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 1eo4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXKSSLKTY DATA SEQUENCE NIXXLNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQXRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.523 174.600 -0.129 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 L N 1.467 122.466 121.223 -0.374 0.000 2.012 3 L HA 0.105 4.453 4.340 0.013 0.000 0.210 3 L C 2.611 179.270 176.870 -0.352 0.000 1.073 3 L CA 2.387 56.764 54.840 -0.773 0.000 0.748 3 L CB -0.808 40.915 42.059 -0.560 0.000 0.891 3 L HN 0.869 nan 8.230 nan 0.000 0.431 4 R N -0.498 119.855 120.500 -0.244 0.000 2.070 4 R HA -0.177 4.171 4.340 0.013 0.000 0.233 4 R C 2.450 178.558 176.300 -0.320 0.000 1.137 4 R CA 1.961 57.801 56.100 -0.433 0.000 0.945 4 R CB -0.434 29.471 30.300 -0.659 0.000 0.845 4 R HN 0.709 nan 8.270 nan 0.000 0.430 5 S N 0.284 115.854 115.700 -0.217 0.000 2.382 5 S HA -0.140 4.338 4.470 0.013 0.000 0.228 5 S C 1.462 175.994 174.600 -0.114 0.000 1.027 5 S CA 1.484 59.591 58.200 -0.155 0.000 0.991 5 S CB -0.304 62.837 63.200 -0.098 0.000 0.823 5 S HN 0.329 nan 8.310 nan 0.000 0.469 6 D N 1.221 121.568 120.400 -0.088 0.000 2.144 6 D HA 0.040 4.688 4.640 0.013 0.000 0.200 6 D C 1.846 178.111 176.300 -0.058 0.000 0.978 6 D CA 0.592 54.575 54.000 -0.028 0.000 0.833 6 D CB -0.477 40.373 40.800 0.083 0.000 0.961 6 D HN 0.312 nan 8.370 nan 0.000 0.470 7 L N 0.594 121.747 121.223 -0.116 0.000 1.994 7 L HA -0.089 4.259 4.340 0.013 0.000 0.208 7 L C 2.079 178.896 176.870 -0.089 0.000 1.071 7 L CA 1.276 56.055 54.840 -0.101 0.000 0.745 7 L CB -0.786 41.205 42.059 -0.113 0.000 0.892 7 L HN -0.030 nan 8.230 nan 0.000 0.431 8 I N -0.123 120.370 120.570 -0.128 0.000 2.286 8 I HA -0.285 3.893 4.170 0.013 0.000 0.248 8 I C 2.189 178.291 176.117 -0.025 0.000 1.115 8 I CA 1.461 62.706 61.300 -0.092 0.000 1.392 8 I CB -0.712 37.206 38.000 -0.138 0.000 1.065 8 I HN 0.424 nan 8.210 nan 0.000 0.418 9 N N 0.333 119.006 118.700 -0.045 0.000 2.043 9 N HA -0.202 4.546 4.740 0.013 0.000 0.193 9 N C 1.946 177.488 175.510 0.054 0.000 1.037 9 N CA 1.319 54.364 53.050 -0.008 0.000 0.851 9 N CB -0.266 38.205 38.487 -0.027 0.000 1.027 9 N HN 0.477 nan 8.380 nan 0.000 0.422 10 A N 1.417 124.252 122.820 0.025 0.000 1.908 10 A HA -0.139 4.189 4.320 0.013 0.000 0.218 10 A C 2.193 179.803 177.584 0.044 0.000 1.181 10 A CA 1.205 53.260 52.037 0.029 0.000 0.627 10 A CB -0.764 18.237 19.000 0.002 0.000 0.818 10 A HN 0.181 nan 8.150 nan 0.000 0.445 11 L N -2.579 118.668 121.223 0.041 0.000 2.005 11 L HA -0.171 4.176 4.340 0.013 0.000 0.207 11 L C 2.578 179.516 176.870 0.113 0.000 1.072 11 L CA 1.845 56.721 54.840 0.061 0.000 0.744 11 L CB -0.746 41.317 42.059 0.007 0.000 0.895 11 L HN 0.555 nan 8.230 nan 0.000 0.433 12 Y N 0.868 121.160 120.300 -0.014 0.000 2.207 12 Y HA -0.345 4.212 4.550 0.013 0.000 0.287 12 Y C 2.313 178.224 175.900 0.017 0.000 1.156 12 Y CA 2.096 60.195 58.100 -0.002 0.000 1.182 12 Y CB -0.092 38.364 38.460 -0.007 0.000 0.979 12 Y HN 0.283 nan 8.280 nan 0.000 0.521 13 D N -0.370 120.149 120.400 0.198 0.000 2.103 13 D HA -0.180 4.468 4.640 0.013 0.000 0.199 13 D C 2.041 178.364 176.300 0.038 0.000 0.978 13 D CA 1.459 55.522 54.000 0.106 0.000 0.829 13 D CB -0.188 40.672 40.800 0.100 0.000 0.981 13 D HN 0.402 nan 8.370 nan 0.000 0.464 14 E N 0.091 120.341 120.200 0.083 0.000 2.077 14 E HA -0.210 4.148 4.350 0.013 0.000 0.193 14 E C 1.774 178.562 176.600 0.312 0.000 0.989 14 E CA 1.283 57.774 56.400 0.152 0.000 0.800 14 E CB -0.383 29.328 29.700 0.019 0.000 0.746 14 E HN 0.240 nan 8.360 nan 0.000 0.452 15 N N -0.509 118.356 118.700 0.275 0.000 2.166 15 N HA -0.178 4.569 4.740 0.013 0.000 0.186 15 N C 1.632 177.147 175.510 0.008 0.000 1.019 15 N CA 1.343 54.506 53.050 0.188 0.000 0.856 15 N CB 0.011 38.503 38.487 0.009 0.000 0.993 15 N HN 0.137 nan 8.380 nan 0.000 0.426 16 Q N -0.311 119.434 119.800 -0.091 0.000 2.079 16 Q HA -0.048 4.300 4.340 0.013 0.000 0.200 16 Q C 2.126 178.056 176.000 -0.116 0.000 0.974 16 Q CA 2.059 57.781 55.803 -0.136 0.000 0.840 16 Q CB -0.498 28.145 28.738 -0.159 0.000 0.898 16 Q HN 0.663 nan 8.270 nan 0.000 0.430 17 K N -0.313 119.972 120.400 -0.191 0.000 2.400 17 K HA 0.054 4.382 4.320 0.013 0.000 0.194 17 K C -0.000 176.274 176.600 -0.544 0.000 1.033 17 K CA 0.660 56.687 56.287 -0.433 0.000 1.021 17 K CB 0.178 32.264 32.500 -0.690 0.000 0.808 17 K HN 0.159 nan 8.250 nan 0.000 0.505 18 Y N -0.189 120.213 120.300 0.170 0.000 2.457 18 Y HA 0.494 5.051 4.550 0.012 0.000 0.343 18 Y C -1.220 174.785 175.900 0.176 0.000 0.994 18 Y CA -2.362 55.868 58.100 0.216 0.000 1.031 18 Y CB 2.146 40.807 38.460 0.335 0.000 1.246 18 Y HN 0.033 nan 8.280 nan 0.000 0.449 19 D N 1.775 122.355 120.400 0.299 0.000 2.471 19 D HA 0.400 5.048 4.640 0.013 0.000 0.245 19 D C -0.647 175.755 176.300 0.170 0.000 1.116 19 D CA -0.320 53.798 54.000 0.195 0.000 0.853 19 D CB 1.902 42.803 40.800 0.169 0.000 1.123 19 D HN 0.179 nan 8.370 nan 0.000 0.540 20 V N 1.606 121.572 119.914 0.087 0.000 2.763 20 V HA 0.075 4.202 4.120 0.013 0.000 0.306 20 V C 1.434 177.600 176.094 0.120 0.000 1.059 20 V CA 0.019 62.366 62.300 0.078 0.000 1.138 20 V CB 0.933 32.740 31.823 -0.025 0.000 0.940 20 V HN 0.956 nan 8.190 nan 0.000 0.489 21 C N 1.111 120.443 119.300 0.054 0.000 4.095 21 C HA 0.749 5.217 4.460 0.013 0.000 0.327 21 C C 0.528 175.503 174.990 -0.025 0.000 1.811 21 C CA 0.020 59.036 59.018 -0.002 0.000 1.785 21 C CB -0.706 27.003 27.740 -0.052 0.000 3.120 21 C HN 1.268 nan 8.230 nan 0.000 0.621 22 G N 0.696 109.501 108.800 0.009 0.000 2.356 22 G HA2 0.500 4.468 3.960 0.013 0.000 0.294 22 G HA3 0.500 4.468 3.960 0.013 0.000 0.294 22 G C -1.921 173.011 174.900 0.054 0.000 1.423 22 G CA -0.454 44.666 45.100 0.033 0.000 0.806 22 G HN 0.081 nan 8.290 nan 0.000 0.527 23 I N 0.753 121.381 120.570 0.096 0.000 2.460 23 I HA 0.618 4.796 4.170 0.013 0.000 0.298 23 I C -0.008 176.202 176.117 0.154 0.000 0.989 23 I CA -0.935 60.416 61.300 0.085 0.000 1.173 23 I CB 1.358 39.382 38.000 0.041 0.000 1.338 23 I HN 0.582 nan 8.210 nan 0.000 0.456 24 I N 4.486 125.121 120.570 0.108 0.000 2.608 24 I HA 0.424 4.601 4.170 0.013 0.000 0.295 24 I C 0.180 176.360 176.117 0.105 0.000 1.049 24 I CA -0.167 61.212 61.300 0.132 0.000 1.063 24 I CB 1.884 39.934 38.000 0.083 0.000 1.248 24 I HN 0.741 nan 8.210 nan 0.000 0.424 25 S N 5.100 120.886 115.700 0.143 0.000 2.693 25 S HA 0.537 5.014 4.470 0.013 0.000 0.276 25 S C 1.016 175.654 174.600 0.064 0.000 1.192 25 S CA -0.153 58.105 58.200 0.096 0.000 0.994 25 S CB 1.621 64.906 63.200 0.142 0.000 1.012 25 S HN 0.797 nan 8.310 nan 0.000 0.550 26 A N -0.047 122.799 122.820 0.043 0.000 2.125 26 A HA 0.001 4.328 4.320 0.013 0.000 0.219 26 A C 1.521 179.125 177.584 0.034 0.000 1.156 26 A CA 1.216 53.272 52.037 0.031 0.000 0.671 26 A CB -0.814 18.199 19.000 0.021 0.000 0.794 26 A HN 0.827 nan 8.150 nan 0.000 0.459 27 E N -1.450 118.777 120.200 0.044 0.000 2.489 27 E HA 0.330 4.688 4.350 0.013 0.000 0.193 27 E C 1.182 177.805 176.600 0.039 0.000 1.057 27 E CA 0.670 57.094 56.400 0.039 0.000 0.866 27 E CB -0.009 29.716 29.700 0.042 0.000 0.916 27 E HN 0.685 nan 8.360 nan 0.000 0.500 28 G N 1.036 109.866 108.800 0.048 0.000 2.157 28 G HA2 -0.337 3.631 3.960 0.013 0.000 0.239 28 G HA3 -0.337 3.631 3.960 0.013 0.000 0.239 28 G C 0.222 175.150 174.900 0.047 0.000 0.982 28 G CA 0.165 45.291 45.100 0.044 0.000 0.650 28 G HN 0.236 nan 8.290 nan 0.000 0.527 29 K N 0.483 120.922 120.400 0.065 0.000 2.172 29 K HA 0.682 5.010 4.320 0.013 0.000 0.276 29 K C 0.094 176.734 176.600 0.068 0.000 1.013 29 K CA -0.708 55.594 56.287 0.025 0.000 0.913 29 K CB 0.391 32.893 32.500 0.004 0.000 1.055 29 K HN 0.241 nan 8.250 nan 0.000 0.461 30 I N 4.416 124.980 120.570 -0.009 0.000 2.404 30 I HA 0.249 4.427 4.170 0.013 0.000 0.293 30 I C -1.076 175.031 176.117 -0.017 0.000 0.992 30 I CA -1.088 60.265 61.300 0.088 0.000 1.149 30 I CB 1.094 39.155 38.000 0.101 0.000 1.315 30 I HN 0.488 nan 8.210 nan 0.000 0.446 31 