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 1m9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVPSIVLNDG NSIPQLGYGV YKVPPADTQR AVEEALEVGY RHIDTAAIYG DATA SEQUENCE NEEGVGAAIA ASGIARDDLF ITTKLWNDRH DGDEPAAAIA ESLAKLALDQ DATA SEQUENCE VDLYLVHWPT PAADNYVHAW EKMIELRAAG LTRSIGVSNH LVPHLERIVA DATA SEQUENCE ATGVVPAVNQ IELHPAYQQR EITDWAAAHD VKIESWGPLG QGKYDLFGAE DATA SEQUENCE PVTAAAAAHG KTPAQAVLRW HLQKGFVVFP GSVRREHLEE NLDVFDFDLT DATA SEQUENCE DTEIAAIDAM DPGDGSGRVS GHPDEVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.514 174.700 -0.311 0.000 1.109 2 T CA 0.000 62.022 62.100 -0.129 0.000 1.349 2 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 3 V N 5.093 124.784 119.914 -0.371 0.000 2.378 3 V HA 0.517 4.639 4.120 0.005 0.000 0.288 3 V C -1.882 173.900 176.094 -0.520 0.000 1.016 3 V CA -1.682 60.212 62.300 -0.676 0.000 0.840 3 V CB 1.341 32.950 31.823 -0.356 0.000 0.994 3 V HN 0.719 nan 8.190 nan 0.000 0.431 4 P HA 0.303 nan 4.420 nan 0.000 0.272 4 P C -0.320 176.875 177.300 -0.176 0.000 1.230 4 P CA -0.068 62.840 63.100 -0.319 0.000 0.788 4 P CB 0.827 32.376 31.700 -0.252 0.000 0.949 5 S N 0.054 115.701 115.700 -0.089 0.000 2.664 5 S HA 0.727 5.199 4.470 0.005 0.000 0.304 5 S C 0.241 174.827 174.600 -0.024 0.000 1.099 5 S CA -0.721 57.452 58.200 -0.045 0.000 1.003 5 S CB 0.657 63.839 63.200 -0.029 0.000 1.092 5 S HN 0.495 nan 8.310 nan 0.000 0.525 6 I N -1.333 119.228 120.570 -0.015 0.000 2.740 6 I HA 0.781 4.954 4.170 0.005 0.000 0.303 6 I C -1.104 175.014 176.117 0.002 0.000 1.044 6 I CA -1.136 60.163 61.300 -0.000 0.000 1.064 6 I CB 1.611 39.621 38.000 0.016 0.000 1.249 6 I HN 0.225 nan 8.210 nan 0.000 0.433 7 V N 5.425 125.346 119.914 0.012 0.000 2.439 7 V HA 0.391 4.513 4.120 0.005 0.000 0.282 7 V C 0.447 176.561 176.094 0.033 0.000 1.039 7 V CA -0.539 61.775 62.300 0.024 0.000 0.913 7 V CB 1.207 33.042 31.823 0.020 0.000 0.983 7 V HN 0.558 nan 8.190 nan 0.000 0.460 8 L N 3.773 125.025 121.223 0.049 0.000 2.456 8 L HA 0.311 4.654 4.340 0.005 0.000 0.257 8 L C 1.648 178.551 176.870 0.056 0.000 1.162 8 L CA -0.618 54.260 54.840 0.062 0.000 0.808 8 L CB 0.483 42.595 42.059 0.089 0.000 1.136 8 L HN 0.826 nan 8.230 nan 0.000 0.466 9 N N 0.537 119.274 118.700 0.061 0.000 2.443 9 N HA -0.212 4.530 4.740 0.005 0.000 0.184 9 N C 0.695 176.238 175.510 0.056 0.000 1.037 9 N CA 1.298 54.380 53.050 0.054 0.000 0.896 9 N CB -0.561 37.963 38.487 0.063 0.000 0.959 9 N HN 0.724 nan 8.380 nan 0.000 0.442 10 D N -2.389 118.050 120.400 0.065 0.000 2.369 10 D HA 0.196 4.839 4.640 0.005 0.000 0.211 10 D C 1.255 177.584 176.300 0.048 0.000 1.077 10 D CA 0.296 54.331 54.000 0.059 0.000 0.842 10 D CB -0.299 40.542 40.800 0.069 0.000 0.947 10 D HN 0.308 nan 8.370 nan 0.000 0.509 11 G N 0.115 108.944 108.800 0.047 0.000 2.225 11 G HA2 -0.293 3.669 3.960 0.005 0.000 0.254 11 G HA3 -0.293 3.669 3.960 0.005 0.000 0.254 11 G C 0.185 175.115 174.900 0.050 0.000 0.988 11 G CA -0.021 45.103 45.100 0.040 0.000 0.625 11 G HN 0.417 nan 8.290 nan 0.000 0.527 12 N N 1.016 119.758 118.700 0.069 0.000 2.503 12 N HA 0.536 5.279 4.740 0.005 0.000 0.267 12 N C 0.513 176.091 175.510 0.113 0.000 1.214 12 N CA 0.678 53.786 53.050 0.096 0.000 0.959 12 N CB 1.427 39.985 38.487 0.119 0.000 1.142 12 N HN 0.714 nan 8.380 nan 0.000 0.455 13 S N 0.372 116.151 115.700 0.132 0.000 2.638 13 S HA 0.728 5.200 4.470 0.005 0.000 0.298 13 S C -0.162 174.498 174.600 0.099 0.000 1.111 13 S CA -0.857 57.398 58.200 0.091 0.000 1.027 13 S CB 1.422 64.654 63.200 0.054 0.000 1.064 13 S HN 0.552 nan 8.310 nan 0.000 0.525 14 I N 1.247 121.754 120.570 -0.105 0.000 2.619 14 I HA 0.473 4.646 4.170 0.005 0.000 0.292 14 I C -2.912 173.056 176.117 -0.248 0.000 1.100 14 I CA -2.962 58.038 61.300 -0.500 0.000 1.043 14 I CB 2.627 40.164 38.000 -0.773 0.000 1.239 14 I HN 0.462 nan 8.210 nan 0.000 0.420 15 P HA 0.095 nan 4.420 nan 0.000 0.271 15 P C -0.212 177.164 177.300 0.128 0.000 1.226 15 P CA 0.128 63.237 63.100 0.015 0.000 0.765 15 P CB 0.744 32.512 31.700 0.114 0.000 0.835 16 Q N 2.032 121.888 119.800 0.094 0.000 2.291 16 Q HA -0.077 4.266 4.340 0.005 0.000 0.206 16 Q C 0.177 176.325 176.000 0.245 0.000 0.976 16 Q CA 0.960 56.863 55.803 0.167 0.000 0.875 16 Q CB 0.010 28.843 28.738 0.157 0.000 0.927 16 Q HN 0.360 nan 8.270 nan 0.000 0.450 17 L N -0.523 120.859 121.223 0.265 0.000 2.386 17 L HA 0.667 5.010 4.340 0.005 0.000 0.271 17 L C -0.481 176.533 176.870 0.240 0.000 0.993 17 L CA -0.354 54.654 54.840 0.280 0.000 0.819 17 L CB 2.010 44.303 42.059 0.388 0.000 1.294 17 L HN -0.023 nan 8.230 nan 0.000 0.414 18 G N 1.941 110.853 108.800 0.185 0.000 2.921 18 G HA2 0.351 4.314 3.960 0.005 0.000 0.291 18 G HA3 0.351 4.314 3.960 0.005 0.000 0.291 18 G C -2.330 172.802 174.900 0.387 0.000 1.370 18 G CA -0.469 44.713 45.100 0.138 0.000 0.847 18 G HN 0.433 nan 8.290 nan 0.000 0.532 19 Y N 0.761 121.153 120.300 0.153 0.000 2.356 19 Y HA 0.598 5.151 4.550 0.005 0.000 0.334 19 Y C 0.435 176.387 175.900 0.087 0.000 0.958 19 Y CA -0.864 57.240 58.100 0.007 0.000 1.196 19 Y CB 1.262 39.562 38.460 -0.266 0.000 1.137 19 Y HN 0.643 nan 8.280 nan 0.000 0.485 20 G N 3.745 112.406 108.800 -0.231 0.000 2.338 20 G HA2 0.432 4.394 3.960 0.005 0.000 0.298 20 G HA3 0.432 4.394 3.960 0.005 0.000 0.298 20 G C 0.004 174.653 174.900 -0.418 0.000 1.140 20 G CA -0.418 44.613 45.100 -0.115 0.000 0.860 20 G HN 0.920 nan 8.290 nan 0.000 0.470 21 V N 0.963 120.765 119.914 -0.188 0.000 3.177 21 V HA 0.281 4.403 4.120 0.005 0.000 0.342 21 V C 0.337 176.297 176.094 -0.224 0.000 1.379 21 V CA -0.954 61.221 62.300 -0.208 0.000 1.191 21 V CB -1.482 30.325 31.823 -0.025 0.000 1.167 21 V HN 0.576 nan 8.190 nan 0.000 0.471 22 Y N 2.687 122.690 120.300 -0.495 0.000 2.497 22 Y HA 0.350 4.902 4.550 0.004 0.000 0.334 22 Y C 1.262 176.865 175.900 -0.496 0.000 1.199 22 Y CA -0.062 57.461 58.100 -0.962 0.000 1.425 22 Y CB 0.631 38.616 38.460 -0.792 0.000 1.291 22 Y HN 0.375 nan 8.280 nan 0.000 0.562 23 K N 1.163 120.825 120.400 -1.229 0.000 3.610 23 K HA -0.158 4.165 4.320 0.005 0.000 0.283 23 K C -0.406 175.948 176.600 -0.411 0.000 1.210 23 K CA 1.028 56.778 56.287 -0.895 0.000 1.026 23 K CB -2.400 29.554 32.500 -0.910 0.000 1.295 23 K HN 0.410 nan 8.250 nan 0.000 0.468 24 V N 3.903 123.638 119.914 -0.298 0.000 2.470 24 V HA 0.125 4.248 4.120 0.005 0.000 0.276 24 V C -1.866 174.173 176.094 -0.092 0.000 1.040 24 V CA -1.094 61.121 62.300 -0.141 0.000 1.008 24 V CB 0.637 32.421 31.823 -0.065 0.000 0.990 24 V HN -0.024 nan 8.190 nan 0.000 0.477 25 P HA 0.128 nan 4.420 nan 0.000 0.265 25 P C -2.039 175.254 177.300 -0.011 0.000 1.193 25 P CA -1.320 61.755 63.100 -0.041 0.000 0.765 25 P CB 0.140 31.820 31.700 -0.033 0.000 0.823 26 P HA -0.233 nan 4.420 nan 0.000 0.216 26 P C 1.185 178.496 177.300 0.018 0.000 1.157 26 P CA 2.039 65.150 63.100 0.018 0.000 0.880 26 P CB -0.452 31.260 31.700 0.019 0.000 0.791 27 A N -0.879 121.946 122.820 0.009 0.000 2.216 27 A HA -0.131 4.192 4.320 0.005 0.000 0.214 27 A C 1.376 178.967 177.584 0.012 0.000 1.160 27 A CA 1.575 53.617 52.037 0.010 0.000 0.725 27 A CB -0.822 18.180 19.000 0.004 0.000 0.784 27 A HN 0.116 nan 8.150 nan 0.000 0.472 28 D N -2.267 118.140 120.400 0.013 0.000 2.474 28 D HA 0.050 4.693 4.640 0.005 0.000 0.213 28 D C 1.447 177.767 176.300 0.033 0.000 1.120 28 D CA 0.698 54.708 54.000 0.017 0.000 0.836 28 D CB -0.136 40.669 40.800 0.009 0.000 1.019 28 D HN 0.244 nan 8.370 nan 0.000 0.507 29 T N 0.920 115.498 114.554 0.040 0.000 2.759 29 T HA -0.211 4.142 4.350 0.005 0.000 0.269 29 T C 1.838 176.582 174.700 0.074 0.000 1.042 29 T CA 1.258 63.398 62.100 0.067 0.000 1.140 29 T CB 0.007 68.917 68.868 0.070 0.000 0.864 29 T HN 0.206 nan 8.240 nan 0.000 0.455 30 Q N 0.823 120.655 119.800 0.053 0.000 2.061 30 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 30 Q C 2.763 178.785 176.000 0.037 0.000 0.984 30 Q CA 2.004 57.835 55.803 0.046 0.000 0.846 30 Q CB -0.204 28.555 28.738 0.035 0.000 0.902 30 Q HN 0.561 nan 8.270 nan 0.000 0.421 31 R N 0.394 120.911 120.500 0.029 0.000 2.070 31 R HA -0.055 4.288 4.340 0.005 0.000 0.233 31 R C 2.329 178.633 176.300 0.007 0.000 1.137 31 R CA 1.833 57.942 56.100 0.016 0.000 0.945 31 R CB -1.841 28.465 30.300 0.011 0.000 0.845 31 R HN 0.571 nan 8.270 nan 0.000 0.430 32 A N 0.431 123.269 122.820 0.030 0.000 1.884 32 A HA -0.104 4.219 4.320 0.005 0.000 0.219 32 A C 2.601 180.159 177.584 -0.043 0.000 1.197 32 A CA 2.151 54.209 52.037 0.034 0.000 0.637 32 A CB -0.766 18.329 19.000 0.158 0.000 0.827 32 A HN 0.415 nan 8.150 nan 0.000 0.450 33 V N -0.189 119.757 119.914 0.054 0.000 2.427 33 V HA -0.241 3.882 4.120 0.005 0.000 0.248 33 V C 2.346 178.426 176.094 -0.024 0.000 1.051 33 V CA 2.200 64.520 62.300 0.034 0.000 1.048 33 V CB -0.879 31.019 31.823 0.125 0.000 0.666 33 V HN 0.642 nan 8.190 nan 0.000 0.456 34 E N -0.132 120.065 120.200 -0.005 0.000 2.153 34 E HA -0.268 4.085 4.350 0.005 0.000 0.194 34 E C 2.237 178.822 176.600 -0.025 0.000 0.988 34 E CA 1.391 57.790 56.400 -0.001 0.000 0.811 34 E CB -0.040 29.665 29.700 0.008 0.000 0.746 34 E HN 0.713 nan 8.360 nan 0.000 0.466 35 E N 0.432 120.593 120.200 -0.065 0.000 2.072 35 E HA -0.144 4.209 4.350 0.005 0.000 0.190 35 E C 2.001 178.536 176.600 -0.108 0.000 0.982 35 E CA 0.879 57.233 56.400 -0.078 0.000 0.803 35 E CB -0.021 29.624 29.700 -0.092 0.000 0.755 35 E HN 0.217 nan 8.360 nan 0.000 0.453 36 A N 1.242 123.899 122.820 -0.272 0.000 1.877 36 A HA -0.155 4.168 4.320 0.005 0.000 0.216 36 A C 2.218 179.851 177.584 0.082 0.000 1.186 36 A CA 1.113 52.966 52.037 -0.306 0.000 0.620 36 A CB -0.761 17.675 19.000 -0.940 0.000 0.822 36 A HN 0.329 nan 8.150 nan 0.000 0.443 37 L N -0.749 120.492 121.223 0.031 0.000 2.013 37 L HA -0.262 4.080 4.340 0.005 0.000 0.212 37 L C 2.765 179.684 176.870 0.082 0.000 1.073 37 L CA 2.173 57.066 54.840 0.089 0.000 0.753 37 L CB -0.573 41.523 42.059 0.062 0.000 0.890 37 L HN 0.640 nan 8.230 nan 0.000 0.432 38 E N -0.012 120.218 120.200 0.050 0.000 2.077 38 E HA -0.194 4.158 4.350 0.005 0.000 0.193 38 E C 2.175 178.811 176.600 0.061 0.000 0.989 38 E CA 1.288 57.714 56.400 0.044 0.000 0.800 38 E CB 0.140 29.854 29.700 0.024 0.000 0.746 38 E HN 0.270 nan 8.360 nan 0.000 0.452 39 V N -0.205 119.766 119.914 0.095 0.000 2.720 39 V HA -0.116 4.007 4.120 0.005 0.000 0.256 39 V C 1.700 177.838 176.094 0.072 0.000 1.082 39 V CA 1.614 63.984 62.300 0.117 0.000 1.101 39 V CB 0.013 31.962 31.823 0.210 0.000 0.693 39 V HN 0.661 nan 8.190 nan 0.000 0.479 40 G N -2.573 106.280 108.800 0.088 0.000 2.227 40 G HA2 -0.193 3.770 3.960 0.005 0.000 0.168 40 G HA3 -0.193 3.770 3.960 0.005 0.000 0.168 40 G C -0.099 174.811 174.900 0.018 0.000 1.006 40 G CA -0.391 44.722 45.100 0.022 0.000 0.684 40 G HN 0.382 nan 8.290 nan 0.000 0.489 41 Y N 0.755 121.087 120.300 0.054 0.000 2.497 41 Y HA 0.523 5.076 4.550 0.005 0.000 0.334 41 Y C 1.764 177.733 175.900 0.115 0.000 1.199 41 Y CA 0.294 58.453 58.100 0.097 0.000 1.425 41 Y CB 0.701 39.214 38.460 0.089 0.000 1.291 41 Y HN -0.003 nan 8.280 nan 0.000 0.562 42 R N 0.222 120.899 120.500 0.295 0.000 2.513 42 R HA 0.032 4.375 4.340 0.005 0.000 0.245 42 R C -0.513 175.992 176.300 0.342 0.000 0.908 42 R CA -0.029 56.221 56.100 0.251 0.000 1.023 42 R CB 0.008 30.411 30.300 0.171 0.000 1.338 42 R HN 0.759 nan 8.270 nan 0.000 0.575 43 H N 1.443 120.675 119.070 0.271 0.000 2.556 43 H HA 0.334 4.892 4.556 0.004 0.000 0.310 43 H C -0.682 174.825 175.328 0.299 0.000 1.057 43 H CA -0.568 55.653 56.048 0.288 0.000 1.264 43 H CB 0.638 30.517 29.762 0.195 0.000 1.404 43 H HN -0.211 nan 8.280 nan 0.000 0.462 44 I N 5.226 126.136 120.570 0.567 0.000 2.354 44 I HA 0.116 4.288 4.170 0.005 0.000 0.292 44 I C 0.045 176.367 176.117 0.343 0.000 0.989 44 I CA -0.558 60.975 61.300 0.389 0.000 1.188 44 I CB 1.334 39.503 38.000 0.281 0.000 1.342 44 I HN 0.758 nan 8.210 nan 0.000 0.457 45 D N 4.865 125.374 120.400 0.181 0.000 2.414 45 D HA 0.316 4.959 4.640 0.005 0.000 0.232 45 D C -0.553 175.827 176.300 0.132 0.000 1.070 45 D CA 0.115 54.147 54.000 0.053 0.000 0.839 45 D CB 1.827 42.443 40.800 -0.306 0.000 1.079 45 D HN 0.598 nan 8.370 nan 0.000 0.521 46 T N 1.336 115.966 114.554 0.126 0.000 2.676 46 T HA 0.845 5.197 4.350 0.005 0.000 0.269 46 T C -1.610 173.020 174.700 -0.115 0.000 0.952 46 T CA -0.347 61.868 62.100 0.191 0.000 1.040 46 T CB 1.500 70.476 68.868 0.181 0.000 1.352 46 T HN 0.503 nan 8.240 nan 0.000 0.554 47 A N -0.445 122.191 122.820 -0.308 0.000 2.594 47 A HA 0.739 5.062 4.320 0.005 0.000 0.296 47 A C 0.715 178.137 177.584 -0.270 0.000 1.056 47 A CA 0.133 51.846 52.037 -0.540 0.000 0.693 47 A CB 0.344 18.578 19.000 -1.277 0.000 1.278 47 A HN 1.204 nan 8.150 nan 0.000 0.408 48 A N 0.885 123.656 122.820 -0.082 0.000 1.908 48 A HA -0.036 4.287 4.320 0.005 0.000 0.218 48 A C 1.803 179.335 177.584 -0.086 0.000 1.181 48 A CA 2.170 54.204 52.037 -0.004 0.000 0.627 48 A CB -0.597 18.465 19.000 0.103 0.000 0.818 48 A HN 1.598 nan 8.150 nan 0.000 0.445 49 I N -1.187 119.262 120.570 -0.201 0.000 2.454 49 I HA -0.207 3.966 4.170 0.005 0.000 0.254 49 I C 1.792 177.843 176.117 -0.111 0.000 1.156 49 I CA 1.105 62.147 61.300 -0.430 0.000 1.433 49 I CB -0.372 36.950 38.000 -1.130 0.000 1.082 49 I HN 0.429 nan 8.210 nan 0.000 0.432 50 Y N 1.355 121.629 120.300 -0.043 0.000 2.483 50 Y HA 0.145 4.697 4.550 0.004 0.000 0.291 50 Y C 2.219 178.112 175.900 -0.012 0.000 1.143 50 Y CA 0.163 58.275 58.100 0.020 0.000 1.289 50 Y CB -1.589 36.929 38.460 0.096 0.000 0.983 50 Y HN 0.300 nan 8.280 nan 0.000 0.556 51 G N 1.336 110.200 108.800 0.106 0.000 2.258 51 G HA2 -0.372 3.591 3.960 0.005 0.000 0.274 51 G HA3 -0.372 3.591 3.960 0.005 0.000 0.274 51 G C 0.356 175.298 174.900 0.071 0.000 1.021 51 G CA 0.736 45.867 45.100 0.053 0.000 0.798 51 G HN 0.580 nan 8.290 nan 0.000 0.507 52 N N -1.164 117.603 118.700 0.111 0.000 2.305 52 N HA 0.183 4.925 4.740 0.005 0.000 0.248 52 N C 0.893 176.462 175.510 0.098 0.000 1.290 52 N CA 0.382 53.491 53.050 0.098 0.000 0.873 52 N CB 0.187 38.735 38.487 0.102 0.000 1.261 52 N HN 0.396 nan 8.380 nan 0.000 0.504 53 E N 1.002 121.253 120.200 0.085 0.000 2.110 53 E HA -0.135 4.218 4.350 0.005 0.000 0.193 53 E C 1.041 177.676 176.600 0.059 0.000 0.988 53 E CA 1.158 57.602 56.400 0.073 0.000 0.804 53 E CB 0.068 29.802 29.700 0.058 0.000 0.745 53 E HN 0.514 nan 8.360 nan 0.000 0.458 54 E N 0.048 120.277 120.200 0.049 0.000 2.058 54 E HA -0.178 4.175 4.350 0.005 0.000 0.194 54 E C 2.270 178.896 176.600 0.043 0.000 0.997 54 E CA 1.006 57.429 56.400 0.039 0.000 0.801 54 E CB -0.265 29.454 29.700 0.032 0.000 0.746 54 E HN 0.354 nan 8.360 nan 0.000 0.450 55 G N 0.991 109.821 108.800 0.050 0.000 2.440 55 G HA2 -0.254 3.709 3.960 0.005 0.000 0.218 55 G HA3 -0.254 3.709 3.960 0.005 0.000 0.218 55 G C 1.756 176.694 174.900 0.064 0.000 1.154 55 G CA 0.911 46.043 45.100 0.053 0.000 0.767 55 G HN 0.128 nan 8.290 nan 0.000 0.552 56 V N 1.561 121.522 119.914 0.079 0.000 2.287 56 V HA -0.098 4.024 4.120 0.005 0.000 0.248 56 V C 3.156 179.293 176.094 0.071 0.000 1.053 56 V CA 2.140 64.495 62.300 0.091 0.000 1.027 56 V CB -1.135 30.751 31.823 0.106 0.000 0.646 56 V HN 0.447 nan 8.190 nan 0.000 0.447 57 G N -0.534 108.299 108.800 0.056 0.000 2.418 57 G HA2 -0.216 3.747 3.960 0.005 0.000 0.217 57 G HA3 -0.216 3.747 3.960 0.005 0.000 0.217 57 G C 1.772 176.694 174.900 0.036 0.000 1.158 57 G CA 1.086 46.210 45.100 0.041 0.000 0.771 57 G HN 0.620 nan 8.290 nan 0.000 0.545 58 A N 1.140 123.982 122.820 0.037 0.000 1.902 58 A HA 0.260 4.583 4.320 0.005 0.000 0.217 58 A C 2.816 180.420 177.584 0.034 0.000 1.181 58 A CA 2.277 54.332 52.037 0.031 0.000 0.623 58 A CB -0.770 18.247 19.000 0.029 0.000 0.818 58 A HN 0.788 nan 8.150 nan 0.000 0.443 59 A N -0.033 122.813 122.820 0.043 0.000 1.902 59 A HA -0.071 4.251 4.320 0.005 0.000 0.217 59 A C 2.127 179.738 177.584 0.045 0.000 1.181 59 A CA 1.485 53.548 52.037 0.045 0.000 0.623 59 A CB -0.599 18.436 19.000 0.057 0.000 0.818 59 A HN 0.498 nan 8.150 nan 0.000 0.443 60 I N -0.208 120.392 120.570 0.050 0.000 2.099 60 I HA -0.314 3.858 4.170 0.005 0.000 0.239 60 I C 3.027 179.165 176.117 0.034 0.000 1.066 60 I CA 1.229 62.557 61.300 0.048 0.000 1.324 60 I CB -0.458 37.570 38.000 0.047 0.000 1.037 60 I HN 0.360 nan 8.210 nan 0.000 0.401 61 A N 0.727 123.564 122.820 0.028 0.000 1.917 61 A HA -0.234 4.088 4.320 0.005 0.000 0.219 61 A C 2.520 180.116 177.584 0.020 0.000 1.182 61 A CA 2.115 54.165 52.037 0.021 0.000 0.633 61 A CB -0.926 18.084 19.000 0.017 0.000 0.819 61 A HN 0.483 nan 8.150 nan 0.000 0.448 62 A N 0.184 123.018 122.820 0.023 0.000 1.933 62 A HA 0.079 4.402 4.320 0.005 0.000 0.218 62 A C 1.768 179.365 177.584 0.021 0.000 1.175 62 A CA 1.374 53.423 52.037 0.021 0.000 0.628 62 A CB -1.091 17.922 19.000 0.021 0.000 0.814 62 A HN 1.046 nan 8.150 nan 0.000 0.444 63 S N -0.910 114.806 115.700 0.027 0.000 2.576 63 S HA 0.405 4.878 4.470 0.005 0.000 0.276 63 S C 1.164 175.779 174.600 0.025 0.000 1.339 63 S CA -0.073 58.144 58.200 0.028 0.000 1.039 63 S CB 1.350 64.573 63.200 0.038 0.000 0.902 63 S HN 0.597 nan 8.310 nan 0.000 0.516 64 G N 1.824 110.637 108.800 0.023 0.000 2.572 64 G HA2 0.100 4.063 3.960 0.005 0.000 0.216 64 G HA3 0.100 4.063 3.960 0.005 0.000 0.216 64 G C 0.572 175.485 174.900 0.021 0.000 1.133 64 G CA -0.380 44.732 45.100 0.019 0.000 0.791 64 G HN 0.842 nan 8.290 nan 0.000 0.538 65 I N 1.582 122.168 120.570 0.027 0.000 3.248 65 I HA -0.111 4.061 4.170 0.005 0.000 0.344 65 I C 1.206 177.338 176.117 0.025 0.000 1.190 65 I CA -0.068 61.250 61.300 0.030 0.000 1.489 65 I CB 0.004 38.030 38.000 0.043 0.000 1.285 65 I HN 0.149 nan 8.210 nan 0.000 0.516 66 A N 5.888 128.721 122.820 0.023 0.000 2.477 66 A HA 0.167 4.490 4.320 0.005 0.000 0.246 66 A C 1.403 178.997 177.584 0.017 0.000 1.078 66 A CA -0.395 51.652 52.037 0.016 0.000 0.770 66 A CB 0.488 19.497 19.000 0.014 0.000 1.011 66 A HN 0.846 nan 8.150 nan 0.000 0.494 67 R N 1.441 121.946 120.500 0.008 0.000 2.103 67 R HA -0.166 4.177 4.340 0.005 0.000 0.242 67 R C 0.805 177.104 176.300 -0.002 0.000 1.142 67 R CA 2.554 58.654 56.100 0.000 0.000 0.960 67 R CB -0.440 29.852 30.300 -0.013 0.000 0.858 67 R HN 0.824 nan 8.270 nan 0.000 0.439 68 D N 0.194 120.593 120.400 -0.000 0.000 2.309 68 D HA -0.106 4.536 4.640 0.005 0.000 0.212 68 D C 0.654 176.969 176.300 0.024 0.000 0.968 68 D CA 1.073 55.075 54.000 0.002 0.000 0.882 68 D CB -0.186 40.615 40.800 0.002 0.000 0.918 68 D HN 0.342 nan 8.370 nan 0.000 0.503 69 D N -0.306 120.114 120.400 0.033 0.000 2.349 69 D HA 0.074 4.717 4.640 0.005 0.000 0.215 69 D C 0.603 176.952 176.300 0.080 0.000 1.016 69 D CA 0.139 54.169 54.000 0.051 0.000 0.870 69 D CB 0.657 41.483 40.800 0.043 0.000 0.917 69 D HN 0.226 nan 8.370 nan 0.000 0.524 70 L N -0.148 121.120 121.223 0.075 0.000 2.334 70 L HA 0.421 4.764 4.340 0.005 0.000 0.272 70 L C -0.710 176.231 176.870 0.118 0.000 1.020 70 L CA -1.011 53.896 54.840 0.111 0.000 0.812 70 L CB 1.771 43.879 42.059 0.083 0.000 1.264 70 L HN -0.231 nan 8.230 nan 0.000 0.439 71 F N 3.692 123.661 119.950 0.031 0.000 2.434 71 F HA 0.510 5.039 4.527 0.005 0.000 0.355 71 