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 3n0y_1_B DATA FIRST_RESID 4 DATA SEQUENCE HFVGKYEVEL KFRVMDLTTL HEQLVAQKAT AFTLNNHEKD IYLDANGQDL DATA SEQUENCE AKQQISMVLR EMNPSGIRLW IVKGPGAERC EASNIEDVSK VQSMLATLGY DATA SEQUENCE HPAFTIEKQR SIYFVGKFHI TVDHLTGLGD FAEIAIMTDD ATELDKLKAE DATA SEQUENCE CRDFANTFGL QVDQQEPRSY RQLLGF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.930 175.328 -0.663 0.000 0.993 4 H CA 0.000 55.617 56.048 -0.717 0.000 1.023 4 H CB 0.000 28.987 29.762 -1.292 0.000 1.292 5 F N 1.862 121.825 119.950 0.022 0.000 2.739 5 F HA 0.402 4.928 4.527 -0.003 0.000 0.345 5 F C -0.017 175.774 175.800 -0.015 0.000 1.373 5 F CA -0.282 57.743 58.000 0.043 0.000 1.160 5 F CB 1.223 40.240 39.000 0.027 0.000 1.137 5 F HN -0.254 nan 8.300 nan 0.000 0.524 6 V N 1.231 121.182 119.914 0.063 0.000 2.347 6 V HA 0.905 5.023 4.120 -0.003 0.000 0.280 6 V C 0.314 176.402 176.094 -0.010 0.000 1.021 6 V CA -0.552 61.754 62.300 0.010 0.000 0.847 6 V CB 0.876 32.677 31.823 -0.036 0.000 0.990 6 V HN 0.576 nan 8.190 nan 0.000 0.444 7 G N 4.339 113.128 108.800 -0.017 0.000 2.352 7 G HA2 0.172 4.130 3.960 -0.003 0.000 0.305 7 G HA3 0.172 4.130 3.960 -0.003 0.000 0.305 7 G C -0.211 174.631 174.900 -0.096 0.000 1.537 7 G CA -0.115 44.961 45.100 -0.040 0.000 0.959 7 G HN 0.742 nan 8.290 nan 0.000 0.668 8 K N -1.071 119.214 120.400 -0.192 0.000 2.367 8 K HA 0.283 4.601 4.320 -0.003 0.000 0.194 8 K C -0.424 175.880 176.600 -0.493 0.000 1.027 8 K CA 0.170 56.244 56.287 -0.355 0.000 1.075 8 K CB 0.320 32.542 32.500 -0.462 0.000 0.845 8 K HN 0.366 nan 8.250 nan 0.000 0.529 9 Y N 1.597 121.868 120.300 -0.047 0.000 2.409 9 Y HA 0.374 4.923 4.550 -0.002 0.000 0.339 9 Y C -0.634 175.239 175.900 -0.045 0.000 1.033 9 Y CA -1.259 56.814 58.100 -0.045 0.000 1.094 9 Y CB 1.861 40.295 38.460 -0.044 0.000 1.210 9 Y HN 0.027 nan 8.280 nan 0.000 0.456 10 E N 2.194 122.470 120.200 0.126 0.000 2.244 10 E HA 0.482 4.830 4.350 -0.003 0.000 0.260 10 E C -1.827 174.805 176.600 0.053 0.000 0.884 10 E CA -0.584 55.851 56.400 0.058 0.000 0.777 10 E CB 1.476 31.199 29.700 0.039 0.000 1.197 10 E HN 0.490 nan 8.360 nan 0.000 0.416 11 V N 4.428 124.360 119.914 0.030 0.000 2.488 11 V HA 0.292 4.410 4.120 -0.003 0.000 0.277 11 V C 0.081 176.203 176.094 0.048 0.000 1.046 11 V CA 0.082 62.400 62.300 0.030 0.000 0.986 11 V CB 1.132 32.965 31.823 0.017 0.000 0.989 11 V HN 0.694 nan 8.190 nan 0.000 0.475 12 E N 4.806 125.036 120.200 0.050 0.000 2.321 12 E HA 0.591 4.940 4.350 -0.003 0.000 0.278 12 E C -1.937 174.687 176.600 0.039 0.000 0.902 12 E CA -0.714 55.725 56.400 0.066 0.000 0.758 12 E CB 1.981 31.713 29.700 0.053 0.000 1.213 12 E HN 0.598 nan 8.360 nan 0.000 0.426 13 L N 3.704 124.970 121.223 0.073 0.000 2.362 13 L HA 0.545 4.883 4.340 -0.003 0.000 0.275 13 L C -0.277 176.545 176.870 -0.081 0.000 0.998 13 L CA -0.840 53.973 54.840 -0.044 0.000 0.820 13 L CB 1.911 44.000 42.059 0.050 0.000 1.270 13 L HN 0.381 nan 8.230 nan 0.000 0.415 14 K N 2.675 122.916 120.400 -0.265 0.000 2.182 14 K HA 0.650 4.968 4.320 -0.003 0.000 0.262 14 K C -1.716 174.667 176.600 -0.362 0.000 0.957 14 K CA -0.434 55.760 56.287 -0.156 0.000 0.842 14 K CB 1.299 33.693 32.500 -0.177 0.000 1.099 14 K HN 0.315 nan 8.250 nan 0.000 0.438 15 F N 2.113 122.162 119.950 0.165 0.000 2.556 15 F HA 0.439 4.964 4.527 -0.003 0.000 0.314 15 F C 0.232 176.154 175.800 0.204 0.000 1.106 15 F CA -0.924 57.164 58.000 0.146 0.000 0.911 15 F CB 1.768 40.816 39.000 0.080 0.000 1.190 15 F HN 0.372 nan 8.300 nan 0.000 0.448 16 R N 1.397 122.061 120.500 0.272 0.000 2.570 16 R HA 0.383 4.721 4.340 -0.003 0.000 0.277 16 R C -1.020 175.283 176.300 0.006 0.000 1.039 16 R CA -0.308 55.772 56.100 -0.035 0.000 1.065 16 R CB 0.512 30.764 30.300 -0.080 0.000 0.964 16 R HN 0.334 nan 8.270 nan 0.000 0.428 17 V N 5.138 124.988 119.914 -0.107 0.000 2.350 17 V HA 0.066 4.185 4.120 -0.003 0.000 0.276 17 V C 0.811 176.866 176.094 -0.065 0.000 1.028 17 V CA -0.284 61.987 62.300 -0.048 0.000 0.860 17 V CB 1.497 33.298 31.823 -0.037 0.000 0.990 17 V HN 0.780 nan 8.190 nan 0.000 0.453 18 M N 2.001 121.578 119.600 -0.039 0.000 2.501 18 M HA 0.235 4.713 4.480 -0.003 0.000 0.261 18 M C 0.465 176.751 176.300 -0.023 0.000 1.129 18 M CA 0.678 55.958 55.300 -0.033 0.000 1.126 18 M CB -0.411 32.176 32.600 -0.021 0.000 1.359 18 M HN 0.683 nan 8.290 nan 0.000 0.471 19 D N 0.542 120.927 120.400 -0.026 0.000 2.364 19 D HA 0.254 4.892 4.640 -0.003 0.000 0.251 19 D C 0.665 176.951 176.300 -0.024 0.000 1.282 19 D CA -0.047 53.942 54.000 -0.018 0.000 0.927 19 D CB 0.555 41.342 40.800 -0.022 0.000 1.267 19 D HN 0.036 nan 8.370 nan 0.000 0.531 20 L N 1.236 122.456 121.223 -0.005 0.000 2.127 20 L HA -0.146 4.192 4.340 -0.003 0.000 0.211 20 L C 1.984 178.877 176.870 0.037 0.000 1.089 20 L CA 1.244 56.078 54.840 -0.009 0.000 0.757 20 L CB -0.188 41.919 42.059 0.079 0.000 0.899 20 L HN 0.367 nan 8.230 nan 0.000 0.434 21 T N -1.307 113.289 114.554 0.070 0.000 2.674 21 T HA -0.201 4.147 4.350 -0.003 0.000 0.265 21 T C 1.851 176.576 174.700 0.042 0.000 1.039 21 T CA 2.003 64.153 62.100 0.083 0.000 1.150 21 T CB -0.305 68.591 68.868 0.048 0.000 0.864 21 T HN 0.345 nan 8.240 nan 0.000 0.427 22 T N 2.395 116.948 114.554 -0.001 0.000 2.720 22 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 22 T C 1.890 176.572 174.700 -0.030 0.000 1.037 22 T CA 1.033 63.117 62.100 -0.027 0.000 1.144 22 T CB -0.495 68.346 68.868 -0.045 0.000 0.864 22 T HN 0.122 nan 8.240 nan 0.000 0.444 23 L N 0.640 121.832 121.223 -0.053 0.000 2.017 23 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 23 L C 2.138 178.963 176.870 -0.075 0.000 1.073 23 L CA 1.934 56.738 54.840 -0.061 0.000 0.745 23 L CB -0.804 41.135 42.059 -0.199 0.000 0.894 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 H N -0.845 118.223 119.070 -0.002 0.000 2.423 24 H HA -0.087 4.467 4.556 -0.003 0.000 0.297 24 H C 2.078 177.390 175.328 -0.026 0.000 1.075 24 H CA 1.470 57.497 56.048 -0.035 0.000 1.342 24 H CB 0.174 29.924 29.762 -0.020 0.000 1.395 24 H HN 0.486 nan 8.280 nan 0.000 0.530 25 E N 0.189 120.440 120.200 0.086 0.000 2.150 25 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 25 E C 1.975 178.562 176.600 -0.021 0.000 0.985 25 E CA 0.590 57.005 56.400 0.025 0.000 0.814 25 E CB 0.197 29.896 29.700 -0.000 0.000 0.752 25 E HN 0.417 nan 8.360 nan 0.000 0.466 26 Q N 0.190 119.961 119.800 -0.048 0.000 2.187 26 Q HA -0.033 4.306 4.340 -0.003 0.000 0.199 26 Q C 2.305 178.283 176.000 -0.037 0.000 0.957 26 Q CA 0.678 56.367 55.803 -0.191 0.000 0.857 26 Q CB -0.032 28.426 28.738 -0.465 0.000 0.929 26 Q HN 0.362 nan 8.270 nan 0.000 0.453 27 L N -0.262 121.065 121.223 0.174 0.000 2.042 27 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 27 L C 2.344 179.256 176.870 0.070 0.000 1.076 27 L CA 0.912 55.842 54.840 0.149 0.000 0.749 27 L CB -0.536 41.435 42.059 -0.148 0.000 0.893 27 L HN 0.030 nan 8.230 nan 0.000 0.432 28 V N -0.137 119.801 119.914 0.041 0.000 2.307 28 V HA -0.252 3.866 4.120 -0.003 0.000 0.245 28 V C 2.737 178.846 176.094 0.025 0.000 1.045 28 V CA 1.717 64.040 62.300 0.039 0.000 1.024 28 V CB -0.902 30.939 31.823 0.030 0.000 0.651 28 V HN 0.475 nan 8.190 nan 0.000 0.449 29 A N -0.670 122.143 122.820 -0.012 0.000 1.978 29 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 29 A C 2.048 179.619 177.584 -0.021 0.000 1.170 29 A CA 1.736 53.752 52.037 -0.036 0.000 0.636 29 A CB -0.383 18.564 19.000 -0.089 0.000 0.810 29 A HN 0.670 nan 8.150 nan 0.000 0.448 30 Q N -1.353 118.444 119.800 -0.006 0.000 2.280 30 Q HA 0.158 4.497 4.340 -0.003 0.000 0.201 30 Q C -0.537 175.541 176.000 0.132 0.000 0.890 30 Q CA -0.025 55.809 55.803 0.052 0.000 0.947 30 Q CB 0.259 29.025 28.738 0.046 0.000 1.081 30 Q HN 0.610 nan 8.270 nan 0.000 0.502 31 K N 0.112 120.578 120.400 0.110 0.000 3.071 31 K HA -0.188 4.130 4.320 -0.003 0.000 0.265 31 K C -0.278 176.428 176.600 0.178 0.000 1.060 31 K CA 0.213 56.576 56.287 0.126 0.000 0.767 31 K CB -1.617 30.948 32.500 0.108 0.000 1.241 31 K HN 0.387 nan 8.250 nan 0.000 0.486 32 A N 1.396 124.339 122.820 0.205 0.000 2.561 32 A HA 0.163 4.481 4.320 -0.003 0.000 0.234 32 A C 0.819 178.558 177.584 0.258 0.000 1.055 32 A CA 1.027 53.220 52.037 0.259 0.000 0.756 32 A CB 0.138 19.265 19.000 0.212 0.000 0.986 32 A HN 0.403 nan 8.150 nan 0.000 0.505 33 T N 0.093 114.810 114.554 0.271 0.000 2.795 33 T HA 0.638 4.987 4.350 -0.003 0.000 0.282 33 T C -0.038 174.734 174.700 0.121 0.000 0.980 33 T CA -0.068 62.157 62.100 0.208 0.000 1.012 33 T CB 1.315 70.306 68.868 0.205 0.000 0.936 33 T HN 1.537 nan 8.240 nan 0.000 0.457 34 A N 3.791 126.658 122.820 0.079 0.000 2.404 34 A HA 0.498 4.817 4.320 -0.003 0.000 0.273 34 A C 0.457 177.888 177.584 -0.255 0.000 1.144 34 A CA -0.799 51.123 52.037 -0.192 0.000 0.806 34 A CB -0.435 18.485 19.000 -0.134 0.000 1.080 34 A HN 1.034 nan 8.150 nan 0.000 0.509 35 F N 2.964 122.529 119.950 -0.640 0.000 2.262 35 F HA 0.129 4.654 4.527 -0.003 0.000 0.292 35 F C 1.155 176.774 175.800 -0.301 0.000 1.081 35 F CA 1.510 59.184 58.000 -0.544 0.000 1.355 35 F CB 0.398 38.844 39.000 -0.923 0.000 1.069 35 F HN 0.564 nan 8.300 nan 0.000 0.506 36 T N -0.190 114.100 114.554 -0.440 0.000 2.933 36 T HA 0.587 4.935 4.350 -0.003 0.000 0.305 36 T C -1.113 173.399 174.700 -0.313 0.000 1.092 36 T CA -0.739 61.126 62.100 -0.392 0.000 1.008 36 T CB 1.941 70.626 68.868 -0.304 0.000 1.102 36 T HN 0.065 nan 8.240 nan 0.000 0.469 37 L N 2.261 123.352 121.223 -0.219 0.000 2.362 37 L HA 0.523 4.861 4.340 -0.003 0.000 0.275 37 L C 0.138 176.965 176.870 -0.072 0.000 0.998 37 L CA -1.153 53.595 54.840 -0.153 0.000 0.820 37 L CB 1.575 43.571 42.059 -0.105 0.000 1.270 37 L HN 0.944 nan 8.230 nan 0.000 0.415 38 N N 1.675 120.363 118.700 -0.019 0.000 2.707 38 N HA -0.236 4.502 4.740 -0.003 0.000 0.253 38 N C -0.422 175.100 175.510 0.020 0.000 0.998 38 N CA 0.273 53.335 53.050 0.020 0.000 0.751 38 N CB -1.048 37.451 38.487 0.020 0.000 0.920 38 N HN 0.626 nan 8.380 nan 0.000 0.539 39 N N 0.605 119.311 118.700 0.010 0.000 2.529 39 N HA 0.009 4.747 4.740 -0.003 0.000 0.278 39 N C -0.426 175.134 175.510 0.083 0.000 1.146 39 N CA -0.256 52.807 53.050 0.021 0.000 0.980 39 N CB 0.606 39.078 38.487 -0.024 0.000 1.124 39 N HN 0.297 nan 8.380 nan 0.000 0.458 40 H N 2.308 121.379 119.070 0.002 0.000 2.767 40 H HA 0.075 4.629 4.556 -0.003 0.000 0.316 40 H C -0.708 174.627 175.328 0.012 0.000 1.059 40 H CA 0.307 56.364 56.048 0.014 0.000 1.461 40 H CB 0.660 30.429 29.762 0.013 0.000 1.475 40 H HN 0.492 nan 8.280 nan 0.000 0.531 41 E N 5.167 125.124 120.200 -0.405 0.000 2.145 41 E HA 0.133 4.482 4.350 -0.003 0.000 0.270 41 E C -0.699 175.644 176.600 -0.428 0.000 0.906 41 E CA -0.725 55.493 56.400 -0.304 0.000 0.761 41 E CB 2.043 31.666 29.700 -0.129 0.000 1.116 41 E HN 0.457 nan 8.360 nan 0.000 0.408 42 K N 3.604 123.823 120.400 -0.302 0.000 2.339 42 K HA 0.199 4.517 4.320 -0.003 0.000 0.264 42 K C -1.304 175.252 176.600 -0.074 0.000 0.986 42 K CA -0.602 55.582 56.287 -0.172 0.000 0.866 42 K CB 0.781 33.229 32.500 -0.087 0.000 1.103 42 K HN 0.303 nan 8.250 nan 0.000 0.441 43 D N 4.870 125.260 120.400 -0.018 0.000 2.349 43 D HA 0.287 4.925 4.640 -0.003 0.000 0.232 43 D C -0.270 176.043 176.300 0.022 0.000 1.071 43 D CA -0.226 53.763 54.000 -0.019 0.000 0.832 43 D CB 1.210 42.045 40.800 0.057 0.000 1.086 43 D HN 0.456 nan 8.370 nan 0.000 0.504 44 I N 2.998 123.523 120.570 -0.076 0.000 2.304 44 I HA 0.156 4.324 4.170 -0.003 0.000 0.291 44 I C -0.407 175.596 176.117 -0.189 0.000 1.018 44 I CA -0.755 60.497 61.300 -0.080 0.000 1.260 44 I CB 0.440 38.395 38.000 -0.074 0.000 1.390 44 I HN 0.152 nan 8.210 nan 0.000 0.475 45 Y N 6.777 126.810 120.300 -0.446 0.000 2.316 45 Y HA 0.489 5.037 4.550 -0.003 0.000 0.331 45 Y C 0.044 175.682 175.900 -0.437 0.000 1.083 45 Y CA -0.297 57.468 58.100 -0.559 0.000 1.206 45 Y CB 0.886 38.618 38.460 -1.212 0.000 1.195 45 Y HN 0.334 nan 8.280 nan 0.000 0.497 46 L N 3.741 124.886 121.223 -0.130 0.000 2.346 46 L HA 0.613 4.951 4.340 -0.003 0.000 0.274 46 L C -0.653 176.240 176.870 0.039 0.000 1.007 46 L CA -0.733 54.082 54.840 -0.042 0.000 0.818 46 L CB 1.916 43.959 42.059 -0.027 0.000 1.284 46 L HN 0.546 nan 8.230 nan 0.000 0.424 47 D N 0.481 120.960 120.400 0.131 0.000 2.615 47 D HA 0.594 5.232 4.640 -0.003 0.000 0.267 47 D C -1.094 175.359 176.300 0.256 0.000 1.236 47 D CA -0.309 53.825 54.000 0.223 0.000 0.839 47 