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 3dyv_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKPQPFEYE GTDTGVVLLH AYTGSPNDMN FMARALQRSG YGVYVPLFSG DATA SEQUENCE HGTVEPLDIL TKGNPDIWWA ESSAAVAHMT AKYAKVFVFG LSLGGIFAMK DATA SEQUENCE ALETLPGITA GGVFSSPILP GKHHLVPGFL KYAEYMNRLA GKSDESTQIL DATA SEQUENCE AYLPGQLAAI DQFATTVAAD LNLVKQPTFI GQAGQDELVD GRLAYQLRDA DATA SEQUENCE LINAARVDFH WYDDAKHVIT VNSAHHALEE DVIAFMQQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.778 175.800 -0.036 0.000 0.967 3 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 3 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 4 R N 3.839 123.815 120.500 -0.872 0.000 2.229 4 R HA 0.389 4.756 4.340 0.045 0.000 0.332 4 R C -0.763 174.930 176.300 -1.012 0.000 0.989 4 R CA -0.995 54.696 56.100 -0.682 0.000 0.842 4 R CB 1.615 31.679 30.300 -0.393 0.000 1.119 4 R HN 0.444 nan 8.270 nan 0.000 0.456 5 K N 4.369 124.460 120.400 -0.515 0.000 2.402 5 K HA 0.130 4.476 4.320 0.045 0.000 0.285 5 K C -2.047 174.450 176.600 -0.171 0.000 1.054 5 K CA -1.224 54.938 56.287 -0.209 0.000 1.001 5 K CB 0.141 32.661 32.500 0.034 0.000 0.946 5 K HN 0.503 nan 8.250 nan 0.000 0.473 6 P HA 0.095 nan 4.420 nan 0.000 0.271 6 P C -0.629 176.648 177.300 -0.037 0.000 1.220 6 P CA -0.234 62.805 63.100 -0.102 0.000 0.768 6 P CB 0.700 32.340 31.700 -0.100 0.000 0.848 7 Q N 3.278 123.072 119.800 -0.011 0.000 2.215 7 Q HA 0.431 4.798 4.340 0.045 0.000 0.256 7 Q C -2.075 173.968 176.000 0.072 0.000 0.972 7 Q CA -1.998 53.820 55.803 0.025 0.000 0.889 7 Q CB 0.790 29.546 28.738 0.029 0.000 1.281 7 Q HN 0.413 nan 8.270 nan 0.000 0.456 8 P HA 0.163 nan 4.420 nan 0.000 0.269 8 P C -0.889 176.475 177.300 0.107 0.000 1.215 8 P CA 0.106 63.184 63.100 -0.037 0.000 0.780 8 P CB 0.278 31.921 31.700 -0.095 0.000 0.898 9 F N -1.761 118.119 119.950 -0.117 0.000 2.662 9 F HA 0.774 5.323 4.527 0.037 0.000 0.312 9 F C -1.074 174.685 175.800 -0.068 0.000 1.113 9 F CA -1.383 56.564 58.000 -0.087 0.000 0.951 9 F CB 1.903 40.814 39.000 -0.148 0.000 1.344 9 F HN 0.341 nan 8.300 nan 0.000 0.462 10 E N 1.115 121.369 120.200 0.090 0.000 2.308 10 E HA 0.464 4.841 4.350 0.045 0.000 0.275 10 E C -2.322 174.364 176.600 0.144 0.000 0.890 10 E CA -0.783 55.654 56.400 0.062 0.000 0.754 10 E CB 1.863 31.684 29.700 0.201 0.000 1.207 10 E HN 0.624 nan 8.360 nan 0.000 0.426 11 Y N 1.569 122.013 120.300 0.240 0.000 2.352 11 Y HA 0.319 4.897 4.550 0.047 0.000 0.339 11 Y C 0.189 176.203 175.900 0.190 0.000 0.992 11 Y CA -1.226 56.995 58.100 0.202 0.000 1.100 11 Y CB 1.335 39.909 38.460 0.190 0.000 1.192 11 Y HN 0.376 nan 8.280 nan 0.000 0.458 12 E N 1.447 121.850 120.200 0.338 0.000 2.354 12 E HA 0.459 4.836 4.350 0.045 0.000 0.269 12 E C 0.302 177.068 176.600 0.276 0.000 1.036 12 E CA -0.076 56.502 56.400 0.298 0.000 0.876 12 E CB 1.568 31.389 29.700 0.202 0.000 1.009 12 E HN 0.902 nan 8.360 nan 0.000 0.416 13 G N 0.186 109.209 108.800 0.371 0.000 3.262 13 G HA2 0.454 4.441 3.960 0.045 0.000 0.229 13 G HA3 0.454 4.441 3.960 0.045 0.000 0.229 13 G C 0.396 175.513 174.900 0.363 0.000 1.280 13 G CA 0.292 45.554 45.100 0.269 0.000 0.951 13 G HN 0.485 nan 8.290 nan 0.000 0.589 14 T N -2.726 112.002 114.554 0.291 0.000 3.447 14 T HA 0.156 4.533 4.350 0.045 0.000 0.218 14 T C 1.432 176.317 174.700 0.309 0.000 0.972 14 T CA 1.316 63.556 62.100 0.233 0.000 1.264 14 T CB -0.114 68.818 68.868 0.107 0.000 1.284 14 T HN 0.449 nan 8.240 nan 0.000 0.361 15 D N 1.316 121.854 120.400 0.229 0.000 2.262 15 D HA 0.073 4.739 4.640 0.045 0.000 0.212 15 D C 0.219 176.701 176.300 0.303 0.000 0.964 15 D CA 0.656 54.795 54.000 0.232 0.000 0.875 15 D CB -0.109 40.777 40.800 0.143 0.000 0.996 15 D HN 0.403 nan 8.370 nan 0.000 0.497 16 T N -0.089 114.602 114.554 0.228 0.000 2.861 16 T HA 0.623 5.000 4.350 0.045 0.000 0.287 16 T C -0.170 174.417 174.700 -0.188 0.000 1.003 16 T CA -0.605 61.612 62.100 0.195 0.000 0.977 16 T CB 2.075 71.199 68.868 0.426 0.000 0.996 16 T HN 0.224 nan 8.240 nan 0.000 0.448 17 G N 0.815 109.426 108.800 -0.315 0.000 2.481 17 G HA2 0.685 4.672 3.960 0.045 0.000 0.315 17 G HA3 0.685 4.672 3.960 0.045 0.000 0.315 17 G C -1.428 173.458 174.900 -0.024 0.000 1.231 17 G CA -0.648 44.145 45.100 -0.513 0.000 0.968 17 G HN 0.691 nan 8.290 nan 0.000 0.482 18 V N 0.676 120.599 119.914 0.016 0.000 2.638 18 V HA 0.460 4.606 4.120 0.045 0.000 0.306 18 V C -0.334 175.832 176.094 0.120 0.000 1.052 18 V CA -0.775 61.598 62.300 0.123 0.000 0.885 18 V CB 1.787 33.682 31.823 0.121 0.000 0.999 18 V HN 0.576 nan 8.190 nan 0.000 0.424 19 V N 6.026 126.013 119.914 0.122 0.000 2.394 19 V HA 0.489 4.636 4.120 0.045 0.000 0.282 19 V C -0.241 175.886 176.094 0.055 0.000 1.031 19 V CA -0.369 61.978 62.300 0.078 0.000 0.881 19 V CB 1.465 33.339 31.823 0.086 0.000 0.982 19 V HN 0.635 nan 8.190 nan 0.000 0.451 20 L N 6.420 127.623 121.223 -0.034 0.000 2.325 20 L HA 0.588 4.954 4.340 0.045 0.000 0.281 20 L C -0.735 176.062 176.870 -0.122 0.000 1.004 20 L CA -0.404 54.432 54.840 -0.005 0.000 0.823 20 L CB 1.623 43.686 42.059 0.008 0.000 1.236 20 L HN 0.413 nan 8.230 nan 0.000 0.415 21 L N 3.255 124.444 121.223 -0.057 0.000 2.287 21 L HA 0.413 4.780 4.340 0.045 0.000 0.287 21 L C 0.127 176.969 176.870 -0.047 0.000 1.022 21 L CA -0.886 53.882 54.840 -0.120 0.000 0.814 21 L CB 1.177 43.306 42.059 0.118 0.000 1.217 21 L HN 0.634 nan 8.230 nan 0.000 0.420 22 H N 2.277 121.242 119.070 -0.175 0.000 2.408 22 H HA 0.700 5.281 4.556 0.043 0.000 0.352 22 H C -0.090 175.270 175.328 0.053 0.000 1.607 22 H CA -0.358 55.635 56.048 -0.092 0.000 1.445 22 H CB 0.556 30.191 29.762 -0.213 0.000 1.664 22 H HN 0.619 nan 8.280 nan 0.000 0.605 23 A N -0.043 122.941 122.820 0.273 0.000 2.252 23 A HA 0.307 4.654 4.320 0.045 0.000 0.305 23 A C -1.037 176.664 177.584 0.195 0.000 1.097 23 A CA -0.649 51.501 52.037 0.188 0.000 0.849 23 A CB -0.111 18.982 19.000 0.154 0.000 1.142 23 A HN 0.730 nan 8.150 nan 0.000 0.499 24 Y N 1.432 121.730 120.300 -0.003 0.000 2.544 24 Y HA 0.265 4.843 4.550 0.047 0.000 0.330 24 Y C 1.673 177.600 175.900 0.044 0.000 1.136 24 Y CA 1.288 59.411 58.100 0.039 0.000 1.417 24 Y CB 0.075 38.544 38.460 0.015 0.000 1.229 24 Y HN 1.475 nan 8.280 nan 0.000 0.532 25 T N 0.557 114.936 114.554 -0.291 0.000 7.578 25 T HA -0.225 4.152 4.350 0.045 0.000 0.299 25 T C 0.574 175.008 174.700 -0.445 0.000 2.097 25 T CA 0.969 62.627 62.100 -0.737 0.000 3.248 25 T CB -2.123 65.922 68.868 -1.371 0.000 2.014 25 T HN 1.241 nan 8.240 nan 0.000 1.198 26 G N 0.657 109.411 108.800 -0.076 0.000 2.531 26 G HA2 0.717 4.703 3.960 0.045 0.000 0.253 26 G HA3 0.717 4.703 3.960 0.045 0.000 0.253 26 G C 0.029 174.716 174.900 -0.355 0.000 1.439 26 G CA 0.230 45.258 45.100 -0.120 0.000 1.056 26 G HN 1.937 nan 8.290 nan 0.000 0.555 27 S N -2.341 112.939 115.700 -0.701 0.000 2.656 27 S HA 0.416 4.913 4.470 0.045 0.000 0.265 27 S C -2.670 171.534 174.600 -0.660 0.000 1.132 27 S CA -0.487 57.123 58.200 -0.985 0.000 0.819 27 S CB 1.260 64.254 63.200 -0.343 0.000 1.119 27 S HN 0.153 nan 8.310 nan 0.000 0.476 28 P HA -0.036 nan 4.420 nan 0.000 0.220 28 P C 0.891 178.197 177.300 0.010 0.000 1.144 28 P CA 1.529 64.578 63.100 -0.087 0.000 0.800 28 P CB -0.462 31.275 31.700 0.061 0.000 0.772 29 N N -0.681 117.959 118.700 -0.100 0.000 2.205 29 N HA -0.173 4.594 4.740 0.045 0.000 0.186 29 N C 1.123 176.511 175.510 -0.204 0.000 1.015 29 N CA 0.859 53.820 53.050 -0.148 0.000 0.862 29 N CB -0.473 37.918 38.487 -0.161 0.000 0.986 29 N HN 0.161 nan 8.380 nan 0.000 0.429 30 D N 0.303 120.599 120.400 -0.174 0.000 2.190 30 D HA -0.142 4.525 4.640 0.045 0.000 0.200 30 D C 1.248 177.444 176.300 -0.173 0.000 0.992 30 D CA 1.123 55.021 54.000 -0.169 0.000 0.854 30 D CB 0.004 40.758 40.800 -0.077 0.000 0.936 30 D HN 0.327 nan 8.370 nan 0.000 0.462 31 M N 0.012 119.558 119.600 -0.089 0.000 2.356 31 M HA 0.118 4.625 4.480 0.045 0.000 0.262 31 M C 0.891 177.224 176.300 0.056 0.000 1.097 31 M CA -0.048 55.239 55.300 -0.021 0.000 0.991 31 M CB 0.092 32.699 32.600 0.012 0.000 1.450 31 M HN -0.128 nan 8.290 nan 0.000 0.495 32 N N 1.367 120.037 118.700 -0.051 0.000 2.069 32 N HA -0.133 4.634 4.740 0.045 0.000 0.191 32 N C 1.396 176.989 175.510 0.138 0.000 1.031 32 N CA 1.595 54.644 53.050 -0.002 