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_A 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 0.000 174.877 175.328 -0.751 0.000 0.993 4 H CA 0.000 55.569 56.048 -0.799 0.000 1.023 4 H CB 0.000 28.803 29.762 -1.598 0.000 1.292 5 F N 1.724 121.669 119.950 -0.008 0.000 2.879 5 F HA 0.333 4.808 4.527 -0.087 0.000 0.354 5 F C 0.315 176.091 175.800 -0.040 0.000 1.291 5 F CA -0.238 57.774 58.000 0.019 0.000 1.238 5 F CB 1.160 40.173 39.000 0.023 0.000 1.005 5 F HN -0.223 nan 8.300 nan 0.000 0.508 6 V N 1.023 120.946 119.914 0.015 0.000 2.407 6 V HA 0.887 4.958 4.120 -0.082 0.000 0.278 6 V C 0.415 176.486 176.094 -0.038 0.000 1.037 6 V CA -0.464 61.826 62.300 -0.017 0.000 0.900 6 V CB 0.839 32.629 31.823 -0.056 0.000 0.983 6 V HN 0.536 nan 8.190 nan 0.000 0.459 7 G N 4.289 113.067 108.800 -0.037 0.000 2.335 7 G HA2 0.007 3.917 3.960 -0.082 0.000 0.592 7 G HA3 0.007 3.917 3.960 -0.082 0.000 0.592 7 G C -0.334 174.509 174.900 -0.095 0.000 1.442 7 G CA -0.655 44.418 45.100 -0.045 0.000 0.976 7 G HN 0.547 nan 8.290 nan 0.000 0.652 8 K N -0.741 119.557 120.400 -0.169 0.000 2.426 8 K HA 0.224 4.495 4.320 -0.082 0.000 0.193 8 K C -0.355 175.887 176.600 -0.596 0.000 1.028 8 K CA 0.655 56.703 56.287 -0.398 0.000 1.047 8 K CB 0.128 32.296 32.500 -0.553 0.000 0.821 8 K HN 0.435 nan 8.250 nan 0.000 0.513 9 Y N 0.267 120.526 120.300 -0.067 0.000 2.425 9 Y HA 0.268 4.765 4.550 -0.089 0.000 0.344 9 Y C -0.566 175.289 175.900 -0.075 0.000 0.969 9 Y CA -1.222 56.838 58.100 -0.066 0.000 1.052 9 Y CB 1.752 40.173 38.460 -0.064 0.000 1.215 9 Y HN -0.155 nan 8.280 nan 0.000 0.451 10 E N 2.924 123.173 120.200 0.082 0.000 2.207 10 E HA 0.465 4.766 4.350 -0.082 0.000 0.250 10 E C -1.630 174.983 176.600 0.021 0.000 0.890 10 E CA -0.540 55.867 56.400 0.012 0.000 0.749 10 E CB 1.076 30.776 29.700 -0.001 0.000 1.193 10 E HN 0.501 nan 8.360 nan 0.000 0.423 11 V N 4.465 124.377 119.914 -0.003 0.000 2.488 11 V HA 0.248 4.319 4.120 -0.082 0.000 0.277 11 V C 0.244 176.341 176.094 0.006 0.000 1.046 11 V CA 0.152 62.451 62.300 -0.001 0.000 0.986 11 V CB 1.059 32.869 31.823 -0.021 0.000 0.989 11 V HN 0.690 nan 8.190 nan 0.000 0.475 12 E N 4.195 124.406 120.200 0.018 0.000 2.340 12 E HA 0.656 4.957 4.350 -0.082 0.000 0.273 12 E C -1.808 174.808 176.600 0.027 0.000 0.891 12 E CA -0.783 55.637 56.400 0.033 0.000 0.757 12 E CB 2.374 32.084 29.700 0.016 0.000 1.231 12 E HN 0.551 nan 8.360 nan 0.000 0.439 13 L N 3.254 124.517 121.223 0.067 0.000 2.409 13 L HA 0.498 4.789 4.340 -0.082 0.000 0.272 13 L C -0.583 176.280 176.870 -0.012 0.000 0.980 13 L CA -0.695 54.135 54.840 -0.016 0.000 0.826 13 L CB 2.004 44.117 42.059 0.090 0.000 1.268 13 L HN 0.348 nan 8.230 nan 0.000 0.407 14 K N 2.946 123.216 120.400 -0.217 0.000 2.207 14 K HA 0.735 5.006 4.320 -0.082 0.000 0.255 14 K C -1.642 174.811 176.600 -0.244 0.000 0.941 14 K CA -0.291 55.955 56.287 -0.069 0.000 0.825 14 K CB 1.321 33.765 32.500 -0.094 0.000 1.119 14 K HN 0.299 nan 8.250 nan 0.000 0.430 15 F N 1.827 121.879 119.950 0.169 0.000 2.565 15 F HA 0.468 4.976 4.527 -0.032 0.000 0.313 15 F C -0.063 175.870 175.800 0.221 0.000 1.091 15 F CA -1.133 56.965 58.000 0.162 0.000 0.915 15 F CB 1.923 40.984 39.000 0.101 0.000 1.208 15 F HN 0.334 nan 8.300 nan 0.000 0.453 16 R N 1.147 121.821 120.500 0.290 0.000 2.491 16 R HA 0.477 4.767 4.340 -0.082 0.000 0.283 16 R C -1.075 175.245 176.300 0.032 0.000 1.072 16 R CA -0.478 55.611 56.100 -0.019 0.000 1.048 16 R CB 0.599 30.791 30.300 -0.179 0.000 0.983 16 R HN 0.349 nan 8.270 nan 0.000 0.450 17 V N 4.944 124.826 119.914 -0.054 0.000 2.364 17 V HA 0.062 4.133 4.120 -0.082 0.000 0.272 17 V C 0.921 177.003 176.094 -0.019 0.000 1.036 17 V CA -0.302 62.001 62.300 0.005 0.000 0.880 17 V CB 1.414 33.261 31.823 0.040 0.000 0.991 17 V HN 0.804 nan 8.190 nan 0.000 0.460 18 M N 1.497 121.097 119.600 -0.001 0.000 2.394 18 M HA 0.215 4.646 4.480 -0.082 0.000 0.266 18 M C 0.513 176.818 176.300 0.009 0.000 1.098 18 M CA 1.053 56.352 55.300 -0.002 0.000 1.149 18 M CB -0.137 32.464 32.600 0.002 0.000 1.369 18 M HN 0.551 nan 8.290 nan 0.000 0.450 19 D N 0.250 120.659 120.400 0.015 0.000 2.686 19 D HA 0.257 4.847 4.640 -0.082 0.000 0.249 19 D C 0.580 176.908 176.300 0.047 0.000 1.260 19 D CA -0.121 53.896 54.000 0.027 0.000 0.910 19 D CB 2.270 43.080 40.800 0.016 0.000 1.323 19 D HN 0.022 nan 8.370 nan 0.000 0.561 20 L N 1.680 122.955 121.223 0.087 0.000 2.187 20 L HA -0.159 4.131 4.340 -0.082 0.000 0.213 20 L C 2.271 179.278 176.870 0.228 0.000 1.100 20 L CA 1.099 56.041 54.840 0.171 0.000 0.765 20 L CB -0.119 42.079 42.059 0.232 0.000 0.904 20 L HN 0.409 nan 8.230 nan 0.000 0.437 21 T N -0.979 113.650 114.554 0.124 0.000 2.643 21 T HA -0.183 4.118 4.350 -0.082 0.000 0.264 21 T C 1.920 176.656 174.700 0.059 0.000 1.045 21 T CA 2.109 64.265 62.100 0.092 0.000 1.155 21 T CB -0.356 68.535 68.868 0.039 0.000 0.863 21 T HN 0.538 nan 8.240 nan 0.000 0.420 22 T N 1.797 116.359 114.554 0.013 0.000 2.788 22 T HA 0.051 4.352 4.350 -0.082 0.000 0.268 22 T C 1.986 176.644 174.700 -0.069 0.000 1.044 22 T CA 0.576 62.654 62.100 -0.037 0.000 1.139 22 T CB -0.644 68.195 68.868 -0.048 0.000 0.867 22 T HN 0.167 nan 8.240 nan 0.000 0.454 23 L N 0.363 121.559 121.223 -0.045 0.000 1.989 23 L HA -0.192 4.098 4.340 -0.082 0.000 0.211 23 L C 2.701 179.474 176.870 -0.162 0.000 1.071 23 L CA 2.142 56.934 54.840 -0.080 0.000 0.749 23 L CB -0.484 41.515 42.059 -0.100 0.000 0.890 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 H N -0.481 118.571 119.070 -0.031 0.000 2.389 24 H HA -0.162 4.345 4.556 -0.081 0.000 0.299 24 H C 2.167 177.443 175.328 -0.088 0.000 1.081 24 H CA 1.610 57.620 56.048 -0.065 0.000 1.345 24 H CB 0.152 29.895 29.762 -0.031 0.000 1.393 24 H HN 0.405 nan 8.280 nan 0.000 0.520 25 E N 0.275 120.478 120.200 0.004 0.000 2.085 25 E HA -0.213 4.087 4.350 -0.082 0.000 0.194 25 E C 2.158 178.672 176.600 -0.143 0.000 0.994 25 E CA 0.960 57.325 56.400 -0.058 0.000 0.801 25 E CB 0.084 29.744 29.700 -0.066 0.000 0.743 25 E HN 0.433 nan 8.360 nan 0.000 0.453 26 Q N 0.342 119.991 119.800 -0.251 0.000 2.084 26 Q HA -0.131 4.160 4.340 -0.082 0.000 0.202 26 Q C 2.429 178.197 176.000 -0.387 0.000 0.978 26 Q CA 0.996 56.508 55.803 -0.485 0.000 0.844 26 Q CB -0.248 27.940 28.738 -0.917 0.000 0.898 26 Q HN 0.373 nan 8.270 nan 0.000 0.426 27 L N -0.207 120.908 121.223 -0.180 0.000 2.013 27 L HA -0.223 4.067 4.340 -0.082 0.000 0.212 27 L C 2.478 179.323 176.870 -0.042 0.000 1.073 27 L CA 1.037 55.846 54.840 -0.053 0.000 0.753 27 L CB -0.673 41.233 42.059 -0.254 0.000 0.890 27 L HN 0.047 nan 8.230 nan 0.000 0.432 28 V N -0.090 119.795 119.914 -0.049 0.000 2.295 28 V HA -0.308 3.763 4.120 -0.082 0.000 0.246 28 V C 2.773 178.849 176.094 -0.031 0.000 1.049 28 V CA 1.777 64.068 62.300 -0.015 0.000 1.024 28 V CB -0.957 30.862 31.823 -0.007 0.000 0.648 28 V HN 0.502 nan 8.190 nan 0.000 0.447 29 A N -0.487 122.283 122.820 -0.083 0.000 1.903 29 A HA -0.306 3.964 4.320 -0.082 0.000 0.219 29 A C 2.016 179.565 177.584 -0.058 0.000 1.191 29 A CA 2.127 54.107 52.037 -0.094 0.000 0.638 29 A CB -0.466 18.431 19.000 -0.171 0.000 0.823 29 A HN 0.680 nan 8.150 nan 0.000 0.451 30 Q N -1.085 118.684 119.800 -0.051 0.000 2.246 30 Q HA 0.109 4.400 4.340 -0.082 0.000 0.202 30 Q C -0.552 175.508 176.000 0.100 0.000 0.883 30 Q CA -0.159 55.658 55.803 0.024 0.000 0.952 30 Q CB 0.384 29.151 28.738 0.048 0.000 1.078 30 Q HN 0.469 nan 8.270 nan 0.000 0.493 31 K N -0.300 120.146 120.400 0.078 0.000 3.035 31 K HA -0.188 4.083 4.320 -0.082 0.000 0.262 31 K C -0.219 176.474 176.600 0.156 0.000 1.024 31 K CA 0.766 57.116 56.287 0.104 0.000 0.748 31 K CB -2.152 30.405 32.500 0.095 0.000 1.247 31 K HN 0.432 nan 8.250 nan 0.000 0.482 32 A N 1.026 123.953 122.820 0.178 0.000 2.584 32 A HA 0.127 4.397 4.320 -0.082 0.000 0.239 32 A C 0.614 178.353 177.584 0.257 0.000 1.043 32 A CA 0.785 52.966 52.037 0.241 0.000 0.756 32 A CB 0.183 19.307 19.000 0.208 0.000 0.963 32 A HN 0.239 nan 8.150 nan 0.000 0.511 33 T N 2.478 117.189 114.554 0.262 0.000 2.771 33 T HA 0.490 4.791 4.350 -0.082 0.000 0.291 33 T C 0.536 175.312 174.700 0.127 0.000 0.954 33 T CA 0.506 62.728 62.100 0.202 0.000 1.045 33 T CB 0.934 69.933 68.868 0.219 0.000 0.917 33 T HN 1.021 nan 8.240 nan 0.000 0.484 34 A N 3.500 126.365 122.820 0.075 0.000 2.409 34 A HA 0.489 4.759 4.320 -0.082 0.000 0.267 34 A C 0.555 177.999 177.584 -0.234 0.000 1.127 34 A CA -0.528 51.392 52.037 -0.195 0.000 0.795 34 A CB -0.149 18.759 19.000 -0.154 0.000 1.061 34 A HN 0.986 nan 8.150 nan 0.000 0.502 35 F N 2.971 122.565 119.950 -0.593 0.000 2.208 35 F HA 0.151 4.628 4.527 -0.082 0.000 0.282 35 F C 1.220 176.857 175.800 -0.273 0.000 1.071 35 F CA 1.652 59.368 58.000 -0.474 0.000 1.228 35 F CB 0.299 38.813 39.000 -0.811 0.000 1.088 35 F HN 0.550 nan 8.300 nan 0.000 0.512 36 T N 0.175 114.493 114.554 -0.395 0.000 2.912 36 T HA 0.610 4.911 4.350 -0.082 0.000 0.299 36 T C -1.063 173.477 174.700 -0.266 0.000 1.052 36 T CA -0.731 61.147 62.100 -0.370 0.000 0.996 36 T CB 2.009 70.685 68.868 -0.320 0.000 1.070 36 T HN 0.118 nan 8.240 nan 0.000 0.465 37 L N 2.461 123.565 121.223 -0.197 0.000 2.386 37 L HA 0.550 4.841 4.340 -0.082 0.000 0.271 37 L C 0.861 177.700 176.870 -0.051 0.000 0.993 37 L CA -1.038 53.720 54.840 -0.137 0.000 0.819 37 L CB 1.729 43.724 42.059 -0.107 0.000 1.294 37 L HN 1.050 nan 8.230 nan 0.000 0.414 38 N N 2.432 121.134 118.700 0.003 0.000 2.714 38 N HA -0.219 4.471 4.740 -0.082 0.000 0.252 38 N C -0.489 175.043 175.510 0.036 0.000 1.014 38 N CA 0.078 53.150 53.050 0.037 0.000 0.735 38 N CB -0.304 38.203 38.487 0.034 0.000 0.924 38 N HN 0.734 nan 8.380 nan 0.000 0.540 39 N N 0.663 119.380 118.700 0.027 0.000 2.514 39 N HA -0.007 4.684 4.740 -0.082 0.000 0.277 39 N C -0.441 175.115 175.510 0.076 0.000 1.126 39 N CA -0.128 52.944 53.050 0.038 0.000 0.978 39 N CB 0.603 39.092 38.487 0.002 0.000 1.106 39 N HN 0.289 nan 8.380 nan 0.000 0.461 40 H N 2.562 121.640 119.070 0.014 0.000 2.742 40 H HA 0.106 4.615 4.556 -0.080 0.000 0.302 40 H C -0.763 174.576 175.328 0.019 0.000 1.069 40 H CA 0.361 56.423 56.048 0.023 0.000 1.446 40 H CB 0.602 30.375 29.762 0.019 0.000 1.462 40 H HN 0.504 nan 8.280 nan 0.000 0.499 41 E N 5.162 125.094 120.200 -0.447 0.000 2.145 41 E HA 0.143 4.444 4.350 -0.082 0.000 0.270 41 E C -0.664 175.688 176.600 -0.414 0.000 0.906 41 E CA -0.735 55.487 56.400 -0.297 0.000 0.761 41 E CB 2.020 31.637 29.700 -0.139 0.000 1.116 41 E HN 0.476 nan 8.360 nan 0.000 0.408 42 K N 3.428 123.677 120.400 -0.251 0.000 2.265 42 K HA 0.213 4.483 4.320 -0.082 0.000 0.267 42 K C -1.299 175.268 176.600 -0.056 0.000 0.994 42 K CA -0.588 55.623 56.287 -0.127 0.000 0.860 42 K CB 0.856 33.360 32.500 0.006 0.000 1.099 42 K HN 0.286 nan 8.250 nan 0.000 0.448 43 D N 4.788 125.178 120.400 -0.016 0.000 2.381 43 D HA 0.302 4.893 4.640 -0.082 0.000 0.235 43 D C -0.447 175.854 176.300 0.001 0.000 1.068 43 D CA -0.258 53.726 54.000 -0.027 0.000 0.832 43 D CB 1.170 41.997 40.800 0.045 0.000 1.101 43 D HN 0.454 nan 8.370 nan 0.000 0.515 44 I N 2.954 123.474 120.570 -0.084 0.000 2.315 44 I HA 0.160 4.280 4.170 -0.082 0.000 0.291 44 I C -0.391 175.606 176.117 -0.201 0.000 1.006 44 I CA -0.675 60.569 61.300 -0.092 0.000 1.265 44 I CB 0.505 38.457 38.000 -0.081 0.000 1.387 44 I HN 0.171 nan 8.210 nan 0.000 0.475 45 Y N 6.730 126.739 120.300 -0.487 0.000 2.313 45 Y HA 0.503 5.001 4.550 -0.088 0.000 0.332 45 Y C -0.008 175.628 175.900 -0.441 0.000 1.071 45 Y CA -0.328 57.422 58.100 -0.584 0.000 1.169 45 Y CB 0.956 38.650 38.460 -1.277 0.000 1.192 45 Y HN 0.324 nan 8.280 nan 0.000 0.487 46 L N 3.650 124.805 121.223 -0.112 0.000 2.334 46 L HA 0.603 4.894 4.340 -0.082 0.000 0.276 46 L C -0.614 176.304 176.870 0.080 0.000 1.014 46 L CA -0.711 54.120 54.840 -0.014 0.000 0.815 46 L CB 1.823 43.877 42.059 -0.008 0.000 1.268 46 L HN 0.557 nan 8.230 nan 0.000 0.428 47 D N 0.279 120.782 120.400 0.172 0.000 2.615 47 D HA 0.603 5.194 4.640 -0.082 0.000 0.267 47 D C -1.037 175.426 176.300 0.272 0.000 1.236 47 D CA -0.292 53.864 54.000 0.259 0.000 0.839 47 D CB 2.471 43.395 40.800 0.205 0.000 1.380 47 D HN 0.570 nan 8.370 nan 0.000 0.433 48 A N 0.933 123.899 122.820 0.245 0.000 2.296 48 A HA 0.260 