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 3bmz_1_B DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAAKRLEH 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.535 176.600 -0.108 0.000 1.382 5 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 5 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 6 P HA 0.249 nan 4.420 nan 0.000 0.269 6 P C -2.566 174.390 177.300 -0.573 0.000 1.209 6 P CA -0.929 61.683 63.100 -0.812 0.000 0.776 6 P CB 0.022 31.255 31.700 -0.778 0.000 0.876 7 P HA 0.172 nan 4.420 nan 0.000 0.276 7 P C -0.476 176.610 177.300 -0.358 0.000 1.244 7 P CA -0.256 62.621 63.100 -0.371 0.000 0.801 7 P CB 0.858 32.386 31.700 -0.287 0.000 1.006 8 L N 1.041 122.115 121.223 -0.248 0.000 2.436 8 L HA 0.173 4.512 4.340 -0.001 0.000 0.265 8 L C 0.986 177.728 176.870 -0.213 0.000 1.168 8 L CA -0.845 53.855 54.840 -0.234 0.000 0.815 8 L CB -0.111 41.844 42.059 -0.173 0.000 1.109 8 L HN 0.232 nan 8.230 nan 0.000 0.462 9 L N 2.912 123.997 121.223 -0.231 0.000 2.476 9 L HA 0.230 4.570 4.340 -0.001 0.000 0.255 9 L C -1.954 174.902 176.870 -0.023 0.000 1.218 9 L CA -0.979 53.761 54.840 -0.167 0.000 0.819 9 L CB -0.587 41.386 42.059 -0.143 0.000 1.119 9 L HN 0.372 nan 8.230 nan 0.000 0.485 10 P HA 0.011 nan 4.420 nan 0.000 0.267 10 P C -0.190 177.338 177.300 0.380 0.000 1.200 10 P CA 0.072 63.272 63.100 0.167 0.000 0.772 10 P CB 0.500 32.295 31.700 0.158 0.000 0.855 11 A N 3.643 126.636 122.820 0.288 0.000 1.978 11 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 11 A C 0.901 178.720 177.584 0.391 0.000 1.170 11 A CA 1.425 53.667 52.037 0.343 0.000 0.636 11 A CB -0.591 18.525 19.000 0.193 0.000 0.810 11 A HN 0.694 nan 8.150 nan 0.000 0.448 12 R N -1.515 119.177 120.500 0.320 0.000 2.604 12 R HA 0.532 4.872 4.340 -0.001 0.000 0.270 12 R C -1.375 175.133 176.300 0.347 0.000 1.052 12 R CA -0.767 55.464 56.100 0.219 0.000 0.902 12 R CB 0.857 31.252 30.300 0.158 0.000 1.233 12 R HN 0.661 nan 8.270 nan 0.000 0.455 13 W N 0.636 121.992 121.300 0.094 0.000 3.248 13 W HA 0.611 5.271 4.660 -0.001 0.000 0.311 13 W C -1.846 174.745 176.519 0.120 0.000 1.258 13 W CA -0.948 56.449 57.345 0.086 0.000 1.191 13 W CB 1.264 30.738 29.460 0.023 0.000 1.389 13 W HN 0.888 nan 8.180 nan 0.000 0.561 14 S N 1.132 116.950 115.700 0.198 0.000 2.556 14 S HA 0.813 5.283 4.470 -0.001 0.000 0.271 14 S C -1.272 173.275 174.600 -0.088 0.000 1.135 14 S CA -0.719 57.418 58.200 -0.106 0.000 0.858 14 S CB 2.243 65.384 63.200 -0.099 0.000 1.114 14 S HN 0.956 nan 8.310 nan 0.000 0.468 15 S N -0.065 115.298 115.700 -0.561 0.000 2.565 15 S HA 0.687 5.156 4.470 -0.001 0.000 0.274 15 S C -0.582 173.424 174.600 -0.990 0.000 1.144 15 S CA -0.236 57.715 58.200 -0.415 0.000 0.849 15 S CB 0.987 64.299 63.200 0.186 0.000 1.103 15 S HN 1.824 nan 8.310 nan 0.000 0.455 16 A N 2.016 124.548 122.820 -0.480 0.000 2.448 16 A HA 0.598 4.918 4.320 -0.001 0.000 0.239 16 A C -0.578 177.028 177.584 0.036 0.000 1.080 16 A CA 0.319 52.240 52.037 -0.194 0.000 0.779 16 A CB -0.292 18.727 19.000 0.031 0.000 1.026 16 A HN 1.455 nan 8.150 nan 0.000 0.499 17 Y N -1.422 118.873 120.300 -0.008 0.000 2.545 17 Y HA 0.703 5.252 4.550 -0.001 0.000 0.348 17 Y C -1.030 174.838 175.900 -0.054 0.000 1.002 17 Y CA -1.642 56.436 58.100 -0.036 0.000 1.039 17 Y CB 1.123 39.591 38.460 0.012 0.000 1.271 17 Y HN 0.383 nan 8.280 nan 0.000 0.467 18 V N 2.592 122.539 119.914 0.055 0.000 2.531 18 V HA 0.554 4.673 4.120 -0.001 0.000 0.301 18 V C -0.693 175.528 176.094 0.211 0.000 1.034 18 V CA -0.593 61.755 62.300 0.079 0.000 0.865 18 V CB 1.481 33.327 31.823 0.038 0.000 0.995 18 V HN 0.886 nan 8.190 nan 0.000 0.424 19 S N 4.251 120.106 115.700 0.258 0.000 2.473 19 S HA 0.905 5.375 4.470 -0.001 0.000 0.307 19 S C -1.060 173.660 174.600 0.199 0.000 1.094 19 S CA -0.521 57.750 58.200 0.118 0.000 1.070 19 S CB 1.340 64.607 63.200 0.112 0.000 1.019 19 S HN 0.797 nan 8.310 nan 0.000 0.480 20 Y N -0.292 119.882 120.300 -0.211 0.000 2.982 20 Y HA 0.846 5.395 4.550 -0.001 0.000 0.312 20 Y C -2.257 173.375 175.900 -0.447 0.000 1.601 20 Y CA -1.828 56.205 58.100 -0.111 0.000 1.092 20 Y CB 0.583 39.046 38.460 0.006 0.000 1.918 20 Y HN 0.558 nan 8.280 nan 0.000 0.425 21 W N -0.021 121.334 121.300 0.092 0.000 3.107 21 W HA 0.696 5.355 4.660 -0.002 0.000 0.331 21 W C -0.927 175.623 176.519 0.051 0.000 1.204 21 W CA -0.822 56.523 57.345 0.000 0.000 1.184 21 W CB 2.380 31.861 29.460 0.035 0.000 1.421 21 W HN 0.545 nan 8.180 nan 0.000 0.544 22 S N 3.545 119.383 115.700 0.230 0.000 2.707 22 S HA 0.581 5.050 4.470 -0.001 0.000 0.303 22 S C -2.534 172.161 174.600 0.158 0.000 1.132 22 S CA -1.652 56.645 58.200 0.161 0.000 1.046 22 S CB 0.876 64.119 63.200 0.071 0.000 1.004 22 S HN 0.149 nan 8.310 nan 0.000 0.483 23 P HA 0.228 nan 4.420 nan 0.000 0.274 23 P C -0.558 176.841 177.300 0.166 0.000 1.256 23 P CA -0.618 62.555 63.100 0.122 0.000 0.795 23 P CB 0.451 32.195 31.700 0.074 0.000 1.038 24 M N 1.433 121.124 119.600 0.151 0.000 2.201 24 M HA 0.228 4.707 4.480 -0.001 0.000 0.345 24 M C 0.214 176.556 176.300 0.069 0.000 1.352 24 M CA -0.086 55.305 55.300 0.151 0.000 1.218 24 M CB -1.062 31.625 32.600 0.144 0.000 1.512 24 M HN 0.266 nan 8.290 nan 0.000 0.447 25 L N 5.147 126.384 121.223 0.024 0.000 2.466 25 L HA 0.165 4.504 4.340 -0.001 0.000 0.257 25 L C -1.015 175.842 176.870 -0.022 0.000 1.189 25 L CA -1.547 53.281 54.840 -0.020 0.000 0.813 25 L CB -0.007 42.009 42.059 -0.071 0.000 1.118 25 L HN 0.394 nan 8.230 nan 0.000 0.471 26 P HA -0.149 nan 4.420 nan 0.000 0.217 26 P C 0.379 177.668 177.300 -0.018 0.000 1.148 26 P CA 1.175 64.267 63.100 -0.014 0.000 0.828 26 P CB 0.167 31.858 31.700 -0.016 0.000 0.783 27 D N -1.618 118.754 120.400 -0.045 0.000 2.349 27 D HA 0.002 4.641 4.640 -0.001 0.000 0.215 27 D C 0.078 176.348 176.300 -0.050 0.000 1.016 27 D CA 0.518 54.491 54.000 -0.046 0.000 0.870 27 D CB -0.445 40.312 40.800 -0.071 0.000 0.917 27 D HN 0.175 nan 8.370 nan 0.000 0.524 28 D N 1.564 121.923 120.400 -0.069 0.000 2.382 28 D HA 0.101 4.740 4.640 -0.001 0.000 0.245 28 D C 0.666 177.025 176.300 0.099 0.000 1.120 28 D CA 0.287 54.253 54.000 -0.058 0.000 0.890 28 D CB 0.895 41.661 40.800 -0.057 0.000 1.201 28 D HN -0.077 nan 8.370 nan 0.000 0.433 29 Q N 0.886 120.803 119.800 0.195 0.000 2.306 29 Q HA 0.448 4.788 4.340 -0.001 0.000 0.265 29 Q C -0.626 175.540 176.000 0.277 0.000 1.022 29 Q CA -1.038 54.890 55.803 0.208 0.000 0.853 29 Q CB 2.398 31.254 28.738 0.197 0.000 1.327 29 Q HN 0.302 nan 8.270 nan 0.000 0.449 30 L N 1.925 123.259 121.223 0.185 