0.000 0.852 32 N CB -0.314 38.058 38.487 -0.191 0.000 1.018 32 N HN 0.213 nan 8.380 nan 0.000 0.423 33 F N 0.689 120.579 119.950 -0.100 0.000 2.113 33 F HA -0.000 4.555 4.527 0.048 0.000 0.297 33 F C 2.339 178.109 175.800 -0.050 0.000 1.103 33 F CA 0.479 58.392 58.000 -0.144 0.000 1.248 33 F CB -1.189 37.552 39.000 -0.431 0.000 0.999 33 F HN 0.011 nan 8.300 nan 0.000 0.475 34 M N 0.988 120.652 119.600 0.107 0.000 2.080 34 M HA -0.088 4.419 4.480 0.045 0.000 0.260 34 M C 2.274 178.642 176.300 0.113 0.000 1.068 34 M CA 2.060 57.377 55.300 0.029 0.000 1.109 34 M CB -1.022 31.532 32.600 -0.076 0.000 1.342 34 M HN 0.050 nan 8.290 nan 0.000 0.405 35 A N 0.210 123.150 122.820 0.200 0.000 1.908 35 A HA -0.180 4.167 4.320 0.045 0.000 0.218 35 A C 2.224 180.083 177.584 0.459 0.000 1.181 35 A CA 1.760 54.001 52.037 0.340 0.000 0.627 35 A CB -0.644 18.627 19.000 0.452 0.000 0.818 35 A HN 0.529 nan 8.150 nan 0.000 0.445 36 R N -0.516 120.206 120.500 0.370 0.000 2.092 36 R HA -0.001 4.365 4.340 0.045 0.000 0.231 36 R C 2.444 178.815 176.300 0.119 0.000 1.119 36 R CA 1.309 57.528 56.100 0.198 0.000 0.970 36 R CB -1.165 29.216 30.300 0.135 0.000 0.864 36 R HN 0.532 nan 8.270 nan 0.000 0.440 37 A N 1.387 124.284 122.820 0.127 0.000 1.908 37 A HA -0.122 4.225 4.320 0.045 0.000 0.218 37 A C 2.376 180.024 177.584 0.106 0.000 1.181 37 A CA 1.181 53.272 52.037 0.090 0.000 0.627 37 A CB -0.590 18.453 19.000 0.073 0.000 0.818 37 A HN 0.187 nan 8.150 nan 0.000 0.445 38 L N -1.026 120.283 121.223 0.144 0.000 2.046 38 L HA -0.234 4.133 4.340 0.045 0.000 0.208 38 L C 2.897 179.918 176.870 0.252 0.000 1.077 38 L CA 1.770 56.751 54.840 0.235 0.000 0.747 38 L CB -0.559 41.608 42.059 0.180 0.000 0.896 38 L HN 0.586 nan 8.230 nan 0.000 0.432 39 Q N 0.398 120.310 119.800 0.187 0.000 2.084 39 Q HA -0.217 4.150 4.340 0.045 0.000 0.202 39 Q C 2.356 178.359 176.000 0.006 0.000 0.978 39 Q CA 1.492 57.344 55.803 0.083 0.000 0.844 39 Q CB 0.061 28.744 28.738 -0.092 0.000 0.898 39 Q HN 0.403 nan 8.270 nan 0.000 0.426 40 R N -0.480 120.022 120.500 0.004 0.000 2.152 40 R HA -0.042 4.325 4.340 0.045 0.000 0.232 40 R C 1.827 178.109 176.300 -0.030 0.000 1.117 40 R CA 1.232 57.320 56.100 -0.020 0.000 0.981 40 R CB -0.007 30.287 30.300 -0.011 0.000 0.870 40 R HN 0.084 nan 8.270 nan 0.000 0.451 41 S N -0.817 114.876 115.700 -0.013 0.000 2.605 41 S HA 0.153 4.650 4.470 0.045 0.000 0.217 41 S C 0.928 175.343 174.600 -0.309 0.000 0.958 41 S CA 0.551 58.694 58.200 -0.096 0.000 0.919 41 S CB 1.076 64.288 63.200 0.019 0.000 0.780 41 S HN 0.660 nan 8.310 nan 0.000 0.507 42 G N 0.689 109.368 108.800 -0.202 0.000 2.141 42 G HA2 -0.251 3.736 3.960 0.045 0.000 0.242 42 G HA3 -0.251 3.736 3.960 0.045 0.000 0.242 42 G C -0.223 174.532 174.900 -0.243 0.000 0.982 42 G CA -0.338 44.631 45.100 -0.219 0.000 0.662 42 G HN 0.472 nan 8.290 nan 0.000 0.527 43 Y N 0.795 121.097 120.300 0.003 0.000 2.299 43 Y HA 0.536 5.113 4.550 0.044 0.000 0.326 43 Y C 1.368 177.262 175.900 -0.010 0.000 1.164 43 Y CA -0.011 58.075 58.100 -0.024 0.000 1.234 43 Y CB 1.108 39.552 38.460 -0.026 0.000 1.219 43 Y HN 0.270 nan 8.280 nan 0.000 0.497 44 G N 1.185 109.996 108.800 0.019 0.000 2.467 44 G HA2 0.488 4.475 3.960 0.045 0.000 0.257 44 G HA3 0.488 4.475 3.960 0.045 0.000 0.257 44 G C -1.253 173.661 174.900 0.024 0.000 1.227 44 G CA -0.370 44.703 45.100 -0.045 0.000 0.835 44 G HN 0.473 nan 8.290 nan 0.000 0.556 45 V N 1.528 121.527 119.914 0.141 0.000 2.888 45 V HA 0.454 4.601 4.120 0.045 0.000 0.309 45 V C -1.493 174.636 176.094 0.058 0.000 1.114 45 V CA -0.885 61.471 62.300 0.093 0.000 0.940 45 V CB 1.893 33.790 31.823 0.122 0.000 1.021 45 V HN 0.748 nan 8.190 nan 0.000 0.426 46 Y N 3.542 123.753 120.300 -0.149 0.000 2.346 46 Y HA 0.753 5.328 4.550 0.041 0.000 0.332 46 Y C -0.946 174.740 175.900 -0.357 0.000 0.985 46 Y CA -1.293 56.673 58.100 -0.224 0.000 1.112 46 Y CB 2.191 40.640 38.460 -0.018 0.000 1.170 46 Y HN 0.371 nan 8.280 nan 0.000 0.447 47 V N 9.130 128.473 119.914 -0.952 0.000 2.305 47 V HA 0.394 4.540 4.120 0.045 0.000 0.275 47 V C -2.311 173.200 176.094 -0.971 0.000 1.020 47 V CA -1.657 60.067 62.300 -0.960 0.000 0.811 47 V CB 0.868 31.995 31.823 -1.159 0.000 1.031 47 V HN 0.627 nan 8.190 nan 0.000 0.439 48 P HA 0.296 nan 4.420 nan 0.000 0.274 48 P C -0.800 176.195 177.300 -0.509 0.000 1.256 48 P CA -0.516 62.118 63.100 -0.777 0.000 0.795 48 P CB 1.713 32.979 31.700 -0.724 0.000 1.038 49 L N 1.533 122.572 121.223 -0.307 0.000 2.296 49 L HA 0.469 4.836 4.340 0.045 0.000 0.286 49 L C -0.814 176.023 176.870 -0.055 0.000 1.023 49 L CA -0.617 54.150 54.840 -0.121 0.000 0.812 49 L CB -0.089 41.957 42.059 -0.022 0.000 1.223 49 L HN 0.044 nan 8.230 nan 0.000 0.421 50 F N 2.696 122.697 119.950 0.084 0.000 2.443 50 F HA 0.292 4.844 4.527 0.041 0.000 0.353 50 F C 1.334 177.284 175.800 0.250 0.000 1.101 50 F CA -0.083 57.872 58.000 -0.076 0.000 1.226 50 F CB 0.579 39.109 39.000 -0.784 0.000 1.140 50 F HN 0.506 nan 8.300 nan 0.000 0.557 51 S N 1.683 117.771 115.700 0.648 0.000 2.558 51 S HA 0.311 4.808 4.470 0.045 0.000 0.293 51 S C 1.166 176.169 174.600 0.671 0.000 1.292 51 S CA 0.873 59.401 58.200 0.546 0.000 1.063 51 S CB 0.067 63.513 63.200 0.410 0.000 0.831 51 S HN 1.117 nan 8.310 nan 0.000 0.499 52 G N 2.244 111.280 108.800 0.394 0.000 2.234 52 G HA2 -0.232 3.755 3.960 0.045 0.000 0.260 52 G HA3 -0.232 3.755 3.960 0.045 0.000 0.260 52 G C -0.096 174.895 174.900 0.152 0.000 0.987 52 G CA 0.393 45.655 45.100 0.269 0.000 0.625 52 G HN 0.762 nan 8.290 nan 0.000 0.532 53 H N -0.781 118.415 119.070 0.211 0.000 2.508 53 H HA 0.519 5.099 4.556 0.039 0.000 0.344 53 H C 1.295 176.690 175.328 0.111 0.000 1.192 53 H CA 0.758 56.886 56.048 0.135 0.000 1.290 53 H CB 1.305 31.152 29.762 0.140 0.000 1.571 53 H HN 1.178 nan 8.280 nan 0.000 0.555 54 G N 0.614 109.546 108.800 0.220 0.000 2.147 54 G HA2 -0.270 3.717 3.960 0.045 0.000 0.244 54 G HA3 -0.270 3.717 3.960 0.045 0.000 0.244 54 G C 0.348 175.430 174.900 0.304 0.000 1.005 54 G CA 0.566 45.796 45.100 0.218 0.000 0.713 54 G HN 0.935 nan 8.290 nan 0.000 0.515 55 T N -4.202 110.478 114.554 0.211 0.000 2.940 55 T HA 0.651 5.028 4.350 0.045 0.000 0.288 55 T C 1.042 175.589 174.700 -0.255 0.000 1.045 55 T CA 0.139 62.309 62.100 0.117 0.000 1.018 55 T CB 2.130 71.025 68.868 0.045 0.000 1.151 55 T HN 0.872 nan 8.240 nan 0.000 0.529 56 V N 0.073 119.671 119.914 -0.527 0.000 3.380 56 V HA 0.184 4.331 4.120 0.045 0.000 0.268 56 V C 0.587 176.428 176.094 -0.420 0.000 1.168 56 V CA 1.126 62.941 62.300 -0.807 0.000 1.156 56 V CB -0.790 30.590 31.823 -0.737 0.000 0.785 56 V HN 0.930 nan 8.190 nan 0.000 0.487 57 E N 0.500 120.555 120.200 -0.242 0.000 2.063 57 E HA 0.332 4.709 4.350 0.045 0.000 0.265 57 E C -1.798 174.745 176.600 -0.094 0.000 0.919 57 E CA -2.754 53.556 56.400 -0.150 0.000 0.756 57 E CB 1.611 31.256 29.700 -0.091 0.000 1.120 57 E HN 0.196 nan 8.360 nan 0.000 0.414 58 P HA -0.157 nan 4.420 nan 0.000 0.218 58 P C 1.070 178.443 177.300 0.122 0.000 1.146 58 P CA 0.968 64.066 63.100 -0.004 0.000 0.813 58 P CB 0.201 31.859 31.700 -0.071 0.000 0.778 59 L N -0.754 120.509 121.223 0.066 0.000 2.191 59 L HA -0.184 4.183 4.340 0.045 0.000 0.212 59 L C 1.831 178.689 176.870 -0.019 0.000 1.103 59 L CA 1.287 56.145 54.840 0.030 0.000 0.769 59 L CB -0.896 41.149 42.059 -0.023 0.000 0.908 59 L HN -0.019 nan 8.230 nan 0.000 0.438 60 D N 0.407 120.805 120.400 -0.003 0.000 2.158 60 D HA -0.209 4.458 4.640 0.045 0.000 0.197 60 D C 2.176 178.500 176.300 0.041 0.000 0.995 60 D CA 1.346 55.350 54.000 0.006 0.000 0.846 60 D CB -0.126 40.686 40.800 0.019 0.000 0.941 60 D HN 0.337 nan 8.370 nan 0.000 0.456 61 I N 0.239 120.834 120.570 0.042 0.000 2.226 61 I HA -0.245 3.951 4.170 0.045 0.000 0.245 61 I C 2.272 178.515 176.117 0.210 0.000 1.100 61 I CA 0.826 62.166 61.300 0.067 0.000 1.374 61 I CB -0.129 37.825 38.000 -0.076 0.000 1.057 61 I HN -0.013 nan 8.210 nan 0.000 0.413 62 L N -0.205 121.082 121.223 0.106 0.000 2.179 62 L HA -0.106 4.261 4.340 0.045 0.000 0.208 62 L C 2.477 179.246 176.870 -0.169 0.000 1.096 62 L CA 1.629 56.464 54.840 -0.008 0.000 0.779 62 L CB -0.649 41.334 42.059 -0.128 0.000 0.922 62 L HN 0.411 nan 8.230 nan 0.000 0.443 63 T N -4.924 