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 2aaz_1_H DATA FIRST_RESID 13 DATA SEQUENCE RSNPDHEEYQ YLDLIRRIIN VGEVRPDRTG TGTVALFAPP SFRFSLADNT DATA SEQUENCE LPLLTTKRVF LRGVIAELLW FVSGCTDAKM LSSQGVGIWD GNGSKEFLEK DATA SEQUENCE VGLGHRREGD LGPVYGFQWR HFGAEYTDAD GDYKGKGVDQ LQRVIDTIKN DATA SEQUENCE NPTDRRIILS AWNPKDLPLM ALPPCHMFCQ FFVSLPPADS PGSKPKLSCL DATA SEQUENCE MYQRSCDLGL GVPFNIASYA LLTHMIALIT DTEPHEFILQ MGDAHVYRDH DATA SEQUENCE VEPLKTQLER EPRDFPKLKW ARSKEEIGDI DGFKVEDFVV EGYKPWGKID DATA SEQUENCE MKMSA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.305 176.300 0.008 0.000 0.893 13 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 13 R CB 0.000 30.142 30.300 -0.263 0.000 0.687 14 S N 1.923 117.663 115.700 0.065 0.000 2.383 14 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 14 S C 0.825 175.472 174.600 0.078 0.000 1.030 14 S CA 1.819 60.058 58.200 0.065 0.000 1.002 14 S CB -0.033 63.214 63.200 0.078 0.000 0.829 14 S HN 0.567 nan 8.310 nan 0.000 0.467 15 N N 0.666 119.450 118.700 0.139 0.000 2.790 15 N HA 0.387 5.127 4.740 -0.000 0.000 0.256 15 N C -2.005 173.646 175.510 0.236 0.000 1.409 15 N CA -2.082 51.065 53.050 0.162 0.000 0.799 15 N CB 1.681 40.276 38.487 0.181 0.000 1.170 15 N HN 0.115 nan 8.380 nan 0.000 0.507 16 P HA -0.075 nan 4.420 nan 0.000 0.221 16 P C -0.175 177.165 177.300 0.067 0.000 1.145 16 P CA 1.059 64.112 63.100 -0.078 0.000 0.795 16 P CB 0.493 32.121 31.700 -0.120 0.000 0.775 17 D N -2.085 118.384 120.400 0.115 0.000 2.340 17 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 17 D C 0.845 177.234 176.300 0.148 0.000 1.039 17 D CA 0.204 54.264 54.000 0.099 0.000 0.866 17 D CB -0.697 40.128 40.800 0.042 0.000 0.913 17 D HN 0.297 nan 8.370 nan 0.000 0.523 18 H N 2.068 121.239 119.070 0.168 0.000 3.070 18 H HA -0.019 4.537 4.556 -0.000 0.000 0.313 18 H C 0.912 176.264 175.328 0.040 0.000 0.997 18 H CA 0.772 56.842 56.048 0.036 0.000 1.438 18 H CB 0.696 30.407 29.762 -0.084 0.000 1.455 18 H HN 0.097 nan 8.280 nan 0.000 0.575 19 E N 3.169 123.392 120.200 0.039 0.000 2.267 19 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 19 E C 1.640 178.448 176.600 0.347 0.000 0.998 19 E CA 1.095 57.610 56.400 0.192 0.000 0.830 19 E CB 0.174 30.095 29.700 0.367 0.000 0.751 19 E HN 0.737 nan 8.360 nan 0.000 0.491 20 E N -0.005 120.476 120.200 0.468 0.000 2.268 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 20 E C 1.167 177.799 176.600 0.053 0.000 0.995 20 E CA 0.609 57.162 56.400 0.256 0.000 0.836 20 E CB -0.021 29.642 29.700 -0.062 0.000 0.763 20 E HN 0.428 nan 8.360 nan 0.000 0.491 21 Y N 0.735 121.098 120.300 0.105 0.000 2.403 21 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 21 Y C 2.313 178.189 175.900 -0.041 0.000 1.143 21 Y CA 1.067 59.182 58.100 0.025 0.000 1.257 21 Y CB 0.080 38.545 38.460 0.009 0.000 0.984 21 Y HN 0.149 nan 8.280 nan 0.000 0.550 22 Q N -0.977 118.812 119.800 -0.019 0.000 2.050 22 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 22 Q C 1.882 177.633 176.000 -0.415 0.000 0.980 22 Q CA 2.067 57.668 55.803 -0.336 0.000 0.840 22 Q CB -0.458 27.801 28.738 -0.799 0.000 0.898 22 Q HN 0.660 nan 8.270 nan 0.000 0.424 23 Y N 1.113 121.150 120.300 -0.438 0.000 2.163 23 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 23 Y C 1.833 177.780 175.900 0.078 0.000 1.136 23 Y CA 1.354 59.406 58.100 -0.079 0.000 1.147 23 Y CB -0.100 38.413 38.460 0.089 0.000 0.987 23 Y HN -0.011 nan 8.280 nan 0.000 0.509 24 L N -0.088 121.195 121.223 0.100 0.000 2.046 24 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 24 L C 2.086 178.960 176.870 0.007 0.000 1.077 24 L CA 1.509 56.366 54.840 0.029 0.000 0.747 24 L CB -0.661 41.478 42.059 0.133 0.000 0.896 24 L HN 0.204 nan 8.230 nan 0.000 0.432 25 D N 0.070 120.505 120.400 0.059 0.000 2.117 25 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 25 D C 2.061 178.378 176.300 0.029 0.000 0.987 25 D CA 1.041 55.068 54.000 0.044 0.000 0.829 25 D CB -0.148 40.682 40.800 0.050 0.000 0.961 25 D HN 0.117 nan 8.370 nan 0.000 0.460 26 L N 0.744 122.000 121.223 0.054 0.000 2.046 26 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 26 L C 2.089 178.956 176.870 -0.004 0.000 1.077 26 L CA 1.288 56.176 54.840 0.080 0.000 0.747 26 L CB -0.487 41.725 42.059 0.254 0.000 0.896 26 L HN 0.001 nan 8.230 nan 0.000 0.432 27 I N -0.704 119.812 120.570 -0.090 0.000 2.226 27 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 27 I C 2.745 178.835 176.117 -0.044 0.000 1.100 27 I CA 1.488 62.723 61.300 -0.109 0.000 1.374 27 I CB -0.352 37.524 38.000 -0.207 0.000 1.057 27 I HN 0.320 nan 8.210 nan 0.000 0.413 28 R N 1.050 121.532 120.500 -0.031 0.000 2.091 28 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 28 R C 2.524 178.822 176.300 -0.003 0.000 1.136 28 R CA 1.646 57.740 56.100 -0.010 0.000 0.959 28 R CB -0.241 30.058 30.300 -0.002 0.000 0.856 28 R HN 0.226 nan 8.270 nan 0.000 0.437 29 R N 0.474 120.974 120.500 0.001 0.000 2.081 29 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 29 R C 2.256 178.559 176.300 0.006 0.000 1.131 29 R CA 1.766 57.870 56.100 0.006 0.000 0.960 29 R CB -0.283 30.026 30.300 0.014 0.000 0.856 29 R HN 0.297 nan 8.270 nan 0.000 0.436 30 I N 0.597 121.168 120.570 0.003 0.000 2.226 30 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 30 I C 2.251 178.373 176.117 0.008 0.000 1.100 30 I CA 1.311 62.614 61.300 0.006 0.000 1.374 30 I CB -0.207 37.793 38.000 0.000 0.000 1.057 30 I HN 0.229 nan 8.210 nan 0.000 0.413 31 I N 0.663 121.237 120.570 0.006 0.000 2.226 31 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 31 I C 2.085 178.206 176.117 0.008 0.000 1.100 31 I CA 1.728 63.034 61.300 0.010 0.000 1.374 31 I CB -0.538 37.468 38.000 0.010 0.000 1.057 31 I HN 0.315 nan 8.210 nan 0.000 0.413 32 N N 0.211 118.914 118.700 0.005 0.000 2.092 32 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 32 N C 1.448 176.961 175.510 0.005 0.000 1.040 32 N CA 1.643 54.696 53.050 0.004 0.000 0.845 32 N CB 0.152 38.640 38.487 0.002 0.000 1.017 32 N HN 0.244 nan 8.380 nan 0.000 0.426 33 V N -2.508 117.410 119.914 0.007 0.000 3.380 33 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 33 V C 0.796 176.896 176.094 0.011 0.000 1.434 33 V CA -0.566 61.739 62.300 0.008 0.000 1.075 33 V CB -0.025 31.804 31.823 0.009 0.000 0.954 33 V HN 0.073 nan 8.190 nan 0.000 0.444 34 G N 0.910 109.717 108.800 0.012 0.000 2.614 34 G HA2 0.300 4.260 3.960 -0.000 0.000 0.239 34 G HA3 0.300 4.260 3.960 -0.000 0.000 0.239 34 G C -0.308 174.599 174.900 0.012 0.000 1.240 34 G CA -0.123 44.986 45.100 0.015 0.000 0.842 34 G HN 0.618 nan 8.290 nan 0.000 0.584 35 E N 0.153 120.360 120.200 0.013 0.000 2.227 35 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 35 E C -0.368 176.228 176.600 -0.006 0.000 1.015 35 E CA -0.714 55.688 56.400 0.004 0.000 0.823 35 E CB 1.203 30.907 29.700 0.006 0.000 1.081 35 E HN 0.136 nan 8.360 nan 0.000 0.396 36 V N 5.714 125.623 119.914 -0.008 0.000 2.470 36 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 36 V C 0.241 176.320 176.094 -0.024 0.000 1.040 36 V CA 0.296 62.587 62.300 -0.016 0.000 1.008 36 V CB 0.365 32.183 31.823 -0.009 0.000 0.990 36 V HN 0.695 nan 8.190 nan 0.000 0.477 37 R N 4.692 125.168 120.500 -0.040 0.000 2.771 37 R HA 0.577 4.917 4.340 -0.000 0.000 0.274 37 R C -2.903 173.364 176.300 -0.055 0.000 0.987 37 R CA -1.796 54.275 56.100 -0.048 0.000 0.908 37 R CB 2.022 32.286 30.300 -0.061 0.000 1.213 37 R HN 0.386 nan 8.270 nan 0.000 0.468 38 P HA 0.205 nan 4.420 nan 0.000 0.278 38 P C -1.350 175.921 177.300 -0.048 0.000 1.258 38 P CA -0.315 62.766 63.100 -0.031 0.000 0.811 38 P CB 0.696 32.386 31.700 -0.017 0.000 1.063 39 D N -1.139 119.244 120.400 -0.028 0.000 2.665 39 D HA 0.135 4.775 4.640 -0.000 0.000 0.287 39 D C 0.604 176.917 176.300 0.022 0.000 1.266 39 D CA -0.746 53.235 54.000 -0.031 0.000 0.830 39 D CB 0.949 41.695 40.800 -0.089 0.000 1.356 39 D HN 0.217 nan 8.370 nan 0.000 0.437 40 R N -0.330 120.194 120.500 0.040 0.000 2.119 40 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 40 R C 1.940 178.296 176.300 0.095 0.000 1.146 40 R CA 2.926 59.070 56.100 0.073 0.000 0.962 40 R CB -0.726 29.634 30.300 0.101 0.000 0.863 40 R HN 0.683 nan 8.270 nan 0.000 0.442 41 T N -3.634 110.992 114.554 0.120 0.000 2.915 41 T HA 0.068 4.418 4.350 -0.000 0.000 0.269 41 T C 1.528 176.279 174.700 0.085 0.000 1.071 41 T CA 1.233 63.403 62.100 0.116 0.000 1.132 41 T CB -0.030 68.913 68.868 0.125 0.000 0.878 41 T HN 0.541 nan 8.240 nan 0.000 0.479 42 G N 0.526 109.373 108.800 0.078 0.000 2.195 42 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 42 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 42 G C 1.128 176.062 174.900 0.057 0.000 0.984 42 G CA 1.007 46.140 45.100 0.054 0.000 0.633 42 G HN 1.060 nan 8.290 nan 0.000 0.525 43 T N -1.207 113.399 114.554 0.088 0.000 3.035 43 T HA 0.476 4.826 4.350 -0.000 0.000 0.259 43 T C 1.860 176.615 174.700 0.091 0.000 1.078 43 T CA 1.587 63.740 62.100 0.089 0.000 1.132 43 T CB 0.301 69.228 68.868 0.098 0.000 0.900 43 T HN 2.418 nan 8.240 nan 0.000 0.480 44 G N 0.583 109.432 108.800 0.082 0.000 2.705 44 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 44 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 44 G C -0.301 174.566 174.900 -0.054 0.000 1.285 44 G CA -0.209 44.893 45.100 0.005 0.000 0.800 44 G HN 1.434 nan 8.290 nan 0.000 0.611 45 T N -3.056 111.415 114.554 -0.138 0.000 2.787 45 T HA 0.842 5.192 4.350 -0.000 0.000 0.297 45 T C -0.816 173.826 174.700 -0.096 0.000 1.221 45 T CA -0.046 61.934 62.100 -0.199 0.000 1.006 45 T CB 1.981 70.596 68.868 -0.422 0.000 1.328 45 T HN 2.227 nan 8.240 nan 0.000 0.509 46 V N 0.394 120.273 119.914 -0.057 0.000 2.540 46 V HA 0.892 5.012 4.120 -0.000 0.000 0.302 46 V C -0.532 175.567 176.094 0.008 0.000 1.035 46 V CA -0.050 62.240 62.300 -0.017 0.000 0.873 46 V CB 0.674 32.498 31.823 0.001 0.000 0.992 46 V HN 1.591 nan 8.190 nan 0.000 0.428 47 A N 6.415 129.246 122.820 0.018 0.000 2.594 47 A HA 0.947 5.267 4.320 -0.000 0.000 0.291 47 A C -1.802 175.816 177.584 0.057 0.000 1.105 47 A CA -0.728 51.341 52.037 0.054 0.000 0.694 47 A CB 1.899 20.946 19.000 0.078 0.000 1.291 47 A HN 0.890 nan 8.150 nan 0.000 0.410 48 L N 0.485 121.752 121.223 0.074 0.000 2.401 48 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 48 L C -1.293 175.663 176.870 0.143 0.000 0.991 48 L CA -0.474 54.416 54.840 0.084 0.000 0.818 48 L CB 2.176 44.257 42.059 0.037 0.000 1.321 48 L HN 0.762 nan 8.230 nan 0.000 0.413 49 F N 2.858 122.805 119.950 -0.005 0.000 2.421 49 F HA 0.617 5.144 4.527 -0.000 0.000 0.337 49 F C 0.805 176.600 175.800 -0.010 0.000 1.105 49 F CA -0.293 57.706 58.000 -0.003 0.000 1.049 49 F CB 1.510 40.515 39.000 0.009 0.000 1.139 49 F HN 0.673 nan 8.300 nan 0.000 0.479 