Y N 5.775 126.122 120.300 0.079 0.000 2.335 31 Y HA 0.482 5.041 4.550 0.016 0.000 0.338 31 Y C -2.321 173.619 175.900 0.067 0.000 0.977 31 Y CA -3.098 55.050 58.100 0.080 0.000 1.114 31 Y CB 0.686 39.169 38.460 0.038 0.000 1.182 31 Y HN 0.349 nan 8.280 nan 0.000 0.463 32 P HA 0.146 nan 4.420 nan 0.000 0.271 32 P C -0.553 176.790 177.300 0.072 0.000 1.244 32 P CA -0.239 62.923 63.100 0.103 0.000 0.793 32 P CB 0.773 32.545 31.700 0.121 0.000 0.984 33 L N -0.216 121.018 121.223 0.018 0.000 2.387 33 L HA 0.652 5.000 4.340 0.013 0.000 0.266 33 L C 1.196 178.055 176.870 -0.018 0.000 1.059 33 L CA -0.641 54.193 54.840 -0.010 0.000 0.801 33 L CB 0.664 42.703 42.059 -0.033 0.000 1.223 33 L HN 0.396 nan 8.230 nan 0.000 0.456 34 G N -0.851 107.925 108.800 -0.041 0.000 2.511 34 G HA2 0.399 4.367 3.960 0.013 0.000 0.316 34 G HA3 0.399 4.367 3.960 0.013 0.000 0.316 34 G C 0.331 175.196 174.900 -0.058 0.000 1.210 34 G CA -0.117 44.959 45.100 -0.039 0.000 0.969 34 G HN 0.672 nan 8.290 nan 0.000 0.492 35 S N -0.990 114.689 115.700 -0.035 0.000 2.554 35 S HA 0.132 4.610 4.470 0.013 0.000 0.226 35 S C 0.305 174.907 174.600 0.003 0.000 0.980 35 S CA -0.198 57.997 58.200 -0.009 0.000 0.939 35 S CB -0.163 63.059 63.200 0.037 0.000 0.832 35 S HN 0.710 nan 8.310 nan 0.000 0.486 36 D N 0.954 121.327 120.400 -0.045 0.000 2.312 36 D HA 0.147 4.794 4.640 0.013 0.000 0.248 36 D C 0.357 176.633 176.300 -0.041 0.000 1.086 36 D CA -0.365 53.607 54.000 -0.046 0.000 0.948 36 D CB 0.980 41.743 40.800 -0.061 0.000 1.162 36 D HN -0.050 nan 8.370 nan 0.000 0.446 37 T N 0.583 115.154 114.554 0.028 0.000 2.803 37 T HA -0.168 4.190 4.350 0.013 0.000 0.269 37 T C 2.092 176.777 174.700 -0.025 0.000 1.052 37 T CA 2.453 64.603 62.100 0.083 0.000 1.136 37 T CB -0.340 68.629 68.868 0.169 0.000 0.864 37 T HN 0.682 nan 8.240 nan 0.000 0.467 38 K N 0.979 121.356 120.400 -0.038 0.000 2.097 38 K HA -0.008 4.320 4.320 0.013 0.000 0.206 38 K C 2.453 178.993 176.600 -0.099 0.000 1.049 38 K CA 1.441 57.700 56.287 -0.047 0.000 0.933 38 K CB -1.272 31.208 32.500 -0.034 0.000 0.717 38 K HN 0.350 nan 8.250 nan 0.000 0.442 39 V N 0.699 120.530 119.914 -0.139 0.000 2.346 39 V HA -0.135 3.993 4.120 0.013 0.000 0.244 39 V C 2.429 178.321 176.094 -0.337 0.000 1.037 39 V CA 1.121 63.307 62.300 -0.190 0.000 1.029 39 V CB -0.235 31.488 31.823 -0.168 0.000 0.663 39 V HN 0.436 nan 8.190 nan 0.000 0.454 40 L N 0.960 121.892 121.223 -0.484 0.000 2.093 40 L HA -0.096 4.251 4.340 0.013 0.000 0.208 40 L C 2.798 179.117 176.870 -0.918 0.000 1.085 40 L CA 2.424 56.685 54.840 -0.965 0.000 0.755 40 L CB -1.657 39.624 42.059 -1.296 0.000 0.904 40 L HN 0.597 nan 8.230 nan 0.000 0.435 41 S N -1.880 113.587 115.700 -0.388 0.000 2.370 41 S HA -0.199 4.278 4.470 0.013 0.000 0.226 41 S C 1.975 176.481 174.600 -0.156 0.000 1.033 41 S CA 1.765 59.877 58.200 -0.147 0.000 1.011 41 S CB -0.951 62.260 63.200 0.018 0.000 0.852 41 S HN 0.397 nan 8.310 nan 0.000 0.457 42 T N 2.904 117.356 114.554 -0.169 0.000 2.708 42 T HA 0.043 4.401 4.350 0.013 0.000 0.266 42 T C 1.762 176.374 174.700 -0.148 0.000 1.037 42 T CA 1.357 63.388 62.100 -0.115 0.000 1.146 42 T CB -0.373 68.434 68.868 -0.101 0.000 0.865 42 T HN 0.248 nan 8.240 nan 0.000 0.435 43 I N 0.925 121.321 120.570 -0.290 0.000 2.142 43 I HA -0.091 4.087 4.170 0.013 0.000 0.240 43 I C 2.157 178.164 176.117 -0.183 0.000 1.078 43 I CA 1.376 62.508 61.300 -0.281 0.000 1.343 43 I CB -1.390 36.333 38.000 -0.462 0.000 1.046 43 I HN 0.179 nan 8.210 nan 0.000 0.405 44 F N 1.201 120.928 119.950 -0.372 0.000 2.161 44 F HA -0.190 4.352 4.527 0.024 0.000 0.300 44 F C 2.649 178.238 175.800 -0.353 0.000 1.089 44 F CA 1.297 58.921 58.000 -0.625 0.000 1.282 44 F CB -1.179 37.188 39.000 -1.054 0.000 1.010 44 F HN 0.286 nan 8.300 nan 0.000 0.485 45 E N 0.516 120.726 120.200 0.018 0.000 2.046 45 E HA -0.156 4.202 4.350 0.013 0.000 0.190 45 E C 2.234 178.930 176.600 0.160 0.000 0.982 45 E CA 0.881 57.352 56.400 0.118 0.000 0.800 45 E CB -0.216 29.558 29.700 0.122 0.000 0.756 45 E HN 0.369 nan 8.360 nan 0.000 0.449 46 L N 0.168 121.462 121.223 0.118 0.000 2.131 46 L HA -0.115 4.233 4.340 0.013 0.000 0.210 46 L C 2.393 179.366 176.870 0.171 0.000 1.092 46 L CA 0.728 55.644 54.840 0.127 0.000 0.759 46 L CB -0.388 41.717 42.059 0.076 0.000 0.903 46 L HN 0.237 nan 8.230 nan 0.000 0.435 47 F N 0.376 120.332 119.950 0.010 0.000 2.234 47 F HA -0.182 4.352 4.527 0.011 0.000 0.299 47 F C 2.496 178.321 175.800 0.041 0.000 1.087 47 F CA 1.455 59.466 58.000 0.018 0.000 1.340 47 F CB -0.017 38.992 39.000 0.015 0.000 1.031 47 F HN -0.068 nan 8.300 nan 0.000 0.500 48 S N 0.246 116.065 115.700 0.199 0.000 2.414 48 S HA -0.071 4.407 4.470 0.013 0.000 0.227 48 S C 1.882 176.458 174.600 -0.040 0.000 1.022 48 S CA 0.649 58.907 58.200 0.096 0.000 0.958 48 S CB -0.204 63.112 63.200 0.194 0.000 0.797 48 S HN 0.369 nan 8.310 nan 0.000 0.493 49 R N 1.405 121.939 120.500 0.056 0.000 2.094 49 R HA -0.112 4.236 4.340 0.013 0.000 0.239 49 R C -0.694 175.616 176.300 0.017 0.000 1.137 49 R CA 1.751 57.924 56.100 0.122 0.000 0.943 49 R CB -1.811 28.714 30.300 0.375 0.000 0.850 49 R HN 0.358 nan 8.270 nan 0.000 0.433 50 P HA -0.110 nan 4.420 nan 0.000 0.217 50 P C 1.131 178.387 177.300 -0.075 0.000 1.150 50 P CA 1.217 64.295 63.100 -0.037 0.000 0.832 50 P CB -0.013 31.643 31.700 -0.074 0.000 0.787 51 I N -1.221 119.277 120.570 -0.120 0.000 2.163 51 I HA -0.212 3.966 4.170 0.013 0.000 0.240 51 I C 2.326 178.373 176.117 -0.116 0.000 1.081 51 I CA 1.378 62.611 61.300 -0.111 0.000 1.353 51 I CB -0.666 37.260 38.000 -0.124 0.000 1.054 51 I HN -0.154 nan 8.210 nan 0.000 0.407 52 I N 0.927 121.379 120.570 -0.197 0.000 2.208 52 I HA -0.341 3.837 4.170 0.013 0.000 0.245 52 I C 2.358 178.369 176.117 -0.178 0.000 1.097 52 I CA 1.903 63.038 61.300 -0.276 0.000 1.363 52 I CB -0.556 37.052 38.000 -0.654 0.000 1.051 52 I HN 0.352 nan 8.210 nan 0.000 0.413 53 N N 1.166 119.797 118.700 -0.116 0.000 2.142 53 N HA -0.235 4.512 4.740 0.013 0.000 0.186 53 N C 1.865 177.380 175.510 0.009 0.000 1.023 53 N CA 1.413 54.464 53.050 0.001 0.000 0.852 53 N CB -0.104 38.427 38.487 0.073 0.000 0.998 53 N HN 0.192 nan 8.380 nan 0.000 0.424 54 K N 0.286 120.683 120.400 -0.005 0.000 2.009 54 K HA -0.137 4.191 4.320 0.013 0.000 0.210 54 K C 1.690 178.312 176.600 0.036 0.000 1.049 54 K CA 1.472 57.765 56.287 0.011 0.000 0.929 54 K CB -0.187 32.311 32.500 -0.003 0.000 0.714 54 K HN 0.139 nan 8.250 nan 0.000 0.440 55 I N 1.664 122.251 120.570 0.028 0.000 2.208 55 I HA -0.218 3.960 4.170 0.013 0.000 0.245 55 I C 2.668 178.867 176.117 0.137 0.000 1.097 55 I CA 1.560 62.908 61.300 0.080 0.000 1.363 55 I CB -1.761 36.248 38.000 0.015 0.000 1.051 55 I HN 0.315 nan 8.210 nan 0.000 0.413 56 A N 0.823 123.679 122.820 0.061 0.000 1.877 56 A HA -0.233 4.094 4.320 0.013 0.000 0.216 56 A C 2.502 180.196 177.584 0.183 0.000 1.186 56 A CA 2.531 54.628 52.037 0.100 0.000 0.620 56 A CB -1.089 17.938 19.000 0.046 0.000 0.822 56 A HN 0.484 nan 8.150 nan 0.000 0.443 57 E N 0.214 120.481 120.200 0.110 0.000 2.110 57 E HA -0.235 4.123 4.350 0.013 0.000 0.193 57 E C 2.036 178.692 176.600 0.093 0.000 0.988 57 E CA 1.799 58.249 56.400 0.084 0.000 0.804 57 E CB -0.714 29.014 29.700 0.047 0.000 0.745 57 E HN 0.750 nan 8.360 nan 0.000 0.458 58 K N -0.736 119.732 120.400 0.112 0.000 2.209 58 K HA -0.170 4.158 4.320 0.013 0.000 0.204 58 K C 1.292 177.902 176.600 0.017 0.000 1.048 58 K CA 1.450 57.776 56.287 0.065 0.000 0.940 58 K CB -0.197 32.352 32.500 0.081 0.000 0.729 58 K HN 0.613 nan 8.250 nan 0.000 0.451 59 H N -1.239 117.902 119.070 0.118 0.000 2.520 59 H HA 0.111 4.675 4.556 0.014 0.000 0.284 59 H C 0.590 176.022 175.328 0.174 0.000 1.037 59 H CA 0.469 56.631 56.048 0.191 0.000 1.168 59 H CB 0.961 30.904 29.762 0.303 0.000 1.497 59 H HN 0.509 nan 8.280 nan 0.000 0.547 60 G N 1.062 109.954 108.800 0.154 0.000 2.160 60 G HA2 -0.305 3.663 3.960 0.013 0.000 0.251 60 G HA3 -0.305 3.663 3.960 0.013 0.000 0.251 60 G C -0.454 174.392 174.900 -0.090 