D CB 2.543 43.445 40.800 0.169 0.000 1.380 47 D HN 0.575 nan 8.370 nan 0.000 0.433 48 A N 1.175 124.140 122.820 0.242 0.000 2.332 48 A HA 0.250 4.569 4.320 -0.003 0.000 0.258 48 A C 1.259 178.916 177.584 0.122 0.000 1.087 48 A CA -0.175 51.912 52.037 0.082 0.000 0.802 48 A CB 0.163 19.164 19.000 0.002 0.000 1.042 48 A HN 0.608 nan 8.150 nan 0.000 0.489 49 N N 1.552 120.324 118.700 0.119 0.000 2.096 49 N HA -0.178 4.560 4.740 -0.003 0.000 0.195 49 N C 1.483 177.037 175.510 0.072 0.000 1.017 49 N CA 2.032 55.137 53.050 0.092 0.000 0.870 49 N CB -0.363 38.159 38.487 0.057 0.000 1.024 49 N HN 0.797 nan 8.380 nan 0.000 0.434 50 G N -0.109 108.728 108.800 0.061 0.000 3.181 50 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.219 50 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.219 50 G C 0.038 174.981 174.900 0.072 0.000 1.182 50 G CA -0.171 44.963 45.100 0.057 0.000 0.791 50 G HN 0.326 nan 8.290 nan 0.000 0.537 51 Q N -0.314 119.543 119.800 0.095 0.000 2.475 51 Q HA -0.212 4.126 4.340 -0.003 0.000 0.280 51 Q C 0.484 176.547 176.000 0.106 0.000 1.234 51 Q CA 0.562 56.432 55.803 0.112 0.000 0.873 51 Q CB -1.224 27.578 28.738 0.107 0.000 1.256 51 Q HN 0.474 nan 8.270 nan 0.000 0.475 52 D N 0.295 120.759 120.400 0.107 0.000 2.158 52 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 52 D C 1.705 178.072 176.300 0.111 0.000 0.995 52 D CA 1.399 55.461 54.000 0.103 0.000 0.846 52 D CB 0.009 40.876 40.800 0.112 0.000 0.941 52 D HN 0.449 nan 8.370 nan 0.000 0.456 53 L N 0.093 121.397 121.223 0.135 0.000 2.068 53 L HA 0.020 4.358 4.340 -0.003 0.000 0.204 53 L C 2.510 179.434 176.870 0.089 0.000 1.076 53 L CA 0.866 55.769 54.840 0.104 0.000 0.753 53 L CB -0.536 41.580 42.059 0.094 0.000 0.910 53 L HN 0.001 nan 8.230 nan 0.000 0.439 54 A N 0.501 123.386 122.820 0.109 0.000 1.917 54 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 54 A C 2.255 179.886 177.584 0.077 0.000 1.182 54 A CA 1.804 53.903 52.037 0.104 0.000 0.633 54 A CB -0.450 18.625 19.000 0.124 0.000 0.819 54 A HN 0.328 nan 8.150 nan 0.000 0.448 55 K N -0.627 119.817 120.400 0.072 0.000 2.280 55 K HA -0.141 4.177 4.320 -0.003 0.000 0.202 55 K C 1.489 178.118 176.600 0.047 0.000 1.047 55 K CA 1.391 57.711 56.287 0.056 0.000 0.942 55 K CB -0.108 32.424 32.500 0.054 0.000 0.739 55 K HN 0.650 nan 8.250 nan 0.000 0.457 56 Q N 0.233 120.063 119.800 0.049 0.000 2.246 56 Q HA 0.048 4.386 4.340 -0.003 0.000 0.202 56 Q C -0.726 175.294 176.000 0.034 0.000 0.883 56 Q CA -0.111 55.715 55.803 0.038 0.000 0.952 56 Q CB 0.642 29.403 28.738 0.037 0.000 1.078 56 Q HN 0.176 nan 8.270 nan 0.000 0.493 57 Q N 0.251 120.076 119.800 0.041 0.000 2.451 57 Q HA -0.201 4.137 4.340 -0.003 0.000 0.305 57 Q C -0.868 175.153 176.000 0.035 0.000 1.345 57 Q CA 0.623 56.451 55.803 0.041 0.000 0.854 57 Q CB -1.691 27.066 28.738 0.031 0.000 1.162 57 Q HN 0.439 nan 8.270 nan 0.000 0.440 58 I N -0.061 120.532 120.570 0.039 0.000 2.404 58 I HA 0.398 4.566 4.170 -0.003 0.000 0.293 58 I C 0.260 176.405 176.117 0.046 0.000 0.992 58 I CA -0.607 60.704 61.300 0.019 0.000 1.149 58 I CB 2.028 40.025 38.000 -0.004 0.000 1.315 58 I HN -0.013 nan 8.210 nan 0.000 0.446 59 S N 6.528 122.250 115.700 0.037 0.000 2.532 59 S HA 0.687 5.155 4.470 -0.003 0.000 0.301 59 S C -0.685 173.884 174.600 -0.053 0.000 1.083 59 S CA -0.641 57.604 58.200 0.075 0.000 1.025 59 S CB 1.802 65.112 63.200 0.183 0.000 1.056 59 S HN 0.575 nan 8.310 nan 0.000 0.494 60 M N 3.612 123.158 119.600 -0.091 0.000 2.263 60 M HA 0.634 5.112 4.480 -0.003 0.000 0.295 60 M C -2.090 174.063 176.300 -0.245 0.000 1.028 60 M CA -0.436 54.770 55.300 -0.157 0.000 0.921 60 M CB 1.216 33.745 32.600 -0.120 0.000 1.601 60 M HN 0.413 nan 8.290 nan 0.000 0.440 61 V N 5.735 125.489 119.914 -0.265 0.000 2.656 61 V HA 0.542 4.660 4.120 -0.003 0.000 0.307 61 V C -0.815 175.209 176.094 -0.116 0.000 1.051 61 V CA -0.730 61.346 62.300 -0.373 0.000 0.893 61 V CB 2.154 33.625 31.823 -0.587 0.000 0.999 61 V HN 0.806 nan 8.190 nan 0.000 0.426 62 L N 4.760 125.912 121.223 -0.119 0.000 2.287 62 L HA 0.664 5.002 4.340 -0.003 0.000 0.287 62 L C -0.026 176.795 176.870 -0.081 0.000 1.022 62 L CA -0.363 54.449 54.840 -0.047 0.000 0.814 62 L CB 1.487 43.512 42.059 -0.057 0.000 1.217 62 L HN 0.627 nan 8.230 nan 0.000 0.420 63 R N 2.931 123.396 120.500 -0.059 0.000 2.562 63 R HA 0.468 4.806 4.340 -0.003 0.000 0.298 63 R C -1.004 175.268 176.300 -0.046 0.000 0.961 63 R CA -0.533 55.527 56.100 -0.066 0.000 0.881 63 R CB 1.912 32.169 30.300 -0.072 0.000 1.159 63 R HN 0.619 nan 8.270 nan 0.000 0.450 64 E N 4.414 124.583 120.200 -0.051 0.000 2.187 64 E HA 0.316 4.664 4.350 -0.003 0.000 0.268 64 E C -1.268 175.301 176.600 -0.051 0.000 0.896 64 E CA -0.723 55.654 56.400 -0.038 0.000 0.766 64 E CB 1.480 31.164 29.700 -0.025 0.000 1.142 64 E HN 0.495 nan 8.360 nan 0.000 0.408 65 M N 3.350 122.927 119.600 -0.038 0.000 2.253 65 M HA 0.432 4.910 4.480 -0.003 0.000 0.314 65 M C -0.982 175.305 176.300 -0.021 0.000 1.019 65 M CA -0.729 54.547 55.300 -0.041 0.000 0.932 65 M CB 1.784 34.358 32.600 -0.042 0.000 1.606 65 M HN 0.253 nan 8.290 nan 0.000 0.430 66 N N 3.455 122.159 118.700 0.007 0.000 2.238 66 N HA 0.490 5.228 4.740 -0.003 0.000 0.302 66 N C -2.398 173.123 175.510 0.019 0.000 1.072 66 N CA -1.350 51.710 53.050 0.017 0.000 0.792 66 N CB 2.171 40.689 38.487 0.050 0.000 1.425 66 N HN 0.352 nan 8.380 nan 0.000 0.478 67 P HA 0.056 nan 4.420 nan 0.000 0.261 67 P C 0.838 178.110 177.300 -0.047 0.000 1.352 67 P CA 0.143 63.230 63.100 -0.022 0.000 0.891 67 P CB 0.166 31.853 31.700 -0.022 0.000 1.383 68 S N -0.208 115.448 115.700 -0.073 0.000 2.419 68 S HA -0.028 4.440 4.470 -0.003 0.000 0.235 68 S C 1.909 176.465 174.600 -0.073 0.000 1.019 68 S CA 1.278 59.413 58.200 -0.109 0.000 0.982 68 S CB -1.806 61.286 63.200 -0.180 0.000 0.789 68 S HN 0.304 nan 8.310 nan 0.000 0.490 69 G N 0.991 109.764 108.800 -0.046 0.000 2.155 69 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.257 69 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.257 69 G C 0.079 174.966 174.900 -0.022 0.000 0.983 69 G CA 0.349 45.432 45.100 -0.027 0.000 0.676 69 G HN 0.646 nan 8.290 nan 0.000 0.528 70 I N 0.178 120.730 120.570 -0.030 0.000 2.648 70 I HA 0.371 4.539 4.170 -0.003 0.000 0.284 70 I C 0.870 176.981 176.117 -0.010 0.000 1.153 70 I CA 0.142 61.437 61.300 -0.010 0.000 1.426 70 I CB 0.676 38.675 38.000 -0.002 0.000 1.381 70 I HN 0.063 nan 8.210 nan 0.000 0.571 71 R N 6.143 126.643 120.500 -0.000 0.000 2.628 71 R HA 0.754 5.092 4.340 -0.003 0.000 0.288 71 R C -1.506 174.800 176.300 0.009 0.000 0.980 71 R CA -0.500 55.599 56.100 -0.003 0.000 0.891 71 R CB 1.968 32.266 30.300 -0.003 0.000 1.188 71 R HN 0.486 nan 8.270 nan 0.000 0.450 72 L N 1.484 122.712 121.223 0.009 0.000 2.422 72 L HA 0.573 4.911 4.340 -0.003 0.000 0.264 72 L C -1.358 175.566 176.870 0.091 0.000 0.984 72 L CA -0.834 54.020 54.840 0.023 0.000 0.819 72 L CB 2.020 44.053 42.059 -0.042 0.000 1.330 72 L HN 0.584 nan 8.230 nan 0.000 0.410 73 W N 5.104 126.341 121.300 -0.105 0.000 2.417 73 W HA 0.731 5.390 4.660 -0.001 0.000 0.315 73 W C -1.499 174.942 176.519 -0.131 0.000 1.045 73 W CA -1.118 56.153 57.345 -0.123 0.000 1.221 73 W CB 0.917 30.313 29.460 -0.107 0.000 1.309 73 W HN 0.202 nan 8.180 nan 0.000 0.453 74 I N 6.804 127.212 120.570 -0.270 0.000 2.498 74 I HA 0.335 4.504 4.170 -0.003 0.000 0.290 74 I C -0.773 175.073 176.117 -0.452 0.000 1.032 74 I CA -1.184 59.900 61.300 -0.360 0.000 1.073 74 I CB 2.023 39.892 38.000 -0.219 0.000 1.251 74 I HN -0.006 nan 8.210 nan 0.000 0.426 75 V N 6.409 126.029 119.914 -0.491 0.000 2.350 75 V HA 0.384 4.502 4.120 -0.003 0.000 0.285 75 V C -0.071 175.876 176.094 -0.244 0.000 1.014 75 V CA -0.837 61.235 62.300 -0.381 0.000 0.831 75 V CB 1.463 33.004 31.823 -0.469 0.000 1.000 75 V HN 0.565 nan 8.190 nan 0.000 0.433 76 K N 3.341 123.645 120.400 -0.159 0.000 2.156 76 K HA 0.753 5.071 4.320 -0.003 0.000 0.271 76 K C 0.525 177.084 176.600 -0.068 0.000 0.995 76 K CA 0.315 56.546 56.287 -0.094 0.000 0.890 76 K CB 1.885 34.359 32.500 -0.042 0.000 1.073 76 K HN 1.045 nan 8.250 nan 0.000 0.454 77 G N 3.314 112.081 108.800 -0.056 0.000 2.549 77 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.404 77 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.404 77 G C -2.971 171.900 174.900 -0.048 0.000 1.292 77 G CA -1.123 43.959 45.100 -0.030 0.000 0.935 77 G HN 0.407 nan 8.290 nan 0.000 0.512 78 P HA 0.490 nan 4.420 nan 0.000 0.276 78 P C 0.963 178.269 177.300 0.011 0.000 1.235 78 P CA 1.759 64.858 63.100 -0.003 0.000 0.772 78 P CB 0.806 32.508 31.700 0.003 0.000 0.871 79 G N 2.418 111.228 108.800 0.016 0.000 2.698 79 G HA2 0.024 3.982 3.960 -0.003 0.000 0.233 79 G HA3 0.024 3.982 3.960 -0.003 0.000 0.233 79 G C -0.241 174.674 174.900 0.026 0.000 1.352 79 G CA -0.326 44.787 45.100 0.021 0.000 0.879 79 G HN 0.714 nan 8.290 nan 0.000 0.567 80 A N -0.511 122.325 122.820 0.027 0.000 2.425 80 A HA 0.608 4.926 4.320 -0.003 0.000 0.249 80 A C 1.304 178.921 177.584 0.056 0.000 1.084 80 A CA 1.405 53.458 52.037 0.028 0.000 0.781 80 A CB -0.154 18.855 19.000 0.014 0.000 1.019 80 A HN 1.792 nan 8.150 nan 0.000 0.490 81 E N -0.729 119.506 120.200 0.058 0.000 3.916 81 E HA -0.177 4.172 4.350 -0.003 0.000 0.331 81 E C -0.117 176.588 176.600 0.175 0.000 0.729 81 E CA 1.026 57.488 56.400 0.104 0.000 1.222 81 E CB -0.887 28.866 29.700 0.089 0.000 1.633 81 E HN 0.722 nan 8.360 nan 0.000 0.437 82 R N 0.550 121.109 120.500 0.099 0.000 2.265 82 R HA 0.543 4.881 4.340 -0.003 0.000 0.319 82 R C -0.451 175.814 176.300 -0.059 0.000 1.006 82 R CA -0.086 56.011 56.100 -0.007 0.000 0.880 82 R CB 1.734 32.011 30.300 -0.039 0.000 1.077 82 R HN 0.195 nan 8.270 nan 0.000 0.454 83 C N 2.909 122.144 119.300 -0.108 0.000 2.931 83 C HA 0.390 4.848 4.460 -0.003 0.000 0.370 83 C C -1.320 173.577 174.990 -0.156 0.000 1.071 83 C CA -0.455 58.493 59.018 -0.116 0.000 1.266 83 C CB 1.594 29.298 27.740 -0.061 0.000 1.691 83 C HN 0.875 nan 8.230 nan 0.000 0.511 84 E N 2.613 122.691 120.200 -0.203 0.000 2.317 84 E HA 0.757 5.105 4.350 -0.003 0.000 0.270 84 E C -0.884 175.556 176.600 -0.267 0.000 0.885 84 E CA -0.547 55.721 56.400 -0.220 0.000 0.760 84 E CB 2.273 31.819 29.700 -0.255 0.000 1.227 84 E HN 0.924 nan 8.360 nan 0.000 0.434 85 A N 1.307 123.998 122.820 -0.214 0.000 2.498 85 A HA 0.724 5.042 4.320 -0.003 0.000 0.298 85 A C -1.140 176.353 177.584 -0.151 0.000 1.075 85 A CA -0.622 51.281 52.037 -0.223 0.000 0.714 85 A CB 2.194 21.087 19.000 -0.178 0.000 1.299 85 A HN 0.342 nan 8.150 nan 0.000 0.407 86 S N 0.358 116.000 115.700 -0.098 0.000 2.521 86 S HA 0.512 4.980 4.470 -0.003 0.000 0.295 86 S C -0.547 174.090 174.600 0.063 0.000 1.098 86 S CA -0.646 57.564 58.200 0.017 0.000 0.999 86 S CB 0.567 63.838 63.200 0.118 0.000 1.034 86 S HN 0.721 nan 8.310 nan 0.000 0.483 87 N N 2.553 121.283 118.700 0.050 0.000 2.492 87 N HA 0.442 5.180 4.740 -0.003 0.000 0.260 87 N C -0.199 175.353 175.510 0.070 0.000 1.215 87 N CA 0.177 53.259 53.050 0.053 0.000 0.923 87 N CB 0.424 38.942 38.487 0.051 0.000 1.092 87 N HN 0.646 nan 8.380 nan 0.000 0.448 88 I N -2.534 118.070 120.570 0.056 0.000 2.828 88 I HA 0.425 4.593 4.170 -0.003 0.000 0.302 88 I C 0.146 176.271 176.117 0.013 0.000 1.101 88 I CA -0.789 60.533 61.300 0.036 0.000 1.031 88 I CB 2.449 40.465 38.000 0.027 0.000 1.231 88 I HN 0.456 nan 8.210 nan 0.000 0.427 89 E N 0.664 120.864 120.200 -0.001 0.000 2.318 89 E HA 0.017 4.365 4.350 -0.003 0.000 0.193 89 E C -0.502 176.090 176.600 -0.014 0.000 0.998 89 E CA 0.625 57.022 56.400 -0.005 0.000 0.859 89 E CB 0.340 30.037 29.700 -0.006 0.000 0.812 89 E HN 0.590 nan 8.360 nan 0.000 0.492 90 D N -0.153 120.231 120.400 -0.027 0.000 2.470 90 D HA 0.054 4.693 4.640 -0.003 0.000 0.233 90 D C 0.684 176.953 176.300 -0.051 0.000 1.372 90 D CA -0.244 53.736 54.000 -0.034 0.000 0.994 90 D CB 1.602 42.380 40.800 -0.035 0.000 1.377 90 D HN -0.236 nan 8.370 nan 0.000 0.586 91 V N 2.708 122.595 119.914 -0.044 0.000 2.287 91 V HA -0.212 3.906 4.120 -0.003 0.000 0.248 91 V C 2.438 178.491 176.094 -0.069 0.000 1.053 91 V CA 2.231 64.496 62.300 -0.057 0.000 1.027 91 V CB -0.576 31.222 31.823 -0.041 0.000 0.646 91 V HN 0.620 nan 8.190 nan 0.000 0.447 92 S N -0.583 115.087 115.700 -0.051 0.000 2.383 92 S HA -0.280 4.188 4.470 -0.003 0.000 0.229 92 S C 2.065 176.628 174.600 -0.062 0.000 1.030 92 S CA 2.203 60.374 58.200 -0.047 