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 2cma_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEKEFEQIDK SGSWAAIYQD IRHEASDFPC RVAKLPKNKN RNRYRDVSPF DATA SEQUENCE DHSRIKLHQE DNDYINASLI KMEEAQRSYI LTQGPLPNTC GHFWEMVWEQ DATA SEQUENCE KSRGVVMLNR VMEKGSLKCA QYWPQKEEKE MIFEDTNLKL TLISEDIKSY DATA SEQUENCE YTVRQLELEN LTTQETREIL HFHYTTWPDF GVPESPASFL NFLFKVRESG DATA SEQUENCE SLSPEHGPVV VHCSAGIGRS GTFCLADTCL LLMDKRKDPS SVDIKKVLLE DATA SEQUENCE MRKFRMGLIQ TADQLRFSYL AVIEGAKFIM GDSSVQDQWK ELSHEDL 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.460 176.300 0.267 0.000 1.140 3 M CA 0.000 55.418 55.300 0.196 0.000 0.988 3 M CB 0.000 32.698 32.600 0.164 0.000 1.302 4 E N 2.495 122.810 120.200 0.193 0.000 2.152 4 E HA -0.150 3.999 4.350 -0.335 0.000 0.192 4 E C 1.679 178.414 176.600 0.225 0.000 0.983 4 E CA 2.035 58.565 56.400 0.216 0.000 0.818 4 E CB 0.246 30.024 29.700 0.130 0.000 0.758 4 E HN 0.637 nan 8.360 nan 0.000 0.467 5 K N 0.882 121.372 120.400 0.150 0.000 2.155 5 K HA -0.162 3.957 4.320 -0.335 0.000 0.203 5 K C 1.842 178.497 176.600 0.091 0.000 1.052 5 K CA 1.680 58.029 56.287 0.105 0.000 0.948 5 K CB -0.198 32.343 32.500 0.068 0.000 0.728 5 K HN 0.161 nan 8.250 nan 0.000 0.448 6 E N -0.003 120.272 120.200 0.125 0.000 2.047 6 E HA -0.186 3.963 4.350 -0.335 0.000 0.191 6 E C 1.767 178.383 176.600 0.026 0.000 0.987 6 E CA 0.800 57.244 56.400 0.073 0.000 0.799 6 E CB -0.291 29.497 29.700 0.148 0.000 0.752 6 E HN 0.345 nan 8.360 nan 0.000 0.449 7 F N 2.010 121.987 119.950 0.045 0.000 2.091 7 F HA -0.207 4.119 4.527 -0.335 0.000 0.299 7 F C 1.923 177.745 175.800 0.038 0.000 1.103 7 F CA 2.196 60.227 58.000 0.051 0.000 1.228 7 F CB -0.178 38.931 39.000 0.182 0.000 0.984 7 F HN 0.075 nan 8.300 nan 0.000 0.477 8 E N -0.476 119.734 120.200 0.016 0.000 2.031 8 E HA -0.317 3.832 4.350 -0.335 0.000 0.193 8 E C 2.122 178.619 176.600 -0.171 0.000 0.994 8 E CA 1.334 57.684 56.400 -0.083 0.000 0.800 8 E CB -0.408 29.320 29.700 0.046 0.000 0.752 8 E HN 0.404 nan 8.360 nan 0.000 0.447 9 Q N 1.355 121.075 119.800 -0.133 0.000 2.062 9 Q HA -0.209 3.930 4.340 -0.335 0.000 0.209 9 Q C 1.927 177.763 176.000 -0.274 0.000 0.996 9 Q CA 1.802 57.508 55.803 -0.162 0.000 0.859 9 Q CB -0.399 28.263 28.738 -0.127 0.000 0.920 9 Q HN 0.349 nan 8.270 nan 0.000 0.415 10 I N 0.154 120.463 120.570 -0.436 0.000 2.179 10 I HA -0.243 3.726 4.170 -0.335 0.000 0.242 10 I C 2.012 177.764 176.117 -0.608 0.000 1.088 10 I CA 1.404 62.279 61.300 -0.708 0.000 1.357 10 I CB -0.548 36.628 38.000 -1.372 0.000 1.051 10 I HN 0.281 nan 8.210 nan 0.000 0.409 11 D N 1.358 121.479 120.400 -0.466 0.000 2.092 11 D HA -0.245 4.194 4.640 -0.335 0.000 0.193 11 D C 2.047 178.257 176.300 -0.149 0.000 0.994 11 D CA 1.643 55.525 54.000 -0.197 0.000 0.828 11 D CB -0.114 40.481 40.800 -0.342 0.000 0.963 11 D HN 0.185 nan 8.370 nan 0.000 0.450 12 K N 0.175 120.477 120.400 -0.163 0.000 2.152 12 K HA -0.039 4.080 4.320 -0.335 0.000 0.206 12 K C 1.701 178.238 176.600 -0.106 0.000 1.048 12 K CA 1.737 57.960 56.287 -0.106 0.000 0.933 12 K CB -0.307 32.138 32.500 -0.093 0.000 0.721 12 K HN -0.049 nan 8.250 nan 0.000 0.447 13 S N -0.399 115.208 115.700 -0.155 0.000 2.501 13 S HA 0.179 4.448 4.470 -0.335 0.000 0.220 13 S C 0.832 175.355 174.600 -0.128 0.000 0.997 13 S CA 0.345 58.459 58.200 -0.143 0.000 0.919 13 S CB 0.018 63.108 63.200 -0.183 0.000 0.778 13 S HN 0.680 nan 8.310 nan 0.000 0.523 14 G N 2.297 111.018 108.800 -0.133 0.000 2.333 14 G HA2 -0.244 3.515 3.960 -0.335 0.000 0.296 14 G HA3 -0.244 3.515 3.960 -0.335 0.000 0.296 14 G C 0.305 175.148 174.900 -0.095 0.000 1.059 14 G CA 0.443 45.505 45.100 -0.063 0.000 1.050 14 G HN 0.744 nan 8.290 nan 0.000 0.508 15 S N -2.499 113.058 115.700 -0.238 0.000 2.749 15 S HA 0.224 4.493 4.470 -0.335 0.000 0.246 15 S C 1.339 175.802 174.600 -0.229 0.000 1.023 15 S CA 0.337 58.404 58.200 -0.222 0.000 1.012 15 S CB -0.177 62.870 63.200 -0.254 0.000 0.942 15 S HN 0.530 nan 8.310 nan 0.000 0.531 16 W N 2.406 123.679 121.300 -0.045 0.000 2.338 16 W HA -0.055 4.404 4.660 -0.335 0.000 0.304 16 W C 2.675 179.236 176.519 0.071 0.000 1.212 16 W CA 1.168 58.507 57.345 -0.010 0.000 1.264 16 W CB -0.376 29.063 29.460 -0.034 0.000 1.142 16 W HN 0.496 nan 8.180 nan 0.000 0.512 17 A N 0.238 123.215 122.820 0.261 0.000 1.972 17 A HA -0.042 4.077 4.320 -0.335 0.000 0.219 17 A C 2.040 179.734 177.584 0.183 0.000 1.169 17 A CA 2.143 54.320 52.037 0.233 0.000 0.635 17 A CB -1.087 18.006 19.000 0.155 0.000 0.810 17 A HN 0.214 nan 8.150 nan 0.000 0.446 18 A N -0.043 122.831 122.820 0.090 0.000 1.874 18 A HA 0.061 4.180 4.320 -0.335 0.000 0.214 18 A C 1.987 179.594 177.584 0.038 0.000 1.189 18 A CA 1.333 53.389 52.037 0.032 0.000 0.615 18 A CB -0.399 18.584 19.000 -0.028 0.000 0.830 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 I N -1.238 119.353 120.570 0.035 0.000 2.179 19 I HA -0.221 3.748 4.170 -0.335 0.000 0.242 19 I C 2.435 178.655 176.117 0.172 0.000 1.088 19 I CA 1.594 62.928 61.300 0.056 0.000 1.357 19 I CB -1.543 36.456 38.000 -0.002 0.000 1.051 19 I HN 0.538 nan 8.210 nan 0.000 0.409 20 Y N 1.969 122.352 120.300 0.138 0.000 2.224 20 Y HA -0.292 4.056 4.550 -0.337 0.000 0.289 20 Y C 2.769 178.739 175.900 0.117 0.000 1.146 20 Y CA 2.038 60.234 58.100 0.160 0.000 1.182 20 Y CB -0.442 38.131 38.460 0.187 0.000 0.983 20 Y HN 0.158 nan 8.280 nan 0.000 0.524 21 Q N 0.503 120.298 119.800 -0.009 0.000 2.079 21 Q HA -0.155 3.984 4.340 -0.335 0.000 0.200 21 Q C 1.799 177.759 176.000 -0.067 0.000 0.974 21 Q CA 2.078 57.826 55.803 -0.093 0.000 0.840 21 Q CB -0.391 28.348 28.738 0.001 0.000 0.898 21 Q HN 0.466 nan 8.270 nan 0.000 0.430 22 D N -0.233 120.153 120.400 -0.024 0.000 2.104 22 D HA -0.171 4.268 4.640 -0.335 0.000 0.194 22 D C 1.866 178.184 176.300 0.032 0.000 0.994 22 D CA 1.266 55.262 54.000 -0.006 0.000 0.830 22 D CB -0.184 40.615 40.800 -0.003 0.000 0.959 22 D HN 0.346 nan 8.370 nan 0.000 0.452 23 I N 0.726 121.298 120.570 0.003 0.000 2.179 23 I HA -0.265 3.704 4.170 -0.335 0.000 0.242 23 I C 2.584 178.672 176.117 -0.050 0.000 1.088 23 I CA 1.080 62.384 61.300 0.006 0.000 1.357 23 I CB -0.112 37.920 38.000 0.054 0.000 1.051 23 I HN -0.060 nan 8.210 nan 0.000 0.409 24 R N -0.473 119.920 120.500 -0.179 0.000 2.083 24 R HA -0.226 3.913 4.340 -0.335 0.000 0.237 24 R C 2.467 178.739 176.300 -0.046 0.000 1.137 24 R CA 1.551 57.555 56.100 -0.161 0.000 0.951 24 R CB -0.758 29.382 30.300 -0.267 0.000 0.851 24 R HN 0.488 nan 8.270 nan 0.000 0.434 25 H N 1.244 120.256 119.070 -0.098 0.000 2.387 25 H HA -0.107 4.248 4.556 -0.335 0.000 0.299 25 H C 1.182 176.479 175.328 -0.053 0.000 1.099 25 H CA 1.590 57.600 56.048 -0.063 0.000 1.315 25 H CB 0.288 30.018 29.762 -0.054 0.000 1.380 25 H HN 0.344 nan 8.280 nan 0.000 0.513 26 E N 0.381 120.600 120.200 0.031 0.000 2.385 26 E HA 0.150 4.299 4.350 -0.335 0.000 0.194 26 E C 0.958 177.519 176.600 -0.065 0.000 1.013 26 E CA 0.135 56.527 56.400 -0.013 0.000 0.866 26 E CB 0.228 29.965 29.700 0.063 0.000 0.832 26 E HN 0.414 nan 8.360 nan 0.000 0.500 27 A N 1.628 124.419 122.820 -0.049 0.000 2.583 27 A HA -0.004 4.115 4.320 -0.335 0.000 0.231 27 A C 0.476 178.001 177.584 -0.098 0.000 1.065 27 A CA 0.150 52.169 52.037 -0.031 0.000 0.760 27 A CB 0.253 19.259 19.000 0.010 0.000 1.001 27 A HN 0.058 nan 8.150 nan 0.000 0.509 28 S N 0.325 115.962 115.700 -0.105 0.000 2.579 28 S HA 0.312 4.581 4.470 -0.335 0.000 0.275 28 S C -0.172 174.195 174.600 -0.388 0.000 1.345 28 S CA -0.004 57.985 58.200 -0.351 0.000 1.031 28 S CB 0.590 63.551 63.200 -0.398 0.000 0.892 28 S HN 0.711 nan 8.310 nan 0.000 0.529 29 D N 0.880 120.865 120.400 -0.691 0.000 2.505 29 D HA 0.513 4.952 4.640 -0.335 0.000 0.250 29 D C -1.291 174.555 176.300 -0.757 0.000 1.164 29 D CA -0.314 53.414 54.000 -0.453 0.000 0.870 29 D CB 0.328 40.975 40.800 -0.254 0.000 1.160 29 D HN 0.280 nan 8.370 nan 0.000 0.549 30 F N 2.168 121.878 119.950 -0.399 0.000 2.598 30 F HA 0.553 4.879 4.527 -0.335 0.000 0.327 30 F C -1.731 174.057 175.800 -0.019 0.000 1.057 30 F CA -2.259 55.513 58.000 -0.379 0.000 0.957 30 F CB 1.649 40.181 39.000 -0.780 0.000 1.278 30 F HN 0.100 nan 8.300 nan 0.000 0.484 31 P HA 0.103 nan 4.420 nan 0.000 0.271 31 P C -0.863 176.601 177.300 0.275 0.000 1.220 31 P CA -0.019 63.206 63.100 0.208 0.000 0.768 31 P CB 0.388 32.176 31.700 0.146 0.000 0.848 32 C N 3.900 123.333 119.300 0.222 0.000 2.814 32 C HA 0.259 4.518 4.460 -0.335 0.000 0.242 32 C C 2.026 177.074 174.990 0.098 0.000 1.704 32 C CA -0.287 58.850 59.018 0.197 0.000 1.608 32 C CB -1.272 26.586 27.740 0.196 0.000 2.939 32 C HN 0.742 nan 8.230 nan 0.000 0.512 33 R N 0.611 121.160 120.500 0.081 0.000 2.097 33 R HA -0.131 4.008 4.340 -0.335 0.000 0.236 33 R C 1.992 178.279 176.300 -0.022 0.000 1.135 33 R CA 1.801 57.919 56.100 0.031 0.000 0.934 33 R CB -0.278 30.044 30.300 0.037 0.000 0.846 33 R HN 0.470 nan 8.270 nan 0.000 0.431 34 V N 0.845 120.747 119.914 -0.020 0.000 2.287 34 V HA -0.269 3.650 4.120 -0.335 0.000 0.248 34 V C 2.465 178.350 176.094 -0.348 0.000 1.053 34 V CA 1.969 64.205 62.300 -0.108 0.000 1.027 34 V CB -0.885 30.937 31.823 -0.001 0.000 0.646 34 V HN 0.473 nan 8.190 nan 0.000 0.447 35 A N -0.598 122.046 122.820 -0.295 0.000 1.948 35 A HA -0.230 3.889 4.320 -0.335 0.000 0.220 35 A C 2.204 179.590 177.584 -0.331 0.000 1.177 35 A CA 1.771 53.519 52.037 -0.482 0.000 0.636 35 A CB -0.387 18.619 19.000 0.009 0.000 0.815 35 A HN 0.407 nan 8.150 nan 0.000 0.449 36 K N -0.824 119.480 120.400 -0.161 0.000 2.418 36 K HA 0.143 4.262 4.320 -0.335 0.000 0.195 36 K C 0.073 176.610 176.600 -0.105 0.000 1.035 36 K CA -0.228 56.002 56.287 -0.094 0.000 1.003 36 K CB -0.536 31.945 32.500 -0.032 0.000 0.793 36 K HN 0.343 nan 8.250 nan 0.000 0.494 37 L N 2.678 123.812 121.223 -0.149 0.000 2.573 37 L HA -0.088 4.051 4.340 -0.335 0.000 0.290 37 L C -1.170 175.642 176.870 -0.097 0.000 1.247 37 L CA -0.397 54.374 54.840 -0.115 0.000 0.876 37 L CB -0.048 41.925 42.059 -0.143 0.000 1.123 37 L HN 0.026 nan 8.230 nan 0.000 0.505 38 P HA -0.197 nan 4.420 nan 0.000 0.218 38 P C 0.986 178.265 177.300 -0.035 0.000 1.149 38 P CA 1.364 64.441 63.100 -0.038 0.000 0.817 38 P CB 0.011 31.698 31.700 -0.021 0.000 0.785 39 K N -0.754 119.622 120.400 -0.038 0.000 2.504 39 K HA -0.000 4.119 4.320 -0.335 0.000 0.195 39 K C 0.876 177.464 176.600 -0.021 0.000 1.036 39 K CA 