4.531 4.320 -0.082 0.000 0.264 48 A C 1.067 178.719 177.584 0.114 0.000 1.097 48 A CA -0.145 51.942 52.037 0.082 0.000 0.811 48 A CB 0.169 19.166 19.000 -0.006 0.000 1.072 48 A HN 0.584 nan 8.150 nan 0.000 0.495 49 N N 0.423 119.177 118.700 0.090 0.000 2.453 49 N HA -0.072 4.619 4.740 -0.082 0.000 0.183 49 N C 1.157 176.703 175.510 0.061 0.000 1.041 49 N CA 1.390 54.485 53.050 0.075 0.000 0.900 49 N CB -0.005 38.505 38.487 0.039 0.000 0.961 49 N HN 0.733 nan 8.380 nan 0.000 0.443 50 G N -0.189 108.645 108.800 0.058 0.000 3.805 50 G HA2 0.141 4.052 3.960 -0.082 0.000 0.290 50 G HA3 0.141 4.052 3.960 -0.082 0.000 0.290 50 G C -0.173 174.771 174.900 0.073 0.000 1.077 50 G CA -0.307 44.826 45.100 0.056 0.000 0.852 50 G HN -0.039 nan 8.290 nan 0.000 0.531 51 Q N 0.397 120.256 119.800 0.099 0.000 2.475 51 Q HA -0.173 4.118 4.340 -0.082 0.000 0.280 51 Q C 0.908 176.977 176.000 0.115 0.000 1.234 51 Q CA 0.965 56.840 55.803 0.121 0.000 0.873 51 Q CB -1.621 27.184 28.738 0.113 0.000 1.256 51 Q HN 0.516 nan 8.270 nan 0.000 0.475 52 D N -0.385 120.083 120.400 0.114 0.000 2.149 52 D HA -0.151 4.439 4.640 -0.082 0.000 0.198 52 D C 1.676 178.049 176.300 0.122 0.000 0.990 52 D CA 1.379 55.443 54.000 0.107 0.000 0.839 52 D CB -0.026 40.837 40.800 0.104 0.000 0.948 52 D HN 0.459 nan 8.370 nan 0.000 0.460 53 L N 0.383 121.700 121.223 0.156 0.000 2.072 53 L HA -0.024 4.267 4.340 -0.082 0.000 0.205 53 L C 2.512 179.448 176.870 0.110 0.000 1.079 53 L CA 0.966 55.885 54.840 0.131 0.000 0.752 53 L CB -0.452 41.686 42.059 0.131 0.000 0.906 53 L HN -0.015 nan 8.230 nan 0.000 0.436 54 A N 0.193 123.090 122.820 0.129 0.000 1.972 54 A HA -0.199 4.072 4.320 -0.082 0.000 0.219 54 A C 2.226 179.863 177.584 0.087 0.000 1.169 54 A CA 1.451 53.561 52.037 0.121 0.000 0.635 54 A CB -0.340 18.747 19.000 0.145 0.000 0.810 54 A HN 0.309 nan 8.150 nan 0.000 0.446 55 K N -0.495 119.953 120.400 0.081 0.000 2.442 55 K HA -0.087 4.183 4.320 -0.082 0.000 0.198 55 K C 1.274 177.905 176.600 0.052 0.000 1.042 55 K CA 1.144 57.467 56.287 0.060 0.000 0.958 55 K CB -0.040 32.495 32.500 0.057 0.000 0.766 55 K HN 0.637 nan 8.250 nan 0.000 0.474 56 Q N -0.068 119.765 119.800 0.056 0.000 2.219 56 Q HA 0.101 4.392 4.340 -0.082 0.000 0.209 56 Q C -0.562 175.462 176.000 0.040 0.000 0.854 56 Q CA -0.093 55.737 55.803 0.045 0.000 0.960 56 Q CB 0.889 29.655 28.738 0.046 0.000 1.116 56 Q HN 0.159 nan 8.270 nan 0.000 0.500 57 Q N 0.058 119.887 119.800 0.047 0.000 2.494 57 Q HA -0.189 4.101 4.340 -0.082 0.000 0.272 57 Q C -0.811 175.215 176.000 0.044 0.000 1.145 57 Q CA 0.551 56.380 55.803 0.044 0.000 0.943 57 Q CB -1.473 27.284 28.738 0.031 0.000 1.338 57 Q HN 0.447 nan 8.270 nan 0.000 0.492 58 I N 0.184 120.787 120.570 0.053 0.000 2.474 58 I HA 0.374 4.495 4.170 -0.082 0.000 0.294 58 I C 0.176 176.339 176.117 0.076 0.000 1.005 58 I CA -0.519 60.805 61.300 0.039 0.000 1.113 58 I CB 2.113 40.121 38.000 0.014 0.000 1.289 58 I HN -0.101 nan 8.210 nan 0.000 0.436 59 S N 6.647 122.389 115.700 0.069 0.000 2.503 59 S HA 0.677 5.098 4.470 -0.082 0.000 0.301 59 S C -0.682 173.899 174.600 -0.031 0.000 1.087 59 S CA -0.657 57.618 58.200 0.125 0.000 1.042 59 S CB 1.944 65.309 63.200 0.275 0.000 1.043 59 S HN 0.577 nan 8.310 nan 0.000 0.489 60 M N 3.444 122.999 119.600 -0.074 0.000 2.327 60 M HA 0.661 5.092 4.480 -0.082 0.000 0.298 60 M C -2.067 174.082 176.300 -0.252 0.000 1.065 60 M CA -0.477 54.730 55.300 -0.155 0.000 0.916 60 M CB 1.283 33.811 32.600 -0.119 0.000 1.630 60 M HN 0.447 nan 8.290 nan 0.000 0.442 61 V N 5.527 125.280 119.914 -0.269 0.000 2.789 61 V HA 0.531 4.602 4.120 -0.082 0.000 0.311 61 V C -0.900 175.120 176.094 -0.123 0.000 1.073 61 V CA -0.751 61.316 62.300 -0.389 0.000 0.921 61 V CB 2.262 33.727 31.823 -0.598 0.000 1.009 61 V HN 0.804 nan 8.190 nan 0.000 0.426 62 L N 4.509 125.658 121.223 -0.124 0.000 2.280 62 L HA 0.648 4.939 4.340 -0.082 0.000 0.287 62 L C 0.017 176.839 176.870 -0.081 0.000 1.023 62 L CA -0.346 54.464 54.840 -0.050 0.000 0.819 62 L CB 1.378 43.402 42.059 -0.059 0.000 1.212 62 L HN 0.614 nan 8.230 nan 0.000 0.420 63 R N 3.167 123.631 120.500 -0.060 0.000 2.445 63 R HA 0.466 4.757 4.340 -0.082 0.000 0.308 63 R C -0.992 175.285 176.300 -0.039 0.000 0.961 63 R CA -0.479 55.582 56.100 -0.064 0.000 0.862 63 R CB 1.316 31.571 30.300 -0.075 0.000 1.144 63 R HN 0.595 nan 8.270 nan 0.000 0.447 64 E N 5.302 125.482 120.200 -0.034 0.000 2.176 64 E HA 0.289 4.590 4.350 -0.082 0.000 0.267 64 E C -0.862 175.728 176.600 -0.016 0.000 0.893 64 E CA -0.550 55.841 56.400 -0.015 0.000 0.761 64 E CB 2.387 32.089 29.700 0.004 0.000 1.133 64 E HN 0.418 nan 8.360 nan 0.000 0.409 65 M N 2.809 122.403 119.600 -0.010 0.000 2.243 65 M HA 0.410 4.840 4.480 -0.082 0.000 0.324 65 M C -0.812 175.496 176.300 0.013 0.000 1.031 65 M CA -0.764 54.531 55.300 -0.008 0.000 0.949 65 M CB 1.352 33.941 32.600 -0.018 0.000 1.615 65 M HN 0.317 nan 8.290 nan 0.000 0.430 66 N N 3.817 122.544 118.700 0.046 0.000 2.258 66 N HA 0.453 5.144 4.740 -0.082 0.000 0.299 66 N C -2.366 173.169 175.510 0.042 0.000 1.047 66 N CA -1.307 51.771 53.050 0.046 0.000 0.814 66 N CB 2.188 40.720 38.487 0.075 0.000 1.413 66 N HN 0.346 nan 8.380 nan 0.000 0.478 67 P HA 0.060 nan 4.420 nan 0.000 0.262 67 P C 0.831 178.115 177.300 -0.027 0.000 1.304 67 P CA 0.174 63.270 63.100 -0.007 0.000 0.859 67 P CB 0.137 31.828 31.700 -0.014 0.000 1.310 68 S N -0.562 115.112 115.700 -0.043 0.000 2.442 68 S HA 0.031 4.452 4.470 -0.082 0.000 0.236 68 S C 1.890 176.461 174.600 -0.047 0.000 1.007 68 S CA 1.103 59.260 58.200 -0.072 0.000 0.965 68 S CB -1.645 61.488 63.200 -0.112 0.000 0.773 68 S HN 0.295 nan 8.310 nan 0.000 0.504 69 G N 0.939 109.725 108.800 -0.025 0.000 2.184 69 G HA2 -0.270 3.641 3.960 -0.082 0.000 0.264 69 G HA3 -0.270 3.641 3.960 -0.082 0.000 0.264 69 G C 0.078 174.973 174.900 -0.009 0.000 0.975 69 G CA 0.267 45.359 45.100 -0.013 0.000 0.642 69 G HN 0.631 nan 8.290 nan 0.000 0.536 70 I N 0.478 121.040 120.570 -0.013 0.000 2.618 70 I HA 0.362 4.482 4.170 -0.082 0.000 0.284 70 I C 0.881 176.993 176.117 -0.008 0.000 1.146 70 I CA 0.164 61.461 