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 2bgc_1_E DATA FIRST_RESID 1 DATA SEQUENCE SNAQAEEFKK YLETNGIKPK QFHKKELIFN QWDPQEYCIF LYDGITKLTS DATA SEQUENCE ISENGTIMNL QYYKGAFVIM SGFIDTETSV GYYNLEVISE QATAYVIKIN DATA SEQUENCE ELKELLSKNL THFFYVFQTL QKQVSYSLAK FNDFSINGKL GSICSQLLIL DATA SEQUENCE TYVYGKETPD GIKITLDNLT MQELGYSSGI AHSSAVSRII SKLKQEKVIV DATA SEQUENCE YKNSCFYVQN LDYLKRYAPK LDEWFYLAXP ATWGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.080 0.000 1.055 1 S CA 0.000 58.236 58.200 0.061 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 N N 1.230 119.995 118.700 0.108 0.000 2.530 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.273 2 N C 1.240 176.809 175.510 0.099 0.000 1.173 2 N CA 0.274 53.389 53.050 0.109 0.000 0.967 2 N CB 0.781 39.360 38.487 0.154 0.000 1.109 2 N HN 0.359 nan 8.380 nan 0.000 0.453 3 A N 2.325 125.186 122.820 0.069 0.000 2.015 3 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 3 A C 1.860 179.458 177.584 0.024 0.000 1.163 3 A CA 1.173 53.245 52.037 0.057 0.000 0.646 3 A CB -0.225 18.800 19.000 0.043 0.000 0.806 3 A HN 0.816 nan 8.150 nan 0.000 0.448 4 Q N -0.578 119.208 119.800 -0.022 0.000 2.084 4 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 4 Q C 2.458 178.235 176.000 -0.371 0.000 0.978 4 Q CA 1.375 57.066 55.803 -0.186 0.000 0.844 4 Q CB -0.370 28.245 28.738 -0.206 0.000 0.898 4 Q HN 0.696 nan 8.270 nan 0.000 0.426 5 A N 1.063 123.777 122.820 -0.176 0.000 1.877 5 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 5 A C 2.016 179.772 177.584 0.287 0.000 1.186 5 A CA 1.412 53.536 52.037 0.146 0.000 0.620 5 A CB -0.426 18.823 19.000 0.415 0.000 0.822 5 A HN 0.238 nan 8.150 nan 0.000 0.443 6 E N -0.053 120.282 120.200 0.225 0.000 2.072 6 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 6 E C 1.939 178.588 176.600 0.080 0.000 0.982 6 E CA 1.232 57.762 56.400 0.217 0.000 0.803 6 E CB -0.201 29.613 29.700 0.190 0.000 0.755 6 E HN 0.754 nan 8.360 nan 0.000 0.453 7 E N -0.245 119.988 120.200 0.055 0.000 2.085 7 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 7 E C 1.890 178.463 176.600 -0.045 0.000 0.994 7 E CA 1.119 57.553 56.400 0.056 0.000 0.801 7 E CB -0.269 29.513 29.700 0.138 0.000 0.743 7 E HN 0.168 nan 8.360 nan 0.000 0.453 8 F N 2.005 121.738 119.950 -0.362 0.000 2.146 8 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 8 F C 2.137 177.612 175.800 -0.543 0.000 1.096 8 F CA 1.417 59.019 58.000 -0.665 0.000 1.275 8 F CB -0.148 38.414 39.000 -0.730 0.000 1.008 8 F HN -0.210 nan 8.300 nan 0.000 0.480 9 K N 0.613 120.748 120.400 -0.441 0.000 1.978 9 K HA -0.254 4.066 4.320 -0.001 0.000 0.214 9 K C 2.255 178.593 176.600 -0.438 0.000 1.049 9 K CA 1.969 57.928 56.287 -0.546 0.000 0.939 9 K CB -0.302 32.013 32.500 -0.308 0.000 0.721 9 K HN 0.166 nan 8.250 nan 0.000 0.441 10 K N -0.459 119.807 120.400 -0.222 0.000 2.089 10 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 10 K C 2.223 178.740 176.600 -0.138 0.000 1.048 10 K CA 2.111 58.320 56.287 -0.130 0.000 0.926 10 K CB -0.418 32.060 32.500 -0.037 0.000 0.714 10 K HN 0.263 nan 8.250 nan 0.000 0.448 11 Y N 1.627 121.736 120.300 -0.318 0.000 2.097 11 Y HA -0.240 4.310 4.550 -0.001 0.000 0.282 11 Y C 1.818 177.513 175.900 -0.342 0.000 1.152 11 Y CA 1.513 59.427 58.100 -0.310 0.000 1.136 11 Y CB -0.440 37.734 38.460 -0.477 0.000 0.975 11 Y HN -0.029 nan 8.280 nan 0.000 0.498 12 L N -0.010 120.861 121.223 -0.586 0.000 2.043 12 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 12 L C 2.433 179.084 176.870 -0.366 0.000 1.075 12 L CA 2.056 56.538 54.840 -0.596 0.000 0.752 12 L CB -0.645 40.949 42.059 -0.774 0.000 0.891 12 L HN 0.326 nan 8.230 nan 0.000 0.432 13 E N -0.621 119.414 120.200 -0.276 0.000 2.106 13 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 13 E C 2.096 178.617 176.600 -0.131 0.000 0.984 13 E CA 1.635 57.960 56.400 -0.125 0.000 0.806 13 E CB -0.070 29.588 29.700 -0.070 0.000 0.750 13 E HN 0.483 nan 8.360 nan 0.000 0.458 14 T N 1.135 115.591 114.554 -0.164 0.000 2.833 14 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 14 T C 1.118 175.714 174.700 -0.175 0.000 1.054 14 T CA 1.184 63.203 62.100 -0.135 0.000 1.135 14 T CB -0.221 68.587 68.868 -0.100 0.000 0.869 14 T HN 0.100 nan 8.240 nan 0.000 0.466 15 N N 0.396 118.925 118.700 -0.284 0.000 2.322 15 N HA 0.364 5.104 4.740 -0.001 0.000 0.216 15 N C 1.027 176.432 175.510 -0.175 0.000 1.144 15 N CA 0.234 53.122 53.050 -0.270 0.000 0.830 15 N CB 0.241 38.459 38.487 -0.448 0.000 1.034 15 N HN 0.391 nan 8.380 nan 0.000 0.484 16 G N 0.518 109.244 108.800 -0.125 0.000 2.179 16 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 16 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 16 G C -0.180 174.693 174.900 -0.046 0.000 1.010 16 G CA -0.229 44.829 45.100 -0.070 0.000 0.736 16 G HN 0.225 nan 8.290 nan 0.000 0.513 17 I N 0.453 120.994 120.570 -0.048 0.000 2.352 17 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 17 I C 0.503 176.686 176.117 0.110 0.000 1.036 17 I CA -0.826 60.494 61.300 0.032 0.000 1.336 17 I CB 1.104 39.130 38.000 0.044 0.000 1.407 17 I HN -0.094 nan 8.210 nan 0.000 0.497 18 K N 7.648 128.083 120.400 0.058 0.000 2.110 18 K HA 0.498 4.817 4.320 -0.001 0.000 0.263 18 K C -2.332 174.174 176.600 -0.157 0.000 0.975 18 K CA -1.659 54.627 56.287 -0.001 0.000 0.895 18 K CB 1.554 34.031 32.500 -0.038 0.000 1.060 18 K HN 0.313 nan 8.250 nan 0.000 0.448 19 P HA 0.203 nan 4.420 nan 0.000 0.275 19 P C -1.022 176.052 177.300 -0.376 0.000 1.227 19 P CA -0.249 62.411 63.100 -0.732 0.000 0.781 19 P CB 0.746 32.114 31.700 -0.552 0.000 0.906 20 K N 2.102 122.305 120.400 -0.328 0.000 2.292 20 K HA 0.300 4.619 4.320 -0.001 0.000 0.257 20 K C 0.078 176.524 176.600 -0.256 0.000 0.940 20 K CA -0.763 55.362 56.287 -0.270 0.000 0.811 20 K CB 1.370 33.734 32.500 -0.226 0.000 1.120 20 K HN 0.343 nan 8.250 nan 0.000 0.428 21 Q N 2.518 122.091 119.800 -0.379 0.000 2.261 21 Q HA 0.396 4.736 4.340 -0.001 0.000 0.252 21 Q C -0.659 174.888 176.000 -0.754 0.000 0.915 21 Q CA 0.041 55.631 55.803 -0.355 0.000 0.915 21 Q CB 0.653 29.226 28.738 -0.274 0.000 1.204 21 Q HN 0.398 nan 8.270 nan 0.000 0.421 22 F N 0.560 120.292 119.950 -0.362 0.000 2.611 22 F HA 0.448 4.975 4.527 -0.001 0.000 0.324 22 F C 0.490 175.948 175.800 -0.570 0.000 1.061 22 F CA -0.802 56.959 58.000 -0.400 0.000 0.954 22 F CB 1.659 40.555 39.000 -0.172 0.000 1.301 22 F HN 0.383 nan 8.300 nan 0.000 0.482 23 H N -0.357 118.829 119.070 0.194 0.000 2.731 23 H HA 0.289 4.845 4.556 -0.001 0.000 0.368 23 H C -0.842 174.549 175.328 0.104 0.000 1.168 23 H CA -1.282 54.832 56.048 0.109 0.000 1.181 23 H CB 1.897 31.695 29.762 0.059 0.000 1.743 23 H HN 0.458 nan 8.280 nan 0.000 0.547 24 K N 1.131 121.645 120.400 0.189 0.000 2.511 24 K HA -0.200 4.119 4.320 -0.001 0.000 0.277 24 K C 0.000 176.667 176.600 0.111 0.000 1.025 24 K CA 0.636 56.994 56.287 0.118 0.000 1.112 24 K CB 0.239 32.794 32.500 0.091 0.000 0.859 24 K HN 0.645 nan 8.250 nan 0.000 0.485 25 K N 0.792 121.242 120.400 0.083 0.000 3.578 25 K HA -0.194 4.126 4.320 -0.001 0.000 0.270 25 K C -0.765 175.882 176.600 0.078 0.000 1.003 25 K CA 1.903 58.234 56.287 0.074 0.000 1.128 25 K CB -1.194 31.350 32.500 0.074 0.000 1.341 25 K HN 0.881 nan 8.250 nan 0.000 0.499 26 E N 0.725 120.994 120.200 0.116 0.000 2.437 26 E HA 0.073 4.423 4.350 -0.001 0.000 0.263 26 E C -0.385 176.240 176.600 0.041 0.000 1.030 26 E CA -0.120 56.362 56.400 0.138 0.000 0.934 26 E CB 0.345 30.211 29.700 0.276 0.000 0.943 26 E HN -0.044 nan 8.360 nan 0.000 0.444 27 L N 3.312 124.553 121.223 0.030 0.000 2.276 27 L HA 0.151 4.491 4.340 -0.001 0.000 0.286 27 L C 1.020 177.794 176.870 -0.159 0.000 1.061 27 L CA 0.503 55.296 54.840 -0.079 0.000 0.807 27 L CB 1.036 43.094 42.059 -0.003 0.000 1.177 27 L HN 0.629 nan 8.230 nan 0.000 0.429 28 I N 3.358 123.671 120.570 -0.427 0.000 2.406 28 I HA -0.089 4.081 4.170 -0.001 0.000 0.249 28 I C 0.084 176.078 176.117 -0.205 0.000 1.122 28 I CA 0.789 61.746 61.300 -0.570 0.000 1.431 28 I CB 0.010 37.556 38.000 -0.756 0.000 1.087 28 I HN 0.536 nan 8.210 nan 0.000 0.424 29 F N 0.370 120.239 119.950 -0.136 0.000 2.686 29 F HA 0.526 5.053 4.527 -0.001 0.000 0.311 29 F C -1.172 174.646 175.800 0.030 0.000 1.128 29 F CA -1.723 56.255 58.000 -0.036 0.000 0.946 29 F CB 0.583 39.576 39.000 -0.012 0.000 1.336 