0.786 57.061 56.287 -0.020 0.000 0.984 39 K CB -0.498 31.996 32.500 -0.011 0.000 0.788 39 K HN 0.008 nan 8.250 nan 0.000 0.488 40 N N 1.266 119.921 118.700 -0.074 0.000 2.238 40 N HA 0.080 4.619 4.740 -0.335 0.000 0.222 40 N C 0.339 175.830 175.510 -0.032 0.000 1.133 40 N CA 0.018 53.023 53.050 -0.076 0.000 0.854 40 N CB 0.720 38.985 38.487 -0.370 0.000 1.041 40 N HN 0.268 nan 8.380 nan 0.000 0.510 41 K N 1.291 121.680 120.400 -0.019 0.000 2.057 41 K HA -0.100 4.019 4.320 -0.335 0.000 0.207 41 K C 1.142 177.757 176.600 0.026 0.000 1.049 41 K CA 1.333 57.620 56.287 -0.001 0.000 0.931 41 K CB 0.008 32.507 32.500 -0.001 0.000 0.714 41 K HN 0.258 nan 8.250 nan 0.000 0.440 42 N N 0.652 119.374 118.700 0.037 0.000 2.449 42 N HA -0.085 4.454 4.740 -0.335 0.000 0.191 42 N C 0.804 176.357 175.510 0.071 0.000 1.161 42 N CA 0.524 53.599 53.050 0.042 0.000 0.863 42 N CB 0.034 38.545 38.487 0.040 0.000 0.980 42 N HN 0.110 nan 8.380 nan 0.000 0.458 43 R N -0.764 119.807 120.500 0.117 0.000 2.362 43 R HA 0.220 4.359 4.340 -0.335 0.000 0.227 43 R C -0.483 175.910 176.300 0.155 0.000 0.905 43 R CA -0.152 56.053 56.100 0.174 0.000 1.067 43 R CB 0.141 30.625 30.300 0.308 0.000 1.078 43 R HN 0.164 nan 8.270 nan 0.000 0.516 44 N N 1.138 119.905 118.700 0.112 0.000 2.417 44 N HA 0.106 4.645 4.740 -0.335 0.000 0.274 44 N C 0.254 175.742 175.510 -0.036 0.000 0.987 44 N CA -0.124 52.969 53.050 0.073 0.000 0.912 44 N CB 2.085 40.630 38.487 0.097 0.000 1.177 44 N HN 0.047 nan 8.380 nan 0.000 0.490 45 R N 2.373 122.794 120.500 -0.132 0.000 2.073 45 R HA -0.001 4.138 4.340 -0.335 0.000 0.229 45 R C -0.276 175.702 176.300 -0.537 0.000 1.120 45 R CA 1.348 57.220 56.100 -0.380 0.000 0.967 45 R CB 0.205 30.183 30.300 -0.537 0.000 0.862 45 R HN 0.521 nan 8.270 nan 0.000 0.436 46 Y N -0.957 119.364 120.300 0.034 0.000 2.429 46 Y HA 0.346 4.691 4.550 -0.340 0.000 0.342 46 Y C 0.776 176.698 175.900 0.037 0.000 1.004 46 Y CA -1.121 57.001 58.100 0.036 0.000 1.075 46 Y CB 1.863 40.345 38.460 0.037 0.000 1.214 46 Y HN -0.190 nan 8.280 nan 0.000 0.455 47 R N 0.284 120.899 120.500 0.192 0.000 2.240 47 R HA -0.054 4.085 4.340 -0.335 0.000 0.203 47 R C 0.219 176.583 176.300 0.107 0.000 1.011 47 R CA 1.083 57.252 56.100 0.116 0.000 1.007 47 R CB 0.053 30.404 30.300 0.086 0.000 0.911 47 R HN 0.667 nan 8.270 nan 0.000 0.468 48 D N -0.563 119.914 120.400 0.128 0.000 2.424 48 D HA 0.033 4.472 4.640 -0.335 0.000 0.220 48 D C -0.435 175.910 176.300 0.076 0.000 1.150 48 D CA -0.033 54.019 54.000 0.086 0.000 0.831 48 D CB 0.490 41.329 40.800 0.065 0.000 0.981 48 D HN -0.140 nan 8.370 nan 0.000 0.500 49 V N 0.741 120.720 119.914 0.108 0.000 2.445 49 V HA 0.394 4.312 4.120 -0.335 0.000 0.283 49 V C -0.602 175.535 176.094 0.072 0.000 1.014 49 V CA -0.552 61.795 62.300 0.077 0.000 0.852 49 V CB 1.362 33.257 31.823 0.120 0.000 1.021 49 V HN 0.107 nan 8.190 nan 0.000 0.435 50 S N 5.871 121.584 115.700 0.021 0.000 2.599 50 S HA 0.739 5.008 4.470 -0.335 0.000 0.287 50 S C -2.961 171.606 174.600 -0.056 0.000 1.105 50 S CA -1.352 56.872 58.200 0.040 0.000 0.899 50 S CB 2.813 66.058 63.200 0.073 0.000 1.100 50 S HN 0.547 nan 8.310 nan 0.000 0.482 51 P HA 0.353 nan 4.420 nan 0.000 0.284 51 P C -0.999 176.316 177.300 0.024 0.000 1.253 51 P CA -0.474 62.583 63.100 -0.071 0.000 0.800 51 P CB 0.329 32.034 31.700 0.008 0.000 0.961 52 F N 1.223 121.205 119.950 0.054 0.000 2.518 52 F HA -0.008 4.322 4.527 -0.329 0.000 0.359 52 F C 1.943 177.746 175.800 0.005 0.000 1.118 52 F CA -0.288 57.747 58.000 0.060 0.000 1.287 52 F CB 0.311 39.322 39.000 0.018 0.000 1.132 52 F HN 0.307 nan 8.300 nan 0.000 0.587 53 D N 0.785 121.348 120.400 0.272 0.000 2.182 53 D HA -0.222 4.217 4.640 -0.335 0.000 0.201 53 D C 1.884 178.254 176.300 0.117 0.000 0.986 53 D CA 1.926 56.025 54.000 0.165 0.000 0.847 53 D CB -0.353 40.533 40.800 0.144 0.000 0.942 53 D HN 0.732 nan 8.370 nan 0.000 0.467 54 H N 0.027 119.131 119.070 0.056 0.000 2.457 54 H HA 0.043 4.404 4.556 -0.326 0.000 0.294 54 H C 1.544 176.904 175.328 0.054 0.000 1.064 54 H CA 1.791 57.824 56.048 -0.024 0.000 1.330 54 H CB -0.120 29.502 29.762 -0.233 0.000 1.395 54 H HN 0.031 nan 8.280 nan 0.000 0.541 55 S N 0.412 115.878 115.700 -0.391 0.000 2.559 55 S HA 0.126 4.395 4.470 -0.335 0.000 0.226 55 S C 0.817 175.396 174.600 -0.035 0.000 1.000 55 S CA -0.649 57.462 58.200 -0.148 0.000 0.948 55 S CB -0.059 63.072 63.200 -0.114 0.000 0.870 55 S HN 0.620 nan 8.310 nan 0.000 0.497 56 R N 1.338 121.830 120.500 -0.014 0.000 2.756 56 R HA 0.219 4.358 4.340 -0.335 0.000 0.264 56 R C -0.412 175.878 176.300 -0.017 0.000 1.026 56 R CA -0.337 55.762 56.100 -0.001 0.000 1.121 56 R CB 0.077 30.413 30.300 0.060 0.000 0.999 56 R HN 0.105 nan 8.270 nan 0.000 0.449 57 I N 2.684 123.217 120.570 -0.063 0.000 2.371 57 I HA 0.147 4.116 4.170 -0.335 0.000 0.290 57 I C 0.292 176.366 176.117 -0.073 0.000 1.028 57 I CA -0.420 60.836 61.300 -0.073 0.000 1.345 57 I CB 1.120 39.045 38.000 -0.126 0.000 1.407 57 I HN 0.653 nan 8.210 nan 0.000 0.501 58 K N 6.942 127.335 120.400 -0.012 0.000 2.213 58 K HA 0.520 4.639 4.320 -0.335 0.000 0.270 58 K C -0.425 176.194 176.600 0.031 0.000 1.002 58 K CA -0.694 55.605 56.287 0.020 0.000 0.868 58 K CB 1.691 34.235 32.500 0.074 0.000 1.093 58 K HN 0.415 nan 8.250 nan 0.000 0.454 59 L N 2.784 123.990 121.223 -0.028 0.000 2.473 59 L HA 0.086 4.225 4.340 -0.335 0.000 0.268 59 L C 0.625 177.569 176.870 0.122 0.000 1.215 59 L CA -0.168 54.640 54.840 -0.054 0.000 0.823 59 L CB 0.141 42.144 42.059 -0.093 0.000 1.099 59 L HN 0.626 nan 8.230 nan 0.000 0.483 60 H N 1.569 120.642 119.070 0.005 0.000 2.640 60 H HA 0.148 4.513 4.556 -0.319 0.000 0.220 60 H C -0.464 174.877 175.328 0.022 0.000 1.852 60 H CA -0.474 55.586 56.048 0.019 0.000 1.275 60 H CB 0.045 29.830 29.762 0.037 0.000 1.675 60 H HN 0.449 nan 8.280 nan 0.000 0.523 61 Q N 0.131 120.003 119.800 0.120 0.000 2.289 61 Q HA 0.183 4.322 4.340 -0.335 0.000 0.270 61 Q C 0.045 176.077 176.000 0.053 0.000 1.038 61 Q CA -0.838 55.011 55.803 0.075 0.000 0.812 61 Q CB 2.003 30.776 28.738 0.058 0.000 1.300 61 Q HN 0.351 nan 8.270 nan 0.000 0.427 62 E N 2.247 122.474 120.200 0.045 0.000 2.150 62 E HA -0.246 3.903 4.350 -0.335 0.000 0.193 62 E C 0.657 177.276 176.600 0.032 0.000 0.985 62 E CA 1.683 58.104 56.400 0.034 0.000 0.814 62 E CB 0.241 29.958 29.700 0.029 0.000 0.752 62 E HN 0.882 nan 8.360 nan 0.000 0.466 63 D N 0.701 121.122 120.400 0.035 0.000 2.156 63 D HA -0.188 4.251 4.640 -0.335 0.000 0.190 63 D C 0.269 176.587 176.300 0.030 0.000 0.998 63 D CA 1.340 55.361 54.000 0.035 0.000 0.842 63 D CB 0.136 40.963 40.800 0.045 0.000 0.974 63 D HN 0.047 nan 8.370 nan 0.000 0.447 64 N N -0.867 117.846 118.700 0.022 0.000 2.616 64 N HA 0.066 4.605 4.740 -0.335 0.000 0.281 64 N C -1.661 173.843 175.510 -0.009 0.000 1.145 64 N CA -0.384 52.677 53.050 0.017 0.000 0.919 64 N CB 1.380 39.877 38.487 0.017 0.000 1.509 64 N HN 0.088 nan 8.380 nan 0.000 0.537 65 D N 1.886 122.300 120.400 0.023 0.000 2.370 65 D HA 0.006 4.445 4.640 -0.335 0.000 0.230 65 D C -0.166 176.134 176.300 -0.001 0.000 1.143 65 D CA -0.057 53.948 54.000 0.008 0.000 0.834 65 D CB -0.551 40.277 40.800 0.046 0.000 0.944 65 D HN 0.381 nan 8.370 nan 0.000 0.504 66 Y N 0.808 121.036 120.300 -0.119 0.000 2.308 66 Y HA 0.521 4.889 4.550 -0.305 0.000 0.329 66 Y C -0.728 175.075 175.900 -0.163 0.000 1.111 66 Y CA -1.133 56.900 58.100 -0.111 0.000 1.179 66 Y CB 0.738 39.154 38.460 -0.073 0.000 1.201 66 Y HN 0.030 nan 8.280 nan 0.000 0.483 67 I N 5.870 125.755 120.570 -1.142 0.000 2.775 67 I HA 0.249 4.218 4.170 -0.335 0.000 0.295 67 I C -1.448 174.082 176.117 -0.979 0.000 1.287 67 I CA -0.793 60.000 61.300 -0.845 0.000 1.029 67 I CB 1.628 39.378 38.000 -0.416 0.000 1.282 67 I HN 0.654 nan 8.210 nan 0.000 0.426 68 N N 6.275 124.616 118.700 -0.598 0.000 2.549 68 N HA 0.514 5.053 4.740 -0.335 0.000 0.267 68 N C -1.194 174.199 175.510 -0.196 0.000 1.182 68 N CA 0.299 53.175 53.050 -0.290 0.000 1.019 68 N CB 0.393 38.840 38.487 -0.068 0.000 1.380 68 N HN 0.677 nan 8.380 nan 0.000 0.505 69 A N 1.676 124.377 122.820 -0.199 0.000 2.589 69 A HA 0.641 4.760 4.320 -0.335 0.000 0.296 69 A C -1.040 176.482 177.584 -0.103 0.000 1.062 69 A CA -0.647 51.306 52.037 -0.139 0.000 0.686 69 A CB 1.168 20.064 19.000 -0.175 0.000 1.282 69 A HN 0.359 nan 8.150 nan 0.000 0.404 70 S N 0.368 116.029 115.700 -0.065 0.000 2.542 70 S HA 0.643 4.912 4.470 -0.335 0.000 0.293 70 S C -1.032 173.559 174.600 -0.015 0.000 1.089 70 S CA -0.519 57.662 58.200 -0.032 0.000 0.961 70 S CB 1.607 64.799 63.200 -0.015 0.000 1.062 70 S HN 1.096 nan 8.310 nan 0.000 0.483 71 L N 3.771 124.989 121.223 -0.009 0.000 2.255 71 L HA 0.501 4.640 4.340 -0.335 0.000 0.289 71 L C -1.125 175.673 176.870 -0.120 0.000 1.046 71 L CA -0.281 54.531 54.840 -0.047 0.000 0.816 71 L CB 0.128 42.157 42.059 -0.050 0.000 1.197 71 L HN 0.512 nan 8.230 nan 0.000 0.427 72 I N 5.379 125.855 120.570 -0.157 0.000 2.287 72 I HA 0.245 4.214 4.170 -0.335 0.000 0.290 72 I C 0.229 176.025 176.117 -0.536 0.000 1.069 72 I CA -0.156 60.913 61.300 -0.386 0.000 1.237 72 I CB 0.373 38.378 38.000 0.007 0.000 1.418 72 I HN 0.625 nan 8.210 nan 0.000 0.481 73 K N 6.832 126.572 120.400 -1.100 0.000 2.300 73 K HA 0.370 4.489 4.320 -0.335 0.000 0.264 73 K C -0.458 175.893 176.600 -0.414 0.000 1.083 73 K CA -0.631 55.313 56.287 -0.572 0.000 0.958 73 K CB 0.630 32.916 32.500 -0.356 0.000 1.318 73 K HN 0.352 nan 8.250 nan 0.000 0.448 74 M N 3.733 123.233 119.600 -0.167 0.000 2.319 74 M HA 0.041 4.320 4.480 -0.335 0.000 0.343 74 M C 1.085 177.390 176.300 0.009 0.000 1.364 74 M CA 0.199 55.504 55.300 0.008 0.000 1.292 74 M CB 0.335 32.993 32.600 0.096 0.000 1.432 74 M HN 0.642 nan 8.290 nan 0.000 0.448 75 E N 2.971 123.198 120.200 0.046 0.000 2.023 75 E HA -0.240 3.909 4.350 -0.335 0.000 0.196 75 E C 1.452 178.070 176.600 0.031 0.000 1.003 75 E CA 1.886 58.308 56.400 0.037 0.000 0.809 75 E CB 0.158 29.899 29.700 0.069 0.000 0.755 75 E HN 0.761 nan 8.360 nan 0.000 0.449 76 E N -0.290 119.939 120.200 0.049 0.000 2.077 76 E HA -0.199 3.950 4.350 -0.335 0.000 0.193 76 E C 1.809 178.425 176.600 0.027 0.000 0.989 76 E CA 1.060 57.483 56.400 0.038 0.000 0.800 76 E CB -0.164 29.565 29.700 0.048 0.000 0.746 76 E HN 0.368 nan 8.360 nan 0.000 0.452 77 A N 0.207 123.047 122.820 0.032 0.000 2.167 77 A HA -0.078 4.041 4.320 -0.335 