F C -0.590 175.193 175.800 -0.028 0.000 1.115 71 F CA -0.648 57.323 58.000 -0.049 0.000 1.010 71 F CB 0.834 39.729 39.000 -0.176 0.000 1.234 71 F HN 0.078 nan 8.300 nan 0.000 0.439 72 I N 4.939 125.440 120.570 -0.116 0.000 2.339 72 I HA 0.341 4.513 4.170 0.005 0.000 0.290 72 I C -0.177 175.916 176.117 -0.040 0.000 0.994 72 I CA -0.373 60.924 61.300 -0.004 0.000 1.191 72 I CB 1.338 39.322 38.000 -0.025 0.000 1.343 72 I HN 0.429 nan 8.210 nan 0.000 0.458 73 T N 4.397 119.013 114.554 0.104 0.000 2.812 73 T HA 0.493 4.846 4.350 0.005 0.000 0.282 73 T C 0.081 174.814 174.700 0.056 0.000 0.990 73 T CA -0.395 61.759 62.100 0.089 0.000 0.960 73 T CB 2.175 71.112 68.868 0.115 0.000 0.948 73 T HN 0.673 nan 8.240 nan 0.000 0.438 74 T N 2.475 117.079 114.554 0.083 0.000 2.916 74 T HA 0.681 5.033 4.350 0.005 0.000 0.292 74 T C -1.473 173.222 174.700 -0.009 0.000 1.064 74 T CA -0.829 61.316 62.100 0.076 0.000 1.011 74 T CB 1.011 69.952 68.868 0.122 0.000 1.152 74 T HN 0.538 nan 8.240 nan 0.000 0.510 75 K N 1.539 121.860 120.400 -0.132 0.000 2.435 75 K HA 0.577 4.900 4.320 0.005 0.000 0.251 75 K C -1.411 175.074 176.600 -0.192 0.000 0.954 75 K CA -1.056 55.012 56.287 -0.365 0.000 0.820 75 K CB 2.210 34.396 32.500 -0.523 0.000 1.292 75 K HN 0.372 nan 8.250 nan 0.000 0.436 76 L N 2.596 123.607 121.223 -0.353 0.000 2.278 76 L HA 0.243 4.586 4.340 0.005 0.000 0.287 76 L C -0.321 176.726 176.870 0.295 0.000 1.072 76 L CA -0.108 54.736 54.840 0.007 0.000 0.819 76 L CB 0.278 42.277 42.059 -0.099 0.000 1.176 76 L HN 0.630 nan 8.230 nan 0.000 0.435 77 W N 5.303 126.702 121.300 0.165 0.000 2.137 77 W HA -0.021 4.640 4.660 0.001 0.000 0.344 77 W C 0.751 177.358 176.519 0.147 0.000 1.286 77 W CA -0.561 56.879 57.345 0.158 0.000 1.240 77 W CB 0.792 30.304 29.460 0.086 0.000 1.141 77 W HN 0.721 nan 8.180 nan 0.000 0.579 78 N N 1.909 119.797 118.700 -1.353 0.000 2.192 78 N HA -0.244 4.499 4.740 0.005 0.000 0.188 78 N C 0.907 175.951 175.510 -0.776 0.000 1.013 78 N CA 2.022 54.381 53.050 -1.152 0.000 0.863 78 N CB -0.408 37.285 38.487 -1.322 0.000 0.990 78 N HN 0.433 nan 8.380 nan 0.000 0.430 79 D N -0.457 119.699 120.400 -0.405 0.000 2.328 79 D HA -0.020 4.623 4.640 0.005 0.000 0.226 79 D C 0.339 176.647 176.300 0.013 0.000 1.066 79 D CA 0.167 54.098 54.000 -0.115 0.000 0.861 79 D CB 0.085 40.919 40.800 0.057 0.000 0.912 79 D HN 0.035 nan 8.370 nan 0.000 0.521 80 R N -0.067 120.477 120.500 0.074 0.000 2.700 80 R HA 0.223 4.566 4.340 0.005 0.000 0.377 80 R C 0.572 177.039 176.300 0.280 0.000 1.130 80 R CA -0.331 55.877 56.100 0.180 0.000 1.055 80 R CB -0.938 29.494 30.300 0.218 0.000 1.387 80 R HN 0.458 nan 8.270 nan 0.000 0.580 81 H N 0.056 119.176 119.070 0.082 0.000 2.482 81 H HA 0.074 4.633 4.556 0.005 0.000 0.286 81 H C -0.114 175.339 175.328 0.209 0.000 1.017 81 H CA 0.103 56.229 56.048 0.129 0.000 1.322 81 H CB 0.705 30.527 29.762 0.100 0.000 1.426 81 H HN 0.143 nan 8.280 nan 0.000 0.546 82 D N 0.116 120.670 120.400 0.255 0.000 2.339 82 D HA 0.099 4.742 4.640 0.005 0.000 0.245 82 D C 1.356 177.753 176.300 0.162 0.000 1.115 82 D CA 0.673 54.753 54.000 0.132 0.000 0.917 82 D CB 1.115 41.929 40.800 0.023 0.000 1.192 82 D HN 0.400 nan 8.370 nan 0.000 0.428 83 G N 2.111 110.940 108.800 0.049 0.000 2.698 83 G HA2 -0.341 3.622 3.960 0.005 0.000 0.346 83 G HA3 -0.341 3.622 3.960 0.005 0.000 0.346 83 G C 0.443 175.516 174.900 0.287 0.000 1.287 83 G CA 0.637 45.827 45.100 0.150 0.000 0.990 83 G HN 0.602 nan 8.290 nan 0.000 0.545 84 D N 1.208 121.696 120.400 0.145 0.000 2.427 84 D HA 0.220 4.863 4.640 0.005 0.000 0.224 84 D C 2.021 178.377 176.300 0.094 0.000 1.157 84 D CA 0.009 54.072 54.000 0.106 0.000 0.828 84 D CB 0.220 41.057 40.800 0.063 0.000 0.974 84 D HN 0.372 nan 8.370 nan 0.000 0.498 85 E N 0.423 120.695 120.200 0.120 0.000 2.118 85 E HA -0.124 4.229 4.350 0.005 0.000 0.195 85 E C -0.764 175.914 176.600 0.130 0.000 0.992 85 E CA 0.882 57.352 56.400 0.118 0.000 0.804 85 E CB -1.101 28.679 29.700 0.133 0.000 0.741 85 E HN 0.360 nan 8.360 nan 0.000 0.458 86 P HA -0.135 nan 4.420 nan 0.000 0.215 86 P C 1.253 178.617 177.300 0.106 0.000 1.153 86 P CA 2.090 65.280 63.100 0.150 0.000 0.853 86 P CB -0.111 31.656 31.700 0.112 0.000 0.788 87 A N -0.149 122.702 122.820 0.051 0.000 1.930 87 A HA -0.052 4.271 4.320 0.005 0.000 0.217 87 A C 2.338 179.928 177.584 0.009 0.000 1.175 87 A CA 1.996 54.036 52.037 0.004 0.000 0.627 87 A CB -1.530 17.465 19.000 -0.007 0.000 0.815 87 A HN 0.192 nan 8.150 nan 0.000 0.443 88 A N 0.002 122.845 122.820 0.039 0.000 1.877 88 A HA 0.169 4.492 4.320 0.005 0.000 0.216 88 A C 2.527 180.142 177.584 0.053 0.000 1.186 88 A CA 2.112 54.173 52.037 0.040 0.000 0.620 88 A CB -1.099 17.933 19.000 0.052 0.000 0.822 88 A HN 1.021 nan 8.150 nan 0.000 0.443 89 A N -0.096 122.782 122.820 0.095 0.000 1.865 89 A HA -0.161 4.162 4.320 0.005 0.000 0.217 89 A C 2.215 179.859 177.584 0.100 0.000 1.191 89 A CA 1.640 53.759 52.037 0.137 0.000 0.623 89 A CB -0.732 18.402 19.000 0.223 0.000 0.826 89 A HN 0.651 nan 8.150 nan 0.000 0.444 90 I N -0.566 120.024 120.570 0.034 0.000 2.208 90 I HA -0.276 3.896 4.170 0.005 0.000 0.245 90 I C 2.652 178.687 176.117 -0.136 0.000 1.097 90 I CA 1.456 62.639 61.300 -0.194 0.000 1.363 90 I CB -0.160 37.483 38.000 -0.595 0.000 1.051 90 I HN 0.350 nan 8.210 nan 0.000 0.413 91 A N 0.270 123.044 122.820 -0.076 0.000 1.902 91 A HA -0.257 4.065 4.320 0.005 0.000 0.217 91 A C 2.095 179.662 177.584 -0.028 0.000 1.181 91 A CA 1.947 53.950 52.037 -0.055 0.000 0.623 91 A CB -0.694 18.285 19.000 -0.034 0.000 0.818 91 A HN 0.585 nan 8.150 nan 0.000 0.443 92 E N -0.081 120.119 120.200 -0.000 0.000 2.038 92 E HA -0.144 4.209 4.350 0.005 0.000 0.195 92 E C 2.365 178.973 176.600 0.014 0.000 1.000 92 E CA 1.481 57.890 56.400 0.016 0.000 0.803 92 E CB -0.234 29.491 29.700 0.041 0.000 0.750 92 E HN 0.569 nan 8.360 nan 0.000 0.448 93 S N 1.088 116.800 115.700 0.021 0.000 2.359 93 S HA -0.190 4.282 4.470 0.005 0.000 0.223 93 S C 2.055 176.650 174.600 -0.007 0.000 1.039 93 S CA 1.046 59.260 58.200 0.024 0.000 1.042 93 S CB -0.367 62.865 63.200 0.052 0.000 0.915 93 S HN 0.176 nan 8.310 nan 0.000 0.439 94 L N 1.052 122.248 121.223 -0.044 0.000 2.043 94 L HA -0.214 4.129 4.340 0.005 0.000 0.212 94 L C 2.787 179.641 176.870 -0.027 0.000 1.075 94 L CA 1.317 56.126 54.840 -0.052 0.000 0.752 94 L CB -0.719 41.292 42.059 -0.080 0.000 0.891 94 L HN 0.354 nan 8.230 nan 0.000 0.432 95 A N -0.065 122.743 122.820 -0.019 0.000 1.902 95 A HA -0.228 4.095 4.320 0.005 0.000 0.217 95 A C 2.321 179.905 177.584 0.001 0.000 1.181 95 A CA 1.778 53.810 52.037 -0.008 0.000 0.623 95 A CB -0.332 18.665 19.000 -0.004 0.000 0.818 95 A HN 0.333 nan 8.150 nan 0.000 0.443 96 K N -0.494 119.910 120.400 0.008 0.000 2.025 96 K HA 0.012 4.335 4.320 0.005 0.000 0.207 96 K C 1.708 178.319 176.600 0.018 0.000 1.049 96 K CA 1.386 57.684 56.287 0.017 0.000 0.933 96 K CB -0.322 32.193 32.500 0.026 0.000 0.714 96 K HN 0.452 nan 8.250 nan 0.000 0.438 97 L N 0.150 121.381 121.223 0.015 0.000 2.395 97 L HA 0.043 4.386 4.340 0.005 0.000 0.218 97 L C 0.820 177.695 176.870 0.008 0.000 1.130 97 L CA 0.316 55.166 54.840 0.017 0.000 0.826 97 L CB -0.296 41.769 42.059 0.010 0.000 0.941 97 L HN 0.237 nan 8.230 nan 0.000 0.451 98 A N 0.316 123.136 122.820 0.000 0.000 2.791 98 A HA -0.195 4.127 4.320 0.005 0.000 0.292 98 A C 0.064 177.642 177.584 -0.011 0.000 1.487 98 A CA 0.686 52.720 52.037 -0.004 0.000 0.760 98 A CB -2.268 16.733 19.000 0.002 0.000 1.031 98 A HN 0.324 nan 8.150 nan 0.000 0.503 99 L N -1.164 120.047 121.223 -0.021 0.000 2.319 99 L HA 0.465 4.808 4.340 0.005 0.000 0.267 99 L C 1.389 178.233 176.870 -0.044 0.000 1.011 99 L CA -0.780 54.041 54.840 -0.031 0.000 0.818 99 L CB 1.027 43.063 42.059 -0.038 0.000 1.316 99 L HN 0.329 nan 8.230 nan 0.000 0.432 100 D N -0.062 120.309 120.400 -0.049 0.000 2.162 100 D HA -0.033 4.610 4.640 0.005 0.000 0.203 100 D C 0.099 176.355 176.300 -0.075 0.000 0.967 100 D CA 1.013 54.980 54.000 -0.055 0.000 0.840 100 D CB 0.651 41.422 40.800 -0.049 0.000 0.972 100 D HN 0.644 nan 8.370 nan 0.000 0.482 101 Q N -1.180 118.568 119.800 -0.086 0.000 2.633 101 Q HA 0.422 4.765 4.340 0.005 0.000 0.289 101 Q C -0.960 174.966 176.000 -0.125 0.000 0.940 101 Q CA -0.977 54.757 55.803 -0.114 0.000 0.785 101 Q CB 1.821 30.491 28.738 -0.113 0.000 1.467 101 Q HN -0.113 nan 8.270 nan 0.000 0.401 102 V N -1.661 118.164 119.914 -0.149 0.000 2.966 102 V HA 0.384 4.507 4.120 0.005 0.000 0.317 102 V C 0.099 176.057 176.094 -0.227 0.000 1.070 102 V CA -0.432 61.774 62.300 -0.157 0.000 1.008 102 V CB 1.541 33.301 31.823 -0.105 0.000 1.070 102 V HN 0.951 nan 8.190 nan 0.000 0.457 103 D N 0.146 120.318 120.400 -0.380 0.000 2.162 103 D HA 0.119 4.762 4.640 0.005 0.000 0.203 103 D C 0.122 176.167 176.300 -0.426 0.000 0.967 103 D CA 1.475 55.077 54.000 -0.663 0.000 0.840 103 D CB 0.670 40.468 40.800 -1.670 0.000 0.972 103 D HN 0.428 nan 8.370 nan 0.000 0.482 104 L N -0.418 120.674 121.223 -0.220 0.000 2.445 104 L HA 0.393 4.736 4.340 0.005 0.000 0.262 104 L C -2.002 174.953 176.870 0.142 0.000 0.974 104 L CA -0.897 53.971 54.840 0.047 0.000 0.822 104 L CB 2.354 44.562 42.059 0.250 0.000 1.339 104 L HN -0.228 nan 8.230 nan 0.000 0.409 105 Y N 4.507 124.796 120.300 -0.018 0.000 2.406 105 Y HA 0.778 5.330 4.550 0.003 0.000 0.340 105 Y C -1.584 174.318 175.900 0.003 0.000 0.975 105 Y CA -1.094 56.991 58.100 -0.024 0.000 1.056 105 Y CB 1.623 40.062 38.460 -0.036 0.000 1.210 105 Y HN 0.580 nan 8.280 nan 0.000 0.448 106 L N 5.410 126.353 121.223 -0.468 0.000 2.354 106 L HA 0.602 4.945 4.340 0.005 0.000 0.269 106 L C -0.781 175.830 176.870 -0.431 0.000 1.005 106 L CA -1.561 53.068 54.840 -0.351 0.000 0.819 106 L CB 2.068 43.963 42.059 -0.272 0.000 1.311 106 L HN 0.248 nan 8.230 nan 0.000 0.423 107 V N 1.581 121.363 119.914 -0.219 0.000 2.370 107 V HA -0.009 4.114 4.120 0.005 0.000 0.257 107 V C 1.285 177.364 176.094 -0.025 0.000 1.064 107 V CA 0.162 62.401 62.300 -0.101 0.000 0.975 107 V CB 0.035 31.837 31.823 -0.035 0.000 1.067 107 V HN 0.751 nan 8.190 nan 0.000 0.485 108 H N 3.655 122.697 119.070 -0.047 0.000 2.292 108 H HA -0.178 4.381 4.556 0.005 0.000 0.292 108 H C 0.078 175.262 175.328 -0.241 0.000 1.100 108 H CA 2.449 58.453 56.048 -0.073 0.000 1.238 108 H CB 0.259 30.133 29.762 0.187 0.000 1.355 108 H HN 0.578 nan 8.280 nan 0.000 0.484 109 W N -2.457 118.948 121.300 0.176 0.000 3.107 109 W HA 0.243 4.906 4.660 0.005 0.000 0.331 109 W C -1.809 174.754 176.519 0.075 0.000 1.204 109 W CA -1.841 55.545 57.345 0.068 0.000 1.184 109 W CB 1.417 30.793 29.460 -0.141 0.000 1.421 109 W HN -0.143 nan 8.180 nan 0.000 0.544 110 P HA -0.073 nan 4.420 nan 0.000 0.224 110 P C 0.804 178.054 177.300 -0.083 0.000 1.157 110 P CA 1.870 64.705 63.100 -0.442 0.000 0.799 110 P CB -0.026 30.723 31.700 -1.586 0.000 0.809 111 T N -3.103 111.439 114.554 -0.020 0.000 3.639 111 T HA -0.129 4.224 4.350 0.005 0.000 0.386 111 T C -1.569 173.157 174.700 0.043 0.000 0.764 111 T CA 0.452 62.539 62.100 -0.021 0.000 1.954 111 T CB -2.603 66.204 68.868 -0.103 0.000 1.755 111 T HN 0.175 nan 8.240 nan 0.000 0.715 112 P HA -0.154 nan 4.420 nan 0.000 0.216 112 P C 1.833 179.205 177.300 0.120 0.000 1.154 112 P CA 1.974 65.144 63.100 0.116 0.000 0.865 112 P CB -0.453 31.291 31.700 0.073 0.000 0.789 113 A N -0.176 122.677 122.820 0.056 0.000 2.024 113 A HA -0.059 4.263 4.320 0.005 0.000 0.220 113 A C 2.295 179.892 177.584 0.021 0.000 1.164 113 A CA 1.951 54.008 52.037 0.033 0.000 0.643 113 A CB -1.372 17.632 19.000 0.006 0.000 0.806 113 A HN 0.260 nan 8.150 nan 0.000 0.451 114 A N -1.247 121.588 122.820 0.025 0.000 2.169 114 A HA 0.242 4.564 4.320 0.005 0.000 0.212 114 A C 0.887 178.486 177.584 0.026 0.000 1.153 114 A CA 1.065 53.109 52.037 0.012 0.000 0.756 114 A CB -0.358 18.636 19.000 -0.011 0.000 0.813 114 A HN 0.569 nan 8.150 nan 0.000 0.471 115 D N -0.626 119.801 120.400 0.044 0.000 2.686 115 D HA -0.183 4.460 4.640 0.005 0.000 0.235 115 D C 0.114 176.372 176.300 -0.070 0.000 1.160 115 D CA 1.253 55.229 54.000 -0.041 0.000 0.645 115 D CB -1.101 39.669 40.800 -0.049 0.000 1.039 115 D HN 0.692 nan 8.370 nan 0.000 0.423 116 N N -0.609 118.108 118.700 0.027 0.000 2.160 116 N HA 0.020 4.763 4.740 0.005 0.000 0.226 116 N C 1.203 176.798 175.510 0.142 0.000 1.256 116 N CA 0.177 53.284 53.050 0.094 0.000 0.890 116 N CB -0.802 37.784 38.487 0.164 0.000 1.116 116 N HN 0.459 nan 8.380 nan 0.000 0.517 117 Y N -1.010 119.338 120.300 0.080 0.000 2.352 117 Y HA 0.185 4.737 4.550 0.004 0.000 0.292 117 Y C 1.559 177.497 175.900 0.065 0.000 1.136 117 Y CA 0.236 58.332 58.100 -0.005 0.000 1.227 117 Y CB -0.502 37.907 38.460 -0.084 0.000 0.991 117 Y HN -0.090 nan 8.280 nan 0.000 0.545 118 V N 0.904 120.719 119.914 -0.165 0.000 2.323 118 V HA -0.255 3.867 4.120 0.005 0.000 0.244 118 V C 2.512 178.666 176.094 0.100 0.000 1.041 118 V CA 2.305 64.606 62.300 0.000 0.000 1.025 118 V CB -0.907 30.845 31.823 -0.119 0.000 0.656 118 V HN 0.578 nan 8.190 nan 0.000 0.451 119 H N 0.841 119.908 119.070 -0.005 0.000 2.352 119 H HA -0.143 4.416 4.556 0.005 0.000 0.299 119 H C 2.134 177.480 175.328 0.031 0.000 1.097 119 H CA 2.023 58.079 56.048 0.014 0.000 1.311 119 H CB -0.225 29.541 29.762 0.006 0.000 1.377 119 H HN 0.348 nan 8.280 nan 0.000 0.504 120 A N 1.260 124.091 122.820 0.019 0.000 1.883 120 A HA -0.238 4.085 4.320 0.005 0.000 0.217 120 A C 2.507 180.081 177.584 -0.015 0.000 1.186 120 A CA 1.523 53.524 52.037 -0.060 0.000 0.624 120 A CB -1.654 17.198 19.000 -0.247 0.000 0.822 120 A HN 0.828 nan 8.150 nan 0.000 0.444 121 W N 0.747 121.990 121.300 -0.095 0.000 2.338 121 W HA -0.220 4.442 4.660 0.004 0.000 0.304 121 W C 1.951 178.423 176.519 -0.079 0.000 1.212 121 W CA 2.033 59.343 57.345 -0.059 0.000 1.264 121 W CB -0.182 29.282 29.460 0.006 0.000 1.142 121 W HN 0.567 nan 8.180 nan 0.000 0.512 122 E N 0.079 120.186 120.200 -0.156 0.000 2.058 122 E HA -0.258 4.094 4.350 0.005 0.000 0.194 122 E C 2.159 178.572 176.600 -0.312 0.000 0.997 122 E CA 1.462 57.714 56.400 -0.246 0.000 0.801 122 E CB -0.220 29.371 29.700 -0.181 0.000 0.746 122 E HN -0.010 nan 8.360 nan 0.000 0.450 123 K N 0.198 120.399 120.400 -0.331 0.000 2.097 123 K HA -0.085 4.238 4.320 0.005 0.000 0.206 123 K C 2.029 178.500 176.600 -0.215 0.000 1.049 123 K CA 0.965 57.099 56.287 -0.255 0.000 0.933 123 K CB -0.243 32.115 32.500 -0.236 0.000 0.717 123 K HN 0.212 nan 8.250 nan 0.000 0.442 124 M N 0.445 119.885 119.600 -0.266 0.000 2.149 124 M HA -0.118 4.364 4.480 0.005 0.000 0.261 124 M C 2.319 178.388 176.300 -0.386 0.000 1.064 124 M CA 1.370 56.500 55.300 -0.283 0.000 1.102 124 M CB -0.831 31.531 32.600 -0.396 0.000 1.369 124 M HN 0.062 nan 8.290 nan 0.000 0.408 125 I N -0.192 120.058 120.570 -0.534 0.000 2.286 125 I HA -0.271 3.902 4.170 0.005 0.000 0.248 125 I C 2.151 178.122 176.117 -0.243 0.000 1.115 125 I CA 1.244 62.287 61.300 -0.428 0.000 1.392 125 I CB -0.351 37.391 38.000 -0.430 0.000 1.065 125 I HN 0.362 nan 8.210 nan 0.000 0.418 126 E N 0.647 120.722 120.200 -0.208 0.000 2.152 126 E HA -0.146 4.207 4.350 0.005 0.000 0.192 126 E C 2.306 178.833 176.600 -0.122 0.000 0.983 126 E CA 0.885 57.201 56.400 -0.140 0.000 0.818 126 E CB 0.006 29.634 29.700 -0.120 0.000 0.758 126 E HN 0.462 nan 8.360 nan 0.000 0.467 127 L N 0.370 121.514 121.223 -0.131 0.000 2.056 127 L HA -0.156 4.187 4.340 0.005 0.000 0.207 127 L C 2.704 179.504 176.870 -0.117 0.000 1.078 127 L CA 1.091 55.860 54.840 -0.118 0.000 0.749 127 L CB -0.371 41.623 42.059 -0.108 0.000 0.901 127 L HN 0.062 nan 8.230 nan 0.000 0.433 128 R N 0.389 120.816 120.500 -0.122 0.000 2.075 128 R HA -0.147 4.196 4.340 0.005 0.000 0.232 128 R C 2.396 178.644 176.300 -0.088 0.000 1.126 128 R CA 1.331 57.371 56.100 -0.101 0.000 0.963 128 R CB -0.228 30.009 30.300 -0.105 0.000 0.858 128 R HN 0.328 nan 8.270 nan 0.000 0.435 129 A N 0.811 123.575 122.820 -0.093 0.000 1.908 129 A HA -0.151 4.172 4.320 0.005 0.000 0.218 129 A C 2.262 179.807 177.584 -0.066 0.000 1.181 129 A CA 1.847 53.840 52.037 -0.074 0.000 0.627 129 A CB -0.733 18.223 19.000 -0.073 0.000 0.818 129 A HN 0.524 nan 8.150 nan 0.000 0.445 130 A N -2.073 120.703 122.820 -0.073 0.000 2.168 130 A HA 0.364 4.686 4.320 0.005 0.000 0.215 130 A C 1.954 179.496 177.584 -0.069 0.000 1.152 130 A CA 1.380 53.377 52.037 -0.067 0.000 0.716 130 A CB -0.970 17.987 19.000 -0.071 0.000 0.794 130 A HN 1.996 nan 8.150 nan 0.000 0.465 131 G N -1.409 107.346 108.800 -0.076 0.000 2.143 131 G HA2 -0.229 3.733 3.960 0.005 0.000 0.249 131 G HA3 -0.229 3.733 3.960 0.005 0.000 0.249 131 G C 0.716 175.558 174.900 -0.095 0.000 0.981 131 G CA 0.359 45.414 45.100 -0.076 0.000 0.665 131 G HN 0.303 nan 8.290 nan 0.000 0.528 132 L N -0.035 121.119 121.223 -0.114 0.000 2.201 132 L HA 0.147 4.490 4.340 0.005 0.000 0.212 132 L C 1.494 178.258 176.870 -0.176 0.000 1.105 132 L CA 2.301 57.051 54.840 -0.151 0.000 0.775 132 L CB -0.945 41.004 42.059 -0.184 0.000 0.913 132 L HN 0.536 nan 8.230 nan 0.000 0.440 133 T N -2.216 112.249 114.554 -0.147 0.000 2.923 133 T HA 0.345 4.698 4.350 0.005 0.000 0.311 133 T C 0.944 175.588 174.700 -0.093 0.000 1.183 133 T CA -0.615 61.408 62.100 -0.128 0.000 1.020 133 T CB 1.827 70.638 68.868 -0.096 0.000 1.165 133 T HN -0.010 nan 8.240 nan 0.000 0.482 134 R N 1.265 121.703 120.500 -0.104 0.000 2.062 134 R HA 0.208 4.551 4.340 0.005 0.000 0.229 134 R C 0.419 176.701 176.300 -0.029 0.000 1.128 134 R CA 0.819 56.871 56.100 -0.080 0.000 0.960 134 R CB 0.033 30.264 30.300 -0.116 0.000 0.855 134 R HN 0.524 nan 8.270 nan 0.000 0.432 135 S N -0.200 115.499 115.700 -0.002 0.000 2.632 135 S HA 0.580 5.052 4.470 0.005 0.000 0.289 135 S C -0.544 174.109 174.600 0.088 0.000 1.115 135 S CA -0.894 57.342 58.200 0.060 0.000 0.889 135 S CB 2.287 65.558 63.200 0.118 0.000 1.116 135 S HN 0.253 nan 8.310 nan 0.000 0.486 136 I N -1.535 119.109 120.570 0.123 0.000 2.730 136 I HA 1.009 5.182 4.170 0.005 0.000 0.298 136 I C -0.091 176.209 176.117 0.305 0.000 1.089 136 I CA -0.848 60.555 61.300 0.172 0.000 1.041 136 I CB 1.883 39.900 38.000 0.028 0.000 1.235 136 I HN 0.773 nan 8.210 nan 0.000 0.423 137 G N 3.052 112.019 108.800 0.278 0.000 2.721 137 G HA2 0.719 4.682 3.960 0.005 0.000 0.296 137 G HA3 0.719 4.682 3.960 0.005 0.000 0.296 137 G C -1.079 173.829 174.900 0.013 0.000 1.383 137 G CA -0.289 44.906 45.100 0.158 0.000 0.788 137 G HN 1.029 nan 8.290 nan 0.000 0.500 138 V N -3.179 116.605 119.914 -0.217 0.000 3.156 138 V HA 0.968 5.091 4.120 0.005 0.000 0.311 138 V C -0.296 175.608 176.094 -0.316 0.000 1.208 138 V CA -0.651 61.387 62.300 -0.436 0.000 1.063 138 V CB 1.394 32.575 31.823 -1.071 0.000 1.098 138 V HN 1.402 nan 8.190 nan 0.000 0.452 139 S N 0.680 116.202 115.700 -0.296 0.000 2.546 139 S HA 0.534 5.006 4.470 0.005 0.000 0.272 139 S C -0.234 174.352 174.600 -0.023 0.000 1.140 139 S CA -0.008 58.108 58.200 -0.141 0.000 0.920 139 S CB 0.890 63.954 63.200 -0.226 0.000 1.083 139 S HN 1.292 nan 8.310 nan 0.000 0.476 140 N N 1.988 120.668 118.700 -0.034 0.000 2.741 140 N HA -0.155 4.588 4.740 0.005 0.000 0.251 140 N C -1.122 174.433 175.510 0.076 