29 F HN -0.070 nan 8.300 nan 0.000 0.457 30 N N -0.533 118.415 118.700 0.414 0.000 2.312 30 N HA 0.291 5.031 4.740 -0.001 0.000 0.296 30 N C -0.210 175.395 175.510 0.158 0.000 1.193 30 N CA -0.558 52.634 53.050 0.238 0.000 0.773 30 N CB 1.685 40.354 38.487 0.304 0.000 1.435 30 N HN 0.850 nan 8.380 nan 0.000 0.484 31 Q N -0.471 119.171 119.800 -0.263 0.000 2.488 31 Q HA 0.011 4.350 4.340 -0.001 0.000 0.211 31 Q C -0.194 175.369 176.000 -0.728 0.000 0.967 31 Q CA 0.655 56.173 55.803 -0.474 0.000 0.926 31 Q CB -0.066 28.244 28.738 -0.714 0.000 0.992 31 Q HN 0.714 nan 8.270 nan 0.000 0.506 32 W N 1.163 122.413 121.300 -0.085 0.000 2.942 32 W HA 0.202 4.862 4.660 -0.001 0.000 0.263 32 W C 0.202 176.645 176.519 -0.127 0.000 1.296 32 W CA -0.543 56.682 57.345 -0.199 0.000 1.504 32 W CB 0.046 29.441 29.460 -0.108 0.000 1.096 32 W HN 0.160 nan 8.180 nan 0.000 0.639 33 D N 2.150 122.655 120.400 0.176 0.000 2.363 33 D HA 0.021 4.661 4.640 -0.001 0.000 0.263 33 D C -1.080 175.320 176.300 0.167 0.000 1.258 33 D CA -1.366 52.752 54.000 0.196 0.000 0.907 33 D CB 1.540 42.509 40.800 0.282 0.000 1.107 33 D HN -0.085 nan 8.370 nan 0.000 0.495 34 P HA -0.117 nan 4.420 nan 0.000 0.217 34 P C 0.381 177.697 177.300 0.026 0.000 1.151 34 P CA 0.469 63.645 63.100 0.126 0.000 0.828 34 P CB 0.140 31.891 31.700 0.085 0.000 0.788 35 Q N 1.386 121.163 119.800 -0.037 0.000 2.286 35 Q HA -0.012 4.328 4.340 -0.001 0.000 0.290 35 Q C -0.598 175.114 176.000 -0.480 0.000 1.049 35 Q CA 0.663 56.330 55.803 -0.227 0.000 0.923 35 Q CB -0.004 28.594 28.738 -0.234 0.000 1.183 35 Q HN 0.099 nan 8.270 nan 0.000 0.383 36 E N 3.054 122.948 120.200 -0.510 0.000 2.242 36 E HA 0.461 4.810 4.350 -0.001 0.000 0.275 36 E C -1.256 174.933 176.600 -0.684 0.000 1.002 36 E CA -0.244 55.845 56.400 -0.518 0.000 0.841 36 E CB 0.910 30.438 29.700 -0.286 0.000 1.109 36 E HN 0.502 nan 8.360 nan 0.000 0.394 37 Y N -0.299 119.892 120.300 -0.183 0.000 2.553 37 Y HA 0.449 4.999 4.550 -0.001 0.000 0.347 37 Y C -0.643 175.191 175.900 -0.110 0.000 1.019 37 Y CA -1.291 56.738 58.100 -0.119 0.000 1.032 37 Y CB 1.663 40.060 38.460 -0.105 0.000 1.284 37 Y HN 0.566 nan 8.280 nan 0.000 0.466 38 C N 4.788 124.190 119.300 0.171 0.000 2.298 38 C HA 0.755 5.215 4.460 -0.001 0.000 0.323 38 C C -1.037 174.084 174.990 0.219 0.000 1.284 38 C CA -0.594 58.510 59.018 0.143 0.000 1.577 38 C CB -1.265 26.541 27.740 0.110 0.000 2.249 38 C HN 0.578 nan 8.230 nan 0.000 0.497 39 I N 6.499 127.200 120.570 0.219 0.000 2.330 39 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 39 I C -0.201 176.112 176.117 0.327 0.000 1.001 39 I CA -0.719 60.727 61.300 0.244 0.000 1.193 39 I CB 0.783 38.900 38.000 0.196 0.000 1.345 39 I HN 0.638 nan 8.210 nan 0.000 0.461 40 F N 8.177 128.272 119.950 0.242 0.000 2.368 40 F HA 0.355 4.881 4.527 -0.001 0.000 0.362 40 F C -0.247 175.756 175.800 0.338 0.000 1.137 40 F CA -0.999 57.188 58.000 0.311 0.000 1.161 40 F CB 0.668 39.869 39.000 0.335 0.000 1.265 40 F HN 0.312 nan 8.300 nan 0.000 0.530 41 L N 7.987 129.180 121.223 -0.049 0.000 2.325 41 L HA 0.123 4.462 4.340 -0.001 0.000 0.284 41 L C -0.081 176.611 176.870 -0.297 0.000 1.089 41 L CA 0.268 55.055 54.840 -0.089 0.000 0.836 41 L CB 0.188 42.240 42.059 -0.012 0.000 1.184 41 L HN 0.726 nan 8.230 nan 0.000 0.444 42 Y N 3.330 123.456 120.300 -0.290 0.000 2.266 42 Y HA 0.208 4.758 4.550 -0.001 0.000 0.294 42 Y C 0.338 176.211 175.900 -0.045 0.000 1.127 42 Y CA 0.671 58.622 58.100 -0.249 0.000 1.140 42 Y CB 0.412 38.898 38.460 0.044 0.000 1.071 42 Y HN 0.744 nan 8.280 nan 0.000 0.525 43 D N 0.118 120.496 120.400 -0.037 0.000 2.787 43 D HA 0.498 5.138 4.640 -0.001 0.000 0.246 43 D C -0.481 175.827 176.300 0.014 0.000 1.150 43 D CA 0.538 54.487 54.000 -0.086 0.000 0.864 43 D CB 1.767 42.571 40.800 0.007 0.000 1.481 43 D HN 0.659 nan 8.370 nan 0.000 0.509 44 G N 1.350 110.160 108.800 0.018 0.000 2.408 44 G HA2 0.103 4.063 3.960 -0.001 0.000 0.682 44 G HA3 0.103 4.063 3.960 -0.001 0.000 0.682 44 G C -1.368 173.578 174.900 0.077 0.000 1.303 44 G CA -0.599 44.531 45.100 0.050 0.000 0.966 44 G HN 0.594 nan 8.290 nan 0.000 0.560 45 I N 1.220 121.841 120.570 0.084 0.000 2.498 45 I HA 0.684 4.854 4.170 -0.001 0.000 0.290 45 I C 0.529 176.708 176.117 0.103 0.000 1.032 45 I CA -0.458 60.917 61.300 0.124 0.000 1.073 45 I CB 2.472 40.532 38.000 0.100 0.000 1.251 45 I HN 0.996 nan 8.210 nan 0.000 0.426 46 T N 2.056 116.699 114.554 0.149 0.000 2.838 46 T HA 0.723 5.072 4.350 -0.001 0.000 0.292 46 T C -1.036 173.747 174.700 0.139 0.000 1.113 46 T CA -1.016 61.141 62.100 0.094 0.000 1.008 46 T CB 2.431 71.307 68.868 0.013 0.000 1.259 46 T HN 0.693 nan 8.240 nan 0.000 0.520 47 K N 0.448 120.857 120.400 0.015 0.000 2.464 47 K HA 0.735 5.055 4.320 -0.001 0.000 0.253 47 K C -1.726 174.821 176.600 -0.089 0.000 0.933 47 K CA -1.146 55.083 56.287 -0.098 0.000 0.801 47 K CB 2.092 34.420 32.500 -0.287 0.000 1.271 47 K HN 0.491 nan 8.250 nan 0.000 0.430 48 L N 2.564 123.752 121.223 -0.058 0.000 2.275 48 L HA 0.457 4.797 4.340 -0.001 0.000 0.288 48 L C -0.682 176.130 176.870 -0.097 0.000 1.046 48 L CA 0.563 55.367 54.840 -0.060 0.000 0.805 48 L CB 1.487 43.562 42.059 0.026 0.000 1.193 48 L HN 0.983 nan 8.230 nan 0.000 0.426 49 T N 0.678 115.205 114.554 -0.044 0.000 2.901 49 T HA 0.758 5.108 4.350 -0.001 0.000 0.293 49 T C -0.601 174.157 174.700 0.098 0.000 1.084 49 T CA -0.793 61.295 62.100 -0.021 0.000 1.008 49 T CB 1.700 70.531 68.868 -0.061 0.000 1.170 49 T HN 0.536 nan 8.240 nan 0.000 0.509 50 S N 0.336 116.076 115.700 0.066 0.000 2.575 50 S HA 0.682 5.152 4.470 -0.001 0.000 0.278 50 S C -1.352 173.226 174.600 -0.036 0.000 1.139 50 S CA -0.890 57.345 58.200 0.059 0.000 0.954 50 S CB 0.495 63.795 63.200 0.166 0.000 1.054 50 S HN 0.715 nan 8.310 nan 0.000 0.483 51 I N 4.042 124.570 120.570 -0.070 0.000 2.406 51 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 51 I C 0.542 176.648 176.117 -0.020 0.000 0.999 51 I CA -0.603 60.670 61.300 -0.046 0.000 1.124 51 I CB 2.135 40.135 38.000 -0.001 0.000 1.289 51 I HN 0.701 nan 8.210 nan 0.000 0.441 52 S N 3.111 118.808 115.700 -0.004 0.000 2.645 52 S HA 0.238 4.707 4.470 -0.001 0.000 0.266 52 S C 0.972 175.597 174.600 0.041 0.000 1.258 52 S CA -0.443 57.764 58.200 0.013 0.000 0.990 52 S CB 1.552 64.758 63.200 0.010 0.000 0.967 52 S HN 0.671 nan 8.310 nan 0.000 0.556 53 E N 1.345 121.571 120.200 0.043 0.000 2.169 53 E HA -0.272 4.078 4.350 -0.001 0.000 0.202 53 E C 1.691 178.320 176.600 0.049 0.000 1.016 53 E CA 2.239 58.671 56.400 0.053 0.000 0.817 53 E CB -0.442 29.282 29.700 0.041 0.000 0.736 53 E HN 0.912 nan 8.360 nan 0.000 0.462 54 N N -2.069 116.655 118.700 0.039 0.000 2.336 54 N HA 0.037 4.777 4.740 -0.001 0.000 0.189 54 N C 0.924 176.457 175.510 0.038 0.000 1.113 54 N CA 0.474 53.547 53.050 0.037 0.000 0.858 54 N CB 0.764 39.272 38.487 0.034 0.000 0.970 54 N HN 0.175 nan 8.380 nan 0.000 0.471 55 G N -0.005 108.818 108.800 0.038 0.000 2.141 55 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.231 55 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.231 55 G C -0.063 174.836 174.900 -0.001 0.000 0.984 55 G CA 0.170 45.290 45.100 0.033 0.000 0.660 55 G HN 0.381 nan 8.290 nan 0.000 0.525 56 T N 1.287 115.837 114.554 -0.006 0.000 2.834 56 T HA 0.498 4.847 4.350 -0.001 0.000 0.298 56 T C 0.753 175.390 174.700 -0.106 0.000 0.966 56 T CA 0.385 62.463 62.100 -0.037 0.000 1.141 56 T CB 1.078 69.941 68.868 -0.008 0.000 0.905 56 T HN 0.331 nan 8.240 nan 0.000 0.535 57 I N 3.786 124.207 120.570 -0.247 0.000 2.336 57 I HA 0.428 4.598 4.170 -0.001 0.000 0.292 57 I C -0.097 175.820 176.117 -0.334 0.000 0.991 57 I CA -0.719 60.326 61.300 -0.425 0.000 1.227 57 I CB 1.512 38.968 38.000 -0.906 0.000 1.366 57 I HN 0.433 nan 8.210 nan 0.000 0.466 58 M N 7.067 126.564 119.600 -0.172 0.000 2.181 58 M HA 0.349 4.829 4.480 -0.001 0.000 0.323 58 M C -1.095 175.175 176.300 -0.050 0.000 1.004 58 M CA -0.151 55.117 55.300 -0.053 0.000 0.941 58 M CB 0.920 33.518 32.600 -0.004 0.000 1.579 58 M HN 0.364 nan 8.290 nan 0.000 0.427 59 N N 5.053 123.753 118.700 -0.000 0.000 2.437 59 N HA 0.223 4.963 4.740 -0.001 0.000 0.243 59 N C 0.211 175.666 175.510 -0.092 0.000 1.041 59 N CA -0.310 52.705 53.050 -0.059 0.000 0.940 59 N CB 0.944 39.408 38.487 -0.039 0.000 1.133 59 N HN 0.622 nan 8.380 nan 0.000 0.506 60 