109.503 114.554 -0.211 0.000 2.990 63 T HA 0.097 4.474 4.350 0.045 0.000 0.250 63 T C 1.515 176.172 174.700 -0.073 0.000 1.041 63 T CA -0.119 61.843 62.100 -0.231 0.000 1.010 63 T CB 0.235 68.922 68.868 -0.301 0.000 1.003 63 T HN 0.161 nan 8.240 nan 0.000 0.499 64 K N 0.569 120.964 120.400 -0.007 0.000 2.373 64 K HA 0.416 4.762 4.320 0.045 0.000 0.200 64 K C 0.821 177.466 176.600 0.076 0.000 1.054 64 K CA -0.175 56.134 56.287 0.037 0.000 1.065 64 K CB 1.307 33.845 32.500 0.063 0.000 0.886 64 K HN 0.378 nan 8.250 nan 0.000 0.546 65 G N 1.551 110.411 108.800 0.102 0.000 2.519 65 G HA2 0.471 4.458 3.960 0.045 0.000 0.307 65 G HA3 0.471 4.458 3.960 0.045 0.000 0.307 65 G C -1.325 173.267 174.900 -0.514 0.000 1.266 65 G CA -0.521 44.595 45.100 0.026 0.000 0.970 65 G HN 0.217 nan 8.290 nan 0.000 0.481 66 N N -0.098 117.807 118.700 -1.325 0.000 2.823 66 N HA 0.471 5.238 4.740 0.045 0.000 0.251 66 N C -2.703 171.895 175.510 -1.520 0.000 1.392 66 N CA -1.499 50.792 53.050 -1.265 0.000 0.864 66 N CB 1.925 40.107 38.487 -0.510 0.000 1.481 66 N HN 0.072 nan 8.380 nan 0.000 0.508 67 P HA -0.085 nan 4.420 nan 0.000 0.218 67 P C 0.086 177.175 177.300 -0.351 0.000 1.148 67 P CA 1.181 64.061 63.100 -0.367 0.000 0.822 67 P CB 0.140 31.693 31.700 -0.245 0.000 0.784 68 D N -0.754 119.522 120.400 -0.208 0.000 2.123 68 D HA -0.070 4.597 4.640 0.045 0.000 0.200 68 D C 2.037 178.294 176.300 -0.073 0.000 0.976 68 D CA 0.988 54.995 54.000 0.013 0.000 0.831 68 D CB -0.422 40.411 40.800 0.054 0.000 0.974 68 D HN 0.214 nan 8.370 nan 0.000 0.469 69 I N 0.375 120.792 120.570 -0.255 0.000 2.179 69 I HA -0.232 3.964 4.170 0.045 0.000 0.242 69 I C 2.377 178.403 176.117 -0.153 0.000 1.088 69 I CA 0.799 61.974 61.300 -0.209 0.000 1.357 69 I CB -0.224 37.622 38.000 -0.257 0.000 1.051 69 I HN 0.069 nan 8.210 nan 0.000 0.409 70 W N 0.331 121.432 121.300 -0.331 0.000 2.374 70 W HA -0.206 4.475 4.660 0.035 0.000 0.288 70 W C 2.416 178.350 176.519 -0.975 0.000 1.218 70 W CA 0.371 57.282 57.345 -0.722 0.000 1.245 70 W CB -1.502 27.269 29.460 -1.149 0.000 1.126 70 W HN 0.416 nan 8.180 nan 0.000 0.545 71 W N 1.244 122.013 121.300 -0.885 0.000 2.355 71 W HA -0.156 4.531 4.660 0.045 0.000 0.309 71 W C 2.173 178.572 176.519 -0.200 0.000 1.206 71 W CA 2.096 59.092 57.345 -0.583 0.000 1.284 71 W CB -0.492 28.916 29.460 -0.088 0.000 1.145 71 W HN -0.141 nan 8.180 nan 0.000 0.502 72 A N 0.968 123.615 122.820 -0.288 0.000 1.908 72 A HA -0.268 4.078 4.320 0.045 0.000 0.218 72 A C 1.750 179.188 177.584 -0.244 0.000 1.181 72 A CA 2.102 53.945 52.037 -0.324 0.000 0.627 72 A CB -0.967 17.946 19.000 -0.145 0.000 0.818 72 A HN 0.519 nan 8.150 nan 0.000 0.445 73 E N -0.271 119.858 120.200 -0.119 0.000 2.106 73 E HA -0.088 4.289 4.350 0.045 0.000 0.192 73 E C 2.317 178.893 176.600 -0.040 0.000 0.984 73 E CA 1.141 57.532 56.400 -0.016 0.000 0.806 73 E CB -0.117 29.673 29.700 0.150 0.000 0.750 73 E HN 0.591 nan 8.360 nan 0.000 0.458 74 S N 0.689 116.355 115.700 -0.058 0.000 2.356 74 S HA -0.141 4.356 4.470 0.045 0.000 0.223 74 S C 2.182 176.691 174.600 -0.153 0.000 1.032 74 S CA 1.130 59.315 58.200 -0.025 0.000 1.005 74 S CB -0.172 63.090 63.200 0.102 0.000 0.867 74 S HN 0.142 nan 8.310 nan 0.000 0.449 75 S N 1.763 117.196 115.700 -0.445 0.000 2.368 75 S HA -0.056 4.441 4.470 0.045 0.000 0.225 75 S C 2.256 176.734 174.600 -0.203 0.000 1.030 75 S CA 1.006 58.926 58.200 -0.465 0.000 0.999 75 S CB -0.525 62.209 63.200 -0.777 0.000 0.844 75 S HN 0.610 nan 8.310 nan 0.000 0.459 76 A N 1.427 124.154 122.820 -0.155 0.000 1.933 76 A HA 0.150 4.497 4.320 0.045 0.000 0.218 76 A C 2.324 179.939 177.584 0.051 0.000 1.175 76 A CA 1.613 53.621 52.037 -0.049 0.000 0.628 76 A CB -0.949 18.027 19.000 -0.041 0.000 0.814 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 A N -0.528 122.343 122.820 0.086 0.000 1.898 77 A HA 0.030 4.377 4.320 0.045 0.000 0.216 77 A C 2.215 179.941 177.584 0.237 0.000 1.181 77 A CA 1.658 53.859 52.037 0.272 0.000 0.620 77 A CB -0.925 18.158 19.000 0.139 0.000 0.819 77 A HN 0.359 nan 8.150 nan 0.000 0.442 78 V N 0.004 119.982 119.914 0.108 0.000 2.287 78 V HA -0.290 3.857 4.120 0.045 0.000 0.248 78 V C 3.070 179.206 176.094 0.071 0.000 1.053 78 V CA 2.091 64.441 62.300 0.083 0.000 1.027 78 V CB -1.256 30.588 31.823 0.035 0.000 0.646 78 V HN 0.617 nan 8.190 nan 0.000 0.447 79 A N -0.598 122.248 122.820 0.043 0.000 1.933 79 A HA -0.304 4.043 4.320 0.045 0.000 0.218 79 A C 2.089 179.695 177.584 0.036 0.000 1.175 79 A CA 2.246 54.298 52.037 0.024 0.000 0.628 79 A CB -0.888 18.112 19.000 -0.000 0.000 0.814 79 A HN 0.771 nan 8.150 nan 0.000 0.444 80 H N -0.869 118.177 119.070 -0.039 0.000 2.352 80 H HA -0.120 4.466 4.556 0.050 0.000 0.299 80 H C 1.876 177.160 175.328 -0.073 0.000 1.097 80 H CA 2.390 58.377 56.048 -0.103 0.000 1.311 80 H CB -0.076 29.552 29.762 -0.223 0.000 1.377 80 H HN 0.326 nan 8.280 nan 0.000 0.504 81 M N -0.282 119.314 119.600 -0.007 0.000 2.287 81 M HA -0.036 4.471 4.480 0.045 0.000 0.266 81 M C 2.357 178.709 176.300 0.087 0.000 1.079 81 M CA 1.562 56.903 55.300 0.068 0.000 1.146 81 M CB -1.026 31.699 32.600 0.208 0.000 1.374 81 M HN 0.537 nan 8.290 nan 0.000 0.435 82 T N -1.194 113.388 114.554 0.046 0.000 3.007 82 T HA 0.077 4.454 4.350 0.045 0.000 0.270 82 T C 1.795 176.481 174.700 -0.024 0.000 1.107 82 T CA 1.085 63.202 62.100 0.029 0.000 1.118 82 T CB -0.419 68.458 68.868 0.016 0.000 0.889 82 T HN 0.282 nan 8.240 nan 0.000 0.506 83 A N 1.753 124.527 122.820 -0.076 0.000 2.014 83 A HA 0.092 4.439 4.320 0.045 0.000 0.218 83 A C 2.333 179.814 177.584 -0.171 0.000 1.163 83 A CA 1.062 53.031 52.037 -0.115 0.000 0.652 83 A CB -0.273 18.646 19.000 -0.135 0.000 0.808 83 A HN 0.605 nan 8.150 nan 0.000 0.449 84 K N -2.379 117.872 120.400 -0.248 0.000 2.329 84 K HA 0.202 4.549 4.320 0.045 0.000 0.198 84 K C -0.633 175.661 176.600 -0.510 0.000 1.085 84 K CA 0.237 56.244 56.287 -0.466 0.000 0.961 84 K CB 0.245 32.283 32.500 -0.770 0.000 0.971 84 K HN 0.435 nan 8.250 nan 0.000 0.502 85 Y N -0.179 120.105 120.300 -0.027 0.000 2.409 85 Y HA 0.332 4.908 4.550 0.043 0.000 0.339 85 Y C 1.053 176.964 175.900 0.019 0.000 1.033 85 Y CA -0.888 57.222 58.100 0.017 0.000 1.094 85 Y CB 1.543 40.037 38.460 0.056 0.000 1.210 85 Y HN -0.055 nan 8.280 nan 0.000 0.456 86 A N 2.652 125.588 122.820 0.193 0.000 1.908 86 A HA -0.092 4.255 4.320 0.045 0.000 0.218 86 A C 0.487 178.135 177.584 0.107 0.000 1.181 86 A CA 1.395 53.502 52.037 0.116 0.000 0.627 86 A CB -0.241 18.822 19.000 0.105 0.000 0.818 86 A HN 0.686 nan 8.150 nan 0.000 0.445 87 K N -0.983 119.510 120.400 0.155 0.000 2.371 87 K HA 0.631 4.977 4.320 0.045 0.000 0.251 87 K C -1.766 174.903 176.600 0.115 0.000 0.934 87 K CA -0.555 55.785 56.287 0.089 0.000 0.798 87 K CB 2.802 35.376 32.500 0.124 0.000 1.204 87 K HN -0.023 nan 8.250 nan 0.000 0.427 88 V N 3.560 123.457 119.914 -0.029 0.000 2.638 88 V HA 0.493 4.640 4.120 0.045 0.000 0.306 88 V C -1.163 174.819 176.094 -0.186 0.000 1.052 88 V CA -0.824 61.484 62.300 0.015 0.000 0.885 88 V CB 1.230 33.079 31.823 0.043 0.000 0.999 88 V HN 0.591 nan 8.190 nan 0.000 0.424 89 F N 2.921 122.834 119.950 -0.062 0.000 2.492 89 F HA 0.781 5.334 4.527 0.044 0.000 0.327 89 F C -0.077 175.565 175.800 -0.263 0.000 1.079 89 F CA -0.956 56.935 58.000 -0.183 0.000 0.967 89 F CB 2.228 41.156 39.000 -0.121 0.000 1.169 89 F HN 0.157 nan 8.300 nan 0.000 0.472 90 V N 3.260 122.975 119.914 -0.331 0.000 2.482 90 V HA 0.456 4.603 4.120 0.045 0.000 0.295 90 V C -1.008 174.768 176.094 -0.531 0.000 1.026 90 V CA -0.897 61.246 62.300 -0.261 0.000 0.856 90 V CB 1.302 33.071 31.823 -0.091 0.000 1.001 90 V HN 0.511 nan 8.190 nan 0.000 0.424 91 F N 1.819 121.734 119.950 -0.059 0.000 2.577 91 F HA 0.932 5.485 4.527 0.043 0.000 0.318 91 F C 0.674 176.291 175.800 -0.306 0.000 1.065 91 F CA -0.691 57.129 58.000 -0.300 0.000 0.929 91 F CB 2.573 41.263 39.000 -0.516 0.000 1.237 91 F HN 0.610 nan 8.300 nan 0.000 0.468 92 G N 1.139 109.791 108.800 -0.247 0.000 2.667 92 G HA2 0.582 4.569 3.960 0.045 0.000 0.298 92 G HA3 0.582 4.569 3.960 0.045 0.000 0.298 92 G C -2.520 172.288 174.900 -0.153 0.000 1.377 92 G CA -0.785 44.245 45.100 -0.118 0.000 0.964 92 G HN 0.585 nan 8.290 nan 0.000 0.493 93 L N 