0.000 1.112 140 N CA 1.000 54.011 53.050 -0.065 0.000 0.750 140 N CB -1.683 36.517 38.487 -0.478 0.000 1.119 140 N HN 0.698 nan 8.380 nan 0.000 0.561 141 H N 0.422 119.418 119.070 -0.123 0.000 2.620 141 H HA 0.446 5.005 4.556 0.004 0.000 0.313 141 H C 1.004 176.221 175.328 -0.184 0.000 1.075 141 H CA -0.156 55.853 56.048 -0.065 0.000 1.397 141 H CB 0.641 30.280 29.762 -0.206 0.000 1.446 141 H HN 0.099 nan 8.280 nan 0.000 0.493 142 L N 2.629 123.685 121.223 -0.280 0.000 2.468 142 L HA 0.055 4.398 4.340 0.005 0.000 0.254 142 L C 1.491 178.011 176.870 -0.583 0.000 1.171 142 L CA -0.584 53.934 54.840 -0.535 0.000 0.809 142 L CB 0.512 42.114 42.059 -0.762 0.000 1.155 142 L HN 0.432 nan 8.230 nan 0.000 0.473 143 V N 1.194 120.790 119.914 -0.529 0.000 2.252 143 V HA -0.201 3.922 4.120 0.005 0.000 0.249 143 V C -0.685 175.023 176.094 -0.643 0.000 1.056 143 V CA 2.198 64.089 62.300 -0.683 0.000 1.022 143 V CB -1.534 30.015 31.823 -0.456 0.000 0.641 143 V HN 0.780 nan 8.190 nan 0.000 0.445 144 P HA -0.136 nan 4.420 nan 0.000 0.217 144 P C 1.366 178.571 177.300 -0.158 0.000 1.150 144 P CA 1.630 64.575 63.100 -0.259 0.000 0.832 144 P CB -0.202 31.393 31.700 -0.174 0.000 0.787 145 H N -0.652 118.247 119.070 -0.286 0.000 2.290 145 H HA -0.083 4.477 4.556 0.005 0.000 0.298 145 H C 2.061 177.269 175.328 -0.200 0.000 1.087 145 H CA 0.802 56.654 56.048 -0.326 0.000 1.291 145 H CB -0.714 28.609 29.762 -0.731 0.000 1.369 145 H HN 0.036 nan 8.280 nan 0.000 0.492 146 L N 0.657 121.698 121.223 -0.305 0.000 2.017 146 L HA -0.182 4.160 4.340 0.005 0.000 0.208 146 L C 2.595 179.221 176.870 -0.408 0.000 1.073 146 L CA 1.049 55.569 54.840 -0.534 0.000 0.745 146 L CB -0.347 40.999 42.059 -1.189 0.000 0.894 146 L HN 0.305 nan 8.230 nan 0.000 0.432 147 E N 0.185 120.139 120.200 -0.410 0.000 2.058 147 E HA -0.265 4.088 4.350 0.005 0.000 0.194 147 E C 2.267 178.873 176.600 0.011 0.000 0.997 147 E CA 1.249 57.599 56.400 -0.083 0.000 0.801 147 E CB -0.261 29.414 29.700 -0.042 0.000 0.746 147 E HN 0.370 nan 8.360 nan 0.000 0.450 148 R N 0.954 121.467 120.500 0.022 0.000 2.083 148 R HA -0.146 4.196 4.340 0.005 0.000 0.237 148 R C 2.717 179.065 176.300 0.080 0.000 1.137 148 R CA 1.741 57.889 56.100 0.080 0.000 0.951 148 R CB -0.437 29.951 30.300 0.147 0.000 0.851 148 R HN 0.302 nan 8.270 nan 0.000 0.434 149 I N -1.983 118.626 120.570 0.063 0.000 2.315 149 I HA -0.137 4.036 4.170 0.005 0.000 0.248 149 I C 1.860 178.015 176.117 0.063 0.000 1.117 149 I CA 1.096 62.412 61.300 0.027 0.000 1.404 149 I CB -0.387 37.471 38.000 -0.237 0.000 1.071 149 I HN -0.089 nan 8.210 nan 0.000 0.419 150 V N 2.036 121.965 119.914 0.024 0.000 2.379 150 V HA -0.161 3.961 4.120 0.005 0.000 0.245 150 V C 3.143 179.322 176.094 0.142 0.000 1.044 150 V CA 1.863 64.235 62.300 0.120 0.000 1.036 150 V CB -0.964 30.948 31.823 0.148 0.000 0.664 150 V HN 0.596 nan 8.190 nan 0.000 0.453 151 A N 0.044 122.932 122.820 0.115 0.000 1.933 151 A HA -0.078 4.245 4.320 0.005 0.000 0.218 151 A C 2.367 180.010 177.584 0.099 0.000 1.175 151 A CA 1.992 54.090 52.037 0.103 0.000 0.628 151 A CB -0.633 18.418 19.000 0.085 0.000 0.814 151 A HN 0.555 nan 8.150 nan 0.000 0.444 152 A N -0.863 122.022 122.820 0.108 0.000 1.968 152 A HA 0.036 4.359 4.320 0.005 0.000 0.217 152 A C 2.288 179.947 177.584 0.126 0.000 1.169 152 A CA 2.262 54.361 52.037 0.104 0.000 0.638 152 A CB -0.670 18.388 19.000 0.097 0.000 0.812 152 A HN 0.747 nan 8.150 nan 0.000 0.446 153 T N -6.241 108.424 114.554 0.185 0.000 2.978 153 T HA 0.417 4.769 4.350 0.005 0.000 0.248 153 T C 1.505 176.301 174.700 0.160 0.000 1.018 153 T CA 1.155 63.366 62.100 0.185 0.000 1.026 153 T CB 0.195 69.248 68.868 0.308 0.000 1.032 153 T HN 1.654 nan 8.240 nan 0.000 0.485 154 G N 0.975 109.881 108.800 0.177 0.000 2.159 154 G HA2 -0.203 3.760 3.960 0.005 0.000 0.256 154 G HA3 -0.203 3.760 3.960 0.005 0.000 0.256 154 G C 0.013 175.019 174.900 0.176 0.000 0.977 154 G CA 0.118 45.306 45.100 0.146 0.000 0.652 154 G HN 0.842 nan 8.290 nan 0.000 0.531 155 V N 1.097 121.175 119.914 0.275 0.000 2.417 155 V HA 0.603 4.726 4.120 0.005 0.000 0.291 155 V C 0.534 176.904 176.094 0.461 0.000 1.024 155 V CA -0.860 61.636 62.300 0.326 0.000 0.861 155 V CB 1.896 33.881 31.823 0.270 0.000 0.985 155 V HN 0.301 nan 8.190 nan 0.000 0.436 156 V N 7.156 127.263 119.914 0.322 0.000 2.465 156 V HA 0.351 4.474 4.120 0.005 0.000 0.279 156 V C -2.034 174.238 176.094 0.297 0.000 1.045 156 V CA -1.932 60.519 62.300 0.251 0.000 0.938 156 V CB 1.326 33.257 31.823 0.180 0.000 0.986 156 V HN 0.729 nan 8.190 nan 0.000 0.467 157 P HA 0.100 nan 4.420 nan 0.000 0.266 157 P C 0.535 177.929 177.300 0.155 0.000 1.195 157 P CA 0.038 63.221 63.100 0.137 0.000 0.768 157 P CB 0.876 32.421 31.700 -0.259 0.000 0.838 158 A N 3.214 126.147 122.820 0.188 0.000 1.968 158 A HA 0.113 4.436 4.320 0.005 0.000 0.217 158 A C 1.009 178.656 177.584 0.106 0.000 1.169 158 A CA 1.881 54.003 52.037 0.141 0.000 0.638 158 A CB -0.547 18.542 19.000 0.149 0.000 0.812 158 A HN 0.558 nan 8.150 nan 0.000 0.446 159 V N -3.240 116.724 119.914 0.085 0.000 3.188 159 V HA 0.744 4.866 4.120 0.005 0.000 0.305 159 V C -1.761 174.330 176.094 -0.005 0.000 1.232 159 V CA -1.098 61.236 62.300 0.058 0.000 1.043 159 V CB 1.994 33.864 31.823 0.080 0.000 1.068 159 V HN 0.166 nan 8.190 nan 0.000 0.439 160 N N 1.964 120.661 118.700 -0.005 0.000 2.540 160 N HA 0.322 5.065 4.740 0.005 0.000 0.275 160 N C -1.009 174.496 175.510 -0.008 0.000 1.053 160 N CA -0.227 52.791 53.050 -0.054 0.000 0.876 160 N CB 1.952 40.391 38.487 -0.080 0.000 1.284 160 N HN 0.969 nan 8.380 nan 0.000 0.518 161 Q N 4.557 124.374 119.800 0.028 0.000 2.337 161 Q HA 0.441 4.784 4.340 0.005 0.000 0.255 161 Q C -0.456 175.671 176.000 0.211 0.000 0.997 161 Q CA -0.374 55.531 55.803 0.169 0.000 0.925 161 Q CB 0.307 29.168 28.738 0.205 0.000 1.212 161 Q HN 0.723 nan 8.270 nan 0.000 0.436 162 I N -0.474 120.131 120.570 0.058 0.000 3.042 162 I HA 0.534 4.707 4.170 0.005 0.000 0.310 162 I C -0.582 175.002 176.117 -0.888 0.000 1.117 162 I CA -1.304 59.865 61.300 -0.219 0.000 1.003 162 I CB 1.941 39.791 38.000 -0.250 0.000 1.228 162 I HN 0.440 nan 8.210 nan 0.000 0.443 163 E N 3.072 122.436 120.200 -1.393 0.000 2.366 163 E HA 0.369 4.722 4.350 0.005 0.000 0.266 163 E C -1.595 174.635 176.600 -0.615 0.000 1.015 163 E CA -0.117 55.389 56.400 -1.491 0.000 0.906 163 E CB 0.870 29.872 29.700 -1.162 0.000 0.979 163 E HN 0.605 nan 8.360 nan 0.000 0.443 164 L N 5.471 126.487 121.223 -0.346 0.000 2.588 164 L HA 0.401 4.743 4.340 0.005 0.000 0.263 164 L C -1.523 175.483 176.870 0.227 0.000 0.935 164 L CA -0.484 54.242 54.840 -0.190 0.000 0.891 164 L CB 1.590 43.525 42.059 -0.207 0.000 1.318 164 L HN 0.852 nan 8.230 nan 0.000 0.409 165 H N 1.517 120.782 119.070 0.324 0.000 2.932 165 H HA 0.485 5.044 4.556 0.004 0.000 0.307 165 H C -2.793 172.670 175.328 0.225 0.000 1.391 165 H CA -1.602 54.678 56.048 0.385 0.000 1.130 165 H CB 0.350 30.306 29.762 0.324 0.000 1.836 165 H HN 0.073 nan 8.280 nan 0.000 0.522 166 P HA -0.206 nan 4.420 nan 0.000 0.217 166 P C 1.146 178.473 177.300 0.046 0.000 1.151 166 P CA 2.740 65.716 63.100 -0.208 0.000 0.849 166 P CB -0.262 31.150 31.700 -0.479 0.000 0.787 167 A N -3.370 119.585 122.820 0.224 0.000 2.169 167 A HA -0.027 4.296 4.320 0.005 0.000 0.212 167 A C 0.481 178.122 177.584 0.094 0.000 1.153 167 A CA 0.627 52.708 52.037 0.073 0.000 0.756 167 A CB -0.773 18.115 19.000 -0.185 0.000 0.813 167 A HN 0.227 nan 8.150 nan 0.000 0.471 168 Y N -0.165 119.997 120.300 -0.229 0.000 2.379 168 Y HA 0.391 4.944 4.550 0.004 0.000 0.342 168 Y C 0.437 176.143 175.900 -0.323 0.000 1.126 168 Y CA -0.823 57.097 58.100 -0.299 0.000 1.310 168 Y CB 0.453 38.724 38.460 -0.315 0.000 1.115 168 Y HN 0.230 nan 8.280 nan 0.000 0.505 169 Q N 2.560 122.145 119.800 -0.359 0.000 2.402 169 Q HA 0.067 4.410 4.340 0.005 0.000 0.206 169 Q C 0.004 175.759 176.000 -0.407 0.000 0.919 169 Q CA 0.394 56.033 55.803 -0.273 0.000 0.923 169 Q CB 0.353 29.080 28.738 -0.019 0.000 1.048 169 Q HN 0.728 nan 8.270 nan 0.000 0.515 170 Q N 0.174 119.625 119.800 -0.581 0.000 2.416 170 Q HA -0.295 4.047 4.340 0.005 0.000 0.319 170 Q C 0.305 176.150 176.000 -0.258 0.000 1.318 170 Q CA 0.334 55.860 55.803 -0.462 0.000 0.915 170 Q CB -1.170 27.253 28.738 -0.526 0.000 1.184 170 Q HN 0.437 nan 8.270 nan 0.000 0.444 171 R N 0.778 121.175 120.500 -0.172 0.000 2.119 171 R HA -0.220 4.123 4.340 0.005 0.000 0.246 171 R C 1.731 178.004 176.300 -0.045 0.000 1.146 171 R CA 1.991 58.042 56.100 -0.082 0.000 0.962 171 R CB -0.144 30.133 30.300 -0.039 0.000 0.863 171 R HN 0.509 nan 8.270 nan 0.000 0.442 172 E N 0.521 120.692 120.200 -0.048 0.000 2.085 172 E HA -0.201 4.152 4.350 0.005 0.000 0.194 172 E C 2.048 178.663 176.600 0.026 0.000 0.994 172 E CA 1.341 57.739 56.400 -0.004 0.000 0.801 172 E CB -0.168 29.518 29.700 -0.024 0.000 0.743 172 E HN 0.384 nan 8.360 nan 0.000 0.453 173 I N 1.064 121.605 120.570 -0.049 0.000 2.163 173 I HA -0.245 3.928 4.170 0.005 0.000 0.240 173 I C 2.892 179.031 176.117 0.035 0.000 1.081 173 I CA 1.583 62.858 61.300 -0.042 0.000 1.353 173 I CB -0.750 37.160 38.000 -0.150 0.000 1.054 173 I HN 0.229 nan 8.210 nan 0.000 0.407 174 T N -2.054 112.471 114.554 -0.049 0.000 2.833 174 T HA -0.181 4.172 4.350 0.005 0.000 0.269 174 T C 1.538 176.278 174.700 0.066 0.000 1.054 174 T CA 1.479 63.560 62.100 -0.032 0.000 1.135 174 T CB -0.379 68.419 68.868 -0.117 0.000 0.869 174 T HN 0.195 nan 8.240 nan 0.000 0.466 175 D N 0.150 120.596 120.400 0.075 0.000 2.103 175 D HA -0.008 4.635 