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 1p5f_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKRALVILAK GAEEMETVIP VDVMRRAGIK VTVAGLAGKD PVQCSRDVVI DATA SEQUENCE CPDASLEDAK KEGPYDVVVL PGGNLGAQNL SESAAVKEIL KEQENRKGLI DATA SEQUENCE AAICAGPTAL LAHEIGFGSK VTTHPLAKDK MMNGGHYTYS ENRVEKDGLI DATA SEQUENCE LTSRGPGTSF EFALAIVEAL NGKEVAAQVK APLVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 K N 1.841 122.243 120.400 0.003 0.000 2.219 4 K HA 0.495 4.814 4.320 -0.002 0.000 0.258 4 K C -0.311 176.305 176.600 0.027 0.000 1.008 4 K CA -0.040 56.252 56.287 0.010 0.000 0.928 4 K CB 0.543 33.048 32.500 0.008 0.000 0.983 4 K HN 0.468 nan 8.250 nan 0.000 0.484 5 R N -0.084 120.447 120.500 0.052 0.000 2.686 5 R HA 0.580 4.919 4.340 -0.002 0.000 0.286 5 R C -0.998 175.420 176.300 0.197 0.000 0.969 5 R CA -0.757 55.415 56.100 0.121 0.000 0.898 5 R CB 2.120 32.480 30.300 0.100 0.000 1.183 5 R HN 0.660 nan 8.270 nan 0.000 0.456 6 A N 2.550 125.480 122.820 0.182 0.000 2.355 6 A HA 0.613 4.932 4.320 -0.002 0.000 0.317 6 A C -1.540 175.997 177.584 -0.078 0.000 1.094 6 A CA -0.636 51.445 52.037 0.074 0.000 0.764 6 A CB 1.345 20.347 19.000 0.003 0.000 1.230 6 A HN 0.508 nan 8.150 nan 0.000 0.448 7 L N 3.038 124.063 121.223 -0.329 0.000 2.287 7 L HA 0.632 4.971 4.340 -0.002 0.000 0.287 7 L C -0.929 175.792 176.870 -0.248 0.000 1.022 7 L CA -0.197 54.309 54.840 -0.557 0.000 0.814 7 L CB 1.609 43.066 42.059 -1.003 0.000 1.217 7 L HN 0.410 nan 8.230 nan 0.000 0.420 8 V N 6.814 126.626 119.914 -0.170 0.000 2.357 8 V HA 0.429 4.548 4.120 -0.002 0.000 0.284 8 V C 0.161 176.206 176.094 -0.081 0.000 1.018 8 V CA -0.482 61.766 62.300 -0.086 0.000 0.841 8 V CB 1.406 33.200 31.823 -0.048 0.000 0.991 8 V HN 0.551 nan 8.190 nan 0.000 0.437 9 I N 6.021 126.556 120.570 -0.059 0.000 2.304 9 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 9 I C -0.648 175.454 176.117 -0.025 0.000 1.018 9 I CA -0.506 60.766 61.300 -0.048 0.000 1.260 9 I CB 1.362 39.338 38.000 -0.041 0.000 1.390 9 I HN 0.335 nan 8.210 nan 0.000 0.475 10 L N 7.312 128.520 121.223 -0.025 0.000 2.280 10 L HA 0.718 5.057 4.340 -0.002 0.000 0.287 10 L C -0.073 176.789 176.870 -0.013 0.000 1.023 10 L CA -0.282 54.548 54.840 -0.017 0.000 0.819 10 L CB 1.005 43.053 42.059 -0.018 0.000 1.212 10 L HN 0.679 nan 8.230 nan 0.000 0.420 11 A N 4.607 127.421 122.820 -0.010 0.000 2.356 11 A HA 0.543 4.862 4.320 -0.002 0.000 0.323 11 A C -0.468 177.111 177.584 -0.009 0.000 1.119 11 A CA -0.840 51.193 52.037 -0.006 0.000 0.790 11 A CB 0.787 19.786 19.000 -0.001 0.000 1.273 11 A HN 0.661 nan 8.150 nan 0.000 0.452 12 K N 0.325 120.721 120.400 -0.007 0.000 2.511 12 K HA 0.267 4.586 4.320 -0.002 0.000 0.280 12 K C 1.127 177.720 176.600 -0.011 0.000 1.008 12 K CA 1.575 57.857 56.287 -0.009 0.000 1.050 12 K CB -0.145 32.351 32.500 -0.006 0.000 0.889 12 K HN 1.849 nan 8.250 nan 0.000 0.484 13 G N 1.825 110.616 108.800 -0.015 0.000 2.176 13 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.253 13 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.253 13 G C 0.166 175.052 174.900 -0.024 0.000 0.979 13 G CA 0.085 45.173 45.100 -0.019 0.000 0.641 13 G HN 0.960 nan 8.290 nan 0.000 0.530 14 A N -0.002 122.805 122.820 -0.022 0.000 2.466 14 A HA 0.503 4.823 4.320 -0.002 0.000 0.238 14 A C 0.716 178.280 177.584 -0.032 0.000 1.074 14 A CA 0.275 52.296 52.037 -0.027 0.000 0.774 14 A CB 0.347 19.334 19.000 -0.022 0.000 1.015 14 A HN 0.319 nan 8.150 nan 0.000 0.498 15 E N 1.306 121.482 120.200 -0.040 0.000 2.217 15 E HA 0.008 4.357 4.350 -0.002 0.000 0.279 15 E C 1.138 177.715 176.600 -0.037 0.000 1.068 15 E CA -0.087 56.287 56.400 -0.043 0.000 0.882 15 E CB 0.559 30.226 29.700 -0.056 0.000 1.039 15 E HN 0.724 nan 8.360 nan 0.000 0.418 16 E N 5.091 125.273 120.200 -0.031 0.000 2.110 16 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 16 E C 1.464 178.044 176.600 -0.034 0.000 0.988 16 E CA 1.004 57.387 56.400 -0.027 0.000 0.804 16 E CB -0.246 29.442 29.700 -0.020 0.000 0.745 16 E HN 0.551 nan 8.360 nan 0.000 0.458 17 M N 0.773 120.351 119.600 -0.038 0.000 2.175 17 M HA -0.096 4.383 4.480 -0.002 0.000 0.264 17 M C 1.967 178.222 176.300 -0.075 0.000 1.063 17 M CA 1.611 56.879 55.300 -0.053 0.000 1.119 17 M CB -0.289 32.286 32.600 -0.040 0.000 1.377 17 M HN 0.050 nan 8.290 nan 0.000 0.415 18 E N -0.513 119.648 120.200 -0.065 0.000 2.418 18 E HA -0.083 4.266 4.350 -0.002 0.000 0.197 18 E C 1.653 178.235 176.600 -0.031 0.000 1.026 18 E CA 1.014 57.373 56.400 -0.068 0.000 0.862 18 E CB 0.030 29.675 29.700 -0.092 0.000 0.799 18 E HN 0.482 nan 8.360 nan 0.000 0.518 19 T N -0.173 114.362 114.554 -0.031 0.000 2.925 19 T HA -0.026 4.323 4.350 -0.002 0.000 0.245 19 T C 2.059 176.745 174.700 -0.023 0.000 1.025 19 T CA 0.417 62.508 62.100 -0.016 0.000 1.149 19 T CB 0.012 68.869 68.868 -0.019 0.000 0.866 19 T HN -0.039 nan 8.240 nan 0.000 0.437 20 V N 1.567 121.458 119.914 -0.039 0.000 2.453 20 V HA -0.035 4.084 4.120 -0.002 0.000 0.247 20 V C 2.360 178.410 176.094 -0.073 0.000 1.048 20 V CA 1.210 63.484 62.300 -0.043 0.000 1.049 20 V CB -0.614 31.188 31.823 -0.035 0.000 0.672 20 V HN 0.428 nan 8.190 nan 0.000 0.457 21 I N 0.179 120.668 120.570 -0.134 0.000 2.179 21 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 21 I C -0.171 175.852 176.117 -0.157 0.000 1.088 21 I CA 1.734 62.879 61.300 -0.259 0.000 1.357 21 I CB -1.375 36.299 38.000 -0.543 0.000 1.051 21 I HN 0.357 nan 8.210 nan 0.000 0.409 22 P HA -0.103 nan 4.420 nan 0.000 0.217 22 P C 1.966 179.247 177.300 -0.031 0.000 1.150 22 P CA 1.105 64.191 63.100 -0.023 0.000 0.832 22 P CB 0.050 31.792 31.700 0.069 0.000 0.787 23 V N 0.585 120.484 119.914 -0.024 0.000 2.295 23 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 23 V C 2.300 178.386 176.094 -0.013 0.000 1.049 23 V CA 2.308 64.597 62.300 -0.018 0.000 1.024 23 V CB -1.162 30.652 31.823 -0.015 0.000 0.648 23 V HN 0.187 nan 8.190 nan 0.000 0.447 24 D N 0.185 120.576 120.400 -0.015 0.000 2.097 24 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 24 D C 2.114 178.424 176.300 0.016 0.000 0.984 24 D CA 1.575 55.577 54.000 0.004 0.000 0.826 24 D CB -0.073 40.732 40.800 0.008 0.000 0.973 24 D HN 0.256 nan 8.370 nan 0.000 0.460 25 V N 0.994 120.916 119.914 0.013 0.000 2.343 25 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 25 V C 2.777 178.879 176.094 0.013 0.000 1.051 25 V CA 1.579 63.901 62.300 0.037 0.000 1.036 25 V CB -0.463 31.391 31.823 0.051 0.000 0.654 25 V HN 0.271 nan 8.190 nan 0.000 0.451 26 M N -0.916 118.679 119.600 -0.009 0.000 2.159 26 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 26 M C 2.447 178.746 176.300 -0.001 0.000 1.063 26 M CA 1.729 57.020 55.300 -0.015 0.000 1.110 26 M CB -0.438 32.145 32.600 -0.029 0.000 1.374 26 M HN 0.215 nan 8.290 nan 0.000 0.411 27 R N -0.200 120.303 120.500 0.004 0.000 2.092 27 R HA -0.078 4.262 4.340 -0.002 0.000 0.231 27 R C 2.203 178.510 176.300 0.013 0.000 1.119 27 R CA 1.122 57.227 56.100 0.009 0.000 0.970 27 R CB -0.246 30.060 30.300 0.010 0.000 0.864 27 R HN 0.376 nan 8.270 nan 0.000 0.440 28 R N 0.247 120.758 120.500 0.018 0.000 2.127 28 R HA -0.085 4.254 4.340 -0.002 0.000 0.238 28 R C 1.950 178.260 176.300 0.017 0.000 1.134 28 R CA 1.407 57.520 56.100 0.022 0.000 0.975 28 R CB -0.206 30.115 30.300 0.035 0.000 0.865 28 R HN 0.168 nan 8.270 nan 0.000 0.447 29 A N -0.096 122.731 122.820 0.013 0.000 2.238 29 A HA 0.209 4.528 4.320 -0.002 0.000 0.208 29 A C 1.371 178.958 177.584 0.005 0.000 1.177 29 A CA 0.725 52.766 52.037 0.007 0.000 0.804 29 A CB -0.144 18.857 19.000 0.001 0.000 0.823 29 A HN 0.456 nan 8.150 nan 0.000 0.482 30 G N -0.885 107.920 108.800 0.007 0.000 2.143 30 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.249 30 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.249 30 G C 0.131 175.035 174.900 0.008 0.000 0.981 30 G CA 0.293 45.397 45.100 0.007 0.000 0.665 30 G HN 0.476 nan 8.290 nan 0.000 0.528 31 I N 0.017 120.592 120.570 0.007 0.000 2.581 31 I HA 0.347 4.516 4.170 -0.002 0.000 0.288 31 I C 0.703 176.832 176.117 0.019 0.000 1.047 31 I CA -0.584 60.723 61.300 0.012 0.000 1.374 31 I CB 1.159 39.162 38.000 0.005 0.000 1.423 31 I HN -0.024 nan 8.210 nan 0.000 0.549 32 K N 5.357 125.776 120.400 0.031 0.000 2.250 32 K HA 0.347 4.666 4.320 -0.002 0.000 0.280 32 K C -1.263 175.375 176.600 0.064 0.000 1.098 32 K CA -0.257 56.055 56.287 0.042 0.000 0.916 32 K CB 0.400 32.926 32.500 0.043 0.000 1.209 32 K HN 0.350 nan 8.250 nan 0.000 0.461 33 V N 4.261 124.200 119.914 0.043 0.000 2.394 33 V HA 0.337 4.456 4.120 -0.002 0.000 0.282 33 V C -0.148 175.963 176.094 0.028 0.000 1.031 33 V CA -0.679 61.638 62.300 0.029 0.000 0.881 33 V CB 1.599 33.425 31.823 0.005 0.000 0.982 33 V HN 0.747 nan 8.190 nan 0.000 0.451 34 T N 4.398 118.962 114.554 0.016 0.000 2.756 34 T HA 0.288 4.637 4.350 -0.002 0.000 0.290 34 T C -0.260 174.407 174.700 -0.056 0.000 0.985 34 T CA -0.193 61.906 62.100 -0.002 0.000 0.955 34 T CB 1.470 70.358 68.868 0.032 0.000 0.930 34 T HN 0.478 nan 8.240 nan 0.000 0.451 35 V N 4.404 124.298 119.914 -0.032 0.000 2.356 35 V HA 0.661 4.780 4.120 -0.002 0.000 0.258 35 V C 0.057 176.130 176.094 -0.035 0.000 1.065 35 V CA -0.444 61.835 62.300 -0.036 0.000 0.935 35 V CB -0.597 31.214 31.823 -0.020 0.000 1.061 35 V HN 1.005 nan 8.190 nan 0.000 0.484 36 A N 5.338 128.126 122.820 -0.053 0.000 2.288 36 A HA 0.797 5.116 4.320 -0.002 0.000 0.320 36 A C 0.477 178.041 177.584 -0.033 0.000 1.217 36 A CA -0.050 51.960 52.037 -0.044 0.000 0.840 36 A CB 1.146 20.105 19.000 -0.069 0.000 1.179 36 A HN 1.189 nan 8.150 nan 0.000 0.504 37 G N 1.271 110.059 108.800 -0.020 0.000 2.349 37 G HA2 0.409 4.368 3.960 -0.002 0.000 0.281 37 G HA3 0.409 4.368 3.960 -0.002 0.000 0.281 37 G C 0.712 175.604 174.900 -0.013 0.000 1.182 37 G CA -0.308 44.783 45.100 -0.014 0.000 0.899 37 G HN 0.875 nan 8.290 nan 0.000 0.455 38 L N 3.529 124.745 121.223 -0.012 0.000 2.013 38 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 38 L C 2.692 179.560 176.870 -0.004 0.000 1.073 38 L CA 2.844 57.680 54.840 -0.007 0.000 0.753 38 L CB -0.257 41.801 42.059 -0.002 0.000 0.890 38 L HN 0.533 nan 8.230 nan 0.000 0.432 39 A N -1.736 121.082 122.820 -0.003 0.000 2.208 39 A HA 0.532 4.852 4.320 -0.002 0.000 0.209 39 A C 1.123 178.707 177.584 -0.001 0.000 1.161 39 A CA 0.710 52.746 52.037 -0.001 0.000 0.782 39 A CB -0.683 18.316 19.000 -0.001 0.000 0.816 39 A HN 0.723 nan 8.150 nan 0.000 0.477 40 G N -1.071 107.728 108.800 -0.002 0.000 2.302 40 G HA2 0.050 4.010 3.960 -0.002 0.000 0.276 40 G HA3 0.050 4.010 3.960 -0.002 0.000 0.276 40 G C -0.009 174.890 174.900 -0.001 0.000 1.316 40 G CA -0.168 44.932 45.100 -0.001 0.000 0.988 40 G HN 0.045 nan 8.290 nan 0.000 0.479 41 K N 0.151 120.551 120.400 -0.000 0.000 2.459 41 K HA 0.148 4.467 4.320 -0.002 0.000 0.193 41 K C 0.051 176.651 176.600 -0.001 0.000 1.030 41 K CA 0.335 56.622 56.287 0.000 0.000 1.026 41 K CB 0.081 32.582 32.500 0.002 0.000 0.809 41 K HN 0.384 nan 8.250 nan 0.000 0.504 42 D N 1.684 122.083 120.400 -0.001 0.000 2.358 42 D HA 0.136 4.775 4.640 -0.002 0.000 0.244 42 D C -2.359 173.939 176.300 -0.002 0.000 1.163 42 D CA -1.841 52.158 54.000 -0.001 0.000 0.945 42 D CB 0.475 41.274 40.800 -0.001 0.000 1.152 42 D HN -0.159 nan 8.370 nan 0.000 0.451 43 P HA 0.048 nan 4.420 nan 0.000 0.269 43 P C -0.650 176.648 177.300 -0.004 0.000 1.215 43 P CA -0.157 62.941 63.100 -0.003 0.000 0.780 43 P CB 0.610 32.309 31.700 -0.002 0.000 0.898 44 V N 3.090 123.000 119.914 -0.005 0.000 2.417 44 V HA 0.256 4.375 4.120 -0.002 0.000 0.291 44 V C 0.197 176.287 176.094 -0.007 0.000 1.024 44 V CA -0.495 61.801 62.300 -0.007 0.000 0.861 44 V CB 1.268 33.086 31.823 -0.008 0.000 0.985 44 V HN 0.478 nan 8.190 nan 0.000 0.436 45 Q N 3.434 123.230 119.800 -0.007 0.000 2.337 45 Q HA 0.292 4.631 4.340 -0.002 0.000 0.255 45 Q C -0.446 175.548 176.000 -0.011 0.000 0.997 45 Q CA -0.411 55.387 55.803 -0.008 0.000 0.925 45 Q CB 0.787 29.521 28.738 -0.007 0.000 1.212 45 Q HN 0.884 nan 8.270 nan 0.000 0.436 46 C N 1.697 120.990 119.300 -0.012 0.000 2.470 46 C HA 0.102 4.561 4.460 -0.002 0.000 0.350 46 C C 2.267 177.246 174.990 -0.017 0.000 1.341 46 C CA 0.057 59.066 59.018 -0.015 0.000 2.440 46 C CB 0.827 28.557 27.740 -0.016 0.000 2.295 46 C HN 1.088 nan 8.230 nan 0.000 0.645 47 S N 0.842 116.529 115.700 -0.022 0.000 2.383 47 S HA -0.178 4.291 4.470 -0.002 0.000 0.229 47 S C 1.221 175.809 174.600 -0.021 0.000 1.030 47 S CA 1.433 59.618 58.200 -0.024 0.000 1.002 47 S CB -0.277 62.903 63.200 -0.033 0.000 0.829 47 S HN 0.745 nan 8.310 nan 0.000 0.467 48 R N 0.966 121.455 120.500 -0.018 0.000 2.609 48 R HA 0.326 4.665 4.340 -0.002 0.000 0.326 48 R C -0.391 175.903 176.300 -0.010 0.000 1.090 48 R CA 0.291 56.382 56.100 -0.014 0.000 1.072 48 R CB -0.441 29.851 30.300 -0.013 0.000 1.330 48 R HN 0.250 nan 8.270 nan 0.000 0.572 49 D N -1.682 118.712 120.400 -0.011 0.000 3.079 49 D HA -0.154 4.485 4.640 -0.002 0.000 0.214 49 D C -0.570 175.726 176.300 -0.007 0.000 1.145 49 D CA 0.799 54.794 54.000 -0.008 0.000 0.958 49 D CB -1.276 39.520 