50 A N 4.778 127.108 122.820 -0.816 0.000 2.560 50 A HA -0.154 4.166 4.320 -0.000 0.000 0.299 50 A C -2.376 175.018 177.584 -0.317 0.000 1.484 50 A CA 0.386 52.012 52.037 -0.686 0.000 0.749 50 A CB -2.639 15.827 19.000 -0.890 0.000 1.072 50 A HN 0.550 nan 8.150 nan 0.000 0.426 51 P HA 0.429 nan 4.420 nan 0.000 0.274 51 P C -2.514 174.698 177.300 -0.146 0.000 1.256 51 P CA -1.397 61.619 63.100 -0.141 0.000 0.795 51 P CB -0.290 31.345 31.700 -0.109 0.000 1.038 52 P HA -0.018 nan 4.420 nan 0.000 0.266 52 P C 0.341 177.589 177.300 -0.087 0.000 1.193 52 P CA 0.424 63.487 63.100 -0.061 0.000 0.770 52 P CB 0.066 31.762 31.700 -0.007 0.000 0.836 53 S N 2.175 117.812 115.700 -0.105 0.000 2.600 53 S HA 0.370 4.840 4.470 -0.000 0.000 0.265 53 S C -0.184 174.427 174.600 0.018 0.000 1.325 53 S CA -0.420 57.687 58.200 -0.155 0.000 1.002 53 S CB 0.037 63.139 63.200 -0.165 0.000 0.921 53 S HN 0.114 nan 8.310 nan 0.000 0.554 54 F N 0.869 120.684 119.950 -0.224 0.000 2.397 54 F HA 0.563 5.090 4.527 -0.000 0.000 0.331 54 F C 1.036 176.549 175.800 -0.478 0.000 1.090 54 F CA -1.319 56.481 58.000 -0.334 0.000 1.065 54 F CB 1.264 40.134 39.000 -0.218 0.000 1.184 54 F HN 0.570 nan 8.300 nan 0.000 0.499 55 R N 2.500 122.729 120.500 -0.452 0.000 2.532 55 R HA 0.589 4.929 4.340 -0.000 0.000 0.297 55 R C -1.900 174.056 176.300 -0.573 0.000 0.984 55 R CA -0.652 55.211 56.100 -0.394 0.000 0.884 55 R CB 1.953 32.117 30.300 -0.227 0.000 1.182 55 R HN 0.344 nan 8.270 nan 0.000 0.442 56 F N 0.286 120.251 119.950 0.025 0.000 2.529 56 F HA 0.297 4.824 4.527 0.000 0.000 0.320 56 F C 0.559 176.386 175.800 0.045 0.000 1.118 56 F CA -0.767 57.284 58.000 0.086 0.000 0.915 56 F CB 2.335 41.432 39.000 0.161 0.000 1.161 56 F HN 0.324 nan 8.300 nan 0.000 0.445 57 S N 3.390 119.206 115.700 0.194 0.000 2.528 57 S HA 0.436 4.906 4.470 -0.000 0.000 0.277 57 S C 0.370 175.037 174.600 0.111 0.000 1.297 57 S CA -0.423 57.819 58.200 0.072 0.000 1.052 57 S CB 0.354 63.584 63.200 0.049 0.000 0.917 57 S HN 0.704 nan 8.310 nan 0.000 0.492 58 L N 3.722 124.980 121.223 0.059 0.000 2.857 58 L HA 0.383 4.723 4.340 -0.000 0.000 0.249 58 L C 1.114 178.050 176.870 0.111 0.000 1.172 58 L CA -0.419 54.467 54.840 0.077 0.000 0.980 58 L CB -0.437 41.587 42.059 -0.059 0.000 1.299 58 L HN 0.692 nan 8.230 nan 0.000 0.535 59 A N -0.200 122.682 122.820 0.103 0.000 2.366 59 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 59 A C 0.534 178.189 177.584 0.119 0.000 1.084 59 A CA -0.042 52.072 52.037 0.129 0.000 0.794 59 A CB 0.060 19.140 19.000 0.134 0.000 1.034 59 A HN 0.523 nan 8.150 nan 0.000 0.491 60 D N 0.150 120.615 120.400 0.109 0.000 2.723 60 D HA -0.212 4.428 4.640 -0.000 0.000 0.236 60 D C 0.147 176.490 176.300 0.072 0.000 1.138 60 D CA 1.442 55.491 54.000 0.081 0.000 0.676 60 D CB -1.683 39.157 40.800 0.068 0.000 1.069 60 D HN 0.826 nan 8.370 nan 0.000 0.430 61 N N -2.099 116.662 118.700 0.103 0.000 2.714 61 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 61 N C -0.515 174.996 175.510 0.002 0.000 1.117 61 N CA 1.530 54.610 53.050 0.050 0.000 0.719 61 N CB -1.288 37.165 38.487 -0.056 0.000 1.081 61 N HN 0.317 nan 8.380 nan 0.000 0.557 62 T N 0.810 115.422 114.554 0.097 0.000 2.901 62 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 62 T C 0.183 174.906 174.700 0.038 0.000 1.012 62 T CA -0.273 61.867 62.100 0.067 0.000 1.135 62 T CB 1.204 70.144 68.868 0.119 0.000 0.936 62 T HN 0.217 nan 8.240 nan 0.000 0.539 63 L N 6.809 127.965 121.223 -0.110 0.000 2.342 63 L HA 0.447 4.787 4.340 -0.000 0.000 0.276 63 L C -2.347 174.211 176.870 -0.519 0.000 0.997 63 L CA -2.349 52.344 54.840 -0.244 0.000 0.838 63 L CB 1.538 43.410 42.059 -0.311 0.000 1.224 63 L HN 0.291 nan 8.230 nan 0.000 0.416 64 P HA 0.051 nan 4.420 nan 0.000 0.235 64 P C -0.649 175.975 177.300 -1.127 0.000 1.765 64 P CA -0.201 61.928 63.100 -1.618 0.000 1.034 64 P CB 0.110 31.038 31.700 -1.287 0.000 1.984 65 L N 3.357 124.116 121.223 -0.773 0.000 2.261 65 L HA 0.215 4.555 4.340 -0.000 0.000 0.289 65 L C 0.240 177.073 176.870 -0.062 0.000 1.059 65 L CA -0.718 53.855 54.840 -0.446 0.000 0.816 65 L CB 0.235 41.945 42.059 -0.581 0.000 1.191 65 L HN 0.091 nan 8.230 nan 0.000 0.431 66 L N 4.441 125.646 121.223 -0.030 0.000 2.593 66 L HA 0.001 4.341 4.340 -0.000 0.000 0.287 66 L C 1.353 178.405 176.870 0.304 0.000 1.243 66 L CA 0.727 55.665 54.840 0.163 0.000 0.890 66 L CB 0.143 42.151 42.059 -0.084 0.000 1.134 66 L HN 0.836 nan 8.230 nan 0.000 0.502 67 T N -4.343 110.377 114.554 0.277 0.000 2.990 67 T HA -0.045 4.305 4.350 -0.000 0.000 0.250 67 T C 1.421 176.254 174.700 0.222 0.000 1.041 67 T CA 0.376 62.605 62.100 0.214 0.000 1.010 67 T CB -0.080 68.866 68.868 0.130 0.000 1.003 67 T HN 0.727 nan 8.240 nan 0.000 0.499 68 T N 0.437 115.098 114.554 0.179 0.000 3.163 68 T HA 0.168 4.518 4.350 -0.000 0.000 0.260 68 T C 0.399 175.198 174.700 0.165 0.000 1.156 68 T CA 0.046 62.254 62.100 0.180 0.000 1.072 68 T CB -0.626 68.260 68.868 0.029 0.000 0.937 68 T HN 0.835 nan 8.240 nan 0.000 0.528 69 K N -0.321 120.182 120.400 0.171 0.000 2.597 69 K HA 0.440 4.760 4.320 -0.000 0.000 0.282 69 K C -1.334 175.350 176.600 0.140 0.000 0.975 69 K CA -1.204 55.168 56.287 0.142 0.000 0.867 69 K CB 1.471 34.035 32.500 0.107 0.000 1.465 69 K HN -0.047 nan 8.250 nan 0.000 0.417 70 R N 2.135 122.701 120.500 0.111 0.000 2.316 70 R HA 0.242 4.582 4.340 -0.000 0.000 0.314 70 R C -0.972 175.435 176.300 0.178 0.000 1.069 70 R CA -0.397 55.778 56.100 0.126 0.000 0.959 70 R CB 0.717 31.057 30.300 0.067 0.000 0.987 70 R HN 0.450 nan 8.270 nan 0.000 0.446 71 V N 6.611 126.675 119.914 0.251 0.000 2.427 71 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 71 V C 0.195 176.371 176.094 0.136 0.000 1.034 71 V CA -0.564 61.818 62.300 0.136 0.000 0.893 71 V CB 1.401 33.205 31.823 -0.031 0.000 0.982 71 V HN 0.739 nan 8.190 nan 0.000 0.452 72 F N 5.023 124.943 119.950 -0.051 0.000 2.670 72 F HA 0.049 4.576 4.527 -0.000 0.000 0.345 72 F C 1.349 176.987 175.800 -0.270 0.000 1.303 72 F CA -0.463 57.498 58.000 -0.064 0.000 1.172 72 F CB 0.299 39.370 39.000 0.118 0.000 1.602 72 F HN 0.605 nan 8.300 nan 0.000 0.679 73 L N 4.074 125.198 121.223 -0.165 0.000 2.013 73 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 73 L C 2.584 179.144 176.870 -0.517 0.000 1.073 73 L CA 2.041 56.642 54.840 -0.399 0.000 0.753 73 L CB -0.703 41.172 42.059 -0.306 0.000 0.890 73 L HN 0.584 nan 8.230 nan 0.000 0.432 74 R N -0.813 119.411 120.500 -0.460 0.000 2.127 74 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 74 R C 2.154 177.948 176.300 -0.843 0.000 1.134 74 R CA 1.395 57.184 56.100 -0.519 0.000 0.975 74 R CB -0.734 29.420 30.300 -0.244 0.000 0.865 74 R HN 0.581 nan 8.270 nan 0.000 0.447 75 G N -0.311 107.552 108.800 -1.562 0.000 2.408 75 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 75 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 75 G C 1.347 175.932 174.900 -0.525 0.000 1.150 75 G CA 0.733 45.133 45.100 -1.166 0.000 0.776 75 G HN 0.210 nan 8.290 nan 0.000 0.542 76 V N 1.306 120.817 119.914 -0.672 0.000 2.261 76 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 76 V C 2.790 178.610 176.094 -0.456 0.000 1.047 76 V CA 1.609 63.569 62.300 -0.566 0.000 1.015 76 V CB -0.466 30.903 31.823 -0.756 0.000 0.642 76 V HN 0.382 nan 8.190 nan 0.000 0.446 77 I N 0.580 120.823 120.570 -0.545 0.000 2.163 77 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 77 I C 2.725 178.578 176.117 -0.441 0.000 1.085 77 I CA 1.680 62.607 61.300 -0.622 0.000 1.347 77 I CB -0.722 36.811 38.000 -0.777 0.000 1.044 77 I HN 0.300 nan 8.210 nan 0.000 0.408 78 A N 0.365 122.962 122.820 -0.372 0.000 1.883 78 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 78 A C 2.353 179.807 177.584 -0.217 0.000 1.186 78 A CA 2.151 54.038 52.037 -0.251 0.000 0.624 78 A CB -0.788 18.061 19.000 -0.253 0.000 0.822 78 A HN 0.538 nan 8.150 nan 0.000 0.444 79 E N -0.668 119.362 120.200 -0.283 0.000 2.085 79 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 79 E C 1.923 178.207 176.600 -0.527 0.000 0.994 79 E CA 1.463 57.655 56.400 -0.347 0.000 0.801 79 E CB -0.207 29.320 29.700 -0.287 0.000 0.743 79 E HN 0.440 nan 8.360 nan 0.000 0.453 80 L N 1.046 122.043 121.223 -0.377 0.000 2.017 80 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 80 L C 2.222 179.089 176.870 -0.004 0.000 1.073 80 L CA 1.611 56.340 54.840 -0.185 0.000 0.745 80 L CB -0.511 41.468 42.059 -0.133 0.000 0.894 80 L HN 0.229 nan 8.230 nan 0.000 0.432 81 L N -2.073 119.141 121.223 -0.015 0.000 2.191 81 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 81 L C 2.345 179.321 176.870 0.177 0.000 1.103 81 L CA 1.272 56.174 54.840 0.104 0.000 0.769 81 L CB -0.735 41.383 42.059 0.098 0.000 0.908 81 L HN 0.532 nan 8.230 nan 0.000 0.438 82 W N 0.751 121.991 121.300 -0.099 0.000 2.407 82 W HA -0.174 4.486 4.660 -0.000 0.000 0.305 82 W C 2.244 178.788 176.519 0.040 0.000 1.196 82 W CA 1.080 58.386 57.345 -0.065 0.000 1.311 82 W CB -0.341 29.016 29.460 -0.172 0.000 1.135 82 W HN -0.040 nan 8.180 nan 0.000 0.514 83 F N 0.596 120.536 119.950 -0.016 0.000 2.069 83 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 83 F C 2.470 178.199 175.800 -0.118 0.000 1.113 83 F CA 1.683 59.474 58.000 -0.347 0.000 1.214 83 F CB -1.625 37.061 39.000 -0.522 0.000 0.978 83 F HN -0.294 nan 8.300 nan 0.000 0.474 84 V N 0.382 120.493 119.914 0.329 0.000 2.324 84 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 84 V C 2.446 178.659 176.094 0.198 0.000 1.060 84 V CA 2.170 64.664 62.300 0.323 0.000 1.042 84 V CB -1.352 30.627 31.823 0.261 0.000 0.650 84 V HN 0.530 nan 8.190 nan 0.000 0.450 85 S N 0.004 115.791 115.700 0.146 0.000 2.507 85 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 85 S C 1.765 176.425 174.600 0.100 0.000 0.988 85 S CA 1.079 59.353 58.200 0.123 0.000 0.944 85 S CB -0.037 63.241 63.200 0.130 0.000 0.762 85 S HN 1.323 nan 8.310 nan 0.000 0.526 86 G N 0.057 108.882 108.800 0.043 0.000 2.179 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 86 G C 0.331 175.252 174.900 0.036 0.000 0.977 86 G CA 0.021 45.157 45.100 0.060 0.000 0.641 86 G HN 0.909 nan 8.290 nan 0.000 0.533 87 C N 1.657 120.881 119.300 -0.126 0.000 2.644 87 C HA 0.664 5.124 4.460 -0.000 0.000 0.417 87 C C 1.943 176.638 174.990 -0.490 0.000 1.304 87 C CA 1.244 60.167 59.018 -0.159 0.000 2.035 87 C CB 0.486 28.197 27.740 -0.049 0.000 2.673 87 C HN 0.983 nan 8.230 nan 0.000 0.602 88 T N -0.340 114.143 114.554 -0.119 0.000 3.170 88 T HA 0.184 4.534 4.350 -0.000 0.000 0.288 88 T C -0.367 174.478 174.700 0.242 0.000 0.992 88 T CA -0.152 61.880 62.100 -0.114 0.000 0.909 88 T CB -0.261 68.565 68.868 -0.070 0.000 1.133 88 T HN 0.728 nan 8.240 nan 0.000 0.530 89 D N 1.513 122.151 120.400 0.397 0.000 2.359 89 D HA 0.594 