0.000 0.214 77 A C 0.688 178.267 177.584 -0.008 0.000 1.151 77 A CA 0.697 52.748 52.037 0.023 0.000 0.735 77 A CB -0.139 18.891 19.000 0.050 0.000 0.802 77 A HN 0.415 nan 8.150 nan 0.000 0.467 78 Q N -1.888 117.899 119.800 -0.021 0.000 2.460 78 Q HA -0.217 3.922 4.340 -0.335 0.000 0.311 78 Q C -0.137 175.807 176.000 -0.094 0.000 1.396 78 Q CA 1.060 56.833 55.803 -0.049 0.000 0.838 78 Q CB -1.305 27.411 28.738 -0.037 0.000 1.140 78 Q HN 0.718 nan 8.270 nan 0.000 0.415 79 R N -0.463 119.954 120.500 -0.138 0.000 2.668 79 R HA 0.648 4.787 4.340 -0.335 0.000 0.272 79 R C -1.593 174.471 176.300 -0.394 0.000 1.019 79 R CA -0.348 55.583 56.100 -0.283 0.000 0.894 79 R CB 2.081 32.184 30.300 -0.328 0.000 1.228 79 R HN 0.047 nan 8.270 nan 0.000 0.460 80 S N 2.139 117.532 115.700 -0.512 0.000 2.521 80 S HA 0.630 4.899 4.470 -0.335 0.000 0.295 80 S C -1.694 172.579 174.600 -0.544 0.000 1.098 80 S CA -0.508 57.434 58.200 -0.430 0.000 0.999 80 S CB 0.857 63.913 63.200 -0.240 0.000 1.034 80 S HN 0.430 nan 8.310 nan 0.000 0.483 81 Y N 0.885 121.135 120.300 -0.084 0.000 2.536 81 Y HA 0.632 4.967 4.550 -0.359 0.000 0.347 81 Y C -0.170 175.693 175.900 -0.062 0.000 1.000 81 Y CA -1.074 57.002 58.100 -0.040 0.000 1.051 81 Y CB 1.048 39.516 38.460 0.013 0.000 1.259 81 Y HN 0.446 nan 8.280 nan 0.000 0.468 82 I N 4.024 124.657 120.570 0.104 0.000 2.390 82 I HA 0.278 4.247 4.170 -0.335 0.000 0.283 82 I C -1.113 175.022 176.117 0.030 0.000 1.016 82 I CA -0.386 60.923 61.300 0.015 0.000 1.151 82 I CB 0.743 38.705 38.000 -0.064 0.000 1.293 82 I HN 0.359 nan 8.210 nan 0.000 0.458 83 L N 5.709 126.948 121.223 0.028 0.000 2.275 83 L HA 0.521 4.660 4.340 -0.335 0.000 0.288 83 L C 0.189 177.056 176.870 -0.006 0.000 1.046 83 L CA -0.030 54.822 54.840 0.021 0.000 0.805 83 L CB 1.498 43.566 42.059 0.013 0.000 1.193 83 L HN 0.520 nan 8.230 nan 0.000 0.426 84 T N 1.764 116.328 114.554 0.016 0.000 2.864 84 T HA 0.382 4.531 4.350 -0.335 0.000 0.289 84 T C -0.712 173.995 174.700 0.012 0.000 1.082 84 T CA -0.585 61.506 62.100 -0.015 0.000 1.009 84 T CB 1.979 70.820 68.868 -0.045 0.000 1.234 84 T HN 0.696 nan 8.240 nan 0.000 0.526 85 Q N 0.805 120.586 119.800 -0.031 0.000 2.249 85 Q HA 0.598 4.737 4.340 -0.335 0.000 0.226 85 Q C 0.510 176.429 176.000 -0.137 0.000 0.983 85 Q CA -0.958 54.834 55.803 -0.018 0.000 0.930 85 Q CB 0.259 28.987 28.738 -0.017 0.000 1.193 85 Q HN 0.766 nan 8.270 nan 0.000 0.508 86 G N 2.135 110.885 108.800 -0.083 0.000 2.343 86 G HA2 0.250 4.009 3.960 -0.335 0.000 0.254 86 G HA3 0.250 4.009 3.960 -0.335 0.000 0.254 86 G C -2.182 172.533 174.900 -0.309 0.000 1.277 86 G CA -0.881 44.081 45.100 -0.231 0.000 0.909 86 G HN 0.534 nan 8.290 nan 0.000 0.502 87 P HA 0.034 nan 4.420 nan 0.000 0.269 87 P C 0.059 177.253 177.300 -0.176 0.000 1.211 87 P CA 0.046 62.925 63.100 -0.370 0.000 0.781 87 P CB 1.071 32.410 31.700 -0.602 0.000 0.877 88 L N 3.039 124.193 121.223 -0.115 0.000 2.375 88 L HA 0.293 4.432 4.340 -0.335 0.000 0.268 88 L C -1.175 175.674 176.870 -0.035 0.000 1.058 88 L CA -2.228 52.573 54.840 -0.065 0.000 0.803 88 L CB 0.934 42.964 42.059 -0.048 0.000 1.212 88 L HN 0.187 nan 8.230 nan 0.000 0.451 89 P HA -0.175 nan 4.420 nan 0.000 0.217 89 P C 0.618 177.923 177.300 0.008 0.000 1.151 89 P CA 1.296 64.401 63.100 0.010 0.000 0.849 89 P CB 0.007 31.709 31.700 0.004 0.000 0.787 90 N N -1.858 116.835 118.700 -0.012 0.000 2.336 90 N HA -0.009 4.530 4.740 -0.335 0.000 0.189 90 N C 0.590 176.019 175.510 -0.135 0.000 1.113 90 N CA 0.945 53.973 53.050 -0.036 0.000 0.858 90 N CB -0.815 37.673 38.487 0.001 0.000 0.970 90 N HN 0.174 nan 8.380 nan 0.000 0.471 91 T N -4.101 110.389 114.554 -0.107 0.000 3.182 91 T HA 0.261 4.410 4.350 -0.335 0.000 0.277 91 T C 1.344 175.951 174.700 -0.154 0.000 1.013 91 T CA -0.376 61.638 62.100 -0.144 0.000 0.900 91 T CB -0.923 67.996 68.868 0.086 0.000 1.098 91 T HN 0.089 nan 8.240 nan 0.000 0.543 92 C N 1.319 120.540 119.300 -0.132 0.000 2.466 92 C HA 0.215 4.474 4.460 -0.335 0.000 0.278 92 C C 3.074 177.849 174.990 -0.359 0.000 1.288 92 C CA 0.924 59.856 59.018 -0.143 0.000 1.722 92 C CB -1.237 26.593 27.740 0.151 0.000 2.017 92 C HN 0.771 nan 8.230 nan 0.000 0.488 93 G N -0.549 108.052 108.800 -0.332 0.000 2.422 93 G HA2 -0.212 3.547 3.960 -0.335 0.000 0.218 93 G HA3 -0.212 3.547 3.960 -0.335 0.000 0.218 93 G C 1.135 175.971 174.900 -0.106 0.000 1.146 93 G CA 0.917 45.841 45.100 -0.293 0.000 0.769 93 G HN 0.745 nan 8.290 nan 0.000 0.547 94 H N -1.314 117.713 119.070 -0.072 0.000 2.357 94 H HA -0.019 4.330 4.556 -0.345 0.000 0.301 94 H C 2.218 177.458 175.328 -0.146 0.000 1.082 94 H CA 0.999 56.996 56.048 -0.085 0.000 1.342 94 H CB -0.147 29.567 29.762 -0.080 0.000 1.389 94 H HN 0.356 nan 8.280 nan 0.000 0.511 95 F N 0.432 120.243 119.950 -0.231 0.000 2.095 95 F HA -0.269 4.168 4.527 -0.149 0.000 0.298 95 F C 1.538 177.044 175.800 -0.490 0.000 1.104 95 F CA 1.525 59.244 58.000 -0.468 0.000 1.232 95 F CB -0.380 38.174 39.000 -0.744 0.000 0.987 95 F HN 0.129 nan 8.300 nan 0.000 0.475 96 W N 0.670 121.904 121.300 -0.110 0.000 2.518 96 W HA -0.014 4.505 4.660 -0.236 0.000 0.273 96 W C 2.493 178.964 176.519 -0.080 0.000 1.247 96 W CA 0.890 58.162 57.345 -0.122 0.000 1.288 96 W CB -0.400 28.983 29.460 -0.128 0.000 1.107 96 W HN 0.141 nan 8.180 nan 0.000 0.586 97 E N 0.889 121.138 120.200 0.082 0.000 2.106 97 E HA -0.274 3.875 4.350 -0.335 0.000 0.192 97 E C 2.128 178.729 176.600 0.001 0.000 0.984 97 E CA 1.524 57.970 56.400 0.077 0.000 0.806 97 E CB -0.306 29.422 29.700 0.046 0.000 0.750 97 E HN 0.318 nan 8.360 nan 0.000 0.458 98 M N 0.268 119.780 119.600 -0.146 0.000 2.132 98 M HA -0.117 4.162 4.480 -0.335 0.000 0.263 98 M C 1.988 178.153 176.300 -0.225 0.000 1.065 98 M CA 1.157 56.314 55.300 -0.239 0.000 1.122 98 M CB 0.097 32.497 32.600 -0.334 0.000 1.365 98 M HN 0.069 nan 8.290 nan 0.000 0.411 99 V N 0.344 120.099 119.914 -0.264 0.000 2.287 99 V HA -0.312 3.607 4.120 -0.335 0.000 0.248 99 V C 2.181 178.269 176.094 -0.010 0.000 1.053 99 V CA 2.280 64.480 62.300 -0.167 0.000 1.027 99 V CB -1.079 30.703 31.823 -0.068 0.000 0.646 99 V HN 0.765 nan 8.190 nan 0.000 0.447 100 W N 1.236 122.525 121.300 -0.018 0.000 2.352 100 W HA -0.180 4.272 4.660 -0.346 0.000 0.322 100 W C 2.446 178.939 176.519 -0.043 0.000 1.208 100 W CA 2.170 59.518 57.345 0.005 0.000 1.286 100 W CB -0.383 29.094 29.460 0.029 0.000 1.167 100 W HN 0.358 nan 8.180 nan 0.000 0.469 101 E N -0.302 119.956 120.200 0.097 0.000 2.160 101 E HA -0.260 3.889 4.350 -0.335 0.000 0.195 101 E C 1.846 178.365 176.600 -0.135 0.000 0.991 101 E CA 1.121 57.481 56.400 -0.067 0.000 0.810 101 E CB -0.269 29.204 29.700 -0.378 0.000 0.742 101 E HN 0.249 nan 8.360 nan 0.000 0.466 102 Q N 0.158 119.865 119.800 -0.155 0.000 2.360 102 Q HA 0.058 4.197 4.340 -0.335 0.000 0.202 102 Q C 0.010 175.933 176.000 -0.128 0.000 0.915 102 Q CA 0.173 55.900 55.803 -0.127 0.000 0.943 102 Q CB 0.379 29.032 28.738 -0.142 0.000 1.064 102 Q HN 0.230 nan 8.270 nan 0.000 0.511 103 K N 0.156 120.443 120.400 -0.190 0.000 3.020 103 K HA -0.130 3.989 4.320 -0.335 0.000 0.266 103 K C -0.371 176.153 176.600 -0.128 0.000 1.067 103 K CA 0.412 56.573 56.287 -0.210 0.000 0.780 103 K CB -1.908 30.501 32.500 -0.151 0.000 1.220 103 K HN 0.091 nan 8.250 nan 0.000 0.483 104 S N 0.482 116.111 115.700 -0.117 0.000 2.568 104 S HA 0.061 4.330 4.470 -0.335 0.000 0.282 104 S C 1.320 175.871 174.600 -0.081 0.000 1.338 104 S CA -0.500 57.653 58.200 -0.079 0.000 1.045 104 S CB 1.487 64.636 63.200 -0.085 0.000 0.873 104 S HN 0.262 nan 8.310 nan 0.000 0.516 105 R N 1.164 121.595 120.500 -0.114 0.000 2.195 105 R HA 0.211 4.350 4.340 -0.335 0.000 0.197 105 R C 0.666 176.941 176.300 -0.041 0.000 0.990 105 R CA 0.584 56.551 56.100 -0.223 0.000 1.048 105 R CB -0.076 29.811 30.300 -0.688 0.000 0.997 105 R HN 0.737 nan 8.270 nan 0.000 0.502 106 G N -0.228 108.597 108.800 0.041 0.000 2.574 106 G HA2 0.536 4.295 3.960 -0.335 0.000 0.299 106 G HA3 0.536 4.295 3.960 -0.335 0.000 0.299 106 G C -1.687 173.342 174.900 0.214 0.000 1.298 106 G CA -0.349 44.868 45.100 0.195 0.000 0.952 106 G HN -0.048 nan 8.290 nan 0.000 0.477 107 V N 0.616 120.733 119.914 0.338 0.000 2.483 107 V HA 0.452 4.371 4.120 -0.335 0.000 0.297 107 V C -0.490 175.761 176.094 0.261 0.000 1.027 107 V CA -0.681 61.818 62.300 0.332 0.000 0.855 107 V CB 1.751 33.901 31.823 0.545 0.000 0.995 107 V HN 0.557 nan 8.190 nan 0.000 0.424 108 V N 6.087 126.050 119.914 0.082 0.000 2.311 108 V HA 0.433 4.352 4.120 -0.335 0.000 0.275 108 V C -0.002 175.935 176.094 -0.262 0.000 1.022 108 V CA -0.241 62.015 62.300 -0.074 0.000 0.830 108 V CB 1.383 33.012 31.823 -0.324 0.000 1.012 108 V HN 0.900 nan 8.190 nan 0.000 0.452 109 M N 5.803 125.214 119.600 -0.315 0.000 2.113 109 M HA 0.479 4.758 4.480 -0.335 0.000 0.352 109 M C -0.247 175.910 176.300 -0.238 0.000 1.170 109 M CA -0.315 54.661 55.300 -0.540 0.000 1.053 109 M CB 0.871 33.105 32.600 -0.609 0.000 1.601 109 M HN 0.562 nan 8.290 nan 0.000 0.459 110 L N 4.512 125.541 121.223 -0.324 0.000 2.965 110 L HA 0.333 4.472 4.340 -0.335 0.000 0.254 110 L C -0.433 176.340 176.870 -0.162 0.000 1.220 110 L CA -0.418 54.284 54.840 -0.230 0.000 1.023 110 L CB -0.773 40.963 42.059 -0.540 0.000 1.355 110 L HN 0.725 nan 8.230 nan 0.000 0.545 111 N N -1.161 117.528 118.700 -0.018 0.000 2.774 111 N HA 0.579 5.118 4.740 -0.335 0.000 0.264 111 N C -0.777 174.910 175.510 0.296 0.000 1.415 111 N CA -1.040 52.056 53.050 0.076 0.000 0.815 111 N CB 1.367 39.861 38.487 0.011 0.000 1.514 111 N HN -0.101 nan 8.380 nan 0.000 0.523 112 R N -0.121 120.533 120.500 0.258 0.000 2.732 112 R HA 0.435 4.574 4.340 -0.335 0.000 0.278 112 R C 0.448 176.898 176.300 0.250 0.000 0.976 112 R CA -1.021 55.270 56.100 0.318 0.000 0.963 112 R CB 1.814 32.248 30.300 0.224 0.000 1.150 112 R HN 0.380 nan 8.270 nan 0.000 0.478 113 V N 1.376 121.446 119.914 0.260 0.000 2.332 113 V HA -0.170 3.749 4.120 -0.335 0.000 0.248 113 V C 0.968 177.138 176.094 0.126 0.000 1.055 113 V CA 1.654 64.061 62.300 0.179 0.000 1.038 113 V CB -0.207 31.684 31.823 0.114 0.000 0.651 113 V HN 0.631 nan 8.190 nan 0.000 0.450 114 M N -0.136 119.535 119.600 0.118 0.000 2.311 114 M HA 0.486 4.765 4.480 -0.335 0.000 0.325 114 M C -1.170 175.190 176.300 0.101 0.000 1.061 114 M CA -0.043 55.313 55.300 0.093 0.000 0.957 114 M CB 1.796 34.437 32.600 0.069 0.000 1.646 