40.800 -0.007 0.000 1.117 49 D HN 0.050 nan 8.370 nan 0.000 0.416 50 V N 0.865 120.775 119.914 -0.007 0.000 2.585 50 V HA 0.144 4.263 4.120 -0.002 0.000 0.296 50 V C 1.001 177.091 176.094 -0.007 0.000 1.035 50 V CA -0.113 62.183 62.300 -0.006 0.000 1.084 50 V CB 1.647 33.466 31.823 -0.007 0.000 0.953 50 V HN -0.039 nan 8.190 nan 0.000 0.483 51 V N 7.076 126.987 119.914 -0.005 0.000 2.370 51 V HA 0.472 4.591 4.120 -0.002 0.000 0.283 51 V C -0.059 176.032 176.094 -0.005 0.000 1.023 51 V CA -0.312 61.985 62.300 -0.005 0.000 0.857 51 V CB 1.402 33.222 31.823 -0.004 0.000 0.985 51 V HN 0.634 nan 8.190 nan 0.000 0.443 52 I N 4.228 124.795 120.570 -0.006 0.000 2.404 52 I HA 0.362 4.531 4.170 -0.002 0.000 0.293 52 I C -0.104 176.010 176.117 -0.005 0.000 0.992 52 I CA -0.329 60.968 61.300 -0.006 0.000 1.149 52 I CB 1.745 39.740 38.000 -0.008 0.000 1.315 52 I HN 0.593 nan 8.210 nan 0.000 0.446 53 C N 9.370 128.668 119.300 -0.004 0.000 2.303 53 C HA 0.479 4.938 4.460 -0.002 0.000 0.341 53 C C -1.783 173.205 174.990 -0.004 0.000 1.244 53 C CA -1.581 57.435 59.018 -0.003 0.000 1.765 53 C CB -0.183 27.556 27.740 -0.001 0.000 2.379 53 C HN 0.517 nan 8.230 nan 0.000 0.530 54 P HA 0.207 nan 4.420 nan 0.000 0.272 54 P C 0.187 177.485 177.300 -0.003 0.000 1.240 54 P CA 0.182 63.278 63.100 -0.006 0.000 0.791 54 P CB 0.801 32.495 31.700 -0.009 0.000 0.978 55 D N -0.464 119.935 120.400 -0.002 0.000 2.183 55 D HA 0.110 4.749 4.640 -0.002 0.000 0.203 55 D C 0.760 177.064 176.300 0.007 0.000 0.969 55 D CA 1.276 55.278 54.000 0.004 0.000 0.842 55 D CB 0.154 40.958 40.800 0.007 0.000 0.957 55 D HN 0.510 nan 8.370 nan 0.000 0.484 56 A N -0.196 122.627 122.820 0.004 0.000 2.610 56 A HA 0.503 4.822 4.320 -0.002 0.000 0.291 56 A C -0.400 177.185 177.584 0.002 0.000 1.086 56 A CA -0.528 51.514 52.037 0.008 0.000 0.677 56 A CB 1.010 20.021 19.000 0.019 0.000 1.278 56 A HN 0.018 nan 8.150 nan 0.000 0.414 57 S N -0.043 115.659 115.700 0.004 0.000 2.593 57 S HA 0.321 4.790 4.470 -0.002 0.000 0.269 57 S C 1.037 175.637 174.600 -0.000 0.000 1.334 57 S CA 0.127 58.328 58.200 0.001 0.000 1.015 57 S CB 0.628 63.830 63.200 0.003 0.000 0.912 57 S HN 1.634 nan 8.310 nan 0.000 0.541 58 L N 1.280 122.498 121.223 -0.007 0.000 2.083 58 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 58 L C 2.585 179.457 176.870 0.004 0.000 1.083 58 L CA 2.252 57.085 54.840 -0.012 0.000 0.752 58 L CB -1.185 40.862 42.059 -0.019 0.000 0.899 58 L HN 1.035 nan 8.230 nan 0.000 0.433 59 E N -0.824 119.379 120.200 0.005 0.000 2.097 59 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 59 E C 1.556 178.168 176.600 0.020 0.000 1.000 59 E CA 1.758 58.165 56.400 0.010 0.000 0.804 59 E CB -0.033 29.671 29.700 0.006 0.000 0.740 59 E HN 0.563 nan 8.360 nan 0.000 0.454 60 D N -0.111 120.301 120.400 0.021 0.000 2.123 60 D HA -0.057 4.582 4.640 -0.002 0.000 0.200 60 D C 1.820 178.151 176.300 0.053 0.000 0.976 60 D CA 1.281 55.299 54.000 0.029 0.000 0.831 60 D CB -0.337 40.477 40.800 0.024 0.000 0.974 60 D HN 0.293 nan 8.370 nan 0.000 0.469 61 A N 0.952 123.809 122.820 0.061 0.000 1.972 61 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 61 A C 2.051 179.752 177.584 0.195 0.000 1.169 61 A CA 1.590 53.699 52.037 0.119 0.000 0.635 61 A CB -0.482 18.549 19.000 0.051 0.000 0.810 61 A HN 0.166 nan 8.150 nan 0.000 0.446 62 K N 0.199 120.671 120.400 0.120 0.000 2.148 62 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 62 K C 1.622 178.287 176.600 0.107 0.000 1.050 62 K CA 1.516 57.888 56.287 0.141 0.000 0.942 62 K CB -0.141 32.399 32.500 0.066 0.000 0.724 62 K HN 0.478 nan 8.250 nan 0.000 0.446 63 K N 0.218 120.658 120.400 0.067 0.000 2.439 63 K HA -0.057 4.262 4.320 -0.002 0.000 0.197 63 K C 0.916 177.523 176.600 0.011 0.000 1.041 63 K CA 0.690 56.995 56.287 0.030 0.000 0.970 63 K CB 0.236 32.749 32.500 0.021 0.000 0.773 63 K HN 0.140 nan 8.250 nan 0.000 0.479 64 E N 0.528 120.745 120.200 0.028 0.000 2.463 64 E HA 0.069 4.418 4.350 -0.002 0.000 0.193 64 E C 0.897 177.354 176.600 -0.238 0.000 1.041 64 E CA 0.005 56.380 56.400 -0.042 0.000 0.879 64 E CB 0.450 30.167 29.700 0.028 0.000 0.997 64 E HN 0.285 nan 8.360 nan 0.000 0.478 65 G N 2.763 111.425 108.800 -0.230 0.000 2.553 65 G HA2 0.305 4.264 3.960 -0.002 0.000 0.278 65 G HA3 0.305 4.264 3.960 -0.002 0.000 0.278 65 G C -1.962 172.752 174.900 -0.309 0.000 1.349 65 G CA -0.680 44.100 45.100 -0.533 0.000 1.037 65 G HN 0.009 nan 8.290 nan 0.000 0.508 66 P HA 0.356 nan 4.420 nan 0.000 0.278 66 P C -1.579 175.490 177.300 -0.385 0.000 1.266 66 P CA -0.346 62.634 63.100 -0.200 0.000 0.807 66 P CB 0.881 32.540 31.700 -0.068 0.000 1.094 67 Y N -0.920 119.374 120.300 -0.009 0.000 2.446 67 Y HA 0.189 4.738 4.550 -0.001 0.000 0.338 67 Y C 1.683 177.577 175.900 -0.011 0.000 1.055 67 Y CA -0.297 57.797 58.100 -0.010 0.000 1.101 67 Y CB 1.218 39.672 38.460 -0.009 0.000 1.221 67 Y HN 0.296 nan 8.280 nan 0.000 0.460 68 D N 0.666 121.143 120.400 0.129 0.000 2.269 68 D HA -0.035 4.604 4.640 -0.002 0.000 0.208 68 D C -0.276 176.061 176.300 0.062 0.000 0.963 68 D CA 1.202 55.243 54.000 0.067 0.000 0.864 68 D CB 0.728 41.551 40.800 0.037 0.000 0.936 68 D HN 0.182 nan 8.370 nan 0.000 0.505 69 V N 0.572 120.535 119.914 0.081 0.000 2.932 69 V HA 0.293 4.412 4.120 -0.002 0.000 0.307 69 V C -1.425 174.684 176.094 0.025 0.000 1.147 69 V CA -0.716 61.605 62.300 0.034 0.000 0.951 69 V CB 2.642 34.456 31.823 -0.014 0.000 1.031 69 V HN -0.264 nan 8.190 nan 0.000 0.426 70 V N 6.483 126.401 119.914 0.007 0.000 2.417 70 V HA 0.574 4.693 4.120 -0.002 0.000 0.291 70 V C -0.325 175.767 176.094 -0.004 0.000 1.024 70 V CA -0.492 61.789 62.300 -0.031 0.000 0.861 70 V CB 1.746 33.559 31.823 -0.017 0.000 0.985 70 V HN 0.669 nan 8.190 nan 0.000 0.436 71 V N 6.551 126.457 119.914 -0.012 0.000 2.417 71 V HA 0.497 4.616 4.120 -0.002 0.000 0.291 71 V C -0.273 175.857 176.094 0.059 0.000 1.024 71 V CA -0.529 61.804 62.300 0.055 0.000 0.861 71 V CB 1.747 33.597 31.823 0.044 0.000 0.985 71 V HN 0.639 nan 8.190 nan 0.000 0.436 72 L N 7.072 128.354 121.223 0.098 0.000 2.318 72 L HA 0.467 4.806 4.340 -0.002 0.000 0.277 72 L C -2.486 174.405 176.870 0.035 0.000 1.008 72 L CA -1.692 53.180 54.840 0.054 0.000 0.846 72 L CB 1.799 43.886 42.059 0.048 0.000 1.220 72 L HN 0.412 nan 8.230 nan 0.000 0.423 73 P HA 0.124 nan 4.420 nan 0.000 0.271 73 P C 0.221 177.488 177.300 -0.054 0.000 1.244 73 P CA -0.151 62.932 63.100 -0.028 0.000 0.793 73 P CB 0.827 32.517 31.700 -0.017 0.000 0.984 74 G N -1.017 107.733 108.800 -0.083 0.000 