5.234 4.640 -0.000 0.000 0.230 89 D C 1.254 177.816 176.300 0.437 0.000 1.118 89 D CA -0.399 53.818 54.000 0.361 0.000 0.844 89 D CB 1.524 42.478 40.800 0.257 0.000 1.059 89 D HN 0.193 nan 8.370 nan 0.000 0.493 90 A N 5.109 128.088 122.820 0.265 0.000 2.125 90 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 90 A C 1.897 179.464 177.584 -0.029 0.000 1.156 90 A CA 0.877 52.929 52.037 0.026 0.000 0.671 90 A CB -0.182 18.866 19.000 0.081 0.000 0.794 90 A HN 0.451 nan 8.150 nan 0.000 0.459 91 K N -0.510 119.922 120.400 0.053 0.000 2.283 91 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 91 K C 1.513 178.120 176.600 0.012 0.000 1.048 91 K CA 0.772 57.078 56.287 0.032 0.000 0.948 91 K CB -0.342 32.192 32.500 0.057 0.000 0.742 91 K HN 0.439 nan 8.250 nan 0.000 0.458 92 M N 0.114 119.733 119.600 0.033 0.000 2.476 92 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 92 M C 1.973 178.208 176.300 -0.108 0.000 1.079 92 M CA 1.063 56.383 55.300 0.032 0.000 1.104 92 M CB -0.605 32.115 32.600 0.200 0.000 1.409 92 M HN 0.052 nan 8.290 nan 0.000 0.467 93 L N -0.745 120.324 121.223 -0.256 0.000 2.269 93 L HA -0.033 4.307 4.340 -0.000 0.000 0.200 93 L C 2.530 179.322 176.870 -0.129 0.000 1.069 93 L CA 0.882 55.547 54.840 -0.291 0.000 0.804 93 L CB -0.617 41.140 42.059 -0.503 0.000 0.987 93 L HN 0.300 nan 8.230 nan 0.000 0.468 94 S N -0.346 115.301 115.700 -0.088 0.000 2.419 94 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 94 S C 2.084 176.678 174.600 -0.011 0.000 1.016 94 S CA 1.160 59.341 58.200 -0.031 0.000 0.974 94 S CB -0.603 62.589 63.200 -0.014 0.000 0.786 94 S HN 0.501 nan 8.310 nan 0.000 0.492 95 S N 2.322 118.015 115.700 -0.012 0.000 2.447 95 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 95 S C 1.703 176.307 174.600 0.007 0.000 1.006 95 S CA 0.666 58.870 58.200 0.005 0.000 0.957 95 S CB -0.712 62.497 63.200 0.014 0.000 0.773 95 S HN 0.893 nan 8.310 nan 0.000 0.507 96 Q N 0.297 120.096 119.800 -0.003 0.000 2.189 96 Q HA 0.522 4.862 4.340 -0.000 0.000 0.221 96 Q C 0.926 176.944 176.000 0.030 0.000 0.848 96 Q CA 0.024 55.832 55.803 0.008 0.000 1.007 96 Q CB -0.147 28.587 28.738 -0.008 0.000 1.116 96 Q HN 0.536 nan 8.270 nan 0.000 0.481 97 G N 0.359 109.181 108.800 0.037 0.000 2.147 97 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 97 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 97 G C -0.199 174.791 174.900 0.150 0.000 1.005 97 G CA 0.176 45.322 45.100 0.076 0.000 0.713 97 G HN 0.305 nan 8.290 nan 0.000 0.515 98 V N 0.119 120.088 119.914 0.091 0.000 2.376 98 V HA 0.694 4.814 4.120 -0.000 0.000 0.287 98 V C 1.037 177.152 176.094 0.034 0.000 1.015 98 V CA 0.261 62.639 62.300 0.130 0.000 0.834 98 V CB 1.407 33.210 31.823 -0.033 0.000 1.001 98 V HN 0.666 nan 8.190 nan 0.000 0.428 99 G N 3.535 112.368 108.800 0.055 0.000 3.605 99 G HA2 0.142 4.102 3.960 -0.000 0.000 0.277 99 G HA3 0.142 4.102 3.960 -0.000 0.000 0.277 99 G C 1.083 175.942 174.900 -0.069 0.000 1.093 99 G CA 0.139 45.231 45.100 -0.013 0.000 0.821 99 G HN 0.840 nan 8.290 nan 0.000 0.532 100 I N -4.340 116.160 120.570 -0.117 0.000 2.423 100 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 100 I C 1.734 177.584 176.117 -0.445 0.000 1.151 100 I CA 0.849 61.959 61.300 -0.317 0.000 1.421 100 I CB -0.057 37.676 38.000 -0.446 0.000 1.079 100 I HN 0.203 nan 8.210 nan 0.000 0.431 101 W N 1.423 122.631 121.300 -0.153 0.000 3.239 101 W HA 0.170 4.830 4.660 -0.000 0.000 0.348 101 W C 1.478 177.939 176.519 -0.097 0.000 1.183 101 W CA -0.468 56.808 57.345 -0.115 0.000 1.819 101 W CB 0.185 29.566 29.460 -0.131 0.000 1.091 101 W HN 0.049 nan 8.180 nan 0.000 0.629 102 D N -0.302 120.129 120.400 0.051 0.000 2.178 102 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 102 D C 2.371 178.678 176.300 0.011 0.000 0.980 102 D CA 1.687 55.707 54.000 0.034 0.000 0.842 102 D CB -0.764 40.034 40.800 -0.002 0.000 0.948 102 D HN 0.242 nan 8.370 nan 0.000 0.472 103 G N 0.609 109.374 108.800 -0.058 0.000 2.421 103 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 103 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 103 G C 1.455 176.235 174.900 -0.200 0.000 1.171 103 G CA 0.507 45.537 45.100 -0.116 0.000 0.775 103 G HN 0.275 nan 8.290 nan 0.000 0.543 104 N N 0.125 118.699 118.700 -0.210 0.000 2.412 104 N HA 0.171 4.911 4.740 -0.000 0.000 0.184 104 N C 1.834 177.390 175.510 0.077 0.000 1.101 104 N CA 0.587 53.388 53.050 -0.415 0.000 0.881 104 N CB 0.386 38.748 38.487 -0.207 0.000 0.969 104 N HN 0.295 nan 8.380 nan 0.000 0.459 105 G N -0.245 108.642 108.800 0.146 0.000 3.126 105 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.224 105 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.224 105 G C 0.255 175.243 174.900 0.147 0.000 1.142 105 G CA -0.304 44.900 45.100 0.174 0.000 0.759 105 G HN 0.299 nan 8.290 nan 0.000 0.550 106 S N -0.001 115.784 115.700 0.143 0.000 2.568 106 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 106 S C 1.282 175.964 174.600 0.136 0.000 1.338 106 S CA -0.157 58.116 58.200 0.122 0.000 1.045 106 S CB 1.927 65.193 63.200 0.109 0.000 0.873 106 S HN 0.049 nan 8.310 nan 0.000 0.516 107 K N 1.326 121.777 120.400 0.086 0.000 2.160 107 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 107 K C 2.056 178.694 176.600 0.064 0.000 1.047 107 K CA 2.027 58.350 56.287 0.060 0.000 0.930 107 K CB -0.380 32.144 32.500 0.040 0.000 0.720 107 K HN 0.859 nan 8.250 nan 0.000 0.450 108 E N -1.194 119.057 120.200 0.084 0.000 2.072 108 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 108 E C 1.828 178.487 176.600 0.098 0.000 0.985 108 E CA 1.121 57.569 56.400 0.079 0.000 0.801 108 E CB -0.199 29.552 29.700 0.084 0.000 0.750 108 E HN 0.372 nan 8.360 nan 0.000 0.452 109 F N 1.194 121.155 119.950 0.018 0.000 2.128 109 F HA -0.068 4.459 4.527 -0.000 0.000 0.295 109 F C 2.019 177.828 175.800 0.016 0.000 1.100 109 F CA 1.000 59.014 58.000 0.024 0.000 1.260 109 F CB -0.163 38.862 39.000 0.041 0.000 1.009 109 F HN -0.028 nan 8.300 nan 0.000 0.476 110 L N 0.195 121.479 121.223 0.102 0.000 2.013 110 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 110 L C 2.380 179.179 176.870 -0.119 0.000 1.073 110 L CA 1.963 56.794 54.840 -0.014 0.000 0.753 110 L CB -0.872 41.203 42.059 0.026 0.000 0.890 110 L HN 0.192 nan 8.230 nan 0.000 0.432 111 E N -0.094 120.059 120.200 -0.078 0.000 2.153 111 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 111 E C 2.148 178.679 176.600 -0.115 0.000 0.988 111 E CA 0.990 57.344 56.400 -0.076 0.000 0.811 111 E CB -0.051 29.627 29.700 -0.037 0.000 0.746 111 E HN 0.358 nan 8.360 nan 0.000 0.466 112 K N 1.243 121.536 120.400 -0.178 0.000 2.097 112 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 112 K C 1.726 178.161 176.600 -0.275 0.000 1.049 112 K CA 1.441 57.594 56.287 -0.223 0.000 0.933 112 K CB 0.179 32.508 32.500 -0.284 0.000 0.717 112 K HN 0.124 nan 8.250 nan 0.000 0.442 113 V N -2.359 117.331 119.914 -0.373 0.000 3.331 113 V HA 0.382 4.502 4.120 -0.000 0.000 0.332 113 V C 0.632 176.638 176.094 -0.148 0.000 1.341 113 V CA 0.146 62.274 62.300 -0.287 0.000 1.218 113 V CB -0.324 31.277 31.823 -0.371 0.000 1.152 113 V HN 0.390 nan 8.190 nan 0.000 0.445 114 G N 1.217 109.950 108.800 -0.112 0.000 2.147 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 114 G C 0.065 174.956 174.900 -0.015 0.000 1.005 114 G CA 0.486 45.558 45.100 -0.046 0.000 0.713 114 G HN 0.641 nan 8.290 nan 0.000 0.515 115 L N 0.508 121.684 121.223 -0.078 0.000 3.141 115 L HA 0.407 4.747 4.340 -0.000 0.000 0.263 115 L C 2.097 178.819 176.870 -0.248 0.000 1.312 115 L CA 0.168 54.906 54.840 -0.170 0.000 1.012 115 L CB 0.367 42.324 42.059 -0.170 0.000 1.408 115 L HN 0.196 nan 8.230 nan 0.000 0.559 116 G N -0.471 108.269 108.800 -0.100 0.000 2.509 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 116 G C 1.211 176.080 174.900 -0.053 0.000 1.124 116 G CA 0.762 45.825 45.100 -0.061 0.000 0.776 116 G HN 0.755 nan 8.290 nan 0.000 0.547 117 H N -1.146 117.925 119.070 0.003 0.000 2.556 117 H HA 0.336 4.892 4.556 -0.000 0.000 0.268 117 H C 1.174 176.511 175.328 0.016 0.000 0.996 117 H CA -0.162 55.889 56.048 0.006 0.000 1.157 117 H CB 0.101 29.864 29.762 0.002 0.000 1.355 117 H HN 0.079 nan 8.280 nan 0.000 0.597 118 R N 1.823 122.114 120.500 -0.348 0.000 2.486 118 R HA 0.287 4.627 4.340 -0.000 0.000 0.286 118 R C 0.107 176.374 176.300 -0.056 0.000 0.999 118 R CA -0.907 55.086 56.100 -0.179 0.000 0.993 118 R CB 1.557 31.717 30.300 -0.232 0.000 1.084 118 R HN 0.484 nan 8.270 nan 0.000 0.487 119 R N 0.573 121.071 120.500 -0.004 0.000 2.615 119 R HA 0.114 4.454 4.340 -0.000 0.000 0.270 119 R C -0.156 176.160 176.300 0.026 0.000 1.081 119 R CA -0.520 55.590 56.100 0.016 0.000 1.154 119 R CB 0.641 30.958 30.300 0.028 0.000 1.063 119 R HN 0.526 nan 8.270 nan 0.000 0.519 120 E N 0.389 120.609 120.200 0.034 0.000 2.529 120 E HA 0.021 4.371 4.350 -0.000 0.000 0.259 120 E C 0.519 177.157 176.600 0.064 0.000 0.966 120 E CA 1.415 57.845 56.400 0.050 0.000 0.937 120 E CB 0.172 29.900 29.700 0.047 0.000 0.923 120 E HN 0.844 nan 8.360 nan 0.000 0.468 121 G N 4.231 113.080 108.800 0.082 0.000 2.234 121 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 121 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 121 G C 0.090 175.060 174.900 0.117 0.000 0.997 121 G CA 0.149 45.309 45.100 0.101 0.000 0.623 121 G HN 0.685 nan 8.290 nan 0.000 0.514 122 D N 1.392 121.849 120.400 0.095 0.000 2.435 122 D HA 0.421 5.061 4.640 -0.000 0.000 0.230 122 D C 1.879 178.219 176.300 0.067 0.000 1.215 122 D CA -0.393 53.668 54.000 0.103 0.000 0.947 122 D CB -0.121 40.733 40.800 0.090 0.000 1.048 122 D HN 0.297 nan 8.370 nan 0.000 0.512 123 L N 2.635 123.889 121.223 0.051 0.000 2.376 123 L HA 0.149 4.489 4.340 -0.000 0.000 0.219 123 L C 1.611 178.384 176.870 -0.161 0.000 1.133 123 L CA 0.566 55.387 54.840 -0.031 0.000 0.816 123 L CB -0.723 41.288 42.059 -0.080 0.000 0.933 123 L HN 0.626 nan 8.230 nan 0.000 0.449 124 G N 0.037 108.700 108.800 -0.229 0.000 2.526 124 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.250 124 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.250 124 G C -2.614 171.591 174.900 -1.159 0.000 1.289 124 G CA -0.422 44.282 45.100 -0.661 0.000 0.947 124 G HN -0.031 nan 8.290 nan 0.000 0.517 125 P HA 0.343 nan 4.420 nan 0.000 0.226 125 P C 0.898 177.839 177.300 -0.599 0.000 1.783 125 P CA 0.579 62.890 63.100 -1.315 0.000 0.980 125 P CB -0.290 30.593 31.700 -1.363 0.000 1.967 126 V N -1.258 118.345 119.914 -0.518 0.000 3.610 126 V HA 0.145 4.265 4.120 -0.000 0.000 0.285 126 V C 1.557 177.382 176.094 -0.449 0.000 1.012 126 V CA -0.386 61.605 62.300 -0.515 0.000 0.975 126 V CB -0.928 30.561 31.823 -0.556 0.000 1.247 126 V HN 0.085 nan 8.190 nan 0.000 0.424 127 Y N 1.507 121.525 120.300 -0.471 