0.000 1.008 60 G CA 0.015 45.116 45.100 0.001 0.000 0.724 60 G HN 0.347 nan 8.290 nan 0.000 0.514 61 Y N -0.819 119.471 120.300 -0.017 0.000 2.334 61 Y HA 0.614 5.172 4.550 0.014 0.000 0.328 61 Y C 1.145 176.949 175.900 -0.159 0.000 1.130 61 Y CA 0.044 58.092 58.100 -0.087 0.000 1.163 61 Y CB 1.064 39.492 38.460 -0.054 0.000 1.207 61 Y HN 0.502 nan 8.280 nan 0.000 0.471 62 I N 2.726 123.178 120.570 -0.195 0.000 2.472 62 I HA 0.585 4.763 4.170 0.013 0.000 0.290 62 I C -0.417 175.567 176.117 -0.220 0.000 1.016 62 I CA -0.797 60.303 61.300 -0.334 0.000 1.348 62 I CB 0.589 38.100 38.000 -0.815 0.000 1.417 62 I HN 0.452 nan 8.210 nan 0.000 0.521 63 V N 5.172 125.048 119.914 -0.063 0.000 2.555 63 V HA 0.635 4.763 4.120 0.013 0.000 0.302 63 V C -0.084 176.069 176.094 0.099 0.000 1.038 63 V CA -0.583 61.768 62.300 0.085 0.000 0.887 63 V CB 1.365 33.303 31.823 0.191 0.000 0.991 63 V HN 0.994 nan 8.190 nan 0.000 0.434 64 E N 2.973 123.266 120.200 0.154 0.000 2.308 64 E HA 0.486 4.843 4.350 0.013 0.000 0.275 64 E C -1.239 175.362 176.600 0.002 0.000 0.890 64 E CA -0.680 55.792 56.400 0.120 0.000 0.754 64 E CB 2.975 32.840 29.700 0.276 0.000 1.207 64 E HN 0.687 nan 8.360 nan 0.000 0.426 65 E N 2.056 122.185 120.200 -0.119 0.000 2.222 65 E HA 0.373 4.731 4.350 0.013 0.000 0.267 65 E C -2.412 174.114 176.600 -0.123 0.000 0.963 65 E CA -2.187 54.063 56.400 -0.249 0.000 0.837 65 E CB 1.195 30.667 29.700 -0.380 0.000 1.183 65 E HN 0.166 nan 8.360 nan 0.000 0.403 66 P HA -0.038 nan 4.420 nan 0.000 0.262 66 P C 0.199 177.444 177.300 -0.092 0.000 1.182 66 P CA 0.451 63.508 63.100 -0.071 0.000 0.761 66 P CB 0.523 32.216 31.700 -0.012 0.000 0.795 67 K N 0.988 121.316 120.400 -0.119 0.000 2.116 67 K HA 0.141 4.469 4.320 0.013 0.000 0.203 67 K C 1.342 177.875 176.600 -0.112 0.000 1.052 67 K CA 1.846 58.067 56.287 -0.110 0.000 0.952 67 K CB -1.171 31.256 32.500 -0.122 0.000 0.729 67 K HN 0.702 nan 8.250 nan 0.000 0.446 68 Q N 1.209 120.905 119.800 -0.172 0.000 2.235 68 Q HA 0.512 4.860 4.340 0.013 0.000 0.256 68 Q C -0.027 175.967 176.000 -0.010 0.000 0.951 68 Q CA -0.811 54.910 55.803 -0.137 0.000 0.890 68 Q CB 0.244 28.806 28.738 -0.293 0.000 1.279 68 Q HN 0.724 nan 8.270 nan 0.000 0.444 69 Q N 0.796 120.632 119.800 0.059 0.000 2.535 69 Q HA 0.223 4.571 4.340 0.013 0.000 0.228 69 Q C -0.466 175.672 176.000 0.231 0.000 1.062 69 Q CA -0.085 55.780 55.803 0.103 0.000 0.967 69 Q CB 0.433 29.209 28.738 0.064 0.000 1.273 69 Q HN 0.880 nan 8.270 nan 0.000 0.554 70 N N 0.255 119.053 118.700 0.163 0.000 2.754 70 N HA -0.162 4.585 4.740 0.013 0.000 0.248 70 N C -1.687 173.860 175.510 0.062 0.000 1.093 70 N CA 0.966 54.086 53.050 0.117 0.000 0.699 70 N CB -1.589 36.936 38.487 0.064 0.000 1.016 70 N HN 0.481 nan 8.380 nan 0.000 0.552 71 H N -0.921 118.200 119.070 0.086 0.000 2.609 71 H HA 0.400 4.962 4.556 0.010 0.000 0.344 71 H C -0.577 174.829 175.328 0.131 0.000 1.040 71 H CA -0.678 55.438 56.048 0.112 0.000 1.216 71 H CB 0.755 30.554 29.762 0.061 0.000 1.529 71 H HN 0.231 nan 8.280 nan 0.000 0.519 72 Y N 5.788 126.131 120.300 0.071 0.000 2.304 72 Y HA 0.410 4.963 4.550 0.005 0.000 0.327 72 Y C -2.728 173.120 175.900 -0.087 0.000 1.209 72 Y CA -1.959 56.122 58.100 -0.031 0.000 1.299 72 Y CB 1.065 39.432 38.460 -0.154 0.000 1.249 72 Y HN 0.455 nan 8.280 nan 0.000 0.519 73 P HA 0.195 nan 4.420 nan 0.000 0.292 73 P C -0.590 176.560 177.300 -0.250 0.000 1.304 73 P CA -0.251 62.322 63.100 -0.877 0.000 0.848 73 P CB 1.650 32.550 31.700 -1.334 0.000 1.260 74 D N -0.863 119.475 120.400 -0.104 0.000 2.149 74 D HA -0.027 4.620 4.640 0.013 0.000 0.198 74 D C 0.049 176.266 176.300 -0.139 0.000 0.990 74 D CA 1.812 55.804 54.000 -0.014 0.000 0.839 74 D CB -0.201 40.719 40.800 0.200 0.000 0.948 74 D HN 0.321 nan 8.370 nan 0.000 0.460 75 F N -1.066 118.849 119.950 -0.059 0.000 2.581 75 F HA 0.287 4.820 4.527 0.009 0.000 0.311 75 F C -0.219 175.571 175.800 -0.016 0.000 1.113 75 F CA -0.728 57.263 58.000 -0.015 0.000 0.935 75 F CB 2.405 41.404 39.000 -0.001 0.000 1.232 75 F HN -0.521 nan 8.300 nan 0.000 0.445 76 T N 4.585 119.281 114.554 0.236 0.000 2.809 76 T HA 0.614 4.972 4.350 0.013 0.000 0.284 76 T C -1.074 173.766 174.700 0.232 0.000 0.992 76 T CA -0.442 61.814 62.100 0.260 0.000 0.957 76 T CB 0.869 69.960 68.868 0.371 0.000 0.942 76 T HN 0.152 nan 8.240 nan 0.000 0.439 77 L N 5.080 126.380 121.223 0.128 0.000 2.322 77 L HA 0.696 5.044 4.340 0.013 0.000 0.281 77 L C -0.750 176.232 176.870 0.187 0.000 1.014 77 L CA -0.716 54.174 54.840 0.083 0.000 0.815 77 L CB 0.796 42.802 42.059 -0.089 0.000 1.247 77 L HN 0.733 nan 8.230 nan 0.000 0.421 78 Y N 0.321 120.686 120.300 0.109 0.000 2.592 78 Y HA 0.692 5.249 4.550 0.011 0.000 0.334 78 Y C -1.224 174.658 175.900 -0.030 0.000 1.136 78 Y CA -1.476 56.643 58.100 0.030 0.000 1.042 78 Y CB 1.260 39.598 38.460 -0.204 0.000 1.325 78 Y HN 0.377 nan 8.280 nan 0.000 0.457 79 K N 3.513 123.890 120.400 -0.038 0.000 2.138 79 K HA 0.403 4.730 4.320 0.013 0.000 0.263 79 K C -2.304 174.313 176.600 0.028 0.000 0.965 79 K CA -1.997 54.168 56.287 -0.203 0.000 0.868 79 K CB 1.624 33.896 32.500 -0.380 0.000 1.083 79 K HN 0.379 nan 8.250 nan 0.000 0.443 80 P HA -0.221 nan 4.420 nan 0.000 0.216 80 P C 0.837 178.144 177.300 0.011 0.000 1.150 80 P CA 1.274 64.416 63.100 0.071 0.000 0.837 80 P CB 0.216 31.927 31.700 0.019 0.000 0.786 81 S N -0.519 115.160 115.700 -0.034 0.000 2.442 81 S HA -0.148 4.330 4.470 0.013 0.000 0.236 81 S C 0.775 175.349 174.600 -0.044 0.000 1.007 81 S CA 0.768 58.942 58.200 -0.043 0.000 0.965 81 S CB -0.919 62.245 63.200 -0.059 0.000 0.773 81 S HN 0.380 nan 8.310 nan 0.000 0.504 82 E N 0.649 120.821 120.200 -0.046 0.000 3.386 82 E HA 0.235 4.592 4.350 0.013 0.000 0.236 82 E C -2.572 173.983 176.600 -0.074 0.000 1.227 82 E CA -1.828 54.540 56.400 -0.053 0.000 0.970 82 E CB 1.112 30.783 29.700 -0.047 0.000 1.343 82 E HN 0.272 nan 8.360 nan 0.000 0.397 83 P HA -0.108 nan 4.420 nan 0.000 0.225 83 P C 0.253 177.380 177.300 -0.288 0.000 1.148 83 P CA 0.680 63.644 63.100 -0.227 0.000 0.779 83 P CB 0.288 31.872 31.700 -0.192 0.000 0.780 84 N N -0.267 118.321 118.700 -0.186 0.000 2.235 84 N HA 0.072 4.819 4.740 0.013 0.000 0.209 84 N C 0.480 175.893 175.510 -0.162 0.000 1.122 84 N CA 0.240 53.185 53.050 -0.175 0.000 0.845 84 N CB 0.113 38.540 38.487 -0.100 0.000 1.004 84 N HN 0.192 nan 8.380 nan 0.000 0.499 85 K N 0.546 120.849 120.400 -0.161 0.000 3.045 85 K HA 0.199 4.526 4.320 0.013 0.000 0.211 85 K C -0.288 176.222 176.600 -0.150 0.000 1.141 85 K CA -0.214 56.002 56.287 -0.117 0.000 1.036 85 K CB 0.891 33.364 32.500 -0.044 0.000 0.851 85 K HN 0.016 nan 8.250 nan 0.000 0.462 86 K N 1.066 121.281 120.400 -0.308 0.000 2.276 86 K HA 0.237 4.565 4.320 0.013 0.000 0.259 86 K C 0.110 176.564 176.600 -0.243 0.000 1.001 86 K CA 0.272 56.336 56.287 -0.372 0.000 0.927 86 K CB 0.745 32.697 32.500 -0.913 0.000 0.969 86 K HN 0.101 nan 8.250 nan 0.000 0.490 87 I N 1.345 121.807 120.570 -0.181 0.000 2.447 87 I HA 0.234 4.412 4.170 0.013 0.000 0.287 87 I C -0.490 175.514 176.117 -0.188 0.000 1.023 87 I CA -0.758 60.329 61.300 -0.355 0.000 1.083 87 I CB 1.971 39.555 38.000 -0.694 0.000 1.245 87 I HN 0.569 nan 8.210 nan 0.000 0.434 88 A N 7.966 130.645 122.820 -0.237 0.000 2.289 88 A HA 0.809 5.136 4.320 0.013 0.000 0.298 88 A C -0.488 176.973 177.584 -0.205 0.000 1.208 88 A CA -0.301 51.597 52.037 -0.232 0.000 0.845 88 A CB 0.322 19.051 19.000 -0.451 0.000 1.125 88 A HN 0.691 nan 8.150 nan 0.000 0.517 89 I N 2.160 122.679 120.570 -0.086 0.000 2.418 89 I HA 0.295 4.473 4.170 0.013 0.000 0.287 89 I C -1.122 175.048 176.117 0.087 0.000 1.008 89 I CA -0.453 60.878 61.300 0.052 0.000 1.104 89 I CB 2.078 40.127 38.000 0.083 0.000 1.264 89 I HN 0.582 nan 8.210 nan 0.000 0.438 90 D N 6.565 127.045 120.400 0.132 0.000 2.391 90 D HA 0.516 5.164 4.640 0.013 0.000 0.245 90 D C -0.571 175.827 176.300 0.164 0.000 1.069 90 D CA -0.292 53.805 54.000 0.162 0.000 0.831 90 D CB 1.763 42.716 40.800 0.255 0.000 1.204 90 D HN 