2.714 74 G HA2 0.557 4.516 3.960 -0.002 0.000 0.197 74 G HA3 0.557 4.516 3.960 -0.002 0.000 0.197 74 G C -0.140 174.723 174.900 -0.062 0.000 1.449 74 G CA -0.513 44.541 45.100 -0.076 0.000 1.065 74 G HN 0.832 nan 8.290 nan 0.000 0.575 75 G N -1.073 107.684 108.800 -0.071 0.000 3.322 75 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.686 75 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.686 75 G C 0.401 175.265 174.900 -0.060 0.000 1.015 75 G CA 0.249 45.309 45.100 -0.066 0.000 0.826 75 G HN 0.555 nan 8.290 nan 0.000 0.538 76 N N 0.552 119.212 118.700 -0.067 0.000 2.104 76 N HA -0.103 4.636 4.740 -0.002 0.000 0.190 76 N C 2.405 177.893 175.510 -0.037 0.000 1.024 76 N CA 1.213 54.231 53.050 -0.054 0.000 0.853 76 N CB -0.109 38.343 38.487 -0.058 0.000 1.008 76 N HN 0.466 nan 8.380 nan 0.000 0.424 77 L N 0.411 121.613 121.223 -0.034 0.000 2.156 77 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 77 L C 2.285 179.144 176.870 -0.018 0.000 1.095 77 L CA 1.146 55.972 54.840 -0.024 0.000 0.770 77 L CB -1.699 40.347 42.059 -0.022 0.000 0.914 77 L HN 0.150 nan 8.230 nan 0.000 0.439 78 G N -0.460 108.327 108.800 -0.022 0.000 2.421 78 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 78 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 78 G C 1.733 176.627 174.900 -0.010 0.000 1.171 78 G CA 0.891 45.981 45.100 -0.016 0.000 0.775 78 G HN 0.456 nan 8.290 nan 0.000 0.543 79 A N 0.117 122.927 122.820 -0.017 0.000 1.933 79 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 79 A C 2.306 179.885 177.584 -0.008 0.000 1.175 79 A CA 2.250 54.280 52.037 -0.011 0.000 0.628 79 A CB -0.446 18.541 19.000 -0.021 0.000 0.814 79 A HN 0.416 nan 8.150 nan 0.000 0.444 80 Q N 0.537 120.330 119.800 -0.012 0.000 2.050 80 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 80 Q C 1.819 177.820 176.000 0.001 0.000 0.980 80 Q CA 2.147 57.944 55.803 -0.011 0.000 0.840 80 Q CB -0.322 28.409 28.738 -0.012 0.000 0.898 80 Q HN 0.661 nan 8.270 nan 0.000 0.424 81 N N -0.305 118.398 118.700 0.006 0.000 2.120 81 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 81 N C 1.723 177.256 175.510 0.038 0.000 1.024 81 N CA 1.232 54.292 53.050 0.016 0.000 0.852 81 N CB -0.230 38.263 38.487 0.009 0.000 1.003 81 N HN 0.304 nan 8.380 nan 0.000 0.424 82 L N 0.892 122.140 121.223 0.043 0.000 2.046 82 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 82 L C 2.432 179.400 176.870 0.164 0.000 1.077 82 L CA 1.336 56.229 54.840 0.088 0.000 0.747 82 L CB -0.579 41.521 42.059 0.069 0.000 0.896 82 L HN 0.238 nan 8.230 nan 0.000 0.432 83 S N -0.925 114.805 115.700 0.051 0.000 2.453 83 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 83 S C 1.559 176.131 174.600 -0.046 0.000 1.005 83 S CA 0.730 58.867 58.200 -0.104 0.000 0.949 83 S CB -0.219 62.894 63.200 -0.145 0.000 0.774 83 S HN 0.487 nan 8.310 nan 0.000 0.510 84 E N 1.240 121.468 120.200 0.046 0.000 2.478 84 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 84 E C 0.189 176.857 176.600 0.112 0.000 1.045 84 E CA -0.044 56.392 56.400 0.061 0.000 0.868 84 E CB 0.304 30.023 29.700 0.031 0.000 0.885 84 E HN 0.444 nan 8.360 nan 0.000 0.505 85 S N 0.114 115.910 115.700 0.160 0.000 2.452 85 S HA 0.369 4.838 4.470 -0.002 0.000 0.284 85 S C 0.957 175.598 174.600 0.068 0.000 1.171 85 S CA -0.224 58.034 58.200 0.097 0.000 1.064 85 S CB 1.311 64.550 63.200 0.065 0.000 0.967 85 S HN 0.218 nan 8.310 nan 0.000 0.484 86 A N 5.284 128.122 122.820 0.031 0.000 1.972 86 A HA 0.124 4.443 4.320 -0.002 0.000 0.219 86 A C 2.308 179.851 177.584 -0.068 0.000 1.169 86 A CA 1.687 53.716 52.037 -0.014 0.000 0.635 86 A CB -1.139 17.862 19.000 0.001 0.000 0.810 86 A HN 1.178 nan 8.150 nan 0.000 0.446 87 A N -0.538 122.252 122.820 -0.049 0.000 1.898 87 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 87 A C 2.206 179.731 177.584 -0.097 0.000 1.181 87 A CA 1.701 53.705 52.037 -0.056 0.000 0.620 87 A CB -0.853 18.130 19.000 -0.029 0.000 0.819 87 A HN 0.366 nan 8.150 nan 0.000 0.442 88 V N 0.311 120.152 119.914 -0.121 0.000 2.343 88 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 88 V C 2.517 178.387 176.094 -0.374 0.000 1.051 88 V CA 2.358 64.554 62.300 -0.174 0.000 1.036 88 V CB -0.674 31.107 31.823 -0.071 0.000 0.654 88 V HN 0.683 nan 8.190 nan 0.000 0.451 89 K N 0.168 120.173 120.400 -0.659 0.000 2.044 89 K HA -0.300 4.019 4.320 -0.002 0.000 0.210 89 K C 2.269 178.705 176.600 -0.273 0.000 1.049 89 K CA 2.329 58.205 56.287 -0.685 0.000 0.927 89 K CB -0.206 32.015 32.500 -0.464 0.000 0.713 89 K HN 0.608 nan 8.250 nan 0.000 0.443 90 E N 0.406 120.502 120.200 -0.174 0.000 2.106 90 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 90 E C 2.046 178.603 176.600 -0.071 0.000 0.984 90 E CA 1.133 57.477 56.400 -0.093 0.000 0.806 90 E CB -0.061 29.602 29.700 -0.062 0.000 0.750 90 E HN 0.384 nan 8.360 nan 0.000 0.458 91 I N 0.877 121.402 120.570 -0.075 0.000 2.226 91 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 91 I C 2.388 178.485 176.117 -0.034 0.000 1.100 91 I CA 0.914 62.191 61.300 -0.037 0.000 1.374 91 I CB -0.153 37.825 38.000 -0.036 0.000 1.057 91 I HN 0.208 nan 8.210 nan 0.000 0.413 92 L N 0.210 121.396 121.223 -0.062 0.000 2.056 92 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 92 L C 2.541 179.397 176.870 -0.022 0.000 1.078 92 L CA 1.350 56.173 54.840 -0.029 0.000 0.749 92 L CB -0.560 41.486 42.059 -0.021 0.000 0.901 92 L HN 0.152 nan 8.230 nan 0.000 0.433 93 K N 0.195 120.567 120.400 -0.047 0.000 2.057 93 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 93 K C 2.021 178.608 176.600 -0.022 0.000 1.049 93 K CA 1.557 57.822 56.287 -0.037 0.000 0.931 93 K CB -0.054 32.416 32.500 -0.050 0.000 0.714 93 K HN 0.334 nan 8.250 nan 0.000 0.440 94 E N 0.327 120.516 120.200 -0.018 0.000 2.106 94 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 94 E C 2.096 178.700 176.600 0.007 0.000 0.984 94 E CA 0.995 57.392 56.400 -0.005 0.000 0.806 94 E CB 0.087 29.786 29.700 -0.001 0.000 0.750 94 E HN 0.169 nan 8.360 nan 0.000 0.458 95 Q N 1.078 120.886 119.800 0.015 0.000 2.046 95 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 95 Q C 1.868 177.881 176.000 0.021 0.000 0.975 95 Q CA 1.484 57.304 55.803 0.027 0.000 0.836 95 Q CB 0.038 28.798 28.738 0.036 0.000 0.896 95 Q HN 0.186 nan 8.270 nan 0.000 0.428 96 E N -0.419 119.791 120.200 0.015 0.000 2.077 96 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 96 E C 1.665 178.270 176.600 0.009 0.000 0.989 96 E CA 1.099 57.508 56.400 0.016 0.000 0.800 96 E CB -0.042 29.665 29.700 0.012 0.000 