2.184 123.424 121.223 0.028 0.000 2.272 93 L HA 0.631 4.998 4.340 0.045 0.000 0.289 93 L C 1.275 178.182 176.870 0.062 0.000 1.032 93 L CA 1.107 56.001 54.840 0.090 0.000 0.810 93 L CB 0.972 43.112 42.059 0.135 0.000 1.205 93 L HN 1.010 nan 8.230 nan 0.000 0.422 94 S N 3.394 119.127 115.700 0.056 0.000 4.157 94 S HA -0.381 4.116 4.470 0.045 0.000 0.538 94 S C 1.267 175.864 174.600 -0.004 0.000 1.820 94 S CA 2.335 60.592 58.200 0.095 0.000 4.198 94 S CB -1.462 61.901 63.200 0.272 0.000 0.638 94 S HN 0.949 nan 8.310 nan 0.000 0.457 95 L N 2.577 123.791 121.223 -0.015 0.000 1.990 95 L HA 0.063 4.430 4.340 0.045 0.000 0.213 95 L C 2.518 179.265 176.870 -0.205 0.000 1.072 95 L CA 3.179 57.924 54.840 -0.158 0.000 0.755 95 L CB -1.398 40.590 42.059 -0.118 0.000 0.889 95 L HN 0.682 nan 8.230 nan 0.000 0.432 96 G N -1.347 107.471 108.800 0.030 0.000 2.450 96 G HA2 -0.231 3.756 3.960 0.045 0.000 0.220 96 G HA3 -0.231 3.756 3.960 0.045 0.000 0.220 96 G C 1.501 176.451 174.900 0.083 0.000 1.130 96 G CA 0.621 45.846 45.100 0.208 0.000 0.760 96 G HN 0.644 nan 8.290 nan 0.000 0.557 97 G N 0.943 109.726 108.800 -0.029 0.000 2.432 97 G HA2 -0.130 3.857 3.960 0.045 0.000 0.219 97 G HA3 -0.130 3.857 3.960 0.045 0.000 0.219 97 G C 1.725 176.578 174.900 -0.078 0.000 1.135 97 G CA 0.713 45.780 45.100 -0.055 0.000 0.767 97 G HN 0.465 nan 8.290 nan 0.000 0.550 98 I N -0.060 120.384 120.570 -0.210 0.000 2.179 98 I HA -0.143 4.053 4.170 0.045 0.000 0.242 98 I C 2.312 178.317 176.117 -0.187 0.000 1.088 98 I CA 0.972 62.102 61.300 -0.282 0.000 1.357 98 I CB -0.259 37.434 38.000 -0.511 0.000 1.051 98 I HN 0.070 nan 8.210 nan 0.000 0.409 99 F N 0.823 120.836 119.950 0.106 0.000 2.259 99 F HA -0.031 4.524 4.527 0.047 0.000 0.298 99 F C 2.575 178.529 175.800 0.257 0.000 1.088 99 F CA 0.794 58.940 58.000 0.242 0.000 1.358 99 F CB -1.255 37.947 39.000 0.336 0.000 1.040 99 F HN -0.029 nan 8.300 nan 0.000 0.505 100 A N 0.165 123.152 122.820 0.279 0.000 1.877 100 A HA -0.184 4.163 4.320 0.045 0.000 0.216 100 A C 2.250 179.901 177.584 0.112 0.000 1.186 100 A CA 1.680 53.810 52.037 0.155 0.000 0.620 100 A CB -0.583 18.436 19.000 0.032 0.000 0.822 100 A HN 0.173 nan 8.150 nan 0.000 0.443 101 M N -0.545 119.095 119.600 0.067 0.000 2.175 101 M HA -0.063 4.444 4.480 0.045 0.000 0.264 101 M C 2.045 178.371 176.300 0.043 0.000 1.063 101 M CA 1.707 57.030 55.300 0.037 0.000 1.119 101 M CB -1.179 31.423 32.600 0.003 0.000 1.377 101 M HN 0.523 nan 8.290 nan 0.000 0.415 102 K N 0.168 120.587 120.400 0.032 0.000 2.147 102 K HA -0.072 4.275 4.320 0.045 0.000 0.205 102 K C 1.946 178.642 176.600 0.160 0.000 1.049 102 K CA 1.273 57.517 56.287 -0.071 0.000 0.936 102 K CB 0.053 32.288 32.500 -0.441 0.000 0.722 102 K HN 0.231 nan 8.250 nan 0.000 0.446 103 A N 1.310 124.352 122.820 0.370 0.000 1.877 103 A HA -0.143 4.204 4.320 0.045 0.000 0.216 103 A C 2.066 179.767 177.584 0.196 0.000 1.186 103 A CA 1.290 53.567 52.037 0.400 0.000 0.620 103 A CB -0.649 18.544 19.000 0.322 0.000 0.822 103 A HN 0.295 nan 8.150 nan 0.000 0.443 104 L N -0.743 120.550 121.223 0.117 0.000 2.079 104 L HA -0.231 4.136 4.340 0.045 0.000 0.210 104 L C 2.591 179.499 176.870 0.063 0.000 1.081 104 L CA 1.773 56.651 54.840 0.063 0.000 0.752 104 L CB -0.655 41.430 42.059 0.043 0.000 0.896 104 L HN 0.493 nan 8.230 nan 0.000 0.433 105 E N -0.705 119.533 120.200 0.063 0.000 2.106 105 E HA -0.172 4.205 4.350 0.045 0.000 0.192 105 E C 1.875 178.511 176.600 0.060 0.000 0.984 105 E CA 1.846 58.270 56.400 0.040 0.000 0.806 105 E CB 0.074 29.774 29.700 0.001 0.000 0.750 105 E HN 0.601 nan 8.360 nan 0.000 0.458 106 T N -2.844 111.778 114.554 0.114 0.000 2.969 106 T HA 0.240 4.617 4.350 0.045 0.000 0.258 106 T C 0.515 175.312 174.700 0.162 0.000 0.962 106 T CA -0.357 61.827 62.100 0.140 0.000 0.903 106 T CB 0.128 69.107 68.868 0.185 0.000 1.177 106 T HN -0.134 nan 8.240 nan 0.000 0.511 107 L N 3.200 124.528 121.223 0.175 0.000 2.343 107 L HA 0.611 4.978 4.340 0.045 0.000 0.275 107 L C -2.192 174.718 176.870 0.068 0.000 1.056 107 L CA -2.469 52.446 54.840 0.123 0.000 0.804 107 L CB 1.217 43.352 42.059 0.127 0.000 1.203 107 L HN 0.069 nan 8.230 nan 0.000 0.440 108 P HA 0.228 nan 4.420 nan 0.000 0.278 108 P C 0.427 177.732 177.300 0.008 0.000 1.258 108 P CA -0.074 63.039 63.100 0.021 0.000 0.811 108 P CB 1.376 33.086 31.700 0.016 0.000 1.063 109 G N 0.514 109.311 108.800 -0.006 0.000 2.143 109 G HA2 -0.208 3.779 3.960 0.045 0.000 0.249 109 G HA3 -0.208 3.779 3.960 0.045 0.000 0.249 109 G C -0.057 174.818 174.900 -0.042 0.000 0.981 109 G CA -0.087 45.002 45.100 -0.018 0.000 0.665 109 G HN 0.497 nan 8.290 nan 0.000 0.528 110 I N 0.984 121.521 120.570 -0.055 0.000 2.336 110 I HA 0.318 4.515 4.170 0.045 0.000 0.292 110 I C 1.698 177.709 176.117 -0.176 0.000 0.991 110 I CA -0.410 60.824 61.300 -0.110 0.000 1.227 110 I CB 1.570 39.526 38.000 -0.074 0.000 1.366 110 I HN 0.019 nan 8.210 nan 0.000 0.466 111 T N 4.577 118.931 114.554 -0.333 0.000 2.809 111 T HA 0.175 4.552 4.350 0.045 0.000 0.260 111 T C 0.566 175.034 174.700 -0.387 0.000 1.039 111 T CA 1.053 62.905 62.100 -0.414 0.000 1.141 111 T CB 0.160 68.621 68.868 -0.679 0.000 0.869 111 T HN 0.781 nan 8.240 nan 0.000 0.437 112 A N -1.104 121.414 122.820 -0.504 0.000 2.511 112 A HA 0.748 5.094 4.320 0.045 0.000 0.293 112 A C -0.388 177.165 177.584 -0.051 0.000 1.098 112 A CA -0.164 51.801 52.037 -0.120 0.000 0.643 112 A CB 0.720 19.776 19.000 0.094 0.000 1.302 112 A HN 0.615 nan 8.150 nan 0.000 0.446 113 G N -2.131 106.748 108.800 0.131 0.000 2.348 113 G HA2 0.854 4.841 3.960 0.045 0.000 0.296 113 G HA3 0.854 4.841 3.960 0.045 0.000 0.296 113 G C -0.001 174.847 174.900 -0.088 0.000 1.258 113 G CA 0.895 45.791 45.100 -0.340 0.000 0.868 113 G HN 2.668 nan 8.290 nan 0.000 0.488 114 G N -2.274 106.448 108.800 -0.130 0.000 2.368 114 G HA2 0.654 4.641 3.960 0.045 0.000 0.269 114 G HA3 0.654 4.641 3.960 0.045 0.000 0.269 114 G C -1.094 173.826 174.900 0.033 0.000 1.291 114 G CA 0.844 46.003 45.100 0.098 0.000 0.903 114 G HN 2.184 nan 8.290 nan 0.000 0.483 115 V N -2.592 117.346 119.914 0.039 0.000 2.962 115 V HA 0.917 5.064 4.120 0.045 0.000 0.313 115 V C -1.273 174.798 176.094 -0.039 0.000 1.099 115 V CA -1.309 60.919 62.300 -0.120 0.000 0.971 115 V CB 1.761 33.568 31.823 -0.027 0.000 1.028 115 V HN 0.923 nan 8.190 nan 0.000 0.430 116 F N 1.451 121.447 119.950 0.077 0.000 2.402 116 F HA 0.692 5.245 4.527 0.043 0.000 0.355 116 F C 1.103 176.848 175.800 -0.092 0.000 1.123 116 F CA -1.171 56.819 58.000 -0.016 0.000 1.021 116 F CB 1.074 40.023 39.000 -0.085 0.000 1.160 116 F HN 0.761 nan 8.300 nan 0.000 0.451 117 S N 1.620 117.348 115.700 0.048 0.000 3.447 117 S HA -0.199 4.298 4.470 0.045 0.000 0.371 117 S C 0.170 174.802 174.600 0.054 0.000 0.951 117 S CA 0.976 59.157 58.200 -0.033 0.000 1.269 117 S CB -1.095 61.956 63.200 -0.247 0.000 0.919 117 S HN 0.685 nan 8.310 nan 0.000 0.516 118 S N 0.446 116.173 115.700 0.044 0.000 2.312 118 S HA 0.521 5.018 4.470 0.045 0.000 0.173 118 S C -1.964 172.655 174.600 0.033 0.000 1.488 118 S CA -1.239 56.985 58.200 0.040 0.000 1.239 118 S CB 0.756 63.956 63.200 0.001 0.000 1.215 118 S HN 0.094 nan 8.310 nan 0.000 0.438 119 P HA 0.003 nan 4.420 nan 0.000 0.225 119 P C 1.136 178.463 177.300 0.045 0.000 1.148 119 P CA 0.537 63.677 63.100 0.067 0.000 0.779 119 P CB -0.014 31.743 31.700 0.096 0.000 0.780 120 I N -5.326 115.255 120.570 0.017 0.000 4.538 120 I HA -0.261 3.936 4.170 0.045 0.000 0.053 120 I C 0.432 176.549 176.117 -0.000 0.000 0.613 120 I CA 0.878 62.173 61.300 -0.008 0.000 0.944 120 I CB -2.004 35.991 38.000 -0.009 0.000 0.852 120 I HN -0.041 nan 8.210 nan 0.000 0.162 121 L N 4.561 125.796 121.223 0.020 0.000 2.584 121 L HA 0.135 4.502 4.340 0.045 0.000 0.272 121 L C -1.691 175.199 176.870 0.033 0.000 1.195 121 L CA -0.373 54.481 54.840 0.024 0.000 0.920 121 L CB -0.863 41.219 42.059 0.039 0.000 1.173 121 L HN 0.134 nan 8.230 nan 0.000 0.489 122 P HA 0.388 nan 4.420 nan 0.000 0.271 122 P C 0.166 177.494 177.300 0.047 0.000 1.218 122 P CA -0.125 63.002 63.100 0.045 0.000 0.780 122 P CB 1.186 32.907 31.700 0.036 0.000 0.901 123 G N 0.258 109.096 108.800 0.063 0.000 2.706 123 G HA2 0.478 4.465 3.960 0.045 0.000 0.307 123 G