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 3eja_1_D DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.217 175.328 -0.186 0.000 0.993 1 H CA 0.000 55.928 56.048 -0.201 0.000 1.023 1 H CB 0.000 29.882 29.762 0.199 0.000 1.292 2 Y N -0.569 119.627 120.300 -0.174 0.000 2.552 2 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 2 Y C -0.092 175.804 175.900 -0.007 0.000 1.094 2 Y CA -1.216 56.801 58.100 -0.140 0.000 1.028 2 Y CB 0.796 39.045 38.460 -0.352 0.000 1.321 2 Y HN 0.406 nan 8.280 nan 0.000 0.456 3 T N -2.849 111.834 114.554 0.216 0.000 2.912 3 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 3 T C -1.216 173.598 174.700 0.191 0.000 0.989 3 T CA -0.584 61.710 62.100 0.323 0.000 0.995 3 T CB 1.187 70.335 68.868 0.467 0.000 1.077 3 T HN 0.703 nan 8.240 nan 0.000 0.531 4 W N 2.050 123.571 121.300 0.368 0.000 2.286 4 W HA 0.357 5.017 4.660 0.000 0.000 0.296 4 W C -1.969 174.670 176.519 0.199 0.000 0.911 4 W CA -2.144 55.391 57.345 0.317 0.000 1.761 4 W CB 1.356 30.963 29.460 0.245 0.000 1.820 4 W HN 0.629 nan 8.180 nan 0.000 0.403 5 P HA 0.021 nan 4.420 nan 0.000 0.239 5 P C -0.100 176.905 177.300 -0.491 0.000 1.188 5 P CA 0.844 63.379 63.100 -0.942 0.000 0.794 5 P CB 0.663 31.791 31.700 -0.953 0.000 0.937 6 R N -0.691 119.800 120.500 -0.016 0.000 2.739 6 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 6 R C -1.222 175.146 176.300 0.113 0.000 1.010 6 R CA -1.056 55.041 56.100 -0.005 0.000 0.897 6 R CB 1.569 31.812 30.300 -0.094 0.000 1.236 6 R HN -0.211 nan 8.270 nan 0.000 0.466 7 V N -0.624 119.287 119.914 -0.005 0.000 2.769 7 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 7 V C 0.157 176.327 176.094 0.126 0.000 1.061 7 V CA -0.944 61.333 62.300 -0.039 0.000 0.931 7 V CB 1.442 33.086 31.823 -0.298 0.000 1.010 7 V HN 1.010 nan 8.190 nan 0.000 0.433 8 N N 2.107 120.919 118.700 0.187 0.000 1.150 8 N HA -0.284 4.456 4.740 -0.000 0.000 0.130 8 N C 0.609 176.275 175.510 0.260 0.000 0.650 8 N CA 2.174 55.356 53.050 0.219 0.000 0.910 8 N CB -0.933 37.602 38.487 0.079 0.000 1.255 8 N HN 0.970 nan 8.380 nan 0.000 0.537 9 D N 0.961 121.424 120.400 0.105 0.000 2.340 9 D HA 0.216 4.856 4.640 -0.000 0.000 0.217 9 D C 0.883 177.167 176.300 -0.027 0.000 1.081 9 D CA 0.442 54.459 54.000 0.028 0.000 0.842 9 D CB -0.364 40.450 40.800 0.023 0.000 0.934 9 D HN 0.422 nan 8.370 nan 0.000 0.511 10 G N 0.491 109.281 108.800 -0.016 0.000 2.572 10 G HA2 0.439 4.399 3.960 -0.000 0.000 0.261 10 G HA3 0.439 4.399 3.960 -0.000 0.000 0.261 10 G C 0.165 175.016 174.900 -0.080 0.000 1.197 10 G CA -0.279 44.801 45.100 -0.034 0.000 0.870 10 G HN 0.145 nan 8.290 nan 0.000 0.548 11 A N 0.489 123.269 122.820 -0.066 0.000 2.259 11 A HA 0.474 4.794 4.320 -0.000 0.000 0.278 11 A C 0.185 177.696 177.584 -0.122 0.000 1.107 11 A CA -0.511 51.473 52.037 -0.088 0.000 0.828 11 A CB 0.202 19.176 19.000 -0.044 0.000 1.111 11 A HN 0.592 nan 8.150 nan 0.000 0.498 12 D N -0.057 120.239 120.400 -0.172 0.000 2.531 12 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 12 D C -0.079 176.088 176.300 -0.221 0.000 1.144 12 D CA 1.101 54.869 54.000 -0.386 0.000 0.869 12 D CB -0.323 40.291 40.800 -0.310 0.000 1.160 12 D HN 0.534 nan 8.370 nan 0.000 0.484 13 W N 0.749 122.092 121.300 0.071 0.000 4.551 13 W HA -0.263 4.397 4.660 -0.000 0.000 0.343 13 W C 1.325 177.854 176.519 0.017 0.000 1.269 13 W CA -0.180 57.190 57.345 0.041 0.000 0.799 13 W CB -1.529 27.917 29.460 -0.022 0.000 2.352 13 W HN 0.422 nan 8.180 nan 0.000 1.462 14 Q N -0.349 119.526 119.800 0.125 0.000 2.107 14 Q HA -0.059 4.281 4.340 -0.000 0.000 0.195 14 Q C 1.917 177.973 176.000 0.094 0.000 0.964 14 Q CA 1.683 57.538 55.803 0.088 0.000 0.833 14 Q CB -0.332 28.428 28.738 0.038 0.000 0.910 14 Q HN 0.539 nan 8.270 nan 0.000 0.465 15 Q N -0.505 119.344 119.800 0.081 0.000 2.282 15 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 15 Q C -0.492 175.587 176.000 0.132 0.000 0.878 15 Q CA -0.009 55.848 55.803 0.090 0.000 0.944 15 Q CB 1.367 30.137 28.738 0.052 0.000 1.100 15 Q HN -0.049 nan 8.270 nan 0.000 0.509 16 V N 1.725 121.752 119.914 0.188 0.000 2.417 16 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 16 V C 0.074 176.418 176.094 0.417 0.000 1.024 16 V CA -0.907 61.582 62.300 0.315 0.000 0.861 16 V CB 1.548 33.579 31.823 0.346 0.000 0.985 16 V HN 0.196 nan 8.190 nan 0.000 0.436 17 R N 3.038 123.742 120.500 0.340 0.000 2.502 17 R HA 0.076 4.416 4.340 -0.000 0.000 0.292 17 R C 0.335 176.764 176.300 0.216 0.000 0.998 17 R CA -0.148 56.093 56.100 0.235 0.000 1.056 17 R CB 0.446 30.854 30.300 0.179 0.000 0.939 17 R HN 0.576 nan 8.270 nan 0.000 0.411 18 K N 2.723 123.095 120.400 -0.046 0.000 2.419 18 K HA 0.053 4.373 4.320 -0.000 0.000 0.282 18 K C -0.305 175.944 176.600 -0.586 0.000 1.056 18 K CA -0.126 55.786 56.287 -0.625 0.000 1.035 18 K CB 0.480 32.503 32.500 -0.794 0.000 0.921 18 K HN 0.636 nan 8.250 nan 0.000 0.472 19 A N 4.202 126.535 122.820 -0.812 0.000 2.386 19 A HA 0.067 4.387 4.320 -0.000 0.000 0.248 19 A C 0.385 177.713 177.584 -0.427 0.000 1.082 19 A CA -0.453 51.349 52.037 -0.392 0.000 0.789 19 A CB 0.356 19.260 19.000 -0.160 0.000 1.025 19 A HN 0.898 nan 8.150 nan 0.000 0.490 20 D N 0.687 120.845 120.400 -0.403 0.000 2.309 20 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 20 D C 1.089 177.156 176.300 -0.388 0.000 0.968 20 D CA 1.564 55.402 54.000 -0.269 0.000 0.882 20 D CB 0.014 40.758 40.800 -0.093 0.000 0.918 20 D HN 0.715 nan 8.370 nan 0.000 0.503 21 N N 0.530 118.768 118.700 -0.770 0.000 2.313 21 N HA -0.080 4.660 4.740 -0.000 0.000 0.207 21 N C 1.586 176.979 175.510 -0.196 0.000 1.141 21 N CA -0.249 52.501 53.050 -0.500 0.000 0.830 21 N CB -0.931 37.197 38.487 -0.600 0.000 1.008 21 N HN 0.410 nan 8.380 nan 0.000 0.481 22 W N 0.357 121.481 121.300 -0.294 0.000 2.387 22 W HA -0.070 4.590 4.660 0.000 0.000 0.272 22 W C 0.597 177.149 176.519 0.056 0.000 1.224 22 W CA 0.529 57.813 57.345 -0.100 0.000 1.210 22 W CB -0.527 28.617 29.460 -0.526 0.000 1.125 22 W HN 0.221 nan 8.180 nan 0.000 0.572 23 Q N 0.439 119.755 119.800 -0.806 0.000 2.462 23 Q HA -0.090 4.250 4.340 -0.000 0.000 0.224 23 Q C 1.793 177.612 176.000 -0.302 0.000 0.911 23 Q CA 1.273 56.651 55.803 -0.707 0.000 0.925 23 Q CB -0.102 28.003 28.738 -1.054 0.000 1.063 23 Q HN 0.233 nan 8.270 nan 0.000 0.572 24 D N -0.607 119.646 120.400 -0.245 0.000 2.350 24 D HA -0.064 4.576 4.640 -0.000 0.000 0.213 24 D C 0.087 176.420 176.300 0.055 0.000 1.031 24 D CA 0.176 54.127 54.000 -0.082 0.000 0.861 24 D CB -0.083 40.666 40.800 -0.085 0.000 0.926 24 D HN 0.022 nan 8.370 nan 0.000 0.520 25 N N -0.083 118.634 118.700 0.028 0.000 2.713 25 N HA -0.130 4.610 4.740 -0.000 0.000 0.251 25 N C 0.803 176.292 175.510 -0.035 0.000 1.117 25 N CA 1.142 54.252 53.050 0.099 0.000 0.770 25 N CB -1.689 36.927 38.487 0.214 0.000 1.137 25 N HN 0.519 nan 8.380 nan 0.000 0.566 26 G N -0.495 108.252 108.800 -0.088 0.000 2.570 26 G HA2 0.404 4.364 3.960 -0.000 0.000 0.276 26 G HA3 0.404 4.364 3.960 -0.000 0.000 0.276 26 G C -0.083 174.816 174.900 -0.002 0.000 1.346 26 G CA 0.147 45.111 45.100 -0.227 0.000 1.034 26 G HN 0.362 nan 8.290 nan 0.000 0.512 27 Y N -3.523 