61.300 -0.005 0.000 1.425 70 I CB 0.637 38.635 38.000 -0.002 0.000 1.383 70 I HN 0.053 nan 8.210 nan 0.000 0.562 71 R N 6.407 126.905 120.500 -0.004 0.000 2.513 71 R HA 0.713 5.003 4.340 -0.082 0.000 0.301 71 R C -1.406 174.897 176.300 0.005 0.000 0.968 71 R CA -0.439 55.659 56.100 -0.004 0.000 0.872 71 R CB 1.685 31.984 30.300 -0.002 0.000 1.177 71 R HN 0.504 nan 8.270 nan 0.000 0.444 72 L N 1.749 122.973 121.223 0.002 0.000 2.370 72 L HA 0.585 4.876 4.340 -0.082 0.000 0.266 72 L C -1.174 175.748 176.870 0.086 0.000 1.002 72 L CA -0.931 53.920 54.840 0.017 0.000 0.818 72 L CB 1.856 43.888 42.059 -0.046 0.000 1.325 72 L HN 0.573 nan 8.230 nan 0.000 0.418 73 W N 4.860 126.095 121.300 -0.108 0.000 2.429 73 W HA 0.723 5.336 4.660 -0.080 0.000 0.314 73 W C -1.425 175.013 176.519 -0.136 0.000 1.062 73 W CA -1.021 56.248 57.345 -0.128 0.000 1.211 73 W CB 0.854 30.247 29.460 -0.112 0.000 1.305 73 W HN 0.195 nan 8.180 nan 0.000 0.476 74 I N 6.841 127.256 120.570 -0.258 0.000 2.498 74 I HA 0.377 4.497 4.170 -0.082 0.000 0.290 74 I C -0.848 175.008 176.117 -0.435 0.000 1.032 74 I CA -1.258 59.827 61.300 -0.358 0.000 1.073 74 I CB 2.008 39.874 38.000 -0.224 0.000 1.251 74 I HN -0.005 nan 8.210 nan 0.000 0.426 75 V N 6.102 125.740 119.914 -0.461 0.000 2.407 75 V HA 0.389 4.460 4.120 -0.082 0.000 0.291 75 V C -0.262 175.687 176.094 -0.241 0.000 1.018 75 V CA -0.770 61.317 62.300 -0.356 0.000 0.842 75 V CB 1.795 33.366 31.823 -0.420 0.000 0.996 75 V HN 0.613 nan 8.190 nan 0.000 0.426 76 K N 3.391 123.697 120.400 -0.158 0.000 2.206 76 K HA 0.780 5.051 4.320 -0.082 0.000 0.264 76 K C 0.368 176.931 176.600 -0.062 0.000 0.967 76 K CA 0.045 56.274 56.287 -0.096 0.000 0.844 76 K CB 1.950 34.423 32.500 -0.043 0.000 1.099 76 K HN 1.059 nan 8.250 nan 0.000 0.441 77 G N 3.097 111.862 108.800 -0.058 0.000 2.566 77 G HA2 -0.140 3.770 3.960 -0.082 0.000 0.599 77 G HA3 -0.140 3.770 3.960 -0.082 0.000 0.599 77 G C -3.085 171.790 174.900 -0.042 0.000 1.292 77 G CA -1.287 43.797 45.100 -0.027 0.000 0.922 77 G HN 0.377 nan 8.290 nan 0.000 0.514 78 P HA 0.530 nan 4.420 nan 0.000 0.274 78 P C 0.864 178.174 177.300 0.016 0.000 1.231 78 P CA 1.602 64.706 63.100 0.006 0.000 0.790 78 P CB 0.899 32.606 31.700 0.011 0.000 0.951 79 G N 0.682 109.494 108.800 0.020 0.000 2.760 79 G HA2 0.088 3.999 3.960 -0.082 0.000 0.246 79 G HA3 0.088 3.999 3.960 -0.082 0.000 0.246 79 G C 0.105 175.017 174.900 0.021 0.000 1.359 79 G CA -0.209 44.905 45.100 0.023 0.000 0.861 79 G HN 0.654 nan 8.290 nan 0.000 0.541 80 A N -0.973 121.859 122.820 0.020 0.000 2.564 80 A HA 0.651 4.922 4.320 -0.082 0.000 0.279 80 A C 1.228 178.828 177.584 0.026 0.000 1.232 80 A CA 1.224 53.269 52.037 0.012 0.000 0.950 80 A CB 0.198 19.194 19.000 -0.008 0.000 1.138 80 A HN 0.632 nan 8.150 nan 0.000 0.526 81 E N -0.201 120.039 120.200 0.067 0.000 2.290 81 E HA 0.140 4.441 4.350 -0.082 0.000 0.199 81 E C 0.433 177.119 176.600 0.144 0.000 0.912 81 E CA -0.141 56.331 56.400 0.121 0.000 0.924 81 E CB 0.207 30.003 29.700 0.160 0.000 0.901 81 E HN 0.319 nan 8.360 nan 0.000 0.487 82 R N 0.721 121.287 120.500 0.110 0.000 2.480 82 R HA 0.123 4.413 4.340 -0.082 0.000 0.303 82 R C -0.919 175.311 176.300 -0.117 0.000 0.985 82 R CA 0.327 56.374 56.100 -0.089 0.000 1.051 82 R CB 0.387 30.639 30.300 -0.081 0.000 0.935 82 R HN 0.132 nan 8.270 nan 0.000 0.410 83 C N 3.346 122.535 119.300 -0.186 0.000 2.989 83 C HA 0.296 4.707 4.460 -0.082 0.000 0.397 83 C C -1.330 173.543 174.990 -0.196 0.000 1.022 83 C CA -0.531 58.393 59.018 -0.157 0.000 1.232 83 C CB 1.434 29.121 27.740 -0.089 0.000 1.638 83 C HN 0.875 nan 8.230 nan 0.000 0.534 84 E N 2.705 122.768 120.200 -0.229 0.000 2.340 84 E HA 0.763 5.064 4.350 -0.082 0.000 0.273 84 E C -0.886 175.544 176.600 -0.284 0.000 0.891 84 E CA -0.545 55.710 56.400 -0.241 0.000 0.757 84 E CB 2.275 31.808 29.700 -0.277 0.000 1.231 84 E HN 0.899 nan 8.360 nan 0.000 0.439 85 A N 1.265 123.945 122.820 -0.233 0.000 2.515 85 A HA 0.762 5.033 4.320 -0.082 0.000 0.296 85 A C -1.198 176.284 177.584 -0.170 0.000 1.094 85 A CA -0.652 51.244 52.037 -0.235 0.000 0.718 85 A CB 2.198 21.096 19.000 -0.170 0.000 1.307 85 A HN 0.333 nan 8.150 nan 0.000 0.408 86 S N 0.982 116.614 115.700 -0.114 0.000 2.614 86 S HA 0.401 4.822 4.470 -0.082 0.000 0.288 86 S C -0.829 173.804 174.600 0.053 0.000 1.137 86 S CA -0.794 57.404 58.200 -0.005 0.000 0.992 86 S CB 0.611 63.848 63.200 0.062 0.000 1.026 86 S HN 0.691 nan 8.310 nan 0.000 0.486 87 N N 3.562 122.283 118.700 0.036 0.000 2.412 87 N HA 0.233 4.924 4.740 -0.082 0.000 0.254 87 N C -0.116 175.432 175.510 0.064 0.000 1.232 87 N CA 0.640 53.715 53.050 0.041 0.000 0.880 87 N CB 0.396 38.904 38.487 0.035 0.000 1.076 87 N HN 0.731 nan 8.380 nan 0.000 0.458 88 I N -1.705 118.896 120.570 0.052 0.000 2.689 88 I HA 0.350 4.470 4.170 -0.082 0.000 0.299 88 I C 0.595 176.719 176.117 0.012 0.000 1.059 88 I CA -0.825 60.498 61.300 0.038 0.000 1.055 88 I CB 2.177 40.199 38.000 0.037 0.000 1.243 88 I HN 0.365 nan 8.210 nan 0.000 0.425 89 E N 1.238 121.438 120.200 0.000 0.000 2.112 89 E HA -0.066 4.235 4.350 -0.082 0.000 0.190 89 E C -0.307 176.284 176.600 -0.015 0.000 0.979 89 E CA 0.954 57.351 56.400 -0.005 0.000 0.814 89 E CB 0.263 29.959 29.700 -0.007 0.000 0.762 89 E HN 0.639 nan 8.360 nan 0.000 0.460 90 D N -0.189 120.194 120.400 -0.028 0.000 2.386 90 D HA 0.074 4.665 4.640 -0.082 0.000 0.247 90 D C 0.616 176.883 176.300 -0.053 0.000 1.336 90 D CA -0.264 53.714 54.000 -0.036 0.000 0.976 90 D CB 1.569 42.346 40.800 -0.038 0.000 1.257 90 D HN -0.231 nan 8.370 nan 0.000 0.570 91 V N 2.908 122.794 119.914 -0.046 0.000 2.343 91 V HA -0.231 3.839 4.120 -0.082 0.000 0.247 91 V C 2.506 178.555 176.094 -0.075 0.000 1.051 91 V CA 2.426 64.690 62.300 -0.060 0.000 1.036 91 V CB -0.654 31.144 31.823 -0.042 0.000 0.654 91 V HN 0.702 nan 8.190 nan 0.000 0.451 92 S N 0.367 116.033 115.700 -0.056 0.000 2.399 92 S HA -0.268 4.152 4.470 -0.082 0.000 0.231 92 S C 1.937 176.495 174.600 -0.070 0.000 1.022 92 S CA 1.632 59.799 58.200 -0.055 0.000 0.983 92 S CB -0.371 62.807 63.200 -0.036 0.000 0.803 92 S HN 0.489 nan 