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 1dbb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 54.000 54.000 0.001 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 V N 1.180 121.066 119.914 -0.047 0.000 2.398 2 V HA 0.260 4.381 4.120 0.001 0.000 0.286 2 V C 0.267 176.331 176.094 -0.050 0.000 1.026 2 V CA -0.733 61.512 62.300 -0.092 0.000 0.868 2 V CB 1.813 33.510 31.823 -0.210 0.000 0.982 2 V HN 0.372 nan 8.190 nan 0.000 0.443 3 V N 6.830 126.724 119.914 -0.033 0.000 2.488 3 V HA 0.332 4.453 4.120 0.001 0.000 0.277 3 V C 0.192 176.289 176.094 0.004 0.000 1.046 3 V CA -0.013 62.285 62.300 -0.003 0.000 0.986 3 V CB 1.197 33.020 31.823 0.000 0.000 0.989 3 V HN 0.702 nan 8.190 nan 0.000 0.475 4 M N 4.411 124.027 119.600 0.028 0.000 2.383 4 M HA 0.458 4.939 4.480 0.001 0.000 0.325 4 M C -0.316 176.025 176.300 0.068 0.000 1.092 4 M CA -0.169 55.155 55.300 0.040 0.000 0.961 4 M CB 1.684 34.303 32.600 0.032 0.000 1.672 4 M HN 0.507 nan 8.290 nan 0.000 0.438 5 T N 3.251 117.848 114.554 0.072 0.000 2.881 5 T HA 0.509 4.860 4.350 0.001 0.000 0.290 5 T C -0.647 174.111 174.700 0.097 0.000 1.000 5 T CA -0.542 61.604 62.100 0.077 0.000 0.978 5 T CB 2.087 70.987 68.868 0.053 0.000 0.997 5 T HN 0.518 nan 8.240 nan 0.000 0.443 6 Q N 2.145 122.009 119.800 0.106 0.000 2.351 6 Q HA 0.746 5.087 4.340 0.001 0.000 0.273 6 Q C -1.250 174.805 176.000 0.092 0.000 1.077 6 Q CA -0.983 54.896 55.803 0.126 0.000 0.843 6 Q CB 3.026 31.857 28.738 0.154 0.000 1.367 6 Q HN 0.511 nan 8.270 nan 0.000 0.449 7 I N 1.473 122.098 120.570 0.091 0.000 2.685 7 I HA 0.246 4.417 4.170 0.001 0.000 0.289 7 I C -2.428 173.720 176.117 0.053 0.000 1.292 7 I CA -1.387 59.948 61.300 0.058 0.000 1.050 7 I CB 2.295 40.322 38.000 0.045 0.000 1.301 7 I HN 0.431 nan 8.210 nan 0.000 0.425 8 P HA 0.288 nan 4.420 nan 0.000 0.323 8 P C 0.544 177.862 177.300 0.029 0.000 1.319 8 P CA -0.387 62.728 63.100 0.025 0.000 0.741 8 P CB 0.729 32.438 31.700 0.016 0.000 1.545 9 L N -1.824 119.409 121.223 0.017 0.000 2.347 9 L HA 0.160 4.500 4.340 0.001 0.000 0.196 9 L C 0.676 177.556 176.870 0.016 0.000 1.072 9 L CA 1.121 55.968 54.840 0.013 0.000 0.817 9 L CB -0.582 41.473 42.059 -0.006 0.000 1.029 9 L HN 0.201 nan 8.230 nan 0.000 0.478 10 S N 0.902 116.611 115.700 0.015 0.000 2.475 10 S HA 0.474 4.945 4.470 0.001 0.000 0.298 10 S C -0.629 173.997 174.600 0.043 0.000 1.119 10 S CA -0.311 57.912 58.200 0.038 0.000 1.085 10 S CB 2.291 65.516 63.200 0.041 0.000 1.028 10 S HN 0.046 nan 8.310 nan 0.000 0.489 11 L N 5.972 127.227 