116.736 120.300 -0.069 0.000 2.605 27 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 27 Y C -0.612 175.123 175.900 -0.275 0.000 1.036 27 Y CA -1.761 56.147 58.100 -0.321 0.000 1.065 27 Y CB 1.056 38.993 38.460 -0.871 0.000 1.288 27 Y HN 0.352 nan 8.280 nan 0.000 0.481 28 V N 1.716 121.415 119.914 -0.359 0.000 2.432 28 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 28 V C 0.638 176.782 176.094 0.083 0.000 1.043 28 V CA 0.439 62.536 62.300 -0.338 0.000 0.925 28 V CB 0.836 32.277 31.823 -0.637 0.000 0.985 28 V HN 1.159 nan 8.190 nan 0.000 0.466 29 G N 2.521 111.379 108.800 0.098 0.000 2.939 29 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 29 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 29 G C 0.149 175.089 174.900 0.066 0.000 1.125 29 G CA 0.047 45.259 45.100 0.188 0.000 0.766 29 G HN 0.629 nan 8.290 nan 0.000 0.541 30 D N 1.205 121.580 120.400 -0.041 0.000 2.441 30 D HA 0.229 4.869 4.640 -0.000 0.000 0.231 30 D C 1.683 177.885 176.300 -0.162 0.000 1.073 30 D CA -0.622 53.334 54.000 -0.073 0.000 0.850 30 D CB 1.757 42.516 40.800 -0.068 0.000 1.062 30 D HN 0.013 nan 8.370 nan 0.000 0.524 31 V N 2.084 121.903 119.914 -0.159 0.000 3.078 31 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 31 V C 1.578 177.579 176.094 -0.154 0.000 1.122 31 V CA 1.879 64.044 62.300 -0.225 0.000 1.141 31 V CB -1.182 30.568 31.823 -0.121 0.000 0.735 31 V HN 0.650 nan 8.190 nan 0.000 0.498 32 T N -2.468 112.019 114.554 -0.112 0.000 3.107 32 T HA 0.151 4.500 4.350 -0.000 0.000 0.249 32 T C 1.015 175.654 174.700 -0.102 0.000 1.096 32 T CA 0.659 62.703 62.100 -0.093 0.000 1.012 32 T CB -0.169 68.661 68.868 -0.062 0.000 0.977 32 T HN 0.611 nan 8.240 nan 0.000 0.527 33 S N 1.748 117.373 115.700 -0.126 0.000 2.584 33 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 33 S C -1.640 172.881 174.600 -0.132 0.000 1.311 33 S CA -1.395 56.735 58.200 -0.118 0.000 1.034 33 S CB 1.194 64.318 63.200 -0.126 0.000 0.939 33 S HN -0.011 nan 8.310 nan 0.000 0.513 34 P HA -0.126 nan 4.420 nan 0.000 0.217 34 P C 1.118 178.347 177.300 -0.118 0.000 1.148 34 P CA 1.283 64.327 63.100 -0.093 0.000 0.828 34 P CB 0.032 31.695 31.700 -0.060 0.000 0.783 35 Q N -1.352 118.371 119.800 -0.129 0.000 2.364 35 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 35 Q C 1.926 177.737 176.000 -0.315 0.000 0.977 35 Q CA 0.652 56.356 55.803 -0.164 0.000 0.885 35 Q CB -0.635 27.997 28.738 -0.177 0.000 0.941 35 Q HN 0.234 nan 8.270 nan 0.000 0.464 36 I N 0.647 121.014 120.570 -0.339 0.000 2.567 36 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 36 I C 2.201 177.989 176.117 -0.548 0.000 1.184 36 I CA 1.203 62.228 61.300 -0.459 0.000 1.451 36 I CB -0.160 37.587 38.000 -0.421 0.000 1.089 36 I HN 0.060 nan 8.210 nan 0.000 0.441 37 R N -0.772 119.472 120.500 -0.426 0.000 2.052 37 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 37 R C 1.187 177.200 176.300 -0.477 0.000 1.165 37 R CA 1.933 57.705 56.100 -0.546 0.000 0.939 37 R CB -0.246 29.887 30.300 -0.278 0.000 0.834 37 R HN 0.388 nan 8.270 nan 0.000 0.435 38 c N -0.077 118.405 118.600 -0.197 0.000 3.365 38 c HA 0.371 4.941 4.570 -0.000 0.000 0.266 38 c C -0.568 173.608 174.090 0.143 0.000 1.631 38 c CA -0.852 55.460 56.329 -0.028 0.000 1.789 38 c CB -0.862 41.685 42.510 0.061 0.000 3.088 38 c HN 0.716 nan 8.230 nan 0.000 0.547 39 F N 2.082 121.984 119.950 -0.081 0.000 3.091 39 F HA -0.193 4.334 4.527 -0.000 0.000 0.288 39 F C 0.177 175.957 175.800 -0.034 0.000 0.907 39 F CA 1.053 59.029 58.000 -0.040 0.000 1.028 39 F CB -1.526 37.490 39.000 0.026 0.000 1.022 39 F HN 0.477 nan 8.300 nan 0.000 0.665 40 Q N -0.431 119.475 119.800 0.177 0.000 2.337 40 Q HA 0.665 5.005 4.340 -0.000 0.000 0.264 40 Q C 0.931 176.962 176.000 0.051 0.000 1.007 40 Q CA 0.164 56.020 55.803 0.089 0.000 0.727 40 Q CB 1.638 30.402 28.738 0.043 0.000 1.256 40 Q HN 0.243 nan 8.270 nan 0.000 0.467 41 A N 2.181 125.032 122.820 0.052 0.000 1.978 41 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 41 A C 0.803 178.387 177.584 0.001 0.000 1.170 41 A CA 1.265 53.313 52.037 0.019 0.000 0.636 41 A CB 0.238 19.250 19.000 0.020 0.000 0.810 41 A HN 0.544 nan 8.150 nan 0.000 0.448 42 T N 1.554 116.109 114.554 0.001 0.000 2.833 42 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 42 T C -2.905 171.789 174.700 -0.009 0.000 1.015 42 T CA -1.058 61.037 62.100 -0.008 0.000 0.963 42 T CB 1.638 70.499 68.868 -0.011 0.000 0.955 42 T HN 0.006 nan 8.240 nan 0.000 0.449 43 P HA 0.309 nan 4.420 nan 0.000 0.266 43 P C -0.641 176.658 177.300 -0.003 0.000 1.195 43 P CA -0.107 62.993 63.100 -0.000 0.000 0.768 43 P CB 0.535 32.230 31.700 -0.008 0.000 0.838 44 S N 2.742 118.444 115.700 0.004 0.000 2.603 44 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 44 S C -2.961 171.649 174.600 0.017 0.000 1.168 44 S CA -1.556 56.641 58.200 -0.005 0.000 0.963 44 S CB 0.985 64.162 63.200 -0.038 0.000 1.078 44 S HN 0.145 nan 8.310 nan 0.000 0.477 45 P HA 0.355 nan 4.420 nan 0.000 0.274 45 P C -0.697 176.636 177.300 0.055 0.000 1.237 45 P CA -0.378 62.754 63.100 0.055 0.000 0.793 45 P CB 0.510 32.238 31.700 0.046 0.000 0.977 46 A N 3.333 126.207 122.820 0.091 0.000 2.340 46 A HA 0.389 4.709 4.320 -0.000 0.000 0.268 46 A C -1.261 176.367 177.584 0.074 0.000 1.100 46 A CA -1.309 50.789 52.037 0.101 0.000 0.803 46 A CB -0.565 18.522 19.000 0.145 0.000 1.043 46 A HN 0.428 nan 8.150 nan 0.000 0.488 47 P HA -0.015 nan 4.420 nan 0.000 0.226 47 P C 0.479 177.810 177.300 0.051 0.000 1.153 47 P CA 1.108 64.234 63.100 0.045 0.000 0.777 47 P CB 0.337 32.058 31.700 0.036 0.000 0.794 48 S N -1.294 114.446 115.700 0.067 0.000 2.667 48 S HA 0.565 5.035 4.470 -0.000 0.000 0.292 48 S C -1.284 173.370 174.600 0.091 0.000 1.126 48 S CA -0.686 57.555 58.200 0.069 0.000 0.881 48 S CB 1.670 64.905 63.200 0.058 0.000 1.132 48 S HN -0.234 nan 8.310 nan 0.000 0.492 49 V N 2.833 122.806 119.914 0.099 0.000 2.656 49 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 49 V C -0.731 175.419 176.094 0.094 0.000 1.051 49 V CA -0.813 61.564 62.300 0.129 0.000 0.893 49 V CB 1.557 33.501 31.823 0.203 0.000 0.999 49 V HN 0.819 nan 8.190 nan 0.000 0.426 50 L N 5.002 126.273 121.223 0.079 0.000 2.278 50 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 50 L C 0.054 176.943 176.870 0.031 0.000 1.072 50 L CA 0.221 55.087 54.840 0.043 0.000 0.819 50 L CB 0.554 42.624 42.059 0.019 0.000 1.176 50 L HN 0.590 nan 8.230 nan 0.000 0.435 51 N N 3.341 122.051 118.700 0.017 0.000 2.488 51 N HA 0.375 5.115 4.740 -0.000 0.000 0.274 51 N C -0.282 175.219 175.510 -0.015 0.000 1.111 51 N CA -0.057 52.989 53.050 -0.007 0.000 0.974 51 N CB 1.288 39.772 38.487 -0.006 0.000 1.089 51 N HN 0.713 nan 8.380 nan 0.000 0.465 52 T N -0.768 113.769 114.554 -0.028 0.000 2.792 52 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 52 T C -0.994 173.683 174.700 -0.037 0.000 1.310 52 T CA -0.650 61.432 62.100 -0.030 0.000 1.007 52 T CB 0.901 69.749 68.868 -0.034 0.000 1.335 52 T HN 0.524 nan 8.240 nan 0.000 0.504 53 T N 0.397 114.931 114.554 -0.032 0.000 2.895 53 T HA 0.789 5.139 4.350 -0.000 0.000 0.283 53 T C 0.305 174.986 174.700 -0.032 0.000 1.014 53 T CA -0.547 61.535 62.100 -0.029 0.000 1.037 53 T CB 1.245 70.102 68.868 -0.019 0.000 1.006 53 T HN 0.909 nan 8.240 nan 0.000 0.468 54 A N 0.984 123.788 122.820 -0.027 0.000 2.546 54 A HA 0.537 4.857 4.320 -0.000 0.000 0.243 54 A C 1.624 179.206 177.584 -0.004 0.000 1.063 54 A CA 0.339 52.364 52.037 -0.019 0.000 0.757 54 A CB -1.319 17.679 19.000 -0.003 0.000 0.991 54 A HN 2.347 nan 8.150 nan 0.000 0.503 55 G N 1.371 110.172 108.800 0.002 0.000 2.213 55 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 55 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 55 G C 0.669 175.568 174.900 -0.002 0.000 0.991 55 G CA 0.855 45.959 45.100 0.007 0.000 0.629 55 G HN 2.118 nan 8.290 nan 0.000 0.517 56 S N -0.391 115.301 115.700 -0.014 0.000 2.681 56 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 56 S C 0.033 174.614 174.600 -0.032 0.000 1.209 56 S CA 0.514 58.701 58.200 -0.021 0.000 0.988 56 S CB 1.894 65.079 63.200 -0.024 0.000 1.006 56 S HN 0.568 nan 8.310 nan 0.000 0.558 57 T N 1.316 115.846 114.554 -0.041 0.000 2.794 57 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 57 T C -0.643 174.009 174.700 -0.081 0.000 0.987 57 T CA -0.526 61.534 62.100 -0.067 0.000 0.993 57 T CB 1.141 69.969 68.868 -0.066 0.000 0.939 57 T HN 0.519 nan 8.240 nan 0.000 0.449 58 V N 3.717 123.561 119.914 -0.116 0.000 2.427 58 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 58 V C 0.501 176.494 176.094 -0.168 0.000 1.034 58 V CA -0.658 61.568 62.300 -0.123 0.000 0.893 58 V CB 1.769 33.518 31.823 -0.124 0.000 0.982 58 V HN 0.950 nan 8.190 nan 0.000 0.452 59 T N 5.187 119.657 114.554 -0.141 0.000 2.743 59 T HA 0.381 4.731 4.350 -0.000 0.000 0.293 59 T C -0.794 173.806 174.700 -0.168 0.000 0.945 59 T CA 0.064 62.033 62.100 -0.218 0.000 1.030 59 T CB 0.078 68.787 68.868 -0.265 0.000 0.912 59 T HN 0.451 nan 8.240 nan 0.000 0.483 60 Y N 2.234 122.432 120.300 -0.171 0.000 2.328 60 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 60 Y C -0.955 175.110 175.900 0.275 0.000 1.008 60 Y CA -1.760 56.414 58.100 0.124 0.000 1.129 60 Y CB 0.888 39.437 38.460 0.148 0.000 1.185 60 Y HN 0.655 nan 8.280 nan 0.000 0.476 61 W N 4.143 125.850 121.300 0.679 0.000 2.469 61 W HA 0.736 5.396 4.660 -0.000 0.000 0.320 61 W C -0.504 176.273 176.519 0.429 0.000 1.086 61 W CA -0.651 56.974 57.345 0.467 0.000 1.211 61 W CB 1.317 30.895 29.460 0.196 0.000 1.298 61 W HN 0.671 nan 8.180 nan 0.000 0.525 62 A N 2.908 125.906 122.820 0.297 0.000 2.312 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.328 62 A C -1.051 176.528 177.584 -0.009 0.000 1.158 62 A CA -0.687 51.206 52.037 -0.240 0.000 0.821 62 A CB 1.063 19.521 19.000 -0.903 0.000 1.170 62 A HN 0.663 nan 8.150 nan 0.000 0.490 63 N N 1.393 120.078 118.700 -0.025 0.000 2.430 63 N HA 0.552 5.292 4.740 -0.000 0.000 0.290 63 N C -2.808 172.762 175.510 0.100 0.000 1.063 63 N CA -1.362 51.715 53.050 0.046 0.000 0.883 63 N CB 2.811 41.332 38.487 0.056 0.000 1.465 63 N HN 0.375 nan 8.380 nan 0.000 0.493 64 P HA 0.136 nan 4.420 nan 0.000 0.302 64 P C -0.880 176.402 177.300 -0.031 0.000 1.301 64 P CA -0.185 62.947 63.100 0.054 0.000 0.745 64 P CB 0.441 32.182 31.700 0.068 0.000 1.331 65 D N -0.670 119.708 120.400 -0.038 0.000 2.525 65 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 65 D C 0.086 176.194 176.300 -0.319 0.000 1.137 65 D CA 0.308 54.242 54.000 -0.109 0.000 0.868 65 D CB -0.062 40.706 40.800 -0.054 0.000 1.180 65 D HN -0.010 nan 8.370 nan 0.000 0.465 66 V N 3.680 123.249 119.914 -0.576 0.000 2.506 66 V HA -0.180 3.940 4.120 -0.000 0.000 0.296 66 V C 0.776 176.544 176.094 -0.543 0.000 1.004 66 V CA 0.921 62.571 62.300 -1.084 0.000 1.150 66 V CB -0.917 30.541 31.823 -0.607 0.000 0.911 66 V HN 0.608 nan 8.190 nan 0.000 0.476 67 Y N 2.950 122.868 120.300 -0.637 0.000 2.499 67 Y HA 0.444 4.994 4.550 -0.000 0.000 0.253 67 Y C 0.729 176.483 175.900 -0.243 0.000 1.105 67 Y CA -0.774 57.136 58.100 -0.317 0.000 1.240 67 Y CB -0.012 38.283 38.460 -0.274 0.000 1.289 67 Y HN 0.573 nan 8.280 nan 0.000 0.534 68 H N 4.276 123.174 119.070 -0.287 0.000 2.525 68 H HA 0.319 4.875 4.556 -0.000 0.000 0.339 68 H C -2.464 172.721 175.328 -0.238 0.000 1.109 68 H CA -2.473 53.415 56.048 -0.266 0.000 1.352 68 H CB 1.128 30.685 29.762 -0.341 0.000 1.461 68 H HN 0.094 nan 8.280 nan 0.000 0.533 69 P HA 0.265 nan 4.420 nan 0.000 0.271 69 P C 0.196 176.863 177.300 -1.055 0.000 1.216 69 P CA 0.093 62.875 63.100 -0.530 0.000 0.771 69 P CB 1.061 32.653 31.700 -0.180 0.000 0.864 70 G N 2.981 110.574 108.800 -2.013 0.000 2.350 70 G HA2 0.218 4.178 3.960 -0.000 0.000 0.304 70 G HA3 0.218 4.178 3.960 -0.000 0.000 0.304 70 G C -3.486 170.744 174.900 -1.117 0.000 1.421 70 G CA -0.907 43.069 45.100 -1.873 0.000 0.934 70 G HN 0.371 nan 8.290 nan 0.000 0.632 71 P HA 0.508 nan 4.420 nan 0.000 0.277 71 P C -0.373 176.886 177.300 -0.068 0.000 1.240 71 P CA -0.296 62.745 63.100 -0.097 0.000 0.798 71 P CB 1.843 33.586 31.700 0.073 0.000 0.979 72 V N 3.618 123.544 119.914 0.019 0.000 2.435 72 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 72 V C 0.340 176.405 176.094 -0.049 0.000 1.030 72 V CA -0.200 62.060 62.300 -0.067 0.000 0.881 72 V CB 1.076 32.870 31.823 -0.049 0.000 0.983 72 V HN 0.545 nan 8.190 nan 0.000 0.445 73 Q N 3.732 123.372 119.800 -0.265 0.000 2.389 73 Q HA 0.635 4.975 4.340 -0.000 0.000 0.277 73 Q C -1.849 173.866 176.000 -0.474 0.000 1.082 73 Q CA -0.581 55.137 55.803 -0.142 0.000 0.810 73 Q CB 3.143 31.910 28.738 0.048 0.000 1.374 73 Q HN 0.598 nan 8.270 nan 0.000 0.422 74 F N 0.841 120.823 119.950 0.053 0.000 2.532 74 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 74 F C -0.833 174.966 175.800 -0.001 0.000 1.089 74 F CA -0.634 57.370 58.000 0.007 0.000 0.926 74 F CB 1.360 40.347 39.000 -0.022 0.000 1.168 74 F HN 0.415 nan 8.300 nan 0.000 0.459 75 Y N 1.812 122.229 120.300 0.195 0.000 2.570 75 Y HA 0.750 5.300 4.550 -0.000 0.000 0.345 75 Y C -0.271 175.758 175.900 0.216 0.000 1.014 75 Y CA -1.217 57.005 58.100 0.203 0.000 1.063 75 Y CB 2.199 40.823 38.460 0.273 0.000 1.272 75 Y HN 0.403 nan 8.280 nan 0.000 0.477 76 M N 1.504 121.134 119.600 0.051 0.000 2.644 76 M HA 0.849 5.329 4.480 -0.000 0.000 0.304 76 M C -1.233 174.859 176.300 -0.346 0.000 1.215 76 M CA -0.973 54.238 55.300 -0.149 0.000 0.871 76 M CB 2.686 35.011 32.600 -0.457 0.000 1.740 76 M HN 0.710 nan 8.290 nan 0.000 0.464 77 A N 1.636 124.318 122.820 -0.229 0.000 2.459 77 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 77 A C -1.358 176.162 177.584 -0.107 0.000 1.039 77 A CA -0.713 51.132 52.037 -0.319 0.000 0.698 77 A CB 1.670 19.955 19.000 -1.191 0.000 1.261 77 A HN 0.885 nan 8.150 nan 0.000 0.405 78 R N 2.248 122.598 120.500 -0.251 0.000 2.254 78 R HA 0.503 4.843 4.340 -0.000 0.000 0.318 78 R C -0.787 174.894 176.300 -1.032 0.000 1.031 78 R CA -0.345 55.248 56.100 -0.844 0.000 0.905 78 R CB 0.784 30.619 30.300 -0.775 0.000 1.050 78 R HN 0.549 nan 8.270 nan 0.000 0.456 79 V N 7.523 126.742 119.914 -1.159 0.000 2.585 79 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 79 V C -1.874 173.686 176.094 -0.890 0.000 1.035 79 V CA -1.271 60.149 62.300 -1.467 0.000 1.084 79 V CB 0.789 32.140 31.823 -0.787 0.000 0.953 79 V HN 0.783 nan 8.190 nan 0.000 0.483 80 P HA 0.098 nan 4.420 nan 0.000 0.269 80 P C 0.593 177.721 177.300 -0.287 0.000 1.215 80 P CA -0.193 62.661 63.100 -0.411 0.000 0.780 80 P CB 0.549 32.081 31.700 -0.280 0.000 0.898 81 D N 2.158 122.450 120.400 -0.180 0.000 2.149 81 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 81 D C 1.942 178.186 176.300 -0.093 0.000 1.001 81 D CA 1.899 55.834 54.000 -0.108 0.000 0.849 81 D CB -0.595 40.162 40.800 -0.072 0.000 0.939 81 D HN 0.572 nan 8.370 nan 0.000 0.449 82 G N -0.152 108.592 108.800 -0.093 0.000 2.956 82 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.207 82 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.207 82 G C 0.532 175.385 174.900 -0.079 0.000 1.162 82 G CA -0.004 45.055 45.100 -0.069 0.000 0.796 82 G HN 0.118 nan 8.290 nan 0.000 0.527 83 E N -0.185 119.937 120.200 -0.131 0.000 2.235 83 E HA 0.393 4.743 4.350 -0.000 0.000 0.265 83 E C -1.285 175.217 176.600 -0.164 0.000 0.940 83 E CA -0.801 55.523 56.400 -0.126 0.000 0.819 83 E CB 1.529 31.110 29.700 -0.199 0.000 1.206 83 E HN -0.022 nan 8.360 nan 0.000 0.409 84 D N 2.541 122.880 120.400 -0.101 0.000 2.274 84 D HA 0.086 4.726 4.640 -0.000 0.000 0.239 84 D C 0.873 177.118 176.300 -0.090 0.000 1.104 84 D CA -0.241 53.674 54.000 -0.142 0.000 0.840 84 D CB 1.012 41.766 40.800 -0.077 0.000 1.100 84 D HN 0.583 nan 8.370 nan 0.000 0.477 85 I N 4.129 124.573 120.570 -0.211 0.000 2.315 85 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 85 I C 1.354 177.510 176.117 0.064 0.000 1.125 85 I CA 1.115 62.388 61.300 -0.045 0.000 1.392 85 I CB 0.104 38.059 38.000 -0.075 0.000 1.065 85 I HN 0.360 nan 8.210 nan 0.000 0.424 86 N N 0.270 118.975 118.700 0.007 0.000 2.381 86 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 86 N C 1.695 177.240 175.510 0.058 0.000 1.025 86 N CA 1.548 54.620 53.050 0.037 0.000 0.888 86 N CB -0.118 38.373 38.487 0.007 0.000 0.965 86 N HN 0.534 nan 8.380 nan 0.000 0.438 87 S N -2.276 113.468 115.700 0.074 0.000 2.559 87 S HA 0.121 4.591 4.470 -0.000 0.000 0.226 87 S C -0.036 174.642 174.600 0.130 0.000 1.000 87 S CA -0.773 57.473 58.200 0.078 0.000 0.948 87 S CB -0.060 63.170 63.200 0.051 0.000 0.870 87 S HN 0.295 nan 8.310 nan 0.000 0.497 88 W N 2.895 124.182 121.300 -0.022 0.000 2.361 88 W HA 0.586 5.246 4.660 -0.000 0.000 0.309 88 W C -0.029 176.500 176.519 0.015 0.000 1.122 88 W CA -0.592 56.742 57.345 -0.018 0.000 1.208 88 W CB 1.018 30.450 29.460 -0.047 0.000 1.246 88 W HN 0.020 nan 8.180 nan 0.000 0.490 89 N N 3.334 121.700 118.700 -0.557 0.000 2.184 89 N HA 0.130 4.870 4.740 -0.000 0.000 0.206 89 N C 0.689 175.896 175.510 -0.505 0.000 1.151 89 N CA 0.682 53.514 53.050 -0.362 0.000 0.878 89 N CB 0.953 39.319 38.487 -0.201 0.000 1.014 89 N HN 0.786 nan 8.380 nan 0.000 0.512 90 G N 1.797 109.762 108.800 -1.391 0.000 2.256 90 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.272 90 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.272 90 G C -0.661 174.044 174.900 -0.326 0.000 1.076 90 G CA -0.188 44.287 45.100 -1.042 0.000 0.882 90 G HN 0.177 nan 8.290 nan 0.000 0.497 91 D N 0.332 120.474 120.400 -0.429 0.000 2.368 91 D HA 0.516 5.156 4.640 -0.000 0.000 0.240 91 D C 1.281 177.543 176.300 -0.064 0.000 1.169 91 D CA 1.474 55.378 54.000 -0.159 0.000 0.906 91 D CB 0.795 41.497 40.800 -0.164 0.000 1.187 91 D HN 1.458 nan 8.370 nan 0.000 0.435 92 G N 0.042 108.840 108.800 -0.004 0.000 2.796 92 G HA2 0.013 3.973 3.960 -0.000 0.000 0.226 92 G HA3 0.013 3.973 3.960 -0.000 0.000 0.226 92 G C -0.087 174.850 174.900 0.061 0.000 1.381 92 G CA -0.208 44.903 45.100 0.017 0.000 0.867 92 G HN 0.792 nan 8.290 nan 0.000 0.552 93 A N -0.139 122.710 122.820 0.048 0.000 2.990 93 A HA 0.581 4.901 4.320 -0.000 0.000 0.282 93 A C 1.465 179.108 177.584 0.099 0.000 1.688 93 A CA 0.994 53.072 52.037 0.067 0.000 1.391 93 A CB -0.627 18.392 19.000 0.033 0.000 1.112 93 A HN 2.310 nan 8.150 nan 0.000 0.588 94 V N -3.170 116.813 119.914 0.115 0.000 3.432 94 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 94 V C -0.048 176.068 176.094 0.036 0.000 1.464 94 V CA -0.555 61.775 62.300 0.049 0.000 1.046 94 V CB -0.983 30.846 31.823 0.010 0.000 0.887 94 V HN 0.588 nan 8.190 nan 0.000 0.441 95 W N 2.121 123.548 121.300 0.213 0.000 2.390 95 W HA 0.714 5.374 4.660 0.000 0.000 0.312 95 W C -0.314 176.441 176.519 0.393 0.000 1.123 95 W CA -1.012 56.495 57.345 0.270 0.000 1.202 95 W CB 1.119 30.741 29.460 0.271 0.000 1.251 95 W HN 0.292 nan 8.180 nan 0.000 0.511 96 F N 0.855 121.119 119.950 0.522 0.000 2.546 96 F HA 0.606 5.133 4.527 -0.000 0.000 0.320 96 F C -0.288 175.750 175.800 0.397 0.000 1.076 96 F CA -2.293 55.938 58.000 0.387 0.000 0.928 96 F CB 1.038 40.117 39.000 0.132 0.000 1.189 96 F HN 0.182 nan 8.300 nan 0.000 0.465 97 K N 1.970 122.543 120.400 0.289 0.000 2.276 97 K HA 0.438 4.758 4.320 -0.000 0.000 0.283 97 K C 0.377 177.079 176.600 0.170 0.000 1.044 97 K CA -0.182 55.999 56.287 -0.177 0.000 0.944 97 K CB 1.433 33.712 32.500 -0.369 0.000 1.012 97 K HN 0.827 nan 8.250 nan 0.000 0.472 98 V N 1.904 121.903 119.914 0.142 0.000 3.645 98 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 98 V C -0.466 175.813 176.094 0.308 0.000 1.356 98 V CA -0.105 62.368 62.300 0.289 0.000 1.051 98 V CB -0.552 31.433 31.823 0.270 0.000 0.828 98 V HN 0.757 nan 8.190 nan 0.000 0.441 99 Y N 1.613 121.983 120.300 0.117 0.000 2.521 99 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 99 Y C -1.248 174.702 175.900 0.082 0.000 1.121 99 Y CA -0.791 57.402 58.100 0.155 0.000 1.037 99 Y CB 1.657 40.292 38.460 0.292 0.000 1.330 99 Y HN 0.509 nan 8.280 nan 0.000 0.452 100 E N 3.526 123.382 120.200 -0.574 0.000 2.390 100 E HA 0.468 4.818 4.350 -0.000 0.000 0.277 100 E C -1.898 174.198 176.600 -0.840 0.000 0.939 100 E CA -0.995 55.108 56.400 -0.494 0.000 0.769 100 E CB 2.631 32.185 29.700 -0.245 0.000 1.251 100 E HN 0.512 nan 8.360 nan 0.000 0.450 101 D N 0.421 120.522 120.400 -0.499 0.000 2.569 101 D HA 0.439 5.079 4.640 -0.000 0.000 0.266 101 D C -0.482 175.467 176.300 -0.585 0.000 1.164 101 D CA -0.422 53.337 54.000 -0.402 0.000 1.071 101 D CB 0.890 41.725 40.800 0.059 0.000 1.183 101 D HN 0.513 nan 8.370 nan 0.000 0.613 102 H N -1.759 117.343 119.070 0.052 0.000 2.894 102 H HA 0.392 4.948 4.556 -0.000 0.000 0.367 102 H C -2.397 172.758 175.328 -0.288 0.000 1.144 102 H CA -1.365 54.672 56.048 -0.018 0.000 1.180 102 H CB 1.939 31.703 29.762 0.003 0.000 1.758 102 H HN 0.333 nan 8.280 nan 0.000 0.541 103 P HA 0.056 nan 4.420 nan 0.000 0.276 103 P C 0.021 176.680 177.300 -1.069 0.000 1.244 103 P CA -0.350 62.036 63.100 -1.191 0.000 0.801 103 P CB 0.844 31.292 31.700 -2.087 0.000 1.006 104 T N -1.230 112.829 114.554 -0.824 0.000 2.882 104 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 104 T C -0.335 173.942 174.700 -0.705 0.000 0.992 104 T CA -0.480 61.239 62.100 -0.636 0.000 1.076 104 T CB -0.010 68.686 68.868 -0.288 0.000 0.961 104 T HN 0.097 nan 8.240 nan 0.000 0.490 105 F N 1.768 121.633 119.950 -0.142 0.000 2.361 105 F HA 0.672 5.199 4.527 -0.000 0.000 0.364 105 F C 0.960 176.714 175.800 -0.077 0.000 1.120 105 F CA -0.398 57.531 