0.746 96 E HN 0.433 nan 8.360 nan 0.000 0.452 97 N N 0.816 119.516 118.700 0.001 0.000 2.120 97 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 97 N C 1.725 177.236 175.510 0.002 0.000 1.024 97 N CA 1.227 54.276 53.050 -0.002 0.000 0.852 97 N CB -0.366 38.117 38.487 -0.007 0.000 1.003 97 N HN 0.313 nan 8.380 nan 0.000 0.424 98 R N 1.196 121.699 120.500 0.005 0.000 2.319 98 R HA 0.169 4.508 4.340 -0.002 0.000 0.204 98 R C -0.258 176.048 176.300 0.009 0.000 0.954 98 R CA 0.106 56.210 56.100 0.006 0.000 1.066 98 R CB -0.159 30.145 30.300 0.005 0.000 0.991 98 R HN -0.057 nan 8.270 nan 0.000 0.486 99 K N 0.022 120.429 120.400 0.012 0.000 3.125 99 K HA -0.131 4.188 4.320 -0.002 0.000 0.268 99 K C -0.078 176.533 176.600 0.018 0.000 1.078 99 K CA 0.550 56.846 56.287 0.015 0.000 0.775 99 K CB -1.671 30.836 32.500 0.012 0.000 1.253 99 K HN 0.630 nan 8.250 nan 0.000 0.486 100 G N 0.413 109.226 108.800 0.022 0.000 2.434 100 G HA2 0.569 4.528 3.960 -0.002 0.000 0.330 100 G HA3 0.569 4.528 3.960 -0.002 0.000 0.330 100 G C -0.549 174.369 174.900 0.029 0.000 1.155 100 G CA -0.922 44.194 45.100 0.027 0.000 0.917 100 G HN 0.123 nan 8.290 nan 0.000 0.493 101 L N 0.580 121.819 121.223 0.026 0.000 2.453 101 L HA 0.468 4.807 4.340 -0.002 0.000 0.272 101 L C -0.201 176.686 176.870 0.029 0.000 1.182 101 L CA 0.154 55.008 54.840 0.022 0.000 0.858 101 L CB 0.354 42.416 42.059 0.005 0.000 1.120 101 L HN 0.325 nan 8.230 nan 0.000 0.474 102 I N 5.015 125.608 120.570 0.038 0.000 2.436 102 I HA 0.615 4.784 4.170 -0.002 0.000 0.289 102 I C -0.416 175.742 176.117 0.068 0.000 1.010 102 I CA -0.575 60.755 61.300 0.050 0.000 1.098 102 I CB 1.749 39.785 38.000 0.060 0.000 1.266 102 I HN 0.750 nan 8.210 nan 0.000 0.434 103 A N 5.164 128.038 122.820 0.090 0.000 2.330 103 A HA 0.946 5.265 4.320 -0.002 0.000 0.313 103 A C -0.834 176.948 177.584 0.329 0.000 1.124 103 A CA -0.491 51.660 52.037 0.190 0.000 0.774 103 A CB 1.466 20.464 19.000 -0.002 0.000 1.198 103 A HN 0.804 nan 8.150 nan 0.000 0.465 104 A N 2.298 125.314 122.820 0.327 0.000 2.455 104 A HA 0.747 5.066 4.320 -0.002 0.000 0.300 104 A C -1.014 176.468 177.584 -0.170 0.000 1.040 104 A CA -0.316 51.784 52.037 0.105 0.000 0.697 104 A CB 0.939 19.963 19.000 0.041 0.000 1.265 104 A HN 1.356 nan 8.150 nan 0.000 0.407 105 I N 2.100 122.429 120.570 -0.401 0.000 2.530 105 I HA 0.546 4.715 4.170 -0.002 0.000 0.297 105 I C 0.748 176.703 176.117 -0.270 0.000 1.011 105 I CA 0.252 61.198 61.300 -0.590 0.000 1.107 105 I CB 1.421 38.759 38.000 -1.104 0.000 1.285 105 I HN 1.468 nan 8.210 nan 0.000 0.436 106 C N 4.393 123.588 119.300 -0.176 0.000 5.815 106 C HA -0.305 4.154 4.460 -0.002 0.000 0.324 106 C C 2.110 177.098 174.990 -0.004 0.000 2.404 106 C CA 0.989 59.981 59.018 -0.043 0.000 2.172 106 C CB -1.785 25.927 27.740 -0.048 0.000 3.235 106 C HN 1.058 nan 8.230 nan 0.000 0.309 107 A N 1.191 123.990 122.820 -0.034 0.000 2.218 107 A HA 0.440 4.759 4.320 -0.002 0.000 0.209 107 A C 2.226 179.790 177.584 -0.033 0.000 1.168 107 A CA 1.958 53.979 52.037 -0.026 0.000 0.804 107 A CB -1.017 17.959 19.000 -0.039 0.000 0.834 107 A HN 2.108 nan 8.150 nan 0.000 0.482 108 G N 1.377 110.145 108.800 -0.052 0.000 2.505 108 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 108 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 108 G C -0.346 174.538 174.900 -0.026 0.000 1.145 108 G CA 1.395 46.471 45.100 -0.040 0.000 0.761 108 G HN 0.509 nan 8.290 nan 0.000 0.571 109 P HA -0.043 nan 4.420 nan 0.000 0.225 109 P C 2.126 179.397 177.300 -0.048 0.000 1.148 109 P CA 1.777 64.841 63.100 -0.059 0.000 0.779 109 P CB -0.287 31.351 31.700 -0.105 0.000 0.780 110 T N -3.347 111.193 114.554 -0.022 0.000 2.962 110 T HA -0.039 4.310 4.350 -0.002 0.000 0.270 110 T C 1.814 176.517 174.700 0.004 0.000 1.088 110 T CA 1.031 63.132 62.100 0.002 0.000 1.127 110 T CB -0.918 67.952 68.868 0.003 0.000 0.883 110 T HN 0.006 nan 8.240 nan 0.000 0.493 111 A N 1.553 124.373 122.820 0.001 0.000 1.969 111 A HA 0.241 4.560 4.320 -0.002 0.000 0.218 111 A C 2.366 179.983 177.584 0.054 0.000 1.169 111 A CA 0.910 52.944 52.037 -0.006 0.000 0.635 111 A CB -0.728 18.308 19.000 0.060 0.000 0.810 111 A HN 0.565 nan 8.150 nan 0.000 0.445 112 L N -1.011 120.270 121.223 0.098 0.000 2.046 112 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 112 L C 2.546 179.585 176.870 0.282 0.000 1.077 112 L CA 1.211 56.158 54.840 0.180 0.000 0.747 112 L CB -0.687 41.459 42.059 0.144 0.000 0.896 112 L HN 0.465 nan 8.230 nan 0.000 0.432 113 L N 0.590 121.990 121.223 0.296 0.000 2.012 113 L HA -0.163 4.177 4.340 -0.002 0.000 0.210 113 L C 2.678 179.688 176.870 0.233 0.000 1.073 113 L CA 2.075 57.185 54.840 0.450 0.000 0.748 113 L CB -0.785 41.483 42.059 0.349 0.000 0.891 113 L HN 0.145 nan 8.230 nan 0.000 0.431 114 A N -1.454 121.376 122.820 0.016 0.000 1.940 114 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 114 A C 1.890 179.352 177.584 -0.203 0.000 1.176 114 A CA 1.890 53.827 52.037 -0.167 0.000 0.631 114 A CB -0.883 17.884 19.000 -0.388 0.000 0.814 114 A HN 0.718 nan 8.150 nan 0.000 0.446 115 H N -0.661 118.437 119.070 0.046 0.000 2.529 115 H HA 0.211 4.767 4.556 -0.001 0.000 0.277 115 H C -0.271 174.998 175.328 -0.100 0.000 1.004 115 H CA 0.440 56.480 56.048 -0.014 0.000 1.167 115 H CB -0.103 29.657 29.762 -0.003 0.000 1.445 115 H HN 0.654 nan 8.280 nan 0.000 0.554 116 E N 0.692 120.843 120.200 -0.081 0.000 2.320 116 E HA -0.157 4.192 4.350 -0.002 0.000 0.234 116 E C -0.542 175.711 176.600 -0.578 0.000 1.183 116 E CA 0.113 56.142 56.400 -0.618 0.000 0.713 116 E CB -1.142 28.199 29.700 -0.599 0.000 1.226 116 E HN 0.300 nan 8.360 nan 0.000 0.382 117 I N 0.412 120.892 120.570 -0.150 0.000 2.336 117 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 117 I C 1.627 177.854 176.117 0.184 0.000 0.991 117 I CA 0.916 62.217 61.300 0.003 0.000 1.227 117 I CB 0.805 38.868 38.000 0.104 0.000 1.366 117 I HN 0.393 nan 8.210 nan 0.000 0.466 118 G N 5.665 114.546 108.800 0.134 0.000 2.160 118 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.251 118 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.251 118 G C 0.317 175.450 174.900 0.387 0.000 1.008 118 G CA -0.359 44.901 45.100 0.267 0.000 0.724 118 G HN 0.546 nan 8.290 nan 0.000 0.514 119 F N 0.024 119.951 119.950 -0.037 0.000 2.602 119 F HA 0.298 4.824 4.527 -0.001 0.000 0.367 119 F C 1.811 177.555 175.800 -0.094 0.000 1.126 119 F CA 1.070 58.906 58.000 -0.273 0.000 1.321 119 F CB 0.810 39.659 39.000 -0.253 0.000 1.094 119 F HN 0.617 nan 8.300 nan 