4.640 0.005 0.000 0.199 175 D C 1.474 177.853 176.300 0.132 0.000 0.978 175 D CA 0.800 54.849 54.000 0.082 0.000 0.829 175 D CB -0.625 40.215 40.800 0.067 0.000 0.981 175 D HN 0.603 nan 8.370 nan 0.000 0.464 176 W N 1.958 123.277 121.300 0.031 0.000 2.338 176 W HA -0.218 4.446 4.660 0.005 0.000 0.304 176 W C 2.348 178.992 176.519 0.209 0.000 1.212 176 W CA 2.538 59.954 57.345 0.117 0.000 1.264 176 W CB -0.200 29.266 29.460 0.009 0.000 1.142 176 W HN -0.027 nan 8.180 nan 0.000 0.512 177 A N 0.547 123.605 122.820 0.397 0.000 1.883 177 A HA -0.128 4.195 4.320 0.005 0.000 0.217 177 A C 2.068 179.690 177.584 0.064 0.000 1.186 177 A CA 2.651 54.843 52.037 0.258 0.000 0.624 177 A CB -1.601 17.513 19.000 0.190 0.000 0.822 177 A HN 0.418 nan 8.150 nan 0.000 0.444 178 A N -0.279 122.563 122.820 0.036 0.000 1.933 178 A HA 0.150 4.473 4.320 0.005 0.000 0.218 178 A C 2.464 179.973 177.584 -0.126 0.000 1.175 178 A CA 2.099 54.122 52.037 -0.023 0.000 0.628 178 A CB -0.938 18.058 19.000 -0.007 0.000 0.814 178 A HN 1.106 nan 8.150 nan 0.000 0.444 179 A N -1.172 121.520 122.820 -0.214 0.000 2.015 179 A HA -0.086 4.237 4.320 0.005 0.000 0.219 179 A C 1.728 178.874 177.584 -0.729 0.000 1.163 179 A CA 1.688 53.458 52.037 -0.446 0.000 0.646 179 A CB -0.629 18.050 19.000 -0.535 0.000 0.806 179 A HN 0.685 nan 8.150 nan 0.000 0.448 180 H N -0.780 118.004 119.070 -0.477 0.000 2.586 180 H HA 0.175 4.734 4.556 0.005 0.000 0.273 180 H C -0.310 174.890 175.328 -0.213 0.000 0.997 180 H CA 0.228 55.994 56.048 -0.470 0.000 1.177 180 H CB 0.462 29.650 29.762 -0.956 0.000 1.471 180 H HN 0.384 nan 8.280 nan 0.000 0.538 181 D N -0.218 120.133 120.400 -0.082 0.000 3.041 181 D HA -0.150 4.493 4.640 0.005 0.000 0.220 181 D C -0.544 175.778 176.300 0.037 0.000 1.157 181 D CA 0.433 54.421 54.000 -0.021 0.000 0.876 181 D CB -1.602 39.181 40.800 -0.028 0.000 1.107 181 D HN 0.175 nan 8.370 nan 0.000 0.422 182 V N 0.975 120.930 119.914 0.069 0.000 2.461 182 V HA 0.123 4.246 4.120 0.005 0.000 0.275 182 V C 0.918 177.068 176.094 0.093 0.000 1.047 182 V CA -0.370 61.992 62.300 0.104 0.000 0.955 182 V CB 1.750 33.676 31.823 0.172 0.000 0.988 182 V HN -0.086 nan 8.190 nan 0.000 0.471 183 K N 4.261 124.714 120.400 0.088 0.000 2.202 183 K HA 0.454 4.777 4.320 0.005 0.000 0.264 183 K C -0.507 176.146 176.600 0.087 0.000 1.010 183 K CA -0.497 55.849 56.287 0.097 0.000 0.940 183 K CB 1.279 33.837 32.500 0.097 0.000 0.983 183 K HN 0.350 nan 8.250 nan 0.000 0.475 184 I N 2.345 122.974 120.570 0.097 0.000 2.339 184 I HA 0.174 4.346 4.170 0.005 0.000 0.290 184 I C 0.276 176.435 176.117 0.070 0.000 0.994 184 I CA -0.344 60.953 61.300 -0.006 0.000 1.191 184 I CB 1.087 38.927 38.000 -0.267 0.000 1.343 184 I HN 0.414 nan 8.210 nan 0.000 0.458 185 E N 4.386 124.648 120.200 0.103 0.000 2.081 185 E HA 0.268 4.621 4.350 0.005 0.000 0.276 185 E C -0.559 176.118 176.600 0.129 0.000 0.950 185 E CA -0.351 56.215 56.400 0.277 0.000 0.776 185 E CB 1.226 31.248 29.700 0.536 0.000 1.094 185 E HN 0.407 nan 8.360 nan 0.000 0.402 186 S N 4.893 120.556 115.700 -0.062 0.000 2.405 186 S HA 0.128 4.601 4.470 0.005 0.000 0.291 186 S C -0.226 174.256 174.600 -0.197 0.000 1.137 186 S CA -0.810 57.300 58.200 -0.150 0.000 1.061 186 S CB 0.004 63.172 63.200 -0.053 0.000 1.001 186 S HN 0.432 nan 8.310 nan 0.000 0.507 187 W N 1.142 122.402 121.300 -0.066 0.000 2.381 187 W HA 0.533 5.196 4.660 0.006 0.000 0.329 187 W C 0.552 177.116 176.519 0.074 0.000 1.157 187 W CA -0.802 56.545 57.345 0.004 0.000 1.240 187 W CB 0.263 29.819 29.460 0.159 0.000 1.199 187 W HN 0.899 nan 8.180 nan 0.000 0.579 188 G N 3.584 112.669 108.800 0.475 0.000 2.273 188 G HA2 -0.299 3.663 3.960 0.005 0.000 0.280 188 G HA3 -0.299 3.663 3.960 0.005 0.000 0.280 188 G C -0.870 174.163 174.900 0.221 0.000 1.047 188 G CA -0.004 45.312 45.100 0.360 0.000 0.869 188 G HN 0.529 nan 8.290 nan 0.000 0.502 189 P HA -0.124 nan 4.420 nan 0.000 0.218 189 P C 1.455 178.905 177.300 0.251 0.000 1.146 189 P CA 1.048 64.146 63.100 -0.003 0.000 0.813 189 P CB 0.062 31.502 31.700 -0.434 0.000 0.778 190 L N -2.092 119.198 121.223 0.111 0.000 2.818 190 L HA 0.406 4.749 4.340 0.005 0.000 0.243 190 L C 1.480 178.201 176.870 -0.248 0.000 1.185 190 L CA 0.319 55.167 54.840 0.014 0.000 0.988 190 L CB -0.662 41.436 42.059 0.065 0.000 1.292 190 L HN 0.066 nan 8.230 nan 0.000 0.519 191 G N -0.073 108.577 108.800 -0.251 0.000 2.189 191 G HA2 -0.388 3.575 3.960 0.005 0.000 0.267 191 G HA3 -0.388 3.575 3.960 0.005 0.000 0.267 191 G C 0.612 175.378 174.900 -0.223 0.000 0.975 191 G CA 0.502 45.315 45.100 -0.479 0.000 0.644 191 G HN 0.528 nan 8.290 nan 0.000 0.537 192 Q N -2.513 117.231 119.800 -0.094 0.000 2.468 192 Q HA -0.216 4.126 4.340 0.005 0.000 0.256 192 Q C 1.792 177.747 176.000 -0.075 0.000 0.984 192 Q CA 1.770 57.572 55.803 -0.002 0.000 1.110 192 Q CB -1.720 27.092 28.738 0.123 0.000 1.527 192 Q HN 2.425 nan 8.270 nan 0.000 0.535 193 G N -0.264 108.404 108.800 -0.219 0.000 2.168 193 G HA2 -0.386 3.576 3.960 0.005 0.000 0.263 193 G HA3 -0.386 3.576 3.960 0.005 0.000 0.263 193 G C 0.614 175.404 174.900 -0.183 0.000 0.977 193 G CA 0.807 45.760 45.100 -0.245 0.000 0.659 193 G HN 0.439 nan 8.290 nan 0.000 0.533 194 K N -0.998 119.324 120.400 -0.130 0.000 2.439 194 K HA 0.187 4.510 4.320 0.005 0.000 0.197 194 K C 0.780 177.434 176.600 0.090 0.000 1.041 194 K CA 1.303 57.595 56.287 0.008 0.000 0.970 194 K CB 0.025 32.574 32.500 0.081 0.000 0.773 194 K HN 0.880 nan 8.250 nan 0.000 0.479 195 Y N -2.845 117.362 120.300 -0.155 0.000 2.670 195 Y HA 0.310 4.863 4.550 0.004 0.000 0.334 195 Y C -1.321 174.474 175.900 -0.174 0.000 1.185 195 Y CA -2.163 55.856 58.100 -0.135 0.000 1.053 195 Y CB 0.626 39.021 38.460 -0.109 0.000 1.298 195 Y HN -0.253 nan 8.280 nan 0.000 0.459 196 D N 1.812 122.206 120.400 -0.011 0.000 2.545 196 D HA 0.095 4.738 4.640 0.005 0.000 0.227 196 D C 0.418 176.642 176.300 -0.127 0.000 1.150 196 D CA 0.141 54.078 54.000 -0.104 0.000 1.046 196 D CB 0.377 41.180 40.800 0.006 0.000 1.098 196 D HN 0.668 nan 8.370 nan 0.000 0.502 197 L N 3.066 123.973 121.223 -0.526 0.000 2.127 197 L HA 0.107 4.450 4.340 0.005 0.000 0.203 197 L C 1.377 178.183 176.870 -0.106 0.000 1.080 197 L CA 1.402 55.996 54.840 -0.411 0.000 0.768 197 L CB -0.424 41.129 42.059 -0.844 0.000 0.924 197 L HN 0.197 nan 8.230 nan 0.000 0.444 198 F N 0.304 120.170 119.950 -0.140 0.000 2.494 198 F HA 0.102 4.632 4.527 0.005 0.000 0.298 198 F C 2.352 178.120 175.800 -0.052 0.000 1.106 198 F CA 0.590 58.537 58.000 -0.088 0.000 1.452 198 F CB -1.615 37.332 39.000 -0.089 0.000 1.085 198 F HN 0.238 nan 8.300 nan 0.000 0.569 199 G N -0.698 108.170 108.800 0.114 0.000 2.838 199 G HA2 0.266 4.229 3.960 0.005 0.000 0.210 199 G HA3 0.266 4.229 3.960 0.005 0.000 0.210 199 G C 0.778 175.712 174.900 0.056 0.000 1.153 199 G CA 0.346 45.490 45.100 0.072 0.000 0.778 199 G HN 0.384 nan 8.290 nan 0.000 0.539 200 A N 0.792 123.647 122.820 0.058 0.000 2.546 200 A HA 0.245 4.568 4.320 0.005 0.000 0.243 200 A C 1.485 179.087 177.584 0.030 0.000 1.063 200 A CA 0.201 52.263 52.037 0.042 0.000 0.757 200 A CB 0.416 19.438 19.000 0.036 0.000 0.991 200 A HN 0.250 nan 8.150 nan 0.000 0.503 201 E N 2.638 122.850 120.200 0.020 0.000 2.106 201 E HA -0.123 4.230 4.350 0.005 0.000 0.192 201 E C -0.817 175.790 176.600 0.011 0.000 0.984 201 E CA 1.679 58.089 56.400 0.016 0.000 0.806 201 E CB -0.861 28.848 29.700 0.014 0.000 0.750 201 E HN 0.553 nan 8.360 nan 0.000 0.458 202 P HA -0.083 nan 4.420 nan 0.000 0.218 202 P C 1.708 179.004 177.300 -0.007 0.000 1.149 202 P CA 0.831 63.927 63.100 -0.008 0.000 0.817 202 P CB 0.008 31.687 31.700 -0.036 0.000 0.785 203 V N 0.156 120.064 119.914 -0.010 0.000 2.323 203 V HA -0.210 3.913 4.120 0.005 0.000 0.244 203 V C 2.622 178.733 176.094 0.028 0.000 1.041 203 V CA 2.645 64.948 62.300 0.006 0.000 1.025 203 V CB -2.183 29.659 31.823 0.032 0.000 0.656 203 V HN 0.256 nan 8.190 nan 0.000 0.451 204 T N -0.591 113.980 114.554 0.027 0.000 2.788 204 T HA -0.121 4.232 4.350 0.005 0.000 0.268 204 T C 1.956 176.670 174.700 0.023 0.000 1.044 204 T CA 1.452 63.564 62.100 0.020 0.000 1.139 204 T CB -0.521 68.358 68.868 0.019 0.000 0.867 204 T HN 0.456 nan 8.240 nan 0.000 0.454 205 A N 1.934 124.770 122.820 0.028 0.000 1.902 205 A HA 0.320 4.643 4.320 0.005 0.000 0.217 205 A C 2.802 180.425 177.584 0.064 0.000 1.181 205 A CA 1.872 53.929 52.037 0.034 0.000 0.623 205 A CB -1.349 17.668 19.000 0.029 0.000 0.818 205 A HN 0.736 nan 8.150 nan 0.000 0.443 206 A N -0.303 122.573 122.820 0.092 0.000 1.897 206 A HA 0.254 4.577 4.320 0.005 0.000 0.215 206 A C 2.497 180.222 177.584 0.234 0.000 1.181 206 A CA 1.852 53.999 52.037 0.183 0.000 0.620 206 A CB -0.960 18.131 19.000 0.152 0.000 0.821 206 A HN 0.978 nan 8.150 nan 0.000 0.443 207 A N 0.021 122.911 122.820 0.117 0.000 1.877 207 A HA 0.168 4.490 4.320 0.005 0.000 0.216 207 A C 2.518 180.119 177.584 0.029 0.000 1.186 207 A CA 2.118 54.189 52.037 0.056 0.000 0.620 207 A CB -1.083 17.909 19.000 -0.013 0.000 0.822 207 A HN 1.041 nan 8.150 nan 0.000 0.443 208 A N -0.169 122.661 122.820 0.017 0.000 1.933 208 A HA 0.179 4.502 4.320 0.005 0.000 0.218 208 A C 2.402 179.970 177.584 -0.026 0.000 1.175 208 A CA 1.922 53.952 52.037 -0.012 0.000 0.628 208 A CB -0.962 18.031 19.000 -0.011 0.000 0.814 208 A HN 1.151 nan 8.150 nan 0.000 0.444 209 A N -1.741 121.074 122.820 -0.008 0.000 2.178 209 A HA -0.055 4.268 4.320 0.005 0.000 0.218 209 A C 1.485 178.851 177.584 -0.363 0.000 1.157 209 A CA 1.750 53.709 52.037 -0.130 0.000 0.689 209 A CB -0.593 18.357 