121.223 0.053 0.000 2.353 11 L HA 0.477 4.818 4.340 0.001 0.000 0.270 11 L C -2.524 174.386 176.870 0.067 0.000 1.003 11 L CA -2.259 52.605 54.840 0.039 0.000 0.862 11 L CB 1.055 43.117 42.059 0.006 0.000 1.221 11 L HN 0.312 nan 8.230 nan 0.000 0.430 12 P HA 0.074 nan 4.420 nan 0.000 0.262 12 P C -0.860 176.484 177.300 0.073 0.000 1.199 12 P CA 0.287 63.461 63.100 0.124 0.000 0.763 12 P CB 1.119 32.931 31.700 0.186 0.000 0.790 13 V N 4.097 124.045 119.914 0.057 0.000 3.007 13 V HA 0.309 4.430 4.120 0.001 0.000 0.311 13 V C -0.027 176.075 176.094 0.013 0.000 1.120 13 V CA -0.870 61.444 62.300 0.023 0.000 0.980 13 V CB 2.369 34.196 31.823 0.006 0.000 1.033 13 V HN 0.418 nan 8.190 nan 0.000 0.429 14 N N 2.762 121.462 118.700 0.000 0.000 2.434 14 N HA 0.455 5.195 4.740 0.001 0.000 0.272 14 N C -0.445 175.058 175.510 -0.013 0.000 1.040 14 N CA -0.581 52.465 53.050 -0.007 0.000 0.956 14 N CB 1.157 39.639 38.487 -0.009 0.000 1.108 14 N HN 0.366 nan 8.380 nan 0.000 0.481 15 L N 0.963 122.179 121.223 -0.012 0.000 2.517 15 L HA 0.036 4.376 4.340 0.001 0.000 0.294 15 L C 1.901 178.760 176.870 -0.019 0.000 1.264 15 L CA 1.069 55.902 54.840 -0.013 0.000 0.839 15 L CB -0.791 41.262 42.059 -0.009 0.000 1.098 15 L HN 0.917 nan 8.230 nan 0.000 0.525 16 G N 0.263 109.049 108.800 -0.023 0.000 2.205 16 G HA2 -0.295 3.666 3.960 0.001 0.000 0.269 16 G HA3 -0.295 3.666 3.960 0.001 0.000 0.269 16 G C 0.395 175.274 174.900 -0.035 0.000 0.977 16 G CA 0.634 45.718 45.100 -0.027 0.000 0.652 16 G HN 0.616 nan 8.290 nan 0.000 0.539 17 D N -0.474 119.903 120.400 -0.038 0.000 2.478 17 D HA 0.463 5.104 4.640 0.001 0.000 0.269 17 D C 0.812 177.074 176.300 -0.064 0.000 1.232 17 D CA -0.300 53.674 54.000 -0.043 0.000 1.059 17 D CB 0.245 41.025 40.800 -0.034 0.000 1.104 17 D HN 0.336 nan 8.370 nan 0.000 0.566 18 Q N -0.235 119.526 119.800 -0.066 0.000 2.354 18 Q HA 0.506 4.846 4.340 0.001 0.000 0.244 18 Q C -1.584 174.359 176.000 -0.095 0.000 0.969 18 Q CA -0.482 55.269 55.803 -0.086 0.000 0.885 18 Q CB 0.922 29.618 28.738 -0.070 0.000 1.241 18 Q HN 0.417 nan 8.270 nan 0.000 0.461 19 A N 2.069 124.810 122.820 -0.131 0.000 2.517 19 A HA 0.526 4.847 4.320 0.001 0.000 0.297 19 A C -1.355 176.126 177.584 -0.172 0.000 1.050 19 A CA -0.365 51.588 52.037 -0.139 0.000 0.694 19 A CB 1.979 20.884 19.000 -0.159 0.000 1.277 19 A HN 0.637 nan 8.150 nan 0.000 0.400 20 S N 2.143 117.754 115.700 -0.148 0.000 2.647 20 S HA 0.745 5.216 4.470 0.001 0.000 0.300 20 S C -0.941 173.568 174.600 -0.151 0.000 1.129 20 S CA -0.420 