0.000 1.002 92 S CB -0.245 62.936 63.200 -0.032 0.000 0.829 92 S HN 0.550 nan 8.310 nan 0.000 0.467 93 K N 1.120 121.479 120.400 -0.068 0.000 2.025 93 K HA 0.076 4.395 4.320 -0.003 0.000 0.207 93 K C 1.843 178.372 176.600 -0.118 0.000 1.049 93 K CA 1.825 58.065 56.287 -0.078 0.000 0.933 93 K CB -0.985 31.473 32.500 -0.069 0.000 0.714 93 K HN 0.265 nan 8.250 nan 0.000 0.438 94 V N 1.410 121.231 119.914 -0.156 0.000 2.427 94 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 94 V C 2.602 178.548 176.094 -0.247 0.000 1.051 94 V CA 2.073 64.218 62.300 -0.258 0.000 1.048 94 V CB -0.584 31.032 31.823 -0.346 0.000 0.666 94 V HN 0.506 nan 8.190 nan 0.000 0.456 95 Q N -0.186 119.511 119.800 -0.170 0.000 2.096 95 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 95 Q C 2.470 178.412 176.000 -0.097 0.000 0.982 95 Q CA 2.193 57.920 55.803 -0.127 0.000 0.850 95 Q CB -0.219 28.471 28.738 -0.080 0.000 0.901 95 Q HN 0.604 nan 8.270 nan 0.000 0.422 96 S N -0.675 114.974 115.700 -0.084 0.000 2.387 96 S HA -0.100 4.368 4.470 -0.003 0.000 0.226 96 S C 1.897 176.453 174.600 -0.073 0.000 1.026 96 S CA 1.103 59.268 58.200 -0.058 0.000 0.972 96 S CB -0.094 63.076 63.200 -0.049 0.000 0.814 96 S HN 0.411 nan 8.310 nan 0.000 0.477 97 M N 0.675 120.210 119.600 -0.108 0.000 2.117 97 M HA -0.055 4.423 4.480 -0.003 0.000 0.262 97 M C 2.019 178.255 176.300 -0.107 0.000 1.065 97 M CA 1.452 56.682 55.300 -0.116 0.000 1.114 97 M CB -0.489 32.013 32.600 -0.164 0.000 1.361 97 M HN 0.311 nan 8.290 nan 0.000 0.408 98 L N -0.451 120.692 121.223 -0.132 0.000 2.141 98 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 98 L C 2.824 179.671 176.870 -0.038 0.000 1.094 98 L CA 0.811 55.627 54.840 -0.041 0.000 0.763 98 L CB -0.877 41.123 42.059 -0.097 0.000 0.908 98 L HN 0.289 nan 8.230 nan 0.000 0.437 99 A N -0.105 122.650 122.820 -0.108 0.000 1.908 99 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 99 A C 2.374 179.879 177.584 -0.132 0.000 1.181 99 A CA 2.405 54.335 52.037 -0.178 0.000 0.627 99 A CB -0.981 18.014 19.000 -0.008 0.000 0.818 99 A HN 0.375 nan 8.150 nan 0.000 0.445 100 T N 0.738 115.250 114.554 -0.069 0.000 2.737 100 T HA -0.134 4.214 4.350 -0.003 0.000 0.269 100 T C 1.543 176.194 174.700 -0.081 0.000 1.040 100 T CA 1.610 63.678 62.100 -0.052 0.000 1.142 100 T CB -0.434 68.410 68.868 -0.040 0.000 0.861 100 T HN 0.422 nan 8.240 nan 0.000 0.456 101 L N 0.149 121.314 121.223 -0.096 0.000 2.610 101 L HA 0.258 4.596 4.340 -0.003 0.000 0.232 101 L C 1.923 178.546 176.870 -0.411 0.000 1.149 101 L CA 0.484 55.241 54.840 -0.138 0.000 0.872 101 L CB -0.427 41.656 42.059 0.040 0.000 0.992 101 L HN 0.506 nan 8.230 nan 0.000 0.447 102 G N -1.181 107.348 108.800 -0.452 0.000 2.154 102 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.186 102 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.186 102 G C -0.210 174.178 174.900 -0.853 0.000 1.000 102 G CA -0.650 44.112 45.100 -0.564 0.000 0.664 102 G HN 0.281 nan 8.290 nan 0.000 0.513 103 Y N 0.603 120.593 120.300 -0.517 0.000 2.331 103 Y HA 0.743 5.291 4.550 -0.003 0.000 0.338 103 Y C 0.669 176.237 175.900 -0.553 0.000 0.992 103 Y CA -0.758 57.112 58.100 -0.382 0.000 1.121 103 Y CB 1.409 39.766 38.460 -0.171 0.000 1.184 103 Y HN 0.318 nan 8.280 nan 0.000 0.469 104 H N 1.901 121.034 119.070 0.104 0.000 2.865 104 H HA 0.394 4.948 4.556 -0.004 0.000 0.372 104 H C -2.740 172.596 175.328 0.015 0.000 1.173 104 H CA -2.650 53.420 56.048 0.037 0.000 1.147 104 H CB 1.632 31.402 29.762 0.014 0.000 1.805 104 H HN 0.388 nan 8.280 nan 0.000 0.553 105 P HA -0.002 nan 4.420 nan 0.000 0.261 105 P C -0.343 176.959 177.300 0.004 0.000 1.183 105 P CA 0.428 63.532 63.100 0.006 0.000 0.761 105 P CB 0.835 32.538 31.700 0.004 0.000 0.785 106 A N 4.202 126.967 122.820 -0.092 0.000 1.963 106 A HA 0.437 4.755 4.320 -0.003 0.000 0.207 106 A C 0.300 177.894 177.584 0.016 0.000 1.243 106 A CA 0.888 52.916 52.037 -0.015 0.000 0.728 106 A CB -0.236 18.755 19.000 -0.016 0.000 0.895 106 A HN 0.582 nan 8.150 nan 0.000 0.467 107 F N -4.214 115.623 119.950 -0.189 0.000 2.900 107 F HA 0.634 5.160 4.527 -0.002 0.000 0.321 107 F C -1.051 174.594 175.800 -0.259 0.000 1.160 107 F CA -0.847 56.889 58.000 -0.440 0.000 0.890 107 F CB 0.685 38.961 39.000 -1.206 0.000 1.334 107 F HN -0.239 nan 8.300 nan 0.000 0.459 108 T N 2.276 116.801 114.554 -0.048 0.000 2.893 108 T HA 0.737 5.085 4.350 -0.003 0.000 0.293 108 T C -0.961 173.831 174.700 0.154 0.000 1.027 108 T CA -0.541 61.593 62.100 0.057 0.000 0.988 108 T CB 1.752 70.647 68.868 0.045 0.000 1.043 108 T HN 0.617 nan 8.240 nan 0.000 0.461 109 I N 2.256 122.954 120.570 0.214 0.000 2.465 109 I HA 0.456 4.624 4.170 -0.003 0.000 0.291 109 I C -0.079 176.103 176.117 0.108 0.000 1.014 109 I CA -0.778 60.644 61.300 0.202 0.000 1.093 109 I CB 2.197 40.358 38.000 0.268 0.000 1.267 109 I HN 0.510 nan 8.210 nan 0.000 0.431 110 E N 6.059 126.304 120.200 0.076 0.000 2.227 110 E HA 0.604 4.952 4.350 -0.003 0.000 0.268 110 E C -1.159 175.443 176.600 0.003 0.000 0.907 110 E CA -0.915 55.499 56.400 0.023 0.000 0.786 110 E CB 2.789 32.591 29.700 0.170 0.000 1.191 110 E HN 0.536 nan 8.360 nan 0.000 0.411 111 K N 0.967 121.340 120.400 -0.045 0.000 2.578 111 K HA 0.363 4.681 4.320 -0.003 0.000 0.287 111 K C -1.144 175.505 176.600 0.082 0.000 1.010 111 K CA -1.090 55.199 56.287 0.003 0.000 0.889 111 K CB 1.301 33.734 32.500 -0.112 0.000 1.514 111 K HN 0.134 nan 8.250 nan 0.000 0.424 112 Q N 1.368 121.258 119.800 0.151 0.000 2.256 112 Q HA 0.383 4.722 4.340 -0.003 0.000 0.257 112 Q C -1.035 175.043 176.000 0.129 0.000 0.936 112 Q CA -0.485 55.412 55.803 0.156 0.000 0.903 112 Q CB 2.092 30.938 28.738 0.181 0.000 1.263 112 Q HN 0.626 nan 8.270 nan 0.000 0.440 113 R N 0.582 121.140 120.500 0.096 0.000 2.604 113 R HA 0.525 4.863 4.340 -0.003 0.000 0.281 113 R C -1.234 175.104 176.300 0.062 0.000 1.020 113 R CA -0.171 55.988 56.100 0.099 0.000 0.899 113 R CB 1.428 31.778 30.300 0.083 0.000 1.205 113 R HN 0.576 nan 8.270 nan 0.000 0.450 114 S N 4.171 119.918 115.700 0.078 0.000 2.501 114 S HA 0.589 5.057 4.470 -0.003 0.000 0.301 114 S C -0.513 174.032 174.600 -0.091 0.000 1.096 114 S CA -0.648 57.518 58.200 -0.057 0.000 1.063 