L N 1.780 122.922 121.223 -0.135 0.000 2.162 60 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 60 L C 0.732 177.491 176.870 -0.184 0.000 1.086 60 L CA 1.089 55.835 54.840 -0.156 0.000 0.778 60 L CB -0.058 41.881 42.059 -0.199 0.000 0.928 60 L HN 0.606 nan 8.230 nan 0.000 0.446 61 Q N -2.152 117.511 119.800 -0.229 0.000 2.617 61 Q HA 0.249 4.589 4.340 -0.001 0.000 0.270 61 Q C -1.860 173.916 176.000 -0.373 0.000 0.967 61 Q CA -0.626 55.016 55.803 -0.267 0.000 0.887 61 Q CB 0.966 29.503 28.738 -0.335 0.000 1.516 61 Q HN -0.021 nan 8.270 nan 0.000 0.395 62 Y N 1.260 121.424 120.300 -0.226 0.000 2.334 62 Y HA 0.538 5.087 4.550 -0.001 0.000 0.328 62 Y C -0.811 174.844 175.900 -0.409 0.000 1.130 62 Y CA -0.023 57.989 58.100 -0.147 0.000 1.163 62 Y CB 1.079 39.556 38.460 0.029 0.000 1.207 62 Y HN 0.443 nan 8.280 nan 0.000 0.471 63 Y N 1.604 121.955 120.300 0.085 0.000 2.462 63 Y HA 0.512 5.061 4.550 -0.001 0.000 0.346 63 Y C -0.158 175.776 175.900 0.057 0.000 0.976 63 Y CA -1.267 56.813 58.100 -0.032 0.000 1.044 63 Y CB 2.112 40.542 38.460 -0.050 0.000 1.230 63 Y HN 0.418 nan 8.280 nan 0.000 0.455 64 K N 1.207 121.710 120.400 0.172 0.000 2.444 64 K HA 0.784 5.104 4.320 -0.001 0.000 0.252 64 K C 0.071 176.742 176.600 0.119 0.000 0.993 64 K CA 0.042 56.423 56.287 0.156 0.000 0.847 64 K CB 2.190 34.777 32.500 0.145 0.000 1.340 64 K HN 0.879 nan 8.250 nan 0.000 0.446 65 G N 0.645 109.486 108.800 0.069 0.000 2.484 65 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.225 65 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.225 65 G C -0.927 173.965 174.900 -0.014 0.000 1.250 65 G CA -0.316 44.793 45.100 0.015 0.000 0.926 65 G HN 0.878 nan 8.290 nan 0.000 0.581 66 A N -0.369 122.456 122.820 0.010 0.000 2.309 66 A HA 0.792 5.112 4.320 -0.001 0.000 0.290 66 A C -0.604 177.167 177.584 0.311 0.000 1.206 66 A CA 0.480 52.544 52.037 0.046 0.000 0.850 66 A CB 0.279 19.361 19.000 0.138 0.000 1.118 66 A HN 1.876 nan 8.150 nan 0.000 0.523 67 F N 1.407 121.381 119.950 0.040 0.000 2.745 67 F HA 0.573 5.099 4.527 -0.001 0.000 0.316 67 F C -0.950 174.956 175.800 0.177 0.000 1.155 67 F CA -0.660 57.431 58.000 0.152 0.000 0.937 67 F CB 1.861 40.963 39.000 0.170 0.000 1.361 67 F HN 0.369 nan 8.300 nan 0.000 0.472 68 V N 3.652 123.465 119.914 -0.168 0.000 2.540 68 V HA 0.586 4.706 4.120 -0.001 0.000 0.302 68 V C -0.944 175.147 176.094 -0.005 0.000 1.035 68 V CA -0.577 61.733 62.300 0.016 0.000 0.873 68 V CB 1.735 33.525 31.823 -0.055 0.000 0.992 68 V HN 0.466 nan 8.190 nan 0.000 0.428 69 I N 5.277 125.868 120.570 0.034 0.000 2.478 69 I HA 0.484 4.654 4.170 -0.001 0.000 0.287 69 I C -0.209 175.935 176.117 0.046 0.000 1.042 69 I CA -0.317 60.970 61.300 -0.021 0.000 1.067 69 I CB 1.849 39.736 38.000 -0.188 0.000 1.233 69 I HN 0.352 nan 8.210 nan 0.000 0.431 70 M N 3.142 122.738 119.600 -0.005 0.000 2.314 70 M HA 0.382 4.861 4.480 -0.001 0.000 0.342 70 M C 0.820 177.028 176.300 -0.153 0.000 1.171 70 M CA 0.012 55.272 55.300 -0.067 0.000 1.098 70 M CB 1.436 33.972 32.600 -0.107 0.000 1.559 70 M HN 0.588 nan 8.290 nan 0.000 0.459 71 S N 0.060 115.599 115.700 -0.267 0.000 2.520 71 S HA 0.449 4.919 4.470 -0.001 0.000 0.219 71 S C 0.392 174.771 174.600 -0.367 0.000 1.028 71 S CA 0.106 58.056 58.200 -0.416 0.000 0.921 71 S CB 0.668 63.507 63.200 -0.602 0.000 0.844 71 S HN 0.924 nan 8.310 nan 0.000 0.495 72 G N 0.166 108.762 108.800 -0.341 0.000 2.677 72 G HA2 0.552 4.511 3.960 -0.001 0.000 0.291 72 G HA3 0.552 4.511 3.960 -0.001 0.000 0.291 72 G C -1.461 173.249 174.900 -0.317 0.000 1.435 72 G CA -0.768 44.112 45.100 -0.367 0.000 0.826 72 G HN 0.120 nan 8.290 nan 0.000 0.491 73 F N 0.329 120.222 119.950 -0.096 0.000 2.471 73 F HA 0.334 4.860 4.527 -0.001 0.000 0.353 73 F C 1.747 177.510 175.800 -0.061 0.000 1.113 73 F CA -0.383 57.576 58.000 -0.069 0.000 1.262 73 F CB 1.562 40.525 39.000 -0.062 0.000 1.146 73 F HN 0.349 nan 8.300 nan 0.000 0.578 74 I N 1.054 121.711 120.570 0.144 0.000 2.876 74 I HA -0.150 4.019 4.170 -0.001 0.000 0.264 74 I C 1.882 178.034 176.117 0.059 0.000 1.204 74 I CA 0.941 62.278 61.300 0.061 0.000 1.485 74 I CB -0.162 37.854 38.000 0.026 0.000 1.103 74 I HN 0.712 nan 8.210 nan 0.000 0.446 75 D N 0.258 120.706 120.400 0.080 0.000 2.154 75 D HA -0.179 4.460 4.640 -0.001 0.000 0.211 75 D C 1.982 178.292 176.300 0.017 0.000 0.977 75 D CA 2.092 56.111 54.000 0.032 0.000 0.869 75 D CB 0.065 40.867 40.800 0.003 0.000 1.022 75 D HN 0.387 nan 8.370 nan 0.000 0.461 76 T N -1.876 112.689 114.554 0.018 0.000 3.055 76 T HA -0.004 4.346 4.350 -0.001 0.000 0.265 76 T C 0.782 175.505 174.700 0.037 0.000 1.111 76 T CA 0.840 62.942 62.100 0.003 0.000 1.118 76 T CB -0.173 68.666 68.868 -0.047 0.000 0.909 76 T HN 0.355 nan 8.240 nan 0.000 0.501 77 E N 0.968 121.208 120.200 0.067 0.000 2.722 77 E HA -0.162 4.187 4.350 -0.001 0.000 0.265 77 E C -0.552 176.061 176.600 0.022 0.000 1.081 77 E CA 0.698 57.115 56.400 0.029 0.000 0.781 77 E CB -2.217 27.480 29.700 -0.005 0.000 1.372 77 E HN 0.672 nan 8.360 nan 0.000 0.423 78 T N -0.516 114.095 114.554 0.096 0.000 2.948 78 T HA 0.363 4.713 4.350 -0.001 0.000 0.285 78 T C 0.214 174.939 174.700 0.042 0.000 1.019 78 T CA -0.407 61.740 62.100 0.078 0.000 1.013 78 T CB 1.826 70.760 68.868 0.110 0.000 1.117 78 T HN 0.118 nan 8.240 nan 0.000 0.533 79 S N 0.392 116.044 115.700 -0.080 0.000 2.568 79 S HA 0.060 4.530 4.470 -0.001 0.000 0.282 79 S C 1.279 175.687 174.600 -0.320 0.000 1.338 79 S CA -0.462 57.552 58.200 -0.309 0.000 1.045 79 S CB 0.138 62.947 63.200 -0.650 0.000 0.873 79 S HN 0.679 nan 8.310 nan 0.000 0.516 80 V N 1.890 121.465 119.914 -0.566 0.000 3.649 80 V HA 0.611 4.730 4.120 -0.001 0.000 0.275 80 V C 0.956 176.845 176.094 -0.342 0.000 1.281 80 V CA 0.502 62.409 62.300 -0.654 0.000 1.143 80 V CB -1.353 30.004 31.823 -0.777 0.000 0.892 80 V HN 1.414 nan 8.190 nan 0.000 0.441 81 G N -0.653 107.839 108.800 -0.514 0.000 2.515 81 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.686 81 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.686 81 G C -1.285 173.136 174.900 -0.799 0.000 1.274 81 G CA -0.625 44.120 45.100 -0.592 0.000 0.874 81 G HN 0.294 nan 8.290 nan 0.000 0.631 82 Y N 0.420 120.267 120.300 -0.755 0.000 2.328 82 Y HA 0.756 5.305 4.550 -0.001 0.000 0.337 82 Y C 0.179 175.564 175.900 -0.858 0.000 0.966 82 Y CA -0.671 57.047 58.100 -0.637 0.000 1.136 82 Y CB 1.498 39.702 38.460 -0.428 0.000 1.170 82 Y HN 0.615 nan 8.280 nan 0.000 0.470 83 Y N 0.666 121.051 120.300 0.142 0.000 2.655 83 Y HA 0.456 5.006 4.550 -0.001 0.000 0.336 83 Y C -0.436 175.558 175.900 0.157 0.000 1.154 83 Y CA -1.698 56.466 58.100 0.106 0.000 1.055 83 Y CB 1.694 40.247 38.460 0.155 0.000 1.295 83 Y HN 0.430 nan 8.280 nan 0.000 0.465 84 N N 1.001 119.798 118.700 0.161 0.000 2.335 84 N HA 0.540 5.279 4.740 -0.001 0.000 0.304 84 N C -2.015 173.292 175.510 -0.339 0.000 1.135 84 N CA -0.677 52.318 53.050 -0.092 0.000 0.817 84 N CB 2.950 41.377 38.487 -0.101 0.000 1.294 84 N HN 0.451 nan 8.380 nan 0.000 0.497 85 L N 0.937 121.705 121.223 -0.758 0.000 2.342 85 L HA 0.367 4.707 4.340 -0.001 0.000 0.276 85 L C -0.298 176.307 176.870 -0.442 0.000 0.997 85 L CA -0.287 54.134 54.840 -0.698 0.000 0.838 85 L CB 0.884 42.230 42.059 -1.188 0.000 1.224 85 L HN 0.586 nan 8.230 nan 0.000 0.416 86 E N 3.602 123.652 120.200 -0.250 0.000 2.183 86 E HA 0.515 4.864 4.350 -0.001 0.000 0.271 86 E C -1.339 175.199 176.600 -0.102 0.000 0.919 86 E CA -0.856 55.456 56.400 -0.148 0.000 0.781 86 E CB 1.846 31.500 29.700 -0.076 0.000 1.140 86 E HN 0.465 nan 8.360 nan 0.000 0.402 87 V N 6.544 126.411 119.914 -0.078 0.000 2.488 87 V HA 0.106 4.226 4.120 -0.001 0.000 0.277 87 V C 0.968 177.075 176.094 0.022 0.000 1.046 87 V CA 0.287 62.569 62.300 -0.030 0.000 0.986 87 V CB 0.963 32.782 31.823 -0.007 0.000 0.989 87 V HN 0.785 nan 8.190 nan 0.000 0.475 88 I N 2.471 123.063 120.570 0.037 0.000 3.300 88 I HA 0.039 4.209 4.170 -0.001 0.000 0.279 88 I C 1.533 177.669 176.117 0.032 0.000 1.172 88 I CA 0.403 61.730 61.300 0.046 0.000 1.431 88 I CB 0.285 38.322 38.000 0.062 0.000 1.240 88 I HN 0.741 nan 8.210 nan 0.000 0.453 89 S N 0.676 116.395 115.700 0.031 0.000 2.598 89 S HA 0.015 4.484 4.470 -0.001 0.000 0.256 89 S C 0.948 175.577 174.600 0.049 0.000 1.350 89 S CA -0.257 57.961 58.200 0.030 0.000 0.984 89 S CB 1.047 64.271 63.200 