.000 0.799 263 L CB -0.206 42.035 42.059 0.303 0.000 0.925 263 L HN 0.075 nan 8.230 nan 0.000 0.446 264 V N 0.340 120.399 119.914 0.242 0.000 2.358 264 V HA -0.244 3.865 4.120 -0.018 0.000 0.246 264 V C 2.427 178.562 176.094 0.069 0.000 1.047 264 V CA 1.495 63.939 62.300 0.239 0.000 1.035 264 V CB -0.230 31.716 31.823 0.205 0.000 0.658 264 V HN 0.340 nan 8.190 nan 0.000 0.452 265 L N -0.449 120.791 121.223 0.029 0.000 2.046 265 L HA -0.222 4.107 4.340 -0.018 0.000 0.208 265 L C 2.525 179.337 176.870 -0.097 0.000 1.077 265 L CA 1.730 56.528 54.840 -0.070 0.000 0.747 265 L CB -0.598 41.471 42.059 0.016 0.000 0.896 265 L HN 0.374 nan 8.230 nan 0.000 0.432 266 E N -0.183 120.009 120.200 -0.014 0.000 2.049 266 E HA -0.291 4.049 4.350 -0.018 0.000 0.198 266 E C 1.980 178.531 176.600 -0.081 0.000 1.007 266 E CA 1.910 58.288 56.400 -0.037 0.000 0.809 266 E CB -0.167 29.537 29.700 0.007 0.000 0.749 266 E HN 0.392 nan 8.360 nan 0.000 0.450 267 F N -0.096 119.742 119.950 -0.187 0.000 2.206 267 F HA 0.012 4.528 4.527 -0.018 0.000 0.298 267 F C 1.555 177.113 175.800 -0.403 0.000 1.090 267 F CA 1.508 59.356 58.000 -0.253 0.000 1.323 267 F CB 0.080 38.956 39.000 -0.207 0.000 1.028 267 F HN -0.025 nan 8.300 nan 0.000 0.492 268 A N -0.378 121.988 122.820 -0.757 0.000 2.545 268 A HA 0.271 4.580 4.320 -0.018 0.000 0.263 268 A C 1.914 178.848 177.584 -1.084 0.000 1.202 268 A CA -0.237 51.039 52.037 -1.268 0.000 0.959 268 A CB -0.575 17.531 19.000 -1.491 0.000 1.124 268 A HN 0.332 nan 8.150 nan 0.000 0.543 269 R N 0.215 120.278 120.500 -0.728 0.000 2.120 269 R HA -0.121 4.209 4.340 -0.018 0.000 0.234 269 R C 2.020 177.991 176.300 -0.549 0.000 1.123 269 R CA 1.662 57.452 56.100 -0.518 0.000 0.975 269 R CB -0.031 30.102 30.300 -0.280 0.000 0.866 269 R HN 0.437 nan 8.270 nan 0.000 0.446 270 E N -0.495 119.247 120.200 -0.763 0.000 2.204 270 E HA -0.175 4.165 4.350 -0.018 0.000 0.195 270 E C 1.033 177.271 176.600 -0.604 0.000 0.990 270 E CA 1.307 57.309 56.400 -0.663 0.000 0.821 270 E CB -0.253 28.970 29.700 -0.796 0.000 0.750 270 E HN 0.625 nan 8.360 nan 0.000 0.477 271 Y N -0.515 119.385 120.300 -0.666 0.000 2.500 271 Y HA 0.427 4.968 4.550 -0.016 0.000 0.270 271 Y C 1.111 176.779 175.900 -0.385 0.000 1.134 271 Y CA -0.437 57.216 58.100 -0.746 0.000 1.293 271 Y CB -0.091 37.832 38.460 -0.896 0.000 1.063 271 Y HN 0.134 nan 8.280 nan 0.000 0.534 272 L N 2.336 123.376 121.223 -0.305 0.000 2.399 272 L HA 0.307 4.636 4.340 -0.018 0.000 0.266 272 L C -1.930 174.876 176.870 -0.105 0.000 1.114 272 L CA -2.112 52.578 54.840 -0.250 0.000 0.804 272 L CB 0.543 42.286 42.059 -0.527 0.000 1.146 272 L HN -0.115 nan 8.230 nan 0.000 0.451 273 P HA -0.048 nan 4.420 nan 0.000 0.268 273 P C 0.203 177.535 177.300 0.053 0.000 1.208 273 P CA -0.015 63.081 63.100 -0.006 0.000 0.777 273 P CB 0.636 32.314 31.700 -0.038 0.000 0.875 274 E N 1.901 122.128 120.200 0.045 0.000 2.038 274 E HA -0.222 4.117 4.350 -0.018 0.000 0.195 274 E C 0.052 176.671 176.600 0.031 0.000 1.000 274 E CA 1.422 57.846 56.400 0.040 0.000 0.803 274 E CB -0.203 29.509 29.700 0.019 0.000 0.750 274 E HN 0.461 nan 8.360 nan 0.000 0.448 275 N N 0.333 119.039 118.700 0.009 0.000 2.839 275 N HA 0.083 4.813 4.740 -0.018 0.000 0.314 275 N C -0.079 175.393 175.510 -0.063 0.000 1.449 275 N CA -0.181 52.840 53.050 -0.049 0.000 1.050 275 N CB 0.314 38.782 38.487 -0.032 0.000 1.364 275 N HN 0.337 nan 8.380 nan 0.000 0.512 276 Y N -0.257 120.003 120.300 -0.066 0.000 2.333 276 Y HA -0.016 4.524 4.550 -0.016 0.000 0.290 276 Y C 1.929 177.885 175.900 0.094 0.000 1.144 276 Y CA 0.918 58.945 58.100 -0.122 0.000 1.228 276 Y CB -0.088 38.187 38.460 -0.308 0.000 0.985 276 Y HN -0.079 nan 8.280 nan 0.000 0.542 277 K N 0.802 120.762 120.400 -0.733 0.000 2.209 277 K HA -0.141 4.169 4.320 -0.018 0.000 0.204 277 K C 1.158 177.672 176.600 -0.143 0.000 1.048 277 K CA 1.592 57.584 56.287 -0.491 0.000 0.940 277 K CB -0.274 31.906 32.500 -0.533 0.000 0.729 277 K HN 0.405 nan 8.250 nan 0.000 0.451 278 D N 0.692 121.042 120.400 -0.084 0.000 2.309 278 D HA -0.137 4.493 4.640 -0.018 0.000 0.212 278 D C 0.679 177.001 176.300 0.036 0.000 0.968 278 D CA 0.951 54.940 54.000 -0.018 0.000 0.882 278 D CB -0.046 40.752 40.800 -0.003 0.000 0.918 278 D HN 0.297 nan 8.370 nan 0.000 0.503 279 D N -0.450 120.017 120.400 0.111 0.000 2.354 279 D HA 0.017 4.646 4.640 -0.018 0.000 0.209 279 D C 1.895 178.233 176.300 0.064 0.000 1.015 279 D CA 0.024 54.093 54.000 0.115 0.000 0.867 279 D CB 0.192 41.113 40.800 0.203 0.000 0.933 279 D HN 0.130 nan 8.370 nan 0.000 0.520 280 M N 1.001 120.639 119.600 0.064 0.000 2.229 280 M HA -0.101 4.369 4.480 -0.018 0.000 0.264 280 M C 2.317 178.617 176.300 0.000 0.000 1.063 280 M CA 0.919 56.236 55.300 0.028 0.000 1.114 280 M CB -0.777 31.837 32.600 0.023 0.000 1.387 280 M HN -0.001 nan 8.290 nan 0.000 0.420 281 S N 0.066 115.765 115.700 -0.000 0.000 2.383 281 S HA -0.127 4.333 4.470 -0.018 0.000 0.227 281 S C 1.621 176.215 174.600 -0.011 0.000 1.026 281 S CA 1.125 59.322 58.200 -0.006 0.000 0.981 281 S CB -0.496 62.701 63.200 -0.005 0.000 0.818 281 S HN 0.550 nan 8.310 nan 0.000 0.472 282 E N 1.262 121.457 120.200 -0.009 0.000 2.152 282 E HA 0.096 4.436 4.350 -0.018 0.000 0.192 282 E C 1.879 178.464 176.600 -0.024 0.000 0.983 282 E CA 0.957 57.347 56.400 -0.016 0.000 0.818 282 E CB -0.401 29.292 29.700 -0.013 0.000 0.758 282 E HN 0.541 nan 8.360 nan 0.000 0.467 283 I N 1.391 121.948 120.570 -0.021 0.000 2.454 283 I HA -0.270 3.890 4.170 -0.018 0.000 0.254 283 I C 1.960 178.062 176.117 -0.024 0.000 1.156 283 I CA 1.132 62.422 61.300 -0.017 0.000 1.433 283 I CB -0.117 37.864 38.000 -0.032 0.000 1.082 283 I HN 0.120 nan 8.210 nan 0.000 0.432 284 Q N 0.505 120.281 119.800 -0.039 0.000 2.482 284 Q HA -0.080 4.250 4.340 -0.018 0.000 0.209 284 Q C 0.374 176.330 176.000 -0.072 0.000 0.961 284 Q CA -0.080 55.685 55.803 -0.063 0.000 0.945 284 Q CB -0.079 28.636 28.738 -0.039 0.000 1.012 284 Q HN 0.272 nan 8.270 nan 0.000 0.515 285 E N 1.709 121.872 120.200 -0.062 0.000 2.900 285 E HA -0.115 4.224 4.350 -0.018 0.000 0.259 285 E C -0.794 175.756 176.600 -0.083 0.000 0.918 285 E CA 0.536 56.893 56.400 -0.071 0.000 0.960 285 E CB 0.402 30.043 29.700 -0.098 0.000 0.908 285 E HN -0.233 nan 8.360 nan 