0.000 2.265 30 L HA 0.492 4.832 4.340 -0.001 0.000 0.289 30 L C -0.492 176.451 176.870 0.122 0.000 1.033 30 L CA 0.226 55.159 54.840 0.155 0.000 0.814 30 L CB 1.012 43.098 42.059 0.045 0.000 1.203 30 L HN 0.754 nan 8.230 nan 0.000 0.423 31 T N 0.987 115.626 114.554 0.142 0.000 2.916 31 T HA 0.905 5.255 4.350 -0.001 0.000 0.292 31 T C -0.331 174.389 174.700 0.034 0.000 1.064 31 T CA -0.317 61.845 62.100 0.103 0.000 1.011 31 T CB 1.626 70.586 68.868 0.154 0.000 1.152 31 T HN 0.704 nan 8.240 nan 0.000 0.510 32 S N -0.752 114.907 115.700 -0.069 0.000 2.632 32 S HA 1.004 5.473 4.470 -0.001 0.000 0.289 32 S C -0.032 174.282 174.600 -0.477 0.000 1.115 32 S CA -0.346 57.677 58.200 -0.294 0.000 0.889 32 S CB 1.646 64.743 63.200 -0.172 0.000 1.116 32 S HN 1.680 nan 8.310 nan 0.000 0.486 33 G N -0.243 107.986 108.800 -0.951 0.000 2.500 33 G HA2 0.528 4.487 3.960 -0.001 0.000 0.299 33 G HA3 0.528 4.487 3.960 -0.001 0.000 0.299 33 G C -2.477 172.184 174.900 -0.399 0.000 1.242 33 G CA -0.590 44.155 45.100 -0.592 0.000 0.859 33 G HN 0.802 nan 8.290 nan 0.000 0.481 34 Y N -0.548 119.697 120.300 -0.091 0.000 2.524 34 Y HA 0.581 5.131 4.550 -0.001 0.000 0.347 34 Y C 0.083 175.976 175.900 -0.012 0.000 1.005 34 Y CA -0.739 57.288 58.100 -0.122 0.000 1.025 34 Y CB 2.169 40.424 38.460 -0.342 0.000 1.275 34 Y HN 1.080 nan 8.280 nan 0.000 0.460 35 C N 2.146 121.153 119.300 -0.488 0.000 3.090 35 C HA 0.743 5.203 4.460 -0.001 0.000 0.305 35 C C -1.871 172.837 174.990 -0.471 0.000 1.292 35 C CA -0.957 57.946 59.018 -0.192 0.000 1.482 35 C CB 1.557 29.341 27.740 0.074 0.000 1.897 35 C HN 0.871 nan 8.230 nan 0.000 0.469 36 W N 1.256 122.404 121.300 -0.252 0.000 2.957 36 W HA 0.601 5.260 4.660 -0.000 0.000 0.336 36 W C -1.854 174.319 176.519 -0.576 0.000 1.087 36 W CA -0.633 56.556 57.345 -0.260 0.000 1.235 36 W CB 2.135 31.534 29.460 -0.101 0.000 1.399 36 W HN 0.622 nan 8.180 nan 0.000 0.480 37 F N 2.216 121.913 119.950 -0.423 0.000 2.507 37 F HA 0.193 4.719 4.527 -0.001 0.000 0.328 37 F C -0.002 175.447 175.800 -0.585 0.000 1.136 37 F CA -0.559 57.043 58.000 -0.664 0.000 0.930 37 F CB 1.510 39.758 39.000 -1.254 0.000 1.166 37 F HN 0.016 nan 8.300 nan 0.000 0.436 38 D N 3.080 123.267 120.400 -0.355 0.000 2.454 38 D HA 0.169 4.809 4.640 -0.001 0.000 0.247 38 D C 0.014 176.171 176.300 -0.238 0.000 1.129 38 D CA -0.282 53.573 54.000 -0.243 0.000 0.877 38 D CB 0.642 41.363 40.800 -0.132 0.000 1.082 38 D HN 0.381 nan 8.370 nan 0.000 0.537 39 Y N 1.417 121.757 120.300 0.067 0.000 2.457 39 Y HA 0.012 4.561 4.550 -0.001 0.000 0.292 39 Y C 2.110 178.018 175.900 0.013 0.000 1.125 39 Y CA 0.384 58.515 58.100 0.052 0.000 1.254 39 Y CB 0.230 38.743 38.460 0.088 0.000 1.012 39 Y HN 0.381 nan 8.280 nan 0.000 0.555 40 E N 0.276 120.556 120.200 0.133 0.000 2.076 40 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 40 E C 2.076 178.684 176.600 0.013 0.000 0.979 40 E CA 0.749 57.191 56.400 0.072 0.000 0.807 40 E CB -0.196 29.543 29.700 0.065 0.000 0.761 40 E HN 0.481 nan 8.360 nan 0.000 0.454 41 R N 0.682 121.157 120.500 -0.042 0.000 2.189 41 R HA -0.070 4.270 4.340 -0.001 0.000 0.218 41 R C 0.105 176.330 176.300 -0.126 0.000 1.074 41 R CA 0.702 56.737 56.100 -0.108 0.000 0.991 41 R CB -0.044 30.132 30.300 -0.207 0.000 0.883 41 R HN 0.008 nan 8.270 nan 0.000 0.457 42 D N 0.036 120.381 120.400 -0.092 0.000 2.737 42 D HA -0.140 4.499 4.640 -0.001 0.000 0.243 42 D C -1.217 175.005 176.300 -0.130 0.000 1.109 42 D CA 0.744 54.722 54.000 -0.037 0.000 0.702 42 D CB -1.111 39.691 40.800 0.003 0.000 1.068 42 D HN 0.241 nan 8.370 nan 0.000 0.432 43 I N -0.689 119.690 120.570 -0.318 0.000 2.827 43 I HA 0.554 4.723 4.170 -0.001 0.000 0.298 43 I C 0.364 176.125 176.117 -0.593 0.000 1.235 43 I CA -0.987 60.010 61.300 -0.504 0.000 1.021 43 I CB 2.175 39.641 38.000 -0.890 0.000 1.259 43 I HN 0.338 nan 8.210 nan 0.000 0.427 44 C N 3.008 122.068 119.300 -0.399 0.000 3.080 44 C HA 0.923 5.383 4.460 -0.001 0.000 0.307 44 C C -0.705 174.255 174.990 -0.051 0.000 1.311 44 C CA -0.836 57.965 59.018 -0.362 0.000 1.533 44 C CB 2.282 29.621 27.740 -0.667 0.000 1.970 44 C HN 1.034 nan 8.230 nan 0.000 0.467 45 R N 0.973 121.495 120.500 0.036 0.000 2.584 45 R HA 0.829 5.168 4.340 -0.001 0.000 0.276 45 R C -2.088 174.362 176.300 0.249 0.000 1.046 45 R CA -0.606 55.607 56.100 0.188 0.000 0.906 45 R CB 1.455 31.852 30.300 0.163 0.000 1.215 45 R HN 0.931 nan 8.270 nan 0.000 0.449 46 I N 3.055 123.760 120.570 0.224 0.000 2.534 46 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 46 I C -1.331 174.917 176.117 0.218 0.000 1.077 46 I CA -0.865 60.560 61.300 0.209 0.000 1.051 46 I CB 2.374 40.379 38.000 0.009 0.000 1.234 46 I HN 0.536 nan 8.210 nan 0.000 0.425 47 D N 4.682 125.294 120.400 0.353 0.000 2.492 47 D HA 0.785 5.424 4.640 -0.001 0.000 0.248 47 D C -0.078 176.394 176.300 0.286 0.000 1.101 47 D CA 0.047 54.210 54.000 0.270 0.000 0.840 47 D CB 2.230 43.342 40.800 0.520 0.000 1.209 47 D HN 0.821 nan 8.370 nan 0.000 0.524 48 G N 0.546 109.371 108.800 0.041 0.000 2.316 48 G HA2 0.241 4.201 3.960 -0.001 0.000 0.296 48 G HA3 0.241 4.201 3.960 -0.001 0.000 0.296 48 G C -1.373 173.546 174.900 0.031 0.000 1.399 48 G CA -1.047 44.162 45.100 0.182 0.000 0.833 48 G HN 0.392 nan 8.290 nan 0.000 0.565 49 L N 0.725 122.082 121.223 0.222 0.000 2.513 49 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 49 L C 0.459 177.426 176.870 0.162 0.000 1.187 49 L CA -0.283 54.678 54.840 0.200 0.000 0.895 49 L CB 0.328 42.510 42.059 0.206 0.000 1.147 49 L HN 0.496 nan 8.230 nan 0.000 0.483 50 F N 4.545 124.485 119.950 -0.016 0.000 2.538 50 F HA 0.113 4.639 4.527 -0.001 0.000 0.371 50 F C 0.509 176.419 175.800 0.183 0.000 1.087 50 F CA 0.266 58.278 58.000 0.019 0.000 1.250 50 F CB 0.311 39.242 39.000 -0.115 0.000 1.110 50 F HN 0.461 nan 8.300 nan 0.000 0.570 51 N N 7.138 125.753 118.700 -0.141 0.000 2.480 51 N HA 0.395 5.134 4.740 -0.001 0.000 0.289 51 N C -3.064 172.493 175.510 0.078 0.000 1.073 51 N CA -1.739 51.397 53.050 0.143 0.000 0.885 51 N CB 1.861 40.450 38.487 0.170 0.000 1.421 51 N HN 0.241 nan 8.380 nan 0.000 0.503 52 P HA 0.395 nan 4.420 nan 0.000 0.286 52 P C -1.006 176.659 177.300 0.607 0.000 1.261 52 P CA -0.530 62.825 63.100 0.426 0.000 0.821 52 P CB 1.317 33.161 31.700 0.240 0.000 1.013 53 W N 2.306 123.751 121.300 0.243 0.000 3.132 53 W HA 0.228 4.888 4.660 -0.001 0.000 0.337 53 W C -1.072 175.475 176.519 0.047 0.000 1.082 53 W CA -0.666 56.787 57.345 0.180 0.000 1.242 53 W CB 2.379 31.983 29.460 0.240 0.000 1.354 53 W HN 0.405 nan 8.180 