0.039 0.000 0.930 89 S HN 0.140 nan 8.310 nan 0.000 0.577 90 E N 0.176 120.407 120.200 0.051 0.000 2.106 90 E HA -0.001 4.349 4.350 -0.001 0.000 0.192 90 E C 0.411 177.069 176.600 0.097 0.000 0.984 90 E CA 1.279 57.723 56.400 0.073 0.000 0.806 90 E CB 0.121 29.858 29.700 0.062 0.000 0.750 90 E HN 0.523 nan 8.360 nan 0.000 0.458 91 Q N -1.514 118.330 119.800 0.073 0.000 2.456 91 Q HA 0.728 5.068 4.340 -0.001 0.000 0.283 91 Q C -1.395 174.637 176.000 0.052 0.000 1.084 91 Q CA -0.833 55.003 55.803 0.055 0.000 0.801 91 Q CB 2.379 31.149 28.738 0.054 0.000 1.434 91 Q HN 0.057 nan 8.270 nan 0.000 0.419 92 A N 0.558 123.410 122.820 0.054 0.000 2.574 92 A HA 0.777 5.097 4.320 -0.001 0.000 0.297 92 A C -1.163 176.500 177.584 0.131 0.000 1.062 92 A CA -0.465 51.623 52.037 0.085 0.000 0.686 92 A CB 1.841 20.881 19.000 0.066 0.000 1.285 92 A HN 0.484 nan 8.150 nan 0.000 0.403 93 T N 1.123 115.759 114.554 0.138 0.000 2.812 93 T HA 0.767 5.117 4.350 -0.001 0.000 0.282 93 T C -0.299 174.490 174.700 0.148 0.000 0.990 93 T CA 0.217 62.399 62.100 0.137 0.000 0.960 93 T CB 1.478 70.450 68.868 0.173 0.000 0.948 93 T HN 1.681 nan 8.240 nan 0.000 0.438 94 A N 2.692 125.576 122.820 0.107 0.000 2.515 94 A HA 0.784 5.103 4.320 -0.001 0.000 0.298 94 A C -1.983 175.598 177.584 -0.006 0.000 1.059 94 A CA -0.827 51.285 52.037 0.124 0.000 0.698 94 A CB 1.166 20.212 19.000 0.077 0.000 1.289 94 A HN 0.741 nan 8.150 nan 0.000 0.404 95 Y N 0.543 120.962 120.300 0.200 0.000 2.331 95 Y HA 0.504 5.053 4.550 -0.001 0.000 0.338 95 Y C 0.041 176.039 175.900 0.163 0.000 0.992 95 Y CA -0.753 57.450 58.100 0.171 0.000 1.121 95 Y CB 1.954 40.519 38.460 0.174 0.000 1.184 95 Y HN 0.312 nan 8.280 nan 0.000 0.469 96 V N 6.287 126.330 119.914 0.215 0.000 2.293 96 V HA 0.369 4.489 4.120 -0.001 0.000 0.275 96 V C -0.316 175.892 176.094 0.190 0.000 1.021 96 V CA -0.668 61.720 62.300 0.146 0.000 0.815 96 V CB 0.173 32.014 31.823 0.031 0.000 1.025 96 V HN 0.568 nan 8.190 nan 0.000 0.448 97 I N 4.266 124.975 120.570 0.231 0.000 2.339 97 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 97 I C 0.346 176.607 176.117 0.240 0.000 0.994 97 I CA -0.682 60.734 61.300 0.194 0.000 1.191 97 I CB 1.437 39.520 38.000 0.139 0.000 1.343 97 I HN 0.394 nan 8.210 nan 0.000 0.458 98 K N 4.110 124.628 120.400 0.195 0.000 2.436 98 K HA 0.037 4.356 4.320 -0.001 0.000 0.275 98 K C 1.068 177.673 176.600 0.009 0.000 0.999 98 K CA -0.122 56.204 56.287 0.066 0.000 0.980 98 K CB 0.835 33.345 32.500 0.016 0.000 0.919 98 K HN 0.512 nan 8.250 nan 0.000 0.484 99 I N 3.615 124.150 120.570 -0.059 0.000 2.208 99 I HA -0.377 3.793 4.170 -0.001 0.000 0.245 99 I C 1.390 177.488 176.117 -0.031 0.000 1.097 99 I CA 1.843 63.116 61.300 -0.046 0.000 1.363 99 I CB -0.428 37.522 38.000 -0.084 0.000 1.051 99 I HN 0.812 nan 8.210 nan 0.000 0.413 100 N N 0.521 119.200 118.700 -0.035 0.000 2.049 100 N HA -0.307 4.432 4.740 -0.001 0.000 0.198 100 N C 1.605 177.106 175.510 -0.015 0.000 1.030 100 N CA 2.089 55.126 53.050 -0.022 0.000 0.870 100 N CB -0.882 37.592 38.487 -0.022 0.000 1.045 100 N HN 0.495 nan 8.380 nan 0.000 0.434 101 E N 0.108 120.304 120.200 -0.005 0.000 2.204 101 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 101 E C 1.831 178.428 176.600 -0.006 0.000 0.990 101 E CA 0.442 56.841 56.400 -0.002 0.000 0.821 101 E CB -0.103 29.602 29.700 0.010 0.000 0.750 101 E HN 0.393 nan 8.360 nan 0.000 0.477 102 L N 1.472 122.691 121.223 -0.007 0.000 2.109 102 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 102 L C 2.265 179.091 176.870 -0.073 0.000 1.086 102 L CA 1.577 56.409 54.840 -0.013 0.000 0.760 102 L CB -0.320 41.737 42.059 -0.003 0.000 0.910 102 L HN 0.031 nan 8.230 nan 0.000 0.437 103 K N 0.032 120.381 120.400 -0.084 0.000 2.044 103 K HA -0.297 4.023 4.320 -0.001 0.000 0.210 103 K C 1.956 178.505 176.600 -0.086 0.000 1.049 103 K CA 2.125 58.342 56.287 -0.117 0.000 0.927 103 K CB 0.034 32.497 32.500 -0.062 0.000 0.713 103 K HN 0.200 nan 8.250 nan 0.000 0.443 104 E N 0.615 120.793 120.200 -0.037 0.000 2.072 104 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 104 E C 1.925 178.538 176.600 0.022 0.000 0.985 104 E CA 1.102 57.498 56.400 -0.007 0.000 0.801 104 E CB -0.142 29.557 29.700 -0.003 0.000 0.750 104 E HN 0.297 nan 8.360 nan 0.000 0.452 105 L N -0.000 121.243 121.223 0.034 0.000 2.013 105 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 105 L C 2.491 179.475 176.870 0.190 0.000 1.073 105 L CA 1.249 56.175 54.840 0.143 0.000 0.753 105 L CB -0.481 41.666 42.059 0.146 0.000 0.890 105 L HN 0.233 nan 8.230 nan 0.000 0.432 106 L N -1.507 119.713 121.223 -0.004 0.000 2.109 106 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 106 L C 2.677 179.494 176.870 -0.089 0.000 1.086 106 L CA 0.750 55.493 54.840 -0.162 0.000 0.760 106 L CB -0.485 41.144 42.059 -0.717 0.000 0.910 106 L HN 0.201 nan 8.230 nan 0.000 0.437 107 S N -0.055 115.608 115.700 -0.062 0.000 2.383 107 S HA -0.147 4.323 4.470 -0.001 0.000 0.229 107 S C 1.750 176.390 174.600 0.067 0.000 1.030 107 S CA 1.262 59.482 58.200 0.034 0.000 1.002 107 S CB -0.076 63.137 63.200 0.022 0.000 0.829 107 S HN 0.370 nan 8.310 nan 0.000 0.467 108 K N 0.743 121.197 120.400 0.090 0.000 2.444 108 K HA 0.169 4.489 4.320 -0.001 0.000 0.193 108 K C 0.215 176.881 176.600 0.110 0.000 1.024 108 K CA 0.106 56.461 56.287 0.113 0.000 1.077 108 K CB 0.086 32.676 32.500 0.150 0.000 0.833 108 K HN 0.112 nan 8.250 nan 0.000 0.517 109 N N 0.935 119.672 118.700 0.061 0.000 2.664 109 N HA 0.106 4.846 4.740 -0.001 0.000 0.268 109 N C 0.381 175.859 175.510 -0.053 0.000 1.222 109 N CA -0.064 52.947 53.050 -0.065 0.000 0.805 109 N CB 0.891 39.201 38.487 -0.295 0.000 1.399 109 N HN -0.083 nan 8.380 nan 0.000 0.547 110 L N 0.972 122.180 121.223 -0.025 0.000 2.201 110 L HA -0.062 4.278 4.340 -0.001 0.000 0.212 110 L C 1.926 178.803 176.870 0.012 0.000 1.105 110 L CA 1.017 55.840 54.840 -0.029 0.000 0.775 110 L CB -0.375 41.664 42.059 -0.034 0.000 0.913 110 L HN 0.418 nan 8.230 nan 0.000 0.440 111 T N -1.643 112.888 114.554 -0.039 0.000 2.684 111 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 111 T C 1.810 176.446 174.700 -0.106 0.000 1.036 111 T CA 1.348 63.405 62.100 -0.071 0.000 1.148 111 T CB -0.310 68.379 68.868 -0.299 0.000 0.863 111 T HN 0.367 nan 8.240 nan 0.000 0.436 112 H N -0.247 118.796 119.070 -0.044 0.000 2.423 112 H HA 0.067 4.622 4.556 -0.001 0.000 0.297 112 H C 2.071 177.403 175.328 0.006 0.000 1.075 112 H CA 0.606 56.613 56.048 -0.069 0.000 1.342 112 H CB -0.573 29.105 29.762 -0.141 0.000 1.395 112 H HN 0.253 nan 8.280 nan 0.000 0.530 113 F N 1.109 121.009 119.950 -0.083 0.000 2.134 113 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 113 F C 1.946 177.652 175.800 -0.157 0.000 1.097 113 F CA 0.733 58.633 58.000 -0.166 0.000 1.264 113 F CB -0.805 38.003 39.000 -0.321 0.000 1.001 113 F HN -0.075 nan 8.300 nan 0.000 0.479 114 F N -0.936 119.104 119.950 0.151 0.000 2.134 114 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 114 F C 2.437 178.285 175.800 0.080 0.000 1.097 114 F CA 1.554 59.558 58.000 0.006 0.000 1.264 114 F CB -1.646 37.299 39.000 -0.092 0.000 1.001 114 F HN 0.079 nan 8.300 nan 0.000 0.479 115 Y N 0.698 121.083 120.300 0.142 0.000 2.081 115 Y HA -0.283 4.266 4.550 -0.001 0.000 0.280 115 Y C 2.362 178.243 175.900 -0.032 0.000 1.163 115 Y CA 1.849 59.959 58.100 0.016 0.000 1.135 115 Y CB -0.929 37.483 38.460 -0.081 0.000 0.970 115 Y HN -0.127 nan 8.280 nan 0.000 0.498 116 V N 0.126 119.867 119.914 -0.288 0.000 2.287 116 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 116 V C 2.233 178.270 176.094 -0.094 0.000 1.053 116 V CA 2.108 64.215 62.300 -0.321 0.000 1.027 116 V CB -1.163 30.562 31.823 -0.163 0.000 0.646 116 V HN 0.508 nan 8.190 nan 0.000 0.447 117 F N 0.816 120.749 119.950 -0.029 0.000 2.069 117 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 117 F C 2.652 178.433 175.800 -0.033 0.000 1.113 117 F CA 2.434 60.441 58.000 0.011 0.000 1.214 117 F CB -0.420 38.600 39.000 0.033 0.000 0.978 117 F HN 0.142 nan 8.300 nan 0.000 0.474 118 Q N -0.694 119.274 119.800 0.281 0.000 2.226 118 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 118 Q C 1.855 177.838 176.000 -0.029 0.000 0.975 118 Q CA 2.006 57.894 55.803 0.142 0.000 0.866 118 Q CB -0.170 28.640 28.738 0.121 0.000 0.915 118 Q HN 0.425 