0.000 0.511 286 K N 4.777 125.141 120.400 -0.060 0.000 2.368 286 K HA 0.242 4.551 4.320 -0.018 0.000 0.282 286 K C 0.346 176.920 176.600 -0.044 0.000 1.035 286 K CA 0.000 56.257 56.287 -0.051 0.000 0.973 286 K CB -0.331 32.168 32.500 -0.001 0.000 0.957 286 K HN 0.536 nan 8.250 nan 0.000 0.474 287 I N -1.172 119.367 120.570 -0.051 0.000 2.676 287 I HA 0.466 4.625 4.170 -0.018 0.000 0.309 287 I C 0.452 176.591 176.117 0.037 0.000 0.990 287 I CA -0.567 60.710 61.300 -0.038 0.000 1.168 287 I CB 1.778 39.745 38.000 -0.055 0.000 1.343 287 I HN 0.479 nan 8.210 nan 0.000 0.482 288 D N 3.183 123.606 120.400 0.038 0.000 2.240 288 D HA 0.119 4.749 4.640 -0.018 0.000 0.206 288 D C -0.041 176.467 176.300 0.346 0.000 0.963 288 D CA 1.428 55.543 54.000 0.192 0.000 0.863 288 D CB 0.266 41.225 40.800 0.265 0.000 0.973 288 D HN 0.573 nan 8.370 nan 0.000 0.501 289 F N -1.406 118.637 119.950 0.156 0.000 2.713 289 F HA 0.548 5.063 4.527 -0.019 0.000 0.311 289 F C -1.489 174.424 175.800 0.187 0.000 1.141 289 F CA -1.414 56.712 58.000 0.211 0.000 0.939 289 F CB 1.143 40.347 39.000 0.341 0.000 1.325 289 F HN -0.407 nan 8.300 nan 0.000 0.453 290 V N 1.767 121.906 119.914 0.375 0.000 2.417 290 V HA 0.741 4.851 4.120 -0.018 0.000 0.291 290 V C 0.332 176.672 176.094 0.412 0.000 1.024 290 V CA -0.440 62.018 62.300 0.264 0.000 0.861 290 V CB 1.373 33.353 31.823 0.261 0.000 0.985 290 V HN 1.140 nan 8.190 nan 0.000 0.436 291 G N 5.085 114.039 108.800 0.256 0.000 2.325 291 G HA2 0.635 4.585 3.960 -0.018 0.000 0.298 291 G HA3 0.635 4.585 3.960 -0.018 0.000 0.298 291 G C -0.849 174.165 174.900 0.190 0.000 1.134 291 G CA -0.435 44.823 45.100 0.262 0.000 0.876 291 G HN 0.586 nan 8.290 nan 0.000 0.452 292 L N 2.734 124.094 121.223 0.228 0.000 2.333 292 L HA 0.398 4.727 4.340 -0.018 0.000 0.280 292 L C -0.591 176.392 176.870 0.188 0.000 1.004 292 L CA -1.204 53.778 54.840 0.237 0.000 0.820 292 L CB 1.818 44.021 42.059 0.241 0.000 1.247 292 L HN 0.372 nan 8.230 nan 0.000 0.416 293 N N 2.003 120.796 118.700 0.155 0.000 2.492 293 N HA 0.510 5.240 4.740 -0.018 0.000 0.289 293 N C -1.337 174.231 175.510 0.097 0.000 1.133 293 N CA -0.299 52.776 53.050 0.042 0.000 0.961 293 N CB 1.939 40.413 38.487 -0.023 0.000 1.186 293 N HN 0.448 nan 8.380 nan 0.000 0.493 294 Y N 0.705 120.870 120.300 -0.225 0.000 2.436 294 Y HA 0.305 4.848 4.550 -0.012 0.000 0.327 294 Y C -1.195 174.515 175.900 -0.317 0.000 1.138 294 Y CA -0.545 57.474 58.100 -0.135 0.000 1.042 294 Y CB 0.622 39.123 38.460 0.068 0.000 1.302 294 Y HN 0.563 nan 8.280 nan 0.000 0.439 295 Y N 1.814 121.582 120.300 -0.887 0.000 2.640 295 Y HA 0.354 4.901 4.550 -0.005 0.000 0.274 295 Y C 0.675 176.249 175.900 -0.544 0.000 1.164 295 Y CA 0.565 58.395 58.100 -0.451 0.000 1.189 295 Y CB 0.946 39.283 38.460 -0.205 0.000 1.333 295 Y HN 0.553 nan 8.280 nan 0.000 0.494 296 S N -0.897 114.350 115.700 -0.755 0.000 2.643 296 S HA 0.799 5.258 4.470 -0.018 0.000 0.270 296 S C -0.540 173.883 174.600 -0.295 0.000 1.166 296 S CA -0.355 57.649 58.200 -0.327 0.000 0.815 296 S CB 1.489 64.544 63.200 -0.242 0.000 1.139 296 S HN 0.297 nan 8.310 nan 0.000 0.472 297 G N -0.107 108.531 108.800 -0.269 0.000 2.473 297 G HA2 0.725 4.674 3.960 -0.018 0.000 0.321 297 G HA3 0.725 4.674 3.960 -0.018 0.000 0.321 297 G C -1.603 172.914 174.900 -0.639 0.000 1.200 297 G CA -0.599 44.304 45.100 -0.327 0.000 0.963 297 G HN 0.723 nan 8.290 nan 0.000 0.483 298 H N 0.365 119.371 119.070 -0.107 0.000 2.877 298 H HA 0.265 4.809 4.556 -0.020 0.000 0.347 298 H C -1.162 174.174 175.328 0.013 0.000 1.042 298 H CA -0.588 55.498 56.048 0.064 0.000 1.276 298 H CB 2.303 32.206 29.762 0.237 0.000 1.681 298 H HN 0.349 nan 8.280 nan 0.000 0.521 299 L N 4.354 125.663 121.223 0.143 0.000 2.331 299 L HA 0.338 4.667 4.340 -0.018 0.000 0.278 299 L C -0.215 176.681 176.870 0.044 0.000 1.106 299 L CA -0.249 54.624 54.840 0.055 0.000 0.824 299 L CB 0.610 42.700 42.059 0.051 0.000 1.142 299 L HN 0.460 nan 8.230 nan 0.000 0.443 300 V N 0.768 120.664 119.914 -0.030 0.000 3.007 300 V HA 1.023 5.132 4.120 -0.018 0.000 0.311 300 V C -0.494 175.569 176.094 -0.053 0.000 1.120 300 V CA -0.589 61.644 62.300 -0.111 0.000 0.980 300 V CB 0.935 32.599 31.823 -0.264 0.000 1.033 300 V HN 0.845 nan 8.190 nan 0.000 0.429 301 K N 1.970 122.343 120.400 -0.044 0.000 2.477 301 K HA 0.794 5.103 4.320 -0.018 0.000 0.255 301 K C -0.985 175.626 176.600 0.019 0.000 0.952 301 K CA -0.602 55.692 56.287 0.012 0.000 0.826 301 K CB 1.837 nan 32.500 nan 0.000 1.331 301 K HN 1.435 nan 8.250 nan 0.000 0.437 302 F N 2.581 122.500 119.950 -0.051 0.000 2.602 302 F HA 0.370 4.887 4.527 -0.016 0.000 0.367 302 F C 0.240 176.016 175.800 -0.040 0.000 1.126 302 F CA 0.708 58.674 58.000 -0.057 0.000 1.321 302 F CB 0.838 39.806 39.000 -0.053 0.000 1.094 302 F HN 0.649 nan 8.300 nan 0.000 0.594 303 D N 8.147 127.920 120.400 -1.044 0.000 2.763 303 D HA 0.316 4.946 4.640 -0.018 0.000 0.235 303 D C -2.984 172.695 176.300 -1.035 0.000 1.334 303 D CA -1.813 51.714 54.000 -0.789 0.000 0.950 303 D CB 2.023 42.623 40.800 -0.333 0.000 1.433 303 D HN 0.225 nan 8.370 nan 0.000 0.580 308 A N 0.926 123.629 122.820 -0.195 0.000 3.829 308 A HA 0.124 4.433 4.320 -0.018 0.000 0.264 308 A C 1.381 178.675 177.584 -0.482 0.000 0.998 308 A CA 2.600 54.271 52.037 -0.610 0.000 1.270 308 A CB -2.496 nan 19.000 nan 0.000 1.063 308 A HN 2.224 nan 8.150 nan 0.000 0.879 309 K N -2.889 117.348 120.400 -0.273 0.000 3.192 309 K HA 0.135 4.445 4.320 -0.018 0.000 0.278 309 K C 0.698 177.107 176.600 -0.319 0.000 1.164 309 K CA 2.219 58.327 56.287 -0.299 0.000 0.816 309 K CB -2.886 nan 32.500 nan 0.000 1.256 309 K HN 2.149 nan 8.250 nan 0.000 0.497 310 V N -0.223 119.559 119.914 -0.219 0.000 2.808 310 V HA 0.867 4.976 4.120 -0.018 0.000 0.308 310 V C 0.030 176.083 176.094 -0.070 0.000 1.099 310 V CA -0.266 61.950 62.300 -0.141 0.000 0.920 310 V CB 2.078 33.856 31.823 -0.075 0.000 1.014 310 V HN 1.043 nan 8.190 nan 0.000 0.425 311 S N 3.068 118.729 115.700 -0.066 0.000 2.599 311 S HA 0.861 5.321 4.470 -0.018 0.000 0.287 311 S C -1.399 173.237 174.600 0.059 0.000 1.105 311 S CA -0.394 57.850 58.200 0.074 0.000 0.899 311 S CB 1.433 64.658 63.200 0.041 0.000 1.100 311 S HN 0.324 nan 8.310 nan 0.000 0.482 312 F N 1.495 121.467 119.950 