8.310 nan 0.000 0.480 93 K N 1.805 122.160 120.400 -0.076 0.000 2.002 93 K HA 0.064 4.335 4.320 -0.082 0.000 0.209 93 K C 1.946 178.467 176.600 -0.132 0.000 1.048 93 K CA 1.821 58.056 56.287 -0.087 0.000 0.930 93 K CB -1.175 31.279 32.500 -0.078 0.000 0.714 93 K HN 0.289 nan 8.250 nan 0.000 0.438 94 V N 1.246 121.058 119.914 -0.170 0.000 2.343 94 V HA -0.240 3.830 4.120 -0.082 0.000 0.247 94 V C 2.635 178.563 176.094 -0.276 0.000 1.051 94 V CA 2.215 64.346 62.300 -0.283 0.000 1.036 94 V CB -0.623 30.977 31.823 -0.372 0.000 0.654 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 Q N -0.183 119.502 119.800 -0.191 0.000 2.096 95 Q HA -0.243 4.047 4.340 -0.082 0.000 0.204 95 Q C 2.476 178.407 176.000 -0.115 0.000 0.982 95 Q CA 2.163 57.878 55.803 -0.146 0.000 0.850 95 Q CB -0.248 28.435 28.738 -0.092 0.000 0.901 95 Q HN 0.603 nan 8.270 nan 0.000 0.422 96 S N -0.599 115.043 115.700 -0.096 0.000 2.368 96 S HA -0.134 4.287 4.470 -0.082 0.000 0.224 96 S C 1.916 176.464 174.600 -0.086 0.000 1.029 96 S CA 1.267 59.426 58.200 -0.069 0.000 0.988 96 S CB -0.133 63.033 63.200 -0.056 0.000 0.838 96 S HN 0.433 nan 8.310 nan 0.000 0.462 97 M N 0.678 120.207 119.600 -0.119 0.000 2.108 97 M HA -0.075 4.356 4.480 -0.082 0.000 0.261 97 M C 2.063 178.293 176.300 -0.116 0.000 1.066 97 M CA 1.496 56.722 55.300 -0.124 0.000 1.107 97 M CB -0.502 31.997 32.600 -0.169 0.000 1.356 97 M HN 0.331 nan 8.290 nan 0.000 0.406 98 L N -0.518 120.616 121.223 -0.149 0.000 2.093 98 L HA -0.145 4.145 4.340 -0.082 0.000 0.208 98 L C 2.806 179.641 176.870 -0.057 0.000 1.085 98 L CA 0.964 55.770 54.840 -0.057 0.000 0.755 98 L CB -0.898 41.089 42.059 -0.121 0.000 0.904 98 L HN 0.302 nan 8.230 nan 0.000 0.435 99 A N -0.299 122.435 122.820 -0.144 0.000 1.902 99 A HA -0.204 4.066 4.320 -0.082 0.000 0.217 99 A C 2.357 179.838 177.584 -0.173 0.000 1.181 99 A CA 2.305 54.183 52.037 -0.265 0.000 0.623 99 A CB -0.909 18.044 19.000 -0.079 0.000 0.818 99 A HN 0.369 nan 8.150 nan 0.000 0.443 100 T N 0.535 115.038 114.554 -0.085 0.000 2.803 100 T HA -0.088 4.213 4.350 -0.082 0.000 0.269 100 T C 1.538 176.193 174.700 -0.075 0.000 1.052 100 T CA 1.450 63.518 62.100 -0.055 0.000 1.136 100 T CB -0.359 68.484 68.868 -0.041 0.000 0.864 100 T HN 0.403 nan 8.240 nan 0.000 0.467 101 L N 0.017 121.190 121.223 -0.083 0.000 2.554 101 L HA 0.243 4.533 4.340 -0.082 0.000 0.226 101 L C 1.963 178.621 176.870 -0.353 0.000 1.137 101 L CA 0.524 55.303 54.840 -0.100 0.000 0.863 101 L CB -0.280 41.837 42.059 0.096 0.000 0.985 101 L HN 0.503 nan 8.230 nan 0.000 0.451 102 G N -1.345 107.214 108.800 -0.402 0.000 2.168 102 G HA2 -0.256 3.654 3.960 -0.082 0.000 0.197 102 G HA3 -0.256 3.654 3.960 -0.082 0.000 0.197 102 G C -0.151 174.316 174.900 -0.721 0.000 0.997 102 G CA -0.651 44.165 45.100 -0.474 0.000 0.658 102 G HN 0.252 nan 8.290 nan 0.000 0.513 103 Y N 2.037 122.090 120.300 -0.412 0.000 2.326 103 Y HA 0.726 5.227 4.550 -0.081 0.000 0.337 103 Y C 0.917 176.494 175.900 -0.539 0.000 1.023 103 Y CA -0.636 57.275 58.100 -0.315 0.000 1.143 103 Y CB 1.026 39.395 38.460 -0.153 0.000 1.183 103 Y HN 0.223 nan 8.280 nan 0.000 0.485 104 H N 2.168 121.304 119.070 0.110 0.000 2.928 104 H HA 0.301 4.807 4.556 -0.083 0.000 0.371 104 H C -2.751 172.592 175.328 0.025 0.000 1.186 104 H CA -2.476 53.599 56.048 0.044 0.000 1.134 104 H CB 2.043 31.815 29.762 0.018 0.000 1.824 104 H HN 0.354 nan 8.280 nan 0.000 0.554 105 P HA 0.022 nan 4.420 nan 0.000 0.264 105 P C -0.115 177.198 177.300 0.021 0.000 1.193 105 P CA 0.420 63.531 63.100 0.018 0.000 0.763 105 P CB 0.755 32.458 31.700 0.005 0.000 0.810 106 A N 3.727 126.508 122.820 -0.065 0.000 2.026 106 A HA 0.471 4.741 4.320 -0.082 0.000 0.201 106 A C 0.184 177.808 177.584 0.066 0.000 1.318 106 A CA 0.727 52.781 52.037 0.028 0.000 0.857 106 A CB -0.138 18.912 19.000 0.084 0.000 0.939 106 A HN 0.577 nan 8.150 nan 0.000 0.476 107 F N -3.941 115.919 119.950 -0.152 0.000 2.842 107 F HA 0.627 5.103 4.527 -0.085 0.000 0.319 107 F C -1.105 174.546 175.800 -0.249 0.000 1.159 107 F CA -0.844 56.922 58.000 -0.391 0.000 0.902 107 F CB 0.633 38.983 39.000 -1.085 0.000 1.311 107 F HN -0.241 nan 8.300 nan 0.000 0.453 108 T N 2.508 117.008 114.554 -0.091 0.000 2.861 108 T HA 0.717 5.018 4.350 -0.082 0.000 0.287 108 T C -0.822 173.939 174.700 0.102 0.000 1.003 108 T CA -0.490 61.619 62.100 0.014 0.000 0.977 108 T CB 1.620 70.502 68.868 0.024 0.000 0.996 108 T HN 0.607 nan 8.240 nan 0.000 0.448 109 I N 2.620 123.298 120.570 0.180 0.000 2.389 109 I HA 0.392 4.513 4.170 -0.082 0.000 0.288 109 I C 0.106 176.276 176.117 0.088 0.000 0.999 109 I CA -0.721 60.684 61.300 0.174 0.000 1.129 109 I CB 1.729 39.881 38.000 0.254 0.000 1.288 109 I HN 0.486 nan 8.210 nan 0.000 0.444 110 E N 6.841 127.071 120.200 0.051 0.000 2.207 110 E HA 0.577 4.878 4.350 -0.082 0.000 0.270 110 E C -1.024 175.542 176.600 -0.056 0.000 0.927 110 E CA -0.872 55.517 56.400 -0.018 0.000 0.799 110 E CB 2.985 32.750 29.700 0.107 0.000 1.172 110 E HN 0.541 nan 8.360 nan 0.000 0.404 111 K N 1.003 121.324 120.400 -0.130 0.000 2.579 111 K HA 0.343 4.613 4.320 -0.082 0.000 0.284 111 K C -1.032 175.554 176.600 -0.023 0.000 0.990 111 K CA -1.027 55.217 56.287 -0.071 0.000 0.880 111 K CB 1.398 33.804 32.500 -0.157 0.000 1.488 111 K HN 0.100 nan 8.250 nan 0.000 0.425 112 Q N 1.579 121.434 119.800 0.093 0.000 2.257 112 Q HA 0.369 4.659 4.340 -0.082 0.000 0.255 112 Q C -1.047 175.021 176.000 0.113 0.000 0.920 112 Q CA -0.292 55.584 55.803 0.122 0.000 0.927 112 Q CB 1.802 30.642 28.738 0.171 0.000 1.229 112 Q HN 0.635 nan 8.270 nan 0.000 0.433 113 R N 0.655 121.209 120.500 0.089 0.000 2.621 113 R HA 0.599 4.889 4.340 -0.082 0.000 0.284 113 R C -1.160 175.191 176.300 0.084 0.000 0.998 113 R CA -0.197 55.966 56.100 0.105 0.000 0.895 113 R CB 1.339 31.690 30.300 0.085 0.000 1.195 113 R HN 0.571 nan 8.270 nan 0.000 0.450 114 S N 3.892 119.656 115.700 0.107 0.000 2.513 114 S HA 0.607 5.027 4.470 -0.082 0.000 0.299 114 S C -0.726 173.869 174.600 -0.009 0.000 1.087 114 S CA -0.643 57.560 58.200 0.006 0.000 1.012 114 S CB 1.374 64.614 63.200 0.067 0.000 1.044 114 