nan 0.000 0.461 54 S N 2.633 118.024 115.700 -0.516 0.000 2.400 54 S HA 0.066 4.536 4.470 -0.001 0.000 0.295 54 S C 0.660 175.033 174.600 -0.379 0.000 1.113 54 S CA -0.321 57.662 58.200 -0.362 0.000 1.064 54 S CB 1.745 64.729 63.200 -0.360 0.000 0.990 54 S HN 0.693 nan 8.310 nan 0.000 0.502 55 E N 2.511 122.658 120.200 -0.088 0.000 2.106 55 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 55 E C 2.033 178.593 176.600 -0.066 0.000 0.984 55 E CA 0.700 57.095 56.400 -0.007 0.000 0.806 55 E CB 0.010 29.775 29.700 0.108 0.000 0.750 55 E HN 0.645 nan 8.360 nan 0.000 0.458 56 R N 1.095 121.549 120.500 -0.076 0.000 2.073 56 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 56 R C 1.544 177.783 176.300 -0.101 0.000 1.134 56 R CA 2.215 58.274 56.100 -0.068 0.000 0.952 56 R CB -0.287 29.975 30.300 -0.063 0.000 0.850 56 R HN 0.214 nan 8.270 nan 0.000 0.433 57 D N -1.428 118.870 120.400 -0.171 0.000 2.183 57 D HA -0.082 4.558 4.640 -0.001 0.000 0.203 57 D C 1.609 177.788 176.300 -0.202 0.000 0.969 57 D CA 1.918 55.804 54.000 -0.189 0.000 0.842 57 D CB -0.078 40.572 40.800 -0.250 0.000 0.957 57 D HN 0.523 nan 8.370 nan 0.000 0.484 58 T N -4.092 110.291 114.554 -0.284 0.000 3.023 58 T HA 0.353 4.703 4.350 -0.001 0.000 0.249 58 T C 1.723 176.350 174.700 -0.121 0.000 1.050 58 T CA 0.821 62.743 62.100 -0.297 0.000 1.088 58 T CB 0.825 69.307 68.868 -0.642 0.000 0.946 58 T HN 0.176 nan 8.240 nan 0.000 0.480 59 G N 1.175 109.940 108.800 -0.059 0.000 2.175 59 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.244 59 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.244 59 G C -0.054 175.004 174.900 0.263 0.000 0.982 59 G CA 0.307 45.475 45.100 0.113 0.000 0.641 59 G HN 1.144 nan 8.290 nan 0.000 0.527 60 Y N -2.145 118.292 120.300 0.229 0.000 2.656 60 Y HA 0.820 5.370 4.550 -0.001 0.000 0.334 60 Y C -0.290 175.847 175.900 0.395 0.000 1.179 60 Y CA -2.022 56.235 58.100 0.261 0.000 1.050 60 Y CB 0.644 39.227 38.460 0.205 0.000 1.308 60 Y HN 0.139 nan 8.280 nan 0.000 0.456 61 R N 1.311 122.111 120.500 0.500 0.000 2.486 61 R HA 0.645 4.985 4.340 -0.001 0.000 0.286 61 R C -1.622 174.875 176.300 0.328 0.000 0.999 61 R CA -1.065 55.271 56.100 0.393 0.000 0.993 61 R CB 1.748 32.231 30.300 0.304 0.000 1.084 61 R HN 0.698 nan 8.270 nan 0.000 0.487 62 L N 2.819 124.004 121.223 -0.063 0.000 2.313 62 L HA 0.392 4.732 4.340 -0.001 0.000 0.283 62 L C -1.460 175.440 176.870 0.050 0.000 1.013 62 L CA -0.495 54.238 54.840 -0.179 0.000 0.816 62 L CB 1.130 42.556 42.059 -1.056 0.000 1.236 62 L HN 0.642 nan 8.230 nan 0.000 0.419 63 W N 7.433 128.767 121.300 0.057 0.000 2.417 63 W HA 0.660 5.319 4.660 -0.001 0.000 0.317 63 W C -0.902 175.637 176.519 0.034 0.000 1.121 63 W CA -0.718 56.677 57.345 0.084 0.000 1.208 63 W CB 1.202 30.753 29.460 0.151 0.000 1.253 63 W HN 0.631 nan 8.180 nan 0.000 0.533 64 M N 5.752 124.701 119.600 -1.085 0.000 2.433 64 M HA 0.371 4.850 4.480 -0.001 0.000 0.290 64 M C -1.429 174.084 176.300 -1.312 0.000 1.173 64 M CA -0.448 54.237 55.300 -1.023 0.000 0.905 64 M CB 2.154 34.527 32.600 -0.378 0.000 1.692 64 M HN 0.337 nan 8.290 nan 0.000 0.462 65 S N 2.851 117.959 115.700 -0.987 0.000 2.498 65 S HA 0.464 4.933 4.470 -0.001 0.000 0.317 65 S C -1.354 173.121 174.600 -0.208 0.000 1.090 65 S CA -0.511 57.451 58.200 -0.397 0.000 1.089 65 S CB 1.105 64.264 63.200 -0.068 0.000 0.997 65 S HN 0.803 nan 8.310 nan 0.000 0.470 66 E N 3.973 124.146 120.200 -0.045 0.000 2.176 66 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 66 E C -1.549 175.119 176.600 0.112 0.000 0.893 66 E CA -0.788 55.624 56.400 0.019 0.000 0.761 66 E CB 1.533 31.276 29.700 0.071 0.000 1.133 66 E HN 0.462 nan 8.360 nan 0.000 0.409 67 V N 3.980 123.996 119.914 0.170 0.000 2.313 67 V HA 0.493 4.613 4.120 -0.001 0.000 0.278 67 V C 0.355 176.347 176.094 -0.170 0.000 1.017 67 V CA -0.522 61.833 62.300 0.092 0.000 0.823 67 V CB 1.372 33.309 31.823 0.190 0.000 1.010 67 V HN 0.756 nan 8.190 nan 0.000 0.443 68 G N 3.078 111.592 108.800 -0.478 0.000 2.377 68 G HA2 0.318 4.277 3.960 -0.001 0.000 0.316 68 G HA3 0.318 4.277 3.960 -0.001 0.000 0.316 68 G C -0.314 174.182 174.900 -0.672 0.000 1.115 68 G CA -0.407 43.897 45.100 -1.328 0.000 0.952 68 G HN 0.531 nan 8.290 nan 0.000 0.441 69 N N 2.307 120.796 118.700 -0.351 0.000 2.546 69 N HA 0.337 5.077 4.740 -0.001 0.000 0.238 69 N C 1.077 176.663 175.510 0.127 0.000 0.984 69 N CA -0.268 52.725 53.050 -0.095 0.000 0.935 69 N CB 1.586 40.017 38.487 -0.094 0.000 1.122 69 N HN 0.352 nan 8.380 nan 0.000 0.510 70 A N 3.298 126.233 122.820 0.192 0.000 2.066 70 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 70 A C 2.002 179.624 177.584 0.063 0.000 1.157 70 A CA 1.406 53.544 52.037 0.170 0.000 0.670 70 A CB -0.356 18.708 19.000 0.108 0.000 0.804 70 A HN 0.671 nan 8.150 nan 0.000 0.453 71 A N -0.313 122.521 122.820 0.024 0.000 1.845 71 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 71 A C 2.391 179.980 177.584 0.008 0.000 1.195 71 A CA 2.058 54.097 52.037 0.002 0.000 0.616 71 A CB -0.869 18.118 19.000 -0.023 0.000 0.832 71 A HN 0.432 nan 8.150 nan 0.000 0.443 72 S N -1.704 114.001 115.700 0.008 0.000 2.461 72 S HA 0.299 4.769 4.470 -0.001 0.000 0.228 72 S C 1.421 176.043 174.600 0.037 0.000 1.005 72 S CA 0.995 59.203 58.200 0.012 0.000 0.942 72 S CB -0.085 63.114 63.200 -0.001 0.000 0.776 72 S HN 1.757 nan 8.310 nan 0.000 0.514 73 G N 1.751 110.593 108.800 0.069 0.000 2.160 73 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 73 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 73 G C -0.173 174.808 174.900 0.136 0.000 1.022 73 G CA -0.286 44.873 45.100 0.098 0.000 0.741 73 G HN 0.291 nan 8.290 nan 0.000 0.508 74 R N -0.446 120.131 120.500 0.128 0.000 2.686 74 R HA 0.748 5.088 4.340 -0.001 0.000 0.283 74 R C -0.472 175.855 176.300 0.045 0.000 0.978 74 R CA -0.349 55.816 56.100 0.108 0.000 0.897 74 R CB 1.589 31.929 30.300 0.067 0.000 1.192 74 R HN 0.215 nan 8.270 nan 0.000 0.457 75 T N 0.584 115.164 114.554 0.042 0.000 2.918 75 T HA 0.604 4.953 4.350 -0.001 0.000 0.286 75 T C -1.531 173.225 174.700 0.093 0.000 1.026 75 T CA -0.498 61.549 62.100 -0.089 0.000 1.031 75 T CB 0.982 69.740 68.868 -0.183 0.000 1.046 75 T HN 0.527 nan 8.240 nan 0.000 0.479 76 W N 3.781 125.011 121.300 -0.117 0.000 2.781 76 W HA 0.648 5.307 4.660 -0.001 0.000 0.333 76 W C -1.438 175.050 176.519 -0.051 0.000 1.047 76 W CA -0.716 56.593 57.345 -0.061 0.000 1.236 76 W CB 1.103 30.528 29.460 -0.058 0.000 1.394 76 W HN 0.555 nan 8.180 nan 0.000 0.466 77 K N 4.802 124.800 120.400 -0.671 