114 M HN 0.131 nan 8.290 nan 0.000 0.434 115 E N 3.597 123.855 120.200 0.097 0.000 2.321 115 E HA 0.310 4.459 4.350 -0.335 0.000 0.278 115 E C -1.176 175.478 176.600 0.089 0.000 0.902 115 E CA -0.874 55.585 56.400 0.098 0.000 0.758 115 E CB 1.870 31.636 29.700 0.110 0.000 1.213 115 E HN 0.708 nan 8.360 nan 0.000 0.426 116 K N 0.982 121.429 120.400 0.079 0.000 3.077 116 K HA -0.276 3.843 4.320 -0.335 0.000 0.264 116 K C 0.682 177.317 176.600 0.059 0.000 1.008 116 K CA 0.620 56.947 56.287 0.067 0.000 0.740 116 K CB -1.561 30.983 32.500 0.073 0.000 1.273 116 K HN 1.100 nan 8.250 nan 0.000 0.477 117 G N -0.223 108.610 108.800 0.055 0.000 2.200 117 G HA2 -0.392 3.367 3.960 -0.335 0.000 0.268 117 G HA3 -0.392 3.367 3.960 -0.335 0.000 0.268 117 G C -0.019 174.911 174.900 0.050 0.000 0.986 117 G CA 0.845 45.973 45.100 0.047 0.000 0.677 117 G HN 0.598 nan 8.290 nan 0.000 0.532 118 S N -0.678 115.059 115.700 0.062 0.000 2.482 118 S HA 0.694 4.963 4.470 -0.335 0.000 0.303 118 S C 0.367 175.011 174.600 0.072 0.000 1.091 118 S CA -0.907 57.332 58.200 0.066 0.000 1.057 118 S CB 0.837 64.085 63.200 0.080 0.000 1.031 118 S HN 0.494 nan 8.310 nan 0.000 0.485 119 L N 5.255 126.512 121.223 0.058 0.000 2.477 119 L HA 0.260 4.399 4.340 -0.335 0.000 0.272 119 L C 0.999 177.910 176.870 0.069 0.000 1.157 119 L CA -0.184 54.689 54.840 0.056 0.000 0.889 119 L CB 0.393 42.472 42.059 0.033 0.000 1.158 119 L HN 0.658 nan 8.230 nan 0.000 0.473 120 K N 1.938 122.393 120.400 0.091 0.000 2.355 120 K HA 0.228 4.347 4.320 -0.335 0.000 0.198 120 K C -0.275 176.381 176.600 0.094 0.000 1.039 120 K CA 0.183 56.538 56.287 0.113 0.000 1.075 120 K CB 0.573 33.157 32.500 0.140 0.000 0.870 120 K HN 0.615 nan 8.250 nan 0.000 0.540 121 C N 0.135 119.487 119.300 0.086 0.000 3.279 121 C HA 0.620 4.879 4.460 -0.335 0.000 0.386 121 C C -0.912 174.132 174.990 0.091 0.000 1.081 121 C CA -0.980 58.093 59.018 0.090 0.000 1.192 121 C CB 0.696 28.551 27.740 0.191 0.000 1.552 121 C HN 0.449 nan 8.230 nan 0.000 0.559 122 A N 3.183 126.045 122.820 0.071 0.000 2.332 122 A HA 0.556 4.675 4.320 -0.335 0.000 0.258 122 A C 0.079 177.720 177.584 0.095 0.000 1.087 122 A CA 0.067 52.142 52.037 0.063 0.000 0.802 122 A CB 0.297 19.325 19.000 0.046 0.000 1.042 122 A HN 1.020 nan 8.150 nan 0.000 0.489 123 Q N 1.116 120.893 119.800 -0.038 0.000 2.534 123 Q HA 0.231 4.370 4.340 -0.335 0.000 0.223 123 Q C -0.167 175.763 176.000 -0.117 0.000 1.239 123 Q CA 0.300 55.941 55.803 -0.270 0.000 0.936 123 Q CB -0.587 27.953 28.738 -0.329 0.000 1.457 123 Q HN 0.712 nan 8.270 nan 0.000 0.547 124 Y N 1.180 121.506 120.300 0.044 0.000 2.490 124 Y HA 0.296 4.670 4.550 -0.293 0.000 0.281 124 Y C -0.593 175.657 175.900 0.584 0.000 1.174 124 Y CA -1.071 57.194 58.100 0.275 0.000 1.295 124 Y CB -0.332 38.151 38.460 0.039 0.000 1.062 124 Y HN 0.396 nan 8.280 nan 0.000 0.522 125 W N 0.646 121.882 121.300 -0.106 0.000 2.936 125 W HA 0.741 5.200 4.660 -0.334 0.000 0.338 125 W C -3.195 173.281 176.519 -0.072 0.000 1.121 125 W CA -3.267 54.048 57.345 -0.051 0.000 1.209 125 W CB 0.934 30.227 29.460 -0.278 0.000 1.420 125 W HN -0.313 nan 8.180 nan 0.000 0.516 126 P HA 0.028 nan 4.420 nan 0.000 0.271 126 P C -0.266 176.967 177.300 -0.112 0.000 1.216 126 P CA 0.486 63.511 63.100 -0.126 0.000 0.771 126 P CB 1.719 33.388 31.700 -0.051 0.000 0.864 127 Q N 1.263 120.953 119.800 -0.183 0.000 2.402 127 Q HA 0.076 4.215 4.340 -0.335 0.000 0.206 127 Q C 0.184 176.178 176.000 -0.010 0.000 0.919 127 Q CA 0.799 56.552 55.803 -0.084 0.000 0.923 127 Q CB 0.303 28.952 28.738 -0.148 0.000 1.048 127 Q HN 0.486 nan 8.270 nan 0.000 0.515 128 K N 0.837 121.217 120.400 -0.033 0.000 2.426 128 K HA 0.104 4.223 4.320 -0.335 0.000 0.254 128 K C 0.271 176.859 176.600 -0.020 0.000 0.936 128 K CA -0.327 55.947 56.287 -0.020 0.000 0.801 128 K CB 1.577 34.056 32.500 -0.035 0.000 1.139 128 K HN -0.020 nan 8.250 nan 0.000 0.424 129 E N 2.498 122.693 120.200 -0.008 0.000 2.171 129 E HA -0.264 3.885 4.350 -0.335 0.000 0.197 129 E C 0.381 176.965 176.600 -0.027 0.000 0.997 129 E CA 1.782 58.174 56.400 -0.012 0.000 0.810 129 E CB -0.024 29.672 29.700 -0.006 0.000 0.738 129 E HN 0.620 nan 8.360 nan 0.000 0.467 130 E N 1.077 121.260 120.200 -0.029 0.000 2.274 130 E HA -0.025 4.124 4.350 -0.335 0.000 0.194 130 E C 0.408 176.979 176.600 -0.048 0.000 0.996 130 E CA 0.725 57.104 56.400 -0.035 0.000 0.840 130 E CB 0.035 29.716 29.700 -0.031 0.000 0.772 130 E HN 0.036 nan 8.360 nan 0.000 0.491 131 K N 2.849 123.216 120.400 -0.056 0.000 2.385 131 K HA 0.091 4.210 4.320 -0.335 0.000 0.229 131 K C -0.088 176.458 176.600 -0.090 0.000 1.089 131 K CA -0.187 56.056 56.287 -0.075 0.000 1.060 131 K CB 0.263 32.715 32.500 -0.081 0.000 1.698 131 K HN 0.223 nan 8.250 nan 0.000 0.469 132 E N 2.417 122.562 120.200 -0.092 0.000 2.371 132 E HA 0.175 4.324 4.350 -0.335 0.000 0.257 132 E C -0.462 176.039 176.600 -0.165 0.000 1.134 132 E CA -0.203 56.131 56.400 -0.109 0.000 0.919 132 E CB 0.925 30.568 29.700 -0.095 0.000 1.025 132 E HN 0.208 nan 8.360 nan 0.000 0.438 133 M N 1.881 121.353 119.600 -0.213 0.000 2.268 133 M HA 0.458 4.737 4.480 -0.335 0.000 0.344 133 M C -0.324 175.671 176.300 -0.509 0.000 1.106 133 M CA -0.573 54.488 55.300 -0.397 0.000 1.010 133 M CB 1.435 33.763 32.600 -0.453 0.000 1.649 133 M HN 0.368 nan 8.290 nan 0.000 0.443 134 I N 3.062 123.292 120.570 -0.568 0.000 2.418 134 I HA 0.357 4.326 4.170 -0.335 0.000 0.287 134 I C -1.303 174.501 176.117 -0.521 0.000 1.008 134 I CA -0.467 60.585 61.300 -0.414 0.000 1.104 134 I CB 1.426 39.301 38.000 -0.207 0.000 1.264 134 I HN 0.576 nan 8.210 nan 0.000 0.438 135 F N 5.204 125.145 119.950 -0.015 0.000 2.303 135 F HA 0.306 4.647 4.527 -0.310 0.000 0.368 135 F C 1.476 177.271 175.800 -0.009 0.000 1.105 135 F CA -0.454 57.549 58.000 0.005 0.000 1.153 135 F CB 0.555 39.586 39.000 0.053 0.000 1.362 135 F HN 0.510 nan 8.300 nan 0.000 0.511 136 E N 1.332 121.579 120.200 0.077 0.000 2.118 136 E HA -0.233 3.916 4.350 -0.335 0.000 0.195 136 E C 1.707 178.348 176.600 0.068 0.000 0.992 136 E CA 1.560 57.987 56.400 0.046 0.000 0.804 136 E CB 0.002 29.710 29.700 0.013 0.000 0.741 136 E HN 0.705 nan 8.360 nan 0.000 0.458 137 D N 0.175 120.629 120.400 0.090 0.000 2.144 137 D HA -0.141 4.298 4.640 -0.335 0.000 0.199 137 D C 1.774 178.129 176.300 0.091 0.000 0.984 137 D CA 1.818 55.866 54.000 0.080 0.000 0.834 137 D CB -0.516 40.322 40.800 0.063 0.000 0.955 137 D HN 0.225 nan 8.370 nan 0.000 0.465 138 T N -3.694 110.928 114.554 0.113 0.000 3.129 138 T HA 0.132 4.281 4.350 -0.335 0.000 0.267 138 T C 0.519 175.251 174.700 0.054 0.000 1.018 138 T CA -0.137 62.018 62.100 0.091 0.000 0.903 138 T CB -0.928 68.000 68.868 0.099 0.000 1.067 138 T HN 0.306 nan 8.240 nan 0.000 0.549 139 N N 0.803 119.538 118.700 0.058 0.000 2.725 139 N HA -0.125 4.414 4.740 -0.335 0.000 0.251 139 N C -0.980 174.517 175.510 -0.020 0.000 1.031 139 N CA 0.122 53.178 53.050 0.010 0.000 0.720 139 N CB -0.895 37.575 38.487 -0.027 0.000 0.930 139 N HN 0.577 nan 8.380 nan 0.000 0.543 140 L N 0.223 121.488 121.223 0.070 0.000 2.323 140 L HA 0.543 4.682 4.340 -0.335 0.000 0.265 140 L C -0.030 176.906 176.870 0.110 0.000 1.012 140 L CA -0.786 54.086 54.840 0.053 0.000 0.820 140 L CB 2.135 44.264 42.059 0.117 0.000 1.334 140 L HN 0.034 nan 8.230 nan 0.000 0.427 141 K N 1.905 122.313 120.400 0.013 0.000 2.378 141 K HA 0.662 4.781 4.320 -0.335 0.000 0.252 141 K C -1.971 174.593 176.600 -0.059 0.000 0.931 141 K CA -0.658 55.609 56.287 -0.034 0.000 0.794 141 K CB 2.352 34.810 32.500 -0.069 0.000 1.181 141 K HN 0.384 nan 8.250 nan 0.000 0.425 142 L N 2.587 123.754 121.223 -0.092 0.000 2.385 142 L HA 0.538 4.677 4.340 -0.335 0.000 0.273 142 L C -1.451 175.347 176.870 -0.120 0.000 0.990 142 L CA 0.107 54.850 54.840 -0.163 0.000 0.821 142 L CB 2.319 44.232 42.059 -0.242 0.000 1.279 142 L HN 0.675 nan 8.230 nan 0.000 0.412 143 T N 5.052 119.546 114.554 -0.100 0.000 2.886 143 T HA 0.480 4.629 4.350 -0.335 0.000 0.292 143 T C -1.155 173.524 174.700 -0.034 0.000 1.012 143 T CA -0.385 61.679 62.100 -0.060 0.000 0.982 143 T CB 1.575 70.414 68.868 -0.048 0.000 1.018 143 T HN 0.506 nan 8.240 nan 0.000 0.451 144 L N 4.774 125.993 121.223 -0.007 0.000 2.278 144 L HA 0.401 4.540 4.340 -0.335 0.000 0.287 144 L C 0.541 177.417 176.870 0.010 0.000 1.072 144 L CA -0.144 54.711 54.840 0.025 0.000 0.819 144 L CB -0.120 41.978 42.059 0.064 0.000 1.176 144 L HN 0.597 nan 8.230 nan 0.000 0.435 145 I N 2.343 122.917 120.570 0.007 0.000 2.628 145 I HA 0.142 4.111 4.170 -0.335 0.000 0.255 145 I C 0.906 177.026 176.117 0.005 0.000 1.119 145 I CA 1.075 62.376 61.300 0.002 0.000 1.448 145 I CB -0.918 37.082 38.000 -0.001 0.000 1.133 145 I HN 0.798 nan 8.210 nan 0.000 0.438 146 S N 0.572 116.277 115.700 0.009 0.000 2.661 146 S HA 0.614 4.883 4.470 -0.335 0.000 0.268 146 S C -1.048 173.558 174.600 0.011 0.000 1.162 146 S CA -0.834 57.371 58.200 0.008 0.000 0.817 146 S CB 2.704 65.903 63.200 -0.001 0.000 1.141 146 S HN 0.330 nan 8.310 nan 0.000 0.477 147 E N -0.096 120.107 120.200 0.007 0.000 2.380 147 E HA 0.500 4.649 4.350 -0.335 0.000 0.281 147 E C -2.356 174.235 176.600 -0.014 0.000 0.999 147 E CA -0.723 55.679 56.400 0.004 0.000 0.800 147 E CB 1.721 31.447 29.700 0.042 0.000 1.228 147 E HN 0.441 nan 8.360 nan 0.000 0.436 148 D N 3.513 123.892 120.400 -0.035 0.000 2.461 148 D HA 0.337 4.776 4.640 -0.335 0.000 0.240 148 D C -0.815 175.425 176.300 -0.100 0.000 1.094 148 D CA -0.482 53.484 54.000 -0.056 0.000 0.868 148 D CB 0.733 41.503 40.800 -0.050 0.000 1.062 148 D HN 0.510 nan 8.370 nan 0.000 0.530 149 I N 4.008 124.519 120.570 -0.099 0.000 2.352 149 I HA 0.172 4.141 4.170 -0.335 0.000 0.290 149 I C 0.982 176.968 176.117 -0.218 0.000 1.036 149 I CA -0.446 60.769 61.300 -0.141 0.000 1.336 149 I CB 0.732 38.685 38.000 -0.079 0.000 1.407 149 I HN 0.007 nan 8.210 nan 0.000 0.497 150 K N 3.225 123.392 120.400 -0.388 0.000 2.380 150 K HA 0.390 4.509 4.320 -0.335 0.000 0.243 150 K C 1.156 177.571 176.600 -0.307 0.000 1.071 150 K CA -0.427 55.590 56.287 -0.451 0.000 0.942 150 K CB 1.108 33.028 32.500 -0.967 0.000 1.324 150 K HN 0.576 nan 8.250 nan 0.000 0.517 151 S N -0.383 115.212 115.700 -0.175 0.000 2.368 151 S HA -0.170 4.099 4.470 -0.335 0.000 0.224 151 S C 1.611 176.246 174.600 0.059 0.000 1.029 151 S CA 1.390 59.590 58.200 -0.000 0.000 0.988 151 S CB -0.500 