nan 8.270 nan 0.000 0.440 119 T N 0.788 115.203 114.554 -0.232 0.000 2.777 119 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 119 T C 1.546 176.112 174.700 -0.224 0.000 1.040 119 T CA 0.917 62.792 62.100 -0.375 0.000 1.141 119 T CB -0.081 68.332 68.868 -0.759 0.000 0.868 119 T HN 0.149 nan 8.240 nan 0.000 0.444 120 L N 1.261 122.374 121.223 -0.184 0.000 2.093 120 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 120 L C 2.644 179.491 176.870 -0.039 0.000 1.085 120 L CA 1.533 56.309 54.840 -0.107 0.000 0.755 120 L CB -0.922 41.034 42.059 -0.172 0.000 0.904 120 L HN 0.299 nan 8.230 nan 0.000 0.435 121 Q N -0.629 119.141 119.800 -0.050 0.000 2.152 121 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 121 Q C 2.169 178.257 176.000 0.147 0.000 0.985 121 Q CA 1.591 57.416 55.803 0.037 0.000 0.863 121 Q CB -0.248 28.539 28.738 0.081 0.000 0.904 121 Q HN 0.485 nan 8.270 nan 0.000 0.422 122 K N 0.449 120.971 120.400 0.203 0.000 2.057 122 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 122 K C 2.158 179.019 176.600 0.434 0.000 1.049 122 K CA 1.319 57.840 56.287 0.390 0.000 0.931 122 K CB -0.050 32.718 32.500 0.446 0.000 0.714 122 K HN 0.043 nan 8.250 nan 0.000 0.440 123 Q N 1.061 121.075 119.800 0.356 0.000 2.061 123 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 123 Q C 1.877 177.966 176.000 0.150 0.000 0.984 123 Q CA 1.726 57.684 55.803 0.259 0.000 0.846 123 Q CB -0.305 28.597 28.738 0.272 0.000 0.902 123 Q HN 0.079 nan 8.270 nan 0.000 0.421 124 V N 0.473 120.457 119.914 0.116 0.000 2.295 124 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 124 V C 2.407 178.542 176.094 0.068 0.000 1.049 124 V CA 2.030 64.367 62.300 0.061 0.000 1.024 124 V CB -0.979 30.866 31.823 0.035 0.000 0.648 124 V HN 0.646 nan 8.190 nan 0.000 0.447 125 S N -0.765 115.025 115.700 0.150 0.000 2.368 125 S HA -0.270 4.199 4.470 -0.001 0.000 0.224 125 S C 2.000 176.619 174.600 0.032 0.000 1.029 125 S CA 1.640 59.950 58.200 0.184 0.000 0.988 125 S CB -0.840 62.577 63.200 0.362 0.000 0.838 125 S HN 0.596 nan 8.310 nan 0.000 0.462 126 Y N 2.671 122.774 120.300 -0.328 0.000 2.128 126 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 126 Y C 2.719 178.306 175.900 -0.521 0.000 1.154 126 Y CA 1.560 59.083 58.100 -0.961 0.000 1.149 126 Y CB -0.859 36.912 38.460 -1.148 0.000 0.976 126 Y HN 0.286 nan 8.280 nan 0.000 0.505 127 S N 0.343 115.897 115.700 -0.243 0.000 2.370 127 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 127 S C 2.071 176.569 174.600 -0.169 0.000 1.033 127 S CA 1.608 59.679 58.200 -0.215 0.000 1.011 127 S CB -0.596 62.552 63.200 -0.086 0.000 0.852 127 S HN 0.457 nan 8.310 nan 0.000 0.457 128 L N 0.841 121.997 121.223 -0.111 0.000 2.017 128 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 128 L C 2.808 179.662 176.870 -0.027 0.000 1.073 128 L CA 1.326 56.142 54.840 -0.039 0.000 0.745 128 L CB -0.758 41.296 42.059 -0.010 0.000 0.894 128 L HN 0.330 nan 8.230 nan 0.000 0.432 129 A N 0.108 122.858 122.820 -0.117 0.000 1.877 129 A HA -0.276 4.044 4.320 -0.001 0.000 0.216 129 A C 2.384 179.894 177.584 -0.123 0.000 1.186 129 A CA 2.112 54.091 52.037 -0.098 0.000 0.620 129 A CB -0.507 18.413 19.000 -0.134 0.000 0.822 129 A HN 0.329 nan 8.150 nan 0.000 0.443 130 K N -1.625 118.580 120.400 -0.326 0.000 2.063 130 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 130 K C 1.808 178.334 176.600 -0.122 0.000 1.048 130 K CA 1.758 57.859 56.287 -0.309 0.000 0.928 130 K CB -0.335 31.770 32.500 -0.659 0.000 0.713 130 K HN 0.423 nan 8.250 nan 0.000 0.442 131 F N 2.221 122.048 119.950 -0.205 0.000 2.113 131 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 131 F C 2.216 178.024 175.800 0.014 0.000 1.103 131 F CA 1.733 59.672 58.000 -0.102 0.000 1.248 131 F CB -0.439 38.500 39.000 -0.102 0.000 0.999 131 F HN 0.182 nan 8.300 nan 0.000 0.475 132 N N 0.725 119.509 118.700 0.140 0.000 2.018 132 N HA -0.243 4.497 4.740 -0.001 0.000 0.196 132 N C 1.457 176.979 175.510 0.021 0.000 1.043 132 N CA 2.296 55.392 53.050 0.076 0.000 0.856 132 N CB -0.575 37.968 38.487 0.094 0.000 1.042 132 N HN 0.259 nan 8.380 nan 0.000 0.423 133 D N -0.285 120.162 120.400 0.078 0.000 2.149 133 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 133 D C 1.675 178.029 176.300 0.090 0.000 0.990 133 D CA 0.828 54.891 54.000 0.104 0.000 0.839 133 D CB -0.497 40.397 40.800 0.156 0.000 0.948 133 D HN 0.328 nan 8.370 nan 0.000 0.460 134 F N 0.757 120.616 119.950 -0.152 0.000 2.367 134 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 134 F C 2.544 178.203 175.800 -0.236 0.000 1.094 134 F CA 0.458 58.353 58.000 -0.175 0.000 1.409 134 F CB -0.154 38.724 39.000 -0.203 0.000 1.064 134 F HN -0.148 nan 8.300 nan 0.000 0.528 135 S N 0.103 115.699 115.700 -0.174 0.000 2.377 135 S HA -0.078 4.392 4.470 -0.001 0.000 0.223 135 S C 2.061 176.602 174.600 -0.098 0.000 1.030 135 S CA 0.803 58.857 58.200 -0.242 0.000 0.970 135 S CB -0.168 62.790 63.200 -0.404 0.000 0.830 135 S HN 0.118 nan 8.310 nan 0.000 0.473 136 I N 2.264 122.802 120.570 -0.054 0.000 2.252 136 I HA -0.027 4.143 4.170 -0.001 0.000 0.245 136 I C 0.827 176.943 176.117 -0.000 0.000 1.102 136 I CA 1.179 62.468 61.300 -0.018 0.000 1.385 136 I CB -1.084 36.913 38.000 -0.006 0.000 1.064 136 I HN 0.246 nan 8.210 nan 0.000 0.414 137 N N 0.842 119.552 118.700 0.016 0.000 2.480 137 N HA 0.263 5.003 4.740 -0.001 0.000 0.281 137 N C 0.872 176.387 175.510 0.009 0.000 1.381 137 N CA 0.639 53.726 53.050 0.061 0.000 0.903 137 N CB 1.324 39.943 38.487 0.220 0.000 1.274 137 N HN 0.384 nan 8.380 nan 0.000 0.505 138 G N 1.961 110.748 108.800 -0.022 0.000 2.578 138 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.284 138 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.284 138 G C 0.991 175.839 174.900 -0.086 0.000 1.283 138 G CA 0.056 45.131 45.100 -0.043 0.000 0.944 138 G HN 0.221 nan 8.290 nan 0.000 0.558 139 K N -0.346 120.004 120.400 -0.083 0.000 2.211 139 K HA 0.115 4.434 4.320 -0.001 0.000 0.203 139 K C 2.526 179.023 176.600 -0.171 0.000 1.050 139 K CA 1.186 57.405 56.287 -0.112 0.000 0.945 139 K CB -0.563 31.895 32.500 -0.069 0.000 0.732 139 K HN 0.454 nan 8.250 nan 0.000 0.451 140 L N 0.261 121.382 121.223 -0.169 0.000 2.017 140 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 140 L C 2.076 178.718 176.870 -0.380 0.000 1.073 140 L CA 1.914 56.601 54.840 -0.256 0.000 0.745 140 L CB -0.823 41.090 42.059 -0.244 0.000 0.894 140 L HN 0.253 nan 8.230 nan 0.000 0.432 141 G N -1.382 107.244 108.800 -0.289 0.000 2.422 141 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 141 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 141 G C 1.626 176.301 174.900 -0.376 0.000 1.146 141 G CA 0.849 45.822 45.100 -0.211 0.000 0.769 141 G HN 0.429 nan 8.290 nan 0.000 0.547 142 S N 0.396 115.791 115.700 -0.508 0.000 2.356 142 S HA -0.057 4.413 4.470 -0.001 0.000 0.223 142 S C 2.278 176.447 174.600 -0.718 0.000 1.032 142 S CA 0.772 58.392 58.200 -0.966 0.000 1.005 142 S CB -0.144 62.700 63.200 -0.592 0.000 0.867 142 S HN 0.234 nan 8.310 nan 0.000 0.449 143 I N 1.286 121.625 120.570 -0.384 0.000 2.252 143 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 143 I C 2.462 178.439 176.117 -0.232 0.000 1.102 143 I CA 0.862 62.008 61.300 -0.255 0.000 1.385 143 I CB -1.526 36.351 38.000 -0.205 0.000 1.064 143 I HN 0.352 nan 8.210 nan 0.000 0.414 144 C N 0.596 119.748 119.300 -0.246 0.000 2.413 144 C HA -0.152 4.308 4.460 -0.001 0.000 0.276 144 C C 3.172 178.123 174.990 -0.065 0.000 1.248 144 C CA 1.355 60.286 59.018 -0.145 0.000 1.742 144 C CB -0.991 26.648 27.740 -0.168 0.000 2.017 144 C HN 0.518 nan 8.230 nan 0.000 0.481 145 S N -0.179 115.447 115.700 -0.123 0.000 2.387 145 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 145 S C 1.800 176.457 174.600 0.096 0.000 1.026 145 S CA 1.202 59.403 58.200 0.001 0.000 0.972 145 S CB -0.404 62.758 63.200 -0.064 0.000 0.814 145 S HN 0.626 nan 8.310 nan 0.000 0.477 146 Q N 1.533 121.345 119.800 0.020 0.000 2.084 146 Q HA 0.035 4.375 4.340 -0.001 0.000 0.202 146 Q C 1.935 177.979 176.000 0.074 0.000 0.978 146 Q CA 1.326 57.223 55.803 0.157 0.000 0.844 146 Q CB -0.606 28.237 28.738 0.176 0.000 0.898 146 Q HN 0.519 nan 8.270 nan 0.000 0.426 147 L N -0.204 121.003 121.223 -0.026 0.000 2.012 147 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 147 L