0.000 1.891 127 Y HA -0.337 4.213 4.550 -0.000 0.000 0.206 127 Y C 2.744 178.131 175.900 -0.855 0.000 1.161 127 Y CA 3.016 60.635 58.100 -0.802 0.000 0.966 127 Y CB -1.895 35.764 38.460 -1.335 0.000 0.784 127 Y HN 0.774 nan 8.280 nan 0.000 0.549 128 G N -1.439 107.017 108.800 -0.573 0.000 2.469 128 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 128 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 128 G C 1.611 176.468 174.900 -0.072 0.000 1.136 128 G CA 1.074 45.962 45.100 -0.353 0.000 0.759 128 G HN 0.468 nan 8.290 nan 0.000 0.562 129 F N 1.001 120.835 119.950 -0.194 0.000 2.146 129 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 129 F C 2.887 178.686 175.800 -0.002 0.000 1.096 129 F CA 1.737 59.704 58.000 -0.055 0.000 1.275 129 F CB 0.067 38.964 39.000 -0.171 0.000 1.008 129 F HN 0.070 nan 8.300 nan 0.000 0.480 130 Q N -0.432 119.433 119.800 0.108 0.000 2.079 130 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 130 Q C 2.077 178.270 176.000 0.322 0.000 0.974 130 Q CA 1.521 57.426 55.803 0.170 0.000 0.840 130 Q CB -1.027 27.857 28.738 0.242 0.000 0.898 130 Q HN 0.529 nan 8.270 nan 0.000 0.430 131 W N 1.329 122.652 121.300 0.038 0.000 2.338 131 W HA -0.132 4.528 4.660 -0.000 0.000 0.304 131 W C 1.934 178.406 176.519 -0.078 0.000 1.212 131 W CA 0.942 58.304 57.345 0.029 0.000 1.264 131 W CB -0.199 29.283 29.460 0.036 0.000 1.142 131 W HN 0.153 nan 8.180 nan 0.000 0.512 132 R N -1.816 118.682 120.500 -0.004 0.000 2.335 132 R HA 0.097 4.437 4.340 -0.000 0.000 0.210 132 R C 0.297 176.166 176.300 -0.718 0.000 0.892 132 R CA 0.612 56.496 56.100 -0.360 0.000 1.048 132 R CB -0.427 29.567 30.300 -0.511 0.000 1.067 132 R HN 0.290 nan 8.270 nan 0.000 0.524 133 H N -1.008 117.904 119.070 -0.263 0.000 2.885 133 H HA 0.148 4.704 4.556 -0.000 0.000 0.237 133 H C -0.610 174.476 175.328 -0.404 0.000 1.229 133 H CA -1.007 54.777 56.048 -0.441 0.000 0.947 133 H CB -0.294 28.917 29.762 -0.918 0.000 2.223 133 H HN -0.072 nan 8.280 nan 0.000 0.628 134 F N 2.296 122.133 119.950 -0.188 0.000 2.612 134 F HA 0.240 4.767 4.527 -0.000 0.000 0.389 134 F C 1.508 177.293 175.800 -0.025 0.000 1.055 134 F CA 2.175 60.133 58.000 -0.071 0.000 1.232 134 F CB 0.409 39.410 39.000 0.001 0.000 1.044 134 F HN 0.553 nan 8.300 nan 0.000 0.560 135 G N 3.264 111.947 108.800 -0.195 0.000 2.258 135 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.233 135 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.233 135 G C 0.351 175.277 174.900 0.043 0.000 1.006 135 G CA -0.032 45.077 45.100 0.015 0.000 0.620 135 G HN 1.324 nan 8.290 nan 0.000 0.511 136 A N 0.420 123.268 122.820 0.047 0.000 2.406 136 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 136 A C 0.540 178.265 177.584 0.235 0.000 1.082 136 A CA 0.819 52.934 52.037 0.130 0.000 0.786 136 A CB 0.286 19.330 19.000 0.073 0.000 1.029 136 A HN 0.692 nan 8.150 nan 0.000 0.495 137 E N 0.290 120.622 120.200 0.220 0.000 2.259 137 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 137 E C -1.506 175.248 176.600 0.258 0.000 1.037 137 E CA -0.177 56.335 56.400 0.187 0.000 0.854 137 E CB 0.411 30.187 29.700 0.128 0.000 1.051 137 E HN 0.553 nan 8.360 nan 0.000 0.409 138 Y N 4.121 124.405 120.300 -0.028 0.000 2.320 138 Y HA 0.117 4.667 4.550 0.000 0.000 0.334 138 Y C 0.931 176.821 175.900 -0.016 0.000 1.055 138 Y CA 0.155 58.143 58.100 -0.186 0.000 1.143 138 Y CB 1.284 39.379 38.460 -0.608 0.000 1.193 138 Y HN 0.648 nan 8.280 nan 0.000 0.477 139 T N 0.603 114.970 114.554 -0.313 0.000 3.480 139 T HA 0.248 4.598 4.350 -0.000 0.000 0.229 139 T C -0.196 174.293 174.700 -0.351 0.000 0.944 139 T CA 0.760 62.736 62.100 -0.206 0.000 1.388 139 T CB 0.007 68.787 68.868 -0.146 0.000 1.180 139 T HN 0.619 nan 8.240 nan 0.000 0.414 140 D N -0.318 119.772 120.400 -0.517 0.000 2.798 140 D HA 0.623 5.263 4.640 -0.000 0.000 0.308 140 D C 0.891 176.956 176.300 -0.392 0.000 1.187 140 D CA -0.317 53.478 54.000 -0.340 0.000 1.033 140 D CB 0.887 41.634 40.800 -0.089 0.000 1.445 140 D HN 0.327 nan 8.370 nan 0.000 0.550 141 A N -0.681 122.124 122.820 -0.026 0.000 2.168 141 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 141 A C 0.921 178.539 177.584 0.057 0.000 1.152 141 A CA 1.098 53.199 52.037 0.107 0.000 0.716 141 A CB -0.530 18.568 19.000 0.163 0.000 0.794 141 A HN 0.457 nan 8.150 nan 0.000 0.465 142 D N -0.026 120.350 120.400 -0.040 0.000 2.339 142 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 142 D C 1.177 177.359 176.300 -0.197 0.000 1.050 142 D CA 0.560 54.518 54.000 -0.070 0.000 0.856 142 D CB -0.193 40.575 40.800 -0.054 0.000 0.922 142 D HN 0.370 nan 8.370 nan 0.000 0.518 143 G N 0.756 109.347 108.800 -0.348 0.000 2.559 143 G HA2 0.007 3.967 3.960 -0.000 0.000 0.235 143 G HA3 0.007 3.967 3.960 -0.000 0.000 0.235 143 G C -0.280 174.046 174.900 -0.958 0.000 1.266 143 G CA -0.207 44.464 45.100 -0.715 0.000 0.847 143 G HN -0.043 nan 8.290 nan 0.000 0.583 144 D N 0.289 120.236 120.400 -0.754 0.000 2.380 144 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 144 D C -0.116 175.846 176.300 -0.563 0.000 1.154 144 D CA -0.454 53.246 54.000 -0.500 0.000 0.859 144 D CB 0.365 41.014 40.800 -0.252 0.000 1.045 144 D HN 0.298 nan 8.370 nan 0.000 0.495 145 Y N 2.025 122.228 120.300 -0.162 0.000 2.481 145 Y HA 0.214 4.764 4.550 0.000 0.000 0.247 145 Y C 1.111 176.841 175.900 -0.284 0.000 1.151 145 Y CA -0.555 57.342 58.100 -0.338 0.000 1.238 145 Y CB -0.227 37.792 38.460 -0.734 0.000 1.179 145 Y HN 0.253 nan 8.280 nan 0.000 0.524 146 K N 0.975 121.382 120.400 0.011 0.000 2.491 146 K HA 0.182 4.502 4.320 -0.000 0.000 0.279 146 K C 1.283 177.953 176.600 0.117 0.000 1.026 146 K CA 1.256 57.617 56.287 0.122 0.000 1.070 146 K CB -0.152 32.392 32.500 0.074 0.000 0.887 146 K HN 0.570 nan 8.250 nan 0.000 0.481 147 G N 3.214 112.114 108.800 0.167 0.000 2.168 147 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 147 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 147 G C -0.395 174.580 174.900 0.126 0.000 0.977 147 G CA 0.621 45.793 45.100 0.120 0.000 0.659 147 G HN 0.599 nan 8.290 nan 0.000 0.533 148 K N 0.123 120.627 120.400 0.174 0.000 2.164 148 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 148 K C 0.799 177.508 176.600 0.181 0.000 0.951 148 K CA -0.077 56.299 56.287 0.147 0.000 0.844 148 K CB 1.801 34.379 32.500 0.130 0.000 1.099 148 K HN 1.353 nan 8.250 nan 0.000 0.435 149 G N 0.211 109.082 108.800 0.118 0.000 2.782 149 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.228 149 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.228 149 G C -0.786 174.170 174.900 0.094 0.000 1.372 149 G CA -0.928 44.232 45.100 0.100 0.000 0.862 149 G HN 0.378 nan 8.290 nan 0.000 0.547 150 V N 1.051 121.030 119.914 0.107 0.000 2.406 150 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 150 V C 0.348 176.452 176.094 0.017 0.000 1.043 150 V CA 0.217 62.556 62.300 0.066 0.000 0.915 150 V CB 1.614 33.474 31.823 0.063 0.000 0.988 150 V HN 0.764 nan 8.190 nan 0.000 0.466 151 D N 4.170 124.559 120.400 -0.018 0.000 2.483 151 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 151 D C 1.178 177.458 176.300 -0.034 0.000 1.173 151 D CA 0.066 54.032 54.000 -0.057 0.000 0.964 151 D CB 0.921 41.686 40.800 -0.058 0.000 1.046 151 D HN 0.605 nan 8.370 nan 0.000 0.517 152 Q N 1.538 121.326 119.800 -0.020 0.000 2.084 152 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 152 Q C 1.720 177.684 176.000 -0.060 0.000 0.978 152 Q CA 0.852 56.634 55.803 -0.035 0.000 0.844 152 Q CB 0.154 28.878 28.738 -0.024 0.000 0.898 152 Q HN 0.420 nan 8.270 nan 0.000 0.426 153 L N 0.957 122.141 121.223 -0.064 0.000 2.017 153 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 153 L C 2.359 179.179 176.870 -0.083 0.000 1.073 153 L CA 1.985 56.768 54.840 -0.094 0.000 0.745 153 L CB -0.542 41.494 42.059 -0.038 0.000 0.894 153 L HN 0.129 nan 8.230 nan 0.000 0.432 154 Q N -0.538 119.231 119.800 -0.052 0.000 2.167 154 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 154 Q C 2.327 178.294 176.000 -0.054 0.000 0.970 154 Q CA 1.501 57.276 55.803 -0.046 0.000 0.855 154 Q CB -0.306 28.416 28.738 -0.027 0.000 0.911 154 Q HN 0.361 nan 8.270 nan 0.000 0.438 155 R N -0.663 119.807 120.500 -0.050 0.000 2.096 155 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 155 R C 1.925 178.190 176.300 -0.059 0.000 1.127 155 R CA 1.461 57.534 56.100 -0.046 0.000 0.968 155 R CB -0.871 29.407 30.300 -0.037 0.000 0.861 155 R HN 0.233 nan 8.270 nan 0.000 0.440 156 V N 0.874 120.739 119.914 -0.081 0.000 2.343 156 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 156 V C 2.282 178.283 176.094 -0.154 0.000 1.051 156 V CA 1.662 63.892 62.300 -0.116 0.000 1.036 156 V CB -0.440 31.271 31.823 -0.187 0.000 0.654 156 V HN 0.238 nan 8.190 nan 0.000 0.451 157 I N 0.282 120.762 120.570 -0.150 0.000 2.142 157 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 157 I C 2.330 178.393 176.117 -0.089 0.000 1.078 157 I CA 1.787 63.008 61.300 -0.131 0.000 1.343 157 I CB -1.392 36.550 38.000 -0.096 0.000 1.046 157 I HN 0.346 nan 8.210 nan 0.000 0.405 158 D N 0.579 120.938 120.400 -0.068 0.000 2.123 158 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 158 D C 2.190 178.460 176.300 -0.050 0.000 0.992 158 D CA 1.609 55.578 54.000 -0.051 0.000 0.833 158 D CB -0.324 40.453 40.800 -0.039 0.000 0.954 158 D HN 0.285 nan 8.370 nan 0.000 0.455 159 T N 0.801 115.323 114.554 -0.053 0.000 2.821 159 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 159 T C 2.219 176.887 174.700 -0.054 0.000 1.046 159 T CA 0.393 62.466 62.100 -0.046 0.000 1.139 159 T CB -0.098 68.749 68.868 -0.035 0.000 0.871 159 T HN 0.153 nan 8.240 nan 0.000 0.454 160 I N 0.639 121.167 120.570 -0.071 0.000 2.286 160 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 160 I C 2.460 178.540 176.117 -0.062 0.000 1.115 160 I CA 1.345 62.601 61.300 -0.073 0.000 1.392 160 I CB -0.191 37.748 38.000 -0.101 0.000 1.065 160 I HN 0.193 nan 8.210 nan 0.000 0.418 161 K N 0.356 120.721 120.400 -0.058 0.000 2.076 161 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 161 K C 1.513 178.088 176.600 -0.041 0.000 1.051 161 K CA 1.072 57.331 56.287 -0.047 0.000 0.949 161 K CB -0.003 32.471 32.500 -0.044 0.000 0.726 161 K HN 0.305 nan 8.250 nan 0.000 0.443 162 N N 0.047 118.723 118.700 -0.040 0.000 2.294 162 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 162 N C -0.111 175.378 175.510 -0.035 0.000 1.107 162 N CA 0.440 53.469 53.050 -0.034 0.000 0.884 162 N CB 0.632 39.101 38.487 -0.030 0.000 1.030 162 N HN 0.044 nan 8.380 nan 0.000 0.482 163 N N 0.493 119.168 118.700 -0.041 0.000 2.679 163 N HA 0.145 4.885 4.740 -0.000 0.000 0.240 163 N C -2.177 173.299 175.510 -0.056 0.000 1.537 163 N CA -1.146 51.878 53.050 -0.043 0.000 0.793 163 N CB 0.887 39.353 38.487 -0.034 0.000 1.391 163 N HN -0.162 nan 8.380 nan 0.000 0.524 164 P HA -0.177 nan 4.420 nan 0.000 0.217 164 P C 0.895 178.105 177.300 -0.150 0.000 1.148 164 P CA 1.505 64.543 63.100 -0.104 0.000 0.834 164 P CB -0.044 31.593 31.700 -0.105 0.000 0.783 165 T N -4.412 110.066 114.554 -0.126 0.000 3.148 165 T HA -0.007 4.343 4.350 -0.000 0.000 0.253 165 T C 0.766 175.415 174.700 -0.085 0.000 1.134 165 T CA -0.356 61.659 62.100 -0.140 0.000 1.051 165 T CB -0.749 68.062 68.868 -0.094 0.000 0.959 165 T HN 0.105 nan 8.240 nan 0.000 0.525 166 D N 1.533 121.896 120.400 -0.060 0.000 2.478 166 D HA -0.017 4.623 4.640 -0.000 0.000 0.234 166 D C 0.482 176.781 176.300 -0.002 0.000 1.154 166 D CA 0.101 54.087 54.000 -0.025 0.000 0.874 166 D CB 0.687 41.475 40.800 -0.019 0.000 1.198 166 D HN 0.309 nan 8.370 nan 0.000 0.455 167 R N 1.997 122.509 120.500 0.021 0.000 2.507 167 R HA 0.145 4.485 4.340 -0.000 0.000 0.298 167 R C 0.353 176.686 176.300 0.054 0.000 0.999 167 R CA -0.123 56.010 56.100 0.056 0.000 1.082 167 R CB 0.541 30.875 30.300 0.056 0.000 1.246 167 R HN 0.145 nan 8.270 nan 0.000 0.553 168 R N 0.337 120.860 120.500 0.039 0.000 2.662 168 R HA 0.277 4.617 4.340 -0.000 0.000 0.396 168 R C -0.316 176.016 176.300 0.053 0.000 1.096 168 R CA -0.047 56.071 56.100 0.031 0.000 1.081 168 R CB 0.373 30.674 30.300 0.002 0.000 1.382 168 R HN 0.077 nan 8.270 nan 0.000 0.580 169 I N 2.143 122.771 120.570 0.096 0.000 2.366 169 I HA 0.103 4.273 4.170 -0.000 0.000 0.302 169 I C -0.271 175.981 176.117 0.224 0.000 1.194 169 I CA 0.258 61.645 61.300 0.145 0.000 1.667 169 I CB -0.181 37.927 38.000 0.180 0.000 1.501 169 I HN -0.013 nan 8.210 nan 0.000 0.776 170 I N 5.387 126.049 120.570 0.152 0.000 2.493 170 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 170 I C -0.425 175.776 176.117 0.141 0.000 0.998 170 I CA -0.941 60.461 61.300 0.170 0.000 1.137 170 I CB 2.039 40.086 38.000 0.079 0.000 1.310 170 I HN 0.226 nan 8.210 nan 0.000 0.445 171 L N 5.152 126.482 121.223 0.179 0.000 2.372 171 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 171 L C -0.556 176.405 176.870 0.150 0.000 0.989 171 L CA 0.211 55.070 54.840 0.032 0.000 0.841 171 L CB 1.398 43.398 42.059 -0.098 0.000 1.225 171 L HN 0.626 nan 8.230 nan 0.000 0.414 172 S N 2.975 118.795 115.700 0.200 0.000 2.536 172 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 172 S C 0.401 175.335 174.600 0.557 0.000 1.101 172 S CA 0.116 58.563 58.200 0.412 0.000 0.950 172 S CB 1.858 65.243 63.200 0.308 0.000 1.056 172 S HN 0.828 nan 8.310 nan 0.000 0.481 173 A N 3.771 126.981 122.820 0.650 0.000 2.390 173 A HA 0.280 4.600 4.320 -0.000 0.000 0.232 173 A C 0.349 178.172 177.584 0.398 0.000 1.233 173 A CA -0.488 51.863 52.037 0.524 0.000 0.907 173 A CB 0.005 19.240 19.000 0.392 0.000 0.967 173 A HN 0.824 nan 8.150 nan 0.000 0.512 174 W N 1.933 123.407 121.300 0.291 0.000 2.368 174 W HA 0.293 4.953 4.660 0.000 0.000 0.316 174 W C -0.821 175.860 176.519 0.270 0.000 1.375 174 W CA 0.093 57.567 57.345 0.215 0.000 1.261 174 W CB 0.456 30.042 29.460 0.209 0.000 1.298 174 W HN 0.258 nan 8.180 nan 0.000 0.539 175 N N 7.737 126.218 118.700 -0.366 0.000 2.607 175 N HA 0.197 4.937 4.740 -0.000 0.000 0.271 175 N C -2.119 173.117 175.510 -0.458 0.000 1.142 175 N CA -1.645 51.250 53.050 -0.258 0.000 0.810 175 N CB 1.683 39.932 38.487 -0.396 0.000 1.306 175 N HN 0.039 nan 8.380 nan 0.000 0.536 176 P HA -0.168 nan 4.420 nan 0.000 0.217 176 P C 1.207 178.392 177.300 -0.192 0.000 1.148 176 P CA 1.280 64.224 63.100 -0.259 0.000 0.828 176 P CB 0.524 32.211 31.700 -0.022 0.000 0.783 177 K N -0.452 119.856 120.400 -0.153 0.000 2.103 177 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 177 K C 1.089 177.586 176.600 -0.171 0.000 1.052 177 K CA 1.479 57.690 56.287 -0.126 0.000 0.945 177 K CB -0.269 32.177 32.500 -0.091 0.000 0.722 177 K HN -0.026 nan 8.250 nan 0.000 0.443 178 D N 0.831 121.084 120.400 -0.245 0.000 2.347 178 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 178 D C 1.788 177.912 176.300 -0.294 0.000 0.985 178 D CA 0.228 54.065 54.000 -0.272 0.000 0.879 178 D CB 0.116 40.720 40.800 -0.326 0.000 0.919 178 D HN 0.183 nan 8.370 nan 0.000 0.526 179 L N 1.507 122.536 121.223 -0.324 0.000 2.010 179 L HA -0.191 4.149 4.340 -0.000 0.000 0.219 179 L C -0.398 176.349 176.870 -0.205 0.000 1.077 179 L CA 1.624 56.274 54.840 -0.317 0.000 0.773 179 L CB -1.979 39.875 42.059 -0.342 0.000 0.892 179 L HN 0.146 nan 8.230 nan 0.000 0.436 180 P HA -0.159 nan 4.420 nan 0.000 0.225 180 P C 1.645 178.885 177.300 -0.100 0.000 1.148 180 P CA 1.401 64.441 63.100 -0.100 0.000 0.779 180 P CB 0.024 31.681 31.700 -0.073 0.000 0.780 181 L N -2.161 118.973 121.223 -0.148 0.000 2.509 181 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 181 L C 1.524 178.266 176.870 -0.213 0.000 1.123 181 L CA 0.141 54.888 54.840 -0.155 0.000 0.856 181 L CB -0.430 41.503 42.059 -0.210 0.000 0.985 181 L HN -0.027 nan 8.230 nan 0.000 0.456 182 M N -0.552 118.916 119.600 -0.219 0.000 2.216 182 M HA 0.230 4.710 4.480 -0.000 0.000 0.356 182 M C 1.337 177.591 176.300 -0.077 0.000 1.205 182 M CA -0.219 54.951 55.300 -0.217 0.000 1.122 182 M CB 1.748 34.190 32.600 -0.262 0.000 1.571 182 M HN 0.005 nan 8.290 nan 0.000 0.464 183 A N 3.540 126.349 122.820 -0.018 0.000 1.972 183 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 183 A C 0.469 178.223 177.584 0.284 0.000 1.169 183 A CA 1.396 53.542 52.037 0.183 0.000 0.635 183 A CB 0.088 19.229 19.000 0.235 0.000 0.810 183 A HN 0.620 nan 8.150 nan 0.000 0.446 184 L N -1.409 119.903 121.223 0.148 0.000 2.513 184 L HA 0.519 4.859 4.340 -0.000 0.000 0.261 184 L C -2.930 173.976 176.870 0.058 0.000 0.945 184 L CA -1.871 53.086 54.840 0.194 0.000 0.848 184 L CB 2.126 44.386 42.059 0.336 0.000 1.334 184 L HN -0.157 nan 8.230 nan 0.000 0.407 185 P HA 0.318 nan 4.420 nan 0.000 0.271 185 P C -2.578 174.790 177.300 0.114 0.000 1.218 185 P CA -1.079 62.037 63.100 0.027 0.000 0.780 185 P CB -0.039 31.751 31.700 0.151 0.000 0.901 186 P HA -0.036 nan 4.420 nan 0.000 0.262 186 P C 0.196 177.734 177.300 0.397 0.000 1.182 186 P CA 0.371 63.484 63.100 0.022 0.000 0.761 186 P CB 0.194 31.942 31.700 0.081 0.000 0.795 187 C N 1.388 120.977 119.300 0.481 0.000 2.568 187 C HA 0.001 4.461 4.460 -0.000 0.000 0.284 187 C C 1.078 176.307 174.990 0.398 0.000 1.338 187 C CA 0.368 59.646 59.018 0.432 0.000 1.724 187 C CB -1.657 26.369 27.740 0.477 0.000 2.131 187 C HN 0.683 nan 8.230 nan 0.000 0.513 188 H N 1.072 120.406 119.070 0.440 0.000 2.969 188 H HA 0.407 4.963 4.556 -0.000 0.000 0.269 188 H C 0.948 176.557 175.328 0.468 0.000 1.223 188 H CA -0.292 55.937 56.048 0.301 0.000 1.400 188 H CB -0.108 29.832 29.762 0.296 0.000 1.500 188 H HN 0.471 nan 8.280 nan 0.000 0.486 189 M N 1.894 121.735 119.600 0.402 0.000 2.506 189 M HA 0.190 4.670 4.480 -0.000 0.000 0.260 189 M C -0.520 176.149 176.300 0.615 0.000 1.104 189 M CA 0.483 56.090 55.300 0.511 0.000 1.112 189 M CB -0.056 32.789 32.600 0.408 0.000 1.401 189 M HN 0.542 nan 8.290 nan 0.000 0.473 190 F N -0.101 120.039 119.950 0.316 0.000 2.829 190 F HA 0.549 5.076 4.527 -0.000 0.000 0.319 190 F C -1.887 173.986 175.800 0.122 0.000 1.153 190 F CA -1.903 56.241 58.000 0.240 0.000 0.912 190 F CB 0.499 39.599 39.000 0.166 0.000 1.292 190 F HN 0.216 nan 8.300 nan 0.000 0.447 191 C N 1.266 120.522 119.300 -0.072 0.000 3.173 191 C HA 0.871 5.331 4.460 -0.000 0.000 0.310 191 C C -1.402 173.570 174.990 -0.029 0.000 1.306 191 C CA -0.485 58.339 59.018 -0.323 0.000 1.426 191 C CB 1.476 29.051 27.740 -0.274 0.000 1.800 191 C HN 1.309 nan 8.230 nan 0.000 0.470 192 Q N 0.854 120.562 119.800 -0.153 0.000 2.356 192 Q HA 0.727 5.067 4.340 -0.000 0.000 0.270 192 Q C -1.895 173.987 176.000 -0.197 0.000 1.058 192 Q CA -0.367 55.434 55.803 -0.003 0.000 0.802 192 Q CB 1.504 30.347 28.738 0.174 0.000 1.303 192 Q HN 0.719 nan 8.270 nan 0.000 0.444 193 F N 2.589 122.632 119.950 0.156 0.000 2.425 193 F HA 0.603 5.130 4.527 0.000 0.000 0.331 193 F C -0.519 175.415 175.800 0.223 0.000 1.085 193 F CA -0.674 57.425 58.000 0.165 0.000 1.028 193 F CB 1.297 40.357 39.000 0.100 0.000 1.177 193 F HN 0.513 nan 8.300 nan 0.000 0.487 194 F N 1.917 122.011 119.950 0.239 0.000 2.569 194 F HA 0.738 5.265 4.527 -0.000 0.000 0.312 194 F C -1.661 174.222 175.800 0.138 0.000 1.109 194 F CA -0.952 57.138 58.000 0.150 0.000 0.919 194 F CB 1.450 40.514 39.000 0.106 0.000 1.211 194 F HN 0.127 nan 8.300 nan 0.000 0.446 195 V N 4.357 124.014 119.914 -0.428 0.000 2.409 195 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 195 V C -0.437 175.418 176.094 -0.398 0.000 1.020 195 V CA -0.718 61.434 62.300 -0.245 0.000 0.848 195 V CB 1.413 33.131 31.823 -0.175 0.000 0.990 195 V HN 0.812 nan 8.190 nan 0.000 0.430 196 S N 5.757 121.417 115.700 -0.066 0.000 2.499 196 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 196 S C -0.035 174.539 174.600 -0.043 0.000 1.219 196 S CA -0.492 57.710 58.200 0.004 0.000 1.062 196 S CB 0.717 63.981 63.200 0.106 0.000 0.978 196 S HN 0.504 nan 8.310 nan 0.000 0.489 197 L N 3.666 124.859 121.223 -0.049 0.000 2.452 197 L HA 0.293 4.633 4.340 -0.000 0.000 0.267 197 L C -2.077 174.782 176.870 -0.020 0.000 1.188 197 L CA -1.963 52.853 54.840 -0.040 0.000 0.821 197 L CB -0.311 41.724 42.059 -0.039 0.000 1.102 197 L HN 0.336 nan 8.230 nan 0.000 0.470 198 P HA 0.102 nan 4.420 nan 0.000 0.264 198 P C -2.339 174.957 177.300 -0.006 0.000 1.193 198 P CA -0.605 62.489 63.100 -0.010 0.000 0.763 198 P CB -0.072 31.623 31.700 -0.008 0.000 0.810 199 P HA -0.007 nan 4.420 nan 0.000 0.271 199 P C 0.777 178.078 177.300 0.001 0.000 1.233 199 P CA -0.101 62.999 63.100 0.001 0.000 0.789 199 P CB 0.403 32.103 31.700 0.002 0.000 0.951 200 A N 1.964 124.786 122.820 0.003 0.000 1.915 200 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 200 A C 1.819 179.404 177.584 0.003 0.000 1.198 200 A CA 2.428 54.467 52.037 0.003 0.000 0.647 200 A CB -1.584 17.418 19.000 0.004 0.000 0.825 200 A HN 0.771 nan 8.150 nan 0.000 0.456 201 D N 0.915 121.317 120.400 0.004 0.000 2.327 201 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 201 D C 1.153 177.456 176.300 0.004 0.000 1.036 201 D CA 1.954 55.956 54.000 0.005 0.000 0.897 201 D CB -1.131 39.672 40.800 0.006 0.000 1.117 201 D HN 0.530 nan 8.370 nan 0.000 0.471 202 S N 0.461 116.163 115.700 0.005 0.000 2.835 202 S HA 0.291 4.761 4.470 -0.000 0.000 0.194 202 S C -1.798 172.804 174.600 0.003 0.000 1.364 202 S CA -1.139 57.064 58.200 0.005 0.000 1.167 202 S CB 1.053 64.257 63.200 0.007 0.000 1.223 202 S HN 0.191 nan 8.310 nan 0.000 0.512 203 P HA -0.128 nan 4.420 nan 0.000 0.229 203 P C 1.313 178.613 177.300 -0.001 0.000 1.147 203 P CA 1.102 64.201 63.100 -0.001 0.000 0.766 203 P CB -0.472 31.227 31.700 -0.002 0.000 0.775 204 G N -0.497 