62.777 63.200 0.129 0.000 0.838 151 S HN 0.685 nan 8.310 nan 0.000 0.462 152 Y N 0.015 120.241 120.300 -0.122 0.000 2.641 152 Y HA 0.631 4.980 4.550 -0.335 0.000 0.248 152 Y C -0.056 175.766 175.900 -0.130 0.000 1.170 152 Y CA -1.707 56.326 58.100 -0.111 0.000 1.201 152 Y CB -0.128 38.266 38.460 -0.109 0.000 1.232 152 Y HN 0.385 nan 8.280 nan 0.000 0.537 153 Y N -2.087 117.896 120.300 -0.529 0.000 2.641 153 Y HA 0.764 5.114 4.550 -0.334 0.000 0.333 153 Y C -1.582 174.185 175.900 -0.222 0.000 1.174 153 Y CA -1.688 56.159 58.100 -0.421 0.000 1.057 153 Y CB 1.095 39.258 38.460 -0.495 0.000 1.322 153 Y HN -0.083 nan 8.280 nan 0.000 0.457 154 T N 2.525 117.101 114.554 0.038 0.000 2.886 154 T HA 0.622 4.771 4.350 -0.335 0.000 0.292 154 T C -1.339 173.412 174.700 0.086 0.000 1.012 154 T CA -0.769 61.322 62.100 -0.014 0.000 0.982 154 T CB 1.807 70.671 68.868 -0.008 0.000 1.018 154 T HN 0.621 nan 8.240 nan 0.000 0.451 155 V N 4.022 123.938 119.914 0.003 0.000 2.398 155 V HA 0.536 4.455 4.120 -0.335 0.000 0.286 155 V C 0.110 176.124 176.094 -0.133 0.000 1.026 155 V CA -0.819 61.386 62.300 -0.158 0.000 0.868 155 V CB 1.296 33.012 31.823 -0.180 0.000 0.982 155 V HN 0.706 nan 8.190 nan 0.000 0.443 156 R N 3.217 123.633 120.500 -0.139 0.000 2.778 156 R HA 0.576 4.715 4.340 -0.335 0.000 0.277 156 R C -0.756 175.505 176.300 -0.065 0.000 0.977 156 R CA -0.780 55.294 56.100 -0.044 0.000 0.950 156 R CB 2.376 32.700 30.300 0.039 0.000 1.165 156 R HN 0.721 nan 8.270 nan 0.000 0.474 157 Q N 3.425 123.206 119.800 -0.031 0.000 2.368 157 Q HA 0.376 4.515 4.340 -0.335 0.000 0.263 157 Q C -1.334 174.662 176.000 -0.007 0.000 1.009 157 Q CA -0.401 55.386 55.803 -0.027 0.000 0.818 157 Q CB 0.851 29.575 28.738 -0.023 0.000 1.239 157 Q HN 0.498 nan 8.270 nan 0.000 0.464 158 L N 2.151 123.370 121.223 -0.006 0.000 2.313 158 L HA 0.613 4.752 4.340 -0.335 0.000 0.268 158 L C -0.357 176.499 176.870 -0.024 0.000 1.010 158 L CA -0.889 53.937 54.840 -0.024 0.000 0.814 158 L CB 1.928 43.950 42.059 -0.061 0.000 1.304 158 L HN 0.620 nan 8.230 nan 0.000 0.441 159 E N 1.753 121.929 120.200 -0.040 0.000 2.185 159 E HA 0.406 4.555 4.350 -0.335 0.000 0.261 159 E C -1.726 174.849 176.600 -0.041 0.000 0.879 159 E CA -0.814 55.578 56.400 -0.013 0.000 0.756 159 E CB 1.923 31.621 29.700 -0.004 0.000 1.152 159 E HN 0.374 nan 8.360 nan 0.000 0.416 160 L N 4.383 125.617 121.223 0.019 0.000 2.272 160 L HA 0.433 4.572 4.340 -0.335 0.000 0.289 160 L C -0.893 176.069 176.870 0.154 0.000 1.032 160 L CA -0.100 54.763 54.840 0.038 0.000 0.810 160 L CB 1.374 43.524 42.059 0.152 0.000 1.205 160 L HN 0.616 nan 8.230 nan 0.000 0.422 161 E N 4.000 124.204 120.200 0.008 0.000 2.176 161 E HA 0.212 4.361 4.350 -0.335 0.000 0.267 161 E C -1.035 175.395 176.600 -0.284 0.000 0.893 161 E CA -0.682 55.676 56.400 -0.070 0.000 0.761 161 E CB 1.091 30.760 29.700 -0.051 0.000 1.133 161 E HN 0.623 nan 8.360 nan 0.000 0.409 162 N N 5.792 124.116 118.700 -0.628 0.000 2.415 162 N HA 0.066 4.605 4.740 -0.335 0.000 0.246 162 N C 0.938 176.224 175.510 -0.374 0.000 1.078 162 N CA 0.039 52.620 53.050 -0.781 0.000 0.942 162 N CB 0.647 38.254 38.487 -1.466 0.000 1.140 162 N HN 0.674 nan 8.380 nan 0.000 0.501 163 L N 2.211 123.294 121.223 -0.232 0.000 2.191 163 L HA -0.154 3.985 4.340 -0.335 0.000 0.212 163 L C 1.887 178.688 176.870 -0.116 0.000 1.103 163 L CA 0.990 55.749 54.840 -0.135 0.000 0.769 163 L CB -0.391 41.614 42.059 -0.089 0.000 0.908 163 L HN 0.480 nan 8.230 nan 0.000 0.438 164 T N -1.258 113.212 114.554 -0.141 0.000 2.732 164 T HA -0.140 4.009 4.350 -0.335 0.000 0.261 164 T C 1.849 176.504 174.700 -0.074 0.000 1.040 164 T CA 1.951 63.995 62.100 -0.092 0.000 1.145 164 T CB -0.256 68.560 68.868 -0.086 0.000 0.866 164 T HN 0.512 nan 8.240 nan 0.000 0.427 165 T N -0.579 113.912 114.554 -0.104 0.000 3.129 165 T HA 0.141 4.290 4.350 -0.335 0.000 0.251 165 T C 0.905 175.593 174.700 -0.020 0.000 1.117 165 T CA 0.222 62.301 62.100 -0.035 0.000 1.034 165 T CB -0.275 68.605 68.868 0.020 0.000 0.968 165 T HN 0.506 nan 8.240 nan 0.000 0.526 166 Q N -0.202 119.562 119.800 -0.059 0.000 2.374 166 Q HA -0.172 3.967 4.340 -0.335 0.000 0.218 166 Q C -0.513 175.490 176.000 0.006 0.000 0.691 166 Q CA 1.151 56.937 55.803 -0.029 0.000 1.340 166 Q CB -1.759 26.978 28.738 -0.002 0.000 1.498 166 Q HN 0.738 nan 8.270 nan 0.000 0.739 167 E N 0.440 120.652 120.200 0.020 0.000 2.349 167 E HA 0.370 4.519 4.350 -0.335 0.000 0.265 167 E C -0.273 176.459 176.600 0.219 0.000 1.064 167 E CA 0.064 56.570 56.400 0.177 0.000 0.886 167 E CB 1.196 31.154 29.700 0.430 0.000 1.036 167 E HN -0.069 nan 8.360 nan 0.000 0.413 168 T N 2.178 116.901 114.554 0.282 0.000 2.863 168 T HA 0.509 4.658 4.350 -0.335 0.000 0.285 168 T C -0.626 174.236 174.700 0.269 0.000 1.009 168 T CA -0.679 61.569 62.100 0.247 0.000 0.989 168 T CB 0.901 69.841 68.868 0.120 0.000 1.004 168 T HN 0.289 nan 8.240 nan 0.000 0.455 169 R N 1.582 122.237 120.500 0.257 0.000 2.626 169 R HA 0.312 4.451 4.340 -0.335 0.000 0.274 169 R C -1.100 175.253 176.300 0.088 0.000 1.031 169 R CA -0.809 55.364 56.100 0.121 0.000 0.898 169 R CB 2.425 32.727 30.300 0.004 0.000 1.222 169 R HN 0.622 nan 8.270 nan 0.000 0.455 170 E N 4.263 124.488 120.200 0.041 0.000 2.167 170 E HA 0.223 4.372 4.350 -0.335 0.000 0.284 170 E C -0.611 176.003 176.600 0.023 0.000 1.016 170 E CA -0.491 55.925 56.400 0.028 0.000 0.817 170 E CB 0.756 30.466 29.700 0.016 0.000 1.080 170 E HN 0.292 nan 8.360 nan 0.000 0.397 171 I N 5.947 126.545 120.570 0.047 0.000 2.378 171 I HA 0.245 4.214 4.170 -0.335 0.000 0.291 171 I C 0.002 176.166 176.117 0.079 0.000 0.992 171 I CA -0.782 60.575 61.300 0.095 0.000 1.154 171 I CB 1.175 39.306 38.000 0.218 0.000 1.315 171 I HN 0.601 nan 8.210 nan 0.000 0.448 172 L N 5.937 127.201 121.223 0.069 0.000 2.305 172 L HA 0.329 4.468 4.340 -0.335 0.000 0.281 172 L C 0.307 177.183 176.870 0.009 0.000 1.085 172 L CA -0.276 54.538 54.840 -0.042 0.000 0.813 172 L CB 0.552 42.587 42.059 -0.040 0.000 1.157 172 L HN 0.520 nan 8.230 nan 0.000 0.436 173 H N 3.812 122.716 119.070 -0.277 0.000 2.504 173 H HA 0.350 4.697 4.556 -0.349 0.000 0.322 173 H C -1.404 173.709 175.328 -0.359 0.000 1.055 173 H CA -0.692 55.247 56.048 -0.182 0.000 1.231 173 H CB 1.068 30.720 29.762 -0.183 0.000 1.417 173 H HN 0.376 nan 8.280 nan 0.000 0.472 174 F N 4.331 124.161 119.950 -0.201 0.000 2.325 174 F HA 0.158 4.477 4.527 -0.348 0.000 0.369 174 F C 0.275 176.051 175.800 -0.041 0.000 1.095 174 F CA -0.549 57.400 58.000 -0.085 0.000 1.082 174 F CB 0.614 39.525 39.000 -0.148 0.000 1.289 174 F HN 0.548 nan 8.300 nan 0.000 0.462 175 H N 3.857 122.905 119.070 -0.036 0.000 2.623 175 H HA 0.201 4.561 4.556 -0.327 0.000 0.299 175 H C -1.187 174.197 175.328 0.093 0.000 1.052 175 H CA -0.774 55.216 56.048 -0.096 0.000 1.231 175 H CB 0.626 30.236 29.762 -0.253 0.000 1.389 175 H HN 0.674 nan 8.280 nan 0.000 0.469 176 Y N 5.065 125.394 120.300 0.047 0.000 2.486 176 Y HA -0.011 4.336 4.550 -0.338 0.000 0.348 176 Y C 1.170 177.040 175.900 -0.051 0.000 1.000 176 Y CA 0.017 57.989 58.100 -0.213 0.000 1.253 176 Y CB 0.804 38.962 38.460 -0.503 0.000 1.140 176 Y HN 0.713 nan 8.280 nan 0.000 0.526 177 T N -1.524 113.034 114.554 0.006 0.000 3.086 177 T HA -0.001 4.148 4.350 -0.335 0.000 0.250 177 T C 0.790 175.591 174.700 0.168 0.000 1.074 177 T CA 0.535 62.613 62.100 -0.036 0.000 0.988 177 T CB -0.200 68.512 68.868 -0.259 0.000 0.988 177 T HN 0.649 nan 8.240 nan 0.000 0.530 178 T N -2.361 112.408 114.554 0.358 0.000 3.380 178 T HA 0.265 4.414 4.350 -0.335 0.000 0.289 178 T C -0.666 174.263 174.700 0.382 0.000 1.012 178 T CA -0.791 61.498 62.100 0.316 0.000 0.944 178 T CB -0.342 68.674 68.868 0.246 0.000 1.172 178 T HN 0.368 nan 8.240 nan 0.000 0.502 179 W N 4.892 126.283 121.300 0.152 0.000 2.278 179 W HA 0.461 4.926 4.660 -0.325 0.000 0.317 179 W C -2.826 173.651 176.519 -0.070 0.000 1.030 179 W CA -3.326 53.963 57.345 -0.093 0.000 1.334 179 W CB 1.408 30.633 29.460 -0.391 0.000 1.215 179 W HN 0.108 nan 8.180 nan 0.000 0.405 180 P HA 0.003 nan 4.420 nan 0.000 0.274 180 P C -0.166 177.207 177.300 0.123 0.000 1.231 180 P CA -0.104 63.103 63.100 0.177 0.000 0.790 180 P CB 1.261 33.040 31.700 0.131 0.000 0.951 181 D N 1.153 121.597 120.400 0.073 0.000 2.488 181 D HA -0.009 4.430 4.640 -0.335 0.000 0.238 181 D C 0.436 176.820 176.300 0.140 0.000 1.138 181 D CA 0.326 54.327 54.000 0.001 0.000 0.873 181 D CB -0.428 40.454 40.800 0.137 0.000 1.183 181 D HN 0.311 nan 8.370 nan 0.000 0.458 182 F N -0.628 119.288 119.950 -0.056 0.000 2.973 182 F HA -0.236 4.094 4.527 -0.328 0.000 0.299 182 F C 1.201 176.992 175.800 -0.014 0.000 0.737 182 F CA 0.962 58.936 58.000 -0.043 0.000 1.151 182 F CB -1.571 37.407 39.000 -0.038 0.000 1.440 182 F HN 0.373 nan 8.300 nan 0.000 0.367 183 G N -0.594 108.283 108.800 0.128 0.000 2.828 183 G HA2 0.757 4.516 3.960 -0.335 0.000 0.244 183 G HA3 0.757 4.516 3.960 -0.335 0.000 0.244 183 G C -0.567 174.406 174.900 0.121 0.000 1.365 183 G CA -0.052 45.112 45.100 0.106 0.000 1.041 183 G HN 0.724 nan 8.290 nan 0.000 0.560 184 V N -3.600 116.223 119.914 -0.152 0.000 3.078 184 V HA 0.741 4.660 4.120 -0.335 0.000 0.311 184 V C -2.874 172.534 176.094 -1.142 0.000 1.138 184 V CA -2.457 59.437 62.300 -0.678 0.000 1.007 184 V CB 1.635 32.980 31.823 -0.797 0.000 1.045 184 V HN 0.538 nan 8.190 nan 0.000 0.432 185 P HA 0.147 nan 4.420 nan 0.000 0.269 185 P C 0.244 177.180 177.300 -0.607 0.000 1.211 185 P CA 0.236 62.559 63.100 -1.295 0.000 0.781 185 P CB 0.423 31.418 31.700 -1.176 0.000 0.877 186 E N -0.137 119.894 120.200 -0.282 0.000 2.204 186 E HA -0.058 4.091 4.350 -0.335 0.000 0.195 186 E C 0.440 176.995 176.600 -0.074 0.000 0.990 186 E CA 1.006 57.313 56.400 -0.154 0.000 0.821 186 E CB -0.180 29.442 29.700 -0.130 0.000 0.750 186 E HN 0.529 nan 8.360 nan 0.000 0.477 187 S N -3.186 112.509 115.700 -0.008 0.000 2.578 187 S HA 0.282 4.551 4.470 -0.335 0.000 0.272 187 S C -2.636 172.057 174.600 0.156 0.000 1.145 187 S CA -1.342 56.902 58.200 0.074 0.000 0.835 187 S CB 1.498 64.676 63.200 -0.037 0.000 1.104 187 S HN -0.311 nan 8.310 nan 0.000 0.458 188 P HA -0.016 nan 4.420 nan 0.000 0.215 188 P C 1.622 178.823 177.300 -0.165 0.000 1.153 188 P CA 2.305 65.270 63.100 -0.225 0.000 0.853 188 P CB -0.143 31.323 31.700 -0.390 0.000 0.788 189 A N -0.227 122.489 122.820 -0.173 0.000 1.930 189 A HA -0.160 3.959 4.320 -0.335 0.000 0.217 189 A C 2.316 179.868 177.584 -0.053 0.000 1.175 189 A CA 2.117 54.039 52.037 -0.192 0.000 0.627 189 A CB -1.497 17.491 19.000 -0.021 0.000 0.815 189 A HN 0.325 nan 8.150 nan 0.000 0.443 190 S N -0.889 114.792 115.700 -0.031 0.000 2.368 190 S HA -0.142 4.127 4.470 -0.335 0.000 0.224 190 S C 1.837 176.578 174.600 0.236 0.000 1.029 190 S CA 1.278 59.438 58.200 -0.065 0.000 0.988 190 S CB -0.774 62.183 63.200 -0.405 0.000 0.838 190 S HN 0.580 nan 8.310 nan 0.000 0.462 191 F N 2.656 122.690 119.950 0.140 0.000 2.113 191 F HA 0.132 4.455 4.527 -0.340 0.000 0.297 191 F C 1.942 177.881 175.800 0.232 0.000 1.103 191 F CA 1.133 59.288 58.000 0.258 0.000 1.248 191 F CB -0.427 38.660 39.000 0.147 0.000 0.999 191 F HN 0.108 nan 8.300 nan 0.000 0.475 192 L N 0.485 121.659 121.223 -0.081 0.000 2.083 192 L HA -0.251 3.888 4.340 -0.335 0.000 0.209 192 L C 2.477 179.267 176.870 -0.134 0.000 1.083 192 L CA 1.653 56.296 54.840 -0.328 0.000 0.752 192 L CB -0.974 40.513 42.059 -0.954 0.000 0.899 192 L HN 0.389 nan 8.230 nan 0.000 0.433 193 N N 0.165 118.862 118.700 -0.005 0.000 2.166 193 N HA -0.239 4.300 4.740 -0.335 0.000 0.186 193 N C 2.039 177.611 175.510 0.103 0.000 1.019 193 N CA 1.160 54.303 53.050 0.156 0.000 0.856 193 N CB 0.043 38.690 38.487 0.266 0.000 0.993 193 N HN 0.235 nan 8.380 nan 0.000 0.426 194 F N 1.620 121.518 119.950 -0.088 0.000 2.098 194 F HA -0.098 4.223 4.527 -0.344 0.000 0.294 194 F C 2.249 177.934 175.800 -0.192 0.000 1.107 194 F CA 0.682 58.517 58.000 -0.275 0.000 1.234 194 F CB -0.665 38.256 39.000 -0.132 0.000 1.002 194 F HN 0.006 nan 8.300 nan 0.000 0.472 195 L N 0.039 121.179 121.223 -0.139 0.000 1.990 195 L HA -0.231 3.908 4.340 -0.335 0.000 0.213 195 L C 2.024 178.729 176.870 -0.275 0.000 1.072 195 L CA 2.058 56.757 54.840 -0.234 0.000 0.755 195 L CB -1.448 40.342 42.059 -0.449 0.000 0.889 195 L HN 0.150 nan 8.230 nan 0.000 0.432 196 F N -0.064 119.728 119.950 -0.262 0.000 2.451 196 F HA -0.113 4.215 4.527 -0.331 0.000 0.299 196 F C 2.398 178.076 175.800 -0.203 0.000 1.101 196 F CA 1.365 59.251 58.000 -0.189 0.000 1.436 196 F CB -0.599 38.334 39.000 -0.111 0.000 1.074 196 F HN 0.170 nan 8.300 nan 0.000 0.553 197 K N 0.585 120.904 120.400 -0.135 0.000 2.057 197 K HA -0.071 4.048 4.320 -0.335 0.000 0.206 197 K C 1.881 178.296 176.600 -0.309 0.000 1.050 197 K CA 1.255 57.441 56.287 -0.167 0.000 0.935 197 K CB -0.616 31.721 32.500 -0.273 0.000 0.715 197 K HN 0.104 nan 8.250 nan 0.000 0.439 198 V N 1.157 120.674 119.914 -0.661 0.000 2.427 198 V HA -0.170 3.749 4.120 -0.335 0.000 0.248 198 V C 2.304 178.104 176.094 -0.490 0.000 1.051 198 V CA 1.883 63.594 62.300 -0.981 0.000 1.048 198 V CB -0.464 30.787 31.823 -0.955 0.000 0.666 198 V HN 0.294 nan 8.190 nan 0.000 0.456 199 R N 0.061 120.347 120.500 -0.357 0.000 2.075 199 R HA -0.139 4.000 4.340 -0.335 0.000 0.232 199 R C 2.264 178.480 176.300 -0.140 0.000 1.126 199 R CA 1.541 57.484 56.100 -0.261 0.000 0.963 199 R CB -0.307 29.765 30.300 -0.379 0.000 0.858 199 R HN 0.611 nan 8.270 nan 0.000 0.435 200 E N 0.584 120.727 120.200 -0.095 0.000 2.204 200 E HA -0.145 4.004 4.350 -0.335 0.000 0.195 200 E C 2.039 178.651 176.600 0.021 0.000 0.990 200 E CA 1.475 57.869 56.400 -0.010 0.000 0.821 200 E CB -0.011 29.704 29.700 0.025 0.000 0.750 200 E HN 0.365 nan 8.360 nan 0.000 0.477 201 S N -0.544 115.174 115.700 0.030 0.000 2.402 201 S HA -0.027 4.242 4.470 -0.335 0.000 0.229 201 S C 1.802 176.449 174.600 0.078 0.000 1.021 201 S CA 0.917 59.177 58.200 0.099 0.000 0.974 201 S CB 0.078 63.429 63.200 0.251 0.000 0.800 201 S HN 0.408 nan 8.310 nan 0.000 0.484 202 G N 0.071 108.897 108.800 0.043 0.000 2.201 202 G HA2 -0.258 3.501 3.960 -0.335 0.000 0.212 202 G HA3 -0.258 3.501 3.960 -0.335 0.000 0.212 202 G C 0.974 175.941 174.900 0.113 0.000 0.994 202 G CA 0.384 45.536 45.100 0.087 0.000 0.644 202 G HN 0.544 nan 8.290 nan 0.000 0.508 203 S N 0.089 115.804 115.700 0.025 0.000 2.419 203 S HA -0.006 4.263 4.470 -0.335 0.000 0.235 203 S C 2.020 176.621 174.600 0.001 0.000 1.019 203 S CA 1.381 59.572 58.200 -0.016 0.000 0.982 203 S CB -0.166 63.029 63.200 -0.008 0.000 0.789 203 S HN 0.517 nan 8.310 nan 0.000 0.490 204 L N 1.350 122.557 121.223 -0.026 0.000 2.592 204 L HA 0.152 4.291 4.340 -0.335 0.000 0.227 204 L C 0.407 177.251 176.870 -0.043 0.000 1.127 204 L CA -0.219 54.590 54.840 -0.052 0.000 0.884 204 L CB -0.294 41.715 42.059 -0.083 0.000 1.065 204 L HN 0.102 nan 8.230 nan 0.000 0.457 205 S N 1.625 117.338 115.700 0.022 0.000 2.568 205 S HA 0.052 4.321 4.470 -0.335 0.000 0.282 205 S C -1.203 173.375 174.600 -0.036 0.000 1.338 205 S CA -0.850 57.348 58.200 -0.004 0.000 1.045 205 S CB 0.499 63.710 63.200 0.017 0.000 0.873 205 S HN 0.127 nan 8.310 nan 0.000 0.516 206 P HA 0.002 nan 4.420 nan 0.000 0.233 206 P C 0.468 177.704 177.300 -0.107 0.000 1.167 206 P CA 0.706 63.754 63.100 -0.087 0.000 0.770 206 P CB 0.269 31.920 31.700 -0.081 0.000 0.837 207 E N -0.981 119.118 120.200 -0.169 0.000 2.435 207 E HA 0.002 4.151 4.350 -0.335 0.000 0.195 207 E C 0.257 176.669 176.600 -0.313 0.000 1.029 207 E CA 0.495 56.742 56.400 -0.255 0.000 0.865 207 E CB -0.408 29.091 29.700 -0.336 0.000 0.833 207 E HN 0.529 nan 8.360 nan 0.000 0.510 208 H N -1.909 117.123 119.070 -0.064 0.000 2.676 208 H HA 0.574 4.930 4.556 -0.335 0.000 0.352 208 H C 0.596 175.874 175.328 -0.085 0.000 1.193 208 H CA -0.632 55.373 56.048 -0.071 0.000 1.243 208 H CB 1.402 31.130 29.762 -0.057 0.000 1.751 208 H HN 0.102 nan 8.280 nan 0.000 0.567 209 G N 0.472 109.305 108.800 0.056 0.000 2.683 209 G HA2 0.190 3.949 3.960 -0.335 0.000 0.260 209 G HA3 0.190 3.949 3.960 -0.335 0.000 0.260 209 G C -2.361 172.516 174.900 -0.039 0.000 1.238 209 G CA -1.058 44.026 45.100 -0.026 0.000 0.934 209 G HN 0.363 nan 8.290 nan 0.000 0.534 210 P HA 0.134 nan 4.420 nan 0.000 0.268 210 P C 0.287 177.548 177.300 -0.065 0.000 1.204 210 P CA -0.401 62.639 63.100 -0.100 0.000 0.768 210 P CB 1.032 32.667 31.700 -0.108 0.000 0.842 211 V N 4.982 124.870 119.914 -0.043 0.000 2.872 211 V HA 0.030 3.949 4.120 -0.335 0.000 0.307 211 V C -0.201 175.913 176.094 0.034 0.000 1.072 211 V CA 0.071 62.381 62.300 0.017 0.000 1.148 211 V CB 0.736 32.605 31.823 0.077 0.000 0.954 211 V HN 0.164 nan 8.190 nan 0.000 0.490 212 V N 7.177 127.102 119.914 0.019 0.000 2.350 212 V HA 0.390 4.309 4.120 -0.335 0.000 0.276 212 V C -0.093 176.044 176.094 0.072 0.000 1.028 212 V CA -0.236 62.064 62.300 0.001 0.000 0.860 212 V CB 1.457 33.212 31.823 -0.114 0.000 0.990 212 V HN 0.705 nan 8.190 nan 0.000 0.453 213 V N 5.898 125.855 119.914 0.070 0.000 2.555 213 V HA 0.690 4.609 4.120 -0.335 0.000 0.302 213 V C -0.517 175.605 176.094 0.047 0.000 1.038 213 V CA -0.576 61.725 62.300 0.001 0.000 0.887 213 V CB 1.733 33.556 31.823 -0.001 0.000 0.991 213 V HN 1.169 nan 8.190 nan 0.000 0.434 214 H N 2.042 121.064 119.070 -0.081 0.000 3.042 214 H HA 0.807 5.147 4.556 -0.358 0.000 0.346 214 H C -0.365 174.884 175.328 -0.132 0.000 1.294 214 H CA -0.327 55.668 56.048 -0.088 0.000 1.141 214 H CB 1.268 30.998 29.762 -0.054 0.000 1.872 214 H HN 0.735 nan 8.280 nan 0.000 0.541 215 C N -0.053 119.219 119.300 -0.047 0.000 4.171 215 C HA 0.631 4.890 4.460 -0.335 0.000 0.169 215 C C 1.901 176.956 174.990 0.109 0.000 3.202 215 C CA 0.257 59.206 59.018 -0.115 0.000 1.826 215 C CB 0.844 28.414 27.740 -0.283 0.000 3.952 215 C HN 0.824 nan 8.230 nan 0.000 0.458 216 S N 0.042 115.764 115.700 0.037 0.000 2.427 216 S HA 0.263 4.532 4.470 -0.335 0.000 0.224 216 S C 1.708 176.447 174.600 0.231 0.000 1.047 216 S CA 1.271 59.557 58.200 0.144 0.000 0.953 216 S CB -0.456 62.843 63.200 0.166 0.000 0.824 216 S HN 0.995 nan 8.310 nan 0.000 0.502 217 A N -0.390 122.520 122.820 0.151 0.000 2.140 217 A HA 0.569 4.688 4.320 -0.335 0.000 0.209 217 A C 1.477 179.096 177.584 0.058 0.000 1.181 217 A CA 0.777 52.926 52.037 0.186 0.000 0.824 217 A CB -0.489 18.511 19.000 0.000 0.000 0.879 217 A HN 1.314 nan 8.150 nan 0.000 0.480 218 G N 0.007 108.805 108.800 -0.004 0.000 2.182 218 G HA2 -0.245 3.514 3.960 -0.335 0.000 0.248 218 G HA3 -0.245 3.514 3.960 -0.335 0.000 0.248 218 G C 0.583 175.450 174.900 -0.056 0.000 1.042 218 G CA 0.823 45.911 45.100 -0.020 0.000 0.775 218 G HN 1.381 nan 8.290 nan 0.000 0.501 219 I N -5.203 115.306 120.570 -0.101 0.000 4.881 219 I HA 0.429 4.398 4.170 -0.335 0.000 0.319 219 I C 1.903 177.941 176.117 -0.133 0.000 1.205 219 I CA 0.814 62.059 61.300 -0.091 0.000 1.368 219 I CB -0.424 37.536 38.000 -0.067 0.000 1.484 219 I HN 0.086 nan 8.210 nan 0.000 0.486 220 G N 1.933 110.597 108.800 -0.227 0.000 2.605 220 G HA2 -0.066 3.693 3.960 -0.335 0.000 0.215 220 G HA3 -0.066 3.693 3.960 -0.335 0.000 0.215 220 G C 1.620 176.321 174.900 -0.331 0.000 1.279 220 G CA 0.793 45.720 45.100 -0.287 0.000 0.831 220 G HN 0.233 nan 8.290 nan 0.000 0.560 221 R N 0.232 120.401 120.500 -0.552 0.000 2.092 221 R HA 0.035 4.174 4.340 -0.335 0.000 0.231 221 R C 3.051 178.997 176.300 -0.589 0.000 1.119 221 R CA 1.248 56.786 56.100 -0.935 0.000 0.970 221 R CB -0.261 29.110 30.300 -1.548 0.000 0.864 221 R HN 0.301 nan 8.270 nan 0.000 0.440 222 S N 0.010 115.488 115.700 -0.369 0.000 2.356 222 S HA -0.101 4.168 4.470 -0.335 0.000 0.223 222 S C 2.054 176.622 174.600 -0.053 0.000 1.032 222 S CA 1.345 59.442 58.200 -0.171 0.000 1.005 222 S CB -0.455 62.666 63.200 -0.131 0.000 0.867 222 S HN 0.611 nan 8.310 nan 0.000 0.449 223 G N 1.222 109.975 108.800 -0.079 0.000 2.442 223 G HA2 -0.203 3.556 3.960 -0.335 0.000 0.219 223 G HA3 -0.203 3.556 3.960 -0.335 0.000 0.219 223 G C 1.428 176.330 174.900 0.003 0.000 1.141 223 G CA 1.558 46.641 45.100 -0.029 0.000 0.763 223 G HN 0.499 nan 8.290 nan 0.000 0.554 224 T N 0.599 115.163 114.554 0.018 0.000 2.737 224 T HA -0.081 4.068 4.350 -0.335 0.000 0.265 224 T C 1.925 176.739 174.700 0.190 0.000 1.038 224 T CA 0.997 63.155 62.100 0.097 0.000 1.144 224 T CB -0.293 68.692 68.868 0.193 0.000 0.866 224 T HN 0.256 nan 8.240 nan 0.000 0.434 225 F N 1.573 121.625 119.950 0.169 0.000 2.126 225 F HA -0.191 4.137 4.527 -0.333 0.000 0.299 225 F C 2.283 178.169 175.800 0.143 0.000 1.096 225 F CA 0.917 59.138 58.000 0.368 0.000 1.255 225 F CB -0.615 38.538 39.000 0.256 0.000 0.997 225 F HN 0.173 nan 8.300 nan 0.000 0.479 226 C N -0.174 119.113 119.300 -0.021 0.000 2.475 226 C HA -0.028 4.231 4.460 -0.335 0.000 0.279 226 C