C 2.408 179.265 176.870 -0.022 0.000 1.073 147 L CA 1.289 56.091 54.840 -0.062 0.000 0.748 147 L CB -0.708 41.277 42.059 -0.123 0.000 0.891 147 L HN 0.319 nan 8.230 nan 0.000 0.431 148 L N -0.040 121.198 121.223 0.025 0.000 1.989 148 L HA -0.257 4.082 4.340 -0.001 0.000 0.211 148 L C 2.523 179.441 176.870 0.079 0.000 1.071 148 L CA 1.610 56.470 54.840 0.034 0.000 0.749 148 L CB -0.192 41.960 42.059 0.155 0.000 0.890 148 L HN 0.078 nan 8.230 nan 0.000 0.431 149 I N -0.672 120.043 120.570 0.241 0.000 2.113 149 I HA -0.361 3.809 4.170 -0.001 0.000 0.242 149 I C 2.224 178.433 176.117 0.153 0.000 1.064 149 I CA 1.259 62.766 61.300 0.346 0.000 1.320 149 I CB -0.385 37.879 38.000 0.440 0.000 1.028 149 I HN 0.296 nan 8.210 nan 0.000 0.406 150 L N 0.036 121.319 121.223 0.100 0.000 2.141 150 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 150 L C 2.574 179.457 176.870 0.022 0.000 1.094 150 L CA 1.864 56.762 54.840 0.097 0.000 0.763 150 L CB -1.653 40.425 42.059 0.031 0.000 0.908 150 L HN 0.267 nan 8.230 nan 0.000 0.437 151 T N -1.753 112.746 114.554 -0.091 0.000 2.737 151 T HA -0.191 4.158 4.350 -0.001 0.000 0.265 151 T C 1.809 176.337 174.700 -0.287 0.000 1.038 151 T CA 1.341 63.318 62.100 -0.204 0.000 1.144 151 T CB -0.315 68.372 68.868 -0.302 0.000 0.866 151 T HN 0.137 nan 8.240 nan 0.000 0.434 152 Y N 0.989 121.112 120.300 -0.294 0.000 2.200 152 Y HA -0.038 4.512 4.550 -0.001 0.000 0.290 152 Y C 2.585 178.291 175.900 -0.323 0.000 1.137 152 Y CA 0.246 58.099 58.100 -0.411 0.000 1.163 152 Y CB -0.725 37.178 38.460 -0.928 0.000 0.988 152 Y HN 0.009 nan 8.280 nan 0.000 0.518 153 V N -2.172 117.637 119.914 -0.174 0.000 2.488 153 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 153 V C 0.732 176.414 176.094 -0.687 0.000 1.046 153 V CA 1.637 63.685 62.300 -0.421 0.000 1.053 153 V CB -0.578 30.901 31.823 -0.573 0.000 0.679 153 V HN 0.357 nan 8.190 nan 0.000 0.458 154 Y N -0.012 120.257 120.300 -0.052 0.000 2.588 154 Y HA 0.570 5.120 4.550 -0.001 0.000 0.247 154 Y C 1.329 177.174 175.900 -0.093 0.000 1.157 154 Y CA -0.546 57.511 58.100 -0.071 0.000 1.215 154 Y CB 0.043 38.445 38.460 -0.098 0.000 1.245 154 Y HN 0.170 nan 8.280 nan 0.000 0.534 155 G N 1.353 110.140 108.800 -0.021 0.000 2.390 155 G HA2 0.478 4.437 3.960 -0.001 0.000 0.270 155 G HA3 0.478 4.437 3.960 -0.001 0.000 0.270 155 G C -0.377 174.484 174.900 -0.066 0.000 1.211 155 G CA -0.459 44.598 45.100 -0.072 0.000 0.842 155 G HN 0.069 nan 8.290 nan 0.000 0.519 156 K N 1.594 121.946 120.400 -0.080 0.000 2.371 156 K HA 0.261 4.581 4.320 -0.001 0.000 0.251 156 K C -0.852 175.713 176.600 -0.058 0.000 0.934 156 K CA -0.756 55.494 56.287 -0.061 0.000 0.798 156 K CB 2.593 35.064 32.500 -0.048 0.000 1.204 156 K HN 0.461 nan 8.250 nan 0.000 0.427 157 E N 1.659 121.837 120.200 -0.036 0.000 2.366 157 E HA 0.047 4.396 4.350 -0.001 0.000 0.266 157 E C -0.114 176.492 176.600 0.010 0.000 1.015 157 E CA 0.239 56.629 56.400 -0.017 0.000 0.906 157 E CB 0.688 30.376 29.700 -0.019 0.000 0.979 157 E HN 0.555 nan 8.360 nan 0.000 0.443 158 T N -0.507 114.075 114.554 0.047 0.000 2.916 158 T HA 0.459 4.808 4.350 -0.001 0.000 0.292 158 T C -2.004 172.731 174.700 0.059 0.000 1.064 158 T CA -2.070 60.078 62.100 0.080 0.000 1.011 158 T CB 1.454 70.442 68.868 0.200 0.000 1.152 158 T HN 0.070 nan 8.240 nan 0.000 0.510 159 P HA 0.102 nan 4.420 nan 0.000 0.228 159 P C 0.251 177.546 177.300 -0.008 0.000 1.151 159 P CA 0.697 63.801 63.100 0.007 0.000 0.770 159 P CB 0.013 31.708 31.700 -0.008 0.000 0.786 160 D N -0.777 119.620 120.400 -0.005 0.000 2.388 160 D HA 0.323 4.963 4.640 -0.001 0.000 0.221 160 D C 1.297 177.615 176.300 0.030 0.000 1.133 160 D CA 0.489 54.439 54.000 -0.083 0.000 0.831 160 D CB 0.467 41.069 40.800 -0.328 0.000 0.962 160 D HN 0.146 nan 8.370 nan 0.000 0.502 161 G N 0.722 109.589 108.800 0.112 0.000 2.352 161 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.324 161 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.324 161 G C -1.009 173.973 174.900 0.137 0.000 1.249 161 G CA -0.996 44.177 45.100 0.122 0.000 1.053 161 G HN 0.126 nan 8.290 nan 0.000 0.492 162 I N 1.489 122.096 120.570 0.061 0.000 2.291 162 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 162 I C 0.719 176.762 176.117 -0.122 0.000 1.050 162 I CA -0.341 60.937 61.300 -0.036 0.000 1.245 162 I CB 1.329 39.274 38.000 -0.091 0.000 1.405 162 I HN 0.513 nan 8.210 nan 0.000 0.478 163 K N 7.470 127.709 120.400 -0.269 0.000 2.349 163 K HA 0.346 4.665 4.320 -0.001 0.000 0.288 163 K C -0.377 176.030 176.600 -0.321 0.000 1.058 163 K CA -0.342 55.576 56.287 -0.615 0.000 0.953 163 K CB 0.591 32.623 32.500 -0.781 0.000 0.997 163 K HN 0.567 nan 8.250 nan 0.000 0.477 164 I N 5.390 125.808 120.570 -0.255 0.000 2.347 164 I HA -0.019 4.150 4.170 -0.001 0.000 0.294 164 I C 1.101 177.149 176.117 -0.115 0.000 1.090 164 I CA -0.157 61.083 61.300 -0.100 0.000 1.314 164 I CB 0.842 38.837 38.000 -0.008 0.000 1.423 164 I HN 0.755 nan 8.210 nan 0.000 0.503 165 T N 4.210 118.719 114.554 -0.075 0.000 3.312 165 T HA 0.241 4.590 4.350 -0.001 0.000 0.251 165 T C 0.465 175.104 174.700 -0.103 0.000 1.012 165 T CA -0.329 61.719 62.100 -0.086 0.000 0.925 165 T CB -0.156 68.685 68.868 -0.045 0.000 1.049 165 T HN 0.325 nan 8.240 nan 0.000 0.583 166 L N 1.773 122.895 121.223 -0.169 0.000 2.426 166 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 166 L C 0.785 177.558 176.870 -0.162 0.000 1.169 166 L CA -0.018 54.633 54.840 -0.315 0.000 0.836 166 L CB 0.816 42.620 42.059 -0.425 0.000 1.112 166 L HN 0.184 nan 8.230 nan 0.000 0.465 167 D N 1.564 121.874 120.400 -0.150 0.000 2.088 167 D HA -0.141 4.498 4.640 -0.001 0.000 0.191 167 D C 0.455 176.740 176.300 -0.025 0.000 0.992 167 D CA 1.742 55.701 54.000 -0.068 0.000 0.831 167 D CB 0.080 40.851 40.800 -0.048 0.000 0.973 167 D HN 0.460 nan 8.370 nan 0.000 0.447 168 N N 0.195 118.892 118.700 -0.005 0.000 2.644 168 N HA 0.148 4.887 4.740 -0.001 0.000 0.313 168 N C -0.993 174.557 175.510 0.066 0.000 1.863 168 N CA -0.265 52.806 53.050 0.035 0.000 0.918 168 N CB 1.193 39.703 38.487 0.038 0.000 1.320 168 N HN 0.048 nan 8.380 nan 0.000 0.490 169 L N 2.040 123.317 121.223 0.090 0.000 2.268 169 L HA 0.301 4.641 4.340 -0.001 0.000 0.289 169 L C 0.563 177.579 176.870 0.243 0.000 1.064 169 L CA 0.064 54.998 54.840 0.156 0.000 0.824 169 L CB 0.334 42.496 42.059 0.172 0.000 1.202 169 L HN 0.192 nan 8.230 nan 0.000 0.433 170 T N 0.910 115.562 114.554 0.163 0.000 2.940 170 T HA 0.326 4.676 4.350 -0.001 0.000 0.288 170 T C 1.031 175.792 174.700 0.102 0.000 1.045 170 T CA -0.679 61.492 62.100 0.117 0.000 1.018 170 T CB 1.189 70.070 68.868 0.020 0.000 1.151 170 T HN 0.559 nan 8.240 nan 0.000 0.529 171 M N 0.482 120.115 119.600 0.055 0.000 2.082 171 M HA -0.094 4.386 4.480 -0.001 0.000 0.258 171 M C 2.459 178.698 176.300 -0.102 0.000 1.069 171 M CA 1.988 57.286 55.300 -0.003 0.000 1.102 171 M CB -0.778 31.806 32.600 -0.026 0.000 1.336 171 M HN 0.880 nan 8.290 nan 0.000 0.404 172 Q N -0.179 119.520 119.800 -0.170 0.000 2.084 172 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 172 Q C 1.856 177.466 176.000 -0.650 0.000 0.978 172 Q CA 1.772 57.342 55.803 -0.388 0.000 0.844 172 Q CB -0.092 28.425 28.738 -0.367 0.000 0.898 172 Q HN 0.476 nan 8.270 nan 0.000 0.426 173 E N 0.199 120.185 120.200 -0.356 0.000 2.031 173 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 173 E C 2.114 178.688 176.600 -0.044 0.000 0.994 173 E CA 1.061 57.357 56.400 -0.173 0.000 0.800 173 E CB -0.416 29.303 29.700 0.033 0.000 0.752 173 E HN 0.418 nan 8.360 nan 0.000 0.447 174 L N 0.355 121.561 121.223 -0.029 0.000 2.051 174 L HA -0.211 4.129 4.340 -0.001 0.000 0.214 174 L C 2.440 179.306 176.870 -0.006 0.000 1.076 174 L CA 1.571 56.401 54.840 -0.015 0.000 0.758 174 L CB -0.643 41.358 42.059 -0.097 0.000 0.890 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 G N -1.825 106.937 108.800 -0.063 0.000 2.421 175 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 175 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 175 G C 1.222 176.198 174.900 0.128 0.000 1.143 175 G CA 0.183 45.278 45.100 -0.008 0.000 0.784 175 G HN 0.242 nan 8.290 nan 0.000 0.541 176 Y N 1.741 122.068 120.300 0.045 0.000 2.274 176 Y HA -0.020 4.530 4.550 -0.001 0.000 0.290 176 Y C 3.086 179.011 175.900 0.042 0.000 1.145 176 Y CA 0.558 