0.037 0.000 2.397 312 F HA 0.653 5.175 4.527 -0.008 0.000 0.331 312 F C 0.430 176.270 175.800 0.065 0.000 1.090 312 F CA -0.750 57.296 58.000 0.077 0.000 1.065 312 F CB 1.653 40.713 39.000 0.099 0.000 1.184 312 F HN 0.364 nan 8.300 nan 0.000 0.499 313 V N 2.556 122.610 119.914 0.234 0.000 2.487 313 V HA 0.414 4.523 4.120 -0.018 0.000 0.298 313 V C -0.449 175.744 176.094 0.165 0.000 1.028 313 V CA -0.618 61.778 62.300 0.160 0.000 0.860 313 V CB 1.509 33.388 31.823 0.093 0.000 0.991 313 V HN 0.821 nan 8.190 nan 0.000 0.427 314 E N 4.456 124.740 120.200 0.141 0.000 2.414 314 E HA 0.293 4.633 4.350 -0.018 0.000 0.263 314 E C -0.174 176.485 176.600 0.098 0.000 1.000 314 E CA 0.164 56.640 56.400 0.126 0.000 0.914 314 E CB 0.694 30.455 29.700 0.103 0.000 0.948 314 E HN 0.666 nan 8.360 nan 0.000 0.444 315 R N 2.207 122.764 120.500 0.096 0.000 2.828 315 R HA 0.160 4.490 4.340 -0.018 0.000 0.264 315 R C 0.118 176.461 176.300 0.072 0.000 1.022 315 R CA -0.447 55.698 56.100 0.074 0.000 1.021 315 R CB 1.037 31.378 30.300 0.068 0.000 1.163 315 R HN 0.603 nan 8.270 nan 0.000 0.494 316 D N 0.812 121.248 120.400 0.061 0.000 2.003 316 D HA -0.035 4.594 4.640 -0.018 0.000 0.251 316 D C -0.261 176.083 176.300 0.073 0.000 1.063 316 D CA 1.472 55.509 54.000 0.061 0.000 0.968 316 D CB 0.016 40.847 40.800 0.051 0.000 1.349 316 D HN 0.342 nan 8.370 nan 0.000 0.514 317 L N -0.644 120.622 121.223 0.073 0.000 1.389 317 L HA -0.170 4.160 4.340 -0.018 0.000 0.378 317 L C -2.203 174.732 176.870 0.108 0.000 1.004 317 L CA -0.732 54.162 54.840 0.089 0.000 1.186 317 L CB -1.214 40.901 42.059 0.093 0.000 0.120 317 L HN 0.316 nan 8.230 nan 0.000 0.327 318 P HA 0.199 nan 4.420 nan 0.000 0.268 318 P C -0.816 176.598 177.300 0.189 0.000 1.205 318 P CA 0.147 63.339 63.100 0.152 0.000 0.771 318 P CB 0.809 32.608 31.700 0.165 0.000 0.858 319 K N 0.387 120.897 120.400 0.184 0.000 2.350 319 K HA 0.498 4.807 4.320 -0.018 0.000 0.241 319 K C 0.640 177.332 176.600 0.153 0.000 0.994 319 K CA -0.729 55.661 56.287 0.172 0.000 0.839 319 K CB 1.497 34.069 32.500 0.121 0.000 1.244 319 K HN 0.461 nan 8.250 nan 0.000 0.443 320 T N -2.173 112.381 114.554 0.001 0.000 2.810 320 T HA 0.295 4.634 4.350 -0.018 0.000 0.277 320 T C 1.259 175.756 174.700 -0.337 0.000 0.973 320 T CA -0.159 61.714 62.100 -0.379 0.000 0.949 320 T CB 1.095 69.569 68.868 -0.658 0.000 1.075 320 T HN 0.544 nan 8.240 nan 0.000 0.537 321 A N 0.318 122.843 122.820 -0.492 0.000 2.070 321 A HA 0.030 4.340 4.320 -0.018 0.000 0.220 321 A C 2.287 179.626 177.584 -0.409 0.000 1.159 321 A CA 1.019 52.851 52.037 -0.342 0.000 0.656 321 A CB -0.907 17.900 19.000 -0.322 0.000 0.800 321 A HN 0.765 nan 8.150 nan 0.000 0.453 322 M N -1.418 117.790 119.600 -0.653 0.000 2.549 322 M HA 0.048 4.518 4.480 -0.018 0.000 0.260 322 M C 1.588 177.575 176.300 -0.523 0.000 1.076 322 M CA 1.034 55.831 55.300 -0.839 0.000 1.090 322 M CB -1.347 30.094 32.600 -1.932 0.000 1.418 322 M HN 0.820 nan 8.290 nan 0.000 0.486 323 G N -0.565 108.073 108.800 -0.270 0.000 2.136 323 G HA2 -0.192 3.758 3.960 -0.018 0.000 0.242 323 G HA3 -0.192 3.758 3.960 -0.018 0.000 0.242 323 G C -0.598 174.409 174.900 0.177 0.000 0.989 323 G CA -0.290 44.793 45.100 -0.027 0.000 0.682 323 G HN 0.398 nan 8.290 nan 0.000 0.522 324 W N 1.527 122.830 121.300 0.005 0.000 2.338 324 W HA 0.592 5.250 4.660 -0.003 0.000 0.307 324 W C 0.575 177.124 176.519 0.050 0.000 1.167 324 W CA -1.696 55.670 57.345 0.036 0.000 1.208 324 W CB 0.339 29.817 29.460 0.029 0.000 1.228 324 W HN 0.220 nan 8.180 nan 0.000 0.499 325 E N 2.866 123.204 120.200 0.231 0.000 2.351 325 E HA 0.082 4.421 4.350 -0.018 0.000 0.266 325 E C 0.069 176.800 176.600 0.219 0.000 1.031 325 E CA 0.007 56.507 56.400 0.167 0.000 0.911 325 E CB 0.723 30.470 29.700 0.078 0.000 0.986 325 E HN 0.223 nan 8.360 nan 0.000 0.446 326 I N 4.242 124.981 120.570 0.282 0.000 2.389 326 I HA 0.014 4.174 4.170 -0.018 0.000 0.295 326 I C -0.437 175.840 176.117 0.266 0.000 1.117 326 I CA -0.102 61.417 61.300 0.365 0.000 1.317 326 I CB 0.090 38.333 38.000 0.406 0.000 1.431 326 I HN 0.228 nan 8.210 nan 0.000 0.521 327 V N 8.861 128.968 119.914 0.321 0.000 2.315 327 V HA 0.175 4.284 4.120 -0.018 0.000 0.265 327 V C -1.668 174.621 176.094 0.325 0.000 1.019 327 V CA -0.959 61.515 62.300 0.289 0.000 0.824 327 V CB 1.125 33.139 31.823 0.319 0.000 1.072 327 V HN 0.519 nan 8.190 nan 0.000 0.448 328 P HA -0.162 nan 4.420 nan 0.000 0.218 328 P C 1.541 178.817 177.300 -0.040 0.000 1.148 328 P CA 0.978 63.921 63.100 -0.261 0.000 0.822 328 P CB 0.275 31.682 31.700 -0.490 0.000 0.784 329 E N -0.111 120.102 120.200 0.020 0.000 2.472 329 E HA -0.067 4.272 4.350 -0.018 0.000 0.200 329 E C 1.948 178.441 176.600 -0.178 0.000 1.046 329 E CA 1.255 57.656 56.400 0.003 0.000 0.871 329 E CB -1.391 28.336 29.700 0.045 0.000 0.806 329 E HN 0.206 nan 8.360 nan 0.000 0.533 330 G N 2.106 110.761 108.800 -0.242 0.000 2.418 330 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.217 330 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.217 330 G C 1.603 176.045 174.900 -0.764 0.000 1.158 330 G CA 0.737 45.458 45.100 -0.632 0.000 0.771 330 G HN 0.340 nan 8.290 nan 0.000 0.545 331 I N -0.696 119.425 120.570 -0.748 0.000 2.361 331 I HA -0.125 4.034 4.170 -0.018 0.000 0.251 331 I C 2.412 178.485 176.117 -0.073 0.000 1.133 331 I CA 1.183 62.240 61.300 -0.404 0.000 1.413 331 I CB -0.016 38.021 38.000 0.062 0.000 1.073 331 I HN 0.373 nan 8.210 nan 0.000 0.424 332 Y N -0.025 120.205 120.300 -0.117 0.000 2.184 332 Y HA -0.302 4.237 4.550 -0.018 0.000 0.290 332 Y C 2.248 178.102 175.900 -0.076 0.000 1.129 332 Y CA 1.773 59.837 58.100 -0.059 0.000 1.144 332 Y CB -0.787 37.653 38.460 -0.033 0.000 0.995 332 Y HN 0.319 nan 8.280 nan 0.000 0.513 333 W N 0.849 121.935 121.300 -0.357 0.000 2.317 333 W HA -0.294 4.355 4.660 -0.018 0.000 0.318 333 W C 2.166 178.502 176.519 -0.304 0.000 1.227 333 W CA 2.532 59.615 57.345 -0.436 0.000 1.269 333 W CB -0.647 28.428 29.460 -0.642 0.000 1.155 333 W HN 0.236 nan 8.180 nan 0.000 0.484 334 I N 0.428 120.981 120.570 -0.028 0.000 2.315 334 I HA -0.254 3.905 4.170 -0.018 0.000 0.248 334 I C 2.305 178.337 176.117 -0.141 0.000 1.117 334 I CA 1.586 62.885 61.300 -0.001 0.000 1.404 334 I CB -0.609 37.568 38.000 0.295 