57.689 58.200 -0.151 0.000 1.029 20 S CB 0.316 63.460 63.200 -0.092 0.000 1.007 20 S HN 0.594 nan 8.310 nan 0.000 0.484 21 I N 3.151 123.593 120.570 -0.212 0.000 2.607 21 I HA 0.594 4.765 4.170 0.001 0.000 0.305 21 I C 0.196 176.307 176.117 -0.011 0.000 0.995 21 I CA -0.071 61.137 61.300 -0.154 0.000 1.148 21 I CB 2.275 40.087 38.000 -0.313 0.000 1.323 21 I HN 0.672 nan 8.210 nan 0.000 0.461 22 S N 2.504 118.278 115.700 0.122 0.000 2.548 22 S HA 0.683 5.154 4.470 0.001 0.000 0.286 22 S C -1.382 173.408 174.600 0.317 0.000 1.098 22 S CA -0.630 57.696 58.200 0.210 0.000 0.930 22 S CB 1.940 65.203 63.200 0.105 0.000 1.070 22 S HN 0.786 nan 8.310 nan 0.000 0.480 23 c N 3.058 121.876 118.600 0.364 0.000 2.888 23 c HA 0.938 5.509 4.570 0.001 0.000 0.308 23 c C -0.873 173.350 174.090 0.222 0.000 1.213 23 c CA -0.496 56.007 56.329 0.290 0.000 1.461 23 c CB 1.153 43.810 42.510 0.245 0.000 1.934 23 c HN 1.182 nan 8.230 nan 0.000 0.474 24 R N 2.637 123.226 120.500 0.148 0.000 2.781 24 R HA 0.902 5.243 4.340 0.001 0.000 0.269 24 R C -1.337 175.019 176.300 0.093 0.000 1.025 24 R CA -0.110 56.048 56.100 0.096 0.000 0.914 24 R CB 1.545 31.857 30.300 0.020 0.000 1.236 24 R HN 0.937 nan 8.270 nan 0.000 0.465 25 S N -0.285 115.454 115.700 0.066 0.000 2.599 25 S HA 0.315 4.786 4.470 0.001 0.000 0.287 25 S C 0.252 174.855 174.600 0.006 0.000 1.105 25 S CA -0.351 57.883 58.200 0.056 0.000 0.899 25 S CB 1.670 64.951 63.200 0.134 0.000 1.100 25 S HN 0.758 nan 8.310 nan 0.000 0.482 26 S N 1.398 117.086 115.700 -0.020 0.000 2.368 26 S HA -0.058 4.412 4.470 0.001 0.000 0.224 26 S C 1.113 175.688 174.600 -0.042 0.000 1.029 26 S CA 1.719 59.900 58.200 -0.032 0.000 0.988 26 S CB -0.437 62.738 63.200 -0.043 0.000 0.838 26 S HN 0.759 nan 8.310 nan 0.000 0.462 27 S N 0.881 116.593 115.700 0.021 0.000 2.917 27 S HA 0.151 4.622 4.470 0.001 0.000 0.269 27 S C 0.702 175.320 174.600 0.030 0.000 1.072 27 S CA -0.091 58.117 58.200 0.015 0.000 0.967 27 S CB -0.205 62.993 63.200 -0.002 0.000 0.906 27 S HN 0.729 nan 8.310 nan 0.000 0.463 28 N N 2.395 121.127 118.700 0.054 0.000 2.375 28 N HA 0.192 4.933 4.740 0.001 0.000 0.220 28 N C 0.947 176.492 175.510 0.058 0.000 1.170 28 N CA 0.719 53.806 53.050 0.061 0.000 0.833 28 N CB -0.121 38.418 38.487 0.086 0.000 1.069 28 N HN 0.504 nan 8.380 nan 0.000 0.479 29 G N 0.437 109.261 108.800 0.041 0.000 2.283 29 G HA2 -0.291 3.670 3.960 0.001 0.000 0.280 29 G HA3 -0.291 3.670 3.960 0.001 0.000 0.280 29 G C -0.337 174.561 174.900 -0.003 0.000 1.029 29 G CA 0.096 45.208 45.100 