108.304 108.800 0.002 0.000 2.551 204 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 204 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 204 G C 0.676 175.579 174.900 0.005 0.000 1.137 204 G CA -0.020 45.082 45.100 0.003 0.000 0.798 204 G HN 0.264 nan 8.290 nan 0.000 0.536 205 S N 0.399 116.103 115.700 0.006 0.000 2.569 205 S HA 0.194 4.664 4.470 -0.000 0.000 0.274 205 S C 0.336 174.941 174.600 0.008 0.000 1.353 205 S CA 0.022 58.228 58.200 0.009 0.000 1.023 205 S CB 0.894 64.099 63.200 0.008 0.000 0.876 205 S HN 0.311 nan 8.310 nan 0.000 0.540 206 K N 2.011 122.420 120.400 0.015 0.000 2.218 206 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 206 K C -2.475 174.132 176.600 0.011 0.000 1.022 206 K CA -1.534 54.763 56.287 0.016 0.000 0.946 206 K CB 0.092 32.610 32.500 0.030 0.000 1.000 206 K HN 0.312 nan 8.250 nan 0.000 0.468 207 P HA 0.008 nan 4.420 nan 0.000 0.269 207 P C -0.962 176.346 177.300 0.014 0.000 1.215 207 P CA -0.006 63.091 63.100 -0.005 0.000 0.780 207 P CB 0.527 32.215 31.700 -0.019 0.000 0.898 208 K N 1.567 121.973 120.400 0.011 0.000 2.183 208 K HA 0.441 4.761 4.320 -0.000 0.000 0.274 208 K C -0.674 175.998 176.600 0.120 0.000 1.009 208 K CA -0.805 55.509 56.287 0.044 0.000 0.888 208 K CB 0.861 33.313 32.500 -0.079 0.000 1.078 208 K HN 0.273 nan 8.250 nan 0.000 0.459 209 L N 1.836 123.162 121.223 0.172 0.000 2.296 209 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 209 L C -0.865 176.186 176.870 0.301 0.000 1.023 209 L CA 0.263 55.235 54.840 0.220 0.000 0.812 209 L CB 1.635 43.792 42.059 0.164 0.000 1.223 209 L HN 0.505 nan 8.230 nan 0.000 0.421 210 S N 3.158 119.077 115.700 0.364 0.000 2.638 210 S HA 0.726 5.196 4.470 -0.000 0.000 0.302 210 S C -1.457 173.322 174.600 0.298 0.000 1.096 210 S CA -0.605 57.789 58.200 0.323 0.000 0.953 210 S CB 1.730 65.115 63.200 0.308 0.000 1.107 210 S HN 0.825 nan 8.310 nan 0.000 0.503 211 C N 2.864 122.281 119.300 0.195 0.000 2.608 211 C HA 0.751 5.211 4.460 -0.000 0.000 0.325 211 C C -1.255 173.746 174.990 0.019 0.000 1.147 211 C CA -0.631 58.389 59.018 0.003 0.000 1.359 211 C CB -0.213 27.543 27.740 0.027 0.000 1.912 211 C HN 0.946 nan 8.230 nan 0.000 0.466 212 L N 7.597 128.734 121.223 -0.143 0.000 2.333 212 L HA 0.727 5.067 4.340 -0.000 0.000 0.280 212 L C -0.689 176.005 176.870 -0.293 0.000 1.004 212 L CA -0.339 54.383 54.840 -0.196 0.000 0.820 212 L CB 1.431 43.402 42.059 -0.146 0.000 1.247 212 L HN 0.810 nan 8.230 nan 0.000 0.416 213 M N 5.039 124.439 119.600 -0.333 0.000 2.393 213 M HA 0.316 4.796 4.480 -0.000 0.000 0.316 213 M C -2.125 173.905 176.300 -0.449 0.000 1.087 213 M CA -0.499 54.506 55.300 -0.493 0.000 0.937 213 M CB 1.889 34.137 32.600 -0.587 0.000 1.668 213 M HN 0.684 nan 8.290 nan 0.000 0.438 214 Y N 3.365 123.243 120.300 -0.703 0.000 2.335 214 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 214 Y C -0.894 174.869 175.900 -0.228 0.000 0.977 214 Y CA -0.221 57.619 58.100 -0.432 0.000 1.114 214 Y CB 1.191 39.423 38.460 -0.380 0.000 1.182 214 Y HN 0.711 nan 8.280 nan 0.000 0.463 215 Q N 6.672 126.063 119.800 -0.682 0.000 2.341 215 Q HA 0.273 4.613 4.340 -0.000 0.000 0.268 215 Q C 0.709 176.426 176.000 -0.472 0.000 1.013 215 Q CA -0.723 54.880 55.803 -0.333 0.000 0.798 215 Q CB 1.031 29.666 28.738 -0.172 0.000 1.253 215 Q HN 0.988 nan 8.270 nan 0.000 0.457 216 R N 1.353 121.780 120.500 -0.120 0.000 2.115 216 R HA 0.056 4.396 4.340 -0.000 0.000 0.230 216 R C 0.326 176.676 176.300 0.083 0.000 1.111 216 R CA 0.803 56.927 56.100 0.039 0.000 0.976 216 R CB 0.227 30.597 30.300 0.117 0.000 0.870 216 R HN 0.275 nan 8.270 nan 0.000 0.445 217 S N -0.325 115.444 115.700 0.115 0.000 2.614 217 S HA 0.488 4.958 4.470 -0.000 0.000 0.288 217 S C -1.499 173.190 174.600 0.148 0.000 1.137 217 S CA -0.877 57.454 58.200 0.217 0.000 0.992 217 S CB 1.609 64.988 63.200 0.299 0.000 1.026 217 S HN 0.356 nan 8.310 nan 0.000 0.486 218 C N 3.865 123.153 119.300 -0.020 0.000 2.383 218 C HA 0.482 4.942 4.460 -0.000 0.000 0.330 218 C C -0.411 174.268 174.990 -0.518 0.000 1.168 218 C CA -1.227 57.689 59.018 -0.170 0.000 1.374 218 C CB 0.446 28.092 27.740 -0.157 0.000 2.014 218 C HN 0.878 nan 8.230 nan 0.000 0.439 219 D N 2.344 122.648 120.400 -0.159 0.000 2.402 219 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 219 D C 0.800 177.156 176.300 0.095 0.000 1.226 219 D CA -0.194 53.817 54.000 0.018 0.000 0.918 219 D CB 0.622 41.630 40.800 0.347 0.000 1.043 219 D HN 0.455 nan 8.370 nan 0.000 0.506 220 L N 3.557 124.806 121.223 0.043 0.000 2.083 220 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 220 L C 2.515 179.564 176.870 0.297 0.000 1.083 220 L CA 1.838 56.775 54.840 0.161 0.000 0.752 220 L CB -0.320 41.755 42.059 0.027 0.000 0.899 220 L HN 0.579 nan 8.230 nan 0.000 0.433 221 G N -0.828 108.146 108.800 0.291 0.000 2.433 221 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 221 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 221 G C 1.551 176.544 174.900 0.155 0.000 1.186 221 G CA 0.937 46.167 45.100 0.218 0.000 0.779 221 G HN 0.295 nan 8.290 nan 0.000 0.543 222 L N -0.277 121.042 121.223 0.160 0.000 2.362 222 L HA 0.258 4.598 4.340 -0.000 0.000 0.204 222 L C 3.054 179.963 176.870 0.064 0.000 1.060 222 L CA 0.696 55.577 54.840 0.068 0.000 0.827 222 L CB -0.283 41.779 42.059 0.006 0.000 1.027 222 L HN 0.318 nan 8.230 nan 0.000 0.474 223 G N -0.165 108.698 108.800 0.105 0.000 2.404 223 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 223 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 223 G C 1.546 176.564 174.900 0.196 0.000 1.189 223 G CA 0.685 45.846 45.100 0.102 0.000 0.796 223 G HN 0.073 nan 8.290 nan 0.000 0.532 224 V N 2.261 122.306 119.914 0.219 0.000 2.317 224 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 224 V C 0.294 176.515 176.094 0.211 0.000 1.065 224 V CA 2.368 64.820 62.300 0.252 0.000 1.049 224 V CB -1.183 30.856 31.823 0.360 0.000 0.651 224 V HN 0.298 nan 8.190 nan 0.000 0.450 225 P HA -0.123 nan 4.420 nan 0.000 0.216 225 P C 1.592 178.926 177.300 0.057 0.000 1.150 225 P CA 1.462 64.574 63.100 0.020 0.000 0.837 225 P CB -0.094 31.631 31.700 0.042 0.000 0.786 226 F N -0.163 119.762 119.950 -0.043 0.000 2.128 226 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 226 F C 2.028 177.797 175.800 -0.051 0.000 1.100 226 F CA 1.536 59.496 58.000 -0.067 0.000 1.260 226 F CB -1.453 37.519 39.000 -0.047 0.000 1.009 226 F HN -0.103 nan 8.300 nan 0.000 0.476 227 N N 0.388 119.216 118.700 0.213 0.000 2.069 227 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 227 N C 1.916 177.511 175.510 0.143 0.000 1.031 227 N CA 1.652 54.807 53.050 0.174 0.000 0.852 227 N CB -0.301 38.300 38.487 0.190 0.000 1.018 227 N HN 0.178 nan 8.380 nan 0.000 0.423 228 I N 0.774 121.408 120.570 0.106 0.000 2.142 228 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 228 I C 2.417 178.386 176.117 -0.246 0.000 1.078 228 I CA 1.089 62.413 61.300 0.041 0.000 1.343 228 I CB -0.409 37.552 38.000 -0.064 0.000 1.046 228 I HN 0.199 nan 8.210 nan 0.000 0.405 229 A N -0.401 122.255 122.820 -0.274 0.000 1.930 229 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 229 A C 2.476 179.879 177.584 -0.301 0.000 1.175 229 A CA 2.049 53.876 52.037 -0.350 0.000 0.627 229 A CB -0.755 17.997 19.000 -0.413 0.000 0.815 229 A HN 0.393 nan 8.150 nan 0.000 0.443 230 S N -1.519 114.040 115.700 -0.235 0.000 2.353 230 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 230 S C 1.899 176.326 174.600 -0.288 0.000 1.035 230 S CA 1.787 59.857 58.200 -0.218 0.000 1.025 230 S CB -0.534 62.590 63.200 -0.126 0.000 0.902 230 S HN 0.620 nan 8.310 nan 0.000 0.440 231 Y N 1.456 121.553 120.300 -0.338 0.000 2.352 231 Y HA 0.084 4.635 4.550 0.000 0.000 0.292 231 Y C 2.587 178.150 175.900 -0.561 0.000 1.136 231 Y CA 0.766 58.597 58.100 -0.449 0.000 1.227 231 Y CB -0.538 37.536 38.460 -0.643 0.000 0.991 231 Y HN 0.380 nan 8.280 nan 0.000 0.545 232 A N 0.012 122.497 122.820 -0.558 0.000 1.902 232 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 232 A C 2.178 179.750 177.584 -0.019 0.000 1.181 232 A CA 1.481 53.322 52.037 -0.328 0.000 0.623 232 A CB -0.999 17.831 19.000 -0.282 0.000 0.818 232 A HN 0.463 nan 8.150 nan 0.000 0.443 233 L N -1.067 120.137 121.223 -0.031 0.000 2.056 233 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 233 L C 2.540 179.504 176.870 0.157 0.000 1.078 233 L CA 1.069 55.985 54.840 0.126 0.000 0.749 233 L CB -0.507 41.572 42.059 0.034 0.000 0.901 233 L HN 0.467 nan 8.230 nan 0.000 0.433 234 L N -0.425 120.810 121.223 0.021 0.000 2.042 234 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 234 L C 2.429 179.354 176.870 0.092 0.000 1.076 234 L CA 2.134 56.992 54.840 0.030 0.000 0.749 234 L CB -0.814 41.224 42.059 -0.035 0.000 0.893 234 L HN 0.157 nan 8.230 nan 0.000 0.432 235 T N -1.365 113.266 114.554 0.129 0.000 2.788 235 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 235 T C 1.785 176.533 174.700 0.081 0.000 1.044 235 T CA 1.467 63.663 62.100 0.160 0.000 1.139 235 T CB -0.456 68.494 68.868 0.136 0.000 0.867 235 T HN 0.470 nan 8.240 nan 0.000 0.454 236 H N 0.692 119.849 119.070 0.145 0.000 2.353 236 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 236 H C 2.397 177.920 175.328 0.325 0.000 1.090 236 H CA 1.283 57.471 56.048 0.232 0.000 1.327 236 H CB -0.303 29.573 29.762 0.189 0.000 1.383 236 H HN 0.369 nan 8.280 nan 0.000 0.508 237 M N -0.002 119.784 119.600 0.310 0.000 2.065 237 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 237 M C 2.540 178.817 176.300 -0.038 0.000 1.069 237 M CA 1.583 56.830 55.300 -0.090 0.000 1.110 237 M CB -0.305 31.994 32.600 -0.501 0.000 1.328 237 M HN 0.116 nan 8.290 nan 0.000 0.405 238 I N 0.035 120.577 120.570 -0.047 0.000 2.286 238 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 238 I C 2.681 178.779 176.117 -0.032 0.000 1.115 238 I CA 1.096 62.340 61.300 -0.093 0.000 1.392 238 I CB -0.578 37.271 38.000 -0.251 0.000 1.065 238 I HN 0.281 nan 8.210 nan 0.000 0.418 239 A N 0.718 123.563 122.820 0.041 0.000 1.902 239 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 239 A C 2.255 179.888 177.584 0.081 0.000 1.181 239 A CA 1.589 53.669 52.037 0.072 0.000 0.623 239 A CB -0.747 18.328 19.000 0.125 0.000 0.818 239 A HN 0.391 nan 8.150 nan 0.000 0.443 240 L N -0.196 121.094 121.223 0.111 0.000 2.046 240 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 240 L C 2.010 178.864 176.870 -0.026 0.000 1.077 240 L CA 1.699 56.560 54.840 0.035 0.000 0.747 240 L CB -0.346 41.634 42.059 -0.132 0.000 0.896 240 L HN 0.335 nan 8.230 nan 0.000 0.432 241 I N -0.344 120.222 120.570 -0.008 0.000 2.546 241 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 241 I C 1.990 178.085 176.117 -0.036 0.000 1.163 241 I CA 1.621 62.904 61.300 -0.028 0.000 