0.000 2.463 77 K HA 0.226 4.546 4.320 -0.001 0.000 0.255 77 K C -0.973 175.062 176.600 -0.940 0.000 0.942 77 K CA -0.962 54.940 56.287 -0.643 0.000 0.814 77 K CB 2.367 34.684 32.500 -0.306 0.000 1.122 77 K HN 0.504 nan 8.250 nan 0.000 0.425 78 Q N 3.671 122.919 119.800 -0.919 0.000 2.314 78 Q HA 0.253 4.592 4.340 -0.001 0.000 0.259 78 Q C -1.255 174.567 176.000 -0.297 0.000 0.951 78 Q CA -0.492 54.962 55.803 -0.581 0.000 0.909 78 Q CB 0.944 29.445 28.738 -0.395 0.000 1.236 78 Q HN 0.410 nan 8.270 nan 0.000 0.444 79 K N 2.529 122.831 120.400 -0.163 0.000 2.324 79 K HA 0.597 4.916 4.320 -0.001 0.000 0.253 79 K C -1.471 175.154 176.600 0.041 0.000 0.932 79 K CA -0.802 55.426 56.287 -0.098 0.000 0.799 79 K CB 2.411 34.807 32.500 -0.174 0.000 1.154 79 K HN 0.347 nan 8.250 nan 0.000 0.425 80 V N 1.833 121.853 119.914 0.176 0.000 2.525 80 V HA 0.470 4.590 4.120 -0.001 0.000 0.299 80 V C -0.561 175.539 176.094 0.011 0.000 1.034 80 V CA -1.021 61.330 62.300 0.085 0.000 0.863 80 V CB 1.613 33.551 31.823 0.192 0.000 0.999 80 V HN 0.925 nan 8.190 nan 0.000 0.423 81 A N 4.295 126.974 122.820 -0.235 0.000 2.331 81 A HA 0.774 5.094 4.320 -0.001 0.000 0.283 81 A C -1.213 176.200 177.584 -0.285 0.000 1.142 81 A CA -0.174 51.694 52.037 -0.282 0.000 0.812 81 A CB 0.267 18.765 19.000 -0.836 0.000 1.074 81 A HN 0.750 nan 8.150 nan 0.000 0.497 82 Y N 1.230 121.584 120.300 0.090 0.000 2.388 82 Y HA 0.510 5.059 4.550 -0.001 0.000 0.328 82 Y C 0.915 176.913 175.900 0.162 0.000 0.963 82 Y CA -0.016 58.144 58.100 0.100 0.000 1.240 82 Y CB 1.991 40.513 38.460 0.104 0.000 1.118 82 Y HN 0.831 nan 8.280 nan 0.000 0.484 83 G N 3.102 112.013 108.800 0.186 0.000 2.432 83 G HA2 0.638 4.597 3.960 -0.001 0.000 0.331 83 G HA3 0.638 4.597 3.960 -0.001 0.000 0.331 83 G C -0.914 174.075 174.900 0.148 0.000 1.170 83 G CA -1.112 44.104 45.100 0.193 0.000 0.943 83 G HN 0.540 nan 8.290 nan 0.000 0.483 84 R N 0.224 120.806 120.500 0.136 0.000 2.357 84 R HA 0.588 4.928 4.340 -0.001 0.000 0.296 84 R C 0.294 176.639 176.300 0.075 0.000 1.052 84 R CA -0.008 56.153 56.100 0.101 0.000 0.988 84 R CB 0.970 31.326 30.300 0.092 0.000 1.025 84 R HN 0.682 nan 8.270 nan 0.000 0.469 85 E N 2.382 122.618 120.200 0.060 0.000 2.369 85 E HA 0.447 4.796 4.350 -0.001 0.000 0.270 85 E C -0.935 175.688 176.600 0.038 0.000 0.909 85 E CA -0.967 55.460 56.400 0.044 0.000 0.775 85 E CB 1.513 31.235 29.700 0.036 0.000 1.270 85 E HN 0.541 nan 8.360 nan 0.000 0.445 86 R N 0.534 121.052 120.500 0.030 0.000 2.393 86 R HA 0.702 5.041 4.340 -0.001 0.000 0.310 86 R C -0.160 176.153 176.300 0.021 0.000 0.968 86 R CA -0.163 55.952 56.100 0.025 0.000 0.867 86 R CB 1.807 32.120 30.300 0.023 0.000 1.124 86 R HN 0.852 nan 8.270 nan 0.000 0.450 87 T N -2.063 112.502 114.554 0.019 0.000 2.742 87 T HA 0.428 4.778 4.350 -0.001 0.000 0.282 87 T C 1.089 175.797 174.700 0.013 0.000 1.025 87 T CA -0.292 61.818 62.100 0.016 0.000 1.020 87 T CB 1.500 70.378 68.868 0.016 0.000 1.317 87 T HN 0.417 nan 8.240 nan 0.000 0.538 88 A N -0.039 122.788 122.820 0.011 0.000 1.978 88 A HA 0.109 4.429 4.320 -0.001 0.000 0.220 88 A C 2.233 179.823 177.584 0.010 0.000 1.170 88 A CA 1.368 53.410 52.037 0.010 0.000 0.636 88 A CB -1.216 17.788 19.000 0.008 0.000 0.810 88 A HN 0.753 nan 8.150 nan 0.000 0.448 89 L N -2.107 119.123 121.223 0.011 0.000 2.313 89 L HA 0.228 4.567 4.340 -0.001 0.000 0.214 89 L C 1.526 178.404 176.870 0.013 0.000 1.119 89 L CA 0.544 55.391 54.840 0.011 0.000 0.809 89 L CB -0.548 41.519 42.059 0.012 0.000 0.933 89 L HN 0.680 nan 8.230 nan 0.000 0.449 90 G N -0.071 108.738 108.800 0.015 0.000 2.250 90 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.196 90 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.196 90 G C -0.867 174.046 174.900 0.022 0.000 1.308 90 G CA -0.527 44.584 45.100 0.017 0.000 1.207 90 G HN 0.087 nan 8.290 nan 0.000 0.505 91 E N 0.601 120.816 120.200 0.025 0.000 2.338 91 E HA 0.543 4.893 4.350 -0.001 0.000 0.272 91 E C -0.134 176.488 176.600 0.036 0.000 1.029 91 E CA 0.104 56.524 56.400 0.033 0.000 0.872 91 E CB 0.441 30.163 29.700 0.036 0.000 1.015 91 E HN 0.440 nan 8.360 nan 0.000 0.417 92 Q N 2.879 122.705 119.800 0.043 0.000 2.423 92 Q HA 0.449 4.789 4.340 -0.001 0.000 0.278 92 Q C -0.993 175.049 176.000 0.070 0.000 1.097 92 Q CA -0.895 54.937 55.803 0.049 0.000 0.809 92 Q CB 2.037 30.798 28.738 0.039 0.000 1.391 92 Q HN 0.534 nan 8.270 nan 0.000 0.428 93 L N 1.273 122.550 121.223 0.091 0.000 2.322 93 L HA 0.609 4.949 4.340 -0.001 0.000 0.279 93 L C -0.303 176.641 176.870 0.123 0.000 1.036 93 L CA -0.991 53.934 54.840 0.141 0.000 0.807 93 L CB 1.018 43.204 42.059 0.212 0.000 1.226 93 L HN 0.746 nan 8.230 nan 0.000 0.433 94 C N 0.965 120.317 119.300 0.088 0.000 2.408 94 C HA 0.657 5.117 4.460 -0.001 0.000 0.321 94 C C -0.014 174.896 174.990 -0.134 0.000 1.245 94 C CA -0.859 58.158 59.018 -0.001 0.000 1.523 94 C CB 1.150 28.883 27.740 -0.012 0.000 2.178 94 C HN 0.840 nan 8.230 nan 0.000 0.488 95 E N 2.389 122.432 120.200 -0.262 0.000 2.266 95 E HA 0.625 4.974 4.350 -0.001 0.000 0.277 95 E C -1.103 175.282 176.600 -0.358 0.000 1.018 95 E CA -0.243 55.798 56.400 -0.598 0.000 0.840 95 E CB 0.997 30.321 29.700 -0.626 0.000 1.082 95 E HN 0.811 nan 8.360 nan 0.000 0.395 96 R N 2.861 123.132 120.500 -0.382 0.000 2.539 96 R HA 0.380 4.720 4.340 -0.001 0.000 0.295 96 R C -2.602 173.560 176.300 -0.230 0.000 1.138 96 R CA -1.835 54.115 56.100 -0.250 0.000 0.936 96 R CB 1.142 31.308 30.300 -0.224 0.000 1.182 96 R HN 0.387 nan 8.270 nan 0.000 0.459 97 P HA 0.122 nan 4.420 nan 0.000 0.271 97 P C -0.692 176.546 177.300 -0.105 0.000 1.218 97 P CA -0.429 62.608 63.100 -0.104 0.000 0.780 97 P CB 0.645 32.310 31.700 -0.058 0.000 0.901 98 L N 2.458 123.623 121.223 -0.096 0.000 2.344 98 L HA 0.358 4.697 4.340 -0.001 0.000 0.272 98 L C 0.540 177.370 176.870 -0.067 0.000 1.035 98 L CA -0.315 54.471 54.840 -0.091 0.000 0.807 98 L CB 0.247 42.241 42.059 -0.108 0.000 1.237 98 L HN 0.247 nan 8.230 nan 0.000 0.442 99 D N 0.797 121.167 120.400 -0.050 0.000 2.400 99 D HA 0.033 4.672 4.640 -0.001 0.000 0.238 99 D C -0.492 175.769 176.300 -0.065 0.000 1.157 99 D CA -0.024 53.957 54.000 -0.031 0.000 0.889 99 D CB 0.392 41.185 40.800 -0.012 0.000 1.199 99 D HN 0.364 nan 8.370 nan 0.000 0.436 100 D N 1.422 121.788 120.400 -0.056 0.000 2.443 100 D HA 0.062 4.702 4.640 -0.001 0.000 0.239 100 D C 0.183 176.404 176.300 -0.132 0.000 1.136 100 D CA 0.495 54.391 54.000 -0.174 0.000 0.879 100 D CB 0.533 41.298 40.800 -0.058 0.000 1.195 100 D HN 0.264 nan 8.370 nan 