0.000 0.594 120 G N 1.856 110.679 108.800 0.038 0.000 2.195 120 G HA2 -0.262 3.698 3.960 -0.002 0.000 0.246 120 G HA3 -0.262 3.698 3.960 -0.002 0.000 0.246 120 G C -0.018 174.959 174.900 0.128 0.000 0.984 120 G CA -0.061 45.082 45.100 0.073 0.000 0.633 120 G HN 0.597 nan 8.290 nan 0.000 0.525 121 S N 0.272 116.109 115.700 0.229 0.000 2.601 121 S HA 0.506 4.975 4.470 -0.002 0.000 0.271 121 S C 0.376 175.114 174.600 0.229 0.000 1.305 121 S CA -0.215 58.123 58.200 0.230 0.000 1.022 121 S CB 1.725 65.092 63.200 0.278 0.000 0.940 121 S HN 0.557 nan 8.310 nan 0.000 0.525 122 K N 1.658 122.134 120.400 0.128 0.000 2.298 122 K HA 0.435 4.755 4.320 -0.002 0.000 0.280 122 K C -0.569 176.051 176.600 0.033 0.000 1.032 122 K CA -0.374 55.958 56.287 0.074 0.000 0.958 122 K CB 0.305 32.823 32.500 0.030 0.000 0.978 122 K HN 0.474 nan 8.250 nan 0.000 0.472 123 V N -0.643 119.245 119.914 -0.044 0.000 3.147 123 V HA 0.641 4.760 4.120 -0.002 0.000 0.306 123 V C -0.795 175.091 176.094 -0.346 0.000 1.209 123 V CA -0.804 61.409 62.300 -0.145 0.000 1.023 123 V CB 1.688 33.391 31.823 -0.200 0.000 1.059 123 V HN 0.815 nan 8.190 nan 0.000 0.435 124 T N 1.191 115.546 114.554 -0.332 0.000 2.907 124 T HA 0.941 5.290 4.350 -0.002 0.000 0.290 124 T C -0.303 174.271 174.700 -0.210 0.000 1.066 124 T CA 0.493 62.294 62.100 -0.498 0.000 1.012 124 T CB 1.872 70.519 68.868 -0.367 0.000 1.184 124 T HN 1.845 nan 8.240 nan 0.000 0.522 125 T N -0.789 113.729 114.554 -0.061 0.000 2.731 125 T HA 0.422 4.771 4.350 -0.002 0.000 0.300 125 T C -0.674 174.084 174.700 0.095 0.000 1.283 125 T CA -0.812 61.327 62.100 0.065 0.000 1.005 125 T CB 0.703 69.671 68.868 0.167 0.000 1.420 125 T HN 0.729 nan 8.240 nan 0.000 0.503 126 H N 1.464 120.542 119.070 0.014 0.000 2.948 126 H HA 0.146 4.702 4.556 -0.002 0.000 0.351 126 H C -1.746 173.620 175.328 0.064 0.000 1.079 126 H CA -0.743 55.316 56.048 0.018 0.000 1.407 126 H CB 1.240 30.995 29.762 -0.012 0.000 1.373 126 H HN 0.306 nan 8.280 nan 0.000 0.605 127 P HA -0.166 nan 4.420 nan 0.000 0.217 127 P C 1.624 178.987 177.300 0.105 0.000 1.151 127 P CA 1.318 64.401 63.100 -0.027 0.000 0.849 127 P CB 0.121 31.740 31.700 -0.135 0.000 0.787 128 L N -2.025 119.414 121.223 0.360 0.000 2.478 128 L HA 0.031 4.370 4.340 -0.002 0.000 0.223 128 L C 2.075 179.002 176.870 0.095 0.000 1.140 128 L CA 0.768 55.722 54.840 0.190 0.000 0.842 128 L CB -0.671 41.482 42.059 0.157 0.000 0.953 128 L HN -0.052 nan 8.230 nan 0.000 0.452 129 A N -0.331 122.561 122.820 0.120 0.000 2.308 129 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 129 A C 2.213 179.809 177.584 0.021 0.000 1.216 129 A CA 0.129 52.201 52.037 0.058 0.000 0.864 129 A CB -0.064 18.979 19.000 0.072 0.000 0.902 129 A HN 0.274 nan 8.150 nan 0.000 0.499 130 K N 0.664 121.041 120.400 -0.038 0.000 2.032 130 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 130 K C 1.045 177.528 176.600 -0.196 0.000 1.048 130 K CA 2.095 58.233 56.287 -0.250 0.000 0.927 130 K CB -0.202 31.959 32.500 -0.566 0.000 0.712 130 K HN 0.276 nan 8.250 nan 0.000 0.441 131 D N 0.507 120.827 120.400 -0.134 0.000 2.117 131 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 131 D C 1.787 178.058 176.300 -0.048 0.000 0.987 131 D CA 1.194 55.137 54.000 -0.095 0.000 0.829 131 D CB -0.080 40.679 40.800 -0.068 0.000 0.961 131 D HN 0.343 nan 8.370 nan 0.000 0.460 132 K N -0.099 120.287 120.400 -0.024 0.000 2.026 132 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 132 K C 2.040 178.660 176.600 0.033 0.000 1.048 132 K CA 0.953 57.243 56.287 0.005 0.000 0.929 132 K CB -0.106 32.398 32.500 0.006 0.000 0.713 132 K HN -0.064 nan 8.250 nan 0.000 0.439 133 M N 0.272 119.893 119.600 0.035 0.000 2.213 133 M HA -0.060 4.419 4.480 -0.002 0.000 0.263 133 M C 1.372 177.754 176.300 0.138 0.000 1.062 133 M CA 1.454 56.801 55.300 0.078 0.000 1.105 133 M CB 0.102 32.745 32.600 0.071 0.000 1.385 133 M HN 0.151 nan 8.290 nan 0.000 0.417 134 M N 0.021 119.655 119.600 0.057 0.000 2.495 134 M HA 0.136 4.615 4.480 -0.002 0.000 0.237 134 M C 0.292 176.593 176.300 0.002 0.000 1.131 134 M CA 0.030 55.356 55.300 0.043 0.000 1.032 134 M CB -1.609 30.963 32.600 -0.046 0.000 1.513 134 M HN 0.195 nan 8.290 nan 0.000 0.488 135 N N 1.734 120.447 118.700 0.022 0.000 2.429 135 N HA 0.118 4.857 4.740 -0.002 0.000 0.271 135 N C 1.131 176.629 175.510 -0.019 0.000 1.272 135 N CA 1.551 54.603 53.050 0.003 0.000 0.921 135 N CB 0.298 38.803 38.487 0.031 0.000 1.128 135 N HN 0.569 nan 8.380 nan 0.000 0.481 136 G N 2.355 111.080 108.800 -0.125 0.000 2.213 136 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.236 136 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.236 136 G C 0.742 175.282 174.900 -0.600 0.000 0.991 136 G CA 0.234 45.133 45.100 -0.334 0.000 0.629 136 G HN 1.513 nan 8.290 nan 0.000 0.517 137 G N -0.327 108.251 108.800 -0.370 0.000 2.273 137 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.280 137 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.280 137 G C 0.614 175.250 174.900 -0.440 0.000 1.047 137 G CA 1.232 46.147 45.100 -0.309 0.000 0.869 137 G HN 0.993 nan 8.290 nan 0.000 0.502 138 H N -1.753 117.078 119.070 -0.400 0.000 2.548 138 H HA 0.201 4.756 4.556 -0.001 0.000 0.268 138 H C 0.542 175.369 175.328 -0.835 0.000 0.975 138 H CA 1.022 56.569 56.048 -0.834 0.000 1.195 138 H CB 0.374 29.042 29.762 -1.824 0.000 1.397 138 H HN 0.638 nan 8.280 nan 0.000 0.572 139 Y N -0.841 119.411 120.300 -0.080 0.000 2.576 139 Y HA 0.288 4.837 4.550 -0.002 0.000 0.346 139 Y C 0.500 176.416 175.900 0.027 0.000 1.018 139 Y CA -0.926 57.181 58.100 0.011 0.000 1.050 139 Y CB 1.639 40.136 38.460 0.061 0.000 1.280 139 Y HN -0.279 nan 8.280 nan 0.000 0.474 140 T N 1.026 115.705 114.554 0.209 0.000 2.875 140 T HA 0.323 4.673 4.350 -0.002 0.000 0.284 140 T C -1.449 173.361 174.700 0.183 0.000 0.995 140 T CA -0.255 61.936 62.100 0.152 0.000 1.060 140 T CB 0.141 69.064 68.868 0.092 0.000 0.967 140 T HN 0.466 nan 8.240 nan 0.000 0.476 141 Y N 3.002 123.328 120.300 0.045 0.000 2.334 141 Y HA 0.559 5.108 4.550 -0.002 0.000 0.328 141 Y C 0.302 176.210 175.900 0.014 0.000 1.130 141 Y CA -0.168 57.947 58.100 0.024 0.000 1.163 141 Y CB 1.419 39.886 38.460 0.011 0.000 1.207 141 Y HN 0.598 nan 8.280 nan 0.000 0.471 142 S N 2.968 118.361 115.700 -0.512 0.000 2.536 142 S HA 0.363 4.832 4.470 -0.002 0.000 0.298 142 S C -0.201 174.153 174.600 -0.410 0.000 1.083 142 S CA -0.643 57.363 58.200 -0.324 0.000 0.995 142 S CB 1.163 64.217 63.200 -0.244 0.000 1.058 142 S HN 0.840 nan 8.310 nan 0.000 0.488 