HA3 0.478 4.465 3.960 0.045 0.000 0.307 123 G C -1.242 173.635 174.900 -0.038 0.000 1.307 123 G CA -0.784 44.330 45.100 0.022 0.000 0.790 123 G HN 0.423 nan 8.290 nan 0.000 0.503 124 K N -0.174 120.177 120.400 -0.082 0.000 2.430 124 K HA 0.439 4.786 4.320 0.045 0.000 0.280 124 K C -0.136 176.340 176.600 -0.207 0.000 1.063 124 K CA 0.211 56.378 56.287 -0.200 0.000 1.071 124 K CB -0.350 32.066 32.500 -0.141 0.000 0.899 124 K HN 1.294 nan 8.250 nan 0.000 0.473 125 H N -1.468 117.455 119.070 -0.245 0.000 2.907 125 H HA 0.578 5.162 4.556 0.046 0.000 0.361 125 H C -0.696 174.372 175.328 -0.435 0.000 1.194 125 H CA -1.286 54.604 56.048 -0.263 0.000 1.152 125 H CB 1.083 30.782 29.762 -0.105 0.000 1.867 125 H HN 0.736 nan 8.280 nan 0.000 0.561 126 H N 0.491 119.715 119.070 0.256 0.000 2.587 126 H HA 0.285 4.868 4.556 0.044 0.000 0.245 126 H C 0.417 175.862 175.328 0.195 0.000 1.238 126 H CA -0.101 56.056 56.048 0.182 0.000 0.963 126 H CB 0.151 29.968 29.762 0.091 0.000 1.904 126 H HN 0.438 nan 8.280 nan 0.000 0.584 127 L N -0.421 121.013 121.223 0.350 0.000 2.418 127 L HA -0.032 4.335 4.340 0.045 0.000 0.218 127 L C 1.654 178.695 176.870 0.285 0.000 1.125 127 L CA 0.303 55.267 54.840 0.207 0.000 0.835 127 L CB 0.071 42.103 42.059 -0.046 0.000 0.953 127 L HN 0.309 nan 8.230 nan 0.000 0.454 128 V N 0.614 120.699 119.914 0.285 0.000 2.244 128 V HA -0.127 4.020 4.120 0.045 0.000 0.244 128 V C -0.158 176.083 176.094 0.246 0.000 1.042 128 V CA 1.806 64.251 62.300 0.241 0.000 1.006 128 V CB -1.535 30.395 31.823 0.178 0.000 0.641 128 V HN 0.327 nan 8.190 nan 0.000 0.446 129 P HA -0.107 nan 4.420 nan 0.000 0.216 129 P C 1.713 179.124 177.300 0.185 0.000 1.150 129 P CA 1.841 65.050 63.100 0.182 0.000 0.837 129 P CB -0.340 31.454 31.700 0.157 0.000 0.786 130 G N -0.980 107.940 108.800 0.201 0.000 2.421 130 G HA2 -0.290 3.697 3.960 0.045 0.000 0.216 130 G HA3 -0.290 3.697 3.960 0.045 0.000 0.216 130 G C 1.447 176.467 174.900 0.201 0.000 1.171 130 G CA 0.377 45.577 45.100 0.167 0.000 0.775 130 G HN 0.204 nan 8.290 nan 0.000 0.543 131 F N 1.026 121.055 119.950 0.131 0.000 2.102 131 F HA 0.013 4.565 4.527 0.043 0.000 0.298 131 F C 2.551 178.456 175.800 0.176 0.000 1.105 131 F CA 1.188 59.272 58.000 0.140 0.000 1.239 131 F CB -0.069 39.020 39.000 0.148 0.000 0.991 131 F HN 0.033 nan 8.300 nan 0.000 0.474 132 L N -0.261 121.203 121.223 0.402 0.000 2.046 132 L HA -0.254 4.113 4.340 0.045 0.000 0.208 132 L C 2.540 179.497 176.870 0.145 0.000 1.077 132 L CA 1.433 56.437 54.840 0.273 0.000 0.747 132 L CB -0.912 41.276 42.059 0.215 0.000 0.896 132 L HN -0.117 nan 8.230 nan 0.000 0.432 133 K N -0.893 119.585 120.400 0.131 0.000 2.057 133 K HA -0.222 4.125 4.320 0.045 0.000 0.207 133 K C 1.889 178.536 176.600 0.078 0.000 1.049 133 K CA 1.450 57.790 56.287 0.088 0.000 0.931 133 K CB -0.843 31.703 32.500 0.076 0.000 0.714 133 K HN 0.460 nan 8.250 nan 0.000 0.440 134 Y N 1.109 121.369 120.300 -0.066 0.000 2.097 134 Y HA -0.210 4.363 4.550 0.038 0.000 0.282 134 Y C 2.329 178.156 175.900 -0.122 0.000 1.152 134 Y CA 1.472 59.498 58.100 -0.123 0.000 1.136 134 Y CB -0.829 37.460 38.460 -0.285 0.000 0.975 134 Y HN 0.139 nan 8.280 nan 0.000 0.498 135 A N 0.254 122.909 122.820 -0.276 0.000 1.908 135 A HA -0.262 4.085 4.320 0.045 0.000 0.218 135 A C 2.256 179.716 177.584 -0.206 0.000 1.181 135 A CA 1.938 53.790 52.037 -0.308 0.000 0.627 135 A CB -1.052 17.910 19.000 -0.064 0.000 0.818 135 A HN 0.688 nan 8.150 nan 0.000 0.445 136 E N -1.658 118.494 120.200 -0.080 0.000 2.085 136 E HA -0.261 4.116 4.350 0.045 0.000 0.194 136 E C 1.836 178.403 176.600 -0.056 0.000 0.994 136 E CA 1.598 57.973 56.400 -0.042 0.000 0.801 136 E CB -0.338 29.372 29.700 0.016 0.000 0.743 136 E HN 0.721 nan 8.360 nan 0.000 0.453 137 Y N 0.388 120.580 120.300 -0.179 0.000 2.200 137 Y HA -0.197 4.380 4.550 0.044 0.000 0.290 137 Y C 2.029 177.783 175.900 -0.243 0.000 1.137 137 Y CA 1.609 59.602 58.100 -0.178 0.000 1.163 137 Y CB -0.041 38.326 38.460 -0.156 0.000 0.988 137 Y HN 0.091 nan 8.280 nan 0.000 0.518 138 M N 0.353 119.692 119.600 -0.436 0.000 2.132 138 M HA -0.197 4.310 4.480 0.045 0.000 0.263 138 M C 1.667 177.712 176.300 -0.425 0.000 1.065 138 M CA 1.292 56.262 55.300 -0.549 0.000 1.122 138 M CB -1.338 30.867 32.600 -0.659 0.000 1.365 138 M HN 0.337 nan 8.290 nan 0.000 0.411 139 N N -0.168 118.347 118.700 -0.309 0.000 2.166 139 N HA -0.128 4.639 4.740 0.045 0.000 0.186 139 N C 1.966 177.354 175.510 -0.204 0.000 1.019 139 N CA 1.091 54.010 53.050 -0.218 0.000 0.856 139 N CB -0.624 37.778 38.487 -0.143 0.000 0.993 139 N HN 0.248 nan 8.380 nan 0.000 0.426 140 R N 0.799 121.166 120.500 -0.221 0.000 2.115 140 R HA 0.155 4.522 4.340 0.045 0.000 0.230 140 R C 2.376 178.534 176.300 -0.238 0.000 1.111 140 R CA 0.425 56.410 56.100 -0.192 0.000 0.976 140 R CB -0.973 29.233 30.300 -0.156 0.000 0.870 140 R HN 0.325 nan 8.270 nan 0.000 0.445 141 L N -0.360 120.646 121.223 -0.362 0.000 2.056 141 L HA 0.103 4.470 4.340 0.045 0.000 0.207 141 L C 2.691 179.436 176.870 -0.209 0.000 1.078 141 L CA 1.631 56.282 54.840 -0.316 0.000 0.749 141 L CB -0.511 41.300 42.059 -0.414 0.000 0.901 141 L HN 0.425 nan 8.230 nan 0.000 0.433 142 A N -0.638 122.044 122.820 -0.231 0.000 2.238 142 A HA 0.236 4.583 4.320 0.045 0.000 0.208 142 A C 1.629 179.138 177.584 -0.125 0.000 1.177 142 A CA 0.653 52.583 52.037 -0.179 0.000 0.804 142 A CB -0.486 18.381 19.000 -0.222 0.000 0.823 142 A HN 0.518 nan 8.150 nan 0.000 0.482 143 G N -1.970 106.759 108.800 -0.120 0.000 2.249 143 G HA2 0.027 4.013 3.960 0.045 0.000 0.273 143 G HA3 0.027 4.013 3.960 0.045 0.000 0.273 143 G C 0.264 175.117 174.900 -0.077 0.000 1.036 143 G CA 1.150 46.198 45.100 -0.086 0.000 0.824 143 G HN 1.260 nan 8.290 nan 0.000 0.504 144 K N -0.252 120.092 120.400 -0.094 0.000 2.123 144 K HA 0.915 5.262 4.320 0.045 0.000 0.248 144 K C 0.901 177.462 176.600 -0.065 0.000 0.969 144 K CA 0.337 56.577 56.287 -0.078 0.000 0.882 144 K CB 0.975 33.419 32.500 -0.094 0.000 1.080 144 K HN 1.664 nan 8.250 nan 0.000 0.441 145 S N -0.196 115.477 115.700 -0.046 0.000 2.600 145 S HA 0.219 4.716 4.470 0.045 0.000 0.265 145 S C 0.087 174.670 174.600 -0.029 0.000 1.325 145 S CA -0.117 58.063 58.200 -0.032 0.000 1.002 145 S CB 0.705 63.894 63.200 -0.019 0.000 0.921 145 S HN 0.735 nan 8.310 nan 0.000 0.554 146 D N -0.154 120.236 120.400 -0.016 0.000 2.424 146 D HA 0.118 4.785 4.640 0.045 0.000 0.244 146 D C 0.220 176.526 176.300 0.011 0.000 1.134 146 D CA 0.203 54.201 54.000 -0.004 0.000 0.881 146 D CB 0.486 41.290 40.800 0.007 0.000 1.191 146 D HN 0.663 nan 8.370 nan 0.000 0.445 147 E N 1.127 121.342 120.200 0.025 0.000 2.651 147 E HA 0.027 4.404 4.350 0.045 0.000 0.208 147 E C 1.264 177.911 176.600 0.078 0.000 0.997 147 E CA -0.080 56.348 56.400 0.047 0.000 1.020 147 E CB 0.412 30.139 29.700 0.045 0.000 1.052 147 E HN 0.538 nan 8.360 nan 0.000 0.465 148 S N -0.125 115.620 115.700 0.075 0.000 2.370 148 S HA -0.214 4.283 4.470 0.045 0.000 0.226 148 S C 2.013 176.664 174.600 0.086 0.000 1.033 148 S CA 1.663 59.919 58.200 0.094 0.000 1.011 148 S CB -0.515 62.732 63.200 0.078 0.000 0.852 148 S HN 0.101 nan 8.310 nan 0.000 0.457 149 T N 2.331 116.925 114.554 0.066 0.000 2.777 149 T HA -0.095 4.282 4.350 0.045 0.000 0.266 149 T C 2.040 176.783 174.700 0.072 0.000 1.040 149 T CA 1.653 63.787 62.100 0.057 0.000 1.141 149 T CB -0.431 68.462 68.868 0.041 0.000 0.868 149 T HN 0.541 nan 8.240 nan 0.000 0.444 150 Q N 0.231 120.086 119.800 0.091 0.000 2.084 150 Q HA -0.020 4.346 4.340 0.045 0.000 0.202 150 Q C 2.343 178.463 176.000 0.199 0.000 0.978 150 Q CA 1.283 57.168 55.803 0.137 0.000 0.844 150 Q CB -0.380 28.433 28.738 0.125 0.000 0.898 150 Q HN 0.510 nan 8.270 nan 0.000 0.426 151 I N 0.421 121.090 120.570 0.165 0.000 2.226 151 I HA -0.288 3.909 4.170 0.045 0.000 0.245 151 I C 1.948 178.135 176.117 0.115 0.000 1.100 151 I CA 1.071 62.470 61.300 0.165 0.000 1.374 151 I CB -0.140 37.981 38.000 0.203 0.000 1.057 151 I HN 0.207 nan 8.210 nan 0.000 0.413 152 L N 0.269 121.544 121.223 0.088 0.000 2.376 152 L HA -0.094 4.273 4.340 0.045 0.000 0.219 152 L C 2.638 179.517 176.870 0.014 0.000 1.133 152 L CA 0.635 55.502 54.840 0.046 0.000 0.816 152 L CB -0.526 41.559 42.059 0.043 