19.000 -0.083 0.000 0.787 209 A HN 0.712 nan 8.150 nan 0.000 0.465 210 H N -2.687 116.369 119.070 -0.022 0.000 3.398 210 H HA 0.377 4.936 4.556 0.005 0.000 0.260 210 H C 1.172 176.408 175.328 -0.153 0.000 1.189 210 H CA 0.185 56.198 56.048 -0.057 0.000 1.145 210 H CB 0.678 30.436 29.762 -0.007 0.000 1.599 210 H HN 0.501 nan 8.280 nan 0.000 0.615 211 G N 1.569 110.334 108.800 -0.058 0.000 2.225 211 G HA2 -0.257 3.706 3.960 0.005 0.000 0.264 211 G HA3 -0.257 3.706 3.960 0.005 0.000 0.264 211 G C -0.145 174.659 174.900 -0.160 0.000 1.060 211 G CA 0.151 45.195 45.100 -0.093 0.000 0.833 211 G HN 0.163 nan 8.290 nan 0.000 0.498 212 K N -0.386 119.902 120.400 -0.186 0.000 2.395 212 K HA 0.735 5.058 4.320 0.005 0.000 0.245 212 K C 0.752 177.250 176.600 -0.170 0.000 1.017 212 K CA -0.017 56.110 56.287 -0.266 0.000 0.852 212 K CB 1.265 33.447 32.500 -0.530 0.000 1.311 212 K HN 0.424 nan 8.250 nan 0.000 0.452 213 T N -2.106 112.341 114.554 -0.178 0.000 2.874 213 T HA 0.245 4.598 4.350 0.005 0.000 0.281 213 T C -1.856 172.727 174.700 -0.195 0.000 0.994 213 T CA -1.509 60.479 62.100 -0.186 0.000 1.015 213 T CB 0.994 69.728 68.868 -0.223 0.000 1.028 213 T HN 0.109 nan 8.240 nan 0.000 0.523 214 P HA -0.036 nan 4.420 nan 0.000 0.215 214 P C 1.765 178.897 177.300 -0.280 0.000 1.157 214 P CA 1.660 64.618 63.100 -0.236 0.000 0.863 214 P CB -0.477 31.071 31.700 -0.253 0.000 0.787 215 A N -0.017 122.405 122.820 -0.664 0.000 1.892 215 A HA -0.315 4.008 4.320 0.005 0.000 0.218 215 A C 2.318 179.864 177.584 -0.063 0.000 1.188 215 A CA 2.114 53.916 52.037 -0.391 0.000 0.631 215 A CB -1.591 17.110 19.000 -0.500 0.000 0.822 215 A HN 0.217 nan 8.150 nan 0.000 0.447 216 Q N -0.953 118.798 119.800 -0.082 0.000 2.084 216 Q HA -0.121 4.222 4.340 0.005 0.000 0.202 216 Q C 2.455 178.579 176.000 0.207 0.000 0.978 216 Q CA 1.460 57.294 55.803 0.052 0.000 0.844 216 Q CB -0.397 28.323 28.738 -0.030 0.000 0.898 216 Q HN 0.710 nan 8.270 nan 0.000 0.426 217 A N 0.202 123.113 122.820 0.151 0.000 1.933 217 A HA -0.133 4.190 4.320 0.005 0.000 0.218 217 A C 2.311 180.007 177.584 0.187 0.000 1.175 217 A CA 1.275 53.440 52.037 0.214 0.000 0.628 217 A CB -0.616 18.464 19.000 0.133 0.000 0.814 217 A HN 0.216 nan 8.150 nan 0.000 0.444 218 V N 0.123 120.141 119.914 0.173 0.000 2.358 218 V HA -0.240 3.883 4.120 0.005 0.000 0.246 218 V C 2.560 178.910 176.094 0.426 0.000 1.047 218 V CA 1.835 64.281 62.300 0.244 0.000 1.035 218 V CB -0.716 31.264 31.823 0.262 0.000 0.658 218 V HN 0.569 nan 8.190 nan 0.000 0.452 219 L N -0.397 121.007 121.223 0.301 0.000 2.042 219 L HA -0.224 4.119 4.340 0.005 0.000 0.210 219 L C 2.759 179.733 176.870 0.172 0.000 1.076 219 L CA 1.797 56.785 54.840 0.246 0.000 0.749 219 L CB -0.575 41.547 42.059 0.106 0.000 0.893 219 L HN 0.269 nan 8.230 nan 0.000 0.432 220 R N -0.264 120.278 120.500 0.069 0.000 2.105 220 R HA -0.250 4.093 4.340 0.005 0.000 0.239 220 R C 2.019 178.289 176.300 -0.049 0.000 1.135 220 R CA 1.772 57.778 56.100 -0.156 0.000 0.967 220 R CB -0.844 29.196 30.300 -0.433 0.000 0.861 220 R HN 0.486 nan 8.270 nan 0.000 0.442 221 W N 0.155 121.389 121.300 -0.111 0.000 2.355 221 W HA -0.205 4.458 4.660 0.004 0.000 0.309 221 W C 1.733 178.131 176.519 -0.201 0.000 1.206 221 W CA 2.197 59.453 57.345 -0.148 0.000 1.284 221 W CB -0.463 28.932 29.460 -0.107 0.000 1.145 221 W HN 0.286 nan 8.180 nan 0.000 0.502 222 H N 0.098 119.155 119.070 -0.021 0.000 2.319 222 H HA -0.198 4.361 4.556 0.005 0.000 0.299 222 H C 2.230 177.318 175.328 -0.399 0.000 1.092 222 H CA 2.905 58.801 56.048 -0.253 0.000 1.302 222 H CB -0.708 29.125 29.762 0.118 0.000 1.373 222 H HN 0.149 nan 8.280 nan 0.000 0.497 223 L N 0.122 121.303 121.223 -0.069 0.000 1.989 223 L HA -0.270 4.073 4.340 0.005 0.000 0.211 223 L C 2.473 179.198 176.870 -0.241 0.000 1.071 223 L CA 1.590 56.362 54.840 -0.115 0.000 0.749 223 L CB -0.520 41.485 42.059 -0.090 0.000 0.890 223 L HN 0.338 nan 8.230 nan 0.000 0.431 224 Q N -0.023 119.601 119.800 -0.294 0.000 2.170 224 Q HA -0.212 4.131 4.340 0.005 0.000 0.203 224 Q C 2.011 177.756 176.000 -0.425 0.000 0.976 224 Q CA 1.340 56.958 55.803 -0.308 0.000 0.858 224 Q CB 0.004 28.585 28.738 -0.261 0.000 0.907 224 Q HN 0.444 nan 8.270 nan 0.000 0.433 225 K N -1.054 118.921 120.400 -0.708 0.000 2.486 225 K HA 0.026 4.348 4.320 0.005 0.000 0.194 225 K C 0.894 176.938 176.600 -0.926 0.000 1.033 225 K CA 0.544 56.242 56.287 -0.981 0.000 1.004 225 K CB 0.405 31.911 32.500 -1.656 0.000 0.798 225 K HN 0.339 nan 8.250 nan 0.000 0.495 226 G N 0.898 109.328 108.800 -0.616 0.000 2.141 226 G HA2 -0.226 3.737 3.960 0.005 0.000 0.242 226 G HA3 -0.226 3.737 3.960 0.005 0.000 0.242 226 G C -0.109 174.751 174.900 -0.068 0.000 0.982 226 G CA -0.362 44.570 45.100 -0.279 0.000 0.662 226 G HN 0.103 nan 8.290 nan 0.000 0.527 227 F N -0.104 119.811 119.950 -0.058 0.000 2.370 227 F HA 0.674 5.204 4.527 0.005 0.000 0.319 227 F C 0.898 176.720 175.800 0.036 0.000 1.129 227 F CA -1.842 56.154 58.000 -0.006 0.000 1.109 227 F CB 0.829 39.831 39.000 0.003 0.000 1.262 227 F HN -0.044 nan 8.300 nan 0.000 0.534 228 V N 2.651 122.737 119.914 0.288 0.000 2.439 228 V HA 0.561 4.684 4.120 0.005 0.000 0.282 228 V C -0.274 175.872 176.094 0.088 0.000 1.039 228 V CA -0.726 61.722 62.300 0.246 0.000 0.913 228 V CB 1.279 33.306 31.823 0.340 0.000 0.983 228 V HN 0.647 nan 8.190 nan 0.000 0.460 229 V N 2.654 122.563 119.914 -0.008 0.000 2.769 229 V HA 0.797 4.920 4.120 0.005 0.000 0.312 229 V C -0.847 175.112 176.094 -0.225 0.000 1.061 229 V CA -0.800 61.267 62.300 -0.387 0.000 0.931 229 V CB 1.835 33.490 31.823 -0.280 0.000 1.010 229 V HN 0.744 nan 8.190 nan 0.000 0.433 230 F N 1.594 121.546 119.950 0.004 0.000 2.577 230 F HA 0.606 5.136 4.527 0.005 0.000 0.359 230 F C -2.728 173.082 175.800 0.016 0.000 1.535 230 F CA -2.214 55.775 58.000 -0.017 0.000 1.093 230 F CB -0.047 38.876 39.000 -0.128 0.000 1.613 230 F HN 0.365 nan 8.300 nan 0.000 0.558 231 P HA 0.189 nan 4.420 nan 0.000 0.267 231 P C 0.554 177.883 177.300 0.049 0.000 1.200 231 P CA 0.500 63.629 63.100 0.048 0.000 0.772 231 P CB 1.038 32.784 31.700 0.077 0.000 0.855 232 G N 0.894 109.710 108.800 0.026 0.000 2.400 232 G HA2 0.569 4.532 3.960 0.005 0.000 0.301 232 G HA3 0.569 4.532 3.960 0.005 0.000 0.301 232 G C -0.774 174.157 174.900 0.052 0.000 1.154 232 G CA -0.321 44.743 45.100 -0.058 0.000 0.852 232 G HN 0.777 nan 8.290 nan 0.000 0.511 233 S N -0.957 114.803 115.700 0.100 0.000 2.675 233 S HA 0.231 4.704 4.470 0.005 0.000 0.297 233 S C 0.052 174.794 174.600 0.237 0.000 1.035 233 S CA -0.031 58.287 58.200 0.197 0.000 0.852 233 S CB 1.034 64.393 63.200 0.265 0.000 1.051 233 S HN 1.671 nan 8.310 nan 0.000 0.451 234 V N -0.999 119.002 119.914 0.146 0.000 3.635 234 V HA 0.474 4.597 4.120 0.005 0.000 0.266 234 V C 0.839 176.959 176.094 0.042 0.000 1.316 234 V CA 0.471 62.831 62.300 0.100 0.000 1.060 234 V CB -0.365 31.494 31.823 0.060 0.000 0.820 234 V HN 0.951 nan 8.190 nan 0.000 0.447 235 R N 1.649 122.165 120.500 0.026 0.000 2.316 235 R HA 0.281 4.623 4.340 0.005 0.000 0.314 235 R C 1.531 177.808 176.300 -0.039 0.000 1.069 235 R CA -0.256 55.803 56.100 -0.068 0.000 0.959 235 R CB 0.588 30.739 30.300 -0.249 0.000 0.987 235 R HN 0.418 nan 8.270 nan 0.000 0.446 236 R N 3.148 123.625 120.500 -0.039 0.000 2.127 236 R HA -0.224 4.119 4.340 0.005 0.000 0.238 236 R C 1.532 177.837 176.300 0.009 0.000 1.134 236 R CA 2.223 58.319 56.100 -0.007 0.000 0.975 236 R CB 0.001 30.294 30.300 -0.012 0.000 0.865 236 R HN 0.841 nan 8.270 nan 0.000 0.447 237 E N -0.555 119.611 120.200 -0.056 0.000 2.077 237 E HA -0.230 4.123 4.350 0.005 0.000 0.193 237 E C 1.423 178.072 176.600 0.082 0.000 0.989 237 E CA 1.639 58.013 56.400 -0.042 0.000 0.800 237 E CB -0.072 29.545 29.700 -0.139 0.000 0.746 237 E HN 0.653 nan 8.360 nan 0.000 0.452 238 H N -0.299 118.805 119.070 0.056 0.000 2.436 238 H HA 0.041 4.599 4.556 0.004 0.000 0.294 238 H C 2.222 177.628 175.328 0.130 0.000 1.048 238 H CA 0.461 56.555 56.048 0.076 0.000 1.353 238 H CB 0.294 30.104 29.762 0.080 0.000 1.414 238 H HN 0.164 nan 8.280 nan 0.000 0.536 239 L N 0.935 122.309 121.223 0.252 0.000 1.994 239 L HA -0.199 4.144 4.340 0.005 0.000 0.208 239 L C 2.177 179.260 176.870 0.356 0.000 1.071 239 L CA 1.668 56.682 54.840 0.289 0.000 0.745 239 L CB -0.357 41.786 42.059 0.140 0.000 0.892 239 L HN 0.469 nan 8.230 nan 0.000 0.431 240 E N -0.291 120.038 120.200 0.215 0.000 2.051 240 E HA -0.296 4.057 4.350 0.005 0.000 0.192 240 E C 1.945 178.621 176.600 0.127 0.000 0.991 240 E CA 1.323 57.812 56.400 0.147 0.000 0.799 240 E CB -0.148 29.606 29.700 0.090 0.000 0.748 240 E HN 0.494 nan 8.360 nan 0.000 0.449 241 E N 1.210 121.491 120.200 0.134 0.000 2.058 241 E HA -0.217 4.136 4.350 0.005 0.000 0.194 241 E C 1.800 178.458 176.600 0.097 0.000 0.997 241 E CA 1.254 57.712 56.400 0.097 0.000 0.801 241 E CB 0.059 29.826 29.700 0.112 0.000 0.746 241 E HN 0.119 nan 8.360 nan 0.000 0.450 242 N N 0.359 119.156 118.700 0.162 0.000 2.381 242 N HA -0.132 4.610 4.740 0.005 0.000 0.182 242 N C 1.587 177.188 175.510 0.151 0.000 1.025 242 N CA 0.537 53.690 53.050 0.171 0.000 0.888 242 N CB -0.116 38.529 38.487 0.263 0.000 0.965 242 N HN 0.203 nan 8.380 nan 0.000 0.438 243 L N 0.786 122.086 121.223 0.127 0.000 2.270 243 L HA 0.041 4.384 4.340 0.005 0.000 0.210 243 L C 0.438 177.379 176.870 0.118 0.000 1.104 243 L CA 0.999 55.865 54.840 0.044 0.000 0.804 243 L CB -0.220 41.765 42.059 -0.124 0.000 0.937 243 L HN -0.120 nan 8.230 nan 0.000 0.450 244 D N -0.668 119.780 120.400 0.081 0.000 2.934 244 D HA 0.060 