0.020 0.000 0.840 29 G HN 0.510 nan 8.290 nan 0.000 0.505 30 N N -0.733 117.966 118.700 -0.001 0.000 2.312 30 N HA 0.698 5.439 4.740 0.001 0.000 0.296 30 N C -0.401 174.955 175.510 -0.257 0.000 1.193 30 N CA 0.053 53.007 53.050 -0.159 0.000 0.773 30 N CB 1.784 40.161 38.487 -0.182 0.000 1.435 30 N HN 0.181 nan 8.380 nan 0.000 0.484 31 T N 0.238 114.488 114.554 -0.507 0.000 2.809 31 T HA 0.406 4.756 4.350 0.001 0.000 0.296 31 T C -0.684 173.601 174.700 -0.692 0.000 1.015 31 T CA -0.402 61.464 62.100 -0.390 0.000 0.954 31 T CB -0.084 68.647 68.868 -0.229 0.000 0.950 31 T HN 0.259 nan 8.240 nan 0.000 0.450 32 Y N 3.331 123.519 120.300 -0.188 0.000 2.880 32 Y HA 0.446 4.997 4.550 0.001 0.000 0.329 32 Y C 0.010 175.495 175.900 -0.692 0.000 1.156 32 Y CA -1.289 56.595 58.100 -0.361 0.000 1.348 32 Y CB 0.561 38.959 38.460 -0.105 0.000 1.280 32 Y HN 0.428 nan 8.280 nan 0.000 0.516 33 L N 4.975 125.719 121.223 -0.799 0.000 2.343 33 L HA 0.513 4.853 4.340 0.001 0.000 0.278 33 L C -1.196 175.202 176.870 -0.787 0.000 0.996 33 L CA -0.376 53.955 54.840 -0.848 0.000 0.831 33 L CB 0.708 42.135 42.059 -1.054 0.000 1.232 33 L HN 0.665 nan 8.230 nan 0.000 0.413 34 H N 2.808 121.651 119.070 -0.380 0.000 2.797 34 H HA 0.453 5.010 4.556 0.001 0.000 0.372 34 H C -1.612 173.458 175.328 -0.430 0.000 1.168 34 H CA -0.440 55.425 56.048 -0.305 0.000 1.163 34 H CB 1.631 31.247 29.762 -0.244 0.000 1.778 34 H HN 0.517 nan 8.280 nan 0.000 0.551 35 W N 1.903 123.087 121.300 -0.193 0.000 2.499 35 W HA 0.382 5.042 4.660 0.002 0.000 0.320 35 W C -1.229 175.141 176.519 -0.248 0.000 1.010 35 W CA -0.622 56.667 57.345 -0.093 0.000 1.267 35 W CB 0.860 30.340 29.460 0.033 0.000 1.316 35 W HN 0.485 nan 8.180 nan 0.000 0.431 36 Y N 2.919 123.507 120.300 0.480 0.000 2.403 36 Y HA 0.606 5.156 4.550 0.001 0.000 0.323 36 Y C 0.024 176.093 175.900 0.282 0.000 1.226 36 Y CA -1.228 57.074 58.100 0.337 0.000 1.235 36 Y CB 1.110 39.759 38.460 0.315 0.000 1.248 36 Y HN 0.192 nan 8.280 nan 0.000 0.489 37 L N 2.291 123.641 121.223 0.212 0.000 2.356 37 L HA 0.490 4.831 4.340 0.001 0.000 0.277 37 L C -0.985 175.903 176.870 0.030 0.000 0.996 37 L CA -0.713 54.056 54.840 -0.119 0.000 0.822 37 L CB 1.835 43.675 42.059 -0.365 0.000 1.256 37 L HN 0.713 nan 8.230 nan 0.000 0.413 38 Q N 4.136 123.974 119.800 0.065 0.000 2.425 38 Q HA 0.405 4.746 4.340 0.001 0.000 0.254 38 Q C -0.787 175.228 176.000 0.026 0.000 1.032 38 Q CA -0.499 55.378 55.803 0.123 0.000 0.798 38 Q CB 0.869 29.809 28.738 0.337 0.000 1.210 38 Q HN 0.723 nan 8.270 nan 