0.000 0.933 152 L HN 0.221 nan 8.230 nan 0.000 0.449 153 A N -0.971 121.854 122.820 0.007 0.000 2.014 153 A HA -0.155 4.192 4.320 0.045 0.000 0.218 153 A C 1.738 179.166 177.584 -0.261 0.000 1.163 153 A CA 1.318 53.274 52.037 -0.135 0.000 0.652 153 A CB -0.324 18.560 19.000 -0.193 0.000 0.808 153 A HN 0.414 nan 8.150 nan 0.000 0.449 154 Y N -2.360 117.924 120.300 -0.027 0.000 2.559 154 Y HA 0.182 4.763 4.550 0.052 0.000 0.279 154 Y C 1.932 177.792 175.900 -0.066 0.000 1.117 154 Y CA 0.221 58.299 58.100 -0.037 0.000 1.263 154 Y CB -0.120 38.323 38.460 -0.028 0.000 1.230 154 Y HN 0.245 nan 8.280 nan 0.000 0.528 155 L N 1.743 122.990 121.223 0.040 0.000 2.012 155 L HA -0.079 4.288 4.340 0.045 0.000 0.210 155 L C -0.935 175.922 176.870 -0.022 0.000 1.073 155 L CA 2.151 56.940 54.840 -0.086 0.000 0.748 155 L CB -1.575 40.366 42.059 -0.196 0.000 0.891 155 L HN -0.011 nan 8.230 nan 0.000 0.431 156 P HA -0.099 nan 4.420 nan 0.000 0.216 156 P C 1.623 178.928 177.300 0.008 0.000 1.150 156 P CA 1.779 64.885 63.100 0.010 0.000 0.837 156 P CB -0.396 31.306 31.700 0.003 0.000 0.786 157 G N -0.332 108.471 108.800 0.005 0.000 2.402 157 G HA2 -0.278 3.709 3.960 0.045 0.000 0.216 157 G HA3 -0.278 3.709 3.960 0.045 0.000 0.216 157 G C 1.686 176.596 174.900 0.017 0.000 1.162 157 G CA 0.632 45.736 45.100 0.007 0.000 0.777 157 G HN 0.308 nan 8.290 nan 0.000 0.539 158 Q N -0.371 119.449 119.800 0.035 0.000 2.123 158 Q HA 0.097 4.464 4.340 0.045 0.000 0.199 158 Q C 2.551 178.532 176.000 -0.031 0.000 0.966 158 Q CA 0.591 56.412 55.803 0.030 0.000 0.845 158 Q CB -0.180 28.620 28.738 0.105 0.000 0.907 158 Q HN 0.482 nan 8.270 nan 0.000 0.439 159 L N 0.094 121.288 121.223 -0.048 0.000 2.046 159 L HA -0.176 4.191 4.340 0.045 0.000 0.208 159 L C 2.544 179.394 176.870 -0.034 0.000 1.077 159 L CA 1.028 55.814 54.840 -0.090 0.000 0.747 159 L CB -0.626 41.421 42.059 -0.020 0.000 0.896 159 L HN 0.306 nan 8.230 nan 0.000 0.432 160 A N 0.035 122.855 122.820 0.000 0.000 1.902 160 A HA -0.175 4.172 4.320 0.045 0.000 0.217 160 A C 2.533 180.120 177.584 0.006 0.000 1.181 160 A CA 1.731 53.774 52.037 0.009 0.000 0.623 160 A CB -0.660 18.345 19.000 0.008 0.000 0.818 160 A HN 0.409 nan 8.150 nan 0.000 0.443 161 A N -0.136 122.685 122.820 0.001 0.000 1.902 161 A HA -0.069 4.278 4.320 0.045 0.000 0.217 161 A C 2.114 179.720 177.584 0.035 0.000 1.181 161 A CA 1.515 53.560 52.037 0.014 0.000 0.623 161 A CB -0.577 18.419 19.000 -0.007 0.000 0.818 161 A HN 0.502 nan 8.150 nan 0.000 0.443 162 I N -0.233 120.330 120.570 -0.011 0.000 2.202 162 I HA -0.226 3.971 4.170 0.045 0.000 0.242 162 I C 1.944 178.061 176.117 0.001 0.000 1.091 162 I CA 1.446 62.729 61.300 -0.029 0.000 1.368 162 I CB -0.451 37.457 38.000 -0.154 0.000 1.058 162 I HN 0.220 nan 8.210 nan 0.000 0.410 163 D N 0.390 120.782 120.400 -0.013 0.000 2.123 163 D HA -0.260 4.407 4.640 0.045 0.000 0.196 163 D C 2.051 178.363 176.300 0.020 0.000 0.992 163 D CA 1.286 55.290 54.000 0.006 0.000 0.833 163 D CB -0.304 40.510 40.800 0.024 0.000 0.954 163 D HN 0.411 nan 8.370 nan 0.000 0.455 164 Q N -0.643 119.176 119.800 0.031 0.000 2.061 164 Q HA -0.189 4.178 4.340 0.045 0.000 0.204 164 Q C 2.210 178.222 176.000 0.020 0.000 0.984 164 Q CA 1.136 56.951 55.803 0.019 0.000 0.846 164 Q CB -0.334 28.419 28.738 0.025 0.000 0.902 164 Q HN 0.273 nan 8.270 nan 0.000 0.421 165 F N 0.543 120.450 119.950 -0.073 0.000 2.095 165 F HA -0.197 4.359 4.527 0.049 0.000 0.298 165 F C 2.112 177.830 175.800 -0.137 0.000 1.104 165 F CA 1.574 59.517 58.000 -0.095 0.000 1.232 165 F CB -0.387 38.575 39.000 -0.065 0.000 0.987 165 F HN 0.206 nan 8.300 nan 0.000 0.475 166 A N -0.269 122.614 122.820 0.105 0.000 1.902 166 A HA -0.228 4.119 4.320 0.045 0.000 0.217 166 A C 2.218 179.760 177.584 -0.071 0.000 1.181 166 A CA 2.390 54.426 52.037 -0.002 0.000 0.623 166 A CB -1.622 17.367 19.000 -0.019 0.000 0.818 166 A HN 0.531 nan 8.150 nan 0.000 0.443 167 T N -3.243 111.271 114.554 -0.066 0.000 2.833 167 T HA -0.134 4.243 4.350 0.045 0.000 0.269 167 T C 1.775 176.407 174.700 -0.113 0.000 1.054 167 T CA 2.062 64.119 62.100 -0.071 0.000 1.135 167 T CB -0.975 67.863 68.868 -0.051 0.000 0.869 167 T HN 0.326 nan 8.240 nan 0.000 0.466 168 T N 1.870 116.316 114.554 -0.180 0.000 2.777 168 T HA -0.026 4.351 4.350 0.045 0.000 0.266 168 T C 2.149 176.706 174.700 -0.238 0.000 1.040 168 T CA 1.261 63.223 62.100 -0.231 0.000 1.141 168 T CB -0.591 68.070 68.868 -0.345 0.000 0.868 168 T HN 0.278 nan 8.240 nan 0.000 0.444 169 V N 1.880 121.626 119.914 -0.280 0.000 2.332 169 V HA -0.189 3.958 4.120 0.045 0.000 0.248 169 V C 2.906 178.927 176.094 -0.122 0.000 1.055 169 V CA 1.716 63.887 62.300 -0.215 0.000 1.038 169 V CB -1.276 30.436 31.823 -0.185 0.000 0.651 169 V HN 0.528 nan 8.190 nan 0.000 0.450 170 A N 0.139 122.902 122.820 -0.095 0.000 1.902 170 A HA -0.121 4.226 4.320 0.045 0.000 0.217 170 A C 2.389 179.942 177.584 -0.050 0.000 1.181 170 A CA 2.074 54.078 52.037 -0.055 0.000 0.623 170 A CB -0.790 18.186 19.000 -0.039 0.000 0.818 170 A HN 0.601 nan 8.150 nan 0.000 0.443 171 A N -0.799 121.981 122.820 -0.066 0.000 2.067 171 A HA -0.080 4.267 4.320 0.045 0.000 0.219 171 A C 1.317 178.869 177.584 -0.054 0.000 1.158 171 A CA 1.610 53.613 52.037 -0.056 0.000 0.661 171 A CB -0.280 18.681 19.000 -0.065 0.000 0.801 171 A HN 0.402 nan 8.150 nan 0.000 0.452 172 D N -0.614 119.745 120.400 -0.068 0.000 2.342 172 D HA 0.183 4.850 4.640 0.045 0.000 0.221 172 D C 1.439 177.717 176.300 -0.036 0.000 1.101 172 D CA -0.010 53.956 54.000 -0.057 0.000 0.837 172 D CB 0.155 40.906 40.800 -0.082 0.000 0.938 172 D HN 0.406 nan 8.370 nan 0.000 0.508 173 L N 1.344 122.551 121.223 -0.027 0.000 2.191 173 L HA -0.160 4.207 4.340 0.045 0.000 0.212 173 L C 2.284 179.156 176.870 0.003 0.000 1.103 173 L CA 0.805 55.640 54.840 -0.008 0.000 0.769 173 L CB -0.411 41.648 42.059 0.000 0.000 0.908 173 L HN 0.170 nan 8.230 nan 0.000 0.438 174 N N 0.895 119.594 118.700 -0.002 0.000 2.348 174 N HA -0.211 4.556 4.740 0.045 0.000 0.185 174 N C 1.691 177.205 175.510 0.007 0.000 1.019 174 N CA 1.239 54.291 53.050 0.004 0.000 0.880 174 N CB -0.373 38.113 38.487 -0.001 0.000 0.965 174 N HN 0.424 nan 8.380 nan 0.000 0.437 175 L N 0.990 122.214 121.223 0.002 0.000 2.376 175 L HA 0.070 4.437 4.340 0.045 0.000 0.219 175 L C 0.498 177.378 176.870 0.017 0.000 1.133 175 L CA 0.086 54.930 54.840 0.007 0.000 0.816 175 L CB -0.081 41.979 42.059 0.001 0.000 0.933 175 L HN -0.058 nan 8.230 nan 0.000 0.449 176 V N 1.639 121.566 119.914 0.021 0.000 2.446 176 V HA -0.007 4.139 4.120 0.045 0.000 0.276 176 V C 1.026 177.143 176.094 0.038 0.000 1.030 176 V CA 0.236 62.556 62.300 0.033 0.000 1.033 176 V CB 0.749 32.596 31.823 0.041 0.000 0.993 176 V HN 0.253 nan 8.190 nan 0.000 0.477 177 K N 2.720 123.141 120.400 0.036 0.000 2.348 177 K HA 0.177 4.524 4.320 0.045 0.000 0.194 177 K C 0.668 177.295 176.600 0.046 0.000 1.052 177 K CA 0.115 56.424 56.287 0.037 0.000 1.004 177 K CB 0.306 32.821 32.500 0.025 0.000 0.873 177 K HN 0.646 nan 8.250 nan 0.000 0.523 178 Q N 1.480 121.309 119.800 0.049 0.000 2.394 178 Q HA 0.150 4.517 4.340 0.045 0.000 0.248 178 Q C -2.446 173.627 176.000 0.123 0.000 0.992 178 Q CA -1.706 54.131 55.803 0.057 0.000 0.888 178 Q CB -0.162 28.595 28.738 0.032 0.000 1.257 178 Q HN -0.094 nan 8.270 nan 0.000 0.462 179 P HA -0.050 nan 4.420 nan 0.000 0.264 179 P C -1.012 176.585 177.300 0.496 0.000 1.183 179 P CA 0.417 63.695 63.100 0.297 0.000 0.763 179 P CB 0.561 32.382 31.700 0.202 0.000 0.807 180 T N 3.742 118.580 114.554 0.475 0.000 2.848 180 T HA 0.449 4.826 4.350 0.045 0.000 0.285 180 T C -0.903 173.912 174.700 0.192 0.000 0.995 180 T CA -0.244 62.056 62.100 0.335 0.000 0.970 180 T CB 0.519 69.497 68.868 0.184 0.000 0.976 180 T HN 0.127 nan 8.240 nan 0.000 0.441 181 F N 3.797 123.601 119.950 -0.242 0.000 2.420 181 F HA 0.711 5.265 4.527 0.045 0.000 0.342 181 F C -0.833 174.911 175.800 -0.092 0.000 1.113 181 F CA -1.015 56.740 58.000 -0.409 0.000 1.059 181 F CB 0.552 39.086 39.000 -0.777 0.000 1.128 181 F HN 0.432 nan 8.300 nan 0.000 0.475 182 I N 5.597 125.834 120.570 -0.555 0.000 2.439 182 I HA 0.426 4.623 4.170 0.045 0.000 0.285 182 I C -0.035 175.687 176.117 -0.659 0.000 1.021 182 I CA -0.655 