58.000 -0.119 0.000 1.102 105 F CB 1.240 40.185 39.000 -0.091 0.000 1.183 105 F HN 1.054 nan 8.300 nan 0.000 0.476 106 G N 0.930 109.769 108.800 0.067 0.000 3.195 106 G HA2 0.514 4.474 3.960 -0.000 0.000 0.217 106 G HA3 0.514 4.474 3.960 -0.000 0.000 0.217 106 G C 0.622 175.557 174.900 0.057 0.000 1.166 106 G CA -0.110 45.019 45.100 0.048 0.000 0.812 106 G HN 0.576 nan 8.290 nan 0.000 0.617 107 A N -1.436 121.414 122.820 0.049 0.000 2.015 107 A HA 0.287 4.607 4.320 -0.000 0.000 0.219 107 A C 1.238 178.870 177.584 0.080 0.000 1.163 107 A CA 2.016 54.091 52.037 0.064 0.000 0.646 107 A CB -0.226 18.810 19.000 0.060 0.000 0.806 107 A HN 0.501 nan 8.150 nan 0.000 0.448 108 Q N -1.746 118.092 119.800 0.063 0.000 2.528 108 Q HA 0.677 5.017 4.340 -0.000 0.000 0.289 108 Q C -1.240 174.754 176.000 -0.010 0.000 1.091 108 Q CA -0.606 55.239 55.803 0.069 0.000 0.797 108 Q CB 1.288 30.089 28.738 0.106 0.000 1.466 108 Q HN 0.332 nan 8.270 nan 0.000 0.436 109 L N 1.302 122.489 121.223 -0.061 0.000 2.326 109 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 109 L C -0.335 176.349 176.870 -0.309 0.000 1.092 109 L CA -0.403 54.257 54.840 -0.301 0.000 0.810 109 L CB 1.325 43.104 42.059 -0.466 0.000 1.153 109 L HN 0.557 nan 8.230 nan 0.000 0.439 110 T N 0.864 115.157 114.554 -0.435 0.000 2.779 110 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 110 T C -0.919 173.528 174.700 -0.421 0.000 0.987 110 T CA -0.421 61.520 62.100 -0.265 0.000 0.966 110 T CB 0.637 69.420 68.868 -0.142 0.000 0.933 110 T HN 0.290 nan 8.240 nan 0.000 0.442 111 W N 3.629 124.875 121.300 -0.090 0.000 2.433 111 W HA 0.378 5.038 4.660 -0.000 0.000 0.315 111 W C -1.787 174.717 176.519 -0.026 0.000 1.087 111 W CA -2.317 54.977 57.345 -0.084 0.000 1.205 111 W CB 0.606 30.016 29.460 -0.084 0.000 1.288 111 W HN 0.505 nan 8.180 nan 0.000 0.504 112 P HA -0.241 nan 4.420 nan 0.000 0.216 112 P C 1.609 179.034 177.300 0.208 0.000 1.150 112 P CA 2.245 65.443 63.100 0.164 0.000 0.843 112 P CB 0.057 31.868 31.700 0.185 0.000 0.787 113 S N -2.498 113.383 115.700 0.301 0.000 2.481 113 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 113 S C 0.892 175.613 174.600 0.202 0.000 0.996 113 S CA 0.441 58.866 58.200 0.375 0.000 0.942 113 S CB -1.651 61.781 63.200 0.387 0.000 0.768 113 S HN 0.067 nan 8.310 nan 0.000 0.520 114 T N 2.620 117.260 114.554 0.144 0.000 2.829 114 T HA 0.463 4.813 4.350 -0.000 0.000 0.293 114 T C 1.314 176.035 174.700 0.035 0.000 0.970 114 T CA 0.614 62.759 62.100 0.076 0.000 1.168 114 T CB 0.338 69.274 68.868 0.112 0.000 0.911 114 T HN 0.861 nan 8.240 nan 0.000 0.535 115 G N 3.037 111.837 108.800 -0.000 0.000 2.159 115 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 115 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 115 G C 0.028 174.901 174.900 -0.046 0.000 0.977 115 G CA -0.046 45.042 45.100 -0.020 0.000 0.652 115 G HN 0.658 nan 8.290 nan 0.000 0.531 116 K N 0.014 120.378 120.400 -0.059 0.000 2.156 116 K HA 0.676 4.996 4.320 -0.000 0.000 0.254 116 K C 0.665 177.204 176.600 -0.101 0.000 0.950 116 K CA -0.218 55.971 56.287 -0.164 0.000 0.849 116 K CB 1.649 33.917 32.500 -0.386 0.000 1.100 116 K HN 0.045 nan 8.250 nan 0.000 0.434 117 S N -0.121 115.519 115.700 -0.101 0.000 2.539 117 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 117 S C 0.397 175.038 174.600 0.068 0.000 1.054 117 S CA -0.148 58.114 58.200 0.103 0.000 0.910 117 S CB 0.665 64.009 63.200 0.241 0.000 0.818 117 S HN 0.554 nan 8.310 nan 0.000 0.490 118 S N 1.211 116.671 115.700 -0.399 0.000 2.437 118 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 118 S C -1.383 172.756 174.600 -0.767 0.000 1.109 118 S CA -0.546 57.183 58.200 -0.785 0.000 1.099 118 S CB 0.094 62.712 63.200 -0.970 0.000 1.004 118 S HN 0.159 nan 8.310 nan 0.000 0.475 119 F N 2.716 122.509 119.950 -0.262 0.000 2.518 119 F HA 0.607 5.134 4.527 -0.000 0.000 0.323 119 F C 0.409 176.041 175.800 -0.280 0.000 1.129 119 F CA -0.853 57.080 58.000 -0.111 0.000 0.920 119 F CB 1.835 40.979 39.000 0.241 0.000 1.160 119 F HN 0.684 nan 8.300 nan 0.000 0.440 120 A N 3.467 126.186 122.820 -0.170 0.000 2.310 120 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 120 A C -0.739 176.618 177.584 -0.378 0.000 1.269 120 A CA -0.463 51.433 52.037 -0.235 0.000 0.909 120 A CB -0.082 18.828 19.000 -0.150 0.000 1.144 120 A HN 0.541 nan 8.150 nan 0.000 0.540 121 V N 6.199 125.859 119.914 -0.423 0.000 2.333 121 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 121 V C -2.171 173.796 176.094 -0.212 0.000 1.028 121 V CA -1.626 60.376 62.300 -0.497 0.000 0.851 121 V CB 1.272 32.663 31.823 -0.720 0.000 1.000 121 V HN 0.811 nan 8.190 nan 0.000 0.456 122 P HA 0.256 nan 4.420 nan 0.000 0.281 122 P C -0.590 176.722 177.300 0.020 0.000 1.286 122 P CA -0.196 62.904 63.100 0.000 0.000 0.772 122 P CB 0.865 32.612 31.700 0.079 0.000 0.862 123 I N 6.206 126.772 120.570 -0.006 0.000 2.379 123 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 123 I C -2.039 174.105 176.117 0.045 0.000 1.063 123 I CA -2.917 58.382 61.300 -0.002 0.000 1.351 123 I CB 0.127 38.094 38.000 -0.055 0.000 1.410 123 I HN 0.083 nan 8.210 nan 0.000 0.505 124 P HA 0.048 nan 4.420 nan 0.000 0.264 124 P C -1.759 175.602 177.300 0.103 0.000 1.183 124 P CA -0.756 62.443 63.100 0.164 0.000 0.763 124 P CB 0.047 31.966 31.700 0.366 0.000 0.807 125 P HA -0.094 nan 4.420 nan 0.000 0.225 125 P C 0.765 178.102 177.300 0.061 0.000 1.156 125 P CA 1.073 64.202 63.100 0.048 0.000 0.787 125 P CB -0.164 31.555 31.700 0.032 0.000 0.802 126 c N -1.236 117.424 118.600 0.101 0.000 2.799 126 c HA 0.385 4.955 4.570 -0.000 0.000 0.267 126 c C 1.602 175.759 174.090 0.112 0.000 1.257 126 c CA -1.093 55.298 56.329 0.104 0.000 1.702 126 c CB -2.071 40.508 42.510 0.115 0.000 1.934 126 c HN 0.137 nan 8.230 nan 0.000 0.594 127 I N -0.104 120.536 120.570 0.116 0.000 2.779 127 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 127 I C 0.377 176.545 176.117 0.086 0.000 1.134 127 I CA -0.338 60.999 61.300 0.063 0.000 1.398 127 I CB 0.451 38.474 38.000 0.037 0.000 1.404 127 I HN 0.076 nan 8.210 nan 0.000 0.587 128 K N 3.592 124.055 120.400 0.105 0.000 2.448 128 K HA 0.120 4.440 4.320 -0.000 0.000 0.278 128 K C -0.019 176.684 176.600 0.171 0.000 1.009 128 K CA -0.180 56.166 56.287 0.097 0.000 0.995 128 K CB 0.580 33.106 32.500 0.044 0.000 0.917 128 K HN 0.808 nan 8.250 nan 0.000 0.481 129 S N 1.156 116.913 115.700 0.094 0.000 2.563 129 S HA 0.391 4.861 4.470 -0.000 0.000 0.284 129 S C 0.236 174.880 174.600 0.073 0.000 1.331 129 S CA 0.331 58.581 58.200 0.083 0.000 1.047 129 S CB 0.896 64.106 63.200 0.016 0.000 0.859 129 S HN 0.923 nan 8.310 nan 0.000 0.514 130 G N 0.961 109.791 108.800 0.051 0.000 2.359 130 G HA2 0.229 4.189 3.960 -0.000 0.000 0.293 130 G HA3 0.229 4.189 3.960 -0.000 0.000 0.293 130 G C -2.016 172.814 174.900 -0.116 0.000 1.300 130 G CA -1.062 43.991 45.100 -0.078 0.000 0.888 130 G HN 0.482 nan 8.290 nan 0.000 0.541 131 Y N -0.332 119.896 120.300 -0.119 0.000 2.309 131 Y HA 0.665 5.215 4.550 -0.000 0.000 0.327 131 Y C 0.086 175.861 175.900 -0.209 0.000 1.172 131 Y CA 0.393 58.453 58.100 -0.066 0.000 1.280 131 Y CB 1.182 39.583 