0.280 nan 8.370 nan 0.000 0.503 91 I N 3.445 124.126 120.570 0.186 0.000 2.342 91 I HA 0.284 4.462 4.170 0.013 0.000 0.291 91 I C 0.299 176.526 176.117 0.184 0.000 1.010 91 I CA -0.310 61.102 61.300 0.188 0.000 1.308 91 I CB 0.750 38.897 38.000 0.246 0.000 1.400 91 I HN 0.081 nan 8.210 nan 0.000 0.488 92 K N 4.450 124.935 120.400 0.142 0.000 2.426 92 K HA 0.698 5.026 4.320 0.013 0.000 0.251 92 K C -0.992 175.815 176.600 0.345 0.000 0.941 92 K CA -0.787 55.621 56.287 0.201 0.000 0.808 92 K CB 2.685 35.264 32.500 0.131 0.000 1.265 92 K HN 0.459 nan 8.250 nan 0.000 0.432 93 T N 0.318 115.152 114.554 0.467 0.000 2.909 93 T HA 0.490 4.848 4.350 0.013 0.000 0.299 93 T C -0.945 174.013 174.700 0.431 0.000 1.073 93 T CA -0.599 61.830 62.100 0.548 0.000 0.999 93 T CB 2.095 71.243 68.868 0.468 0.000 1.098 93 T HN 0.578 nan 8.240 nan 0.000 0.477 94 T N 0.934 115.668 114.554 0.301 0.000 2.787 94 T HA 0.726 5.084 4.350 0.013 0.000 0.297 94 T C -1.949 172.756 174.700 0.008 0.000 1.221 94 T CA -0.606 61.506 62.100 0.019 0.000 1.006 94 T CB 1.187 69.745 68.868 -0.517 0.000 1.328 94 T HN 0.619 nan 8.240 nan 0.000 0.509 95 Y N -0.595 119.500 120.300 -0.341 0.000 2.790 95 Y HA 0.884 5.444 4.550 0.015 0.000 0.323 95 Y C -0.619 175.057 175.900 -0.374 0.000 1.230 95 Y CA -0.909 56.799 58.100 -0.654 0.000 1.121 95 Y CB 1.537 39.428 38.460 -0.948 0.000 1.328 95 Y HN 0.709 nan 8.280 nan 0.000 0.514 96 T N 0.343 114.483 114.554 -0.689 0.000 2.885 96 T HA 0.299 4.656 4.350 0.013 0.000 0.322 96 T C -0.516 174.068 174.700 -0.194 0.000 1.387 96 T CA -0.689 61.065 62.100 -0.576 0.000 1.041 96 T CB 1.114 69.803 68.868 -0.297 0.000 1.287 96 T HN 0.799 nan 8.240 nan 0.000 0.491 97 N N 1.274 119.909 118.700 -0.108 0.000 2.395 97 N HA 0.148 4.896 4.740 0.013 0.000 0.175 97 N C 0.370 175.897 175.510 0.029 0.000 1.029 97 N CA 0.526 53.611 53.050 0.059 0.000 0.897 97 N CB 0.275 38.813 38.487 0.085 0.000 0.991 97 N HN 0.763 nan 8.380 nan 0.000 0.441 98 K N 1.216 121.610 120.400 -0.009 0.000 2.397 98 K HA 0.590 4.918 4.320 0.013 0.000 0.253 98 K C -0.164 176.434 176.600 -0.003 0.000 0.932 98 K CA -0.371 55.920 56.287 0.006 0.000 0.795 98 K CB 0.023 32.529 32.500 0.011 0.000 1.159 98 K HN 0.228 nan 8.250 nan 0.000 0.424 99 E N -0.018 120.188 120.200 0.012 0.000 2.459 99 E HA 0.360 4.718 4.350 0.013 0.000 0.264 99 E C 1.239 177.856 176.600 0.029 0.000 1.055 99 E CA 1.264 57.672 56.400 0.013 0.000 0.957 99 E CB -0.880 28.830 29.700 0.016 0.000 0.952 99 E HN 2.419 nan 8.360 nan 0.000 0.448 100 N N -0.164 118.566 118.700 0.051 0.000 2.955 100 N HA -0.225 4.522 4.740 0.013 0.000 0.230 100 N C 0.624 176.252 175.510 0.197 0.000 0.891 100 N CA 1.796 54.910 53.050 0.107 0.000 1.002 100 N CB -2.025 36.491 38.487 0.049 0.000 1.063 100 N HN 0.873 nan 8.380 nan 0.000 0.601 101 E N 0.167 120.425 120.200 0.097 0.000 2.416 101 E HA 0.287 4.645 4.350 0.013 0.000 0.254 101 E C -0.030 176.542 176.600 -0.046 0.000 1.241 101 E CA -0.410 56.023 56.400 0.056 0.000 0.969 101 E CB 0.386 30.068 29.700 -0.030 0.000 0.999 101 E HN 0.575 nan 8.360 nan 0.000 0.481 102 K N 1.192 121.442 120.400 -0.249 0.000 2.237 102 K HA 0.310 4.638 4.320 0.013 0.000 0.270 102 K C 0.051 176.454 176.600 -0.328 0.000 1.015 102 K CA -0.024 55.958 56.287 -0.508 0.000 0.949 102 K CB 0.418 32.401 32.500 -0.862 0.000 0.976 102 K HN 0.373 nan 8.250 nan 0.000 0.472 103 I N -1.700 118.727 120.570 -0.239 0.000 3.042 103 I HA 0.595 4.773 4.170 0.013 0.000 0.310 103 I C -1.113 175.014 176.117 0.017 0.000 1.117 103 I CA -1.103 60.100 61.300 -0.162 0.000 1.003 103 I CB 2.245 40.096 38.000 -0.249 0.000 1.228 103 I HN 0.432 nan 8.210 nan 0.000 0.443 104 K N 2.449 122.806 120.400 -0.072 0.000 2.502 104 K HA 0.648 4.975 4.320 0.013 0.000 0.257 104 K C -2.218 174.296 176.600 -0.145 0.000 0.938 104 K CA -0.462 55.896 56.287 0.118 0.000 0.819 104 K CB 2.238 34.881 32.500 0.239 0.000 1.333 104 K HN 0.602 nan 8.250 nan 0.000 0.434 105 F N 0.556 120.634 119.950 0.213 0.000 2.561 105 F HA 0.366 4.894 4.527 0.003 0.000 0.321 105 F C 0.245 176.134 175.800 0.149 0.000 1.065 105 F CA -0.738 57.359 58.000 0.161 0.000 0.934 105 F CB 2.271 41.370 39.000 0.165 0.000 1.215 105 F HN 0.455 nan 8.300 nan 0.000 0.471 106 T N 0.395 115.135 114.554 0.310 0.000 2.771 106 T HA 0.518 4.875 4.350 0.013 0.000 0.291 106 T C -0.222 174.591 174.700 0.190 0.000 0.954 106 T CA -0.634 61.579 62.100 0.188 0.000 1.045 106 T CB 0.487 69.435 68.868 0.134 0.000 0.917 106 T HN 0.541 nan 8.240 nan 0.000 0.484 107 L N 3.228 124.518 121.223 0.113 0.000 3.073 107 L HA 0.521 4.868 4.340 0.013 0.000 0.242 107 L C 1.274 178.172 176.870 0.046 0.000 1.317 107 L CA -0.461 54.441 54.840 0.104 0.000 1.081 107 L CB -0.854 41.264 42.059 0.099 0.000 1.456 107 L HN 1.238 nan 8.230 nan 0.000 0.525 108 G N -0.395 108.428 108.800 0.037 0.000 2.781 108 G HA2 -0.076 3.892 3.960 0.013 0.000 0.683 108 G HA3 -0.076 3.892 3.960 0.013 0.000 0.683 108 G C 0.040 174.836 174.900 -0.174 0.000 1.390 108 G CA -0.653 44.436 45.100 -0.018 0.000 0.850 108 G HN 0.475 nan 8.290 nan 0.000 0.557 109 G N -1.141 107.489 108.800 -0.284 0.000 2.539 109 G HA2 0.615 4.583 3.960 0.013 0.000 0.258 109 G HA3 0.615 4.583 3.960 0.013 0.000 0.258 109 G C 0.509 175.124 174.900 -0.475 0.000 1.202 109 G CA 0.521 45.376 45.100 -0.408 0.000 0.851 109 G HN 1.799 nan 8.290 nan 0.000 0.556 110 Y N -1.946 118.147 120.300 -0.345 0.000 2.531 110 Y HA 0.319 4.879 4.550 0.017 0.000 0.249 110 Y C 1.587 177.344 175.900 -0.238 0.000 1.168 110 Y CA 0.129 58.048 58.100 -0.301 0.000 1.226 110 Y CB -0.099 38.305 38.460 -0.093 0.000 1.177 110 Y HN 0.438 nan 8.280 nan 0.000 0.527 111 T N -3.182 111.181 114.554 -0.318 0.000 3.091 111 T HA 0.291 4.649 4.350 0.013 0.000 0.277 111 T C 0.903 175.452 174.700 -0.252 0.000 0.996 111 T CA 0.338 62.312 62.100 -0.210 0.000 0.897 111 T CB -0.321 68.420 68.868 -0.211 0.000 1.109 111 T HN 0.344 nan 8.240 nan 0.000 0.534 112 S N 1.889 117.351 115.700 -0.396 0.000 3.171 112 S HA 0.288 4.766 4.470 0.013 0.000 0.170 112 S C 1.463 175.877 174.600 -0.311 0.000 0.773 112 S CA 0.110 58.111 58.200 -0.332 0.000 1.114 112 S CB -1.069 61.930 63.200 -0.335 0.000 0.657 112 S HN 0.339 nan 8.310 nan 0.000 0.624 113 F N 2.546 122.395 119.950 -0.168 0.000 2.269 113 F HA 0.163 4.693 4.527 0.005 0.000 0.301 113 F C 2.189 177.699 175.800 -0.482 0.000 1.082 113 F CA 0.544 58.435 58.000 -0.182 0.000 1.360 113 F CB -1.092 37.887 39.000 -0.034 0.000 1.041 113 F HN 0.402 nan 8.300 nan 0.000 0.512 114 I N -0.460 119.679 120.570 -0.718 0.000 2.676 114 I HA 0.005 4.182 4.170 0.013 0.000 0.259 114 I C 2.014 177.876 176.117 -0.426 0.000 1.194 114 I CA 1.136 61.986 61.300 -0.752 0.000 1.473 114 I CB -0.303 37.335 38.000 -0.603 0.000 1.096 114 I HN 0.055 nan 8.210 nan 0.000 0.443 115 R N 1.268 121.599 120.500 -0.282 0.000 2.335 115 R HA 0.292 4.640 4.340 0.013 0.000 0.210 115 R C 0.127 176.377 176.300 -0.084 0.000 0.892 115 R CA 0.647 56.663 56.100 -0.140 0.000 1.048 115 R CB 0.077 30.322 30.300 -0.092 0.000 1.067 115 R HN 0.581 nan 8.270 nan 0.000 0.524 116 N N 0.675 119.327 118.700 -0.080 0.000 2.500 116 N HA 0.061 4.809 4.740 0.013 0.000 0.291 116 N C -0.173 175.381 175.510 0.074 0.000 1.092 116 N CA -0.597 52.456 53.050 0.004 0.000 0.890 116 N CB 1.148 39.640 38.487 0.008 0.000 1.466 116 N HN -0.082 nan 8.380 nan 0.000 0.507 117 N N 0.325 119.096 118.700 0.118 0.000 2.182 117 N HA -0.187 4.561 4.740 0.013 0.000 0.192 117 N C 1.555 177.221 175.510 0.260 0.000 1.007 117 N CA 3.076 56.258 53.050 0.220 0.000 0.873 117 N CB 0.240 38.846 38.487 0.198 0.000 0.998 117 N HN 0.786 nan 8.380 nan 0.000 0.436 118 T N -4.085 110.586 114.554 0.195 0.000 3.200 118 T HA 0.231 4.589 4.350 0.013 0.000 0.284 118 T C 0.117 174.929 174.700 0.187 0.000 1.009 118 T CA -0.598 61.622 62.100 0.199 0.000 0.907 118 T CB -0.028 68.930 68.868 0.150 0.000 1.120 118 T HN 0.016 nan 8.240 nan 0.000 0.534 119 K N 2.059 122.565 120.400 0.177 0.000 2.267 119 K HA 0.295 4.623 4.320 0.013 0.000 0.282 119 K C -0.417 176.285 176.600 0.169 