0.000 1.071 334 I HN 0.040 nan 8.210 nan 0.000 0.419 335 L N -0.193 120.924 121.223 -0.176 0.000 2.083 335 L HA -0.194 4.135 4.340 -0.018 0.000 0.209 335 L C 2.459 179.146 176.870 -0.306 0.000 1.083 335 L CA 1.035 55.766 54.840 -0.182 0.000 0.752 335 L CB -0.682 41.312 42.059 -0.108 0.000 0.899 335 L HN 0.107 nan 8.230 nan 0.000 0.433 336 K N -0.126 119.978 120.400 -0.493 0.000 2.062 336 K HA -0.089 4.221 4.320 -0.018 0.000 0.205 336 K C 2.111 178.440 176.600 -0.452 0.000 1.051 336 K CA 0.927 56.904 56.287 -0.517 0.000 0.941 336 K CB -0.189 31.882 32.500 -0.714 0.000 0.719 336 K HN 0.070 nan 8.250 nan 0.000 0.440 337 K N 1.002 121.048 120.400 -0.590 0.000 2.057 337 K HA -0.065 4.245 4.320 -0.018 0.000 0.207 337 K C 2.128 178.607 176.600 -0.202 0.000 1.049 337 K CA 0.620 56.603 56.287 -0.505 0.000 0.931 337 K CB -0.648 31.335 32.500 -0.861 0.000 0.714 337 K HN -0.055 nan 8.250 nan 0.000 0.440 338 V N 1.618 121.402 119.914 -0.217 0.000 2.407 338 V HA -0.248 3.862 4.120 -0.018 0.000 0.248 338 V C 2.519 178.489 176.094 -0.206 0.000 1.055 338 V CA 1.928 64.035 62.300 -0.321 0.000 1.049 338 V CB -0.225 31.237 31.823 -0.602 0.000 0.662 338 V HN 0.340 nan 8.190 nan 0.000 0.455 339 K N -0.197 120.080 120.400 -0.204 0.000 2.002 339 K HA -0.257 4.052 4.320 -0.018 0.000 0.209 339 K C 2.221 178.713 176.600 -0.180 0.000 1.048 339 K CA 2.108 58.291 56.287 -0.173 0.000 0.930 339 K CB -0.345 32.056 32.500 -0.166 0.000 0.714 339 K HN 0.632 nan 8.250 nan 0.000 0.438 340 E N 0.471 120.551 120.200 -0.200 0.000 2.049 340 E HA -0.259 4.080 4.350 -0.018 0.000 0.198 340 E C 1.698 178.161 176.600 -0.229 0.000 1.007 340 E CA 1.837 58.121 56.400 -0.193 0.000 0.809 340 E CB 0.072 29.650 29.700 -0.204 0.000 0.749 340 E HN 0.412 nan 8.360 nan 0.000 0.450 341 E N -1.644 118.387 120.200 -0.283 0.000 2.086 341 E HA -0.103 4.237 4.350 -0.018 0.000 0.190 341 E C 1.069 177.178 176.600 -0.818 0.000 0.975 341 E CA 0.929 56.998 56.400 -0.551 0.000 0.813 341 E CB 0.247 29.593 29.700 -0.590 0.000 0.768 341 E HN 0.386 nan 8.360 nan 0.000 0.457 342 Y N -0.975 119.221 120.300 -0.174 0.000 2.476 342 Y HA 0.213 4.753 4.550 -0.018 0.000 0.261 342 Y C 0.169 175.773 175.900 -0.493 0.000 1.077 342 Y CA -0.508 57.363 58.100 -0.382 0.000 1.240 342 Y CB 0.277 38.446 38.460 -0.486 0.000 1.317 342 Y HN -0.088 nan 8.280 nan 0.000 0.540 343 N N 1.949 120.524 118.700 -0.208 0.000 2.688 343 N HA -0.123 4.607 4.740 -0.018 0.000 0.258 343 N C -2.772 172.643 175.510 -0.158 0.000 1.016 343 N CA -0.240 52.709 53.050 -0.167 0.000 0.747 343 N CB 0.024 38.431 38.487 -0.133 0.000 0.895 343 N HN 0.132 nan 8.380 nan 0.000 0.543 344 P HA 0.136 nan 4.420 nan 0.000 0.271 344 P C -1.831 175.505 177.300 0.060 0.000 1.218 344 P CA -0.983 62.126 63.100 0.015 0.000 0.780 344 P CB 0.479 32.249 31.700 0.116 0.000 0.901 345 P HA -0.044 nan 4.420 nan 0.000 0.219 345 P C -0.010 177.348 177.300 0.096 0.000 1.150 345 P CA 1.421 64.578 63.100 0.096 0.000 0.814 345 P CB 0.562 32.336 31.700 0.123 0.000 0.787 346 E N -1.125 119.169 120.200 0.156 0.000 2.314 346 E HA 0.501 4.841 4.350 -0.018 0.000 0.272 346 E C -1.343 175.374 176.600 0.194 0.000 0.884 346 E CA -0.928 55.550 56.400 0.131 0.000 0.753 346 E CB 3.001 32.803 29.700 0.169 0.000 1.213 346 E HN -0.308 nan 8.360 nan 0.000 0.432 347 V N 2.474 122.429 119.914 0.069 0.000 2.735 347 V HA 0.457 4.566 4.120 -0.018 0.000 0.310 347 V C -1.356 174.740 176.094 0.004 0.000 1.061 347 V CA -0.789 61.595 62.300 0.140 0.000 0.913 347 V CB 1.174 33.043 31.823 0.077 0.000 1.005 347 V HN 0.576 nan 8.190 nan 0.000 0.428 348 Y N 2.838 123.244 120.300 0.177 0.000 2.485 348 Y HA 0.567 5.107 4.550 -0.018 0.000 0.345 348 Y C 0.047 176.051 175.900 0.174 0.000 0.998 348 Y CA -1.172 57.005 58.100 0.129 0.000 1.059 348 Y CB 1.700 40.223 38.460 0.105 0.000 1.234 348 Y HN 0.325 nan 8.280 nan 0.000 0.461 349 I N 2.773 123.546 120.570 0.338 0.000 2.379 349 I HA 0.058 4.217 4.170 -0.018 0.000 0.290 349 I C 1.053 177.325 176.117 0.260 0.000 1.063 349 I CA 0.112 61.578 61.300 0.276 0.000 1.351 349 I CB 0.593 38.782 38.000 0.314 0.000 1.410 349 I HN 0.809 nan 8.210 nan 0.000 0.505 350 T N 2.125 116.792 114.554 0.187 0.000 3.060 350 T HA 0.284 4.623 4.350 -0.018 0.000 0.249 350 T C 0.554 175.299 174.700 0.076 0.000 1.079 350 T CA -0.030 62.128 62.100 0.097 0.000 1.013 350 T CB 0.534 69.393 68.868 -0.015 0.000 0.975 350 T HN 0.555 nan 8.240 nan 0.000 0.518 351 E N 0.684 120.912 120.200 0.047 0.000 2.343 351 E HA 0.513 4.853 4.350 -0.018 0.000 0.286 351 E C -1.784 174.742 176.600 -0.123 0.000 0.915 351 E CA -0.651 55.767 56.400 0.030 0.000 0.784 351 E CB 1.909 31.564 29.700 -0.076 0.000 1.251 351 E HN 0.224 nan 8.360 nan 0.000 0.407 352 N N 1.417 120.100 118.700 -0.029 0.000 2.516 352 N HA 0.663 5.393 4.740 -0.018 0.000 0.268 352 N C -1.152 174.560 175.510 0.337 0.000 1.096 352 N CA 0.016 53.085 53.050 0.032 0.000 0.954 352 N CB 2.059 40.652 38.487 0.177 0.000 1.676 352 N HN 0.649 nan 8.380 nan 0.000 0.490 353 G N 0.585 109.700 108.800 0.525 0.000 2.323 353 G HA2 0.726 4.675 3.960 -0.018 0.000 0.291 353 G HA3 0.726 4.675 3.960 -0.018 0.000 0.291 353 G C -1.940 173.087 174.900 0.211 0.000 1.278 353 G CA -0.015 45.373 45.100 0.481 0.000 0.860 353 G HN 0.993 nan 8.290 nan 0.000 0.504 354 A N -1.489 121.360 122.820 0.048 0.000 2.574 354 A HA 0.991 5.301 4.320 -0.018 0.000 0.297 354 A C -0.371 176.714 177.584 -0.833 0.000 1.062 354 A CA 0.390 52.122 52.037 -0.508 0.000 0.686 354 A CB 1.304 19.760 19.000 -0.907 0.000 1.285 354 A HN 2.464 nan 8.150 nan 0.000 0.403 355 A N 1.079 123.032 122.820 -1.444 0.000 2.276 355 A HA 0.840 5.149 4.320 -0.018 0.000 0.316 355 A C -1.081 175.850 177.584 -1.088 0.000 1.229 355 A CA -0.156 51.066 52.037 -1.358 0.000 0.851 355 A CB -0.080 17.956 19.000 -1.607 0.000 1.165 355 A HN 0.807 nan 8.150 nan 0.000 0.513 356 F N 0.098 119.853 119.950 -0.326 0.000 2.603 356 F HA 0.319 4.840 4.527 -0.011 0.000 0.317 356 F C 0.031 175.759 175.800 -0.120 0.000 1.066 356 F CA -0.854 57.036 58.000 -0.183 0.000 0.941 356 F CB 1.903 40.835 39.000 -0.113 0.000 1.291 356 F HN 0.529 nan 8.300 nan 0.000 0.472 357 D N 2.119 122.605 120.400 0.143 0.000 2.600 357 D HA 0.032 4.662 4.640 -0.018 0.000 0.226 357 D C -0.604 175.757 176.300 0.103 0.000 1.119 357 D