58.680 58.100 0.037 0.000 1.203 176 Y CB -0.658 37.818 38.460 0.027 0.000 0.984 176 Y HN 0.152 nan 8.280 nan 0.000 0.533 177 S N -0.741 115.093 115.700 0.222 0.000 2.436 177 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 177 S C 1.940 176.695 174.600 0.259 0.000 1.014 177 S CA 1.130 59.446 58.200 0.193 0.000 0.950 177 S CB -0.299 63.039 63.200 0.229 0.000 0.784 177 S HN 0.562 nan 8.310 nan 0.000 0.504 178 S N -0.053 115.781 115.700 0.223 0.000 2.539 178 S HA 0.430 4.899 4.470 -0.001 0.000 0.221 178 S C 1.224 175.922 174.600 0.163 0.000 0.987 178 S CA 0.470 58.810 58.200 0.235 0.000 0.929 178 S CB 0.321 63.562 63.200 0.069 0.000 0.832 178 S HN 0.640 nan 8.310 nan 0.000 0.492 179 G N 1.336 110.220 108.800 0.140 0.000 2.160 179 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 179 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 179 G C -0.175 174.760 174.900 0.059 0.000 1.022 179 G CA 0.262 45.419 45.100 0.096 0.000 0.741 179 G HN 0.616 nan 8.290 nan 0.000 0.508 180 I N 0.573 121.184 120.570 0.067 0.000 2.328 180 I HA 0.519 4.688 4.170 -0.001 0.000 0.287 180 I C 1.373 177.525 176.117 0.059 0.000 1.012 180 I CA -0.140 61.176 61.300 0.026 0.000 1.195 180 I CB 1.510 39.518 38.000 0.013 0.000 1.350 180 I HN 0.123 nan 8.210 nan 0.000 0.464 181 A N 4.865 127.676 122.820 -0.015 0.000 2.167 181 A HA 0.024 4.343 4.320 -0.001 0.000 0.214 181 A C 0.561 178.247 177.584 0.170 0.000 1.151 181 A CA 0.823 52.895 52.037 0.057 0.000 0.735 181 A CB -0.333 18.648 19.000 -0.032 0.000 0.802 181 A HN 0.628 nan 8.150 nan 0.000 0.467 182 H N -0.458 118.647 119.070 0.059 0.000 2.623 182 H HA 0.337 4.893 4.556 -0.001 0.000 0.299 182 H C 1.116 176.448 175.328 0.007 0.000 1.052 182 H CA -0.476 55.592 56.048 0.033 0.000 1.231 182 H CB 1.312 31.089 29.762 0.024 0.000 1.389 182 H HN 0.189 nan 8.280 nan 0.000 0.469 183 S N 2.748 118.514 115.700 0.109 0.000 2.389 183 S HA -0.259 4.210 4.470 -0.001 0.000 0.231 183 S C 2.212 176.825 174.600 0.021 0.000 1.052 183 S CA 2.117 60.331 58.200 0.023 0.000 1.053 183 S CB 0.039 63.236 63.200 -0.006 0.000 0.886 183 S HN 0.815 nan 8.310 nan 0.000 0.456 184 S N 1.755 117.474 115.700 0.031 0.000 2.365 184 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 184 S C 2.092 176.709 174.600 0.029 0.000 1.039 184 S CA 1.395 59.604 58.200 0.015 0.000 1.033 184 S CB -1.096 62.101 63.200 -0.004 0.000 0.887 184 S HN 0.690 nan 8.310 nan 0.000 0.447 185 A N 1.592 124.451 122.820 0.066 0.000 1.898 185 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 185 A C 2.468 180.059 177.584 0.012 0.000 1.181 185 A CA 1.572 53.636 52.037 0.046 0.000 0.620 185 A CB -1.186 17.854 19.000 0.067 0.000 0.819 185 A HN 0.467 nan 8.150 nan 0.000 0.442 186 V N 1.146 121.064 119.914 0.007 0.000 2.332 186 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 186 V C 2.990 179.068 176.094 -0.028 0.000 1.055 186 V CA 2.417 64.703 62.300 -0.023 0.000 1.038 186 V CB -1.199 30.604 31.823 -0.034 0.000 0.651 186 V HN 0.836 nan 8.190 nan 0.000 0.450 187 S N 0.500 116.190 115.700 -0.017 0.000 2.400 187 S HA -0.261 4.208 4.470 -0.001 0.000 0.232 187 S C 2.072 176.661 174.600 -0.018 0.000 1.025 187 S CA 1.222 59.411 58.200 -0.018 0.000 0.993 187 S CB -0.437 62.751 63.200 -0.019 0.000 0.808 187 S HN 0.506 nan 8.310 nan 0.000 0.478 188 R N 0.853 121.344 120.500 -0.016 0.000 2.115 188 R HA 0.202 4.542 4.340 -0.001 0.000 0.230 188 R C 2.252 178.535 176.300 -0.029 0.000 1.111 188 R CA 1.225 57.315 56.100 -0.017 0.000 0.976 188 R CB -0.869 29.425 30.300 -0.010 0.000 0.870 188 R HN 0.560 nan 8.270 nan 0.000 0.445 189 I N 0.452 120.997 120.570 -0.041 0.000 2.333 189 I HA -0.192 3.977 4.170 -0.001 0.000 0.246 189 I C 2.050 178.126 176.117 -0.068 0.000 1.106 189 I CA 0.678 61.940 61.300 -0.064 0.000 1.411 189 I CB -0.194 37.754 38.000 -0.087 0.000 1.082 189 I HN -0.038 nan 8.210 nan 0.000 0.420 190 I N 0.355 120.892 120.570 -0.055 0.000 2.361 190 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 190 I C 2.755 178.864 176.117 -0.013 0.000 1.133 190 I CA 1.432 62.714 61.300 -0.031 0.000 1.413 190 I CB -1.255 36.754 38.000 0.016 0.000 1.073 190 I HN 0.239 nan 8.210 nan 0.000 0.424 191 S N 0.833 116.522 115.700 -0.018 0.000 2.355 191 S HA -0.240 4.230 4.470 -0.001 0.000 0.222 191 S C 2.102 176.685 174.600 -0.027 0.000 1.031 191 S CA 1.776 59.966 58.200 -0.016 0.000 0.993 191 S CB -0.060 63.131 63.200 -0.016 0.000 0.859 191 S HN 0.295 nan 8.310 nan 0.000 0.453 192 K N 1.239 121.618 120.400 -0.035 0.000 2.020 192 K HA -0.012 4.308 4.320 -0.001 0.000 0.212 192 K C 2.007 178.563 176.600 -0.075 0.000 1.050 192 K CA 1.861 58.124 56.287 -0.040 0.000 0.929 192 K CB -0.803 31.677 32.500 -0.033 0.000 0.714 192 K HN 0.481 nan 8.250 nan 0.000 0.443 193 L N 0.233 121.393 121.223 -0.104 0.000 2.093 193 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 193 L C 2.414 179.201 176.870 -0.139 0.000 1.085 193 L CA 1.378 56.109 54.840 -0.182 0.000 0.755 193 L CB -0.353 41.596 42.059 -0.183 0.000 0.904 193 L HN 0.187 nan 8.230 nan 0.000 0.435 194 K N -0.236 120.128 120.400 -0.061 0.000 2.057 194 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 194 K C 2.153 178.727 176.600 -0.044 0.000 1.049 194 K CA 1.399 57.669 56.287 -0.029 0.000 0.931 194 K CB -0.088 32.417 32.500 0.009 0.000 0.714 194 K HN 0.101 nan 8.250 nan 0.000 0.440 195 Q N 1.587 121.361 119.800 -0.044 0.000 2.224 195 Q HA -0.133 4.207 4.340 -0.001 0.000 0.203 195 Q C 0.781 176.754 176.000 -0.045 0.000 0.970 195 Q CA 1.605 57.387 55.803 -0.035 0.000 0.865 195 Q CB 0.164 28.888 28.738 -0.024 0.000 0.922 195 Q HN 0.270 nan 8.270 nan 0.000 0.445 196 E N -0.203 119.949 120.200 -0.080 0.000 2.465 196 E HA 0.072 4.422 4.350 -0.001 0.000 0.191 196 E C -0.493 176.038 176.600 -0.115 0.000 1.053 196 E CA -0.012 56.334 56.400 -0.091 0.000 0.869 196 E CB 0.222 29.847 29.700 -0.124 0.000 0.977 196 E HN 0.256 nan 8.360 nan 0.000 0.483 197 K N -1.158 119.182 120.400 -0.100 0.000 3.281 197 K HA -0.200 4.120 4.320 -0.001 0.000 0.295 197 K C 0.731 177.266 176.600 -0.110 0.000 1.233 197 K CA 0.346 56.585 56.287 -0.079 0.000 0.866 197 K CB -1.928 30.543 32.500 -0.047 0.000 1.265 197 K HN 0.036 nan 8.250 nan 0.000 0.482 198 V N 0.369 120.163 119.914 -0.199 0.000 2.446 198 V HA 0.012 4.131 4.120 -0.001 0.000 0.244 198 V C 1.264 177.294 176.094 -0.106 0.000 1.039 198 V CA 1.739 63.895 62.300 -0.241 0.000 1.045 198 V CB -0.364 31.125 31.823 -0.557 0.000 0.681 198 V HN 0.455 nan 8.190 nan 0.000 0.459 199 I N -2.970 117.561 120.570 -0.064 0.000 2.892 199 I HA 0.761 4.931 4.170 -0.001 0.000 0.306 199 I C -0.967 175.196 176.117 0.076 0.000 1.078 199 I CA -0.887 60.442 61.300 0.048 0.000 1.032 199 I CB 2.248 40.314 38.000 0.111 0.000 1.229 199 I HN -0.261 nan 8.210 nan 0.000 0.435 200 V N 2.706 122.698 119.914 0.130 0.000 2.960 200 V HA 0.445 4.565 4.120 -0.001 0.000 0.315 200 V C -1.373 174.845 176.094 0.207 0.000 1.087 200 V CA -0.652 61.713 62.300 0.107 0.000 0.982 200 V CB 2.218 34.029 31.823 -0.020 0.000 1.039 200 V HN 0.695 nan 8.190 nan 0.000 0.437 201 Y N 3.720 124.009 120.300 -0.018 0.000 2.376 201 Y HA 0.731 5.281 4.550 -0.001 0.000 0.340 201 Y C -0.198 175.637 175.900 -0.108 0.000 0.965 201 Y CA -0.613 57.403 58.100 -0.139 0.000 1.078 201 Y CB 1.254 39.521 38.460 -0.322 0.000 1.193 201 Y HN 0.736 nan 8.280 nan 0.000 0.452 202 K N 2.378 122.436 120.400 -0.570 0.000 2.711 202 K HA 0.322 4.641 4.320 -0.001 0.000 0.294 202 K C -0.899 175.484 176.600 -0.362 0.000 1.037 202 K CA -0.702 55.353 56.287 -0.387 0.000 0.858 202 K CB 0.926 33.282 32.500 -0.241 0.000 1.521 202 K HN 0.720 nan 8.250 nan 0.000 0.386 203 N N 0.632 119.203 118.700 -0.214 0.000 2.693 203 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 203 N C -0.963 174.423 175.510 -0.206 0.000 1.119 203 N CA 0.944 53.913 53.050 -0.135 0.000 0.717 203 N CB -1.125 37.346 38.487 -0.027 0.000 1.071 203 N HN 0.714 nan 8.380 nan 0.000 0.555 204 S N -2.576 112.924 115.700 -0.333 0.000 3.561 204 S HA -0.230 4.239 4.470 -0.001 0.000 0.318 204 S C -0.165 174.201 174.600 -0.390 0.000 1.181 204 S CA 1.045 59.094 58.200 -0.251 0.000 0.916 204 S CB -1.557 61.613 63.200 -0.049 0.000 0.966 204 S HN 0.673 nan 8.310 nan 0.000 0.550 205 C N 0.538 119.399 119.300 -0.732 0.000 2.797 205 C HA 0.695 5.155 4.460 -0.001 0.000 0.306 205 C C 0.082 174.729 174.990 -0.573 0.000 