0.000 0.491 39 K N 3.228 123.630 120.400 0.004 0.000 2.187 39 K HA 0.226 4.547 4.320 0.001 0.000 0.247 39 K C -2.157 174.455 176.600 0.019 0.000 1.019 39 K CA -1.423 54.864 56.287 -0.000 0.000 0.893 39 K CB 0.201 32.702 32.500 0.002 0.000 1.025 39 K HN 0.528 nan 8.250 nan 0.000 0.500 40 P HA -0.060 nan 4.420 nan 0.000 0.265 40 P C -0.155 177.158 177.300 0.022 0.000 1.193 40 P CA 0.267 63.381 63.100 0.023 0.000 0.765 40 P CB 0.249 31.961 31.700 0.020 0.000 0.823 41 G N 2.144 110.959 108.800 0.025 0.000 2.266 41 G HA2 -0.243 3.717 3.960 0.001 0.000 0.269 41 G HA3 -0.243 3.717 3.960 0.001 0.000 0.269 41 G C -0.077 174.831 174.900 0.014 0.000 0.863 41 G CA 0.416 45.527 45.100 0.019 0.000 1.268 41 G HN 0.712 nan 8.290 nan 0.000 0.426 42 Q N -1.204 118.606 119.800 0.016 0.000 2.870 42 Q HA 0.613 4.954 4.340 0.001 0.000 0.366 42 Q C -0.646 175.357 176.000 0.004 0.000 0.738 42 Q CA -0.677 55.133 55.803 0.011 0.000 0.870 42 Q CB 1.127 29.875 28.738 0.016 0.000 1.237 42 Q HN 0.381 nan 8.270 nan 0.000 0.497 43 S N 1.355 117.058 115.700 0.004 0.000 2.513 43 S HA 0.583 5.054 4.470 0.001 0.000 0.299 43 S C -2.650 171.955 174.600 0.008 0.000 1.087 43 S CA -1.046 57.145 58.200 -0.014 0.000 1.012 43 S CB 1.606 64.795 63.200 -0.018 0.000 1.044 43 S HN 0.267 nan 8.310 nan 0.000 0.485 44 P HA 0.137 nan 4.420 nan 0.000 0.266 44 P C -0.967 176.408 177.300 0.126 0.000 1.193 44 P CA -0.122 63.015 63.100 0.062 0.000 0.770 44 P CB 0.345 31.989 31.700 -0.094 0.000 0.836 45 K N 2.758 123.280 120.400 0.203 0.000 2.502 45 K HA 0.298 4.619 4.320 0.001 0.000 0.254 45 K C -0.457 176.281 176.600 0.229 0.000 0.947 45 K CA -0.954 55.448 56.287 0.191 0.000 0.834 45 K CB 1.396 33.973 32.500 0.129 0.000 1.112 45 K HN 0.423 nan 8.250 nan 0.000 0.427 46 L N 5.203 126.530 121.223 0.173 0.000 2.667 46 L HA -0.086 4.255 4.340 0.001 0.000 0.278 46 L C 0.664 177.483 176.870 -0.084 0.000 1.217 46 L CA 0.737 55.471 54.840 -0.177 0.000 0.935 46 L CB 0.110 41.876 42.059 -0.489 0.000 1.193 46 L HN 0.728 nan 8.230 nan 0.000 0.493 47 L N 5.249 126.423 121.223 -0.082 0.000 2.286 47 L HA 0.137 4.478 4.340 0.001 0.000 0.203 47 L C 0.416 177.321 176.870 0.059 0.000 1.068 47 L CA 0.435 55.262 54.840 -0.022 0.000 0.811 47 L CB 0.226 42.226 42.059 -0.099 0.000 0.989 47 L HN 0.618 nan 8.230 nan 0.000 0.467 48 M N -0.482 119.181 119.600 0.104 0.000 2.371 48 M HA 0.342 4.823 4.480 0.001 0.000 0.287 48 M C -1.740 174.703 176.300 0.239 0.000 1.149 48 M CA -0.561 54.858 55.300 0.197 0.000 0.929 48 M CB 1.983 34.750 32.600 0.278 0.000 1.683 