S HN 0.480 nan 8.310 nan 0.000 0.485 115 I N 2.704 123.160 120.570 -0.190 0.000 2.466 115 I HA 0.446 4.567 4.170 -0.082 0.000 0.289 115 I C -1.490 174.344 176.117 -0.472 0.000 1.026 115 I CA -0.601 60.627 61.300 -0.120 0.000 1.078 115 I CB 1.427 39.474 38.000 0.078 0.000 1.249 115 I HN 0.592 nan 8.210 nan 0.000 0.429 116 Y N 4.895 125.072 120.300 -0.205 0.000 2.524 116 Y HA 0.598 5.097 4.550 -0.085 0.000 0.344 116 Y C -0.586 175.113 175.900 -0.335 0.000 1.012 116 Y CA -0.752 57.189 58.100 -0.264 0.000 1.068 116 Y CB 1.889 40.336 38.460 -0.022 0.000 1.249 116 Y HN 0.284 nan 8.280 nan 0.000 0.468 117 F N 0.964 120.985 119.950 0.118 0.000 2.469 117 F HA 0.668 5.144 4.527 -0.085 0.000 0.332 117 F C -0.675 175.215 175.800 0.150 0.000 1.103 117 F CA -1.270 56.741 58.000 0.017 0.000 0.979 117 F CB 1.687 40.587 39.000 -0.166 0.000 1.137 117 F HN -0.008 nan 8.300 nan 0.000 0.463 118 V N 3.096 123.235 119.914 0.375 0.000 2.398 118 V HA 0.549 4.620 4.120 -0.082 0.000 0.282 118 V C 0.491 176.778 176.094 0.322 0.000 1.014 118 V CA -0.240 62.280 62.300 0.367 0.000 0.838 118 V CB 0.481 32.619 31.823 0.525 0.000 1.018 118 V HN 1.137 nan 8.190 nan 0.000 0.432 119 G N 5.487 114.434 108.800 0.245 0.000 2.622 119 G HA2 -0.354 3.556 3.960 -0.082 0.000 0.307 119 G HA3 -0.354 3.556 3.960 -0.082 0.000 0.307 119 G C 0.938 175.858 174.900 0.034 0.000 1.226 119 G CA 0.877 46.068 45.100 0.152 0.000 0.997 119 G HN 0.939 nan 8.290 nan 0.000 0.551 120 K N 0.181 120.510 120.400 -0.119 0.000 2.459 120 K HA 0.327 4.598 4.320 -0.082 0.000 0.193 120 K C 0.498 176.858 176.600 -0.401 0.000 1.030 120 K CA 0.275 56.365 56.287 -0.329 0.000 1.026 120 K CB 0.099 32.306 32.500 -0.489 0.000 0.809 120 K HN 0.276 nan 8.250 nan 0.000 0.504 121 F N 2.424 122.285 119.950 -0.148 0.000 2.396 121 F HA 0.236 4.711 4.527 -0.088 0.000 0.343 121 F C 0.676 176.545 175.800 0.116 0.000 1.104 121 F CA -0.683 57.181 58.000 -0.228 0.000 1.161 121 F CB 0.686 39.169 39.000 -0.862 0.000 1.146 121 F HN -0.024 nan 8.300 nan 0.000 0.522 122 H N 3.570 122.702 119.070 0.104 0.000 2.458 122 H HA 0.540 5.048 4.556 -0.080 0.000 0.330 122 H C -0.895 174.523 175.328 0.150 0.000 1.111 122 H CA -0.928 55.254 56.048 0.223 0.000 1.245 122 H CB 1.814 31.698 29.762 0.202 0.000 1.456 122 H HN 0.360 nan 8.280 nan 0.000 0.488 123 I N 2.479 123.207 120.570 0.263 0.000 2.410 123 I HA 0.139 4.260 4.170 -0.082 0.000 0.286 123 I C -0.128 176.134 176.117 0.242 0.000 1.009 123 I CA -0.098 61.304 61.300 0.169 0.000 1.111 123 I CB 1.915 39.932 38.000 0.028 0.000 1.262 123 I HN 0.507 nan 8.210 nan 0.000 0.443 124 T N 5.564 120.257 114.554 0.231 0.000 2.807 124 T HA 0.638 4.939 4.350 -0.082 0.000 0.279 124 T C -0.448 174.406 174.700 0.257 0.000 0.993 124 T CA -0.530 61.719 62.100 0.249 0.000 0.970 124 T CB 1.603 70.621 68.868 0.250 0.000 0.950 124 T HN 0.169 nan 8.240 nan 0.000 0.441 125 V N 4.047 124.125 119.914 0.273 0.000 2.444 125 V HA 0.497 4.567 4.120 -0.082 0.000 0.294 125 V C -0.748 175.513 176.094 0.278 0.000 1.022 125 V CA -0.898 61.568 62.300 0.276 0.000 0.850 125 V CB 1.794 33.783 31.823 0.277 0.000 0.992 125 V HN 0.815 nan 8.190 nan 0.000 0.426 126 D N 1.706 122.297 120.400 0.318 0.000 2.457 126 D HA 0.518 5.109 4.640 -0.082 0.000 0.240 126 D C -1.014 175.489 176.300 0.338 0.000 1.041 126 D CA -0.370 53.808 54.000 0.295 0.000 0.861 126 D CB 2.315 43.300 40.800 0.309 0.000 1.394 126 D HN 0.727 nan 8.370 nan 0.000 0.473 127 H N 0.480 119.655 119.070 0.174 0.000 2.589 127 H HA 0.618 5.127 4.556 -0.078 0.000 0.351 127 H C -1.540 173.855 175.328 0.111 0.000 1.074 127 H CA -0.555 55.592 56.048 0.165 0.000 1.203 127 H CB 0.834 30.670 29.762 0.124 0.000 1.558 127 H HN 0.100 nan 8.280 nan 0.000 0.522 128 L N 3.869 124.879 121.223 -0.354 0.000 2.365 128 L HA 0.309 4.600 4.340 -0.082 0.000 0.273 128 L C 1.383 178.136 176.870 -0.194 0.000 1.000 128 L CA -0.383 54.359 54.840 -0.163 0.000 0.819 128 L CB 2.153 44.134 42.059 -0.130 0.000 1.284 128 L HN 0.824 nan 8.230 nan 0.000 0.418 129 T N 1.326 115.890 114.554 0.017 0.000 2.597 129 T HA -0.208 4.093 4.350 -0.082 0.000 0.267 129 T C 1.613 176.339 174.700 0.043 0.000 1.053 129 T CA 2.208 64.358 62.100 0.083 0.000 1.165 129 T CB -0.365 68.566 68.868 0.106 0.000 0.863 129 T HN 0.910 nan 8.240 nan 0.000 0.427 130 G N 0.669 109.491 108.800 0.035 0.000 2.394 130 G HA2 -0.045 3.866 3.960 -0.082 0.000 0.214 130 G HA3 -0.045 3.866 3.960 -0.082 0.000 0.214 130 G C 1.504 176.425 174.900 0.034 0.000 1.176 130 G CA 0.407 45.531 45.100 0.040 0.000 0.786 130 G HN 0.458 nan 8.290 nan 0.000 0.533 131 L N 0.223 121.475 121.223 0.049 0.000 2.240 131 L HA 0.307 4.597 4.340 -0.082 0.000 0.211 131 L C 1.717 178.594 176.870 0.012 0.000 1.106 131 L CA 0.585 55.499 54.840 0.123 0.000 0.793 131 L CB -0.470 41.784 42.059 0.324 0.000 0.927 131 L HN 0.547 nan 8.230 nan 0.000 0.446 132 G N -0.323 108.377 108.800 -0.166 0.000 2.451 132 G HA2 -0.176 3.735 3.960 -0.082 0.000 0.208 132 G HA3 -0.176 3.735 3.960 -0.082 0.000 0.208 132 G C -1.272 173.419 174.900 -0.348 0.000 1.248 132 G CA -0.564 44.368 45.100 -0.280 0.000 0.989 132 G HN 0.070 nan 8.290 nan 0.000 0.559 133 D N 0.351 120.606 120.400 -0.242 0.000 2.175 133 D HA 0.707 5.297 4.640 -0.082 0.000 0.248 133 D C -0.499 175.593 176.300 -0.347 0.000 1.047 133 D CA 0.448 54.408 54.000 -0.066 0.000 0.883 133 D CB 1.311 42.172 40.800 0.102 0.000 1.180 133 D HN 0.243 nan 8.370 nan 0.000 0.438 134 F N 0.194 120.252 119.950 0.180 0.000 2.613 134 F HA 0.620 5.102 4.527 -0.075 0.000 0.314 134 F C -0.035 175.894 175.800 0.215 0.000 1.075 134 F CA -1.009 57.119 58.000 0.214 0.000 0.945 134 F CB 1.872 41.043 39.000 0.285 0.000 1.310 134 F HN 0.287 nan 8.300 nan 0.000 0.467 135 A N 1.187 124.255 122.820 0.413 0.000 2.414 135 A HA 0.798 5.068 4.320 -0.082 0.000 0.306 135 A C -1.379 176.411 177.584 0.343 0.000 1.054 135 A CA -0.693 51.528 52.037 0.306 0.000 0.724 135 A CB 1.294 20.401 19.000 0.179 0.000 1.267 135 A HN 0.768 nan 8.150 nan 0.000 0.418 136 E N 1.967 122.329 120.200 0.270 0.000 2.187 136 E HA 0.478 4.779 4.350 -0.082 0.000 0.268 136 E C -1.046 175.680 176.600 0.211 