1.207 205 C CA -1.087 57.645 59.018 -0.477 0.000 1.507 205 C CB 0.805 28.328 27.740 -0.362 0.000 2.028 205 C HN 0.443 nan 8.230 nan 0.000 0.475 206 F N 1.686 121.614 119.950 -0.036 0.000 2.443 206 F HA 0.377 4.904 4.527 -0.001 0.000 0.353 206 F C 0.036 175.807 175.800 -0.049 0.000 1.101 206 F CA 0.352 58.400 58.000 0.080 0.000 1.226 206 F CB 0.280 39.338 39.000 0.097 0.000 1.140 206 F HN 0.459 nan 8.300 nan 0.000 0.557 207 Y N 1.776 122.147 120.300 0.118 0.000 2.328 207 Y HA 0.485 5.035 4.550 -0.001 0.000 0.336 207 Y C -0.439 175.484 175.900 0.038 0.000 0.960 207 Y CA -1.134 56.986 58.100 0.033 0.000 1.134 207 Y CB 1.530 39.976 38.460 -0.025 0.000 1.166 207 Y HN 0.182 nan 8.280 nan 0.000 0.464 208 V N 4.890 124.874 119.914 0.117 0.000 2.432 208 V HA 0.138 4.258 4.120 -0.001 0.000 0.271 208 V C 0.338 176.454 176.094 0.036 0.000 1.046 208 V CA -0.041 62.286 62.300 0.045 0.000 0.945 208 V CB 1.290 33.095 31.823 -0.031 0.000 0.992 208 V HN 0.881 nan 8.190 nan 0.000 0.471 209 Q N 2.661 122.474 119.800 0.022 0.000 2.280 209 Q HA 0.199 4.539 4.340 -0.001 0.000 0.228 209 Q C 0.323 176.319 176.000 -0.006 0.000 0.857 209 Q CA 0.034 55.841 55.803 0.007 0.000 0.939 209 Q CB 0.626 29.365 28.738 0.002 0.000 1.114 209 Q HN 0.678 nan 8.270 nan 0.000 0.514 210 N N 0.935 119.630 118.700 -0.008 0.000 2.727 210 N HA 0.075 4.815 4.740 -0.001 0.000 0.252 210 N C -0.061 175.475 175.510 0.044 0.000 1.283 210 N CA -0.073 52.989 53.050 0.020 0.000 0.782 210 N CB 1.089 39.596 38.487 0.032 0.000 1.199 210 N HN 0.062 nan 8.380 nan 0.000 0.520 211 L N 1.978 123.204 121.223 0.005 0.000 2.042 211 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 211 L C 1.162 178.061 176.870 0.048 0.000 1.076 211 L CA 1.978 56.807 54.840 -0.018 0.000 0.749 211 L CB -0.106 41.892 42.059 -0.102 0.000 0.893 211 L HN 0.393 nan 8.230 nan 0.000 0.432 212 D N -1.692 118.747 120.400 0.065 0.000 2.263 212 D HA -0.242 4.398 4.640 -0.001 0.000 0.208 212 D C 1.906 178.284 176.300 0.131 0.000 0.971 212 D CA 1.177 55.229 54.000 0.087 0.000 0.867 212 D CB -0.182 40.657 40.800 0.064 0.000 0.929 212 D HN 0.486 nan 8.370 nan 0.000 0.492 213 Y N 1.500 121.830 120.300 0.050 0.000 2.181 213 Y HA -0.136 4.414 4.550 -0.001 0.000 0.288 213 Y C 2.207 178.203 175.900 0.160 0.000 1.146 213 Y CA 1.210 59.367 58.100 0.096 0.000 1.164 213 Y CB -0.276 38.230 38.460 0.077 0.000 0.982 213 Y HN -0.105 nan 8.280 nan 0.000 0.515 214 L N -0.152 121.280 121.223 0.349 0.000 2.056 214 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 214 L C 2.339 179.336 176.870 0.212 0.000 1.078 214 L CA 1.539 56.541 54.840 0.269 0.000 0.749 214 L CB -0.576 41.569 42.059 0.143 0.000 0.901 214 L HN 0.121 nan 8.230 nan 0.000 0.433 215 K N 0.077 120.574 120.400 0.161 0.000 2.103 215 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 215 K C 2.212 178.864 176.600 0.087 0.000 1.048 215 K CA 1.262 57.641 56.287 0.154 0.000 0.930 215 K CB -0.221 32.369 32.500 0.150 0.000 0.716 215 K HN 0.185 nan 8.250 nan 0.000 0.444 216 R N 0.126 120.630 120.500 0.008 0.000 2.120 216 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 216 R C 1.424 177.555 176.300 -0.282 0.000 1.123 216 R CA 1.447 57.450 56.100 -0.162 0.000 0.975 216 R CB -0.056 30.071 30.300 -0.288 0.000 0.866 216 R HN 0.237 nan 8.270 nan 0.000 0.446 217 Y N -1.470 118.797 120.300 -0.055 0.000 2.523 217 Y HA 0.279 4.828 4.550 -0.001 0.000 0.279 217 Y C 0.786 176.680 175.900 -0.011 0.000 1.139 217 Y CA 0.456 58.526 58.100 -0.050 0.000 1.296 217 Y CB 0.843 39.265 38.460 -0.064 0.000 1.045 217 Y HN 0.095 nan 8.280 nan 0.000 0.538 218 A N 0.125 123.040 122.820 0.158 0.000 3.253 218 A HA 0.344 4.664 4.320 -0.001 0.000 0.290 218 A C -1.935 175.751 177.584 0.170 0.000 0.950 218 A CA -0.986 51.150 52.037 0.165 0.000 0.986 218 A CB -0.053 19.072 19.000 0.208 0.000 1.104 218 A HN -0.026 nan 8.150 nan 0.000 0.481 219 P HA -0.156 nan 4.420 nan 0.000 0.217 219 P C 1.128 178.508 177.300 0.133 0.000 1.150 219 P CA 1.301 64.465 63.100 0.106 0.000 0.832 219 P CB 0.403 32.130 31.700 0.044 0.000 0.787 220 K N -0.528 119.945 120.400 0.121 0.000 2.155 220 K HA 0.060 4.380 4.320 -0.001 0.000 0.203 220 K C 2.229 178.940 176.600 0.184 0.000 1.052 220 K CA 0.765 57.128 56.287 0.126 0.000 0.948 220 K CB -0.964 31.589 32.500 0.087 0.000 0.728 220 K HN 0.092 nan 8.250 nan 0.000 0.448 221 L N 0.079 121.430 121.223 0.213 0.000 2.109 221 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 221 L C 1.885 179.072 176.870 0.528 0.000 1.086 221 L CA 1.285 56.313 54.840 0.314 0.000 0.760 221 L CB -0.305 41.946 42.059 0.320 0.000 0.910 221 L HN 0.200 nan 8.230 nan 0.000 0.437 222 D N 0.089 120.768 120.400 0.465 0.000 2.104 222 D HA -0.294 4.346 4.640 -0.001 0.000 0.194 222 D C 2.114 178.655 176.300 0.400 0.000 0.994 222 D CA 1.485 55.803 54.000 0.529 0.000 0.830 222 D CB 0.119 41.204 40.800 0.475 0.000 0.959 222 D HN 0.289 nan 8.370 nan 0.000 0.452 223 E N -1.035 119.312 120.200 0.245 0.000 2.085 223 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 223 E C 1.922 178.605 176.600 0.138 0.000 0.994 223 E CA 1.058 57.525 56.400 0.112 0.000 0.801 223 E CB -0.356 29.389 29.700 0.075 0.000 0.743 223 E HN 0.547 nan 8.360 nan 0.000 0.453 224 W N 0.221 121.544 121.300 0.038 0.000 2.355 224 W HA -0.190 4.470 4.660 -0.001 0.000 0.309 224 W C 1.751 178.211 176.519 -0.097 0.000 1.206 224 W CA 1.727 59.043 57.345 -0.049 0.000 1.284 224 W CB -0.525 28.866 29.460 -0.115 0.000 1.145 224 W HN 0.081 nan 8.180 nan 0.000 0.502 225 F N -0.884 119.185 119.950 0.199 0.000 2.126 225 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 225 F C 2.307 177.954 175.800 -0.255 0.000 1.096 225 F CA 2.097 60.065 58.000 -0.053 0.000 1.255 225 F CB -1.605 37.336 39.000 -0.097 0.000 0.997 225 F HN -0.048 nan 8.300 nan 0.000 0.479 226 Y N 0.434 120.536 120.300 -0.330 0.000 2.097 226 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 226 Y C 2.056 177.705 175.900 -0.418 0.000 1.152 226 Y CA 1.827 59.547 58.100 -0.633 0.000 1.136 226 Y CB -0.405 37.483 38.460 -0.952 0.000 0.975 226 Y HN -0.034 nan 8.280 nan 0.000 0.498 227 L N -0.738 120.320 121.223 -0.275 0.000 2.375 227 L HA 0.172 4.512 4.340 -0.001 0.000 0.215 227 L C 1.143 177.757 176.870 -0.427 0.000 1.108 227 L CA 0.176 54.840 54.840 -0.294 0.000 0.830 227 L CB -0.427 41.530 42.059 -0.169 0.000 0.959 227 L HN 0.196 nan 8.230 nan 0.000 0.457 231 A N 0.241 123.057 122.820 -0.006 0.000 1.873 231 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 231 A C 2.139 179.772 177.584 0.082 0.000 1.193 231 A CA 3.114 55.174 52.037 0.038 0.000 0.629 231 A CB -1.573 17.442 19.000 0.025 0.000 0.826 231 A HN 0.423 nan 8.150 nan 0.000 0.447 232 T N -1.986 112.623 114.554 0.091 0.000 2.665 232 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 232 T C 1.488 176.296 174.700 0.180 0.000 1.035 232 T CA 1.733 63.907 62.100 0.124 0.000 1.151 232 T CB -0.352 68.609 68.868 0.155 0.000 0.862 232 T HN 0.731 nan 8.240 nan 0.000 0.438 233 W N 1.393 122.675 121.300 -0.032 0.000 2.418 233 W HA 0.089 4.748 4.660 -0.001 0.000 0.292 233 W C 2.481 179.059 176.519 0.099 0.000 1.213 233 W CA 0.866 58.191 57.345 -0.033 0.000 1.283 233 W CB -0.602 28.808 29.460 -0.084 0.000 1.119 233 W HN 0.267 nan 8.180 nan 0.000 0.542 234 G N 0.501 109.535 108.800 0.390 0.000 2.442 234 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.219 234 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.219 234 G C 1.420 176.361 174.900 0.068 0.000 1.141 234 G CA 1.337 46.590 45.100 0.255 0.000 0.763 234 G HN 0.158 nan 8.290 nan 0.000 0.554 235 K N -0.111 120.325 120.400 0.061 0.000 2.074 235 K HA 0.037 4.357 4.320 -0.001 0.000 0.209 235 K C 2.126 178.701 176.600 -0.042 0.000 1.048 235 K CA 1.017 57.313 56.287 0.015 0.000 0.926 235 K CB -0.283 32.234 32.500 0.028 0.000 0.713 235 K HN 0.371 nan 8.250 nan 0.000 0.444 236 L N 0.102 121.274 121.223 -0.086 0.000 2.640 236 L HA 0.176 4.516 4.340 -0.001 0.000 0.230 236 L C 0.194 176.904 176.870 -0.266 0.000 1.123 236 L CA -0.361 54.378 54.840 -0.168 0.000 0.900 236 L CB 0.068 41.989 42.059 -0.231 0.000 1.146 236 L HN 0.085 nan 8.230 nan 0.000 0.484 237 N N 0.000 118.490 118.700 -0.350 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.766 53.050 -0.473 0.000 0.885 237 N CB 0.000 37.608 38.487 -1.465 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667