C 2.590 177.407 174.990 -0.288 0.000 1.322 226 C CA 0.438 59.208 59.018 -0.413 0.000 1.734 226 C CB -1.327 26.067 27.740 -0.577 0.000 2.005 226 C HN 0.633 nan 8.230 nan 0.000 0.495 227 L N 2.438 123.587 121.223 -0.123 0.000 2.017 227 L HA -0.034 4.105 4.340 -0.335 0.000 0.208 227 L C 2.565 179.390 176.870 -0.075 0.000 1.073 227 L CA 2.461 57.259 54.840 -0.069 0.000 0.745 227 L CB -1.142 40.903 42.059 -0.023 0.000 0.894 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 A N -0.817 121.962 122.820 -0.068 0.000 1.877 228 A HA -0.275 3.844 4.320 -0.335 0.000 0.216 228 A C 2.112 179.675 177.584 -0.035 0.000 1.186 228 A CA 1.866 53.883 52.037 -0.034 0.000 0.620 228 A CB -1.082 17.945 19.000 0.044 0.000 0.822 228 A HN 0.586 nan 8.150 nan 0.000 0.443 229 D N -1.099 119.221 120.400 -0.133 0.000 2.097 229 D HA -0.115 4.324 4.640 -0.335 0.000 0.195 229 D C 1.936 178.225 176.300 -0.018 0.000 0.989 229 D CA 1.992 55.907 54.000 -0.142 0.000 0.827 229 D CB -0.154 40.497 40.800 -0.247 0.000 0.966 229 D HN 0.350 nan 8.370 nan 0.000 0.456 230 T N -0.983 113.578 114.554 0.011 0.000 2.821 230 T HA -0.142 4.007 4.350 -0.335 0.000 0.267 230 T C 2.170 176.893 174.700 0.037 0.000 1.046 230 T CA 1.087 63.233 62.100 0.077 0.000 1.139 230 T CB -0.538 68.386 68.868 0.092 0.000 0.871 230 T HN 0.301 nan 8.240 nan 0.000 0.454 231 C N 0.944 120.247 119.300 0.005 0.000 2.453 231 C HA 0.092 4.351 4.460 -0.335 0.000 0.277 231 C C 2.678 177.680 174.990 0.020 0.000 1.262 231 C CA 0.299 59.317 59.018 -0.000 0.000 1.718 231 C CB -1.326 26.389 27.740 -0.041 0.000 2.031 231 C HN 0.520 nan 8.230 nan 0.000 0.480 232 L N 0.232 121.474 121.223 0.031 0.000 2.191 232 L HA -0.163 3.976 4.340 -0.335 0.000 0.212 232 L C 2.458 179.366 176.870 0.063 0.000 1.103 232 L CA 1.183 56.065 54.840 0.071 0.000 0.769 232 L CB -0.498 41.627 42.059 0.109 0.000 0.908 232 L HN 0.422 nan 8.230 nan 0.000 0.438 233 L N -0.861 120.386 121.223 0.039 0.000 2.072 233 L HA -0.205 3.934 4.340 -0.335 0.000 0.205 233 L C 2.453 179.343 176.870 0.033 0.000 1.079 233 L CA 1.099 55.958 54.840 0.032 0.000 0.752 233 L CB -0.333 41.742 42.059 0.026 0.000 0.906 233 L HN 0.239 nan 8.230 nan 0.000 0.436 234 L N -0.278 120.966 121.223 0.035 0.000 2.046 234 L HA -0.208 3.931 4.340 -0.335 0.000 0.208 234 L C 2.524 179.412 176.870 0.031 0.000 1.077 234 L CA 1.379 56.238 54.840 0.032 0.000 0.747 234 L CB -0.378 41.701 42.059 0.034 0.000 0.896 234 L HN 0.414 nan 8.230 nan 0.000 0.432 235 M N -2.034 117.587 119.600 0.035 0.000 2.682 235 M HA 0.010 4.289 4.480 -0.335 0.000 0.235 235 M C 0.924 177.245 176.300 0.036 0.000 1.114 235 M CA 1.205 56.526 55.300 0.035 0.000 1.053 235 M CB -0.239 32.383 32.600 0.037 0.000 1.599 235 M HN 0.010 nan 8.290 nan 0.000 0.520 236 D N 1.739 122.161 120.400 0.037 0.000 2.423 236 D HA -0.007 4.432 4.640 -0.335 0.000 0.212 236 D C 1.702 178.012 176.300 0.017 0.000 1.060 236 D CA 0.913 54.931 54.000 0.029 0.000 0.872 236 D CB 0.316 41.142 40.800 0.043 0.000 1.012 236 D HN 0.658 nan 8.370 nan 0.000 0.503 237 K N -0.757 119.654 120.400 0.018 0.000 2.355 237 K HA 0.243 4.362 4.320 -0.335 0.000 0.198 237 K C 0.600 177.207 176.600 0.013 0.000 1.039 237 K CA -0.405 55.889 56.287 0.012 0.000 1.075 237 K CB 0.754 33.261 32.500 0.011 0.000 0.870 237 K HN -0.183 nan 8.250 nan 0.000 0.540 238 R N 1.664 122.174 120.500 0.016 0.000 2.308 238 R HA 0.114 4.253 4.340 -0.335 0.000 0.305 238 R C 0.558 176.866 176.300 0.014 0.000 1.053 238 R CA -0.248 55.861 56.100 0.017 0.000 0.957 238 R CB 1.185 31.498 30.300 0.021 0.000 1.022 238 R HN -0.067 nan 8.270 nan 0.000 0.461 239 K N 1.009 121.417 120.400 0.012 0.000 2.127 239 K HA -0.194 3.925 4.320 -0.335 0.000 0.208 239 K C 0.275 176.882 176.600 0.011 0.000 1.047 239 K CA 1.653 57.946 56.287 0.010 0.000 0.927 239 K CB 0.069 32.575 32.500 0.010 0.000 0.716 239 K HN 0.440 nan 8.250 nan 0.000 0.450 240 D N -1.530 118.879 120.400 0.015 0.000 2.420 240 D HA 0.166 4.605 4.640 -0.335 0.000 0.255 240 D C -2.236 174.076 176.300 0.021 0.000 1.185 240 D CA -2.215 51.795 54.000 0.017 0.000 0.904 240 D CB 1.443 42.254 40.800 0.018 0.000 1.102 240 D HN -0.163 nan 8.370 nan 0.000 0.534 241 P HA -0.188 nan 4.420 nan 0.000 0.217 241 P C 1.502 178.820 177.300 0.030 0.000 1.148 241 P CA 1.178 64.293 63.100 0.026 0.000 0.834 241 P CB 0.225 31.941 31.700 0.026 0.000 0.783 242 S N -0.753 114.966 115.700 0.031 0.000 2.469 242 S HA -0.129 4.140 4.470 -0.335 0.000 0.238 242 S C 1.970 176.593 174.600 0.038 0.000 0.998 242 S CA 1.404 59.626 58.200 0.037 0.000 0.957 242 S CB -1.415 61.807 63.200 0.037 0.000 0.764 242 S HN 0.277 nan 8.310 nan 0.000 0.514 243 S N 0.831 116.551 115.700 0.033 0.000 2.453 243 S HA 0.097 4.366 4.470 -0.335 0.000 0.231 243 S C 0.686 175.306 174.600 0.034 0.000 1.005 243 S CA 0.223 58.443 58.200 0.033 0.000 0.949 243 S CB -0.943 62.274 63.200 0.029 0.000 0.774 243 S HN 0.331 nan 8.310 nan 0.000 0.510 244 V N 3.454 123.386 119.914 0.030 0.000 2.509 244 V HA 0.112 4.031 4.120 -0.335 0.000 0.297 244 V C 0.109 176.216 176.094 0.021 0.000 1.014 244 V CA 0.317 62.631 62.300 0.023 0.000 1.127 244 V CB 0.181 32.012 31.823 0.014 0.000 0.925 244 V HN 0.393 nan 8.190 nan 0.000 0.480 245 D N 5.035 125.450 120.400 0.025 0.000 2.473 245 D HA 0.315 4.754 4.640 -0.335 0.000 0.226 245 D C 1.082 177.387 176.300 0.008 0.000 1.089 245 D CA -0.378 53.643 54.000 0.034 0.000 0.883 245 D CB 0.928 41.762 40.800 0.057 0.000 1.029 245 D HN 0.422 nan 8.370 nan 0.000 0.517 246 I N 2.665 123.191 120.570 -0.075 0.000 2.236 246 I HA -0.353 3.616 4.170 -0.335 0.000 0.249 246 I C 2.091 178.205 176.117 -0.005 0.000 1.102 246 I CA 1.148 62.363 61.300 -0.142 0.000 1.365 246 I CB -0.031 37.659 38.000 -0.518 0.000 1.051 246 I HN 0.328 nan 8.210 nan 0.000 0.420 247 K N 0.743 121.197 120.400 0.091 0.000 2.057 247 K HA -0.200 3.919 4.320 -0.335 0.000 0.206 247 K C 2.192 178.858 176.600 0.110 0.000 1.050 247 K CA 1.188 57.568 56.287 0.156 0.000 0.935 247 K CB -0.212 32.405 32.500 0.195 0.000 0.715 247 K HN 0.228 nan 8.250 nan 0.000 0.439 248 K N 1.144 121.596 120.400 0.086 0.000 2.148 248 K HA -0.090 4.029 4.320 -0.335 0.000 0.204 248 K C 1.916 178.563 176.600 0.079 0.000 1.050 248 K CA 0.824 57.156 56.287 0.076 0.000 0.942 248 K CB 0.182 32.721 32.500 0.064 0.000 0.724 248 K HN -0.065 nan 8.250 nan 0.000 0.446 249 V N 1.425 121.380 119.914 0.068 0.000 2.548 249 V HA -0.204 3.715 4.120 -0.335 0.000 0.249 249 V C 2.127 178.279 176.094 0.098 0.000 1.055 249 V CA 1.039 63.385 62.300 0.077 0.000 1.065 249 V CB -0.315 31.536 31.823 0.046 0.000 0.681 249 V HN 0.318 nan 8.190 nan 0.000 0.462 250 L N -0.002 121.276 121.223 0.092 0.000 2.017 250 L HA -0.103 4.036 4.340 -0.335 0.000 0.208 250 L C 2.210 179.158 176.870 0.131 0.000 1.073 250 L CA 1.878 56.786 54.840 0.113 0.000 0.745 250 L CB -0.676 41.461 42.059 0.131 0.000 0.894 250 L HN 0.184 nan 8.230 nan 0.000 0.432 251 L N -0.467 120.826 121.223 0.116 0.000 2.042 251 L HA -0.236 3.903 4.340 -0.335 0.000 0.210 251 L C 2.584 179.525 176.870 0.119 0.000 1.076 251 L CA 1.628 56.531 54.840 0.105 0.000 0.749 251 L CB -0.691 41.415 42.059 0.078 0.000 0.893 251 L HN 0.399 nan 8.230 nan 0.000 0.432 252 E N 0.762 121.041 120.200 0.131 0.000 2.038 252 E HA -0.264 3.885 4.350 -0.335 0.000 0.195 252 E C 2.234 178.993 176.600 0.265 0.000 1.000 252 E CA 1.736 58.235 56.400 0.165 0.000 0.803 252 E CB -0.236 29.574 29.700 0.183 0.000 0.750 252 E HN 0.301 nan 8.360 nan 0.000 0.448 253 M N -0.279 119.498 119.600 0.295 0.000 2.149 253 M HA -0.142 4.137 4.480 -0.335 0.000 0.261 253 M C 2.161 178.687 176.300 0.376 0.000 1.064 253 M CA 1.543 57.078 55.300 0.392 0.000 1.102 253 M CB -0.171 32.565 32.600 0.226 0.000 1.369 253 M HN 0.023 nan 8.290 nan 0.000 0.408 254 R N -0.005 120.649 120.500 0.257 0.000 2.339 254 R HA -0.047 4.092 4.340 -0.335 0.000 0.199 254 R C 1.583 178.104 176.300 0.368 0.000 1.018 254 R CA 0.559 56.822 56.100 0.272 0.000 1.036 254 R CB -0.044 30.372 30.300 0.192 0.000 0.899 254 R HN 0.373 nan 8.270 nan 0.000 0.473 255 K N -0.718 119.814 120.400 0.219 0.000 2.365 255 K HA -0.002 4.117 4.320 -0.335 0.000 0.197 255 K C 0.821 177.567 176.600 0.244 0.000 1.042 255 K CA 0.894 57.281 56.287 0.166 0.000 0.987 255 K CB 0.254 32.633 32.500 -0.202 0.000 0.779 255 K HN 0.145 nan 8.250 nan 0.000 0.484 256 F N 0.132 120.396 119.950 0.524 0.000 2.582 256 F HA 0.201 4.531 4.527 -0.328 0.000 0.290 256 F C 0.852 176.811 175.800 0.265 0.000 1.115 256 F CA -0.256 57.963 58.000 0.365 0.000 1.445 256 F CB 0.582 39.698 39.000 0.193 0.000 1.126 256 F HN -0.210 nan 8.300 nan 0.000 0.574 257 R N 0.956 121.644 120.500 0.313 0.000 2.561 257 R HA 0.349 4.488 4.340 -0.335 0.000 0.266 257 R C -0.826 175.391 176.300 -0.138 0.000 1.091 257 R CA -0.713 55.287 56.100 -0.167 0.000 0.927 257 R CB 1.486 31.759 30.300 -0.045 0.000 1.240 257 R HN 0.088 nan 8.270 nan 0.000 0.449 258 M N 1.813 121.175 119.600 -0.397 0.000 2.228 258 M HA 0.412 4.691 4.480 -0.335 0.000 0.326 258 M C 0.870 177.154 176.300 -0.027 0.000 1.122 258 M CA 1.147 56.382 55.300 -0.109 0.000 1.161 258 M CB 0.815 33.336 32.600 -0.130 0.000 1.437 258 M HN 0.802 nan 8.290 nan 0.000 0.465 259 G N 1.784 110.605 108.800 0.036 0.000 2.187 259 G HA2 -0.229 3.530 3.960 -0.335 0.000 0.261 259 G HA3 -0.229 3.530 3.960 -0.335 0.000 0.261 259 G C -0.042 174.894 174.900 0.060 0.000 1.000 259 G CA 0.317 45.448 45.100 0.051 0.000 0.718 259 G HN 0.766 nan 8.290 nan 0.000 0.519 260 L N 0.769 122.033 121.223 0.068 0.000 2.584 260 L HA 0.266 4.405 4.340 -0.335 0.000 0.272 260 L C 0.953 177.887 176.870 0.106 0.000 1.195 260 L CA -0.077 54.800 54.840 0.062 0.000 0.920 260 L CB 0.005 42.111 42.059 0.078 0.000 1.173 260 L HN 0.283 nan 8.230 nan 0.000 0.489 261 I N 3.221 123.827 120.570 0.060 0.000 7.624 261 I HA -0.201 3.768 4.170 -0.335 0.000 0.126 261 I C 0.566 176.763 176.117 0.133 0.000 1.843 261 I CA 0.220 61.565 61.300 0.075 0.000 2.037 261 I CB -0.520 37.573 38.000 0.156 0.000 3.685 261 I HN 0.861 nan 8.210 nan 0.000 0.169 262 Q N 2.670 122.480 119.800 0.016 0.000 2.319 262 Q HA 0.162 4.301 4.340 -0.335 0.000 0.209 262 Q C 0.919 176.962 176.000 0.073 0.000 0.884 262 Q CA 1.045 56.909 55.803 0.102 0.000 0.938 262 Q CB 1.342 30.064 28.738 -0.026 0.000 1.098 262 Q HN 0.895 nan 8.270 nan 0.000 0.517 263 T N -5.496 108.905 114.554 -0.255 0.000 2.843 263 T HA 0.630 4.779 4.350 -0.335 0.000 0.302 263 T