0.000 1.078 119 K CA -0.238 56.125 56.287 0.127 0.000 0.903 119 K CB -0.140 32.392 32.500 0.053 0.000 1.111 119 K HN 0.288 nan 8.250 nan 0.000 0.475 120 N N 2.190 120.920 118.700 0.049 0.000 2.758 120 N HA -0.235 4.513 4.740 0.013 0.000 0.248 120 N C -1.134 174.477 175.510 0.168 0.000 1.076 120 N CA 0.838 53.808 53.050 -0.134 0.000 0.696 120 N CB -1.031 37.422 38.487 -0.056 0.000 0.979 120 N HN 0.554 nan 8.380 nan 0.000 0.550 121 I N -1.441 119.304 120.570 0.291 0.000 2.722 121 I HA 0.295 4.473 4.170 0.013 0.000 0.295 121 I C 1.058 177.362 176.117 0.312 0.000 1.161 121 I CA -0.979 60.481 61.300 0.268 0.000 1.032 121 I CB 1.567 39.691 38.000 0.206 0.000 1.244 121 I HN -0.167 nan 8.210 nan 0.000 0.421 122 V N 5.911 125.968 119.914 0.239 0.000 2.287 122 V HA -0.177 3.951 4.120 0.013 0.000 0.248 122 V C 0.087 176.150 176.094 -0.051 0.000 1.053 122 V CA 1.672 64.019 62.300 0.078 0.000 1.027 122 V CB -0.756 31.129 31.823 0.103 0.000 0.646 122 V HN 0.604 nan 8.190 nan 0.000 0.447 123 Y N -1.849 118.598 120.300 0.245 0.000 2.562 123 Y HA 0.504 5.062 4.550 0.012 0.000 0.343 123 Y C -2.412 173.672 175.900 0.307 0.000 1.025 123 Y CA -3.012 55.182 58.100 0.157 0.000 1.082 123 Y CB 1.091 39.502 38.460 -0.080 0.000 1.264 123 Y HN -0.064 nan 8.280 nan 0.000 0.478 124 P HA -0.091 nan 4.420 nan 0.000 0.263 124 P C 0.506 178.090 177.300 0.474 0.000 1.175 124 P CA 0.543 63.850 63.100 0.346 0.000 0.761 124 P CB 0.296 32.132 31.700 0.225 0.000 0.794 125 F N 4.186 124.346 119.950 0.351 0.000 2.147 125 F HA -0.267 4.266 4.527 0.011 0.000 0.301 125 F C 1.637 177.674 175.800 0.395 0.000 1.084 125 F CA 2.196 60.435 58.000 0.399 0.000 1.268 125 F CB -0.259 38.923 39.000 0.304 0.000 1.009 125 F HN 0.339 nan 8.300 nan 0.000 0.486 126 D N -0.642 119.958 120.400 0.334 0.000 2.378 126 D HA -0.141 4.507 4.640 0.013 0.000 0.227 126 D C 1.445 177.779 176.300 0.058 0.000 1.012 126 D CA 0.649 54.756 54.000 0.177 0.000 0.905 126 D CB -0.835 40.076 40.800 0.184 0.000 0.895 126 D HN 0.468 nan 8.370 nan 0.000 0.532 127 Q N -1.155 118.657 119.800 0.020 0.000 2.356 127 Q HA 0.106 4.454 4.340 0.013 0.000 0.205 127 Q C -0.448 175.349 176.000 -0.338 0.000 0.901 127 Q CA -0.013 55.678 55.803 -0.187 0.000 0.938 127 Q CB 0.392 28.947 28.738 -0.305 0.000 1.081 127 Q HN 0.333 nan 8.270 nan 0.000 0.517 128 Y N -0.072 120.104 120.300 -0.207 0.000 2.334 128 Y HA 0.152 4.711 4.550 0.016 0.000 0.328 128 Y C 0.877 176.586 175.900 -0.318 0.000 1.130 128 Y CA -0.844 57.058 58.100 -0.330 0.000 1.163 128 Y CB 0.818 38.985 38.460 -0.488 0.000 1.207 128 Y HN 0.010 nan 8.280 nan 0.000 0.471 129 I N -0.634 119.844 120.570 -0.154 0.000 4.082 129 I HA 0.642 4.820 4.170 0.013 0.000 0.337 129 I C 0.375 176.431 176.117 -0.102 0.000 1.352 129 I CA -0.318 60.926 61.300 -0.093 0.000 1.097 129 I CB 0.078 38.049 38.000 -0.049 0.000 1.048 129 I HN 0.368 nan 8.210 nan 0.000 0.393 130 A N 0.224 122.865 122.820 -0.298 0.000 2.566 130 A HA 0.731 5.059 4.320 0.013 0.000 0.297 130 A C -1.451 175.762 177.584 -0.619 0.000 1.059 130 A CA -0.435 51.434 52.037 -0.280 0.000 0.691 130 A CB 0.900 19.749 19.000 -0.253 0.000 1.282 130 A HN 0.269 nan 8.150 nan 0.000 0.401 131 H N 1.586 120.657 119.070 0.001 0.000 2.991 131 H HA 0.290 4.853 4.556 0.012 0.000 0.304 131 H C -1.389 174.067 175.328 0.213 0.000 1.040 131 H CA -0.280 55.800 56.048 0.053 0.000 1.410 131 H CB 0.700 30.591 29.762 0.216 0.000 1.529 131 H HN 0.671 nan 8.280 nan 0.000 0.509 132 W N 3.139 124.513 121.300 0.123 0.000 2.449 132 W HA 0.372 5.038 4.660 0.009 0.000 0.331 132 W C 0.101 176.666 176.519 0.077 0.000 1.119 132 W CA -0.857 56.528 57.345 0.068 0.000 1.240 132 W CB 0.890 30.351 29.460 0.001 0.000 1.251 132 W HN 0.332 nan 8.180 nan 0.000 0.576 133 I N 4.326 125.072 120.570 0.294 0.000 2.389 133 I HA 0.283 4.461 4.170 0.013 0.000 0.288 133 I C -0.262 175.865 176.117 0.017 0.000 0.999 133 I CA -1.136 60.252 61.300 0.147 0.000 1.129 133 I CB 1.070 39.140 38.000 0.116 0.000 1.288 133 I HN 0.208 nan 8.210 nan 0.000 0.444 134 I N 5.735 126.265 120.570 -0.067 0.000 2.287 134 I HA 0.300 4.478 4.170 0.013 0.000 0.290 134 I C 0.828 176.653 176.117 -0.486 0.000 1.069 134 I CA -0.181 60.973 61.300 -0.243 0.000 1.237 134 I CB 1.204 39.151 38.000 -0.089 0.000 1.418 134 I HN 0.614 nan 8.210 nan 0.000 0.481 135 G N 5.586 113.680 108.800 -1.176 0.000 2.332 135 G HA2 0.498 4.465 3.960 0.013 0.000 0.310 135 G HA3 0.498 4.465 3.960 0.013 0.000 0.310 135 G C -1.334 172.939 174.900 -1.045 0.000 1.123 135 G CA -0.201 44.022 45.100 -1.461 0.000 0.873 135 G HN 0.377 nan 8.290 nan 0.000 0.460 136 Y N 0.884 121.021 120.300 -0.272 0.000 2.393 136 Y HA 0.526 5.086 4.550 0.017 0.000 0.341 136 Y C 0.104 176.084 175.900 0.133 0.000 0.988 136 Y CA -0.576 57.440 58.100 -0.139 0.000 1.078 136 Y CB 2.731 41.094 38.460 -0.163 0.000 1.203 136 Y HN 0.385 nan 8.280 nan 0.000 0.453 137 V N 4.025 124.051 119.914 0.187 0.000 2.656 137 V HA 0.512 4.640 4.120 0.013 0.000 0.307 137 V C -1.274 174.935 176.094 0.192 0.000 1.051 137 V CA -1.205 61.203 62.300 0.181 0.000 0.893 137 V CB 1.546 33.421 31.823 0.087 0.000 0.999 137 V HN 0.653 nan 8.190 nan 0.000 0.426 138 Y N 0.308 120.682 120.300 0.124 0.000 2.534 138 Y HA 0.795 5.348 4.550 0.004 0.000 0.345 138 Y C -0.427 175.576 175.900 0.173 0.000 1.031 138 Y CA -0.962 57.229 58.100 0.151 0.000 1.022 138 Y CB 1.666 40.295 38.460 0.281 0.000 1.292 138 Y HN 0.442 nan 8.280 nan 0.000 0.459 139 T N 3.261 117.951 114.554 0.227 0.000 2.771 139 T HA 0.629 4.987 4.350 0.013 0.000 0.291 139 T C 0.439 175.315 174.700 0.294 0.000 0.954 139 T CA -0.293 61.885 62.100 0.130 0.000 1.045 139 T CB 0.410 69.341 68.868 0.106 0.000 0.917 139 T HN 1.011 nan 8.240 nan 0.000 0.484 140 R N 2.257 122.895 120.500 0.229 0.000 2.590 140 R HA 0.594 4.942 4.340 0.013 0.000 0.274 140 R C -0.175 176.247 176.300 0.204 0.000 1.061 140 R CA -0.252 56.031 56.100 0.305 0.000 1.081 140 R CB -0.116 30.311 30.300 0.212 0.000 0.984 140 R HN 0.585 nan 8.270 nan 0.000 0.448 146 S N 2.201 117.934 115.700 0.055 0.000 2.359 146 S HA -0.149 4.329 4.470 0.013 0.000 0.224 146 S C 2.179 176.884 174.600 0.175 0.000 1.035 146 S CA 2.063 60.339 58.200 0.127 0.000 1.018 146 S CB -0.310 62.960 63.200 0.117 0.000 0.876 146 S HN 1.087 nan 8.310 nan 0.000 0.448 147 S N 1.244 117.006 115.700 0.104 0.000 2.595 147 S HA 0.116 4.593 4.470 0.013 0.000 0.235 147 S C 1.663 176.318 174.600 0.091 0.000 0.974 147 S CA 0.788 59.050 58.200 0.103 0.000 0.942 147 S CB -0.763 62.465 63.200 0.047 0.000 0.766 147 S HN 0.504 nan 8.310 nan 0.000 0.536 148 L N -0.354 120.905 121.223 0.059 0.000 2.529 148 L HA 0.482 4.830 4.340 0.013 0.000 0.223 148 L C 1.242 178.104 176.870 -0.013 0.000 1.113 148 L CA 0.760 55.614 54.840 0.024 0.000 0.861 148 L CB -1.144 40.919 42.059 0.007 0.000 1.012 148 L HN 0.391 nan 8.230 nan 0.000 0.461 149 K N -0.424 119.942 120.400 -0.057 0.000 2.280 149 K HA 0.700 5.028 4.320 0.013 0.000 0.234 149 K C 0.406 176.851 176.600 -0.259 0.000 1.028 149 K CA 0.172 56.345 56.287 -0.189 0.000 0.882 149 K CB 1.530 33.847 32.500 -0.305 0.000 1.194 149 K HN 0.779 nan 8.250 nan 0.000 0.458 150 T N -0.815 113.530 114.554 -0.347 0.000 2.927 150 T HA 0.652 5.009 4.350 0.013 0.000 0.281 150 T C -0.490 173.926 174.700 -0.472 0.000 0.998 150 T CA -0.283 61.606 62.100 -0.351 0.000 1.019 150 T CB 0.453 69.037 68.868 -0.473 0.000 1.061 150 T HN 0.535 nan 8.240 nan 0.000 0.518 151 Y N -0.040 120.159 120.300 -0.168 0.000 2.665 151 Y HA 0.550 5.107 4.550 0.012 0.000 0.336 151 Y C 0.448 176.294 175.900 -0.090 0.000 1.085 151 Y CA -1.187 56.854 58.100 -0.099 0.000 1.096 151 Y CB 1.862 40.283 38.460 -0.064 0.000 1.301 151 Y HN 0.906 nan 8.280 nan 0.000 0.493 152 N N 0.221 118.995 118.700 0.122 0.000 2.381 152 N HA 0.387 5.134 4.740 0.013 0.000 0.294 152 N C -0.613 174.937 175.510 0.067 0.000 1.216 152 N CA -0.527 52.557 53.050 0.058 0.000 0.803 152 N CB 1.563 40.063 38.487 0.022 0.000 1.372 152 N HN 0.408 nan 8.380 nan 0.000 0.500 157 N N -0.994 117.670 118.700 -0.061 0.000 2.624 157 N