114 S CB 1.258 64.448 63.200 -0.017 0.000 1.042 114 S HN 0.466 nan 8.310 nan 0.000 0.494 115 I N 2.847 123.247 120.570 -0.282 0.000 2.436 115 I HA 0.464 4.632 4.170 -0.003 0.000 0.289 115 I C -1.405 174.380 176.117 -0.553 0.000 1.010 115 I CA -0.625 60.569 61.300 -0.178 0.000 1.098 115 I CB 1.266 39.307 38.000 0.068 0.000 1.266 115 I HN 0.572 nan 8.210 nan 0.000 0.434 116 Y N 4.878 125.088 120.300 -0.150 0.000 2.524 116 Y HA 0.596 5.144 4.550 -0.003 0.000 0.344 116 Y C -0.607 175.169 175.900 -0.207 0.000 1.012 116 Y CA -0.806 57.163 58.100 -0.218 0.000 1.068 116 Y CB 1.875 40.323 38.460 -0.020 0.000 1.249 116 Y HN 0.290 nan 8.280 nan 0.000 0.468 117 F N 1.123 121.159 119.950 0.143 0.000 2.469 117 F HA 0.687 5.212 4.527 -0.003 0.000 0.332 117 F C -0.685 175.243 175.800 0.213 0.000 1.103 117 F CA -1.300 56.733 58.000 0.056 0.000 0.979 117 F CB 1.688 40.587 39.000 -0.168 0.000 1.137 117 F HN -0.010 nan 8.300 nan 0.000 0.463 118 V N 2.979 123.178 119.914 0.475 0.000 2.419 118 V HA 0.541 4.659 4.120 -0.003 0.000 0.287 118 V C 0.537 176.836 176.094 0.341 0.000 1.017 118 V CA -0.346 62.220 62.300 0.444 0.000 0.844 118 V CB 0.572 32.796 31.823 0.668 0.000 1.011 118 V HN 1.125 nan 8.190 nan 0.000 0.429 119 G N 5.517 114.466 108.800 0.248 0.000 2.672 119 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.324 119 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.324 119 G C 0.972 175.889 174.900 0.028 0.000 1.286 119 G CA 0.999 46.170 45.100 0.119 0.000 1.004 119 G HN 0.977 nan 8.290 nan 0.000 0.548 120 K N 0.216 120.516 120.400 -0.166 0.000 2.486 120 K HA 0.292 4.610 4.320 -0.003 0.000 0.194 120 K C 0.496 176.908 176.600 -0.313 0.000 1.033 120 K CA 0.392 56.495 56.287 -0.307 0.000 1.004 120 K CB 0.051 32.259 32.500 -0.487 0.000 0.798 120 K HN 0.297 nan 8.250 nan 0.000 0.495 121 F N 1.962 121.843 119.950 -0.115 0.000 2.379 121 F HA 0.257 4.782 4.527 -0.003 0.000 0.332 121 F C 0.455 176.430 175.800 0.292 0.000 1.096 121 F CA -1.090 56.836 58.000 -0.123 0.000 1.105 121 F CB 0.730 39.328 39.000 -0.670 0.000 1.189 121 F HN -0.011 nan 8.300 nan 0.000 0.515 122 H N 2.705 121.932 119.070 0.261 0.000 2.459 122 H HA 0.574 5.128 4.556 -0.003 0.000 0.332 122 H C -0.854 174.664 175.328 0.317 0.000 1.094 122 H CA -1.246 55.001 56.048 0.332 0.000 1.224 122 H CB 1.173 31.107 29.762 0.287 0.000 1.449 122 H HN 0.319 nan 8.280 nan 0.000 0.484 123 I N 2.013 122.826 120.570 0.405 0.000 2.436 123 I HA 0.281 4.450 4.170 -0.003 0.000 0.289 123 I C 0.246 176.537 176.117 0.289 0.000 1.010 123 I CA -0.292 61.168 61.300 0.268 0.000 1.098 123 I CB 1.923 39.942 38.000 0.031 0.000 1.266 123 I HN 0.414 nan 8.210 nan 0.000 0.434 124 T N 5.168 119.878 114.554 0.260 0.000 2.859 124 T HA 0.676 5.024 4.350 -0.003 0.000 0.281 124 T C -0.457 174.390 174.700 0.245 0.000 1.005 124 T CA -0.536 61.718 62.100 0.257 0.000 1.025 124 T CB 1.726 70.745 68.868 0.252 0.000 0.977 124 T HN 0.247 nan 8.240 nan 0.000 0.458 125 V N 3.972 124.044 119.914 0.262 0.000 2.407 125 V HA 0.424 4.542 4.120 -0.003 0.000 0.291 125 V C -0.823 175.421 176.094 0.250 0.000 1.018 125 V CA -0.899 61.545 62.300 0.240 0.000 0.842 125 V CB 1.659 33.630 31.823 0.246 0.000 0.996 125 V HN 0.823 nan 8.190 nan 0.000 0.426 126 D N 2.041 122.609 120.400 0.281 0.000 2.350 126 D HA 0.499 5.137 4.640 -0.003 0.000 0.245 126 D C -0.862 175.623 176.300 0.308 0.000 1.036 126 D CA -0.316 53.849 54.000 0.275 0.000 0.848 126 D CB 2.130 43.117 40.800 0.313 0.000 1.307 126 D HN 0.705 nan 8.370 nan 0.000 0.469 127 H N 0.808 119.973 119.070 0.159 0.000 2.609 127 H HA 0.564 5.118 4.556 -0.003 0.000 0.344 127 H C -1.546 173.844 175.328 0.103 0.000 1.040 127 H CA -0.615 55.522 56.048 0.148 0.000 1.216 127 H CB 0.708 30.537 29.762 0.111 0.000 1.529 127 H HN 0.087 nan 8.280 nan 0.000 0.519 128 L N 4.648 125.652 121.223 -0.365 0.000 2.333 128 L HA 0.287 4.625 4.340 -0.003 0.000 0.280 128 L C 1.409 178.117 176.870 -0.271 0.000 1.004 128 L CA -0.273 54.441 54.840 -0.209 0.000 0.820 128 L CB 1.938 43.897 42.059 -0.167 0.000 1.247 128 L HN 0.832 nan 8.230 nan 0.000 0.416 129 T N 1.790 116.323 114.554 -0.036 0.000 2.624 129 T HA -0.197 4.151 4.350 -0.003 0.000 0.268 129 T C 1.564 176.278 174.700 0.023 0.000 1.041 129 T CA 2.080 64.220 62.100 0.065 0.000 1.159 129 T CB -0.252 68.683 68.868 0.112 0.000 0.863 129 T HN 0.895 nan 8.240 nan 0.000 0.434 130 G N -0.494 108.315 108.800 0.014 0.000 2.920 130 G HA2 0.218 4.176 3.960 -0.003 0.000 0.208 130 G HA3 0.218 4.176 3.960 -0.003 0.000 0.208 130 G C 1.269 176.183 174.900 0.025 0.000 1.159 130 G CA 0.076 45.188 45.100 0.021 0.000 0.784 130 G HN 0.428 nan 8.290 nan 0.000 0.535 131 L N -1.619 119.617 121.223 0.022 0.000 2.600 131 L HA 0.459 4.797 4.340 -0.003 0.000 0.213 131 L C 1.269 178.180 176.870 0.068 0.000 1.045 131 L CA 0.665 55.568 54.840 0.105 0.000 0.863 131 L CB 0.621 42.821 42.059 0.234 0.000 1.189 131 L HN 0.373 nan 8.230 nan 0.000 0.484 132 G N -0.340 108.425 108.800 -0.058 0.000 2.293 132 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.282 132 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.282 132 G C -1.937 172.808 174.900 -0.258 0.000 1.299 132 G CA -0.809 44.182 45.100 -0.182 0.000 1.018 132 G HN -0.060 nan 8.290 nan 0.000 0.478 133 D N 0.197 120.421 120.400 -0.294 0.000 2.168 133 D HA 0.721 5.359 4.640 -0.003 0.000 0.246 133 D C -0.777 175.258 176.300 -0.443 0.000 1.050 133 D CA 0.369 54.290 54.000 -0.132 0.000 0.857 133 D CB 1.575 42.389 40.800 0.025 0.000 1.169 133 D HN 0.194 nan 8.370 nan 0.000 0.453 134 F N 0.345 120.388 119.950 0.155 0.000 2.629 134 F HA 0.652 5.177 4.527 -0.003 0.000 0.316 134 F C -0.016 175.893 175.800 0.182 0.000 1.081 134 F CA -0.981 57.131 58.000 0.188 0.000 0.954 134 F CB 1.845 41.011 39.000 0.276 0.000 1.337 134 F HN 0.284 nan 8.300 nan 0.000 0.474 135 A N 0.926 123.978 122.820 0.387 0.000 2.422 135 A HA 0.743 5.061 4.320 -0.003 0.000 0.302 135 A C -1.354 176.428 177.584 0.331 0.000 1.041 135 A CA -0.671 51.538 52.037 0.286 0.000 0.708 135 A CB 1.337 20.424 19.000 0.146 0.000 1.257 135 A HN 0.748 nan 8.150 nan 0.000 0.414 136 E N 1.759 122.123 120.200 0.274 0.000 2.183 136 E HA 0.505 4.853 4.350 -0.003 0.000 0.271 136 E C -1.078 175.682 