0.000 0.443 101 E N 0.245 120.313 120.200 -0.219 0.000 2.212 101 E HA 0.521 4.870 4.350 -0.001 0.000 0.268 101 E C -0.601 175.952 176.600 -0.079 0.000 0.902 101 E CA -0.751 55.585 56.400 -0.107 0.000 0.779 101 E CB 1.816 31.459 29.700 -0.096 0.000 1.172 101 E HN 0.246 nan 8.360 nan 0.000 0.409 102 T N 0.413 114.977 114.554 0.016 0.000 2.916 102 T HA 0.819 5.168 4.350 -0.001 0.000 0.292 102 T C -0.282 174.458 174.700 0.067 0.000 1.055 102 T CA -0.887 61.255 62.100 0.071 0.000 1.009 102 T CB 1.897 70.836 68.868 0.119 0.000 1.118 102 T HN 0.655 nan 8.240 nan 0.000 0.497 103 G N 1.125 109.978 108.800 0.087 0.000 2.488 103 G HA2 0.665 4.624 3.960 -0.001 0.000 0.301 103 G HA3 0.665 4.624 3.960 -0.001 0.000 0.301 103 G C -3.346 171.627 174.900 0.122 0.000 1.339 103 G CA -1.028 44.129 45.100 0.094 0.000 0.803 103 G HN 0.553 nan 8.290 nan 0.000 0.482 104 P HA 0.451 nan 4.420 nan 0.000 0.274 104 P C -1.424 176.004 177.300 0.213 0.000 1.231 104 P CA -0.092 63.085 63.100 0.129 0.000 0.790 104 P CB 1.172 32.920 31.700 0.080 0.000 0.951 105 F N 1.512 121.458 119.950 -0.007 0.000 3.228 105 F HA 0.474 5.000 4.527 -0.001 0.000 0.385 105 F C 0.542 176.310 175.800 -0.054 0.000 1.247 105 F CA -0.536 57.437 58.000 -0.044 0.000 1.211 105 F CB 0.703 39.666 39.000 -0.062 0.000 1.719 105 F HN 0.370 nan 8.300 nan 0.000 0.630 106 A N 3.490 126.127 122.820 -0.305 0.000 2.021 106 A HA 0.207 4.527 4.320 -0.001 0.000 0.216 106 A C 0.513 177.933 177.584 -0.273 0.000 1.163 106 A CA 1.170 53.086 52.037 -0.203 0.000 0.676 106 A CB -0.132 18.785 19.000 -0.138 0.000 0.818 106 A HN 0.694 nan 8.150 nan 0.000 0.453 107 E N -1.434 118.446 120.200 -0.533 0.000 2.430 107 E HA 0.578 4.928 4.350 -0.001 0.000 0.279 107 E C -1.259 174.967 176.600 -0.624 0.000 1.003 107 E CA -1.019 55.145 56.400 -0.394 0.000 0.801 107 E CB 0.529 30.101 29.700 -0.212 0.000 1.313 107 E HN 0.080 nan 8.360 nan 0.000 0.459 108 L N 1.338 122.458 121.223 -0.171 0.000 2.473 108 L HA 0.153 4.493 4.340 -0.001 0.000 0.268 108 L C 0.826 177.735 176.870 0.065 0.000 1.215 108 L CA -0.500 54.376 54.840 0.060 0.000 0.823 108 L CB 0.023 42.307 42.059 0.374 0.000 1.099 108 L HN 0.642 nan 8.230 nan 0.000 0.483 109 F N 1.056 121.269 119.950 0.438 0.000 2.269 109 F HA -0.087 4.439 4.527 -0.001 0.000 0.301 109 F C 0.840 176.794 175.800 0.257 0.000 1.082 109 F CA 0.795 58.996 58.000 0.336 0.000 1.360 109 F CB -0.106 39.148 39.000 0.423 0.000 1.041 109 F HN 0.180 nan 8.300 nan 0.000 0.512 110 L N 1.044 122.535 121.223 0.446 0.000 2.490 110 L HA 0.494 4.834 4.340 -0.001 0.000 0.256 110 L C -2.735 174.258 176.870 0.204 0.000 1.089 110 L CA -2.392 52.562 54.840 0.189 0.000 0.916 110 L CB 0.506 42.563 42.059 -0.003 0.000 1.188 110 L HN -0.295 nan 8.230 nan 0.000 0.476 111 P HA 0.147 nan 4.420 nan 0.000 0.267 111 P C 0.480 177.602 177.300 -0.297 0.000 1.200 111 P CA -0.035 63.054 63.100 -0.018 0.000 0.772 111 P CB 0.671 32.330 31.700 -0.070 0.000 0.855 112 R N 2.597 122.652 120.500 -0.741 0.000 2.105 112 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 112 R C 0.698 176.710 176.300 -0.479 0.000 1.135 112 R CA 2.000 57.503 56.100 -0.994 0.000 0.967 112 R CB -0.271 29.321 30.300 -1.179 0.000 0.861 112 R HN 0.554 nan 8.270 nan 0.000 0.442 113 D N -0.203 119.983 120.400 -0.356 0.000 2.388 113 D HA -0.061 4.579 4.640 -0.001 0.000 0.221 113 D C 1.413 177.543 176.300 -0.282 0.000 1.133 113 D CA -0.072 53.760 54.000 -0.280 0.000 0.831 113 D CB 0.165 40.837 40.800 -0.213 0.000 0.962 113 D HN 0.064 nan 8.370 nan 0.000 0.502 114 V N 0.460 120.190 119.914 -0.306 0.000 2.324 114 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 114 V C 2.113 177.912 176.094 -0.491 0.000 1.060 114 V CA 1.633 63.721 62.300 -0.354 0.000 1.042 114 V CB -0.294 31.326 31.823 -0.339 0.000 0.650 114 V HN 0.317 nan 8.190 nan 0.000 0.450 115 L N -0.756 120.172 121.223 -0.493 0.000 2.109 115 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 115 L C 2.800 179.452 176.870 -0.364 0.000 1.086 115 L CA 1.644 56.181 54.840 -0.504 0.000 0.760 115 L CB -0.616 41.105 42.059 -0.563 0.000 0.910 115 L HN 0.254 nan 8.230 nan 0.000 0.437 116 R N -0.437 119.871 120.500 -0.319 0.000 2.062 116 R HA -0.036 4.304 4.340 -0.001 0.000 0.229 116 R C 2.488 178.686 176.300 -0.171 0.000 1.128 116 R CA 0.749 56.714 56.100 -0.225 0.000 0.960 116 R CB -0.181 29.996 30.300 -0.204 0.000 0.855 116 R HN 0.211 nan 8.270 nan 0.000 0.432 117 R N 0.827 121.218 120.500 -0.181 0.000 2.092 117 R HA -0.026 4.313 4.340 -0.001 0.000 0.231 117 R C 2.010 178.244 176.300 -0.111 0.000 1.119 117 R CA 1.067 57.087 56.100 -0.132 0.000 0.970 117 R CB -0.366 29.855 30.300 -0.131 0.000 0.864 117 R HN 0.285 nan 8.270 nan 0.000 0.440 118 L N -0.080 121.051 121.223 -0.153 0.000 2.592 118 L HA 0.210 4.549 4.340 -0.001 0.000 0.227 118 L C 0.604 177.460 176.870 -0.023 0.000 1.127 118 L CA 0.260 55.050 54.840 -0.083 0.000 0.884 118 L CB -0.023 41.977 42.059 -0.099 0.000 1.065 118 L HN 0.320 nan 8.230 nan 0.000 0.457 119 G N 1.259 110.029 108.800 -0.051 0.000 2.298 119 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.287 119 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.287 119 G C 0.383 175.329 174.900 0.076 0.000 1.075 119 G CA 0.107 45.211 45.100 0.007 0.000 0.960 119 G HN 0.494 nan 8.290 nan 0.000 0.502 120 A N 0.034 122.897 122.820 0.073 0.000 2.483 120 A HA 0.683 5.002 4.320 -0.001 0.000 0.238 120 A C 0.807 178.609 177.584 0.363 0.000 1.070 120 A CA 0.240 52.425 52.037 0.246 0.000 0.770 120 A CB 0.415 19.564 19.000 0.248 0.000 1.008 120 A HN 0.511 nan 8.150 nan 0.000 0.497 121 R N 0.898 121.607 120.500 0.348 0.000 2.637 121 R HA 0.282 4.622 4.340 -0.001 0.000 0.291 121 R C -0.429 175.912 176.300 0.069 0.000 0.963 121 R CA -0.627 55.626 56.100 0.255 0.000 0.901 121 R CB 1.172 31.540 30.300 0.113 0.000 1.160 121 R HN 0.919 nan 8.270 nan 0.000 0.457 122 H N 4.120 122.986 119.070 -0.339 0.000 2.767 122 H HA 0.117 4.672 4.556 -0.001 0.000 0.316 122 H C 0.759 175.840 175.328 -0.412 0.000 1.059 122 H CA 0.370 55.913 56.048 -0.842 0.000 1.461 122 H CB 0.768 29.937 29.762 -0.988 0.000 1.475 122 H HN 0.641 nan 8.280 nan 0.000 0.531 123 I N 1.944 122.102 120.570 -0.686 0.000 3.974 123 I HA 0.430 4.599 4.170 -0.001 0.000 0.334 123 I C 0.637 176.541 176.117 -0.356 0.000 1.437 123 I CA 0.029 61.106 61.300 -0.371 0.000 1.113 123 I CB 0.473 38.312 38.000 -0.268 0.000 1.063 123 I HN 0.727 nan 8.210 nan 0.000 0.400 124 G N 1.443 109.889 108.800 -0.590 0.000 2.525 124 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.685 124 