38.460 -0.099 0.000 1.234 131 Y HN 0.508 nan 8.280 nan 0.000 0.512 132 Y N 1.598 121.959 120.300 0.102 0.000 2.553 132 Y HA 0.507 5.057 4.550 -0.000 0.000 0.347 132 Y C -0.768 175.217 175.900 0.143 0.000 1.019 132 Y CA -1.184 56.955 58.100 0.065 0.000 1.032 132 Y CB 1.511 40.001 38.460 0.051 0.000 1.284 132 Y HN 0.325 nan 8.280 nan 0.000 0.466 133 L N 3.631 125.046 121.223 0.321 0.000 2.312 133 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 133 L C -1.011 176.100 176.870 0.402 0.000 1.070 133 L CA -0.875 54.183 54.840 0.364 0.000 0.805 133 L CB 1.247 43.554 42.059 0.414 0.000 1.174 133 L HN 0.392 nan 8.230 nan 0.000 0.434 134 L N 4.467 125.940 121.223 0.417 0.000 2.316 134 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 134 L C -0.278 176.873 176.870 0.469 0.000 1.006 134 L CA -0.183 54.909 54.840 0.420 0.000 0.836 134 L CB 1.232 43.486 42.059 0.324 0.000 1.221 134 L HN 0.521 nan 8.230 nan 0.000 0.418 135 R N 4.395 125.139 120.500 0.406 0.000 2.221 135 R HA 0.778 5.118 4.340 -0.000 0.000 0.327 135 R C -0.833 175.416 176.300 -0.084 0.000 1.033 135 R CA -0.209 55.938 56.100 0.079 0.000 0.887 135 R CB 1.013 31.137 30.300 -0.294 0.000 1.057 135 R HN 0.830 nan 8.270 nan 0.000 0.455 136 A N 3.974 126.515 122.820 -0.465 0.000 2.306 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.314 136 A C -0.776 176.171 177.584 -1.061 0.000 1.164 136 A CA -0.492 50.824 52.037 -1.202 0.000 0.822 136 A CB 1.006 18.668 19.000 -2.229 0.000 1.130 136 A HN 0.863 nan 8.150 nan 0.000 0.496 137 E N 1.476 121.029 120.200 -1.079 0.000 2.304 137 E HA 0.357 4.707 4.350 -0.000 0.000 0.277 137 E C -1.671 174.795 176.600 -0.223 0.000 0.898 137 E CA -0.543 55.600 56.400 -0.428 0.000 0.764 137 E CB 1.442 31.016 29.700 -0.210 0.000 1.216 137 E HN 0.623 nan 8.360 nan 0.000 0.419 138 Q N 4.754 124.681 119.800 0.210 0.000 2.356 138 Q HA 0.400 4.740 4.340 -0.000 0.000 0.270 138 Q C -1.264 174.799 176.000 0.105 0.000 1.058 138 Q CA -0.770 55.150 55.803 0.194 0.000 0.802 138 Q CB 1.592 30.552 28.738 0.369 0.000 1.303 138 Q HN 0.681 nan 8.270 nan 0.000 0.444 139 I N 2.554 123.043 120.570 -0.135 0.000 2.337 139 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 139 I C 0.775 176.680 176.117 -0.353 0.000 1.041 139 I CA -0.842 60.200 61.300 -0.431 0.000 1.199 139 I CB 1.496 39.140 38.000 -0.593 0.000 1.370 139 I HN 0.582 nan 8.210 nan 0.000 0.470 140 G N 6.489 115.169 108.800 -0.200 0.000 2.354 140 G HA2 0.380 4.340 3.960 -0.000 0.000 0.266 140 G HA3 0.380 4.340 3.960 -0.000 0.000 0.266 140 G C 0.405 175.161 174.900 -0.241 0.000 1.242 140 G CA -0.291 44.763 45.100 -0.078 0.000 0.923 140 G HN 0.710 nan 8.290 nan 0.000 0.476 141 L N 3.252 124.342 121.223 -0.221 0.000 2.857 141 L HA 0.139 4.479 4.340 -0.000 0.000 0.249 141 L C 2.023 178.804 176.870 -0.149 0.000 1.172 141 L CA -0.379 54.308 54.840 -0.255 0.000 0.980 141 L CB -0.086 41.798 42.059 -0.293 0.000 1.299 141 L HN 0.793 nan 8.230 nan 0.000 0.535 142 H N 0.471 119.469 119.070 -0.120 0.000 2.491 142 H HA -0.023 4.533 4.556 -0.000 0.000 0.290 142 H C 1.190 176.615 175.328 0.161 0.000 1.050 142 H CA 1.658 57.776 56.048 0.115 0.000 1.309 142 H CB -0.188 29.644 29.762 0.116 0.000 1.392 142 H HN 0.341 nan 8.280 nan 0.000 0.554 143 V N -2.661 117.004 119.914 -0.416 0.000 2.909 143 V HA 0.701 4.821 4.120 -0.000 0.000 0.362 143 V C 1.406 177.386 176.094 -0.190 0.000 1.356 143 V CA -0.043 62.117 62.300 -0.233 0.000 1.195 143 V CB 0.201 31.854 31.823 -0.283 0.000 1.256 143 V HN 0.410 nan 8.190 nan 0.000 0.567 144 A N 0.941 123.668 122.820 -0.156 0.000 2.278 144 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 144 A C 1.979 179.536 177.584 -0.044 0.000 1.213 144 A CA 0.739 52.699 52.037 -0.128 0.000 0.840 144 A CB -0.070 18.836 19.000 -0.156 0.000 0.866 144 A HN 0.688 nan 8.150 nan 0.000 0.489 145 Q N 0.831 120.629 119.800 -0.002 0.000 2.436 145 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 145 Q C 0.522 176.534 176.000 0.019 0.000 0.965 145 Q CA 1.257 57.079 55.803 0.032 0.000 0.910 145 Q CB -0.765 28.018 28.738 0.075 0.000 0.980 145 Q HN 0.574 nan 8.270 nan 0.000 0.491 146 S N -0.508 115.192 115.700 -0.000 0.000 2.578 146 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 146 S C -0.049 174.548 174.600 -0.005 0.000 1.091 146 S CA -0.919 57.281 58.200 0.001 0.000 1.032 146 S CB 2.008 65.208 63.200 -0.000 0.000 1.064 146 S HN 0.026 nan 8.310 nan 0.000 0.508 147 V N 2.324 122.240 119.914 0.004 0.000 2.617 147 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 147 V C 1.693 177.791 176.094 0.007 0.000 1.040 147 V CA 1.471 63.775 62.300 0.007 0.000 1.149 147 V CB -0.347 31.482 31.823 0.010 0.000 0.914 147 V HN 1.621 nan 8.190 nan 0.000 0.487 148 G N 4.093 112.902 108.800 0.014 0.000 2.162 148 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 148 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 148 G C 0.904 175.804 174.900 0.001 0.000 0.976 148 G CA 0.535 45.649 45.100 0.024 0.000 0.655 148 G HN 1.301 nan 8.290 nan 0.000 0.533 149 G N 0.296 109.071 108.800 -0.041 0.000 2.494 149 G HA2 0.480 4.440 3.960 -0.000 0.000 0.216 149 G HA3 0.480 4.440 3.960 -0.000 0.000 0.216 149 G C 1.128 175.891 174.900 -0.229 0.000 1.140 149 G CA 1.205 46.236 45.100 -0.116 0.000 0.801 149 G HN 1.747 nan 8.290 nan 0.000 0.536 150 A N 0.098 122.803 122.820 -0.193 0.000 2.531 150 A HA 0.459 4.779 4.320 -0.000 0.000 0.236 150 A C 0.083 177.415 177.584 -0.420 0.000 1.062 150 A CA 0.214 52.048 52.037 -0.339 0.000 0.760 150 A CB 0.136 18.942 19.000 -0.324 0.000 0.995 150 A HN 0.418 nan 8.150 nan 0.000 0.501 151 Q N 0.935 120.358 119.800 -0.629 0.000 2.341 151 Q HA 0.468 4.808 4.340 -0.000 0.000 0.268 151 Q C -1.703 173.887 176.000 -0.684 0.000 1.013 151 Q CA -0.029 55.332 55.803 -0.737 0.000 0.798 151 Q CB 1.587 29.707 28.738 -1.031 0.000 1.253 151 Q HN 0.637 nan 8.270 nan 0.000 0.457 152 F N 2.165 121.843 119.950 -0.452 0.000 2.405 152 F HA 0.325 4.852 4.527 -0.000 0.000 0.355 152 F C -0.509 175.012 175.800 -0.466 0.000 1.121 152 F CA -0.557 57.239 58.000 -0.340 0.000 1.112 152 F CB 0.627 39.471 39.000 -0.260 0.000 1.126 152 F HN 0.420 nan 8.300 nan 0.000 0.481 153 Y N 4.572 124.987 120.300 0.192 0.000 2.334 153 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 153 Y C -0.155 176.038 175.900 0.488 0.000 0.960 153 Y CA -0.769 57.531 58.100 0.334 0.000 1.164 153 Y CB 1.008 39.596 38.460 0.212 0.000 1.155 153 Y HN 0.369 nan 8.280 nan 0.000 0.478 154 I N 2.644 123.591 120.570 0.628 0.000 2.802 154 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 154 I C -0.638 175.758 176.117 0.465 0.000 1.176 154 I CA -0.599 60.888 61.300 0.312 0.000 1.025 154 I CB 2.561 40.575 38.000 0.022 0.000 1.243 154 I HN 0.605 nan 8.210 nan 0.000 0.424 155 S N 2.999 118.821 115.700 0.204 0.000 2.643 155 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 155 S C -1.598 173.144 174.600 0.236 0.000 1.166 155 S CA -0.709 57.702 58.200 0.351 0.000 0.815 155 S CB 1.853 65.447 63.200 0.657 0.000 1.139 155 S HN 0.637 nan 8.310 nan 0.000 0.472 156 c N 1.625 120.434 118.600 0.349 0.000 2.482 156 c HA 0.953 5.523 4.570 -0.000 0.000 0.317 156 c C 0.589 174.929 174.090 0.418 0.000 1.197 