176.600 0.266 0.000 0.919 136 E CA -0.697 55.854 56.400 0.251 0.000 0.781 136 E CB 2.012 31.831 29.700 0.199 0.000 1.140 136 E HN 0.472 nan 8.360 nan 0.000 0.402 137 I N 2.111 122.861 120.570 0.300 0.000 2.378 137 I HA 0.584 4.752 4.170 -0.003 0.000 0.291 137 I C -0.205 176.079 176.117 0.277 0.000 0.992 137 I CA -0.501 60.991 61.300 0.319 0.000 1.154 137 I CB 1.105 39.329 38.000 0.374 0.000 1.315 137 I HN 0.552 nan 8.210 nan 0.000 0.448 138 A N 7.418 130.395 122.820 0.261 0.000 2.572 138 A HA 0.920 5.239 4.320 -0.003 0.000 0.295 138 A C -1.164 176.396 177.584 -0.041 0.000 1.072 138 A CA -0.485 51.628 52.037 0.127 0.000 0.691 138 A CB 2.078 21.152 19.000 0.123 0.000 1.291 138 A HN 0.577 nan 8.150 nan 0.000 0.404 139 I N 1.568 122.063 120.570 -0.125 0.000 2.607 139 I HA 0.338 4.507 4.170 -0.003 0.000 0.290 139 I C -0.600 175.391 176.117 -0.209 0.000 1.129 139 I CA -0.270 60.864 61.300 -0.277 0.000 1.042 139 I CB 2.229 40.095 38.000 -0.223 0.000 1.242 139 I HN 0.631 nan 8.210 nan 0.000 0.421 140 M N 4.101 123.548 119.600 -0.254 0.000 2.423 140 M HA 0.533 5.012 4.480 -0.003 0.000 0.335 140 M C -0.260 175.994 176.300 -0.077 0.000 1.177 140 M CA -0.298 54.940 55.300 -0.103 0.000 1.038 140 M CB 2.074 34.646 32.600 -0.047 0.000 1.641 140 M HN 0.570 nan 8.290 nan 0.000 0.455 141 T N -0.590 113.968 114.554 0.007 0.000 2.889 141 T HA 0.226 4.574 4.350 -0.003 0.000 0.315 141 T C -0.541 174.231 174.700 0.121 0.000 1.291 141 T CA -0.602 61.513 62.100 0.026 0.000 1.028 141 T CB 1.438 70.309 68.868 0.005 0.000 1.235 141 T HN 0.686 nan 8.240 nan 0.000 0.491 142 D N 1.454 121.907 120.400 0.087 0.000 2.339 142 D HA 0.127 4.765 4.640 -0.003 0.000 0.217 142 D C -0.190 176.252 176.300 0.236 0.000 1.050 142 D CA 0.302 54.384 54.000 0.135 0.000 0.856 142 D CB 0.432 41.252 40.800 0.033 0.000 0.922 142 D HN 0.516 nan 8.370 nan 0.000 0.518 143 D N -0.029 120.459 120.400 0.148 0.000 2.427 143 D HA 0.309 4.948 4.640 -0.003 0.000 0.226 143 D C 0.857 177.091 176.300 -0.110 0.000 1.076 143 D CA -0.597 53.426 54.000 0.039 0.000 0.849 143 D CB 1.393 42.186 40.800 -0.011 0.000 1.052 143 D HN -0.122 nan 8.370 nan 0.000 0.515 144 A N 2.780 125.479 122.820 -0.202 0.000 2.119 144 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 144 A C 1.907 179.338 177.584 -0.256 0.000 1.153 144 A CA 1.553 53.303 52.037 -0.478 0.000 0.692 144 A CB -0.680 18.069 19.000 -0.419 0.000 0.799 144 A HN 0.655 nan 8.150 nan 0.000 0.458 145 T N -1.196 113.273 114.554 -0.142 0.000 3.113 145 T HA -0.058 4.290 4.350 -0.003 0.000 0.263 145 T C 1.070 175.716 174.700 -0.091 0.000 1.143 145 T CA 1.184 63.225 62.100 -0.098 0.000 1.090 145 T CB -0.316 68.516 68.868 -0.061 0.000 0.922 145 T HN 0.800 nan 8.240 nan 0.000 0.521 146 E N -0.053 120.083 120.200 -0.105 0.000 2.583 146 E HA 0.227 4.575 4.350 -0.003 0.000 0.213 146 E C 1.110 177.658 176.600 -0.087 0.000 0.989 146 E CA -0.440 55.911 56.400 -0.082 0.000 0.991 146 E CB -0.069 29.587 29.700 -0.073 0.000 1.040 146 E HN 0.202 nan 8.360 nan 0.000 0.481 147 L N 1.948 123.098 121.223 -0.122 0.000 2.131 147 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 147 L C 1.655 178.488 176.870 -0.062 0.000 1.092 147 L CA 1.613 56.384 54.840 -0.115 0.000 0.759 147 L CB -0.657 41.297 42.059 -0.176 0.000 0.903 147 L HN 0.180 nan 8.230 nan 0.000 0.435 148 D N -0.511 119.858 120.400 -0.053 0.000 2.097 148 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 148 D C 2.153 178.451 176.300 -0.003 0.000 0.984 148 D CA 0.946 54.932 54.000 -0.023 0.000 0.826 148 D CB 0.008 40.794 40.800 -0.023 0.000 0.973 148 D HN 0.308 nan 8.370 nan 0.000 0.460 149 K N 0.837 121.231 120.400 -0.011 0.000 2.063 149 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 149 K C 2.293 178.905 176.600 0.020 0.000 1.048 149 K CA 0.789 57.079 56.287 0.004 0.000 0.928 149 K CB -0.157 32.337 32.500 -0.011 0.000 0.713 149 K HN 0.094 nan 8.250 nan 0.000 0.442 150 L N 0.871 122.093 121.223 -0.003 0.000 2.056 150 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 150 L C 2.760 179.669 176.870 0.065 0.000 1.078 150 L CA 1.376 56.220 54.840 0.005 0.000 0.749 150 L CB -0.415 41.619 42.059 -0.041 0.000 0.901 150 L HN 0.258 nan 8.230 nan 0.000 0.433 151 K N 0.405 120.835 120.400 0.051 0.000 2.097 151 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 151 K C 2.120 178.789 176.600 0.114 0.000 1.049 151 K CA 1.250 57.585 56.287 0.080 0.000 0.933 151 K CB -0.030 32.497 32.500 0.045 0.000 0.717 151 K HN 0.266 nan 8.250 nan 0.000 0.442 152 A N 1.263 124.139 122.820 0.093 0.000 1.930 152 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 152 A C 1.779 179.452 177.584 0.149 0.000 1.175 152 A CA 1.502 53.602 52.037 0.105 0.000 0.627 152 A CB -0.382 18.662 19.000 0.073 0.000 0.815 152 A HN 0.445 nan 8.150 nan 0.000 0.443 153 E N -0.744 119.562 120.200 0.177 0.000 2.110 153 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 153 E C 2.042 178.872 176.600 0.383 0.000 0.988 153 E CA 1.302 57.872 56.400 0.283 0.000 0.804 153 E CB -0.380 29.494 29.700 0.291 0.000 0.745 153 E HN 0.693 nan 8.360 nan 0.000 0.458 154 C N 0.467 119.988 119.300 0.369 0.000 2.429 154 C HA -0.083 4.375 4.460 -0.003 0.000 0.277 154 C C 2.645 177.811 174.990 0.293 0.000 1.262 154 C CA 0.476 59.714 59.018 0.366 0.000 1.733 154 C CB -0.834 27.100 27.740 0.322 0.000 2.010 154 C HN 0.392 nan 8.230 nan 0.000 0.483 155 R N 0.839 121.490 120.500 0.252 0.000 2.075 155 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 155 R C 1.718 178.100 176.300 0.137 0.000 1.126 155 R CA 1.726 57.968 56.100 0.237 0.000 0.963 155 R CB -0.323 30.100 30.300 0.206 0.000 0.858 155 R HN 0.479 nan 8.270 nan 0.000 0.435 156 D N -0.017 120.463 120.400 0.133 0.000 2.084 156 D HA -0.206 4.433 4.640 -0.003 0.000 0.194 156 D C 1.572 177.905 176.300 0.054 0.000 0.990 156 D CA 1.209 55.260 54.000 0.085 0.000 0.826 156 D CB -0.423 40.444 40.800 0.113 0.000 0.971 156 D HN 0.182 nan 8.370 nan 0.000 0.453 157 F N 1.544 121.421 119.950 -0.122 0.000 2.091 157 F HA -0.290 4.235 4.527 -0.003 0.000 0.299 157 F C 2.263 178.025 175.800 -0.064 0.000 1.103 157 F CA 1.964 59.812 58.000 -0.253 0.000 1.228 157 F CB -0.040 38.481 39.000 -0.798 0.000 0.984 157 F HN -0.047 nan 