60.420 61.300 -0.374 0.000 1.091 182 I CB 1.690 39.569 38.000 -0.201 0.000 1.242 182 I HN 0.745 nan 8.210 nan 0.000 0.439 183 G N 4.300 113.001 108.800 -0.166 0.000 2.470 183 G HA2 0.633 4.620 3.960 0.045 0.000 0.320 183 G HA3 0.633 4.620 3.960 0.045 0.000 0.320 183 G C -1.289 173.592 174.900 -0.031 0.000 1.245 183 G CA -0.296 44.844 45.100 0.067 0.000 0.935 183 G HN 0.427 nan 8.290 nan 0.000 0.476 184 Q N 1.007 120.692 119.800 -0.191 0.000 2.305 184 Q HA 0.644 5.011 4.340 0.045 0.000 0.271 184 Q C -0.280 175.392 176.000 -0.547 0.000 1.046 184 Q CA -0.571 55.006 55.803 -0.377 0.000 0.798 184 Q CB 1.897 30.312 28.738 -0.537 0.000 1.286 184 Q HN 0.889 nan 8.270 nan 0.000 0.435 185 A N 2.141 124.727 122.820 -0.391 0.000 2.477 185 A HA 0.493 4.840 4.320 0.045 0.000 0.246 185 A C 0.980 178.212 177.584 -0.586 0.000 1.078 185 A CA 0.438 52.267 52.037 -0.348 0.000 0.770 185 A CB 0.156 19.064 19.000 -0.154 0.000 1.011 185 A HN 0.989 nan 8.150 nan 0.000 0.494 186 G N 0.329 108.838 108.800 -0.486 0.000 2.880 186 G HA2 0.164 4.150 3.960 0.045 0.000 0.209 186 G HA3 0.164 4.150 3.960 0.045 0.000 0.209 186 G C 0.518 175.491 174.900 0.122 0.000 1.157 186 G CA 0.189 45.178 45.100 -0.185 0.000 0.779 186 G HN 0.626 nan 8.290 nan 0.000 0.539 187 Q N 1.235 121.063 119.800 0.047 0.000 2.470 187 Q HA 0.133 4.500 4.340 0.045 0.000 0.389 187 Q C -1.219 174.825 176.000 0.073 0.000 0.888 187 Q CA -0.320 55.535 55.803 0.087 0.000 1.106 187 Q CB 0.986 29.769 28.738 0.075 0.000 1.368 187 Q HN 0.248 nan 8.270 nan 0.000 0.403 188 D N 2.288 122.736 120.400 0.080 0.000 2.338 188 D HA -0.023 4.644 4.640 0.045 0.000 0.255 188 D C 1.086 177.460 176.300 0.122 0.000 1.237 188 D CA 0.185 54.251 54.000 0.111 0.000 0.883 188 D CB 1.035 41.910 40.800 0.124 0.000 1.087 188 D HN 0.224 nan 8.370 nan 0.000 0.485 189 E N 4.187 124.444 120.200 0.095 0.000 2.442 189 E HA -0.052 4.325 4.350 0.045 0.000 0.195 189 E C 1.123 177.792 176.600 0.115 0.000 1.030 189 E CA 0.268 56.706 56.400 0.062 0.000 0.869 189 E CB 0.114 29.820 29.700 0.011 0.000 0.857 189 E HN 0.516 nan 8.360 nan 0.000 0.505 190 L N 0.594 121.850 121.223 0.055 0.000 2.467 190 L HA 0.172 4.539 4.340 0.045 0.000 0.213 190 L C 0.951 177.839 176.870 0.030 0.000 1.053 190 L CA 0.213 55.045 54.840 -0.014 0.000 0.847 190 L CB 0.854 42.678 42.059 -0.392 0.000 1.075 190 L HN -0.009 nan 8.230 nan 0.000 0.479 191 V N -4.474 115.450 119.914 0.017 0.000 3.001 191 V HA 0.464 4.611 4.120 0.045 0.000 0.314 191 V C -0.941 175.235 176.094 0.137 0.000 1.099 191 V CA -1.006 61.345 62.300 0.085 0.000 0.989 191 V CB 2.083 33.953 31.823 0.079 0.000 1.040 191 V HN -0.055 nan 8.190 nan 0.000 0.434 192 D N 2.172 122.650 120.400 0.131 0.000 2.383 192 D HA 0.300 4.967 4.640 0.045 0.000 0.245 192 D C 1.394 177.813 176.300 0.198 0.000 1.263 192 D CA 0.840 54.933 54.000 0.155 0.000 0.936 192 D CB 0.993 41.863 40.800 0.118 0.000 1.053 192 D HN 0.874 nan 8.370 nan 0.000 0.507 193 G N 3.981 112.927 108.800 0.244 0.000 2.462 193 G HA2 -0.292 3.695 3.960 0.045 0.000 0.220 193 G HA3 -0.292 3.695 3.960 0.045 0.000 0.220 193 G C 1.585 176.786 174.900 0.502 0.000 1.121 193 G CA 0.299 45.586 45.100 0.312 0.000 0.758 193 G HN 0.494 nan 8.290 nan 0.000 0.559 194 R N -0.752 120.025 120.500 0.462 0.000 2.127 194 R HA -0.043 4.324 4.340 0.045 0.000 0.238 194 R C 2.160 178.706 176.300 0.410 0.000 1.134 194 R CA 0.686 57.075 56.100 0.482 0.000 0.975 194 R CB -0.330 30.143 30.300 0.287 0.000 0.865 194 R HN 0.258 nan 8.270 nan 0.000 0.447 195 L N 0.240 121.626 121.223 0.272 0.000 2.275 195 L HA -0.062 4.305 4.340 0.045 0.000 0.215 195 L C 2.326 179.315 176.870 0.198 0.000 1.119 195 L CA 1.385 56.345 54.840 0.199 0.000 0.790 195 L CB -0.989 41.153 42.059 0.138 0.000 0.919 195 L HN 0.156 nan 8.230 nan 0.000 0.443 196 A N -1.375 121.577 122.820 0.219 0.000 1.978 196 A HA -0.237 4.110 4.320 0.045 0.000 0.220 196 A C 2.111 179.834 177.584 0.233 0.000 1.170 196 A CA 1.438 53.598 52.037 0.205 0.000 0.636 196 A CB -0.772 18.343 19.000 0.191 0.000 0.810 196 A HN 0.418 nan 8.150 nan 0.000 0.448 197 Y N -0.134 120.334 120.300 0.280 0.000 2.242 197 Y HA -0.179 4.398 4.550 0.045 0.000 0.291 197 Y C 2.708 178.619 175.900 0.018 0.000 1.137 197 Y CA 1.632 59.753 58.100 0.035 0.000 1.181 197 Y CB -0.389 38.034 38.460 -0.061 0.000 0.989 197 Y HN 0.388 nan 8.280 nan 0.000 0.527 198 Q N -0.619 119.300 119.800 0.198 0.000 2.123 198 Q HA -0.156 4.210 4.340 0.045 0.000 0.199 198 Q C 2.235 178.289 176.000 0.090 0.000 0.966 198 Q CA 1.182 57.053 55.803 0.114 0.000 0.845 198 Q CB -0.351 28.444 28.738 0.096 0.000 0.907 198 Q HN 0.425 nan 8.270 nan 0.000 0.439 199 L N 1.322 122.609 121.223 0.107 0.000 1.989 199 L HA -0.231 4.136 4.340 0.045 0.000 0.211 199 L C 2.423 179.348 176.870 0.092 0.000 1.071 199 L CA 1.897 56.791 54.840 0.090 0.000 0.749 199 L CB -0.605 41.513 42.059 0.099 0.000 0.890 199 L HN 0.078 nan 8.230 nan 0.000 0.431 200 R N -0.553 120.019 120.500 0.121 0.000 2.094 200 R HA -0.215 4.152 4.340 0.045 0.000 0.239 200 R C 1.845 178.172 176.300 0.046 0.000 1.137 200 R CA 2.235 58.391 56.100 0.094 0.000 0.943 200 R CB -0.531 29.785 30.300 0.027 0.000 0.850 200 R HN 0.471 nan 8.270 nan 0.000 0.433 201 D N -0.106 120.315 120.400 0.034 0.000 2.219 201 D HA -0.069 4.598 4.640 0.045 0.000 0.205 201 D C 1.520 177.834 176.300 0.022 0.000 0.970 201 D CA 1.223 55.233 54.000 0.018 0.000 0.851 201 D CB -0.062 40.746 40.800 0.013 0.000 0.943 201 D HN 0.421 nan 8.370 nan 0.000 0.488 202 A N 0.206 123.045 122.820 0.031 0.000 2.119 202 A HA 0.026 4.373 4.320 0.045 0.000 0.216 202 A C 1.503 179.103 177.584 0.026 0.000 1.152 202 A CA 0.141 52.193 52.037 0.024 0.000 0.708 202 A CB -0.369 18.646 19.000 0.024 0.000 0.805 202 A HN 0.183 nan 8.150 nan 0.000 0.460 203 L N 1.535 122.780 121.223 0.037 0.000 2.533 203 L HA 0.133 4.500 4.340 0.045 0.000 0.239 203 L C 1.429 178.323 176.870 0.038 0.000 1.376 203 L CA -0.267 54.599 54.840 0.042 0.000 1.240 203 L CB -0.324 41.772 42.059 0.062 0.000 1.487 203 L HN 0.602 nan 8.230 nan 0.000 0.419 204 I N -3.023 117.564 120.570 0.027 0.000 2.676 204 I HA -0.089 4.107 4.170 0.045 0.000 0.259 204 I C 1.310 177.443 176.117 0.026 0.000 1.194 204 I CA 1.192 62.505 61.300 0.023 0.000 1.473 204 I CB -0.117 37.891 38.000 0.014 0.000 1.096 204 I HN 0.383 nan 8.210 nan 0.000 0.443 205 N N 1.613 120.330 118.700 0.029 0.000 2.184 205 N HA 0.316 5.083 4.740 0.045 0.000 0.206 205 N C 0.544 176.079 175.510 0.041 0.000 1.151 205 N CA 0.290 53.358 53.050 0.030 0.000 0.878 205 N CB 0.710 39.211 38.487 0.023 0.000 1.014 205 N HN 0.399 nan 8.380 nan 0.000 0.512 206 A N 0.672 123.524 122.820 0.053 0.000 2.511 206 A HA 0.464 4.810 4.320 0.045 0.000 0.242 206 A C 1.517 179.147 177.584 0.077 0.000 1.069 206 A CA 0.254 52.335 52.037 0.073 0.000 0.763 206 A CB 0.380 19.436 19.000 0.094 0.000 1.001 206 A HN 0.248 nan 8.150 nan 0.000 0.498 207 A N 2.806 125.675 122.820 0.080 0.000 1.940 207 A HA 0.047 4.393 4.320 0.045 0.000 0.219 207 A C 1.187 178.828 177.584 0.095 0.000 1.176 207 A CA 1.876 53.958 52.037 0.075 0.000 0.631 207 A CB -0.255 18.785 19.000 0.067 0.000 0.814 207 A HN 1.120 nan 8.150 nan 0.000 0.446 208 R N -3.420 117.161 120.500 0.135 0.000 2.692 208 R HA 0.613 4.979 4.340 0.045 0.000 0.269 208 R C -2.119 174.303 176.300 0.204 0.000 1.030 208 R CA -0.804 55.391 56.100 0.158 0.000 0.882 208 R CB 1.311 31.718 30.300 0.178 0.000 1.250 208 R HN -0.063 nan 8.270 nan 0.000 0.465 209 V N 1.600 121.620 119.914 0.177 0.000 2.376 209 V HA 0.242 4.389 4.120 0.045 0.000 0.287 209 V C -1.053 175.142 176.094 0.169 0.000 1.015 209 V CA -0.578 61.827 62.300 0.176 0.000 0.834 209 V CB 1.440 33.339 31.823 0.126 0.000 1.001 209 V HN 0.773 nan 8.190 nan 0.000 0.428 210 D N 4.218 124.726 120.400 0.179 0.000 2.428 210 D HA 0.261 4.928 4.640 0.045 0.000 0.221 210 D C -0.907 175.294 176.300 -0.164 0.000 1.123 210 D CA -0.166 53.904 54.000 0.117 0.000 0.869 210 D CB 0.629 41.663 40.800 0.389 0.000 1.032 210 D HN 0.321 nan 8.370 nan 0.000 0.506 211 F N 4.638 124.393 119.950 -0.325 0.000 2.415 211 F HA 0.380 4.935 4.527 0.046 0.000 0.348 211 F C -0.490 174.975 175.800 -0.558 0.000 1.119 211 F CA -0.466 57.316 58.000 -0.364 0.000 1.069 211 F CB 0.806 39.684 39.000 -0.202 0.000 