156 c CA -0.219 56.330 56.329 0.365 0.000 1.432 156 c CB 0.530 43.222 42.510 0.303 0.000 2.062 156 c HN 1.165 nan 8.230 nan 0.000 0.471 157 A N 2.868 125.943 122.820 0.426 0.000 2.306 157 A HA 0.728 5.048 4.320 -0.000 0.000 0.330 157 A C -0.670 177.065 177.584 0.252 0.000 1.146 157 A CA -0.403 51.796 52.037 0.271 0.000 0.827 157 A CB 0.582 19.631 19.000 0.081 0.000 1.178 157 A HN 0.880 nan 8.150 nan 0.000 0.490 158 Q N 0.552 120.473 119.800 0.202 0.000 2.314 158 Q HA 0.548 4.888 4.340 -0.000 0.000 0.259 158 Q C -1.539 174.574 176.000 0.189 0.000 0.951 158 Q CA -0.418 55.514 55.803 0.215 0.000 0.909 158 Q CB 1.572 30.428 28.738 0.196 0.000 1.236 158 Q HN 0.512 nan 8.270 nan 0.000 0.444 159 L N 1.116 122.471 121.223 0.221 0.000 2.354 159 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 159 L C -0.381 176.582 176.870 0.156 0.000 1.005 159 L CA -0.239 54.699 54.840 0.163 0.000 0.819 159 L CB 2.301 44.441 42.059 0.135 0.000 1.311 159 L HN 0.469 nan 8.230 nan 0.000 0.423 160 S N 1.563 117.267 115.700 0.007 0.000 2.566 160 S HA 0.699 5.168 4.470 -0.000 0.000 0.324 160 S C -1.009 173.503 174.600 -0.146 0.000 1.081 160 S CA -0.487 57.553 58.200 -0.266 0.000 1.105 160 S CB 0.643 63.611 63.200 -0.386 0.000 0.981 160 S HN 0.288 nan 8.310 nan 0.000 0.464 161 V N 5.738 125.601 119.914 -0.086 0.000 2.370 161 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 161 V C 0.648 176.715 176.094 -0.046 0.000 1.029 161 V CA -0.494 61.786 62.300 -0.034 0.000 0.870 161 V CB 1.278 33.095 31.823 -0.011 0.000 0.984 161 V HN 0.984 nan 8.190 nan 0.000 0.451 162 T N 0.487 115.012 114.554 -0.049 0.000 2.940 162 T HA 0.693 5.043 4.350 -0.000 0.000 0.288 162 T C 0.756 175.445 174.700 -0.018 0.000 1.045 162 T CA -0.086 61.991 62.100 -0.038 0.000 1.018 162 T CB 1.713 70.553 68.868 -0.046 0.000 1.151 162 T HN 1.745 nan 8.240 nan 0.000 0.529 163 G N -0.028 108.766 108.800 -0.010 0.000 2.246 163 G HA2 0.059 4.019 3.960 -0.000 0.000 0.273 163 G HA3 0.059 4.019 3.960 -0.000 0.000 0.273 163 G C 0.470 175.373 174.900 0.006 0.000 1.055 163 G CA 0.093 45.191 45.100 -0.003 0.000 0.851 163 G HN 1.236 nan 8.290 nan 0.000 0.500 164 G N -1.056 107.752 108.800 0.014 0.000 2.525 164 G HA2 0.810 4.770 3.960 -0.000 0.000 0.287 164 G HA3 0.810 4.770 3.960 -0.000 0.000 0.287 164 G C 0.861 175.778 174.900 0.028 0.000 1.350 164 G CA 0.045 45.161 45.100 0.027 0.000 1.039 164 G HN 1.121 nan 8.290 nan 0.000 0.513 165 G N -1.605 107.217 108.800 0.038 0.000 3.194 165 G HA2 0.430 4.390 3.960 -0.000 0.000 0.160 165 G HA3 0.430 4.390 3.960 -0.000 0.000 0.160 165 G C 0.619 175.537 174.900 0.030 0.000 1.267 165 G CA 0.776 45.896 45.100 0.033 0.000 0.962 165 G HN 1.366 nan 8.290 nan 0.000 0.612 166 S N -1.310 114.407 115.700 0.029 0.000 3.009 166 S HA 0.241 4.711 4.470 -0.000 0.000 0.254 166 S C 0.014 174.623 174.600 0.015 0.000 1.004 166 S CA -0.123 58.086 58.200 0.016 0.000 1.119 166 S CB 0.329 63.535 63.200 0.010 0.000 1.075 166 S HN 0.344 nan 8.310 nan 0.000 0.618 167 T N 3.229 117.805 114.554 0.036 0.000 2.761 167 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 167 T C -0.382 174.294 174.700 -0.040 0.000 0.934 167 T CA 0.079 62.212 62.100 0.055 0.000 1.091 167 T CB 1.010 69.981 68.868 0.172 0.000 0.896 167 T HN 0.379 nan 8.240 nan 0.000 0.515 168 E N 4.976 125.132 120.200 -0.074 0.000 2.130 168 E HA 0.332 4.682 4.350 -0.000 0.000 0.284 168 E C -2.458 173.974 176.600 -0.280 0.000 1.018 168 E CA -2.384 53.901 56.400 -0.192 0.000 0.817 168 E CB 0.495 30.129 29.700 -0.110 0.000 1.078 168 E HN 0.226 nan 8.360 nan 0.000 0.396 169 P HA 0.116 nan 4.420 nan 0.000 0.263 169 P C -2.483 174.675 177.300 -0.236 0.000 1.195 169 P CA -0.834 61.803 63.100 -0.772 0.000 0.762 169 P CB 0.278 30.979 31.700 -1.665 0.000 0.799 170 P HA 0.146 nan 4.420 nan 0.000 0.278 170 P C -0.574 176.776 177.300 0.083 0.000 1.266 170 P CA -0.522 62.603 63.100 0.043 0.000 0.807 170 P CB 0.387 32.135 31.700 0.081 0.000 1.094 171 N N -1.990 116.757 118.700 0.078 0.000 2.725 171 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 171 N C -0.417 175.172 175.510 0.133 0.000 1.031 171 N CA 0.471 53.579 53.050 0.096 0.000 0.720 171 N CB -1.356 37.194 38.487 0.105 0.000 0.930 171 N HN 0.454 nan 8.380 nan 0.000 0.543 172 K N 0.410 120.890 120.400 0.132 0.000 2.276 172 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 172 K C 0.677 177.360 176.600 0.138 0.000 1.001 172 K CA -0.170 56.234 56.287 0.196 0.000 0.927 172 K CB 0.891 33.511 32.500 0.199 0.000 0.969 172 K HN 0.156 nan 8.250 nan 0.000 0.490 173 V N -2.247 117.757 119.914 0.150 0.000 3.126 173 V HA 0.839 4.959 4.120 -0.000 0.000 0.314 173 V C -0.778 175.267 176.094 -0.082 0.000 1.138 173 V CA -1.146 61.134 62.300 -0.033 0.000 1.034 173 V CB 1.714 33.434 31.823 -0.172 0.000 1.075 173 V HN 0.822 nan 8.190 nan 0.000 0.442 174 A N 1.358 124.021 122.820 -0.261 0.000 2.320 174 A HA 0.925 5.245 4.320 -0.000 0.000 0.334 174 A C -1.230 175.959 177.584 -0.659 0.000 1.147 174 A CA -0.449 51.459 52.037 -0.216 0.000 0.820 174 A CB 0.926 19.859 19.000 -0.113 0.000 1.218 174 A HN 0.846 nan 8.150 nan 0.000 0.482 175 F N 2.332 122.126 119.950 -0.259 0.000 2.496 175 F HA 0.429 4.956 4.527 -0.000 0.000 0.341 175 F C -2.027 173.596 175.800 -0.295 0.000 1.134 175 F CA -2.118 55.614 58.000 -0.446 0.000 0.968 175 F CB 2.043 40.582 39.000 -0.768 0.000 1.205 175 F HN 0.353 nan 8.300 nan 0.000 0.436 176 P HA 0.392 nan 4.420 nan 0.000 0.272 176 P C 0.553 177.724 177.300 -0.214 0.000 1.240 176 P CA 0.499 63.507 63.100 -0.153 0.000 0.791 176 P CB 1.526 33.152 31.700 -0.123 0.000 0.978 177 G N -0.336 108.317 108.800 -0.245 0.000 3.465 177 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.196 177 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.196 177 G C 1.163 175.904 174.900 -0.266 0.000 1.170 177 G CA 0.525 45.490 45.100 -0.226 0.000 0.887 177 G HN 0.636 nan 8.290 nan 0.000 0.444 178 A N -0.471 122.037 122.820 -0.521 0.000 1.969 178 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 178 A C 0.788 178.325 177.584 -0.079 0.000 1.169 178 A CA 1.362 53.109 52.037 -0.484 0.000 0.635 178 A CB -0.272 18.071 19.000 -1.094 0.000 0.810 178 A HN 0.624 nan 8.150 nan 0.000 0.445 179 Y N -0.839 119.388 120.300 -0.122 0.000 2.409 179 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 179 Y C 0.399 176.272 175.900 -0.046 0.000 1.033 179 Y CA -1.980 56.096 58.100 -0.039 0.000 1.094 179 Y CB 1.435 39.882 38.460 -0.021 0.000 1.210 179 Y HN 0.030 nan 8.280 nan 0.000 0.456 180 S N 0.788 116.579 115.700 0.152 0.000 2.501 180 S HA 0.665 5.135 4.470 -0.000 0.000 0.301 180 S C 0.836 175.473 174.600 0.063 0.000 1.096 180 S CA -0.070 58.173 58.200 0.072 0.000 1.063 180 S CB 1.305 64.532 63.200 0.045 0.000 1.042 180 S HN 0.824 nan 8.310 nan 0.000 0.494 181 A N 2.705 125.551 122.820 0.044 0.000 2.131 181 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 181 A C 1.858 179.460 177.584 0.030 0.000 1.158 181 A CA 2.010 54.072 52.037 0.042 0.000 0.665 181 A CB -1.105 17.912 19.000 0.028 0.000 0.795 181 A HN 1.105 nan 8.150 nan 0.000 0.460 182 T N -2.987 111.581 114.554 0.023 0.000 3.069 182 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 