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.685 124 G C -0.927 173.826 174.900 -0.246 0.000 1.290 124 G CA -1.032 43.922 45.100 -0.243 0.000 0.915 124 G HN 0.259 nan 8.290 nan 0.000 0.548 125 R N 0.139 120.620 120.500 -0.031 0.000 2.457 125 R HA 0.713 5.052 4.340 -0.001 0.000 0.284 125 R C 0.514 176.823 176.300 0.015 0.000 1.024 125 R CA -0.459 55.648 56.100 0.013 0.000 1.025 125 R CB 1.518 31.844 30.300 0.043 0.000 1.063 125 R HN 0.785 nan 8.270 nan 0.000 0.493 126 R N 0.892 121.410 120.500 0.030 0.000 2.651 126 R HA 0.272 4.611 4.340 -0.001 0.000 0.278 126 R C -1.148 175.118 176.300 -0.057 0.000 1.010 126 R CA -0.673 55.411 56.100 -0.028 0.000 0.896 126 R CB 1.880 32.133 30.300 -0.079 0.000 1.211 126 R HN 0.323 nan 8.270 nan 0.000 0.456 127 V N 4.381 124.254 119.914 -0.067 0.000 2.446 127 V HA 0.195 4.315 4.120 -0.001 0.000 0.276 127 V C -0.241 175.788 176.094 -0.108 0.000 1.030 127 V CA -0.006 62.256 62.300 -0.062 0.000 1.033 127 V CB 1.027 32.823 31.823 -0.045 0.000 0.993 127 V HN 0.392 nan 8.190 nan 0.000 0.477 128 V N 6.036 125.894 119.914 -0.094 0.000 2.577 128 V HA 0.406 4.525 4.120 -0.001 0.000 0.303 128 V C 0.283 176.349 176.094 -0.047 0.000 1.042 128 V CA -0.869 61.362 62.300 -0.115 0.000 0.872 128 V CB 1.694 33.416 31.823 -0.168 0.000 0.998 128 V HN 0.801 nan 8.190 nan 0.000 0.423 129 L N 4.771 125.971 121.223 -0.039 0.000 3.742 129 L HA -0.265 4.074 4.340 -0.001 0.000 0.431 129 L C 1.375 178.240 176.870 -0.008 0.000 1.220 129 L CA 0.912 55.743 54.840 -0.014 0.000 0.863 129 L CB -1.303 40.760 42.059 0.006 0.000 1.751 129 L HN 1.274 nan 8.230 nan 0.000 0.922 130 G N -0.790 108.000 108.800 -0.016 0.000 2.159 130 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.256 130 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.256 130 G C 0.220 175.118 174.900 -0.004 0.000 0.977 130 G CA 0.515 45.609 45.100 -0.010 0.000 0.652 130 G HN 0.762 nan 8.290 nan 0.000 0.531 131 R N -0.221 120.277 120.500 -0.003 0.000 2.766 131 R HA 0.532 4.871 4.340 -0.001 0.000 0.270 131 R C -0.905 175.399 176.300 0.007 0.000 1.035 131 R CA -0.906 55.197 56.100 0.005 0.000 0.911 131 R CB 0.366 30.675 30.300 0.015 0.000 1.243 131 R HN 0.202 nan 8.270 nan 0.000 0.460 132 E N 0.426 120.636 120.200 0.016 0.000 2.376 132 E HA 0.416 4.766 4.350 -0.001 0.000 0.266 132 E C -0.586 176.044 176.600 0.050 0.000 1.009 132 E CA 0.104 56.519 56.400 0.026 0.000 0.902 132 E CB 1.024 30.742 29.700 0.030 0.000 0.972 132 E HN 0.559 nan 8.360 nan 0.000 0.439 133 A N 3.932 126.792 122.820 0.067 0.000 2.386 133 A HA 0.288 4.608 4.320 -0.001 0.000 0.311 133 A C -0.795 176.881 177.584 0.152 0.000 1.068 133 A CA -0.908 51.204 52.037 0.125 0.000 0.743 133 A CB 1.141 20.231 19.000 0.151 0.000 1.258 133 A HN 0.519 nan 8.150 nan 0.000 0.429 134 D N 1.646 122.143 120.400 0.161 0.000 2.312 134 D HA 0.392 5.032 4.640 -0.001 0.000 0.252 134 D C 0.411 176.647 176.300 -0.108 0.000 1.150 134 D CA 0.694 54.725 54.000 0.051 0.000 0.870 134 D CB 1.558 42.502 40.800 0.241 0.000 1.153 134 D HN 0.658 nan 8.370 nan 0.000 0.457 135 G N 2.097 110.626 108.800 -0.451 0.000 2.325 135 G HA2 0.347 4.306 3.960 -0.001 0.000 0.298 135 G HA3 0.347 4.306 3.960 -0.001 0.000 0.298 135 G C -1.079 173.336 174.900 -0.807 0.000 1.134 135 G CA -0.682 43.998 45.100 -0.700 0.000 0.876 135 G HN 0.414 nan 8.290 nan 0.000 0.452 136 W N 1.791 122.874 121.300 -0.361 0.000 2.475 136 W HA 0.528 5.188 4.660 -0.000 0.000 0.320 136 W C 0.421 176.892 176.519 -0.078 0.000 1.022 136 W CA -0.952 56.305 57.345 -0.147 0.000 1.240 136 W CB 1.794 31.223 29.460 -0.052 0.000 1.328 136 W HN 0.414 nan 8.180 nan 0.000 0.439 137 R N 3.763 124.341 120.500 0.130 0.000 2.460 137 R HA 0.595 4.934 4.340 -0.001 0.000 0.303 137 R C -1.211 175.203 176.300 0.191 0.000 0.968 137 R CA -0.513 55.610 56.100 0.037 0.000 0.889 137 R CB 1.034 31.293 30.300 -0.069 0.000 1.123 137 R HN 0.540 nan 8.270 nan 0.000 0.455 138 Y N -0.192 120.113 120.300 0.009 0.000 2.625 138 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 138 Y C -1.509 174.393 175.900 0.004 0.000 1.123 138 Y CA -1.389 56.720 58.100 0.014 0.000 1.046 138 Y CB 1.176 39.645 38.460 0.014 0.000 1.299 138 Y HN 0.295 nan 8.280 nan 0.000 0.464 139 Q N 1.791 121.680 119.800 0.149 0.000 2.271 139 Q HA 0.415 4.755 4.340 -0.001 0.000 0.258 139 Q C -0.976 175.111 176.000 0.145 0.000 0.936 139 Q CA -0.571 55.269 55.803 0.063 0.000 0.909 139 Q CB 2.032 30.801 28.738 0.051 0.000 1.253 139 Q HN 0.758 nan 8.270 nan 0.000 0.440 140 R N 3.117 123.665 120.500 0.080 0.000 2.220 140 R HA 0.283 4.623 4.340 -0.001 0.000 0.340 140 R C -2.197 174.142 176.300 0.064 0.000 1.076 140 R CA -1.687 54.478 56.100 0.108 0.000 0.920 140 R CB 0.070 30.420 30.300 0.083 0.000 1.062 140 R HN 0.253 nan 8.270 nan 0.000 0.469 141 P HA -0.055 nan 4.420 nan 0.000 0.261 141 P C 0.673 177.992 177.300 0.033 0.000 1.183 141 P CA 0.880 64.004 63.100 0.040 0.000 0.761 141 P CB 0.729 32.449 31.700 0.033 0.000 0.785 142 G N 2.780 111.595 108.800 0.026 0.000 2.168 142 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.263 142 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.263 142 G C 0.813 175.729 174.900 0.027 0.000 0.977 142 G CA 0.642 45.757 45.100 0.024 0.000 0.659 142 G HN 0.547 nan 8.290 nan 0.000 0.533 143 K N -1.194 119.223 120.400 0.029 0.000 2.509 143 K HA 0.532 4.852 4.320 -0.001 0.000 0.205 143 K C 1.092 177.704 176.600 0.020 0.000 1.336 143 K CA 0.534 56.839 56.287 0.031 0.000 0.912 143 K CB 1.162 33.687 32.500 0.041 0.000 1.568 143 K HN 1.222 nan 8.250 nan 0.000 0.475 144 G N 1.448 110.253 108.800 0.008 0.000 2.369 144 G HA2 0.049 4.008 3.960 -0.001 0.000 0.293 144 G HA3 0.049 4.008 3.960 -0.001 0.000 0.293 144 G C -3.266 171.605 174.900 -0.048 0.000 1.301 144 G CA -1.025 44.069 45.100 -0.011 0.000 0.913 144 G HN -0.167 nan 8.290 nan 0.000 0.540 145 P HA 0.578 nan 4.420 nan 0.000 0.276 145 P C -0.567 176.586 177.300 -0.244 0.000 1.244 145 P CA -0.117 62.893 63.100 -0.151 0.000 0.801 145 P CB 1.766 33.400 31.700 -0.111 0.000 1.006 146 S N -0.567 114.850 115.700 -0.472 0.000 2.588 146 S HA 0.646 5.115 4.470 -0.001 0.000 0.275 146 S C -0.960 173.296 174.600 -0.572 0.000 1.130 146 S CA -0.415 57.448 58.200 -0.562 0.000 0.855 146 S CB 1.712 64.420 63.200 -0.820 0.000 1.116 146 S HN 0.429 nan 8.310 nan 0.000 0.472 147 T N 2.188 116.545 114.554 -0.329 0.000 2.879 147 T HA 0.528 4.877 4.350 -0.001 0.000 0.290 147 T C -1.460 173.139 174.700 -0.169 0.000 0.993 147 T CA -0.405 61.534 62.100 -0.268 0.000 0.975 147 T CB 1.283 69.970 68.868 -0.302 0.000 0.981 147 