143 E N 1.584 121.703 120.200 -0.134 0.000 2.476 143 E HA 0.149 4.498 4.350 -0.002 0.000 0.196 143 E C -0.302 176.255 176.600 -0.072 0.000 1.029 143 E CA -0.270 56.089 56.400 -0.068 0.000 0.896 143 E CB 0.186 29.899 29.700 0.022 0.000 1.012 143 E HN 0.487 nan 8.360 nan 0.000 0.475 144 N N 1.381 120.029 118.700 -0.087 0.000 2.441 144 N HA 0.008 4.747 4.740 -0.002 0.000 0.251 144 N C 0.927 176.402 175.510 -0.057 0.000 1.242 144 N CA 0.305 53.322 53.050 -0.056 0.000 0.898 144 N CB 0.680 39.139 38.487 -0.047 0.000 1.100 144 N HN 0.127 nan 8.380 nan 0.000 0.443 145 R N 0.140 120.624 120.500 -0.027 0.000 2.115 145 R HA -0.034 4.305 4.340 -0.002 0.000 0.230 145 R C 0.279 176.580 176.300 0.001 0.000 1.111 145 R CA 0.865 56.956 56.100 -0.015 0.000 0.976 145 R CB 0.038 30.342 30.300 0.007 0.000 0.870 145 R HN 0.497 nan 8.270 nan 0.000 0.445 146 V N -0.683 119.241 119.914 0.017 0.000 2.569 146 V HA 0.431 4.550 4.120 -0.002 0.000 0.301 146 V C -1.199 174.910 176.094 0.024 0.000 1.044 146 V CA -1.210 61.121 62.300 0.052 0.000 0.874 146 V CB 2.055 33.939 31.823 0.102 0.000 1.002 146 V HN -0.137 nan 8.190 nan 0.000 0.424 147 E N 3.355 123.563 120.200 0.013 0.000 2.171 147 E HA 0.595 4.944 4.350 -0.002 0.000 0.271 147 E C -0.833 175.779 176.600 0.020 0.000 0.916 147 E CA -0.447 55.947 56.400 -0.009 0.000 0.774 147 E CB 1.907 31.570 29.700 -0.061 0.000 1.128 147 E HN 0.844 nan 8.360 nan 0.000 0.403 148 K N 3.627 124.038 120.400 0.019 0.000 2.502 148 K HA 0.320 4.639 4.320 -0.002 0.000 0.254 148 K C -1.552 175.064 176.600 0.026 0.000 0.947 148 K CA -0.675 55.628 56.287 0.027 0.000 0.834 148 K CB 1.016 33.529 32.500 0.022 0.000 1.112 148 K HN 0.383 nan 8.250 nan 0.000 0.427 149 D N 3.882 124.304 120.400 0.036 0.000 2.438 149 D HA 0.336 4.975 4.640 -0.002 0.000 0.257 149 D C 0.696 177.024 176.300 0.047 0.000 1.148 149 D CA 0.835 54.861 54.000 0.043 0.000 0.902 149 D CB 0.963 41.797 40.800 0.056 0.000 1.062 149 D HN 0.845 nan 8.370 nan 0.000 0.518 150 G N 3.161 111.983 108.800 0.036 0.000 2.602 150 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.310 150 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.310 150 G C 0.825 175.745 174.900 0.033 0.000 1.183 150 G CA 0.484 45.604 45.100 0.034 0.000 0.979 150 G HN 0.534 nan 8.290 nan 0.000 0.545 151 L N 1.143 122.390 121.223 0.040 0.000 2.629 151 L HA 0.386 4.725 4.340 -0.002 0.000 0.230 151 L C 0.182 177.082 176.870 0.050 0.000 1.151 151 L CA -0.166 54.697 54.840 0.038 0.000 0.924 151 L CB 0.041 42.121 42.059 0.035 0.000 1.137 151 L HN 0.231 nan 8.230 nan 0.000 0.457 152 I N 1.345 121.952 120.570 0.061 0.000 2.382 152 I HA 0.296 4.465 4.170 -0.002 0.000 0.286 152 I C -0.579 175.577 176.117 0.065 0.000 1.002 152 I CA -0.288 61.056 61.300 0.073 0.000 1.135 152 I CB 1.992 40.052 38.000 0.100 0.000 1.288 152 I HN -0.025 nan 8.210 nan 0.000 0.448 153 L N 7.680 128.949 121.223 0.077 0.000 2.333 153 L HA 0.650 4.989 4.340 -0.002 0.000 0.280 153 L C -0.126 176.852 176.870 0.179 0.000 1.004 153 L CA -0.007 54.892 54.840 0.099 0.000 0.820 153 L CB 1.678 43.771 42.059 0.057 0.000 1.247 153 L HN 0.791 nan 8.230 nan 0.000 0.416 154 T N 0.501 115.139 114.554 0.140 0.000 2.901 154 T HA 0.826 5.175 4.350 -0.002 0.000 0.293 154 T C -0.390 174.343 174.700 0.055 0.000 1.084 154 T CA -0.227 61.921 62.100 0.080 0.000 1.008 154 T CB 1.923 70.770 68.868 -0.034 0.000 1.170 154 T HN 0.672 nan 8.240 nan 0.000 0.509 155 S N 0.186 115.823 115.700 -0.104 0.000 2.880 155 S HA 0.566 5.035 4.470 -0.002 0.000 0.308 155 S C 0.076 174.582 174.600 -0.157 0.000 1.195 155 S CA -1.043 57.088 58.200 -0.114 0.000 0.866 155 S CB 1.521 64.663 63.200 -0.097 0.000 1.254 155 S HN 0.794 nan 8.310 nan 0.000 0.571 156 R N -0.316 120.111 120.500 -0.121 0.000 2.342 156 R HA 0.494 4.833 4.340 -0.002 0.000 0.204 156 R C 0.888 177.172 176.300 -0.026 0.000 0.882 156 R CA 0.513 56.565 56.100 -0.079 0.000 1.041 156 R CB 0.846 31.094 30.300 -0.088 0.000 1.188 156 R HN 0.870 nan 8.270 nan 0.000 0.598 157 G N 0.013 108.792 108.800 -0.034 0.000 2.342 157 G HA2 0.151 4.110 3.960 -0.002 0.000 0.297 157 G HA3 0.151 4.110 3.960 -0.002 0.000 0.297 157 G C -2.646 172.253 174.900 -0.000 0.000 1.313 157 G CA -0.866 44.264 45.100 0.050 0.000 0.830 157 G HN -0.346 nan 8.290 nan 0.000 0.506 158 P HA -0.031 nan 4.420 nan 0.000 0.216 158 P C 1.942 179.259 177.300 0.028 0.000 1.153 158 P CA 2.055 65.156 63.100 0.001 0.000 0.858 158 P CB 0.117 31.825 31.700 0.014 0.000 0.789 159 G N -1.394 107.437 108.800 0.052 0.000 2.679 159 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.212 159 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.212 159 G C 1.079 176.033 174.900 0.089 0.000 1.137 159 G CA 1.214 46.362 45.100 0.080 0.000 0.787 159 G HN 0.392 nan 8.290 nan 0.000 0.534 160 T N -3.503 111.086 114.554 0.058 0.000 3.092 160 T HA 0.246 4.595 4.350 -0.002 0.000 0.258 160 T C 2.078 176.838 174.700 0.100 0.000 1.031 160 T CA 0.646 62.790 62.100 0.073 0.000 0.925 160 T CB 0.434 69.318 68.868 0.027 0.000 1.036 160 T HN -0.002 nan 8.240 nan 0.000 0.544 161 S N 1.106 116.841 115.700 0.058 0.000 2.383 161 S HA 0.090 4.559 4.470 -0.002 0.000 0.227 161 S C 1.224 175.849 174.600 0.043 0.000 1.026 161 S CA 0.909 59.123 58.200 0.022 0.000 0.981 161 S CB -0.503 62.622 63.200 -0.125 0.000 0.818 161 S HN 0.568 nan 8.310 nan 0.000 0.472 162 F N 1.822 121.830 119.950 0.097 0.000 2.146 162 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 162 F C 2.453 178.301 175.800 0.080 0.000 1.096 162 F CA 1.095 59.141 58.000 0.076 0.000 1.275 162 F CB -0.405 38.622 39.000 0.046 0.000 1.008 162 F HN 0.200 nan 8.300 nan 0.000 0.480 163 E N -0.340 120.021 120.200 0.268 0.000 2.077 163 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 163 E C 1.965 178.673 176.600 0.181 0.000 0.989 163 E CA 1.447 57.955 56.400 0.179 0.000 0.800 163 E CB -0.415 29.370 29.700 0.141 0.000 0.746 163 E HN 0.383 nan 8.360 nan 0.000 0.452 164 F N 1.525 121.494 119.950 0.031 0.000 2.069 164 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 164 F C 2.182 177.985 175.800 0.004 0.000 1.113 164 F CA 1.640 59.643 58.000 0.005 0.000 1.214 164 F CB -0.528 38.464 39.000 -0.014 0.000 0.978 164 F HN -0.031 nan 8.300 nan 0.000 0.474 165 A N 0.557 123.371 122.820 -0.010 0.000 1.902 165 A HA -0.126 4.194 4.320 -0.002 0.000 0.217 165 A C 2.298 179.826 177.584 -0.092 0.000 1.181 165 A CA 1.822 53.775 52.037 -0.139 0.000 0.623 165 A CB -1.236 17.746 19.000 -0.030 0.000 0.818 165 A HN 0.511 nan 8.150 nan 0.000 0.443 166 L N -0.903 120.324 121.223 