HA -0.291 4.456 4.740 0.013 0.000 0.222 157 N C 0.825 176.293 175.510 -0.071 0.000 0.908 157 N CA 1.949 54.969 53.050 -0.049 0.000 1.919 157 N CB -0.514 37.962 38.487 -0.018 0.000 0.893 157 N HN 0.707 nan 8.380 nan 0.000 0.549 158 E N 0.777 120.926 120.200 -0.086 0.000 2.086 158 E HA 0.222 4.580 4.350 0.013 0.000 0.190 158 E C 0.197 176.678 176.600 -0.198 0.000 0.975 158 E CA 0.291 56.646 56.400 -0.074 0.000 0.813 158 E CB 0.232 29.947 29.700 0.025 0.000 0.768 158 E HN 0.357 nan 8.360 nan 0.000 0.457 159 I N 4.448 124.755 120.570 -0.438 0.000 2.943 159 I HA -0.065 4.113 4.170 0.013 0.000 0.296 159 I C -1.900 174.019 176.117 -0.331 0.000 1.220 159 I CA -0.878 60.022 61.300 -0.668 0.000 1.409 159 I CB -0.237 37.350 38.000 -0.688 0.000 1.374 159 I HN 0.018 nan 8.210 nan 0.000 0.545 160 P HA 0.118 nan 4.420 nan 0.000 0.271 160 P C -0.994 176.192 177.300 -0.190 0.000 1.216 160 P CA -0.249 62.755 63.100 -0.161 0.000 0.771 160 P CB 0.673 32.320 31.700 -0.088 0.000 0.864 161 K N 4.421 124.671 120.400 -0.251 0.000 2.240 161 K HA 0.250 4.578 4.320 0.013 0.000 0.271 161 K C -1.609 174.735 176.600 -0.426 0.000 1.018 161 K CA -1.757 54.286 56.287 -0.406 0.000 0.874 161 K CB 1.267 33.371 32.500 -0.661 0.000 1.098 161 K HN 0.356 nan 8.250 nan 0.000 0.458 162 P HA -0.086 nan 4.420 nan 0.000 0.285 162 P C -1.398 175.911 177.300 0.015 0.000 1.521 162 P CA 0.439 63.481 63.100 -0.096 0.000 0.792 162 P CB -0.358 31.327 31.700 -0.025 0.000 1.613 163 Y N -3.096 117.218 120.300 0.024 0.000 2.725 163 Y HA 0.727 5.285 4.550 0.014 0.000 0.333 163 Y C -1.024 174.938 175.900 0.104 0.000 1.242 163 Y CA -1.644 56.524 58.100 0.114 0.000 1.059 163 Y CB 0.956 39.468 38.460 0.087 0.000 1.306 163 Y HN -0.362 nan 8.280 nan 0.000 0.454 164 K N -0.028 120.607 120.400 0.391 0.000 2.527 164 K HA 0.528 4.856 4.320 0.013 0.000 0.260 164 K C -0.425 176.324 176.600 0.248 0.000 0.937 164 K CA -0.848 55.579 56.287 0.233 0.000 0.826 164 K CB 2.136 34.711 32.500 0.125 0.000 1.359 164 K HN 1.337 nan 8.250 nan 0.000 0.434 165 G N 1.186 110.076 108.800 0.150 0.000 2.357 165 G HA2 -0.220 3.748 3.960 0.013 0.000 0.282 165 G HA3 -0.220 3.748 3.960 0.013 0.000 0.282 165 G C -0.037 174.885 174.900 0.036 0.000 0.910 165 G CA 0.065 45.204 45.100 0.065 0.000 1.267 165 G HN 0.243 nan 8.290 nan 0.000 0.476 166 V N 1.188 121.114 119.914 0.021 0.000 2.572 166 V HA 0.359 4.487 4.120 0.013 0.000 0.291 166 V C 0.743 176.714 176.094 -0.204 0.000 1.039 166 V CA 0.334 62.568 62.300 -0.110 0.000 1.055 166 V CB 1.195 32.828 31.823 -0.317 0.000 0.969 166 V HN 0.558 nan 8.190 nan 0.000 0.482 167 K N 3.427 123.674 120.400 -0.255 0.000 2.371 167 K HA 0.783 5.110 4.320 0.013 0.000 0.251 167 K C -1.351 175.062 176.600 -0.312 0.000 0.934 167 K CA -0.726 55.322 56.287 -0.399 0.000 0.798 167 K CB 2.783 34.782 32.500 -0.836 0.000 1.204 167 K HN 0.424 nan 8.250 nan 0.000 0.427 168 V N 4.175 123.952 119.914 -0.229 0.000 2.823 168 V HA 0.748 4.876 4.120 0.013 0.000 0.312 168 V C -1.722 174.416 176.094 0.073 0.000 1.072 168 V CA -0.573 61.506 62.300 -0.369 0.000 0.937 168 V CB 1.242 32.649 31.823 -0.693 0.000 1.013 168 V HN 0.717 nan 8.190 nan 0.000 0.430 169 F N 5.675 125.570 119.950 -0.092 0.000 2.664 169 F HA 0.877 5.415 4.527 0.018 0.000 0.317 169 F C -1.816 173.880 175.800 -0.172 0.000 1.108 169 F CA -1.427 56.531 58.000 -0.069 0.000 0.957 169 F CB 1.711 40.663 39.000 -0.079 0.000 1.365 169 F HN 0.515 nan 8.300 nan 0.000 0.475 170 L N 2.735 124.078 121.223 0.200 0.000 2.438 170 L HA 0.695 5.042 4.340 0.013 0.000 0.270 170 L C -1.582 175.293 176.870 0.008 0.000 0.972 170 L CA -0.223 54.628 54.840 0.018 0.000 0.831 170 L CB 1.427 43.381 42.059 -0.174 0.000 1.273 170 L HN 1.045 nan 8.230 nan 0.000 0.405 171 Q N 2.075 121.895 119.800 0.034 0.000 2.575 171 Q HA 0.416 4.764 4.340 0.013 0.000 0.290 171 Q C -1.776 174.212 176.000 -0.020 0.000 0.963 171 Q CA -0.482 55.272 55.803 -0.083 0.000 0.783 171 Q CB 1.800 30.477 28.738 -0.100 0.000 1.467 171 Q HN 0.705 nan 8.270 nan 0.000 0.402 172 D N 1.396 121.738 120.400 -0.097 0.000 2.350 172 D HA 0.135 4.783 4.640 0.013 0.000 0.249 172 D C 0.484 176.727 176.300 -0.095 0.000 1.119 172 D CA -0.082 53.929 54.000 0.019 0.000 0.886 172 D CB 0.982 41.704 40.800 -0.131 0.000 1.195 172 D HN 0.496 nan 8.370 nan 0.000 0.437 173 K N 2.791 123.224 120.400 0.054 0.000 2.032 173 K HA -0.145 4.183 4.320 0.013 0.000 0.209 173 K C 1.812 178.197 176.600 -0.359 0.000 1.048 173 K CA 1.156 57.415 56.287 -0.047 0.000 0.927 173 K CB -0.080 32.469 32.500 0.082 0.000 0.712 173 K HN 0.804 nan 8.250 nan 0.000 0.441 174 W N 0.682 121.652 121.300 -0.550 0.000 2.374 174 W HA -0.130 4.538 4.660 0.012 0.000 0.288 174 W C 1.247 177.575 176.519 -0.318 0.000 1.218 174 W CA 0.494 57.292 57.345 -0.911 0.000 1.245 174 W CB -0.808 28.324 29.460 -0.547 0.000 1.126 174 W HN -0.135 nan 8.180 nan 0.000 0.545 175 V N 3.290 122.600 119.914 -1.007 0.000 2.427 175 V HA -0.285 3.843 4.120 0.013 0.000 0.248 175 V C 2.402 178.255 176.094 -0.401 0.000 1.051 175 V CA 2.373 64.119 62.300 -0.923 0.000 1.048 175 V CB -0.678 30.564 31.823 -0.968 0.000 0.666 175 V HN 0.366 nan 8.190 nan 0.000 0.456 176 I N -1.541 118.867 120.570 -0.269 0.000 3.956 176 I HA 0.498 4.675 4.170 0.013 0.000 0.333 176 I C 0.996 177.117 176.117 0.007 0.000 1.302 176 I CA -0.243 60.962 61.300 -0.158 0.000 1.122 176 I CB -0.261 37.729 38.000 -0.017 0.000 1.013 176 I HN 0.068 nan 8.210 nan 0.000 0.405 177 A N 1.721 124.577 122.820 0.060 0.000 2.498 177 A HA 0.601 4.929 4.320 0.013 0.000 0.239 177 A C 0.656 178.486 177.584 0.411 0.000 1.068 177 A CA 0.456 52.661 52.037 0.280 0.000 0.766 177 A CB -0.076 19.115 19.000 0.319 0.000 1.003 177 A HN 0.526 nan 8.150 nan 0.000 0.497 178 G N -0.231 108.821 108.800 0.420 0.000 2.795 178 G HA2 0.498 4.465 3.960 0.013 0.000 0.267 178 G HA3 0.498 4.465 3.960 0.013 0.000 0.267 178 G C -0.074 175.043 174.900 0.362 0.000 1.362 178 G CA 0.309 45.561 45.100 0.252 0.000 1.048 178 G HN 0.698 nan 8.290 nan 0.000 0.547 179 D N -1.566 118.883 120.400 0.082 0.000 2.433 179 D HA 0.117 4.765 4.640 0.013 0.000 0.211 179 D C 0.466 176.851 176.300 0.142 0.000 1.114 179 D CA -0.016 53.890 54.000 -0.157 0.000 0.837 179 D CB 0.177 40.715 40.800 -0.436 0.000 0.984 179 D HN 0.185 nan 8.370 nan 0.000 0.505 180 L N 1.009 122.428 121.223 0.326 0.000 2.346 180 L HA 0.672 5.019 4.340 0.013 0.000 0.276 180 L C 0.390 177.531 176.870 0.453 0.000 1.006 180 L CA -1.533 53.523 54.840 0.359 0.000 0.817 180 L CB 1.904 44.103 42.059 0.233 0.000 1.272 180 L HN -0.105 nan 8.230 nan 0.000 0.421 181 A N 1.739 124.850 122.820 0.485 0.000 2.587 181 A HA 0.258 4.586 4.320 0.013 0.000 0.233 181 A C 1.218 178.932 177.584 0.217 0.000 1.049 181 A CA 0.630 52.889 52.037 0.368 0.000 0.754 181 A CB 0.155 19.457 19.000 0.504 0.000 0.977 181 A HN 1.005 nan 8.150 nan 0.000 0.509 182 G N 0.218 109.093 108.800 0.125 0.000 2.838 182 G HA2 0.374 4.342 3.960 0.013 0.000 0.210 182 G HA3 0.374 4.342 3.960 0.013 0.000 0.210 182 G C 0.479 175.442 174.900 0.104 0.000 1.153 182 G CA 0.982 46.148 45.100 0.110 0.000 0.778 182 G HN 1.719 nan 8.290 nan 0.000 0.539 183 S N -2.266 113.503 115.700 0.115 0.000 2.547 183 S HA 0.635 5.113 4.470 0.013 0.000 0.270 183 S C 0.604 175.272 174.600 0.113 0.000 1.150 183 S CA 0.145 58.399 58.200 0.091 0.000 0.850 183 S CB 1.354 64.584 63.200 0.050 0.000 1.118 183 S HN 0.308 nan 8.310 nan 0.000 0.461 184 G N 2.090 110.942 108.800 0.088 0.000 2.648 184 G HA2 0.027 3.995 3.960 0.013 0.000 0.217 184 G HA3 0.027 3.995 3.960 0.013 0.000 0.217 184 G C 1.101 176.030 174.900 0.048 0.000 1.386 184 G CA 0.610 45.764 45.100 0.091 0.000 0.920 184 G HN 0.886 nan 8.290 nan 0.000 0.540 185 N N 1.173 119.887 118.700 0.023 0.000 2.430 185 N HA -0.100 4.648 4.740 0.013 0.000 0.186 185 N C 1.560 177.049 175.510 -0.035 0.000 1.032 185 N CA 1.986 55.034 53.050 -0.003 0.000 0.893 185 N CB -0.964 37.523 38.487 -0.001 0.000 0.957 185 N HN 0.397 nan 8.380 nan 0.000 0.442 186 T N -3.895 110.635 114.554 -0.040 0.000 3.145 186 T HA 0.087 