1.124 211 F HN 0.313 nan 8.300 nan 0.000 0.472 212 H N 5.801 124.437 119.070 -0.725 0.000 2.667 212 H HA 0.125 4.708 4.556 0.045 0.000 0.353 212 H C -1.395 173.517 175.328 -0.694 0.000 1.072 212 H CA -0.683 55.031 56.048 -0.557 0.000 1.214 212 H CB 2.026 31.487 29.762 -0.501 0.000 1.600 212 H HN 0.697 nan 8.280 nan 0.000 0.527 213 W N 4.733 125.698 121.300 -0.558 0.000 2.475 213 W HA 0.243 4.930 4.660 0.046 0.000 0.317 213 W C -1.534 174.686 176.519 -0.498 0.000 1.046 213 W CA -0.723 56.386 57.345 -0.393 0.000 1.215 213 W CB 1.018 30.444 29.460 -0.055 0.000 1.335 213 W HN 0.604 nan 8.180 nan 0.000 0.471 214 Y N 5.577 125.715 120.300 -0.270 0.000 2.700 214 Y HA 0.079 4.657 4.550 0.046 0.000 0.333 214 Y C 1.320 177.151 175.900 -0.115 0.000 1.036 214 Y CA -0.455 57.565 58.100 -0.133 0.000 1.287 214 Y CB 0.306 38.665 38.460 -0.168 0.000 1.132 214 Y HN 0.339 nan 8.280 nan 0.000 0.510 215 D N 2.137 122.637 120.400 0.165 0.000 2.126 215 D HA -0.234 4.433 4.640 0.045 0.000 0.190 215 D C 1.696 178.100 176.300 0.172 0.000 1.001 215 D CA 2.268 56.422 54.000 0.257 0.000 0.841 215 D CB -0.082 40.856 40.800 0.229 0.000 0.949 215 D HN 0.802 nan 8.370 nan 0.000 0.446 216 D N -0.718 119.754 120.400 0.120 0.000 2.363 216 D HA 0.521 5.188 4.640 0.045 0.000 0.214 216 D C 0.611 176.946 176.300 0.058 0.000 1.093 216 D CA 0.415 54.469 54.000 0.090 0.000 0.837 216 D CB -0.026 40.821 40.800 0.078 0.000 0.948 216 D HN 0.358 nan 8.370 nan 0.000 0.507 217 A N 0.380 123.224 122.820 0.040 0.000 2.327 217 A HA 0.582 4.929 4.320 0.045 0.000 0.283 217 A C 0.615 178.196 177.584 -0.005 0.000 1.127 217 A CA -0.456 51.584 52.037 0.005 0.000 0.810 217 A CB 0.669 19.657 19.000 -0.020 0.000 1.066 217 A HN 0.301 nan 8.150 nan 0.000 0.492 218 K N -0.291 120.110 120.400 0.002 0.000 2.273 218 K HA 0.118 4.465 4.320 0.045 0.000 0.240 218 K C 1.014 177.630 176.600 0.026 0.000 1.056 218 K CA -0.233 56.071 56.287 0.028 0.000 0.910 218 K CB 0.182 32.702 32.500 0.034 0.000 1.196 218 K HN 0.882 nan 8.250 nan 0.000 0.509 219 H N 0.347 119.400 119.070 -0.029 0.000 2.319 219 H HA -0.098 4.484 4.556 0.044 0.000 0.297 219 H C 0.314 175.614 175.328 -0.046 0.000 1.097 219 H CA 1.527 57.557 56.048 -0.030 0.000 1.285 219 H CB 0.028 29.790 29.762 0.001 0.000 1.368 219 H HN 0.125 nan 8.280 nan 0.000 0.495 220 V N 4.234 124.078 119.914 -0.118 0.000 2.071 220 V HA 0.017 4.164 4.120 0.045 0.000 0.254 220 V C 1.686 177.660 176.094 -0.200 0.000 1.456 220 V CA 0.416 62.595 62.300 -0.201 0.000 1.383 220 V CB -1.072 30.697 31.823 -0.091 0.000 1.433 220 V HN 0.520 nan 8.190 nan 0.000 0.499 221 I N 0.652 121.062 120.570 -0.266 0.000 2.916 221 I HA -0.108 4.089 4.170 0.045 0.000 0.267 221 I C 2.126 178.049 176.117 -0.323 0.000 1.263 221 I CA 1.543 62.660 61.300 -0.306 0.000 1.471 221 I CB -0.675 37.066 38.000 -0.432 0.000 1.089 221 I HN 0.561 nan 8.210 nan 0.000 0.468 222 T N -1.906 112.463 114.554 -0.309 0.000 3.055 222 T HA 0.116 4.492 4.350 0.045 0.000 0.265 222 T C 1.497 176.064 174.700 -0.221 0.000 1.111 222 T CA 0.855 62.773 62.100 -0.303 0.000 1.118 222 T CB 0.113 68.813 68.868 -0.280 0.000 0.909 222 T HN 0.308 nan 8.240 nan 0.000 0.501 223 V N 1.323 121.116 119.914 -0.200 0.000 3.371 223 V HA 0.200 4.347 4.120 0.045 0.000 0.246 223 V C 1.203 177.315 176.094 0.030 0.000 1.303 223 V CA 0.266 62.429 62.300 -0.227 0.000 1.156 223 V CB 0.066 31.691 31.823 -0.330 0.000 0.929 223 V HN 0.605 nan 8.190 nan 0.000 0.459 224 N N 0.883 119.591 118.700 0.014 0.000 2.381 224 N HA -0.028 4.739 4.740 0.045 0.000 0.289 224 N C 1.539 177.108 175.510 0.097 0.000 1.288 224 N CA 0.580 53.660 53.050 0.050 0.000 0.960 224 N CB -0.349 38.131 38.487 -0.011 0.000 1.116 224 N HN 0.101 nan 8.380 nan 0.000 0.557 225 S N -2.528 113.189 115.700 0.027 0.000 2.440 225 S HA -0.150 4.346 4.470 0.045 0.000 0.240 225 S C 1.677 176.225 174.600 -0.086 0.000 1.014 225 S CA 0.819 59.010 58.200 -0.015 0.000 0.980 225 S CB -1.088 62.111 63.200 -0.001 0.000 0.775 225 S HN 0.781 nan 8.310 nan 0.000 0.499 226 A N 2.337 125.093 122.820 -0.106 0.000 2.208 226 A HA 0.023 4.370 4.320 0.045 0.000 0.209 226 A C 1.971 179.368 177.584 -0.311 0.000 1.161 226 A CA 0.763 52.680 52.037 -0.200 0.000 0.782 226 A CB -1.049 17.770 19.000 -0.303 0.000 0.816 226 A HN 0.913 nan 8.150 nan 0.000 0.477 227 H N -1.085 117.814 119.070 -0.285 0.000 2.387 227 H HA -0.176 4.407 4.556 0.047 0.000 0.299 227 H C 1.650 176.815 175.328 -0.272 0.000 1.090 227 H CA 1.794 57.651 56.048 -0.320 0.000 1.332 227 H CB -0.656 28.985 29.762 -0.202 0.000 1.386 227 H HN 0.705 nan 8.280 nan 0.000 0.516 228 H N 0.985 119.670 119.070 -0.642 0.000 2.321 228 H HA -0.004 4.579 4.556 0.045 0.000 0.300 228 H C 2.636 177.833 175.328 -0.219 0.000 1.087 228 H CA 1.359 57.168 56.048 -0.398 0.000 1.319 228 H CB 0.113 29.637 29.762 -0.397 0.000 1.379 228 H HN 0.549 nan 8.280 nan 0.000 0.501 229 A N 0.848 123.633 122.820 -0.060 0.000 1.877 229 A HA -0.165 4.182 4.320 0.045 0.000 0.216 229 A C 2.276 179.845 177.584 -0.024 0.000 1.186 229 A CA 1.507 53.554 52.037 0.017 0.000 0.620 229 A CB -0.736 18.350 19.000 0.143 0.000 0.822 229 A HN 0.348 nan 8.150 nan 0.000 0.443 230 L N 0.126 121.196 121.223 -0.254 0.000 2.012 230 L HA -0.183 4.184 4.340 0.045 0.000 0.210 230 L C 2.184 178.859 176.870 -0.324 0.000 1.073 230 L CA 2.603 57.211 54.840 -0.388 0.000 0.748 230 L CB -0.704 40.918 42.059 -0.728 0.000 0.891 230 L HN 0.537 nan 8.230 nan 0.000 0.431 231 E N -0.456 119.584 120.200 -0.266 0.000 2.058 231 E HA -0.260 4.117 4.350 0.045 0.000 0.194 231 E C 2.072 178.583 176.600 -0.148 0.000 0.997 231 E CA 1.753 58.028 56.400 -0.208 0.000 0.801 231 E CB -0.187 29.465 29.700 -0.079 0.000 0.746 231 E HN 0.618 nan 8.360 nan 0.000 0.450 232 E N 0.596 120.745 120.200 -0.084 0.000 2.085 232 E HA -0.202 4.175 4.350 0.045 0.000 0.194 232 E C 1.716 178.291 176.600 -0.042 0.000 0.994 232 E CA 1.249 57.624 56.400 -0.042 0.000 0.801 232 E CB -0.014 29.678 29.700 -0.015 0.000 0.743 232 E HN 0.245 nan 8.360 nan 0.000 0.453 233 D N 0.155 120.513 120.400 -0.069 0.000 2.144 233 D HA -0.102 4.565 4.640 0.045 0.000 0.200 233 D C 2.092 178.367 176.300 -0.041 0.000 0.978 233 D CA 0.664 54.632 54.000 -0.053 0.000 0.833 233 D CB -0.171 40.509 40.800 -0.200 0.000 0.961 233 D HN 0.019 nan 8.370 nan 0.000 0.470 234 V N 1.224 120.927 119.914 -0.353 0.000 2.358 234 V HA -0.190 3.957 4.120 0.045 0.000 0.246 234 V C 2.516 178.457 176.094 -0.255 0.000 1.047 234 V CA 1.043 62.960 62.300 -0.639 0.000 1.035 234 V CB -0.290 30.998 31.823 -0.891 0.000 0.658 234 V HN 0.168 nan 8.190 nan 0.000 0.452 235 I N 0.370 120.838 120.570 -0.169 0.000 2.226 235 I HA -0.227 3.970 4.170 0.045 0.000 0.245 235 I C 2.667 178.803 176.117 0.031 0.000 1.100 235 I CA 1.423 62.688 61.300 -0.057 0.000 1.374 235 I CB -0.571 37.441 38.000 0.020 0.000 1.057 235 I HN 0.287 nan 8.210 nan 0.000 0.413 236 A N 0.775 123.637 122.820 0.071 0.000 1.908 236 A HA -0.280 4.067 4.320 0.045 0.000 0.218 236 A C 2.246 179.945 177.584 0.192 0.000 1.181 236 A CA 1.601 53.715 52.037 0.128 0.000 0.627 236 A CB -1.040 18.049 19.000 0.147 0.000 0.818 236 A HN 0.471 nan 8.150 nan 0.000 0.445 237 F N 0.350 120.362 119.950 0.104 0.000 2.095 237 F HA -0.219 4.335 4.527 0.044 0.000 0.298 237 F C 2.279 178.154 175.800 0.125 0.000 1.104 237 F CA 2.275 60.391 58.000 0.193 0.000 1.232 237 F CB -0.315 38.867 39.000 0.304 0.000 0.987 237 F HN 0.173 nan 8.300 nan 0.000 0.475 238 M N -0.319 119.242 119.600 -0.066 0.000 2.159 238 M HA -0.227 4.279 4.480 0.045 0.000 0.263 238 M C 2.182 178.414 176.300 -0.113 0.000 1.063 238 M CA 1.783 56.840 55.300 -0.405 0.000 1.110 238 M CB -0.615 31.511 32.600 -0.790 0.000 1.374 238 M HN 0.096 nan 8.290 nan 0.000 0.411 239 Q N -0.243 119.562 119.800 0.007 0.000 2.167 239 Q HA -0.057 4.310 4.340 0.045 0.000 0.202 239 Q C 1.177 177.210 176.000 0.055 0.000 0.970 239 Q CA 0.824 56.670 55.803 0.072 0.000 0.855 239 Q CB -0.502 28.285 28.738 0.082 0.000 0.911 239 Q HN 0.535 nan 8.270 nan 0.000 0.438 240 Q N 0.000 119.816 119.800 0.027 0.000 2.315 240 Q HA 0.000 4.367 4.340 0.045 0.000 0.214 240 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 240 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 240 Q HN 0.000 nan 8.270 nan 0.000 0.481