T HN 0.347 nan 8.240 nan 0.000 0.439 148 L N 3.964 125.150 121.223 -0.061 0.000 2.313 148 L HA 0.599 4.939 4.340 -0.001 0.000 0.283 148 L C -1.629 175.181 176.870 -0.101 0.000 1.013 148 L CA -0.712 54.147 54.840 0.033 0.000 0.816 148 L CB 0.487 42.645 42.059 0.165 0.000 1.236 148 L HN 0.602 nan 8.230 nan 0.000 0.419 149 Y N 5.604 125.966 120.300 0.103 0.000 2.328 149 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 149 Y C -0.283 175.667 175.900 0.083 0.000 1.008 149 Y CA -0.391 57.758 58.100 0.082 0.000 1.129 149 Y CB 1.201 39.679 38.460 0.029 0.000 1.185 149 Y HN 0.409 nan 8.280 nan 0.000 0.476 150 L N 3.229 124.593 121.223 0.234 0.000 2.334 150 L HA 0.330 4.669 4.340 -0.001 0.000 0.276 150 L C -0.004 176.946 176.870 0.133 0.000 1.014 150 L CA -1.087 53.835 54.840 0.137 0.000 0.815 150 L CB 1.422 43.563 42.059 0.137 0.000 1.268 150 L HN 0.594 nan 8.230 nan 0.000 0.428 151 D N 1.771 122.214 120.400 0.072 0.000 2.531 151 D HA -0.015 4.625 4.640 -0.001 0.000 0.239 151 D C 0.780 177.127 176.300 0.078 0.000 1.144 151 D CA 0.290 54.329 54.000 0.065 0.000 0.869 151 D CB 1.735 42.556 40.800 0.034 0.000 1.160 151 D HN 0.707 nan 8.370 nan 0.000 0.484 152 A N 4.018 126.889 122.820 0.086 0.000 2.015 152 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 152 A C 1.991 179.617 177.584 0.069 0.000 1.163 152 A CA 1.660 53.754 52.037 0.095 0.000 0.646 152 A CB -0.138 18.914 19.000 0.087 0.000 0.806 152 A HN 0.659 nan 8.150 nan 0.000 0.448 153 A N -0.297 122.554 122.820 0.051 0.000 1.911 153 A HA 0.100 4.420 4.320 -0.001 0.000 0.212 153 A C 2.366 179.970 177.584 0.033 0.000 1.189 153 A CA 1.777 53.837 52.037 0.039 0.000 0.639 153 A CB -0.497 18.523 19.000 0.032 0.000 0.839 153 A HN 0.896 nan 8.150 nan 0.000 0.449 154 S N -2.574 113.144 115.700 0.029 0.000 2.502 154 S HA 0.396 4.865 4.470 -0.001 0.000 0.215 154 S C 1.475 176.077 174.600 0.004 0.000 1.009 154 S CA 1.185 59.396 58.200 0.018 0.000 0.908 154 S CB 0.087 63.297 63.200 0.017 0.000 0.801 154 S HN 1.885 nan 8.310 nan 0.000 0.505 155 G N 1.889 110.692 108.800 0.006 0.000 2.162 155 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 155 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 155 G C 0.214 175.059 174.900 -0.090 0.000 0.976 155 G CA 0.494 45.582 45.100 -0.021 0.000 0.655 155 G HN 1.199 nan 8.290 nan 0.000 0.533 156 T N -0.657 113.838 114.554 -0.099 0.000 2.910 156 T HA 0.595 4.944 4.350 -0.001 0.000 0.293 156 T C -2.335 172.208 174.700 -0.261 0.000 1.015 156 T CA -1.609 60.362 62.100 -0.216 0.000 1.094 156 T CB 2.188 70.973 68.868 -0.138 0.000 0.968 156 T HN 0.060 nan 8.240 nan 0.000 0.521 157 P HA 0.261 nan 4.420 nan 0.000 0.271 157 P C 0.038 177.293 177.300 -0.075 0.000 1.216 157 P CA -0.274 62.578 63.100 -0.413 0.000 0.771 157 P CB 0.593 31.693 31.700 -1.001 0.000 0.864 158 L N 1.797 123.107 121.223 0.144 0.000 2.600 158 L HA 0.324 4.663 4.340 -0.001 0.000 0.213 158 L C 1.085 178.109 176.870 0.256 0.000 1.045 158 L CA 0.278 55.249 54.840 0.217 0.000 0.863 158 L CB 0.355 42.489 42.059 0.125 0.000 1.189 158 L HN 0.310 nan 8.230 nan 0.000 0.484 159 R N 0.702 121.366 120.500 0.273 0.000 2.515 159 R HA 0.413 4.752 4.340 -0.001 0.000 0.278 159 R C -1.576 174.876 176.300 0.254 0.000 1.107 159 R CA -0.526 55.670 56.100 0.160 0.000 0.945 159 R CB 1.877 32.216 30.300 0.065 0.000 1.219 159 R HN -0.081 nan 8.270 nan 0.000 0.434 160 M N 5.100 124.792 119.600 0.152 0.000 2.149 160 M HA 0.369 4.848 4.480 -0.001 0.000 0.342 160 M C -1.722 174.566 176.300 -0.020 0.000 1.068 160 M CA -0.448 54.931 55.300 0.131 0.000 0.991 160 M CB 1.734 34.461 32.600 0.212 0.000 1.596 160 M HN 0.314 nan 8.290 nan 0.000 0.439 161 V N 4.832 124.740 119.914 -0.010 0.000 2.347 161 V HA 0.477 4.596 4.120 -0.001 0.000 0.280 161 V C -0.292 175.730 176.094 -0.119 0.000 1.021 161 V CA -0.543 61.707 62.300 -0.083 0.000 0.847 161 V CB 1.320 33.139 31.823 -0.005 0.000 0.990 161 V HN 0.877 nan 8.190 nan 0.000 0.444 162 T N 4.348 118.811 114.554 -0.151 0.000 2.770 162 T HA 0.719 5.068 4.350 -0.001 0.000 0.297 162 T C 0.436 175.080 174.700 -0.093 0.000 0.997 162 T CA 0.387 62.414 62.100 -0.122 0.000 0.949 162 T CB 0.929 69.734 68.868 -0.106 0.000 0.941 162 T HN 1.405 nan 8.240 nan 0.000 0.457 163 G N 3.044 111.797 108.800 -0.079 0.000 2.498 163 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.651 163 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.651 163 G C -1.368 173.502 174.900 -0.049 0.000 1.284 163 G CA -0.966 44.112 45.100 -0.037 0.000 0.950 163 G HN 0.696 nan 8.290 nan 0.000 0.511 164 D N -0.180 120.208 120.400 -0.020 0.000 2.347 164 D HA 0.363 5.003 4.640 -0.001 0.000 0.235 164 D C 1.276 177.576 176.300 0.000 0.000 1.149 164 D CA -0.060 53.929 54.000 -0.018 0.000 0.850 164 D CB 1.305 42.099 40.800 -0.010 0.000 1.061 164 D HN 0.561 nan 8.370 nan 0.000 0.487 165 E N 2.860 123.059 120.200 -0.002 0.000 2.209 165 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 165 E C 1.211 177.823 176.600 0.020 0.000 0.993 165 E CA 0.895 57.300 56.400 0.009 0.000 0.819 165 E CB 0.140 29.849 29.700 0.014 0.000 0.745 165 E HN 0.540 nan 8.360 nan 0.000 0.477 166 A N -0.295 122.534 122.820 0.015 0.000 2.238 166 A HA 0.057 4.376 4.320 -0.001 0.000 0.208 166 A C 1.788 179.383 177.584 0.019 0.000 1.177 166 A CA 0.941 52.987 52.037 0.016 0.000 0.804 166 A CB 0.060 19.065 19.000 0.009 0.000 0.823 166 A HN 0.226 nan 8.150 nan 0.000 0.482 167 S N -1.604 114.110 115.700 0.024 0.000 3.730 167 S HA 0.410 4.879 4.470 -0.001 0.000 0.218 167 S C 0.148 174.775 174.600 0.045 0.000 1.053 167 S CA 0.225 58.442 58.200 0.027 0.000 0.878 167 S CB 0.394 63.606 63.200 0.019 0.000 1.064 167 S HN 0.453 nan 8.310 nan 0.000 0.583 168 R N 0.799 121.333 120.500 0.057 0.000 2.572 168 R HA 0.721 5.060 4.340 -0.001 0.000 0.273 168 R C -1.830 174.544 176.300 0.124 0.000 1.168 168 R CA 0.494 56.655 56.100 0.102 0.000 1.021 168 R CB 1.144 31.499 30.300 0.092 0.000 1.249 168 R HN 0.483 nan 8.270 nan 0.000 0.423 169 A N 2.294 125.214 122.820 0.166 0.000 2.604 169 A HA 0.624 4.943 4.320 -0.001 0.000 0.295 169 A C -1.194 176.351 177.584 -0.064 0.000 1.067 169 A CA -0.349 51.723 52.037 0.059 0.000 0.683 169 A CB 1.557 20.537 19.000 -0.033 0.000 1.281 169 A HN 0.954 nan 8.150 nan 0.000 0.407 170 S N 0.576 116.019 115.700 -0.428 0.000 2.562 170 S HA 0.743 5.212 4.470 -0.001 0.000 0.275 170 S C -0.677 173.517 174.600 -0.677 0.000 1.281 170 S CA -0.353 57.212 58.200 -1.058 0.000 1.045 170 S CB 0.684 63.068 63.200 -1.361 0.000 0.962 170 S HN 0.665 nan 8.310 nan 0.000 0.503 171 L N 2.601 