4.445 4.350 0.013 0.000 0.255 186 T C 0.274 174.877 174.700 -0.161 0.000 1.039 186 T CA 0.078 62.131 62.100 -0.079 0.000 0.928 186 T CB -1.273 67.568 68.868 -0.045 0.000 1.029 186 T HN 0.364 nan 8.240 nan 0.000 0.554 187 T N 0.888 115.330 114.554 -0.187 0.000 3.151 187 T HA -0.242 4.115 4.350 0.013 0.000 0.438 187 T C -0.271 174.094 174.700 -0.558 0.000 0.772 187 T CA 0.341 62.168 62.100 -0.456 0.000 2.200 187 T CB -2.382 66.025 68.868 -0.767 0.000 1.653 187 T HN 0.681 nan 8.240 nan 0.000 0.581 188 N N 0.924 119.529 118.700 -0.158 0.000 2.417 188 N HA 0.494 5.242 4.740 0.013 0.000 0.300 188 N C 0.490 175.962 175.510 -0.063 0.000 1.102 188 N CA -0.915 52.069 53.050 -0.109 0.000 0.886 188 N CB 1.230 39.690 38.487 -0.045 0.000 1.203 188 N HN 0.470 nan 8.380 nan 0.000 0.496 189 I N 0.910 121.307 120.570 -0.288 0.000 2.634 189 I HA 0.104 4.282 4.170 0.013 0.000 0.284 189 I C 1.198 177.118 176.117 -0.328 0.000 1.124 189 I CA -0.046 60.766 61.300 -0.814 0.000 1.417 189 I CB 0.717 38.184 38.000 -0.888 0.000 1.396 189 I HN 0.441 nan 8.210 nan 0.000 0.571 190 G N 3.766 112.428 108.800 -0.231 0.000 2.388 190 G HA2 0.499 4.466 3.960 0.013 0.000 0.330 190 G HA3 0.499 4.466 3.960 0.013 0.000 0.330 190 G C -0.270 174.737 174.900 0.178 0.000 1.142 190 G CA -0.431 44.717 45.100 0.079 0.000 0.908 190 G HN 0.687 nan 8.290 nan 0.000 0.473 191 S N 1.231 117.088 115.700 0.262 0.000 2.671 191 S HA 0.603 5.081 4.470 0.013 0.000 0.272 191 S C 0.836 175.598 174.600 0.269 0.000 1.174 191 S CA -0.721 57.671 58.200 0.321 0.000 1.004 191 S CB 0.567 64.095 63.200 0.547 0.000 1.077 191 S HN 0.956 nan 8.310 nan 0.000 0.553 192 I N -0.841 119.821 120.570 0.153 0.000 2.938 192 I HA 0.242 4.420 4.170 0.013 0.000 0.285 192 I C 0.465 176.675 176.117 0.154 0.000 1.182 192 I CA -0.369 60.949 61.300 0.029 0.000 1.388 192 I CB 0.226 38.084 38.000 -0.236 0.000 1.390 192 I HN 0.783 nan 8.210 nan 0.000 0.600 193 H N 4.399 123.473 119.070 0.008 0.000 2.691 193 H HA 0.725 5.288 4.556 0.011 0.000 0.281 193 H C -1.077 174.219 175.328 -0.054 0.000 1.121 193 H CA -0.328 55.742 56.048 0.036 0.000 1.254 193 H CB 0.838 30.608 29.762 0.012 0.000 1.390 193 H HN 0.926 nan 8.280 nan 0.000 0.491 194 A N 4.799 127.464 122.820 -0.259 0.000 2.515 194 A HA 0.337 4.665 4.320 0.013 0.000 0.299 194 A C -1.185 176.274 177.584 -0.208 0.000 1.179 194 A CA -0.820 51.016 52.037 -0.335 0.000 0.656 194 A CB 1.198 20.010 19.000 -0.313 0.000 1.306 194 A HN 0.763 nan 8.150 nan 0.000 0.459 195 H N -0.326 118.747 119.070 0.003 0.000 2.615 195 H HA 0.169 4.733 4.556 0.014 0.000 0.363 195 H C 0.777 176.271 175.328 0.276 0.000 1.148 195 H CA 0.805 56.921 56.048 0.113 0.000 1.401 195 H CB 0.582 30.375 29.762 0.052 0.000 1.461 195 H HN 0.776 nan 8.280 nan 0.000 0.588 196 Y N 2.880 123.376 120.300 0.327 0.000 2.139 196 Y HA -0.364 4.192 4.550 0.011 0.000 0.282 196 Y C 2.364 178.393 175.900 0.215 0.000 1.179 196 Y CA 2.967 61.252 58.100 0.307 0.000 1.161 196 Y CB -0.415 38.170 38.460 0.208 0.000 0.970 196 Y HN 0.718 nan 8.280 nan 0.000 0.511 197 K N 0.248 120.664 120.400 0.027 0.000 2.147 197 K HA -0.160 4.168 4.320 0.013 0.000 0.205 197 K C 1.693 178.182 176.600 -0.184 0.000 1.049 197 K CA 1.870 58.074 56.287 -0.139 0.000 0.936 197 K CB -1.030 31.463 32.500 -0.011 0.000 0.722 197 K HN 0.626 nan 8.250 nan 0.000 0.446 198 D N -0.768 119.561 120.400 -0.118 0.000 2.178 198 D HA -0.030 4.618 4.640 0.013 0.000 0.202 198 D C 1.680 177.724 176.300 -0.427 0.000 0.974 198 D CA 0.957 54.807 54.000 -0.249 0.000 0.841 198 D CB -0.130 40.509 40.800 -0.269 0.000 0.953 198 D HN 0.511 nan 8.370 nan 0.000 0.478 199 F N 0.794 120.462 119.950 -0.469 0.000 2.128 199 F HA -0.112 4.425 4.527 0.017 0.000 0.295 199 F C 2.574 177.899 175.800 -0.793 0.000 1.100 199 F CA 0.364 57.909 58.000 -0.758 0.000 1.260 199 F CB -0.767 37.427 39.000 -1.343 0.000 1.009 199 F HN -0.212 nan 8.300 nan 0.000 0.476 200 V N 0.214 119.777 119.914 -0.585 0.000 2.287 200 V HA -0.299 3.829 4.120 0.013 0.000 0.248 200 V C 1.820 177.722 176.094 -0.319 0.000 1.053 200 V CA 2.148 64.176 62.300 -0.453 0.000 1.027 200 V CB -0.614 30.930 31.823 -0.466 0.000 0.646 200 V HN 0.344 nan 8.190 nan 0.000 0.447 201 E N -0.251 119.775 120.200 -0.288 0.000 2.502 201 E HA 0.198 4.556 4.350 0.013 0.000 0.194 201 E C 1.456 177.913 176.600 -0.238 0.000 1.062 201 E CA 0.514 56.779 56.400 -0.225 0.000 0.867 201 E CB 0.019 29.611 29.700 -0.179 0.000 0.888 201 E HN 0.665 nan 8.360 nan 0.000 0.510 202 G N 1.166 109.785 108.800 -0.301 0.000 2.225 202 G HA2 -0.357 3.611 3.960 0.013 0.000 0.264 202 G HA3 -0.357 3.611 3.960 0.013 0.000 0.264 202 G C 0.367 175.098 174.900 -0.281 0.000 1.060 202 G CA 0.486 45.397 45.100 -0.315 0.000 0.833 202 G HN 0.373 nan 8.290 nan 0.000 0.498 203 K N 0.112 120.343 120.400 -0.282 0.000 2.307 203 K HA 0.724 5.052 4.320 0.013 0.000 0.240 203 K C 1.234 177.686 176.600 -0.248 0.000 1.214 203 K CA 0.896 57.047 56.287 -0.228 0.000 1.149 203 K CB 0.241 32.621 32.500 -0.200 0.000 1.668 203 K HN 1.448 nan 8.250 nan 0.000 0.314 204 G N -0.029 108.641 108.800 -0.217 0.000 2.574 204 G HA2 0.512 4.480 3.960 0.013 0.000 0.248 204 G HA3 0.512 4.480 3.960 0.013 0.000 0.248 204 G C 0.875 175.699 174.900 -0.127 0.000 1.422 204 G CA 0.138 45.132 45.100 -0.175 0.000 1.051 204 G HN 0.887 nan 8.290 nan 0.000 0.560 205 I N -3.670 116.820 120.570 -0.133 0.000 4.403 205 I HA 0.483 4.661 4.170 0.013 0.000 0.331 205 I C -0.349 175.604 176.117 -0.273 0.000 1.327 205 I CA -0.407 60.742 61.300 -0.251 0.000 1.175 205 I CB 0.330 38.074 38.000 -0.426 0.000 1.165 205 I HN 0.022 nan 8.210 nan 0.000 0.413 206 F N 2.168 122.192 119.950 0.123 0.000 2.371 206 F HA 0.332 4.866 4.527 0.012 0.000 0.329 206 F C 1.181 177.160 175.800 0.299 0.000 1.107 206 F CA -0.156 57.973 58.000 0.216 0.000 1.137 206 F CB 0.661 39.870 39.000 0.349 0.000 1.214 206 F HN -0.176 nan 8.300 nan 0.000 0.536 207 D N -0.494 120.165 120.400 0.433 0.000 2.240 207 D HA 0.039 4.687 4.640 0.013 0.000 0.206 207 D C 0.206 176.676 176.300 0.282 0.000 0.963 207 D CA 0.902 55.091 54.000 0.314 0.000 0.863 207 D CB 0.312 41.236 40.800 0.206 0.000 0.973 207 D HN 0.418 nan 8.370 nan 0.000 0.501 208 S N -1.808 113.968 115.700 0.127 0.000 2.638 208 S HA 0.298 4.776 4.470 0.013 0.000 0.274 208 S C 0.599 174.744 174.600 -0.758 0.000 1.157 208 S CA -0.847 57.099 58.200 -0.423 0.000 0.826 208 S CB 1.885 64.962 63.200 -0.206 0.000 1.139 208 S HN -0.066 nan 8.310 nan 0.000 0.474 209 E N 0.238 119.600 120.200 -1.396 0.000 2.150 209 E HA -0.148 4.210 4.350 0.013 0.000 0.193 209 E C 0.572 177.043 176.600 -0.214 0.000 0.985 209 E CA 1.498 57.297 56.400 -1.002 0.000 0.814 209 E CB -0.201 28.840 29.700 -1.099 0.000 0.752 209 E HN 0.672 nan 8.360 nan 0.000 0.466 210 D N 0.388 120.674 120.400 -0.190 0.000 2.144 210 D HA -0.167 4.480 4.640 0.013 0.000 0.200 210 D C 1.671 177.979 176.300 0.015 0.000 0.978 210 D CA 0.901 54.881 54.000 -0.034 0.000 0.833 210 D CB -0.107 40.685 40.800 -0.013 0.000 0.961 210 D HN 0.306 nan 8.370 nan 0.000 0.470 211 E N -0.612 119.612 120.200 0.038 0.000 2.072 211 E HA -0.167 4.190 4.350 0.013 0.000 0.191 211 E C 1.939 178.485 176.600 -0.090 0.000 0.985 211 E CA 0.424 56.910 56.400 0.142 0.000 0.801 211 E CB -0.143 29.744 29.700 0.313 0.000 0.750 211 E HN 0.280 nan 8.360 nan 0.000 0.452 212 F N 1.505 121.174 119.950 -0.468 0.000 2.095 212 F HA -0.213 4.320 4.527 0.010 0.000 0.298 212 F C 1.848 177.434 175.800 -0.357 0.000 1.104 212 F CA 1.462 58.821 58.000 -1.069 0.000 1.232 212 F CB -0.447 38.195 39.000 -0.596 0.000 0.987 212 F HN -0.011 nan 8.300 nan 0.000 0.475 213 L N 0.284 121.251 121.223 -0.427 0.000 1.994 213 L HA -0.237 4.111 4.340 0.013 0.000 0.208 213 L C 2.337 179.078 176.870 -0.215 0.000 1.071 213 L CA 2.018 56.631 54.840 -0.378 0.000 0.745 213 L CB -0.915 41.113 42.059 -0.051 0.000 0.892 213 L HN 0.210 nan 8.230 nan 0.000 0.431 214 D N -1.129 119.226 120.400 -0.076 0.000 2.144 214 D HA -0.276 4.371 4.640 0.013 0.000 0.199 214 D C 2.037 178.336 176.300 -0.002 0.000 0.984 