8.300 nan 0.000 0.477 158 A N 0.163 122.950 122.820 -0.056 0.000 1.933 158 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 158 A C 1.888 179.308 177.584 -0.274 0.000 1.175 158 A CA 2.116 54.016 52.037 -0.229 0.000 0.628 158 A CB -1.258 17.480 19.000 -0.437 0.000 0.814 158 A HN 0.649 nan 8.150 nan 0.000 0.444 159 N N -1.032 117.541 118.700 -0.212 0.000 2.205 159 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 159 N C 1.462 176.847 175.510 -0.208 0.000 1.015 159 N CA 1.460 54.398 53.050 -0.187 0.000 0.862 159 N CB -0.223 38.201 38.487 -0.105 0.000 0.986 159 N HN 0.410 nan 8.380 nan 0.000 0.429 160 T N -0.296 114.098 114.554 -0.267 0.000 2.929 160 T HA -0.051 4.297 4.350 -0.003 0.000 0.271 160 T C 0.731 175.062 174.700 -0.616 0.000 1.085 160 T CA 0.941 62.785 62.100 -0.426 0.000 1.125 160 T CB -0.143 68.415 68.868 -0.517 0.000 0.874 160 T HN 0.207 nan 8.240 nan 0.000 0.494 161 F N -0.050 119.663 119.950 -0.396 0.000 2.664 161 F HA 0.379 4.905 4.527 -0.003 0.000 0.303 161 F C 1.737 177.376 175.800 -0.269 0.000 1.092 161 F CA -0.098 57.696 58.000 -0.343 0.000 1.305 161 F CB 0.315 39.077 39.000 -0.396 0.000 1.054 161 F HN 0.190 nan 8.300 nan 0.000 0.565 162 G N 0.978 109.694 108.800 -0.139 0.000 2.136 162 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 162 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 162 G C 0.009 174.824 174.900 -0.143 0.000 0.989 162 G CA -0.347 44.678 45.100 -0.125 0.000 0.682 162 G HN 0.253 nan 8.290 nan 0.000 0.522 163 L N 1.478 122.557 121.223 -0.241 0.000 2.268 163 L HA 0.388 4.726 4.340 -0.003 0.000 0.289 163 L C 0.670 177.294 176.870 -0.410 0.000 1.064 163 L CA -0.581 54.016 54.840 -0.407 0.000 0.824 163 L CB 0.914 42.487 42.059 -0.810 0.000 1.202 163 L HN 0.146 nan 8.230 nan 0.000 0.433 164 Q N 1.499 121.217 119.800 -0.136 0.000 2.259 164 Q HA 0.107 4.445 4.340 -0.003 0.000 0.246 164 Q C 1.252 177.357 176.000 0.175 0.000 0.920 164 Q CA -0.323 55.475 55.803 -0.009 0.000 0.895 164 Q CB 2.772 31.518 28.738 0.015 0.000 1.220 164 Q HN 0.473 nan 8.270 nan 0.000 0.439 165 V N 2.610 122.628 119.914 0.174 0.000 2.311 165 V HA -0.350 3.768 4.120 -0.003 0.000 0.256 165 V C 1.434 177.640 176.094 0.188 0.000 1.077 165 V CA 2.919 65.353 62.300 0.223 0.000 1.067 165 V CB -0.435 31.462 31.823 0.124 0.000 0.659 165 V HN 0.921 nan 8.190 nan 0.000 0.451 166 D N -1.927 118.552 120.400 0.130 0.000 2.363 166 D HA -0.138 4.500 4.640 -0.003 0.000 0.220 166 D C 1.725 178.092 176.300 0.110 0.000 0.994 166 D CA 0.671 54.728 54.000 0.094 0.000 0.890 166 D CB -0.259 40.576 40.800 0.059 0.000 0.906 166 D HN 0.578 nan 8.370 nan 0.000 0.530 167 Q N -0.535 119.378 119.800 0.188 0.000 2.319 167 Q HA 0.091 4.429 4.340 -0.003 0.000 0.202 167 Q C 0.215 176.344 176.000 0.215 0.000 0.896 167 Q CA -0.260 55.664 55.803 0.203 0.000 0.942 167 Q CB 0.340 29.217 28.738 0.231 0.000 1.083 167 Q HN 0.352 nan 8.270 nan 0.000 0.510 168 Q N 1.570 121.445 119.800 0.126 0.000 2.349 168 Q HA -0.055 4.283 4.340 -0.003 0.000 0.287 168 Q C -0.596 175.325 176.000 -0.132 0.000 1.044 168 Q CA 0.497 56.152 55.803 -0.248 0.000 0.918 168 Q CB 0.547 29.134 28.738 -0.252 0.000 1.242 168 Q HN -0.103 nan 8.270 nan 0.000 0.405 169 E N 5.315 125.403 120.200 -0.187 0.000 2.331 169 E HA 0.255 4.604 4.350 -0.003 0.000 0.243 169 E C -2.247 174.271 176.600 -0.137 0.000 0.925 169 E CA -2.127 54.230 56.400 -0.073 0.000 0.760 169 E CB 1.061 30.803 29.700 0.069 0.000 1.254 169 E HN 0.383 nan 8.360 nan 0.000 0.419 170 P HA -0.022 nan 4.420 nan 0.000 0.229 170 P C -0.214 177.020 177.300 -0.110 0.000 1.160 170 P CA 0.330 63.364 63.100 -0.110 0.000 0.777 170 P CB 0.336 31.991 31.700 -0.075 0.000 0.814 171 R N 0.920 121.357 120.500 -0.105 0.000 2.539 171 R HA 0.299 4.637 4.340 -0.003 0.000 0.275 171 R C 1.006 177.192 176.300 -0.189 0.000 1.077 171 R CA -0.204 55.829 56.100 -0.112 0.000 1.097 171 R CB 0.355 30.605 30.300 -0.083 0.000 1.018 171 R HN 0.152 nan 8.270 nan 0.000 0.483 172 S N 1.231 116.834 115.700 -0.161 0.000 2.614 172 S HA 0.061 4.529 4.470 -0.003 0.000 0.265 172 S C 0.951 175.436 174.600 -0.191 0.000 1.303 172 S CA -0.590 57.482 58.200 -0.213 0.000 1.000 172 S CB 0.390 63.550 63.200 -0.067 0.000 0.935 172 S HN 0.621 nan 8.310 nan 0.000 0.551 173 Y N 1.225 121.465 120.300 -0.099 0.000 2.224 173 Y HA -0.204 4.344 4.550 -0.003 0.000 0.289 173 Y C 2.911 178.769 175.900 -0.069 0.000 1.146 173 Y CA 1.500 59.531 58.100 -0.115 0.000 1.182 173 Y CB -0.351 38.071 38.460 -0.063 0.000 0.983 173 Y HN 0.742 nan 8.280 nan 0.000 0.524 174 R N 0.729 121.295 120.500 0.110 0.000 2.091 174 R HA -0.230 4.108 4.340 -0.003 0.000 0.238 174 R C 1.822 178.067 176.300 -0.092 0.000 1.136 174 R CA 1.988 58.080 56.100 -0.013 0.000 0.959 174 R CB -0.750 29.507 30.300 -0.070 0.000 0.856 174 R HN 0.360 nan 8.270 nan 0.000 0.437 175 Q N 0.885 120.643 119.800 -0.070 0.000 2.079 175 Q HA -0.001 4.337 4.340 -0.003 0.000 0.200 175 Q C 2.269 178.196 176.000 -0.120 0.000 0.974 175 Q CA 1.557 57.302 55.803 -0.097 0.000 0.840 175 Q CB -0.072 28.624 28.738 -0.070 0.000 0.898 175 Q HN 0.375 nan 8.270 nan 0.000 0.430 176 L N -0.008 121.163 121.223 -0.087 0.000 2.275 176 L HA -0.130 4.208 4.340 -0.003 0.000 0.215 176 L C 1.591 178.388 176.870 -0.122 0.000 1.119 176 L CA 0.709 55.508 54.840 -0.069 0.000 0.790 176 L CB -0.051 42.000 42.059 -0.014 0.000 0.919 176 L HN 0.246 nan 8.230 nan 0.000 0.443 177 L N -0.748 120.354 121.223 -0.202 0.000 2.667 177 L HA 0.255 4.593 4.340 -0.003 0.000 0.232 177 L C 1.265 177.660 176.870 -0.791 0.000 1.138 177 L CA 0.278 54.886 54.840 -0.387 0.000 0.921 177 L CB 0.050 41.957 42.059 -0.254 0.000 1.180 177 L HN 0.368 nan 8.230 nan 0.000 0.487 178 G N -0.073 108.386 108.800 -0.569 0.000 2.147 178 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 178 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 178 G C 0.095 174.623 174.900 -0.620 0.000 1.005 178 G CA -0.052 44.726 45.100 -0.537 0.000 0.713 178 G HN 0.266 nan 8.290 nan 0.000 0.515 179 F N 0.000 119.692 119.950 -0.430 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 179 F CA 0.000 57.566 58.000 -0.724 0.000 1.383 179 F CB 0.000 37.974 39.000 -1.709 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574