C 0.635 174.829 174.700 -0.844 0.000 1.232 263 T CA -0.196 61.659 62.100 -0.410 0.000 1.009 263 T CB 1.516 70.327 68.868 -0.095 0.000 1.254 263 T HN -0.122 nan 8.240 nan 0.000 0.504 264 A N 0.383 122.828 122.820 -0.625 0.000 1.969 264 A HA 0.049 4.168 4.320 -0.335 0.000 0.218 264 A C 1.844 179.302 177.584 -0.209 0.000 1.169 264 A CA 1.959 53.795 52.037 -0.335 0.000 0.635 264 A CB -1.182 17.851 19.000 0.055 0.000 0.810 264 A HN 0.956 nan 8.150 nan 0.000 0.445 265 D N -0.600 119.689 120.400 -0.185 0.000 2.219 265 D HA -0.129 4.310 4.640 -0.335 0.000 0.205 265 D C 2.084 178.299 176.300 -0.142 0.000 0.970 265 D CA 1.276 55.170 54.000 -0.177 0.000 0.851 265 D CB -0.093 40.644 40.800 -0.105 0.000 0.943 265 D HN 0.595 nan 8.370 nan 0.000 0.488 266 Q N -0.726 118.998 119.800 -0.127 0.000 2.187 266 Q HA -0.038 4.101 4.340 -0.335 0.000 0.199 266 Q C 1.988 177.984 176.000 -0.007 0.000 0.957 266 Q CA 0.395 56.169 55.803 -0.047 0.000 0.857 266 Q CB 0.044 28.755 28.738 -0.045 0.000 0.929 266 Q HN 0.290 nan 8.270 nan 0.000 0.453 267 L N 1.239 122.429 121.223 -0.054 0.000 2.027 267 L HA -0.161 3.978 4.340 -0.335 0.000 0.206 267 L C 2.382 179.299 176.870 0.078 0.000 1.074 267 L CA 1.815 56.716 54.840 0.102 0.000 0.745 267 L CB -0.497 41.699 42.059 0.228 0.000 0.898 267 L HN 0.033 nan 8.230 nan 0.000 0.433 268 R N -1.354 118.942 120.500 -0.340 0.000 2.083 268 R HA -0.263 3.876 4.340 -0.335 0.000 0.237 268 R C 2.405 178.546 176.300 -0.264 0.000 1.137 268 R CA 2.117 57.710 56.100 -0.845 0.000 0.951 268 R CB -0.743 28.769 30.300 -1.314 0.000 0.851 268 R HN 0.424 nan 8.270 nan 0.000 0.434 269 F N 1.297 121.072 119.950 -0.291 0.000 2.161 269 F HA -0.187 4.138 4.527 -0.336 0.000 0.300 269 F C 2.198 177.846 175.800 -0.253 0.000 1.089 269 F CA 1.879 59.719 58.000 -0.265 0.000 1.282 269 F CB -0.157 38.669 39.000 -0.289 0.000 1.010 269 F HN 0.017 nan 8.300 nan 0.000 0.485 270 S N -0.687 114.987 115.700 -0.044 0.000 2.382 270 S HA -0.214 4.055 4.470 -0.335 0.000 0.228 270 S C 1.716 176.207 174.600 -0.181 0.000 1.027 270 S CA 1.368 59.493 58.200 -0.124 0.000 0.991 270 S CB -0.663 62.522 63.200 -0.024 0.000 0.823 270 S HN 0.471 nan 8.310 nan 0.000 0.469 271 Y N 1.782 121.972 120.300 -0.185 0.000 2.145 271 Y HA -0.018 4.332 4.550 -0.334 0.000 0.286 271 Y C 2.145 177.801 175.900 -0.407 0.000 1.145 271 Y CA 0.833 58.839 58.100 -0.157 0.000 1.148 271 Y CB -0.526 37.988 38.460 0.090 0.000 0.981 271 Y HN 0.155 nan 8.280 nan 0.000 0.507 272 L N -1.078 119.884 121.223 -0.435 0.000 2.042 272 L HA -0.276 3.863 4.340 -0.335 0.000 0.210 272 L C 2.632 179.172 176.870 -0.549 0.000 1.076 272 L CA 1.194 55.667 54.840 -0.612 0.000 0.749 272 L CB -0.898 40.747 42.059 -0.690 0.000 0.893 272 L HN 0.242 nan 8.230 nan 0.000 0.432 273 A N -0.287 122.151 122.820 -0.636 0.000 1.855 273 A HA -0.124 3.995 4.320 -0.335 0.000 0.215 273 A C 2.324 179.758 177.584 -0.249 0.000 1.191 273 A CA 1.616 53.364 52.037 -0.481 0.000 0.613 273 A CB -0.802 17.876 19.000 -0.537 0.000 0.829 273 A HN 0.161 nan 8.150 nan 0.000 0.442 274 V N 0.415 120.205 119.914 -0.206 0.000 2.255 274 V HA -0.299 3.620 4.120 -0.335 0.000 0.247 274 V C 2.444 178.491 176.094 -0.078 0.000 1.051 274 V CA 2.138 64.375 62.300 -0.105 0.000 1.018 274 V CB -0.834 30.913 31.823 -0.126 0.000 0.641 274 V HN 0.565 nan 8.190 nan 0.000 0.445 275 I N 0.056 120.551 120.570 -0.126 0.000 2.091 275 I HA -0.307 3.662 4.170 -0.335 0.000 0.239 275 I C 2.678 178.766 176.117 -0.048 0.000 1.061 275 I CA 2.180 63.426 61.300 -0.089 0.000 1.317 275 I CB -0.471 37.426 38.000 -0.172 0.000 1.031 275 I HN 0.362 nan 8.210 nan 0.000 0.401 276 E N 1.489 121.626 120.200 -0.105 0.000 2.038 276 E HA -0.198 3.951 4.350 -0.335 0.000 0.195 276 E C 2.160 178.824 176.600 0.106 0.000 1.000 276 E CA 1.926 58.309 56.400 -0.027 0.000 0.803 276 E CB -0.835 28.767 29.700 -0.164 0.000 0.750 276 E HN 0.416 nan 8.360 nan 0.000 0.448 277 G N 0.087 108.874 108.800 -0.021 0.000 2.485 277 G HA2 -0.258 3.501 3.960 -0.335 0.000 0.221 277 G HA3 -0.258 3.501 3.960 -0.335 0.000 0.221 277 G C 1.666 176.758 174.900 0.319 0.000 1.115 277 G CA 1.190 46.362 45.100 0.121 0.000 0.751 277 G HN 0.478 nan 8.290 nan 0.000 0.567 278 A N 0.792 123.724 122.820 0.187 0.000 2.024 278 A HA -0.048 4.071 4.320 -0.335 0.000 0.220 278 A C 2.287 179.977 177.584 0.176 0.000 1.164 278 A CA 1.950 54.084 52.037 0.161 0.000 0.643 278 A CB -0.324 18.727 19.000 0.086 0.000 0.806 278 A HN 0.435 nan 8.150 nan 0.000 0.451 279 K N -1.492 119.036 120.400 0.213 0.000 2.009 279 K HA -0.173 3.946 4.320 -0.335 0.000 0.210 279 K C 1.794 178.485 176.600 0.150 0.000 1.049 279 K CA 1.709 58.091 56.287 0.158 0.000 0.929 279 K CB -0.407 32.194 32.500 0.169 0.000 0.714 279 K HN 0.493 nan 8.250 nan 0.000 0.440 280 F N 2.202 122.215 119.950 0.105 0.000 2.075 280 F HA -0.220 4.106 4.527 -0.335 0.000 0.297 280 F C 1.988 177.849 175.800 0.101 0.000 1.113 280 F CA 1.250 59.275 58.000 0.040 0.000 1.218 280 F CB -0.199 38.858 39.000 0.094 0.000 0.984 280 F HN -0.109 nan 8.300 nan 0.000 0.472 281 I N 0.323 121.004 120.570 0.184 0.000 2.194 281 I HA -0.330 3.639 4.170 -0.335 0.000 0.246 281 I C 2.146 178.229 176.117 -0.057 0.000 1.093 281 I CA 1.441 62.775 61.300 0.056 0.000 1.355 281 I CB -1.319 36.774 38.000 0.154 0.000 1.046 281 I HN 0.252 nan 8.210 nan 0.000 0.413 282 M N -0.331 119.257 119.600 -0.021 0.000 2.686 282 M HA 0.062 4.341 4.480 -0.335 0.000 0.246 282 M C 1.631 177.882 176.300 -0.081 0.000 1.096 282 M CA 0.979 56.257 55.300 -0.036 0.000 1.076 282 M CB -1.005 31.594 32.600 -0.001 0.000 1.504 282 M HN 0.512 nan 8.290 nan 0.000 0.524 283 G N -0.259 108.445 108.800 -0.159 0.000 3.288 283 G HA2 -0.175 3.584 3.960 -0.335 0.000 0.195 283 G HA3 -0.175 3.584 3.960 -0.335 0.000 0.195 283 G C -0.026 174.760 174.900 -0.189 0.000 1.093 283 G CA -0.228 44.771 45.100 -0.169 0.000 0.852 283 G HN 0.419 nan 8.290 nan 0.000 0.453 284 D N 1.605 121.921 120.400 -0.140 0.000 2.363 284 D HA 0.574 5.013 4.640 -0.335 0.000 0.263 284 D C 1.578 177.827 176.300 -0.084 0.000 1.258 284 D CA 0.826 54.765 54.000 -0.103 0.000 0.907 284 D CB 0.984 41.742 40.800 -0.069 0.000 1.107 284 D HN 0.088 nan 8.370 nan 0.000 0.495 285 S N 1.864 117.532 115.700 -0.054 0.000 2.387 285 S HA -0.174 4.095 4.470 -0.335 0.000 0.226 285 S C 2.133 176.746 174.600 0.022 0.000 1.026 285 S CA 0.935 59.182 58.200 0.078 0.000 0.972 285 S CB -0.263 62.966 63.200 0.048 0.000 0.814 285 S HN 0.717 nan 8.310 nan 0.000 0.477 286 S N 2.996 118.656 115.700 -0.066 0.000 2.365 286 S HA -0.203 4.066 4.470 -0.335 0.000 0.225 286 S C 2.166 176.595 174.600 -0.284 0.000 1.039 286 S CA 1.647 59.768 58.200 -0.133 0.000 1.033 286 S CB -1.507 61.629 63.200 -0.106 0.000 0.887 286 S HN 0.521 nan 8.310 nan 0.000 0.447 287 V N 1.502 121.188 119.914 -0.380 0.000 2.257 287 V HA -0.418 3.501 4.120 -0.335 0.000 0.257 287 V C 2.789 178.029 176.094 -1.423 0.000 1.077 287 V CA 2.721 64.541 62.300 -0.798 0.000 1.063 287 V CB -1.944 29.396 31.823 -0.804 0.000 0.664 287 V HN 0.720 nan 8.190 nan 0.000 0.450 288 Q N 0.466 119.466 119.800 -1.334 0.000 2.096 288 Q HA -0.288 3.851 4.340 -0.335 0.000 0.204 288 Q C 2.096 177.836 176.000 -0.434 0.000 0.982 288 Q CA 2.451 57.627 55.803 -1.046 0.000 0.850 288 Q CB -0.474 27.817 28.738 -0.746 0.000 0.901 288 Q HN 0.800 nan 8.270 nan 0.000 0.422 289 D N 0.002 120.210 120.400 -0.320 0.000 2.218 289 D HA -0.168 4.271 4.640 -0.335 0.000 0.204 289 D C 1.910 178.140 176.300 -0.117 0.000 0.976 289 D CA 1.293 55.204 54.000 -0.147 0.000 0.853 289 D CB 0.032 40.767 40.800 -0.109 0.000 0.939 289 D HN 0.575 nan 8.370 nan 0.000 0.481 290 Q N -0.236 119.435 119.800 -0.216 0.000 2.096 290 Q HA -0.102 4.037 4.340 -0.335 0.000 0.197 290 Q C 2.201 178.209 176.000 0.013 0.000 0.964 290 Q CA 0.622 56.353 55.803 -0.121 0.000 0.838 290 Q CB -0.099 28.535 28.738 -0.175 0.000 0.906 290 Q HN 0.363 nan 8.270 nan 0.000 0.444 291 W N 2.107 123.358 121.300 -0.082 0.000 2.335 291 W HA -0.126 4.334 4.660 -0.334 0.000 0.311 291 W C 2.145 178.642 176.519 -0.036 0.000 1.213 291 W CA 0.803 58.098 57.345 -0.083 0.000 1.274 291 W CB -0.837 28.539 29.460 -0.139 0.000 1.148 291 W HN 0.198 nan 8.180 nan 0.000 0.498 292 K N 0.838 121.367 120.400 0.216 0.000 2.032 292 K HA -0.256 3.863 4.320 -0.335 0.000 0.209 292 K C 2.036 178.723 176.600 0.146 0.000 1.048 292 K CA 2.056 58.450 56.287 0.179 0.000 0.927 292 K CB -0.436 32.140 32.500 0.128 0.000 0.712 292 K HN 0.092 nan 8.250 nan 0.000 0.441 293 E N 0.581 120.839 120.200 0.098 0.000 2.058 293 E HA -0.221 3.928 4.350 -0.335 0.000 0.194 293 E C 2.086 178.702 176.600 0.027 0.000 0.997 293 E CA 1.428 57.883 56.400 0.092 0.000 0.801 293 E CB -0.103 29.631 29.700 0.056 0.000 0.746 293 E HN 0.361 nan 8.360 nan 0.000 0.450 294 L N 0.878 122.080 121.223 -0.034 0.000 2.141 294 L HA -0.144 3.995 4.340 -0.335 0.000 0.209 294 L C 2.806 179.512 176.870 -0.274 0.000 1.094 294 L CA 1.219 55.941 54.840 -0.198 0.000 0.763 294 L CB -0.442 41.581 42.059 -0.060 0.000 0.908 294 L HN 0.248 nan 8.230 nan 0.000 0.437 295 S N -1.451 114.219 115.700 -0.051 0.000 2.442 295 S HA -0.240 4.029 4.470 -0.335 0.000 0.236 295 S C 0.773 175.426 174.600 0.089 0.000 1.007 295 S CA 0.593 58.783 58.200 -0.017 0.000 0.965 295 S CB -0.641 62.696 63.200 0.228 0.000 0.773 295 S HN 0.625 nan 8.310 nan 0.000 0.504 296 H N 1.616 120.752 119.070 0.109 0.000 2.692 296 H HA -0.136 4.219 4.556 -0.335 0.000 0.316 296 H C 0.931 176.354 175.328 0.157 0.000 1.176 296 H CA 0.575 56.682 56.048 0.097 0.000 1.142 296 H CB -1.549 28.240 29.762 0.045 0.000 1.475 296 H HN 0.885 nan 8.280 nan 0.000 0.423 297 E N 0.225 120.629 120.200 0.340 0.000 2.463 297 E HA -0.105 4.044 4.350 -0.335 0.000 0.201 297 E C -0.251 176.393 176.600 0.072 0.000 1.045 297 E CA 0.881 57.428 56.400 0.245 0.000 0.872 297 E CB 0.283 30.103 29.700 0.199 0.000 0.797 297 E HN 0.413 nan 8.360 nan 0.000 0.538 298 D N 1.110 121.562 120.400 0.085 0.000 2.458 298 D HA 0.432 4.871 4.640 -0.335 0.000 0.258 298 D C 0.000 176.298 176.300 -0.004 0.000 1.134 298 D CA 0.078 54.090 54.000 0.019 0.000 0.915 298 D CB 1.056 41.867 40.800 0.018 0.000 1.028 298 D HN 0.230 nan 8.370 nan 0.000 0.508 299 L N 0.000 121.220 121.223 -0.005 0.000 2.949 299 L HA 0.000 4.139 4.340 -0.335 0.000 0.249 299 L CA 0.000 nan 54.840 nan 0.000 0.813 299 L CB 0.000 nan 42.059 nan 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502