214 D CA 1.180 55.212 54.000 0.054 0.000 0.834 214 D CB -0.062 40.870 40.800 0.220 0.000 0.955 214 D HN 0.294 nan 8.370 nan 0.000 0.465 215 Y N -0.583 119.465 120.300 -0.422 0.000 2.114 215 Y HA -0.158 4.399 4.550 0.011 0.000 0.284 215 Y C 1.719 177.335 175.900 -0.473 0.000 1.143 215 Y CA 1.862 59.557 58.100 -0.675 0.000 1.135 215 Y CB -0.597 37.343 38.460 -0.867 0.000 0.980 215 Y HN 0.076 nan 8.280 nan 0.000 0.499 216 W N 0.173 121.390 121.300 -0.138 0.000 2.519 216 W HA 0.014 4.687 4.660 0.022 0.000 0.266 216 W C 2.300 178.686 176.519 -0.222 0.000 1.253 216 W CA 0.748 57.937 57.345 -0.261 0.000 1.274 216 W CB -0.117 29.100 29.460 -0.405 0.000 1.114 216 W HN -0.116 nan 8.180 nan 0.000 0.596 217 R N 0.070 120.560 120.500 -0.018 0.000 2.236 217 R HA -0.002 4.346 4.340 0.013 0.000 0.208 217 R C 0.878 177.186 176.300 0.014 0.000 1.036 217 R CA 0.773 56.872 56.100 -0.002 0.000 1.001 217 R CB -0.184 30.106 30.300 -0.017 0.000 0.896 217 R HN 0.181 nan 8.270 nan 0.000 0.464 218 N N -0.673 118.017 118.700 -0.016 0.000 2.238 218 N HA -0.026 4.722 4.740 0.013 0.000 0.235 218 N C -1.090 174.236 175.510 -0.307 0.000 1.209 218 N CA -0.096 52.922 53.050 -0.054 0.000 0.879 218 N CB 0.767 39.307 38.487 0.088 0.000 1.136 218 N HN 0.085 nan 8.380 nan 0.000 0.517 219 Y N 2.620 122.604 120.300 -0.526 0.000 2.335 219 Y HA 0.090 4.647 4.550 0.013 0.000 0.331 219 Y C 0.536 176.118 175.900 -0.529 0.000 1.094 219 Y CA -0.116 57.480 58.100 -0.841 0.000 1.253 219 Y CB 0.560 38.466 38.460 -0.924 0.000 1.203 219 Y HN -0.082 nan 8.280 nan 0.000 0.508 220 E N 5.087 124.802 120.200 -0.808 0.000 2.373 220 E HA 0.103 4.460 4.350 0.013 0.000 0.263 220 E C 0.707 177.116 176.600 -0.319 0.000 1.073 220 E CA -0.229 55.889 56.400 -0.471 0.000 0.894 220 E CB 1.021 30.425 29.700 -0.493 0.000 1.008 220 E HN 0.801 nan 8.360 nan 0.000 0.420 221 R N 0.100 120.575 120.500 -0.042 0.000 2.148 221 R HA -0.052 4.296 4.340 0.013 0.000 0.227 221 R C 1.062 177.384 176.300 0.037 0.000 1.103 221 R CA 1.306 57.475 56.100 0.115 0.000 0.983 221 R CB -0.001 30.360 30.300 0.102 0.000 0.874 221 R HN 0.616 nan 8.270 nan 0.000 0.451 222 T N -5.857 108.651 114.554 -0.077 0.000 2.901 222 T HA 0.502 4.859 4.350 0.013 0.000 0.293 222 T C 1.119 175.739 174.700 -0.134 0.000 1.084 222 T CA -0.333 61.729 62.100 -0.062 0.000 1.008 222 T CB 1.662 70.507 68.868 -0.038 0.000 1.170 222 T HN 0.017 nan 8.240 nan 0.000 0.509 223 S N -0.115 115.532 115.700 -0.088 0.000 2.383 223 S HA 0.207 4.685 4.470 0.013 0.000 0.229 223 S C 1.491 176.022 174.600 -0.114 0.000 1.030 223 S CA 1.947 60.084 58.200 -0.104 0.000 1.002 223 S CB -1.327 61.845 63.200 -0.047 0.000 0.829 223 S HN 1.345 nan 8.310 nan 0.000 0.467 227 N N 1.714 120.305 118.700 -0.181 0.000 2.037 227 N HA -0.223 4.525 4.740 0.013 0.000 0.196 227 N C 1.218 176.677 175.510 -0.086 0.000 1.034 227 N CA 2.348 55.333 53.050 -0.108 0.000 0.861 227 N CB -0.923 37.518 38.487 -0.076 0.000 1.039 227 N HN 0.497 nan 8.380 nan 0.000 0.427 228 D N -1.084 119.262 120.400 -0.089 0.000 2.722 228 D HA 0.449 5.097 4.640 0.013 0.000 0.239 228 D C 0.925 177.199 176.300 -0.042 0.000 1.249 228 D CA 0.416 54.392 54.000 -0.041 0.000 0.830 228 D CB -0.215 40.575 40.800 -0.017 0.000 1.025 228 D HN 0.729 nan 8.370 nan 0.000 0.486 229 K N -1.175 119.141 120.400 -0.140 0.000 2.999 229 K HA 0.434 4.762 4.320 0.013 0.000 0.255 229 K C -1.069 175.405 176.600 -0.210 0.000 1.659 229 K CA -0.093 56.042 56.287 -0.253 0.000 1.029 229 K CB 1.218 33.408 32.500 -0.515 0.000 2.182 229 K HN 0.412 nan 8.250 nan 0.000 0.396 230 Y N -3.086 116.958 120.300 -0.427 0.000 2.558 230 Y HA 0.465 5.023 4.550 0.013 0.000 0.333 230 Y C -0.471 175.262 175.900 -0.279 0.000 1.125 230 Y CA -0.316 57.614 58.100 -0.283 0.000 1.039 230 Y CB 0.760 39.071 38.460 -0.249 0.000 1.331 230 Y HN 0.278 nan 8.280 nan 0.000 0.456 231 N N 0.985 119.701 118.700 0.027 0.000 2.257 231 N HA 0.302 5.049 4.740 0.013 0.000 0.200 231 N C -0.354 175.317 175.510 0.267 0.000 1.163 231 N CA 0.728 53.791 53.050 0.021 0.000 0.891 231 N CB 0.115 38.600 38.487 -0.003 0.000 1.067 231 N HN 0.856 nan 8.380 nan 0.000 0.497 232 N N -1.901 117.005 118.700 0.343 0.000 3.039 232 N HA 0.377 5.125 4.740 0.013 0.000 0.257 232 N C 0.071 175.805 175.510 0.374 0.000 1.497 232 N CA -0.659 52.586 53.050 0.325 0.000 0.861 232 N CB 0.372 38.952 38.487 0.155 0.000 1.479 232 N HN -0.120 nan 8.380 nan 0.000 0.547 233 I N 0.306 120.948 120.570 0.121 0.000 2.286 233 I HA -0.152 4.026 4.170 0.013 0.000 0.248 233 I C 1.547 177.761 176.117 0.163 0.000 1.115 233 I CA 1.660 62.995 61.300 0.059 0.000 1.392 233 I CB -0.648 37.186 38.000 -0.278 0.000 1.065 233 I HN 0.627 nan 8.210 nan 0.000 0.418 234 S N 0.211 115.973 115.700 0.103 0.000 2.356 234 S HA -0.213 4.265 4.470 0.013 0.000 0.223 234 S C 1.864 176.539 174.600 0.125 0.000 1.032 234 S CA 1.633 59.887 58.200 0.089 0.000 1.005 234 S CB -0.430 62.801 63.200 0.053 0.000 0.867 234 S HN 0.560 nan 8.310 nan 0.000 0.449 235 E N -0.131 120.168 120.200 0.164 0.000 2.110 235 E HA -0.173 4.185 4.350 0.013 0.000 0.193 235 E C 1.870 178.595 176.600 0.207 0.000 0.988 235 E CA 1.158 57.668 56.400 0.183 0.000 0.804 235 E CB -0.249 29.572 29.700 0.201 0.000 0.745 235 E HN 0.678 nan 8.360 nan 0.000 0.458 236 Y N 1.750 122.072 120.300 0.036 0.000 2.181 236 Y HA -0.196 4.363 4.550 0.015 0.000 0.288 236 Y C 2.123 178.059 175.900 0.061 0.000 1.146 236 Y CA 1.594 59.545 58.100 -0.248 0.000 1.164 236 Y CB -0.007 38.195 38.460 -0.430 0.000 0.982 236 Y HN -0.188 nan 8.280 nan 0.000 0.515 237 R N 0.025 120.556 120.500 0.052 0.000 2.096 237 R HA -0.186 4.162 4.340 0.013 0.000 0.235 237 R C 2.112 178.418 176.300 0.009 0.000 1.127 237 R CA 1.437 57.529 56.100 -0.014 0.000 0.968 237 R CB -0.460 29.896 30.300 0.095 0.000 0.861 237 R HN 0.354 nan 8.270 nan 0.000 0.440 238 N N 0.116 118.853 118.700 0.062 0.000 2.142 238 N HA -0.197 4.551 4.740 0.013 0.000 0.186 238 N C 1.349 176.937 175.510 0.130 0.000 1.023 238 N CA 1.074 54.178 53.050 0.090 0.000 0.852 238 N CB -0.251 38.285 38.487 0.082 0.000 0.998 238 N HN 0.264 nan 8.380 nan 0.000 0.424 239 W N 0.966 122.213 121.300 -0.088 0.000 2.358 239 W HA -0.025 4.644 4.660 0.015 0.000 0.303 239 W C 1.786 178.204 176.519 -0.169 0.000 1.208 239 W CA 0.984 58.269 57.345 -0.100 0.000 1.274 239 W CB -0.208 29.189 29.460 -0.104 0.000 1.138 239 W HN 0.010 nan 8.180 nan 0.000 0.515 240 I N -0.350 120.071 120.570 -0.247 0.000 2.252 240 I HA -0.287 3.891 4.170 0.013 0.000 0.245 240 I C 2.202 178.166 176.117 -0.255 0.000 1.102 240 I CA 1.497 62.554 61.300 -0.406 0.000 1.385 240 I CB -1.782 35.953 38.000 -0.442 0.000 1.064 240 I HN 0.061 nan 8.210 nan 0.000 0.414 241 Y N 2.359 122.535 120.300 -0.206 0.000 2.114 241 Y HA -0.242 4.315 4.550 0.013 0.000 0.282 241 Y C 2.700 178.508 175.900 -0.154 0.000 1.165 241 Y CA 1.845 59.860 58.100 -0.141 0.000 1.148 241 Y CB -0.206 38.203 38.460 -0.084 0.000 0.972 241 Y HN 0.059 nan 8.280 nan 0.000 0.504 242 R N -0.530 119.944 120.500 -0.044 0.000 2.316 242 R HA 0.066 4.413 4.340 0.013 0.000 0.202 242 R C 1.142 177.298 176.300 -0.240 0.000 1.029 242 R CA 0.808 56.842 56.100 -0.109 0.000 1.018 242 R CB -0.263 30.012 30.300 -0.043 0.000 0.888 242 R HN 0.575 nan 8.270 nan 0.000 0.471 243 G N 1.167 109.757 108.800 -0.351 0.000 2.141 243 G HA2 -0.264 3.704 3.960 0.013 0.000 0.164 243 G HA3 -0.264 3.704 3.960 0.013 0.000 0.164 243 G C -0.182 174.424 174.900 -0.491 0.000 1.009 243 G CA -0.280 44.608 45.100 -0.354 0.000 0.677 243 G HN 0.312 nan 8.290 nan 0.000 0.508 244 R N -1.192 118.789 120.500 -0.866 0.000 3.261 244 R HA -0.194 4.154 4.340 0.013 0.000 0.257 244 R C 0.534 176.318 176.300 -0.861 0.000 1.014 244 R CA 1.812 56.974 56.100 -1.564 0.000 0.681 244 R CB -1.844 27.800 30.300 -1.094 0.000 1.155 244 R HN 1.165 nan 8.270 nan 0.000 0.424 245 K N 0.000 120.036 120.400 -0.606 0.000 2.780 245 K HA 0.000 4.328 4.320 0.013 0.000 0.191 245 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 245 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543