1.457 241 I CB -1.959 36.045 38.000 0.008 0.000 1.092 241 I HN 0.517 nan 8.210 nan 0.000 0.434 242 T N -3.512 111.023 114.554 -0.031 0.000 3.105 242 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 242 T C 0.418 175.106 174.700 -0.021 0.000 1.047 242 T CA -0.241 61.837 62.100 -0.037 0.000 0.944 242 T CB -0.025 68.809 68.868 -0.057 0.000 1.016 242 T HN 0.138 nan 8.240 nan 0.000 0.544 243 D N 2.075 122.471 120.400 -0.008 0.000 2.772 243 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 243 D C 0.260 176.569 176.300 0.016 0.000 1.143 243 D CA 1.581 55.584 54.000 0.004 0.000 0.700 243 D CB -1.734 39.062 40.800 -0.007 0.000 1.076 243 D HN 0.808 nan 8.370 nan 0.000 0.430 244 T N -3.180 111.391 114.554 0.028 0.000 2.940 244 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 244 T C -0.135 174.608 174.700 0.070 0.000 1.045 244 T CA -0.992 61.131 62.100 0.038 0.000 1.018 244 T CB 2.980 71.865 68.868 0.029 0.000 1.151 244 T HN -0.037 nan 8.240 nan 0.000 0.529 245 E N 2.323 122.569 120.200 0.077 0.000 2.133 245 E HA 0.422 4.772 4.350 -0.000 0.000 0.274 245 E C -2.550 174.121 176.600 0.118 0.000 0.930 245 E CA -2.734 53.727 56.400 0.102 0.000 0.770 245 E CB 1.027 30.782 29.700 0.091 0.000 1.104 245 E HN 0.391 nan 8.360 nan 0.000 0.403 246 P HA 0.011 nan 4.420 nan 0.000 0.264 246 P C -0.655 176.729 177.300 0.140 0.000 1.193 246 P CA 0.410 63.538 63.100 0.045 0.000 0.763 246 P CB 1.229 32.805 31.700 -0.207 0.000 0.810 247 H N 2.108 121.214 119.070 0.060 0.000 2.143 247 H HA 0.345 4.901 4.556 -0.000 0.000 0.238 247 H C -0.151 175.237 175.328 0.099 0.000 0.914 247 H CA 0.547 56.646 56.048 0.085 0.000 1.154 247 H CB 0.910 30.735 29.762 0.105 0.000 1.359 247 H HN 0.491 nan 8.280 nan 0.000 0.493 248 E N -0.462 119.722 120.200 -0.027 0.000 2.366 248 E HA 0.313 4.663 4.350 -0.000 0.000 0.278 248 E C -1.862 174.832 176.600 0.155 0.000 0.923 248 E CA -1.023 55.342 56.400 -0.059 0.000 0.761 248 E CB 1.997 31.570 29.700 -0.211 0.000 1.231 248 E HN 0.115 nan 8.360 nan 0.000 0.443 249 F N 4.545 124.518 119.950 0.038 0.000 2.477 249 F HA 0.565 5.092 4.527 0.000 0.000 0.335 249 F C -1.769 174.089 175.800 0.098 0.000 1.130 249 F CA -0.862 57.185 58.000 0.079 0.000 0.948 249 F CB 0.715 39.793 39.000 0.130 0.000 1.154 249 F HN 0.312 nan 8.300 nan 0.000 0.439 250 I N 6.755 126.930 120.570 -0.658 0.000 2.474 250 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 250 I C -1.348 174.210 176.117 -0.931 0.000 1.005 250 I CA -0.804 60.114 61.300 -0.637 0.000 1.113 250 I CB 1.773 39.584 38.000 -0.315 0.000 1.289 250 I HN 0.527 nan 8.210 nan 0.000 0.436 251 L N 5.938 126.747 121.223 -0.691 0.000 2.343 251 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 251 L C -0.776 175.861 176.870 -0.388 0.000 0.996 251 L CA -0.474 54.050 54.840 -0.526 0.000 0.831 251 L CB 1.364 43.226 42.059 -0.328 0.000 1.232 251 L HN 0.638 nan 8.230 nan 0.000 0.413 252 Q N 4.862 124.452 119.800 -0.350 0.000 2.293 252 Q HA 0.670 5.010 4.340 -0.000 0.000 0.261 252 Q C -1.370 174.315 176.000 -0.524 0.000 0.960 252 Q CA -0.065 55.547 55.803 -0.320 0.000 0.882 252 Q CB 1.469 30.155 28.738 -0.087 0.000 1.275 252 Q HN 0.753 nan 8.270 nan 0.000 0.445 253 M N 2.356 121.651 119.600 -0.508 0.000 2.537 253 M HA 0.589 5.069 4.480 -0.000 0.000 0.324 253 M C 0.560 176.547 176.300 -0.522 0.000 1.187 253 M CA -0.540 54.431 55.300 -0.548 0.000 0.993 253 M CB 2.003 34.354 32.600 -0.414 0.000 1.666 253 M HN 0.852 nan 8.290 nan 0.000 0.461 254 G N -0.329 108.208 108.800 -0.437 0.000 2.606 254 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 254 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 254 G C -0.310 174.641 174.900 0.086 0.000 2.020 254 G CA -0.037 44.980 45.100 -0.139 0.000 0.814 254 G HN 0.681 nan 8.290 nan 0.000 0.685 255 D N 2.005 122.561 120.400 0.260 0.000 2.402 255 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 255 D C -0.103 176.312 176.300 0.192 0.000 1.226 255 D CA -0.173 54.008 54.000 0.302 0.000 0.918 255 D CB 0.592 41.557 40.800 0.275 0.000 1.043 255 D HN 0.250 nan 8.370 nan 0.000 0.506 256 A N 5.789 128.659 122.820 0.082 0.000 2.260 256 A HA 0.439 4.759 4.320 -0.000 0.000 0.312 256 A C -0.193 177.384 177.584 -0.011 0.000 1.321 256 A CA -0.551 51.448 52.037 -0.064 0.000 0.928 256 A CB 0.360 19.295 19.000 -0.108 0.000 1.158 256 A HN 0.731 nan 8.150 nan 0.000 0.542 257 H N -0.278 118.768 119.070 -0.040 0.000 2.946 257 H HA 0.745 5.301 4.556 -0.000 0.000 0.365 257 H C -1.869 173.415 175.328 -0.075 0.000 1.197 257 H CA -1.223 54.771 56.048 -0.091 0.000 1.131 257 H CB 1.397 31.043 29.762 -0.194 0.000 1.849 257 H HN 0.258 nan 8.280 nan 0.000 0.555 258 V N 2.380 122.316 119.914 0.037 0.000 2.407 258 V HA 0.144 4.264 4.120 -0.000 0.000 0.291 258 V C -0.739 175.365 176.094 0.017 0.000 1.018 258 V CA -0.729 61.615 62.300 0.073 0.000 0.842 258 V CB 0.782 32.648 31.823 0.073 0.000 0.996 258 V HN 0.610 nan 8.190 nan 0.000 0.426 259 Y N 4.373 124.686 120.300 0.023 0.000 2.578 259 Y HA 0.125 4.675 4.550 0.000 0.000 0.339 259 Y C 1.910 177.756 175.900 -0.090 0.000 1.231 259 Y CA -0.048 57.968 58.100 -0.141 0.000 1.461 259 Y CB 0.637 38.797 38.460 -0.501 0.000 1.323 259 Y HN 0.528 nan 8.280 nan 0.000 0.590 260 R N 1.272 121.823 120.500 0.086 0.000 2.103 260 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 260 R C 1.038 177.388 176.300 0.084 0.000 1.142 260 R CA 1.738 57.878 56.100 0.067 0.000 0.960 260 R CB -0.820 29.511 30.300 0.051 0.000 0.858 260 R HN 0.805 nan 8.270 nan 0.000 0.439 261 D N -0.862 119.585 120.400 0.078 0.000 2.336 261 D HA -0.084 4.556 4.640 -0.000 0.000 0.229 261 D C 0.985 177.439 176.300 0.256 0.000 1.061 261 D CA 0.544 54.612 54.000 0.114 0.000 0.875 261 D CB -0.469 40.378 40.800 0.080 0.000 0.904 261 D HN 0.474 nan 8.370 nan 0.000 0.525 262 H N -0.901 118.235 119.070 0.110 0.000 2.750 262 H HA 0.154 4.710 4.556 -0.000 0.000 0.263 262 H C 1.912 177.284 175.328 0.073 0.000 0.964 262 H CA -0.170 55.937 56.048 0.098 0.000 1.205 262 H CB 1.117 30.967 29.762 0.147 0.000 1.454 262 H HN -0.052 nan 8.280 nan 0.000 0.503 263 V N 1.541 121.565 119.914 0.185 0.000 2.231 263 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 263 V C 2.237 178.376 176.094 0.074 0.000 1.054 263 V CA 1.903 64.267 62.300 0.106 0.000 1.015 263 V CB -0.246 31.620 31.823 0.073 0.000 0.638 263 V HN 0.444 nan 8.190 nan 0.000 0.444 264 E N -0.575 119.666 120.200 0.067 0.000 2.051 264 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 264 E C 0.386 177.007 176.600 0.034 0.000 0.991 264 E CA 1.696 58.121 56.400 0.042 0.000 0.799 264 E CB -1.785 27.937 29.700 0.037 0.000 0.748 264 E HN 0.512 nan 8.360 nan 0.000 0.449 265 P HA -0.090 nan 4.420 nan 0.000 0.217 265 P C 1.618 178.928 177.300 0.015 0.000 1.150 265 P CA 0.937 64.049 63.100 0.020 0.000 0.832 265 P CB -0.055 31.651 31.700 0.009 0.000 0.787 266 L N -0.765 120.478 121.223 0.034 0.000 2.141 266 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 266 L C 2.240 179.118 176.870 0.013 0.000 1.094 266 L CA 1.429 56.289 54.840 0.033 0.000 0.763 266 L CB -0.672 41.416 42.059 0.050 0.000 0.908 266 L HN -0.032 nan 8.230 nan 0.000 0.437 267 K N -0.530 119.876 120.400 0.010 0.000 2.152 267 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 267 K C 2.045 178.630 176.600 -0.025 0.000 1.048 267 K CA 1.722 58.006 56.287 -0.005 0.000 0.933 267 K CB -0.242 32.258 32.500 -0.001 0.000 0.721 267 K HN 0.275 nan 8.250 nan 0.000 0.447 268 T N 1.023 115.561 114.554 -0.027 0.000 2.777 268 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 268 T C 1.863 176.512 174.700 -0.085 0.000 1.040 268 T CA 1.201 63.269 62.100 -0.054 0.000 1.141 268 T CB -0.065 68.778 68.868 -0.041 0.000 0.868 268 T HN 0.324 nan 8.240 nan 0.000 0.444 269 Q N 0.366 120.135 119.800 -0.053 0.000 2.119 269 Q HA 0.016 4.356 4.340 -0.000 0.000 0.201 269 Q C 2.139 178.095 176.000 -0.074 0.000 0.972 269 Q CA 0.930 56.697 55.803 -0.059 0.000 0.847 269 Q CB -0.281 28.472 28.738 0.025 0.000 0.903 269 Q HN 0.483 nan 8.270 nan 0.000 0.433 270 L N 0.564 121.762 121.223 -0.041 0.000 2.353 270 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 270 L C 1.711 178.547 176.870 -0.057 0.000 1.133 270 L CA 1.043 55.867 54.840 -0.028 0.000 0.798 270 L CB -0.243 41.809 42.059 -0.013 0.000 0.922 270 L HN 0.280 nan 8.230 nan 0.000 0.445 271 E N -0.183 119.951 120.200 -0.110 0.000 2.435 271 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 271 E C 0.416 176.874 176.600 -0.236 0.000 1.029 271 E CA 0.037 56.353 56.400 -0.140 0.000 0.865 271 E CB 0.244 29.856 29.700 -0.147 0.000 0.833 271 E HN 0.452 nan 8.360 nan 0.000 0.510 272 R N 1.491 121.789 120.500 -0.337 0.000 2.410 272 R HA 0.212 4.552 4.340 -0.000 0.000 0.288 272 R C -0.015 176.113 176.300 -0.286 0.000 1.051 272 R CA -0.260 55.492 56.100 -0.581 0.000 1.021 272 R CB 1.042 30.739 30.300 -1.004 0.000 1.032 272 R HN 0.026 nan 8.270 nan 0.000 0.481 273 E N 3.930 124.043 120.200 -0.145 0.000 2.200 273 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 273 E C -2.230 174.424 176.600 0.089 0.000 1.015 273 E CA -2.214 54.208 56.400 0.037 0.000 0.819 273 E CB 0.995 30.781 29.700 0.144 0.000 1.081 273 E HN 0.210 nan 8.360 nan 0.000 0.397 274 P HA 0.071 nan 4.420 nan 0.000 0.269 274 P C -1.052 176.088 177.300 -0.267 0.000 1.209 274 P CA -0.095 62.745 63.100 -0.434 0.000 0.776 274 P CB 0.616 31.555 31.700 -1.267 0.000 0.876 275 R N 1.353 121.757 120.500 -0.160 0.000 2.643 275 R HA 0.350 4.690 4.340 -0.000 0.000 0.272 275 R C -0.233 176.094 176.300 0.046 0.000 0.995 275 R CA -0.623 55.440 56.100 -0.061 0.000 1.032 275 R CB 0.198 30.436 30.300 -0.104 0.000 1.126 275 R HN 0.394 nan 8.270 nan 0.000 0.505 276 D N 1.376 121.820 120.400 0.074 0.000 2.472 276 D HA -0.034 4.606 4.640 -0.000 0.000 0.237 276 D C -0.012 176.372 176.300 0.140 0.000 1.141 276 D CA 0.612 54.657 54.000 0.076 0.000 0.875 276 D CB 0.267 41.091 40.800 0.041 0.000 1.192 276 D HN 0.112 nan 8.370 nan 0.000 0.450 277 F N 2.539 122.565 119.950 0.127 0.000 2.545 277 F HA 0.137 4.664 4.527 -0.000 0.000 0.348 277 F C -1.074 174.756 175.800 0.050 0.000 1.163 277 F CA -1.680 56.374 58.000 0.090 0.000 1.331 277 F CB -0.466 38.551 39.000 0.028 0.000 1.138 277 F HN 0.162 nan 8.300 nan 0.000 0.602 278 P HA 0.216 nan 4.420 nan 0.000 0.279 278 P C -1.262 176.045 177.300 0.013 0.000 1.282 278 P CA -0.520 62.646 63.100 0.111 0.000 0.788 278 P CB 1.187 32.934 31.700 0.078 0.000 1.139 279 K N -0.270 120.104 120.400 -0.042 0.000 2.267 279 K HA 0.543 4.863 4.320 -0.000 0.000 0.246 279 K C -0.749 175.726 176.600 -0.208 0.000 0.954 279 K CA -0.986 55.237 56.287 -0.105 0.000 0.824 279 K CB 1.524 33.985 32.500 -0.065 0.000 1.167 279 K HN 0.263 nan 8.250 nan 0.000 0.431 280 L N 2.092 123.112 121.223 -0.339 0.000 2.317 280 