CA 0.220 54.269 54.000 0.082 0.000 1.051 357 D CB -0.208 40.629 40.800 0.062 0.000 1.106 357 D HN 0.370 nan 8.370 nan 0.000 0.491 358 D N 0.982 121.459 120.400 0.129 0.000 2.443 358 D HA 0.074 4.703 4.640 -0.018 0.000 0.239 358 D C 0.745 177.114 176.300 0.115 0.000 1.136 358 D CA 0.210 54.289 54.000 0.131 0.000 0.879 358 D CB 1.795 42.726 40.800 0.217 0.000 1.195 358 D HN 0.079 nan 8.370 nan 0.000 0.443 359 V N -1.405 118.508 119.914 -0.001 0.000 2.925 359 V HA 0.430 4.540 4.120 -0.018 0.000 0.311 359 V C -0.134 175.815 176.094 -0.240 0.000 1.104 359 V CA -1.132 61.116 62.300 -0.087 0.000 0.954 359 V CB 1.742 33.546 31.823 -0.030 0.000 1.022 359 V HN 0.210 nan 8.190 nan 0.000 0.427 360 V N 3.205 122.897 119.914 -0.370 0.000 2.439 360 V HA 0.292 4.402 4.120 -0.018 0.000 0.271 360 V C 0.972 176.964 176.094 -0.170 0.000 1.040 360 V CA 0.378 62.472 62.300 -0.343 0.000 1.002 360 V CB 0.377 31.971 31.823 -0.381 0.000 1.000 360 V HN 1.045 nan 8.190 nan 0.000 0.477 361 S N 3.092 118.715 115.700 -0.128 0.000 2.617 361 S HA 0.033 4.492 4.470 -0.018 0.000 0.259 361 S C 1.399 175.977 174.600 -0.036 0.000 1.301 361 S CA -0.015 58.165 58.200 -0.034 0.000 0.984 361 S CB 1.303 64.547 63.200 0.074 0.000 0.954 361 S HN 0.860 nan 8.310 nan 0.000 0.572 362 E N 1.012 121.209 120.200 -0.005 0.000 2.208 362 E HA -0.138 4.201 4.350 -0.018 0.000 0.193 362 E C 1.306 177.903 176.600 -0.005 0.000 0.988 362 E CA 1.241 57.635 56.400 -0.010 0.000 0.828 362 E CB -0.592 29.107 29.700 -0.003 0.000 0.763 362 E HN 0.762 nan 8.360 nan 0.000 0.478 363 D N -0.942 119.469 120.400 0.018 0.000 2.392 363 D HA 0.047 4.677 4.640 -0.018 0.000 0.228 363 D C 1.442 177.737 176.300 -0.009 0.000 1.003 363 D CA 1.023 55.037 54.000 0.024 0.000 0.917 363 D CB -0.564 40.283 40.800 0.079 0.000 0.890 363 D HN 0.504 nan 8.370 nan 0.000 0.532 364 G N -0.078 108.694 108.800 -0.046 0.000 2.143 364 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.249 364 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.249 364 G C 0.200 175.032 174.900 -0.112 0.000 0.981 364 G CA 0.121 45.176 45.100 -0.074 0.000 0.665 364 G HN 0.531 nan 8.290 nan 0.000 0.528 365 R N -1.027 119.368 120.500 -0.175 0.000 2.778 365 R HA 0.644 4.973 4.340 -0.018 0.000 0.277 365 R C -0.493 175.525 176.300 -0.470 0.000 0.977 365 R CA -0.851 55.077 56.100 -0.286 0.000 0.950 365 R CB 2.338 32.452 30.300 -0.311 0.000 1.165 365 R HN 0.076 nan 8.270 nan 0.000 0.474 366 V N 3.237 122.917 119.914 -0.391 0.000 2.328 366 V HA 0.176 4.285 4.120 -0.018 0.000 0.278 366 V C -0.211 175.713 176.094 -0.284 0.000 1.021 366 V CA -0.677 61.430 62.300 -0.322 0.000 0.838 366 V CB 0.912 32.623 31.823 -0.186 0.000 0.999 366 V HN 0.670 nan 8.190 nan 0.000 0.447 367 H N 4.425 123.478 119.070 -0.028 0.000 2.745 367 H HA 0.178 4.724 4.556 -0.017 0.000 0.235 367 H C 0.089 175.388 175.328 -0.047 0.000 1.815 367 H CA -0.497 55.537 56.048 -0.023 0.000 1.321 367 H CB 0.167 29.911 29.762 -0.029 0.000 1.716 367 H HN 0.765 nan 8.280 nan 0.000 0.546 368 D N 1.144 121.561 120.400 0.028 0.000 2.896 368 D HA -0.043 4.587 4.640 -0.018 0.000 0.240 368 D C 1.212 177.455 176.300 -0.095 0.000 1.193 368 D CA -0.464 53.513 54.000 -0.039 0.000 0.983 368 D CB 0.737 41.535 40.800 -0.004 0.000 1.074 368 D HN 0.144 nan 8.370 nan 0.000 0.496 369 Q N 1.926 121.667 119.800 -0.099 0.000 2.170 369 Q HA -0.226 4.104 4.340 -0.018 0.000 0.203 369 Q C 1.425 177.296 176.000 -0.215 0.000 0.976 369 Q CA 1.810 57.534 55.803 -0.131 0.000 0.858 369 Q CB -0.267 28.413 28.738 -0.097 0.000 0.907 369 Q HN 0.537 nan 8.270 nan 0.000 0.433 370 N N -0.210 118.282 118.700 -0.346 0.000 2.149 370 N HA -0.221 4.509 4.740 -0.018 0.000 0.188 370 N C 1.647 176.875 175.510 -0.470 0.000 1.019 370 N CA 1.747 54.439 53.050 -0.597 0.000 0.857 370 N CB -0.608 37.181 38.487 -1.163 0.000 0.997 370 N HN 0.288 nan 8.380 nan 0.000 0.426 371 R N 0.266 120.597 120.500 -0.280 0.000 2.073 371 R HA 0.155 4.484 4.340 -0.018 0.000 0.229 371 R C 2.086 178.402 176.300 0.027 0.000 1.120 371 R CA 0.666 56.835 56.100 0.116 0.000 0.967 371 R CB -0.065 30.334 30.300 0.167 0.000 0.862 371 R HN 0.173 nan 8.270 nan 0.000 0.436 372 I N 1.396 121.847 120.570 -0.198 0.000 2.163 372 I HA -0.294 3.865 4.170 -0.018 0.000 0.243 372 I C 1.437 177.265 176.117 -0.481 0.000 1.085 372 I CA 1.583 62.532 61.300 -0.584 0.000 1.347 372 I CB -0.844 36.775 38.000 -0.635 0.000 1.044 372 I HN 0.205 nan 8.210 nan 0.000 0.408 373 D N 0.141 120.412 120.400 -0.215 0.000 2.144 373 D HA -0.223 4.406 4.640 -0.018 0.000 0.199 373 D C 1.985 178.328 176.300 0.071 0.000 0.984 373 D CA 1.238 55.187 54.000 -0.085 0.000 0.834 373 D CB -0.423 40.353 40.800 -0.040 0.000 0.955 373 D HN 0.376 nan 8.370 nan 0.000 0.465 374 Y N 0.873 121.225 120.300 0.087 0.000 2.133 374 Y HA -0.150 4.392 4.550 -0.012 0.000 0.287 374 Y C 1.974 178.124 175.900 0.416 0.000 1.134 374 Y CA 1.018 59.315 58.100 0.328 0.000 1.133 374 Y CB -0.421 38.305 38.460 0.444 0.000 0.987 374 Y HN -0.138 nan 8.280 nan 0.000 0.502 375 L N 1.263 122.802 121.223 0.527 0.000 2.012 375 L HA -0.231 4.099 4.340 -0.018 0.000 0.210 375 L C 2.523 179.648 176.870 0.425 0.000 1.073 375 L CA 2.144 57.288 54.840 0.507 0.000 0.748 375 L CB -1.466 40.807 42.059 0.357 0.000 0.891 375 L HN 0.305 nan 8.230 nan 0.000 0.431 376 K N -0.533 119.962 120.400 0.159 0.000 2.009 376 K HA -0.212 4.098 4.320 -0.018 0.000 0.210 376 K C 2.037 178.768 176.600 0.218 0.000 1.049 376 K CA 1.682 58.151 56.287 0.304 0.000 0.929 376 K CB -0.139 32.462 32.500 0.168 0.000 0.714 376 K HN 0.249 nan 8.250 nan 0.000 0.440 377 A N 0.625 123.503 122.820 0.096 0.000 1.908 377 A HA -0.208 4.101 4.320 -0.018 0.000 0.218 377 A C 1.765 179.325 177.584 -0.040 0.000 1.181 377 A CA 1.981 54.003 52.037 -0.024 0.000 0.627 377 A CB -0.883 18.019 19.000 -0.163 0.000 0.818 377 A HN 0.552 nan 8.150 nan 0.000 0.445 378 H N -0.898 118.251 119.070 0.133 0.000 2.372 378 H HA 0.150 4.697 4.556 -0.016 0.000 0.301 378 H C 1.918 177.414 175.328 0.281 0.000 1.065 378 H CA 1.349 57.523 56.048 0.210 0.000 1.364 378 H CB -0.136 29.787 29.762 0.268 0.000 1.406 378 H HN 0.422 nan 8.280 nan 0.000 0.521 379 I N 0.249 121.041 120.570 0.369 0.000 2.208 379 I HA -0.241 3.918 4.170 -0.018 0.000 0.245 379 I C 2.662 179.029 176.117 0.416 0.000 