0.006 0.000 2.201 166 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 166 L C 2.992 179.846 176.870 -0.025 0.000 1.105 166 L CA 0.741 55.588 54.840 0.012 0.000 0.775 166 L CB -0.416 41.679 42.059 0.060 0.000 0.913 166 L HN 0.439 nan 8.230 nan 0.000 0.440 167 A N 0.421 123.214 122.820 -0.044 0.000 1.930 167 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 167 A C 2.202 179.720 177.584 -0.110 0.000 1.175 167 A CA 1.296 53.299 52.037 -0.058 0.000 0.627 167 A CB -0.529 18.451 19.000 -0.033 0.000 0.815 167 A HN 0.330 nan 8.150 nan 0.000 0.443 168 I N -0.454 119.993 120.570 -0.204 0.000 2.179 168 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 168 I C 2.354 178.404 176.117 -0.112 0.000 1.088 168 I CA 1.226 62.404 61.300 -0.204 0.000 1.357 168 I CB -0.426 37.382 38.000 -0.319 0.000 1.051 168 I HN 0.148 nan 8.210 nan 0.000 0.409 169 V N 0.780 120.641 119.914 -0.088 0.000 2.287 169 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 169 V C 2.509 178.583 176.094 -0.033 0.000 1.053 169 V CA 2.319 64.591 62.300 -0.047 0.000 1.027 169 V CB -0.680 31.127 31.823 -0.026 0.000 0.646 169 V HN 0.507 nan 8.190 nan 0.000 0.447 170 E N 0.168 120.350 120.200 -0.031 0.000 2.077 170 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 170 E C 2.216 178.803 176.600 -0.022 0.000 0.989 170 E CA 1.308 57.696 56.400 -0.020 0.000 0.800 170 E CB -0.264 29.427 29.700 -0.014 0.000 0.746 170 E HN 0.563 nan 8.360 nan 0.000 0.452 171 A N 0.273 123.074 122.820 -0.032 0.000 1.933 171 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 171 A C 1.967 179.538 177.584 -0.021 0.000 1.175 171 A CA 1.101 53.122 52.037 -0.026 0.000 0.628 171 A CB -0.262 18.716 19.000 -0.036 0.000 0.814 171 A HN 0.284 nan 8.150 nan 0.000 0.444 172 L N -1.020 120.188 121.223 -0.025 0.000 2.221 172 L HA 0.146 4.486 4.340 -0.002 0.000 0.202 172 L C 1.387 178.250 176.870 -0.011 0.000 1.074 172 L CA 1.397 56.227 54.840 -0.017 0.000 0.795 172 L CB -0.424 41.623 42.059 -0.019 0.000 0.960 172 L HN 0.273 nan 8.230 nan 0.000 0.458 173 N N -0.934 117.759 118.700 -0.012 0.000 2.181 173 N HA 0.345 5.084 4.740 -0.002 0.000 0.207 173 N C 0.454 175.961 175.510 -0.006 0.000 1.182 173 N CA 0.830 53.875 53.050 -0.008 0.000 0.893 173 N CB 1.160 39.643 38.487 -0.007 0.000 1.032 173 N HN 0.231 nan 8.380 nan 0.000 0.513 174 G N 0.940 109.736 108.800 -0.008 0.000 2.707 174 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.686 174 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.686 174 G C 0.332 175.230 174.900 -0.004 0.000 1.315 174 G CA -0.395 44.702 45.100 -0.005 0.000 0.832 174 G HN 0.079 nan 8.290 nan 0.000 0.573 175 K N -0.099 120.300 120.400 -0.002 0.000 2.097 175 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 175 K C 2.286 178.886 176.600 0.000 0.000 1.049 175 K CA 1.664 57.951 56.287 -0.001 0.000 0.933 175 K CB -0.004 32.496 32.500 -0.000 0.000 0.717 175 K HN 0.641 nan 8.250 nan 0.000 0.442 176 E N 0.818 121.018 120.200 -0.000 0.000 2.072 176 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 176 E C 1.925 178.525 176.600 0.001 0.000 0.985 176 E CA 0.900 57.301 56.400 0.000 0.000 0.801 176 E CB 0.210 29.910 29.700 0.000 0.000 0.750 176 E HN -0.005 nan 8.360 nan 0.000 0.452 177 V N 1.256 121.170 119.914 0.001 0.000 2.295 177 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 177 V C 2.468 178.564 176.094 0.004 0.000 1.049 177 V CA 1.774 64.075 62.300 0.002 0.000 1.024 177 V CB -0.749 31.075 31.823 0.000 0.000 0.648 177 V HN 0.445 nan 8.190 nan 0.000 0.447 178 A N 0.048 122.869 122.820 0.003 0.000 1.908 178 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 178 A C 2.421 180.011 177.584 0.009 0.000 1.181 178 A CA 2.244 54.285 52.037 0.006 0.000 0.627 178 A CB -0.810 18.192 19.000 0.003 0.000 0.818 178 A HN 0.582 nan 8.150 nan 0.000 0.445 179 A N -0.790 122.033 122.820 0.006 0.000 1.902 179 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 179 A C 2.114 179.700 177.584 0.004 0.000 1.181 179 A CA 1.682 53.722 52.037 0.004 0.000 0.623 179 A CB -0.554 18.448 19.000 0.002 0.000 0.818 179 A HN 0.661 nan 8.150 nan 0.000 0.443 180 Q N -0.605 119.198 119.800 0.004 0.000 2.084 180 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 180 Q C 2.087 178.091 176.000 0.008 0.000 0.978 180 Q CA 1.610 57.416 55.803 0.005 0.000 0.844 180 Q CB -0.322 28.419 28.738 0.004 0.000 0.898 180 Q HN 0.474 nan 8.270 nan 0.000 0.426 181 V N 1.182 121.104 119.914 0.013 0.000 2.427 181 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 181 V C 2.232 178.341 176.094 0.024 0.000 1.051 181 V CA 1.757 64.070 62.300 0.022 0.000 1.048 181 V CB -0.440 31.399 31.823 0.027 0.000 0.666 181 V HN 0.308 nan 8.190 nan 0.000 0.456 182 K N 0.331 120.743 120.400 0.019 0.000 2.057 182 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 182 K C 2.211 178.804 176.600 -0.011 0.000 1.049 182 K CA 1.488 57.781 56.287 0.009 0.000 0.931 182 K CB -0.319 32.185 32.500 0.006 0.000 0.714 182 K HN 0.414 nan 8.250 nan 0.000 0.440 183 A N 1.615 124.430 122.820 -0.008 0.000 1.883 183 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 183 A C -0.519 177.053 177.584 -0.020 0.000 1.186 183 A CA 1.250 53.278 52.037 -0.016 0.000 0.624 183 A CB -1.496 17.498 19.000 -0.010 0.000 0.822 183 A HN 0.368 nan 8.150 nan 0.000 0.444 184 P HA 0.007 nan 4.420 nan 0.000 0.234 184 P C 0.966 178.255 177.300 -0.019 0.000 1.167 184 P CA 0.511 63.605 63.100 -0.010 0.000 0.763 184 P CB -0.046 31.655 31.700 0.003 0.000 0.835 185 L N -1.600 119.602 121.223 -0.035 0.000 2.395 185 L HA -0.019 4.320 4.340 -0.002 0.000 0.218 185 L C 0.475 177.270 176.870 -0.125 0.000 1.130 185 L CA 0.120 54.916 54.840 -0.073 0.000 0.826 185 L CB -0.524 41.470 42.059 -0.107 0.000 0.941 185 L HN -0.243 nan 8.230 nan 0.000 0.451 186 V N -0.229 119.625 119.914 -0.099 0.000 5.658 186 V HA -0.274 3.845 4.120 -0.002 0.000 0.312 186 V C 0.402 176.408 176.094 -0.147 0.000 0.480 186 V CA 0.347 62.588 62.300 -0.098 0.000 0.684 186 V CB -2.570 29.210 31.823 -0.071 0.000 0.426 186 V HN 0.239 nan 8.190 nan 0.000 1.241 187 L N -0.024 121.092 121.223 -0.177 0.000 2.453 187 L HA 0.445 4.784 4.340 -0.002 0.000 0.261 187 L C 0.672 177.475 176.870 -0.111 0.000 1.179 187 L CA 0.060 54.782 54.840 -0.196 0.000 0.813 187 L CB 0.690 42.619 42.059 -0.216 0.000 1.110 187 L HN 0.368 nan 8.230 nan 0.000 0.466 188 K N 0.000 120.346 120.400 -0.091 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 188 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 188 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543