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 280 L C -1.199 175.343 176.870 -0.547 0.000 1.024 280 L CA -0.018 54.514 54.840 -0.513 0.000 0.810 280 L CB 0.818 42.391 42.059 -0.811 0.000 1.240 280 L HN 0.398 nan 8.230 nan 0.000 0.427 281 K N 3.804 123.883 120.400 -0.535 0.000 2.435 281 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 281 K C -1.693 174.601 176.600 -0.510 0.000 0.954 281 K CA -0.267 55.752 56.287 -0.447 0.000 0.820 281 K CB 1.593 33.975 32.500 -0.196 0.000 1.292 281 K HN 0.615 nan 8.250 nan 0.000 0.436 282 W N 0.022 121.268 121.300 -0.089 0.000 2.469 282 W HA 0.403 5.063 4.660 -0.000 0.000 0.320 282 W C 1.075 177.546 176.519 -0.081 0.000 1.086 282 W CA -0.746 56.530 57.345 -0.114 0.000 1.211 282 W CB 1.457 30.849 29.460 -0.114 0.000 1.298 282 W HN 0.779 nan 8.180 nan 0.000 0.525 283 A N 3.248 126.183 122.820 0.192 0.000 2.167 283 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 283 A C 0.838 178.461 177.584 0.064 0.000 1.151 283 A CA 0.701 52.796 52.037 0.097 0.000 0.735 283 A CB -0.103 18.948 19.000 0.085 0.000 0.802 283 A HN 0.668 nan 8.150 nan 0.000 0.467 284 R N -0.961 119.572 120.500 0.056 0.000 2.855 284 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 284 R C -0.363 175.900 176.300 -0.061 0.000 1.034 284 R CA -0.072 56.011 56.100 -0.029 0.000 0.944 284 R CB 1.536 31.779 30.300 -0.093 0.000 1.219 284 R HN 0.308 nan 8.270 nan 0.000 0.474 285 S N -0.219 115.426 115.700 -0.093 0.000 2.669 285 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 285 S C 0.999 175.474 174.600 -0.208 0.000 1.225 285 S CA -0.693 57.443 58.200 -0.107 0.000 0.991 285 S CB 1.646 64.805 63.200 -0.069 0.000 0.987 285 S HN 0.774 nan 8.310 nan 0.000 0.552 286 K N 0.511 120.795 120.400 -0.193 0.000 2.063 286 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 286 K C 1.556 178.033 176.600 -0.206 0.000 1.048 286 K CA 1.964 58.108 56.287 -0.237 0.000 0.928 286 K CB -0.390 32.019 32.500 -0.152 0.000 0.713 286 K HN 0.680 nan 8.250 nan 0.000 0.442 287 E N 0.950 121.066 120.200 -0.141 0.000 2.077 287 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 287 E C 1.864 178.386 176.600 -0.130 0.000 0.989 287 E CA 1.631 57.962 56.400 -0.115 0.000 0.800 287 E CB -0.047 29.605 29.700 -0.079 0.000 0.746 287 E HN 0.448 nan 8.360 nan 0.000 0.452 288 E N 0.144 120.259 120.200 -0.142 0.000 2.047 288 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 288 E C 2.152 178.635 176.600 -0.195 0.000 0.987 288 E CA 0.903 57.220 56.400 -0.139 0.000 0.799 288 E CB -0.167 29.460 29.700 -0.121 0.000 0.752 288 E HN 0.260 nan 8.360 nan 0.000 0.449 289 I N -0.046 120.341 120.570 -0.306 0.000 2.315 289 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 289 I C 2.045 177.964 176.117 -0.330 0.000 1.117 289 I CA 1.100 62.130 61.300 -0.451 0.000 1.404 289 I CB -0.476 36.999 38.000 -0.876 0.000 1.071 289 I HN 0.354 nan 8.210 nan 0.000 0.419 290 G N 1.237 109.883 108.800 -0.257 0.000 5.353 290 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.283 290 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.283 290 G C 0.023 174.841 174.900 -0.136 0.000 1.457 290 G CA 0.547 45.550 45.100 -0.162 0.000 0.951 290 G HN 0.538 nan 8.290 nan 0.000 0.731 291 D N -1.032 119.301 120.400 -0.112 0.000 2.798 291 D HA 0.624 5.264 4.640 -0.000 0.000 0.308 291 D C 0.935 177.277 176.300 0.069 0.000 1.187 291 D CA -0.277 53.704 54.000 -0.032 0.000 1.033 291 D CB 0.119 40.913 40.800 -0.010 0.000 1.445 291 D HN 0.545 nan 8.370 nan 0.000 0.550 292 I N -0.047 120.603 120.570 0.134 0.000 2.700 292 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 292 I C 0.505 176.786 176.117 0.273 0.000 1.219 292 I CA 1.421 62.864 61.300 0.239 0.000 1.463 292 I CB -0.323 37.734 38.000 0.094 0.000 1.092 292 I HN 0.301 nan 8.210 nan 0.000 0.452 293 D N -0.443 120.061 120.400 0.174 0.000 2.349 293 D HA 0.159 4.799 4.640 -0.000 0.000 0.214 293 D C 1.791 178.178 176.300 0.144 0.000 1.063 293 D CA 0.669 54.765 54.000 0.160 0.000 0.847 293 D CB 0.290 41.152 40.800 0.103 0.000 0.933 293 D HN 0.442 nan 8.370 nan 0.000 0.513 294 G N -0.076 108.784 108.800 0.101 0.000 3.189 294 G HA2 0.081 4.041 3.960 -0.000 0.000 0.225 294 G HA3 0.081 4.041 3.960 -0.000 0.000 0.225 294 G C 0.258 175.116 174.900 -0.070 0.000 1.159 294 G CA -0.335 44.750 45.100 -0.025 0.000 0.763 294 G HN -0.018 nan 8.290 nan 0.000 0.549 295 F N 1.061 121.015 119.950 0.008 0.000 2.418 295 F HA 0.492 5.019 4.527 0.000 0.000 0.341 295 F C 0.820 176.706 175.800 0.145 0.000 1.120 295 F CA -0.016 58.015 58.000 0.051 0.000 1.232 295 F CB 1.207 40.280 39.000 0.121 0.000 1.175 295 F HN -0.201 nan 8.300 nan 0.000 0.569 296 K N 0.919 121.539 120.400 0.367 0.000 2.435 296 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 296 K C 0.351 177.198 176.600 0.411 0.000 0.954 296 K CA -0.879 55.583 56.287 0.291 0.000 0.820 296 K CB 2.418 35.017 32.500 0.164 0.000 1.292 296 K HN 0.282 nan 8.250 nan 0.000 0.436 297 V N 1.717 121.786 119.914 0.259 0.000 2.282 297 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 297 V C 1.983 178.258 176.094 0.302 0.000 1.057 297 V CA 2.031 64.450 62.300 0.197 0.000 1.032 297 V CB -0.562 31.284 31.823 0.038 0.000 0.645 297 V HN 0.850 nan 8.190 nan 0.000 0.447 298 E N -0.166 120.163 120.200 0.215 0.000 2.463 298 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 298 E C 1.304 178.035 176.600 0.218 0.000 1.045 298 E CA 1.076 57.583 56.400 0.178 0.000 0.872 298 E CB -0.511 29.255 29.700 0.110 0.000 0.797 298 E HN 0.594 nan 8.360 nan 0.000 0.538 299 D N 0.397 120.987 120.400 0.317 0.000 2.277 299 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 299 D C -0.153 176.307 176.300 0.267 0.000 0.962 299 D CA 0.409 54.563 54.000 0.258 0.000 0.865 299 D CB -0.138 40.781 40.800 0.199 0.000 0.939 299 D HN 0.148 nan 8.370 nan 0.000 0.510 300 F N 1.184 121.269 119.950 0.224 0.000 2.439 300 F HA 0.159 4.686 4.527 -0.000 0.000 0.356 300 F C 0.402 176.157 175.800 -0.074 0.000 1.161 300 F CA -0.465 57.556 58.000 0.034 0.000 1.151 300 F CB 0.674 39.668 39.000 -0.010 0.000 1.222 300 F HN -0.389 nan 8.300 nan 0.000 0.558 301 V N 5.290 125.178 119.914 -0.044 0.000 2.288 301 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 301 V C -0.062 175.956 176.094 -0.125 0.000 1.048 301 V CA -0.687 61.579 62.300 -0.056 0.000 0.842 301 V CB 0.870 32.660 31.823 -0.055 0.000 1.064 301 V HN 0.371 nan 8.190 nan 0.000 0.472 302 V N 6.381 126.240 119.914 -0.092 0.000 2.385 302 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 302 V C 0.397 176.456 176.094 -0.057 0.000 1.043 302 V CA -0.443 61.785 62.300 -0.121 0.000 0.906 302 V CB 1.100 32.830 31.823 -0.154 0.000 0.995 302 V HN 0.982 nan 8.190 nan 0.000 0.467 303 E N 3.572 123.738 120.200 -0.056 0.000 2.227 303 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 303 E C 0.611 177.222 176.600 0.018 0.000 0.907 303 E CA -0.389 56.003 56.400 -0.014 0.000 0.786 303 E CB 1.959 31.642 29.700 -0.028 0.000 1.191 303 E HN 0.800 nan 8.360 nan 0.000 0.411 304 G N 1.691 110.513 108.800 0.038 0.000 2.136 304 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 304 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 304 G C -0.439 174.529 174.900 0.112 0.000 0.989 304 G CA 0.337 45.466 45.100 0.049 0.000 0.682 304 G HN 0.681 nan 8.290 nan 0.000 0.522 305 Y N 1.276 121.557 120.300 -0.032 0.000 2.480 305 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 305 Y C 0.636 176.509 175.900 -0.045 0.000 1.031 305 Y CA -0.241 57.843 58.100 -0.027 0.000 1.295 305 Y CB 0.427 38.865 38.460 -0.037 0.000 1.162 305 Y HN 0.077 nan 8.280 nan 0.000 0.523 306 K N 9.016 129.235 120.400 -0.301 0.000 2.842 306 K HA 0.270 4.590 4.320 -0.000 0.000 0.176 306 K C -2.827 173.470 176.600 -0.505 0.000 1.080 306 K CA -1.702 54.351 56.287 -0.389 0.000 0.954 306 K CB 0.905 33.262 32.500 -0.239 0.000 1.203 306 K HN 0.443 nan 8.250 nan 0.000 0.611 307 P HA 0.166 nan 4.420 nan 0.000 0.278 307 P C -0.430 176.674 177.300 -0.326 0.000 1.258 307 P CA -0.529 62.291 63.100 -0.466 0.000 0.811 307 P CB 0.884 32.248 31.700 -0.560 0.000 1.063 308 W N 0.259 121.472 121.300 -0.145 0.000 1.779 308 W HA 0.430 5.090 4.660 0.000 0.000 0.409 308 W C 1.512 177.981 176.519 -0.083 0.000 1.812 308 W CA 0.276 57.563 57.345 -0.097 0.000 1.994 308 W CB -0.364 29.056 29.460 -0.067 0.000 1.415 308 W HN 0.371 nan 8.180 nan 0.000 0.745 309 G N 0.491 109.441 108.800 0.250 0.000 2.636 309 G HA2 0.239 4.199 3.960 -0.000 0.000 0.246 309 G HA3 0.239 4.199 3.960 -0.000 0.000 0.246 309 G C -0.507 174.448 174.900 0.090 0.000 1.216 309 G CA -0.790 44.380 45.100 0.116 0.000 0.854 309 G HN 0.438 nan 8.290 nan 0.000 0.572 310 K N -0.797 119.633 120.400 0.050 0.000 2.258 310 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 310 K C -0.614 176.004 176.600 0.030 0.000 1.007 310 K CA -0.183 56.128 56.287 0.040 0.000 0.941 310 K CB 1.029 33.537 32.500 0.014 0.000 0.966 310 K HN 0.266 nan 8.250 nan 0.000 0.480 311 I N 2.416 123.000 120.570 0.024 0.000 2.439 311 I HA 0.113 4.283 4.170 -0.000 0.000 0.283 311 I C -0.863 175.244 176.117 -0.016 0.000 1.023 311 I CA -1.050 60.254 61.300 0.006 0.000 1.100 311 I CB 1.754 39.761 38.000 0.011 0.000 1.238 311 I HN 0.640 nan 8.210 nan 0.000 0.445 312 D N 8.442 128.829 120.400 -0.022 0.000 2.390 312 D HA 0.388 5.028 4.640 -0.000 0.000 0.249 312 D C -0.260 176.007 176.300 -0.056 0.000 1.144 312 D CA 0.499 54.478 54.000 -0.035 0.000 0.880 312 D CB 1.372 42.158 40.800 -0.024 0.000 1.182 312 D HN 0.359 nan 8.370 nan 0.000 0.451 313 M N 1.624 121.172 119.600 -0.087 0.000 2.277 313 M HA 0.165 4.645 4.480 -0.000 0.000 0.282 313 M C -0.297 175.979 176.300 -0.040 0.000 1.074 313 M CA -0.760 54.453 55.300 -0.145 0.000 0.954 313 M CB 3.217 35.522 32.600 -0.491 0.000 1.672 313 M HN 0.053 nan 8.290 nan 0.000 0.471 314 K N 3.462 123.911 120.400 0.082 0.000 2.249 314 K HA 0.486 4.806 4.320 -0.000 0.000 0.280 314 K C -0.861 175.786 176.600 0.078 0.000 1.033 314 K CA -0.342 55.977 56.287 0.052 0.000 0.946 314 K CB 1.281 33.798 32.500 0.028 0.000 1.005 314 K HN 0.799 nan 8.250 nan 0.000 0.469 315 M N 3.021 122.591 119.600 -0.050 0.000 2.180 315 M HA 0.128 4.608 4.480 -0.000 0.000 0.358 315 M C -0.911 175.258 176.300 -0.217 0.000 1.233 315 M CA -0.049 55.166 55.300 -0.143 0.000 1.114 315 M CB 1.211 33.705 32.600 -0.176 0.000 1.594 315 M HN 0.530 nan 8.290 nan 0.000 0.467 316 S N 4.098 119.569 115.700 -0.382 0.000 2.430 316 S HA 0.526 4.996 4.470 -0.000 0.000 0.289 316 S C 0.188 174.666 174.600 -0.203 0.000 1.143 316 S CA -0.837 57.173 58.200 -0.317 0.000 1.067 316 S CB 0.949 63.852 63.200 -0.494 0.000 0.964 316 S HN 0.799 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.748 122.820 -0.120 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 317 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486