1.097 379 I CA 1.329 62.788 61.300 0.264 0.000 1.363 379 I CB -0.480 37.625 38.000 0.176 0.000 1.051 379 I HN 0.400 nan 8.210 nan 0.000 0.413 380 G N -0.052 108.933 108.800 0.310 0.000 2.446 380 G HA2 -0.253 3.697 3.960 -0.018 0.000 0.217 380 G HA3 -0.253 3.697 3.960 -0.018 0.000 0.217 380 G C 1.573 176.651 174.900 0.297 0.000 1.168 380 G CA 0.459 45.713 45.100 0.258 0.000 0.771 380 G HN 0.291 nan 8.290 nan 0.000 0.551 381 Q N 0.300 120.239 119.800 0.231 0.000 2.167 381 Q HA 0.074 4.404 4.340 -0.018 0.000 0.202 381 Q C 2.879 179.063 176.000 0.307 0.000 0.970 381 Q CA 1.238 57.170 55.803 0.216 0.000 0.855 381 Q CB -0.474 28.357 28.738 0.154 0.000 0.911 381 Q HN 0.482 nan 8.270 nan 0.000 0.438 382 A N -0.630 122.405 122.820 0.359 0.000 1.968 382 A HA -0.136 4.174 4.320 -0.018 0.000 0.217 382 A C 1.842 179.578 177.584 0.253 0.000 1.169 382 A CA 0.790 53.041 52.037 0.357 0.000 0.638 382 A CB -0.854 18.429 19.000 0.472 0.000 0.812 382 A HN 0.517 nan 8.150 nan 0.000 0.446 383 W N 1.192 122.531 121.300 0.065 0.000 2.358 383 W HA -0.200 4.449 4.660 -0.018 0.000 0.303 383 W C 2.154 178.540 176.519 -0.222 0.000 1.208 383 W CA 2.198 59.307 57.345 -0.393 0.000 1.274 383 W CB -0.030 29.227 29.460 -0.338 0.000 1.138 383 W HN 0.284 nan 8.180 nan 0.000 0.515 384 K N 0.365 120.828 120.400 0.104 0.000 2.009 384 K HA -0.222 4.087 4.320 -0.018 0.000 0.210 384 K C 2.208 178.766 176.600 -0.070 0.000 1.049 384 K CA 2.120 58.386 56.287 -0.035 0.000 0.929 384 K CB -0.704 31.844 32.500 0.079 0.000 0.714 384 K HN 0.120 nan 8.250 nan 0.000 0.440 385 A N 1.361 124.259 122.820 0.131 0.000 1.948 385 A HA -0.181 4.129 4.320 -0.018 0.000 0.220 385 A C 2.119 179.620 177.584 -0.139 0.000 1.177 385 A CA 1.764 53.825 52.037 0.039 0.000 0.636 385 A CB -0.660 18.352 19.000 0.020 0.000 0.815 385 A HN 0.425 nan 8.150 nan 0.000 0.449 386 I N -0.632 119.780 120.570 -0.264 0.000 2.252 386 I HA -0.227 3.933 4.170 -0.018 0.000 0.245 386 I C 2.393 178.252 176.117 -0.430 0.000 1.102 386 I CA 1.038 62.124 61.300 -0.356 0.000 1.385 386 I CB -0.410 37.291 38.000 -0.498 0.000 1.064 386 I HN 0.334 nan 8.210 nan 0.000 0.414 387 Q N 0.937 120.364 119.800 -0.623 0.000 2.226 387 Q HA -0.172 4.157 4.340 -0.018 0.000 0.204 387 Q C 1.166 176.989 176.000 -0.295 0.000 0.975 387 Q CA 1.262 56.730 55.803 -0.559 0.000 0.866 387 Q CB -0.401 27.856 28.738 -0.803 0.000 0.915 387 Q HN 0.615 nan 8.270 nan 0.000 0.440 388 E N -0.717 119.359 120.200 -0.207 0.000 2.437 388 E HA 0.297 4.636 4.350 -0.018 0.000 0.195 388 E C 0.388 176.917 176.600 -0.118 0.000 1.029 388 E CA 0.230 56.560 56.400 -0.116 0.000 0.948 388 E CB 0.389 30.070 29.700 -0.031 0.000 1.082 388 E HN 0.405 nan 8.360 nan 0.000 0.456 389 G N 0.890 109.604 108.800 -0.144 0.000 2.157 389 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.239 389 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.239 389 G C 0.390 175.224 174.900 -0.110 0.000 0.982 389 G CA -0.110 44.918 45.100 -0.119 0.000 0.650 389 G HN 0.193 nan 8.290 nan 0.000 0.527 390 V N 2.527 122.368 119.914 -0.121 0.000 2.521 390 V HA 0.309 4.419 4.120 -0.018 0.000 0.286 390 V C -0.705 175.341 176.094 -0.079 0.000 1.034 390 V CA -0.280 61.958 62.300 -0.104 0.000 1.045 390 V CB 1.206 32.963 31.823 -0.110 0.000 0.974 390 V HN 0.242 nan 8.190 nan 0.000 0.480 391 P HA 0.098 nan 4.420 nan 0.000 0.228 391 P C -0.268 177.002 177.300 -0.050 0.000 1.748 391 P CA -0.401 62.672 63.100 -0.046 0.000 0.909 391 P CB 0.022 31.704 31.700 -0.030 0.000 1.882 392 L N 0.988 122.199 121.223 -0.020 0.000 2.562 392 L HA 0.006 4.335 4.340 -0.018 0.000 0.271 392 L C 1.140 178.025 176.870 0.026 0.000 1.167 392 L CA 0.852 55.706 54.840 0.023 0.000 0.917 392 L CB 0.263 42.417 42.059 0.158 0.000 1.187 392 L HN -0.178 nan 8.230 nan 0.000 0.482 393 K N 2.911 123.101 120.400 -0.351 0.000 2.355 393 K HA 0.599 4.908 4.320 -0.018 0.000 0.198 393 K C 0.495 176.507 176.600 -0.980 0.000 1.039 393 K CA 0.274 56.245 56.287 -0.527 0.000 1.075 393 K CB 0.435 32.522 32.500 -0.688 0.000 0.870 393 K HN 0.930 nan 8.250 nan 0.000 0.540 394 G N -0.231 107.926 108.800 -1.072 0.000 2.601 394 G HA2 0.521 4.470 3.960 -0.018 0.000 0.291 394 G HA3 0.521 4.470 3.960 -0.018 0.000 0.291 394 G C -2.183 172.415 174.900 -0.504 0.000 1.456 394 G CA -0.666 43.742 45.100 -1.153 0.000 0.804 394 G HN 0.124 nan 8.290 nan 0.000 0.499 395 Y N 0.078 119.979 120.300 -0.664 0.000 2.401 395 Y HA 0.709 5.249 4.550 -0.016 0.000 0.330 395 Y C -1.957 173.875 175.900 -0.113 0.000 1.071 395 Y CA -1.335 56.716 58.100 -0.082 0.000 1.049 395 Y CB 1.660 40.242 38.460 0.204 0.000 1.239 395 Y HN 0.461 nan 8.280 nan 0.000 0.437 396 F N 5.759 125.529 119.950 -0.300 0.000 2.477 396 F HA 0.532 5.049 4.527 -0.018 0.000 0.335 396 F C -0.506 175.150 175.800 -0.239 0.000 1.130 396 F CA -1.114 56.802 58.000 -0.139 0.000 0.948 396 F CB 1.676 40.614 39.000 -0.103 0.000 1.154 396 F HN 0.201 nan 8.300 nan 0.000 0.439 397 V N 3.913 123.852 119.914 0.040 0.000 2.555 397 V HA -0.040 4.070 4.120 -0.018 0.000 0.286 397 V C -0.390 175.798 176.094 0.157 0.000 1.044 397 V CA -0.474 61.838 62.300 0.019 0.000 1.026 397 V CB 0.860 32.579 31.823 -0.173 0.000 0.981 397 V HN 0.725 nan 8.190 nan 0.000 0.480 398 W N 6.172 127.534 121.300 0.103 0.000 2.308 398 W HA 0.586 5.230 4.660 -0.027 0.000 0.311 398 W C -0.165 176.476 176.519 0.203 0.000 1.088 398 W CA -0.135 57.288 57.345 0.130 0.000 1.309 398 W CB 1.480 31.023 29.460 0.140 0.000 1.229 398 W HN 0.609 nan 8.180 nan 0.000 0.427 399 S N 4.319 119.865 115.700 -0.258 0.000 2.627 399 S HA 0.287 4.747 4.470 -0.018 0.000 0.283 399 S C 0.411 174.834 174.600 -0.295 0.000 1.127 399 S CA -0.697 57.076 58.200 -0.713 0.000 0.863 399 S CB 1.464 63.888 63.200 -1.293 0.000 1.121 399 S HN 0.511 nan 8.310 nan 0.000 0.479 400 L N 2.804 123.884 121.223 -0.239 0.000 1.978 400 L HA 0.199 4.529 4.340 -0.018 0.000 0.218 400 L C -0.032 176.760 176.870 -0.130 0.000 1.075 400 L CA 2.087 56.855 54.840 -0.118 0.000 0.767 400 L CB -0.491 41.523 42.059 -0.076 0.000 0.890 400 L HN 0.655 nan 8.230 nan 0.000 0.434 401 L N -0.189 120.928 121.223 -0.177 0.000 2.362 401 L HA 0.357 4.687 4.340 -0.018 0.000 0.271 401 L C -0.583 176.224 176.870 -0.106 0.000 1.002 401 L CA -1.270 53.496 54.840 -0.123 0.000 0.818 401 L CB 1.342 43.344 