0.000 0.896 136 E CA -0.768 55.779 56.400 0.246 0.000 0.766 136 E CB 2.052 31.858 29.700 0.178 0.000 1.142 136 E HN 0.460 nan 8.360 nan 0.000 0.408 137 I N 2.221 122.931 120.570 0.233 0.000 2.353 137 I HA 0.568 4.689 4.170 -0.082 0.000 0.293 137 I C 0.049 176.270 176.117 0.174 0.000 0.992 137 I CA -0.517 60.897 61.300 0.189 0.000 1.268 137 I CB 0.756 38.891 38.000 0.224 0.000 1.387 137 I HN 0.583 nan 8.210 nan 0.000 0.478 138 A N 7.464 130.368 122.820 0.140 0.000 2.539 138 A HA 0.929 5.200 4.320 -0.082 0.000 0.296 138 A C -0.999 176.513 177.584 -0.121 0.000 1.073 138 A CA -0.497 51.556 52.037 0.027 0.000 0.700 138 A CB 1.812 20.809 19.000 -0.004 0.000 1.296 138 A HN 0.555 nan 8.150 nan 0.000 0.405 139 I N 1.811 122.263 120.570 -0.196 0.000 2.619 139 I HA 0.408 4.529 4.170 -0.082 0.000 0.292 139 I C -0.590 175.364 176.117 -0.271 0.000 1.100 139 I CA -0.706 60.395 61.300 -0.332 0.000 1.043 139 I CB 2.110 39.908 38.000 -0.337 0.000 1.239 139 I HN 0.475 nan 8.210 nan 0.000 0.420 140 M N 3.514 122.922 119.600 -0.320 0.000 2.314 140 M HA 0.526 4.957 4.480 -0.082 0.000 0.342 140 M C -0.077 176.146 176.300 -0.128 0.000 1.171 140 M CA -0.023 55.160 55.300 -0.194 0.000 1.098 140 M CB 1.023 33.499 32.600 -0.207 0.000 1.559 140 M HN 0.691 nan 8.290 nan 0.000 0.459 141 T N -0.168 114.367 114.554 -0.032 0.000 2.853 141 T HA 0.286 4.587 4.350 -0.082 0.000 0.311 141 T C -0.406 174.365 174.700 0.118 0.000 1.307 141 T CA -0.413 61.690 62.100 0.006 0.000 1.019 141 T CB 1.603 70.459 68.868 -0.021 0.000 1.264 141 T HN 0.682 nan 8.240 nan 0.000 0.497 142 D N 0.904 121.356 120.400 0.087 0.000 2.398 142 D HA 0.198 4.789 4.640 -0.082 0.000 0.210 142 D C -0.527 175.889 176.300 0.194 0.000 1.094 142 D CA 0.188 54.262 54.000 0.122 0.000 0.839 142 D CB 0.561 41.377 40.800 0.026 0.000 0.963 142 D HN 0.465 nan 8.370 nan 0.000 0.506 143 D N 0.242 120.711 120.400 0.116 0.000 2.461 143 D HA 0.278 4.869 4.640 -0.082 0.000 0.240 143 D C 0.790 176.996 176.300 -0.157 0.000 1.094 143 D CA -0.270 53.740 54.000 0.016 0.000 0.868 143 D CB 1.913 42.699 40.800 -0.024 0.000 1.062 143 D HN -0.069 nan 8.370 nan 0.000 0.530 144 A N 2.182 124.851 122.820 -0.253 0.000 2.024 144 A HA -0.172 4.099 4.320 -0.082 0.000 0.220 144 A C 1.951 179.368 177.584 -0.280 0.000 1.164 144 A CA 1.768 53.485 52.037 -0.534 0.000 0.643 144 A CB -0.490 18.275 19.000 -0.391 0.000 0.806 144 A HN 0.582 nan 8.150 nan 0.000 0.451 145 T N -1.311 113.152 114.554 -0.153 0.000 3.163 145 T HA -0.011 4.290 4.350 -0.082 0.000 0.260 145 T C 0.908 175.549 174.700 -0.098 0.000 1.156 145 T CA 1.182 63.221 62.100 -0.101 0.000 1.072 145 T CB -0.367 68.464 68.868 -0.062 0.000 0.937 145 T HN 0.834 nan 8.240 nan 0.000 0.528 146 E N -0.605 119.520 120.200 -0.126 0.000 2.676 146 E HA 0.248 4.548 4.350 -0.082 0.000 0.222 146 E C 1.217 177.743 176.600 -0.123 0.000 0.968 146 E CA -0.509 55.828 56.400 -0.105 0.000 1.090 146 E CB -0.161 29.488 29.700 -0.085 0.000 1.066 146 E HN 0.130 nan 8.360 nan 0.000 0.496 147 L N 2.130 123.246 121.223 -0.178 0.000 2.129 147 L HA -0.186 4.105 4.340 -0.082 0.000 0.212 147 L C 1.638 178.448 176.870 -0.099 0.000 1.087 147 L CA 1.722 56.458 54.840 -0.173 0.000 0.757 147 L CB -0.720 41.190 42.059 -0.249 0.000 0.896 147 L HN 0.255 nan 8.230 nan 0.000 0.434 148 D N -0.595 119.757 120.400 -0.081 0.000 2.092 148 D HA -0.244 4.346 4.640 -0.082 0.000 0.193 148 D C 2.178 178.463 176.300 -0.024 0.000 0.994 148 D CA 1.383 55.355 54.000 -0.047 0.000 0.828 148 D CB 0.062 40.838 40.800 -0.041 0.000 0.963 148 D HN 0.305 nan 8.370 nan 0.000 0.450 149 K N 0.646 121.031 120.400 -0.025 0.000 2.002 149 K HA -0.096 4.174 4.320 -0.082 0.000 0.209 149 K C 2.447 179.055 176.600 0.014 0.000 1.048 149 K CA 0.723 57.008 56.287 -0.004 0.000 0.930 149 K CB -0.213 32.279 32.500 -0.013 0.000 0.714 149 K HN 0.047 nan 8.250 nan 0.000 0.438 150 L N 0.825 122.041 121.223 -0.011 0.000 2.043 150 L HA -0.258 4.033 4.340 -0.082 0.000 0.212 150 L C 2.682 179.582 176.870 0.050 0.000 1.075 150 L CA 1.691 56.530 54.840 -0.001 0.000 0.752 150 L CB -0.502 41.524 42.059 -0.055 0.000 0.891 150 L HN 0.285 nan 8.230 nan 0.000 0.432 151 K N 0.010 120.427 120.400 0.028 0.000 2.057 151 K HA -0.130 4.141 4.320 -0.082 0.000 0.206 151 K C 2.176 178.827 176.600 0.086 0.000 1.050 151 K CA 1.193 57.510 56.287 0.051 0.000 0.935 151 K CB -0.059 32.453 32.500 0.020 0.000 0.715 151 K HN 0.264 nan 8.250 nan 0.000 0.439 152 A N 1.205 124.065 122.820 0.067 0.000 1.873 152 A HA -0.183 4.087 4.320 -0.082 0.000 0.215 152 A C 1.839 179.495 177.584 0.120 0.000 1.186 152 A CA 1.633 53.718 52.037 0.080 0.000 0.616 152 A CB -0.517 18.517 19.000 0.056 0.000 0.823 152 A HN 0.421 nan 8.150 nan 0.000 0.442 153 E N -0.658 119.627 120.200 0.141 0.000 2.097 153 E HA -0.245 4.055 4.350 -0.082 0.000 0.196 153 E C 2.067 178.862 176.600 0.325 0.000 1.000 153 E CA 1.450 57.988 56.400 0.230 0.000 0.804 153 E CB -0.473 29.371 29.700 0.240 0.000 0.740 153 E HN 0.704 nan 8.360 nan 0.000 0.454 154 C N 0.321 119.812 119.300 0.319 0.000 2.413 154 C HA -0.125 4.286 4.460 -0.082 0.000 0.277 154 C C 2.659 177.801 174.990 0.254 0.000 1.265 154 C CA 0.814 60.023 59.018 0.318 0.000 1.752 154 C CB -0.861 27.025 27.740 0.243 0.000 1.998 154 C HN 0.359 nan 8.230 nan 0.000 0.489 155 R N 1.616 122.239 120.500 0.204 0.000 2.066 155 R HA -0.083 4.208 4.340 -0.082 0.000 0.232 155 R C 1.677 178.060 176.300 0.138 0.000 1.131 155 R CA 1.979 58.187 56.100 0.180 0.000 0.955 155 R CB -0.775 29.607 30.300 0.136 0.000 0.851 155 R HN 0.455 nan 8.270 nan 0.000 0.432 156 D N -0.149 120.330 120.400 0.131 0.000 2.103 156 D HA -0.220 4.370 4.640 -0.082 0.000 0.190 156 D C 1.724 178.059 176.300 0.058 0.000 0.997 156 D CA 1.583 55.639 54.000 0.094 0.000 0.833 156 D CB -0.566 40.303 40.800 0.115 0.000 0.961 156 D HN 0.228 nan 8.370 nan 0.000 0.447 157 F N 1.479 121.350 119.950 -0.132 0.000 2.095 157 F HA -0.230 4.245 4.527 -0.086 0.000 0.298 157 F C 2.297 177.999 175.800 -0.163 0.000 1.104 157 F CA 1.852 59.658 58.000 -0.323 0.000 1.232 157 F CB -0.118 38.312 39.000 -0.950 0.000 0.987 157 F HN -0.049 nan 8.300 nan 0.000 0.475 158 