182 T C -0.133 174.573 174.700 0.009 0.000 1.053 182 T CA -0.206 61.903 62.100 0.015 0.000 0.964 182 T CB -0.245 68.630 68.868 0.012 0.000 1.005 182 T HN 0.199 nan 8.240 nan 0.000 0.532 183 D N 4.080 124.486 120.400 0.010 0.000 2.525 183 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 183 D C -1.143 175.142 176.300 -0.024 0.000 1.137 183 D CA -1.658 52.337 54.000 -0.008 0.000 0.868 183 D CB 1.265 42.055 40.800 -0.017 0.000 1.180 183 D HN 0.159 nan 8.370 nan 0.000 0.465 184 P HA -0.082 nan 4.420 nan 0.000 0.225 184 P C 1.053 178.313 177.300 -0.066 0.000 1.148 184 P CA 0.828 63.901 63.100 -0.044 0.000 0.779 184 P CB 0.318 31.983 31.700 -0.058 0.000 0.780 185 G N -1.245 107.473 108.800 -0.137 0.000 3.042 185 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 185 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 185 G C 1.317 176.249 174.900 0.054 0.000 1.166 185 G CA 0.005 45.015 45.100 -0.150 0.000 0.767 185 G HN 0.242 nan 8.290 nan 0.000 0.546 186 I N -0.901 119.665 120.570 -0.007 0.000 3.673 186 I HA 0.278 4.448 4.170 -0.000 0.000 0.281 186 I C 0.064 176.174 176.117 -0.011 0.000 1.182 186 I CA -0.148 61.139 61.300 -0.021 0.000 1.391 186 I CB 0.494 38.497 38.000 0.005 0.000 1.383 186 I HN 0.005 nan 8.210 nan 0.000 0.456 187 L N 3.210 124.436 121.223 0.005 0.000 2.259 187 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 187 L C -0.705 176.179 176.870 0.023 0.000 1.051 187 L CA 0.111 54.955 54.840 0.008 0.000 0.824 187 L CB 0.534 42.600 42.059 0.011 0.000 1.206 187 L HN 0.097 nan 8.230 nan 0.000 0.429 188 I N 4.155 124.742 120.570 0.028 0.000 2.753 188 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 188 I C -1.656 174.489 176.117 0.046 0.000 1.425 188 I CA -0.541 60.793 61.300 0.056 0.000 1.039 188 I CB 1.854 39.926 38.000 0.121 0.000 1.349 188 I HN 0.546 nan 8.210 nan 0.000 0.430 189 N N 7.563 126.298 118.700 0.059 0.000 2.485 189 N HA 0.332 5.072 4.740 -0.000 0.000 0.243 189 N C 0.635 176.166 175.510 0.034 0.000 0.987 189 N CA -0.479 52.617 53.050 0.076 0.000 0.940 189 N CB 1.030 39.588 38.487 0.118 0.000 1.122 189 N HN 0.717 nan 8.380 nan 0.000 0.509 190 I N 0.683 121.194 120.570 -0.099 0.000 3.428 190 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 190 I C 0.105 176.085 176.117 -0.228 0.000 1.287 190 I CA 0.425 61.616 61.300 -0.181 0.000 1.396 190 I CB -0.164 37.685 38.000 -0.252 0.000 1.062 190 I HN 0.244 nan 8.210 nan 0.000 0.471 191 Y N 0.359 120.750 120.300 0.151 0.000 2.500 191 Y HA 0.286 4.836 4.550 -0.000 0.000 0.284 191 Y C 0.286 176.316 175.900 0.216 0.000 1.118 191 Y CA -0.050 58.149 58.100 0.165 0.000 1.241 191 Y CB 0.188 38.740 38.460 0.153 0.000 1.171 191 Y HN 0.211 nan 8.280 nan 0.000 0.540 192 Y N 0.515 120.938 120.300 0.204 0.000 2.436 192 Y HA 0.492 5.042 4.550 -0.000 0.000 0.327 192 Y C -3.119 172.839 175.900 0.096 0.000 1.138 192 Y CA -3.188 54.991 58.100 0.132 0.000 1.042 192 Y CB 1.373 39.905 38.460 0.119 0.000 1.302 192 Y HN -0.194 nan 8.280 nan 0.000 0.439 193 P HA 0.114 nan 4.420 nan 0.000 0.271 193 P C -0.765 176.420 177.300 -0.192 0.000 1.218 193 P CA -0.236 62.416 63.100 -0.746 0.000 0.780 193 P CB 0.951 32.266 31.700 -0.641 0.000 0.901 194 V N 5.282 125.169 119.914 -0.045 0.000 2.557 194 V HA 0.047 4.167 4.120 -0.000 0.000 0.301 194 V C -1.911 174.196 176.094 0.022 0.000 1.026 194 V CA -1.182 61.141 62.300 0.038 0.000 1.137 194 V CB -0.212 31.660 31.823 0.082 0.000 0.917 194 V HN 0.557 nan 8.190 nan 0.000 0.484 195 P HA 0.158 nan 4.420 nan 0.000 0.267 195 P C 0.438 177.774 177.300 0.060 0.000 1.200 195 P CA 0.200 63.347 63.100 0.078 0.000 0.772 195 P CB 0.494 32.309 31.700 0.192 0.000 0.855 196 T N -3.006 111.448 114.554 -0.165 0.000 3.044 196 T HA 0.266 4.616 4.350 -0.000 0.000 0.260 196 T C 0.389 174.425 174.700 -1.107 0.000 1.019 196 T CA -0.120 61.664 62.100 -0.527 0.000 0.921 196 T CB -0.247 68.429 68.868 -0.320 0.000 1.053 196 T HN 0.468 nan 8.240 nan 0.000 0.533 197 S N 0.170 115.510 115.700 -0.600 0.000 2.588 197 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 197 S C -1.837 172.873 174.600 0.184 0.000 1.130 197 S CA -0.987 56.983 58.200 -0.385 0.000 0.855 197 S CB 2.085 65.158 63.200 -0.212 0.000 1.116 197 S HN 0.324 nan 8.310 nan 0.000 0.472 198 Y N 0.861 121.299 120.300 0.230 0.000 2.361 198 Y HA 0.495 5.045 4.550 -0.000 0.000 0.328 198 Y C -0.823 175.193 175.900 0.193 0.000 1.044 198 Y CA -0.427 57.821 58.100 0.247 0.000 1.085 198 Y CB 1.877 40.523 38.460 0.311 0.000 1.194 198 Y HN 0.915 nan 8.280 nan 0.000 0.438 199 Q N 5.170 124.637 119.800 -0.555 0.000 2.456 199 Q HA 0.326 4.666 4.340 -0.000 0.000 0.234 199 Q C -0.935 174.680 176.000 -0.642 0.000 1.061 199 Q CA -0.501 55.057 55.803 -0.409 0.000 0.896 199 Q CB 0.132 28.738 28.738 -0.219 0.000 1.233 199 Q HN 0.747 nan 8.270 nan 0.000 0.506 200 N N 5.378 123.879 118.700 -0.332 0.000 2.357 200 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 200 N C -2.422 173.062 175.510 -0.045 0.000 1.250 200 N CA -0.385 52.617 53.050 -0.080 0.000 0.862 200 N CB 0.317 38.890 38.487 0.142 0.000 1.066 200 N HN 0.438 nan 8.380 nan 0.000 0.468 201 P HA 0.278 nan 4.420 nan 0.000 0.274 201 P C 0.549 178.019 177.300 0.283 0.000 1.237 201 P CA 0.004 63.090 63.100 -0.023 0.000 0.793 201 P CB 0.737 32.200 31.700 -0.396 0.000 0.977 202 G N 1.488 110.542 108.800 0.425 0.000 2.660 202 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.247 202 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.247 202 G C -2.858 172.233 174.900 0.318 0.000 1.328 202 G CA -0.608 44.817 45.100 0.541 0.000 0.884 202 G HN 0.646 nan 8.290 nan 0.000 0.531 203 P HA 0.539 nan 4.420 nan 0.000 0.274 203 P C 0.377 177.793 177.300 0.193 0.000 1.246 203 P CA 0.486 63.721 63.100 0.226 0.000 0.795 203 P CB 0.522 32.375 31.700 0.254 0.000 1.006 204 A N 1.338 124.254 122.820 0.160 0.000 2.483 204 A HA 0.170 4.490 4.320 -0.000 0.000 0.238 204 A C 0.408 178.088 177.584 0.161 0.000 1.070 204 A CA -0.388 51.732 52.037 0.139 0.000 0.770 204 A CB -0.432 18.637 19.000 0.115 0.000 1.008 204 A HN 0.384 nan 8.150 nan 0.000 0.497 205 V N 2.759 122.751 119.914 0.131 0.000 2.557 205 V HA -0.014 4.106 4.120 -0.000 0.000 0.301 205 V C 0.401 176.616 176.094 0.202 0.000 1.026 205 V CA 0.414 62.804 62.300 0.149 0.000 1.137 205 V CB -0.570 31.312 31.823 0.098 0.000 0.917 205 V HN 0.670 nan 8.190 nan 0.000 0.484 206 F N 6.078 126.121 119.950 0.156 0.000 2.495 206 F HA 0.473 5.000 4.527 -0.000 0.000 0.365 206 F C 0.595 176.463 175.800 0.112 0.000 1.090 206 F CA 0.208 58.294 58.000 0.142 0.000 1.235 206 F CB 0.785 39.909 39.000 0.207 0.000 1.119 206 F HN 0.585 nan 8.300 nan 0.000 0.562 207 S N 5.475 120.687 115.700 -0.814 0.000 2.549 207 S HA 0.658 5.128 4.470 -0.000 0.000 0.280 207 S C -0.626 173.435 174.600 -0.899 0.000 1.109 207 S CA -0.974 56.835 58.200 -0.652 0.000 0.905 207 S CB 0.667 63.708 63.200 -0.264 0.000 1.081 207 S HN 0.825 nan 8.310 nan 0.000 0.477 208 c N 0.000 118.290 118.600 -0.517 0.000 2.653 208 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 208 c CA 0.000 56.150 56.329 -0.299 0.000 1.963 208 c CB 0.000 42.451 42.510 -0.099 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568