42.059 -0.096 0.000 1.298 401 L HN -0.098 nan 8.230 nan 0.000 0.420 402 D N 2.335 122.688 120.400 -0.079 0.000 2.525 402 D HA 0.126 4.755 4.640 -0.018 0.000 0.235 402 D C -0.393 175.982 176.300 0.125 0.000 1.137 402 D CA 0.770 54.768 54.000 -0.004 0.000 0.868 402 D CB 0.450 41.158 40.800 -0.153 0.000 1.180 402 D HN 0.660 nan 8.370 nan 0.000 0.465 403 N N -0.264 118.575 118.700 0.231 0.000 3.344 403 N HA 0.261 4.990 4.740 -0.018 0.000 0.296 403 N C -1.390 174.249 175.510 0.214 0.000 1.571 403 N CA -0.926 52.285 53.050 0.269 0.000 0.844 403 N CB 0.153 38.682 38.487 0.070 0.000 1.718 403 N HN 0.203 nan 8.380 nan 0.000 0.589 404 F N 0.839 120.702 119.950 -0.146 0.000 2.487 404 F HA 0.272 4.826 4.527 0.045 0.000 0.364 404 F C 0.687 176.115 175.800 -0.621 0.000 1.126 404 F CA -0.310 57.290 58.000 -0.666 0.000 1.135 404 F CB 0.492 39.070 39.000 -0.704 0.000 1.127 404 F HN 0.650 nan 8.300 nan 0.000 0.559 405 E N 7.385 127.114 120.200 -0.784 0.000 2.392 405 E HA 0.176 4.516 4.350 -0.018 0.000 0.307 405 E C -0.225 176.014 176.600 -0.601 0.000 1.505 405 E CA -0.052 56.015 56.400 -0.555 0.000 1.716 405 E CB -0.494 29.134 29.700 -0.119 0.000 1.450 405 E HN 0.732 nan 8.360 nan 0.000 0.484 406 W N 0.707 121.501 121.300 -0.843 0.000 2.152 406 W HA -0.470 4.166 4.660 -0.041 0.000 0.285 406 W C 1.753 178.078 176.519 -0.324 0.000 1.275 406 W CA 0.837 57.801 57.345 -0.634 0.000 1.220 406 W CB -1.656 27.578 29.460 -0.377 0.000 0.889 406 W HN 0.307 nan 8.180 nan 0.000 0.529 407 A N 0.120 123.200 122.820 0.434 0.000 2.172 407 A HA -0.093 4.217 4.320 -0.018 0.000 0.216 407 A C 1.542 179.193 177.584 0.112 0.000 1.154 407 A CA 1.778 54.048 52.037 0.390 0.000 0.701 407 A CB -0.546 18.766 19.000 0.520 0.000 0.789 407 A HN 0.458 nan 8.150 nan 0.000 0.465 408 E N -0.315 119.882 120.200 -0.006 0.000 2.481 408 E HA 0.183 4.522 4.350 -0.018 0.000 0.195 408 E C 1.497 177.947 176.600 -0.250 0.000 1.047 408 E CA 0.550 56.894 56.400 -0.093 0.000 0.867 408 E CB -0.550 29.110 29.700 -0.067 0.000 0.858 408 E HN 0.622 nan 8.360 nan 0.000 0.513 409 G N 1.425 109.902 108.800 -0.539 0.000 2.581 409 G HA2 -0.356 3.593 3.960 -0.018 0.000 0.291 409 G HA3 -0.356 3.593 3.960 -0.018 0.000 0.291 409 G C 0.370 174.853 174.900 -0.694 0.000 1.277 409 G CA 0.512 45.154 45.100 -0.763 0.000 0.959 409 G HN 0.334 nan 8.290 nan 0.000 0.554 410 Y N 1.582 121.770 120.300 -0.188 0.000 2.529 410 Y HA 0.252 4.809 4.550 0.011 0.000 0.290 410 Y C 2.888 178.740 175.900 -0.079 0.000 1.177 410 Y CA 1.192 59.178 58.100 -0.191 0.000 1.305 410 Y CB -0.004 38.190 38.460 -0.444 0.000 1.047 410 Y HN 0.586 nan 8.280 nan 0.000 0.522 411 S N -1.268 114.427 115.700 -0.007 0.000 2.527 411 S HA 0.056 4.515 4.470 -0.018 0.000 0.222 411 S C 0.453 175.034 174.600 -0.032 0.000 0.985 411 S CA -0.031 58.172 58.200 0.004 0.000 0.921 411 S CB 0.011 63.198 63.200 -0.022 0.000 0.772 411 S HN -0.071 nan 8.310 nan 0.000 0.529 412 K N 2.237 122.606 120.400 -0.051 0.000 2.307 412 K HA 0.430 4.740 4.320 -0.018 0.000 0.263 412 K C -0.856 175.727 176.600 -0.029 0.000 0.973 412 K CA -0.163 56.062 56.287 -0.104 0.000 0.846 412 K CB 1.492 33.922 32.500 -0.117 0.000 1.100 412 K HN 0.291 nan 8.250 nan 0.000 0.438 413 R N 2.690 123.119 120.500 -0.118 0.000 2.246 413 R HA 0.339 4.668 4.340 -0.018 0.000 0.332 413 R C 0.164 176.379 176.300 -0.140 0.000 0.974 413 R CA -0.269 55.809 56.100 -0.038 0.000 0.837 413 R CB 0.465 30.749 30.300 -0.026 0.000 1.145 413 R HN 0.490 nan 8.270 nan 0.000 0.467 414 F N 0.379 120.332 119.950 0.004 0.000 2.721 414 F HA 0.210 4.716 4.527 -0.035 0.000 0.301 414 F C 1.738 177.531 175.800 -0.013 0.000 1.096 414 F CA -0.247 57.774 58.000 0.035 0.000 1.308 414 F CB 0.639 39.774 39.000 0.225 0.000 1.086 414 F HN 0.616 nan 8.300 nan 0.000 0.587 415 G N 0.996 109.852 108.800 0.094 0.000 2.594 415 G HA2 0.247 4.197 3.960 -0.018 0.000 0.243 415 G HA3 0.247 4.197 3.960 -0.018 0.000 0.243 415 G C 0.950 175.866 174.900 0.027 0.000 1.229 415 G CA -0.293 44.808 45.100 0.002 0.000 0.843 415 G HN 0.427 nan 8.290 nan 0.000 0.578 416 I N -1.773 118.798 120.570 0.002 0.000 3.883 416 I HA 0.342 4.501 4.170 -0.018 0.000 0.326 416 I C -0.373 175.732 176.117 -0.020 0.000 1.283 416 I CA -0.176 61.135 61.300 0.018 0.000 1.161 416 I CB 0.260 38.280 38.000 0.033 0.000 1.012 416 I HN 0.015 nan 8.210 nan 0.000 0.421 417 V N 1.270 121.166 119.914 -0.031 0.000 2.531 417 V HA 0.306 4.415 4.120 -0.018 0.000 0.301 417 V C -0.922 175.164 176.094 -0.012 0.000 1.034 417 V CA -0.704 61.572 62.300 -0.040 0.000 0.865 417 V CB 1.554 33.338 31.823 -0.065 0.000 0.995 417 V HN 0.201 nan 8.190 nan 0.000 0.424 418 Y N 4.710 124.941 120.300 -0.114 0.000 2.319 418 Y HA 0.556 5.099 4.550 -0.013 0.000 0.328 418 Y C -0.162 175.628 175.900 -0.183 0.000 1.133 418 Y CA -0.029 57.993 58.100 -0.130 0.000 1.265 418 Y CB 1.358 39.748 38.460 -0.115 0.000 1.218 418 Y HN 0.411 nan 8.280 nan 0.000 0.508 419 V N 6.493 126.020 119.914 -0.645 0.000 2.417 419 V HA 0.147 4.257 4.120 -0.018 0.000 0.291 419 V C -0.563 174.965 176.094 -0.943 0.000 1.024 419 V CA -1.039 60.864 62.300 -0.660 0.000 0.861 419 V CB 1.517 32.935 31.823 -0.676 0.000 0.985 419 V HN 0.725 nan 8.190 nan 0.000 0.436 420 D N 3.508 123.671 120.400 -0.395 0.000 2.380 420 D HA 0.172 4.802 4.640 -0.018 0.000 0.230 420 D C 0.285 176.425 176.300 -0.267 0.000 1.154 420 D CA -0.140 53.735 54.000 -0.208 0.000 0.859 420 D CB 0.998 41.819 40.800 0.035 0.000 1.045 420 D HN 0.515 nan 8.370 nan 0.000 0.495 421 Y N 1.478 121.706 120.300 -0.120 0.000 2.352 421 Y HA -0.190 4.358 4.550 -0.003 0.000 0.292 421 Y C 2.679 178.514 175.900 -0.109 0.000 1.136 421 Y CA 0.903 58.906 58.100 -0.162 0.000 1.227 421 Y CB -0.338 37.964 38.460 -0.265 0.000 0.991 421 Y HN 0.414 nan 8.280 nan 0.000 0.545 422 S N -1.418 114.316 115.700 0.057 0.000 2.423 422 S HA -0.143 4.317 4.470 -0.018 0.000 0.231 422 S C 1.753 176.358 174.600 0.010 0.000 1.014 422 S CA 1.481 59.699 58.200 0.029 0.000 0.965 422 S CB -0.863 62.355 63.200 0.029 0.000 0.785 422 S HN 0.560 nan 8.310 nan 0.000 0.495 423 T N -3.697 110.855 114.554 -0.002 0.000 2.959 423 T HA 0.265 4.605 4.350 -0.018 0.000 0.254 423 T C 0.428 175.114 174.700 -0.024 0.000 1.003 423 T CA 0.103 62.196 62.100 -0.012 0.000 0.950 423 T CB 0.073 68.934 68.868 -0.012 0.000 1.090 423 T HN 0.134 nan 8.240 nan 0.000 0.503 424 Q N 0.160 119.935 119.800 -0.042 0.000 2.493 424 Q HA -0.129 4.200 4.340 -0.018 0.000 0.260 424 Q C -0.034 175.925 176.000 -0.069 0.000 0.873 424 Q CA 0.764 56.532 55.803 -0.059 0.000 1.150 424 Q CB -2.309 26.413 28.738 -0.026 0.000 1.393 424 Q HN 0.615 nan 8.270 nan 0.000 0.607 425 K N 0.597 120.960 120.400 -0.061 0.000 2.270 425 K HA 0.424 4.734 4.320 -0.018 0.000 0.276 425 K C 0.034 176.606 176.600 -0.047 0.000 1.023 425 K CA -0.170 56.091 56.287 -0.043 0.000 0.955 425 K CB 0.612 33.099 32.500 -0.022 0.000 0.975 425 K HN 0.171 nan 8.250 nan 0.000 0.471 426 R N 2.382 122.857 120.500 -0.041 0.000 2.368 426 R HA 0.504 4.833 4.340 -0.018 0.000 0.302 426 R C -0.520 175.774 176.300 -0.010 0.000 1.002 426 R CA -0.547 55.531 56.100 -0.037 0.000 0.929 426 R CB 0.876 31.144 30.300 -0.052 0.000 1.073 426 R HN 0.472 nan 8.270 nan 0.000 0.464 427 I N 3.656 124.238 120.570 0.021 0.000 2.439 427 I HA 0.209 4.368 4.170 -0.018 0.000 0.283 427 I C -0.367 175.726 176.117 -0.039 0.000 1.023 427 I CA -1.087 60.210 61.300 -0.004 0.000 1.100 427 I CB 1.507 39.491 38.000 -0.028 0.000 1.238 427 I HN 0.266 nan 8.210 nan 0.000 0.445 428 V N 7.157 127.006 119.914 -0.109 0.000 2.557 428 V HA 0.011 4.120 4.120 -0.018 0.000 0.301 428 V C 1.051 176.984 176.094 -0.268 0.000 1.026 428 V CA -0.187 61.953 62.300 -0.266 0.000 1.137 428 V CB -0.391 31.105 31.823 -0.544 0.000 0.917 428 V HN 0.613 nan 8.190 nan 0.000 0.484 429 K N 3.279 123.566 120.400 -0.188 0.000 2.102 429 K HA 0.212 4.521 4.320 -0.018 0.000 0.244 429 K C 0.577 177.139 176.600 -0.063 0.000 1.021 429 K CA -0.752 55.479 56.287 -0.092 0.000 0.913 429 K CB 0.538 33.030 32.500 -0.013 0.000 1.062 429 K HN 0.499 nan 8.250 nan 0.000 0.485 430 D N 0.640 121.086 120.400 0.077 0.000 2.149 430 D HA -0.170 4.460 4.640 -0.018 0.000 0.198 430 D C 1.931 178.372 176.300 0.236 0.000 0.990 430 D CA 1.786 55.926 54.000 0.232 0.000 0.839 430 D CB -0.287 40.628 40.800 0.192 0.000 0.948 430 D HN 0.567 nan 8.370 nan 0.000 0.460 431 S N -0.200 115.587 115.700 0.145 0.000 2.383 431 S HA -0.116 4.344 4.470 -0.018 0.000 0.229 431 S C 2.274 177.062 174.600 0.313 0.000 1.030 431 S CA 1.343 59.664 58.200 0.201 0.000 1.002 431 S CB -1.035 62.230 63.200 0.109 0.000 0.829 431 S HN 0.283 nan 8.310 nan 0.000 0.467 432 G N 0.231 109.111 108.800 0.133 0.000 2.418 432 G HA2 -0.111 3.839 3.960 -0.018 0.000 0.217 432 G HA3 -0.111 3.839 3.960 -0.018 0.000 0.217 432 G C 1.195 176.151 174.900 0.092 0.000 1.158 432 G CA 0.846 45.992 45.100 0.076 0.000 0.771 432 G HN 0.559 nan 8.290 nan 0.000 0.545 433 Y N -0.911 119.497 120.300 0.180 0.000 2.200 433 Y HA -0.025 4.516 4.550 -0.016 0.000 0.290 433 Y C 2.466 178.458 175.900 0.153 0.000 1.137 433 Y CA 0.488 58.665 58.100 0.128 0.000 1.163 433 Y CB -0.851 37.671 38.460 0.103 0.000 0.988 433 Y HN 0.398 nan 8.280 nan 0.000 0.518 434 W N -0.412 121.012 121.300 0.207 0.000 2.333 434 W HA -0.345 4.305 4.660 -0.017 0.000 0.316 434 W C 2.389 178.967 176.519 0.097 0.000 1.215 434 W CA 2.202 59.624 57.345 0.128 0.000 1.278 434 W CB -1.041 28.497 29.460 0.129 0.000 1.154 434 W HN 0.168 nan 8.180 nan 0.000 0.486 435 Y N 1.027 121.432 120.300 0.175 0.000 2.181 435 Y HA -0.228 4.314 4.550 -0.014 0.000 0.288 435 Y C 2.862 178.605 175.900 -0.263 0.000 1.146 435 Y CA 2.230 60.255 58.100 -0.127 0.000 1.164 435 Y CB -1.230 37.340 38.460 0.183 0.000 0.982 435 Y HN 0.014 nan 8.280 nan 0.000 0.515 436 S N -0.079 115.559 115.700 -0.104 0.000 2.387 436 S HA -0.282 4.178 4.470 -0.018 0.000 0.230 436 S C 1.992 176.410 174.600 -0.303 0.000 1.035 436 S CA 1.921 60.008 58.200 -0.188 0.000 1.014 436 S CB -0.603 62.599 63.200 0.003 0.000 0.836 436 S HN 0.699 nan 8.310 nan 0.000 0.466 437 N N 0.397 118.908 118.700 -0.316 0.000 2.109 437 N HA -0.034 4.696 4.740 -0.018 0.000 0.188 437 N C 1.616 176.814 175.510 -0.521 0.000 1.034 437 N CA 1.632 54.473 53.050 -0.348 0.000 0.846 437 N CB -0.520 37.797 38.487 -0.284 0.000 1.010 437 N HN 0.223 nan 8.380 nan 0.000 0.425 438 V N 0.234 119.675 119.914 -0.788 0.000 2.277 438 V HA -0.283 3.826 4.120 -0.018 0.000 0.253 438 V C 2.299 177.750 176.094 -1.071 0.000 1.067 438 V CA 1.807 63.523 62.300 -0.972 0.000 1.047 438 V CB -0.754 30.308 31.823 -1.269 0.000 0.649 438 V HN 0.209 nan 8.190 nan 0.000 0.447 439 V N -0.514 118.724 119.914 -1.127 0.000 2.295 439 V HA -0.270 3.839 4.120 -0.018 0.000 0.246 439 V C 2.607 178.424 176.094 -0.462 0.000 1.049 439 V CA 2.338 64.039 62.300 -0.998 0.000 1.024 439 V CB -0.840 30.555 31.823 -0.713 0.000 0.648 439 V HN 0.548 nan 8.190 nan 0.000 0.447 440 K N 0.433 120.625 120.400 -0.346 0.000 2.032 440 K HA -0.193 4.116 4.320 -0.018 0.000 0.209 440 K C 1.826 178.330 176.600 -0.160 0.000 1.048 440 K CA 1.959 58.131 56.287 -0.192 0.000 0.927 440 K CB -0.819 31.586 32.500 -0.159 0.000 0.712 440 K HN 0.680 nan 8.250 nan 0.000 0.441 441 N N 0.935 119.502 118.700 -0.222 0.000 2.515 441 N HA -0.028 4.702 4.740 -0.018 0.000 0.185 441 N C 0.519 175.974 175.510 -0.092 0.000 1.109 441 N CA 0.848 53.805 53.050 -0.156 0.000 0.903 441 N CB -0.618 37.754 38.487 -0.193 0.000 0.969 441 N HN 0.521 nan 8.380 nan 0.000 0.450 442 N N -0.187 118.450 118.700 -0.104 0.000 2.721 442 N HA -0.186 4.544 4.740 -0.018 0.000 0.249 442 N C 0.057 175.688 175.510 0.202 0.000 1.072 442 N CA 1.146 54.287 53.050 0.152 0.000 0.710 442 N CB -1.072 37.578 38.487 0.271 0.000 0.993 442 N HN 0.531 nan 8.380 nan 0.000 0.547 443 G N -2.297 106.433 108.800 -0.117 0.000 2.350 443 G HA2 0.262 4.212 3.960 -0.018 0.000 0.276 443 G HA3 0.262 4.212 3.960 -0.018 0.000 0.276 443 G C -1.064 173.714 174.900 -0.203 0.000 1.313 443 G CA -0.435 44.655 45.100 -0.017 0.000 0.903 443 G HN 0.237 nan 8.290 nan 0.000 0.490 444 L N 1.258 122.424 121.223 -0.095 0.000 2.454 444 L HA 0.655 4.985 4.340 -0.018 0.000 0.256 444 L C 1.789 178.578 176.870 -0.135 0.000 1.136 444 L CA -0.057 54.700 54.840 -0.137 0.000 0.804 444 L CB 0.297 42.320 42.059 -0.059 0.000 1.181 444 L HN 1.290 nan 8.230 nan 0.000 0.469 445 E N 0.000 120.143 120.200 -0.095 0.000 2.725 445 E HA 0.000 4.340 4.350 -0.018 0.000 0.291 445 E CA 0.000 56.356 56.400 -0.072 0.000 0.976 445 E CB 0.000 nan 29.700 nan 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440