A N 0.139 122.992 122.820 0.055 0.000 1.972 158 A HA -0.203 4.068 4.320 -0.082 0.000 0.219 158 A C 2.035 179.552 177.584 -0.111 0.000 1.169 158 A CA 1.826 53.834 52.037 -0.050 0.000 0.635 158 A CB -0.842 18.205 19.000 0.078 0.000 0.810 158 A HN 0.490 nan 8.150 nan 0.000 0.446 159 N N -0.016 118.655 118.700 -0.048 0.000 2.058 159 N HA -0.134 4.557 4.740 -0.082 0.000 0.191 159 N C 1.999 177.443 175.510 -0.109 0.000 1.037 159 N CA 2.262 55.280 53.050 -0.053 0.000 0.848 159 N CB -0.909 37.572 38.487 -0.009 0.000 1.021 159 N HN 0.659 nan 8.380 nan 0.000 0.422 160 T N -2.380 112.082 114.554 -0.154 0.000 3.077 160 T HA -0.066 4.235 4.350 -0.082 0.000 0.269 160 T C 1.483 176.007 174.700 -0.293 0.000 1.146 160 T CA 0.592 62.561 62.100 -0.219 0.000 1.091 160 T CB -0.437 68.279 68.868 -0.254 0.000 0.892 160 T HN 0.126 nan 8.240 nan 0.000 0.533 161 F N 1.074 120.760 119.950 -0.441 0.000 2.731 161 F HA 0.453 4.934 4.527 -0.078 0.000 0.298 161 F C 1.780 177.392 175.800 -0.314 0.000 1.106 161 F CA 0.213 57.941 58.000 -0.452 0.000 1.329 161 F CB 0.400 39.068 39.000 -0.554 0.000 1.100 161 F HN 0.377 nan 8.300 nan 0.000 0.592 162 G N 1.329 110.042 108.800 -0.144 0.000 2.132 162 G HA2 -0.263 3.647 3.960 -0.082 0.000 0.234 162 G HA3 -0.263 3.647 3.960 -0.082 0.000 0.234 162 G C -0.080 174.726 174.900 -0.156 0.000 0.989 162 G CA 0.039 45.055 45.100 -0.140 0.000 0.676 162 G HN 0.236 nan 8.290 nan 0.000 0.522 163 L N 1.138 122.198 121.223 -0.271 0.000 2.262 163 L HA 0.462 4.752 4.340 -0.082 0.000 0.288 163 L C 0.649 177.227 176.870 -0.488 0.000 1.035 163 L CA -0.509 53.969 54.840 -0.604 0.000 0.820 163 L CB 1.183 42.498 42.059 -1.240 0.000 1.204 163 L HN 0.218 nan 8.230 nan 0.000 0.424 164 Q N 1.657 121.373 119.800 -0.139 0.000 2.226 164 Q HA 0.244 4.535 4.340 -0.082 0.000 0.256 164 Q C 1.016 177.204 176.000 0.314 0.000 0.962 164 Q CA -0.750 55.104 55.803 0.085 0.000 0.887 164 Q CB 2.743 31.508 28.738 0.045 0.000 1.282 164 Q HN 0.429 nan 8.270 nan 0.000 0.449 165 V N 1.883 121.951 119.914 0.255 0.000 2.370 165 V HA -0.326 3.744 4.120 -0.082 0.000 0.252 165 V C 0.919 177.102 176.094 0.148 0.000 1.068 165 V CA 2.463 64.890 62.300 0.211 0.000 1.061 165 V CB -0.611 31.282 31.823 0.115 0.000 0.656 165 V HN 0.808 nan 8.190 nan 0.000 0.455 166 D N -0.570 119.903 120.400 0.122 0.000 2.218 166 D HA -0.184 4.407 4.640 -0.082 0.000 0.204 166 D C 2.003 178.366 176.300 0.104 0.000 0.976 166 D CA 0.744 54.796 54.000 0.087 0.000 0.853 166 D CB -0.200 40.639 40.800 0.064 0.000 0.939 166 D HN 0.428 nan 8.370 nan 0.000 0.481 167 Q N -0.131 119.777 119.800 0.179 0.000 2.319 167 Q HA 0.132 4.423 4.340 -0.082 0.000 0.202 167 Q C 0.071 176.204 176.000 0.222 0.000 0.896 167 Q CA 0.013 55.941 55.803 0.208 0.000 0.942 167 Q CB 0.304 29.187 28.738 0.241 0.000 1.083 167 Q HN 0.316 nan 8.270 nan 0.000 0.510 168 Q N 0.936 120.798 119.800 0.103 0.000 2.361 168 Q HA -0.004 4.287 4.340 -0.082 0.000 0.276 168 Q C -0.615 175.316 176.000 -0.114 0.000 1.022 168 Q CA 0.405 56.065 55.803 -0.239 0.000 0.898 168 Q CB 0.589 29.117 28.738 -0.350 0.000 1.246 168 Q HN -0.099 nan 8.270 nan 0.000 0.410 169 E N 5.041 125.152 120.200 -0.150 0.000 2.331 169 E HA 0.242 4.543 4.350 -0.082 0.000 0.243 169 E C -2.219 174.308 176.600 -0.123 0.000 0.925 169 E CA -2.124 54.248 56.400 -0.046 0.000 0.760 169 E CB 1.140 30.913 29.700 0.121 0.000 1.254 169 E HN 0.350 nan 8.360 nan 0.000 0.419 170 P HA -0.023 nan 4.420 nan 0.000 0.229 170 P C -0.121 177.111 177.300 -0.113 0.000 1.160 170 P CA 0.261 63.292 63.100 -0.115 0.000 0.777 170 P CB 0.424 32.074 31.700 -0.083 0.000 0.814 171 R N 1.008 121.443 120.500 -0.108 0.000 2.539 171 R HA 0.267 4.558 4.340 -0.082 0.000 0.275 171 R C 1.039 177.220 176.300 -0.197 0.000 1.077 171 R CA -0.190 55.841 56.100 -0.114 0.000 1.097 171 R CB 0.445 30.696 30.300 -0.080 0.000 1.018 171 R HN 0.161 nan 8.270 nan 0.000 0.483 172 S N 1.360 116.959 115.700 -0.169 0.000 2.589 172 S HA -0.001 4.420 4.470 -0.082 0.000 0.265 172 S C 1.007 175.472 174.600 -0.225 0.000 1.342 172 S CA -0.413 57.654 58.200 -0.221 0.000 1.005 172 S CB 0.342 63.499 63.200 -0.071 0.000 0.909 172 S HN 0.605 nan 8.310 nan 0.000 0.555 173 Y N 1.315 121.568 120.300 -0.079 0.000 2.207 173 Y HA -0.193 4.338 4.550 -0.032 0.000 0.287 173 Y C 2.884 178.754 175.900 -0.050 0.000 1.156 173 Y CA 1.591 59.635 58.100 -0.093 0.000 1.182 173 Y CB -0.358 38.070 38.460 -0.054 0.000 0.979 173 Y HN 0.740 nan 8.280 nan 0.000 0.521 174 R N 0.649 121.211 120.500 0.103 0.000 2.096 174 R HA -0.193 4.098 4.340 -0.082 0.000 0.235 174 R C 1.809 178.065 176.300 -0.072 0.000 1.127 174 R CA 1.776 57.863 56.100 -0.023 0.000 0.968 174 R CB -0.714 29.523 30.300 -0.106 0.000 0.861 174 R HN 0.389 nan 8.270 nan 0.000 0.440 175 Q N 1.060 120.828 119.800 -0.052 0.000 2.050 175 Q HA -0.051 4.240 4.340 -0.082 0.000 0.202 175 Q C 2.319 178.270 176.000 -0.082 0.000 0.980 175 Q CA 1.658 57.417 55.803 -0.073 0.000 0.840 175 Q CB -0.165 28.537 28.738 -0.059 0.000 0.898 175 Q HN 0.366 nan 8.270 nan 0.000 0.424 176 L N 0.142 121.334 121.223 -0.051 0.000 2.187 176 L HA -0.192 4.099 4.340 -0.082 0.000 0.213 176 L C 1.915 178.745 176.870 -0.067 0.000 1.100 176 L CA 0.898 55.721 54.840 -0.027 0.000 0.765 176 L CB -0.150 41.928 42.059 0.032 0.000 0.904 176 L HN 0.247 nan 8.230 nan 0.000 0.437 177 L N -1.130 120.023 121.223 -0.117 0.000 2.616 177 L HA 0.241 4.532 4.340 -0.082 0.000 0.229 177 L C 1.201 177.722 176.870 -0.583 0.000 1.110 177 L CA 0.360 55.055 54.840 -0.242 0.000 0.884 177 L CB 0.166 42.178 42.059 -0.078 0.000 1.115 177 L HN 0.396 nan 8.230 nan 0.000 0.481 178 G N 0.047 108.577 108.800 -0.451 0.000 2.171 178 G HA2 -0.274 3.637 3.960 -0.082 0.000 0.238 178 G HA3 -0.274 3.637 3.960 -0.082 0.000 0.238 178 G C -0.170 174.347 174.900 -0.637 0.000 1.039 178 G CA -0.208 44.601 45.100 -0.486 0.000 0.759 178 G HN 0.106 nan 8.290 nan 0.000 0.501 179 F N 0.000 119.690 119.950 -0.433 0.000 2.286 179 F HA 0.000 4.474 4.527 -0.089 0.000 0.279 179 F CA 0.000 57.536 58.000 -0.774 0.000 1.383 179 F CB 0.000 38.016 39.000 -1.641 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574