123.321 121.223 -0.838 0.000 2.362 171 L HA 0.589 4.929 4.340 -0.001 0.000 0.275 171 L C 0.074 176.479 176.870 -0.775 0.000 0.998 171 L CA -0.263 54.107 54.840 -0.784 0.000 0.820 171 L CB 1.868 43.262 42.059 -1.108 0.000 1.270 171 L HN 0.775 nan 8.230 nan 0.000 0.415 172 R N 1.865 122.051 120.500 -0.524 0.000 2.476 172 R HA 0.548 4.887 4.340 -0.001 0.000 0.305 172 R C -1.470 174.428 176.300 -0.669 0.000 0.965 172 R CA -0.838 54.955 56.100 -0.511 0.000 0.867 172 R CB 1.818 31.849 30.300 -0.448 0.000 1.176 172 R HN 0.442 nan 8.270 nan 0.000 0.447 173 D N 2.111 122.189 120.400 -0.537 0.000 2.185 173 D HA 0.302 4.941 4.640 -0.001 0.000 0.247 173 D C -0.761 175.176 176.300 -0.604 0.000 1.027 173 D CA -0.134 53.605 54.000 -0.435 0.000 0.861 173 D CB 1.194 41.955 40.800 -0.065 0.000 1.202 173 D HN 0.267 nan 8.370 nan 0.000 0.453 174 F N 1.589 121.590 119.950 0.084 0.000 2.451 174 F HA 0.298 4.825 4.527 -0.000 0.000 0.367 174 F C -1.649 174.180 175.800 0.049 0.000 1.100 174 F CA -1.890 56.162 58.000 0.087 0.000 1.171 174 F CB 1.743 40.792 39.000 0.082 0.000 1.405 174 F HN 0.123 nan 8.300 nan 0.000 0.482 175 P HA 0.013 nan 4.420 nan 0.000 0.236 175 P C -0.073 177.286 177.300 0.098 0.000 1.177 175 P CA 0.767 63.923 63.100 0.094 0.000 0.773 175 P CB 0.268 31.999 31.700 0.051 0.000 0.878 176 N N -1.685 117.088 118.700 0.122 0.000 2.636 176 N HA 0.067 4.806 4.740 -0.001 0.000 0.287 176 N C -0.957 174.628 175.510 0.126 0.000 1.817 176 N CA -0.500 52.616 53.050 0.109 0.000 0.842 176 N CB -0.654 37.895 38.487 0.104 0.000 1.353 176 N HN -0.292 nan 8.380 nan 0.000 0.500 177 V N 0.619 120.613 119.914 0.135 0.000 2.599 177 V HA 0.183 4.303 4.120 -0.001 0.000 0.300 177 V C 0.640 176.823 176.094 0.148 0.000 1.034 177 V CA 0.167 62.562 62.300 0.159 0.000 1.115 177 V CB 0.783 32.668 31.823 0.102 0.000 0.934 177 V HN 0.596 nan 8.190 nan 0.000 0.485 178 S N 3.246 119.056 115.700 0.183 0.000 2.482 178 S HA 0.404 4.874 4.470 -0.001 0.000 0.303 178 S C 0.360 175.084 174.600 0.207 0.000 1.091 178 S CA -0.736 57.566 58.200 0.171 0.000 1.057 178 S CB 1.425 64.727 63.200 0.170 0.000 1.031 178 S HN 0.813 nan 8.310 nan 0.000 0.485 179 E N 2.406 122.710 120.200 0.173 0.000 2.451 179 E HA 0.269 4.618 4.350 -0.001 0.000 0.194 179 E C 0.545 177.239 176.600 0.157 0.000 1.027 179 E CA -0.331 56.179 56.400 0.184 0.000 0.914 179 E CB 0.652 30.442 29.700 0.149 0.000 1.054 179 E HN 0.686 nan 8.360 nan 0.000 0.461 180 A N 1.605 124.514 122.820 0.149 0.000 2.386 180 A HA 0.056 4.376 4.320 -0.001 0.000 0.246 180 A C 0.558 178.225 177.584 0.139 0.000 1.089 180 A CA -0.341 51.773 52.037 0.128 0.000 0.790 180 A CB 0.390 19.461 19.000 0.118 0.000 1.042 180 A HN 0.029 nan 8.150 nan 0.000 0.497 181 E N -0.047 120.220 120.200 0.113 0.000 2.442 181 E HA 0.124 4.473 4.350 -0.001 0.000 0.262 181 E C -0.614 176.059 176.600 0.122 0.000 1.004 181 E CA 0.670 57.136 56.400 0.110 0.000 0.928 181 E CB 0.434 30.182 29.700 0.080 0.000 0.937 181 E HN 0.436 nan 8.360 nan 0.000 0.446 182 I N 4.239 124.888 120.570 0.132 0.000 2.362 182 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 182 I C -2.095 174.042 176.117 0.033 0.000 0.994 182 I CA -2.233 59.134 61.300 0.112 0.000 1.158 182 I CB 1.440 39.548 38.000 0.180 0.000 1.315 182 I HN 0.114 nan 8.210 nan 0.000 0.451 183 P HA 0.005 nan 4.420 nan 0.000 0.265 183 P C 0.251 177.487 177.300 -0.106 0.000 1.193 183 P CA -0.135 62.927 63.100 -0.063 0.000 0.765 183 P CB 0.495 32.142 31.700 -0.087 0.000 0.823 184 D N 2.480 122.859 120.400 -0.034 0.000 2.218 184 D HA -0.175 4.464 4.640 -0.001 0.000 0.204 184 D C 1.434 177.686 176.300 -0.080 0.000 0.976 184 D CA 1.409 55.416 54.000 0.013 0.000 0.853 184 D CB -0.778 40.039 40.800 0.029 0.000 0.939 184 D HN 0.327 nan 8.370 nan 0.000 0.481 185 A N 0.831 123.567 122.820 -0.140 0.000 2.024 185 A HA -0.071 4.249 4.320 -0.001 0.000 0.220 185 A C 2.517 179.915 177.584 -0.310 0.000 1.164 185 A CA 1.194 53.122 52.037 -0.181 0.000 0.643 185 A CB -0.799 18.111 19.000 -0.149 0.000 0.806 185 A HN 0.196 nan 8.150 nan 0.000 0.451 186 V N -1.507 118.107 119.914 -0.500 0.000 2.453 186 V HA -0.238 3.881 4.120 -0.001 0.000 0.252 186 V C 1.672 177.240 176.094 -0.877 0.000 1.068 186 V CA 1.811 63.575 62.300 -0.893 0.000 1.070 186 V CB -0.853 30.120 31.823 -1.415 0.000 0.664 186 V HN 0.616 nan 8.190 nan 0.000 0.461 187 F N -0.029 119.722 119.950 -0.332 0.000 2.641 187 F HA 0.555 5.081 4.527 -0.001 0.000 0.302 187 F C 1.111 176.749 175.800 -0.269 0.000 1.098 187 F CA -0.411 57.421 58.000 -0.280 0.000 1.318 187 F CB -0.655 38.207 39.000 -0.231 0.000 1.035 187 F HN 0.005 nan 8.300 nan 0.000 0.551 188 A N 0.830 123.544 122.820 -0.176 0.000 2.388 188 A HA 0.739 5.059 4.320 -0.001 0.000 0.257 188 A C 0.268 177.571 177.584 -0.468 0.000 1.095 188 A CA 0.092 51.977 52.037 -0.252 0.000 0.791 188 A CB 0.112 18.982 19.000 -0.217 0.000 1.029 188 A HN 0.264 nan 8.150 nan 0.000 0.489 189 A N 1.792 124.228 122.820 -0.640 0.000 2.350 189 A HA 0.860 5.179 4.320 -0.001 0.000 0.318 189 A C -0.167 176.937 177.584 -0.800 0.000 1.132 189 A CA -0.471 50.794 52.037 -1.286 0.000 0.811 189 A CB 1.092 19.135 19.000 -1.594 0.000 1.313 189 A HN 1.146 nan 8.150 nan 0.000 0.454 190 K N -0.109 119.849 120.400 -0.738 0.000 2.533 190 K HA 0.661 4.980 4.320 -0.001 0.000 0.272 190 K C -0.750 175.903 176.600 0.088 0.000 0.985 190 K CA -0.888 55.274 56.287 -0.207 0.000 0.876 190 K CB 1.489 33.936 32.500 -0.088 0.000 1.452 190 K HN 0.594 nan 8.250 nan 0.000 0.439 191 R N 1.322 121.880 120.500 0.097 0.000 2.390 191 R HA 0.319 4.659 4.340 -0.001 0.000 0.291 191 R C -0.967 175.429 176.300 0.161 0.000 1.070 191 R CA -0.341 55.859 56.100 0.167 0.000 1.014 191 R CB 0.416 30.770 30.300 0.090 0.000 1.007 191 R HN 0.631 nan 8.270 nan 0.000 0.466 192 L N 3.727 125.055 121.223 0.175 0.000 2.366 192 L HA 0.365 4.704 4.340 -0.001 0.000 0.266 192 L C -0.198 176.712 176.870 0.067 0.000 1.010 192 L CA -0.479 54.431 54.840 0.117 0.000 0.879 192 L CB 1.577 43.714 42.059 0.131 0.000 1.228 192 L HN 0.754 nan 8.230 nan 0.000 0.439 193 E N 0.907 121.136 120.200 0.048 0.000 2.055 193 E HA 0.609 4.959 4.350 -0.001 0.000 0.274 193 E C -0.374 176.235 176.600 0.015 0.000 0.949 193 E CA 0.062 56.479 56.400 0.028 0.000 0.775 193 E CB 0.459 30.175 29.700 0.027 0.000 1.097 193 E HN 0.752 nan 8.360 nan 0.000 0.404 194 H N 0.000 119.073 119.070 0.004 0.000 2.539 194 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 194 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 194 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496