4.703 4.640 0.005 0.000 0.237 244 D C 0.811 177.154 176.300 0.071 0.000 1.158 244 D CA 0.347 54.395 54.000 0.080 0.000 0.971 244 D CB -0.030 40.794 40.800 0.041 0.000 1.123 244 D HN 0.155 nan 8.370 nan 0.000 0.467 245 V N -1.737 118.154 119.914 -0.037 0.000 3.252 245 V HA 0.351 4.474 4.120 0.005 0.000 0.320 245 V C 0.637 176.418 176.094 -0.523 0.000 1.459 245 V CA -0.319 61.943 62.300 -0.064 0.000 1.095 245 V CB -1.042 30.637 31.823 -0.240 0.000 0.997 245 V HN 0.030 nan 8.190 nan 0.000 0.469 246 F N 0.132 120.158 119.950 0.126 0.000 2.695 246 F HA 0.410 4.940 4.527 0.004 0.000 0.303 246 F C 1.803 177.644 175.800 0.069 0.000 1.091 246 F CA 0.100 58.119 58.000 0.031 0.000 1.300 246 F CB 0.186 39.191 39.000 0.009 0.000 1.071 246 F HN 0.179 nan 8.300 nan 0.000 0.578 247 D N 0.428 120.996 120.400 0.280 0.000 2.224 247 D HA -0.062 4.581 4.640 0.005 0.000 0.205 247 D C 0.356 176.840 176.300 0.307 0.000 0.965 247 D CA 0.989 55.146 54.000 0.262 0.000 0.852 247 D CB 0.241 41.183 40.800 0.236 0.000 0.947 247 D HN 0.175 nan 8.370 nan 0.000 0.494 248 F N -0.451 119.484 119.950 -0.024 0.000 2.790 248 F HA 0.642 5.172 4.527 0.004 0.000 0.337 248 F C -1.746 173.991 175.800 -0.106 0.000 1.163 248 F CA -1.620 56.352 58.000 -0.047 0.000 0.997 248 F CB 0.640 39.598 39.000 -0.070 0.000 1.437 248 F HN -0.212 nan 8.300 nan 0.000 0.512 249 D N 0.046 120.258 120.400 -0.315 0.000 2.717 249 D HA 0.485 5.128 4.640 0.005 0.000 0.223 249 D C -1.706 174.370 176.300 -0.374 0.000 1.240 249 D CA -0.407 53.331 54.000 -0.437 0.000 0.801 249 D CB 1.497 42.173 40.800 -0.206 0.000 1.556 249 D HN 0.516 nan 8.370 nan 0.000 0.462 250 L N 1.081 122.106 121.223 -0.330 0.000 2.421 250 L HA 0.599 4.942 4.340 0.005 0.000 0.263 250 L C 1.120 177.989 176.870 -0.002 0.000 1.122 250 L CA -0.360 54.391 54.840 -0.148 0.000 0.804 250 L CB 1.205 43.219 42.059 -0.075 0.000 1.150 250 L HN 0.803 nan 8.230 nan 0.000 0.457 251 T N -2.800 111.815 114.554 0.100 0.000 2.849 251 T HA 0.176 4.529 4.350 0.005 0.000 0.284 251 T C 0.732 175.461 174.700 0.048 0.000 1.004 251 T CA -0.652 61.493 62.100 0.076 0.000 1.021 251 T CB 0.676 69.600 68.868 0.093 0.000 1.013 251 T HN 0.483 nan 8.240 nan 0.000 0.527 252 D N 0.827 121.245 120.400 0.030 0.000 2.149 252 D HA -0.066 4.577 4.640 0.005 0.000 0.198 252 D C 2.183 178.507 176.300 0.040 0.000 0.990 252 D CA 1.384 55.397 54.000 0.021 0.000 0.839 252 D CB -0.691 40.114 40.800 0.007 0.000 0.948 252 D HN 0.681 nan 8.370 nan 0.000 0.460 253 T N 0.758 115.339 114.554 0.044 0.000 2.746 253 T HA -0.136 4.216 4.350 0.005 0.000 0.267 253 T C 1.798 176.535 174.700 0.062 0.000 1.039 253 T CA 1.175 63.303 62.100 0.047 0.000 1.142 253 T CB -0.106 68.787 68.868 0.042 0.000 0.866 253 T HN 0.271 nan 8.240 nan 0.000 0.444 254 E N 0.296 120.543 120.200 0.078 0.000 2.051 254 E HA -0.056 4.297 4.350 0.005 0.000 0.192 254 E C 2.164 178.829 176.600 0.109 0.000 0.991 254 E CA 0.938 57.394 56.400 0.094 0.000 0.799 254 E CB -0.208 29.569 29.700 0.128 0.000 0.748 254 E HN 0.453 nan 8.360 nan 0.000 0.449 255 I N 1.014 121.662 120.570 0.129 0.000 2.179 255 I HA -0.283 3.890 4.170 0.005 0.000 0.242 255 I C 2.498 178.746 176.117 0.218 0.000 1.088 255 I CA 1.001 62.438 61.300 0.229 0.000 1.357 255 I CB -0.271 37.809 38.000 0.133 0.000 1.051 255 I HN 0.096 nan 8.210 nan 0.000 0.409 256 A N 0.640 123.533 122.820 0.121 0.000 1.940 256 A HA -0.236 4.086 4.320 0.005 0.000 0.219 256 A C 2.505 180.140 177.584 0.085 0.000 1.176 256 A CA 2.055 54.150 52.037 0.096 0.000 0.631 256 A CB -0.889 18.145 19.000 0.057 0.000 0.814 256 A HN 0.460 nan 8.150 nan 0.000 0.446 257 A N -0.424 122.435 122.820 0.064 0.000 1.930 257 A HA -0.019 4.304 4.320 0.005 0.000 0.217 257 A C 2.090 179.673 177.584 -0.002 0.000 1.175 257 A CA 1.459 53.515 52.037 0.031 0.000 0.627 257 A CB -0.509 18.506 19.000 0.025 0.000 0.815 257 A HN 0.497 nan 8.150 nan 0.000 0.443 258 I N -0.346 120.209 120.570 -0.026 0.000 2.439 258 I HA -0.169 4.004 4.170 0.005 0.000 0.251 258 I C 1.592 177.635 176.117 -0.123 0.000 1.139 258 I CA 1.061 62.232 61.300 -0.215 0.000 1.438 258 I CB -0.268 37.386 38.000 -0.577 0.000 1.085 258 I HN 0.182 nan 8.210 nan 0.000 0.427 259 D N 1.113 121.612 120.400 0.165 0.000 2.178 259 D HA -0.120 4.523 4.640 0.005 0.000 0.201 259 D C 2.211 178.578 176.300 0.112 0.000 0.980 259 D CA 1.284 55.441 54.000 0.262 0.000 0.842 259 D CB -0.066 40.894 40.800 0.266 0.000 0.948 259 D HN 0.317 nan 8.370 nan 0.000 0.472 260 A N 0.181 123.035 122.820 0.058 0.000 2.121 260 A HA -0.094 4.228 4.320 0.005 0.000 0.218 260 A C 2.078 179.670 177.584 0.014 0.000 1.154 260 A CA 0.640 52.697 52.037 0.033 0.000 0.679 260 A CB -0.550 18.465 19.000 0.024 0.000 0.795 260 A HN 0.182 nan 8.150 nan 0.000 0.458 261 M N -0.090 119.506 119.600 -0.008 0.000 2.446 261 M HA -0.077 4.405 4.480 0.005 0.000 0.263 261 M C 0.325 176.623 176.300 -0.004 0.000 1.066 261 M CA 0.557 55.846 55.300 -0.019 0.000 1.087 261 M CB -0.234 32.333 32.600 -0.055 0.000 1.406 261 M HN 0.248 nan 8.290 nan 0.000 0.459 262 D N 1.139 121.550 120.400 0.018 0.000 2.339 262 D HA 0.078 4.720 4.640 0.005 0.000 0.256 262 D C -1.593 174.718 176.300 0.019 0.000 1.214 262 D CA -1.897 52.118 54.000 0.026 0.000 0.877 262 D CB 1.140 41.964 40.800 0.041 0.000 1.111 262 D HN 0.022 nan 8.370 nan 0.000 0.478 263 P HA 0.010 nan 4.420 nan 0.000 0.222 263 P C 0.910 178.220 177.300 0.017 0.000 1.147 263 P CA 1.164 64.269 63.100 0.008 0.000 0.790 263 P CB 0.173 31.872 31.700 -0.002 0.000 0.780 264 G N 0.749 109.566 108.800 0.027 0.000 2.162 264 G HA2 -0.242 3.721 3.960 0.005 0.000 0.260 264 G HA3 -0.242 3.721 3.960 0.005 0.000 0.260 264 G C 0.388 175.306 174.900 0.030 0.000 0.976 264 G CA 0.588 45.703 45.100 0.024 0.000 0.655 264 G HN 0.528 nan 8.290 nan 0.000 0.533 265 D N -1.100 119.323 120.400 0.038 0.000 2.469 265 D HA 0.401 5.044 4.640 0.005 0.000 0.215 265 D C 1.697 178.032 176.300 0.057 0.000 1.154 265 D CA 0.622 54.643 54.000 0.034 0.000 0.832 265 D CB -0.431 40.378 40.800 0.014 0.000 1.008 265 D HN 1.484 nan 8.370 nan 0.000 0.506 266 G N 0.884 109.752 108.800 0.115 0.000 2.179 266 G HA2 -0.384 3.579 3.960 0.005 0.000 0.260 266 G HA3 -0.384 3.579 3.960 0.005 0.000 0.260 266 G C 1.238 176.150 174.900 0.020 0.000 0.977 266 G CA 0.840 46.052 45.100 0.186 0.000 0.641 266 G HN 0.659 nan 8.290 nan 0.000 0.533 267 S N -0.145 115.554 115.700 -0.002 0.000 2.474 267 S HA 0.208 4.680 4.470 0.005 0.000 0.235 267 S C 2.200 176.735 174.600 -0.109 0.000 0.997 267 S CA 1.503 59.668 58.200 -0.059 0.000 0.949 267 S CB -0.206 62.968 63.200 -0.043 0.000 0.766 267 S HN 1.508 nan 8.310 nan 0.000 0.517 268 G N 1.093 109.842 108.800 -0.084 0.000 2.920 268 G HA2 0.045 4.008 3.960 0.005 0.000 0.208 268 G HA3 0.045 4.008 3.960 0.005 0.000 0.208 268 G C 0.507 175.296 174.900 -0.185 0.000 1.159 268 G CA -0.635 44.389 45.100 -0.126 0.000 0.784 268 G HN 0.503 nan 8.290 nan 0.000 0.535 269 R N 0.302 120.502 120.500 -0.500 0.000 2.640 269 R HA 0.193 4.535 4.340 0.005 0.000 0.270 269 R C 1.320 177.480 176.300 -0.234 0.000 1.024 269 R CA 0.495 56.125 56.100 -0.784 0.000 1.085 269 R CB 0.880 30.560 30.300 -1.032 0.000 0.963 269 R HN 0.131 nan 8.270 nan 0.000 0.426 270 V N -0.252 119.638 119.914 -0.040 0.000 3.604 270 V HA 0.273 4.396 4.120 0.005 0.000 0.277 270 V C 0.362 176.545 176.094 0.149 0.000 1.399 270 V CA 0.363 62.712 62.300 0.081 0.000 1.034 270 V CB 0.938 32.845 31.823 0.141 0.000 0.824 270 V HN 0.550 nan 8.190 nan 0.000 0.439 271 S N -0.421 115.394 115.700 0.192 0.000 2.874 271 S HA 0.778 5.250 4.470 0.005 0.000 0.318 271 S C 0.450 175.244 174.600 0.322 0.000 1.109 271 S CA 0.006 58.414 58.200 0.347 0.000 0.878 271 S CB 1.223 64.844 63.200 0.701 0.000 1.307 271 S HN 0.831 nan 8.310 nan 0.000 0.592 272 G N 0.872 109.937 108.800 0.442 0.000 2.442 272 G HA2 0.297 4.260 3.960 0.005 0.000 0.249 272 G HA3 0.297 4.260 3.960 0.005 0.000 0.249 272 G C -0.577 174.618 174.900 0.491 0.000 1.263 272 G CA 0.024 45.341 45.100 0.363 0.000 0.846 272 G HN 0.633 nan 8.290 nan 0.000 0.555 273 H N 3.812 123.034 119.070 0.253 0.000 2.502 273 H HA 0.212 4.771 4.556 0.004 0.000 0.327 273 H C -1.429 174.085 175.328 0.310 0.000 1.099 273 H CA -1.868 54.344 56.048 0.274 0.000 1.323 273 H CB 2.383 32.230 29.762 0.140 0.000 1.450 273 H HN 0.192 nan 8.280 nan 0.000 0.502 274 P HA -0.151 nan 4.420 nan 0.000 0.217 274 P C 0.754 178.221 177.300 0.278 0.000 1.148 274 P CA 1.122 64.421 63.100 0.330 0.000 0.828 274 P CB 0.421 32.217 31.700 0.160 0.000 0.783 275 D N -0.934 119.778 120.400 0.519 0.000 2.348 275 D HA -0.081 4.561 4.640 0.005 0.000 0.216 275 D C 1.603 177.993 176.300 0.151 0.000 0.970 275 D CA 0.796 54.983 54.000 0.311 0.000 0.889 275 D CB 0.070 41.025 40.800 0.258 0.000 0.912 275 D HN 0.213 nan 8.370 nan 0.000 0.524 276 E N -0.204 120.082 120.200 0.143 0.000 2.372 276 E HA 0.072 4.425 4.350 0.005 0.000 0.201 276 E C 0.472 177.005 176.600 -0.112 0.000 0.938 276 E CA 0.079 56.489 56.400 0.015 0.000 0.944 276 E CB 0.760 30.479 29.700 0.031 0.000 0.937 276 E HN 0.024 nan 8.360 nan 0.000 0.495 277 V N 2.940 122.707 119.914 -0.245 0.000 2.470 277 V HA 0.285 4.407 4.120 0.005 0.000 0.276 277 V C 0.559 176.406 176.094 -0.411 0.000 1.040 277 V CA 0.378 62.358 62.300 -0.533 0.000 1.008 277 V CB -0.555 30.450 31.823 -1.362 0.000 0.990 277 V HN 0.487 nan 8.190 nan 0.000 0.477 278 D N 0.000 120.199 120.400 -0.336 0.000 6.856 278 D HA 0.000 4.643 4.640 0.005 0.000 0.175 278 D CA 0.000 53.839 54.000 -0.268 0.000 0.868 278 D CB 0.000 40.580 40.800 -0.367 0.000 0.688 278 D HN 0.000 nan 8.370 nan 0.000 0.683