48 M HN 0.055 nan 8.290 nan 0.000 0.470 49 Y N 1.053 121.400 120.300 0.078 0.000 2.512 49 Y HA 0.708 5.259 4.550 0.001 0.000 0.348 49 Y C -0.448 175.485 175.900 0.055 0.000 0.990 49 Y CA -1.652 56.546 58.100 0.163 0.000 1.033 49 Y CB 1.366 39.915 38.460 0.148 0.000 1.259 49 Y HN 0.803 nan 8.280 nan 0.000 0.461 50 K N 3.227 123.626 120.400 -0.002 0.000 3.451 50 K HA -0.209 4.111 4.320 0.001 0.000 0.273 50 K C 0.273 176.731 176.600 -0.236 0.000 0.944 50 K CA 0.977 57.126 56.287 -0.229 0.000 0.734 50 K CB -1.225 31.160 32.500 -0.191 0.000 1.437 50 K HN 0.894 nan 8.250 nan 0.000 0.454 51 V N -2.977 116.812 119.914 -0.209 0.000 0.404 51 V HA -0.462 3.659 4.120 0.001 0.000 0.091 51 V C 1.063 177.164 176.094 0.011 0.000 2.708 51 V CA 2.580 64.822 62.300 -0.098 0.000 3.794 51 V CB -1.027 30.762 31.823 -0.057 0.000 1.058 51 V HN 0.702 nan 8.190 nan 0.000 1.110 52 S N -1.932 113.726 115.700 -0.070 0.000 2.817 52 S HA 0.258 4.728 4.470 0.001 0.000 0.262 52 S C 0.142 174.678 174.600 -0.107 0.000 1.051 52 S CA -0.207 57.964 58.200 -0.048 0.000 1.185 52 S CB 0.461 63.634 63.200 -0.045 0.000 1.152 52 S HN 0.647 nan 8.310 nan 0.000 0.653 53 N N 2.450 120.998 118.700 -0.254 0.000 2.443 53 N HA 0.406 5.147 4.740 0.001 0.000 0.295 53 N C -0.263 175.129 175.510 -0.196 0.000 1.076 53 N CA -0.345 52.488 53.050 -0.361 0.000 0.919 53 N CB 1.302 39.258 38.487 -0.886 0.000 1.176 53 N HN 0.233 nan 8.380 nan 0.000 0.487 54 R N 0.416 120.890 120.500 -0.043 0.000 2.541 54 R HA 0.388 4.729 4.340 0.001 0.000 0.254 54 R C 0.140 176.576 176.300 0.228 0.000 1.130 54 R CA -0.524 55.629 56.100 0.088 0.000 1.152 54 R CB 0.574 30.917 30.300 0.072 0.000 1.222 54 R HN 0.380 nan 8.270 nan 0.000 0.579 55 F N -0.011 119.942 119.950 0.006 0.000 2.282 55 F HA 0.338 4.866 4.527 0.001 0.000 0.289 55 F C -0.293 175.408 175.800 -0.166 0.000 0.959 55 F CA -1.590 56.358 58.000 -0.086 0.000 1.129 55 F CB 0.212 39.212 39.000 0.001 0.000 1.864 55 F HN 0.216 nan 8.300 nan 0.000 0.569 56 Y N -0.191 119.912 120.300 -0.327 0.000 2.446 56 Y HA 0.554 5.105 4.550 0.001 0.000 0.338 56 Y C 0.878 176.677 175.900 -0.168 0.000 1.055 56 Y CA -0.597 57.367 58.100 -0.226 0.000 1.101 56 Y CB 1.257 39.529 38.460 -0.314 0.000 1.221 56 Y HN 0.727 nan 8.280 nan 0.000 0.460 57 G N -0.383 108.476 108.800 0.098 0.000 3.211 57 G HA2 -0.269 3.691 3.960 0.001 0.000 0.206 57 G HA3 -0.269 3.691 3.960 0.001 0.000 0.206 57 G C -0.276 174.666 174.900 0.069 0.000 1.418 57 G CA -0.376 44.760 45.100 0.059 0.000 0.958 57 G HN 0.628 nan 8.290 nan 0.000 0.567 58 V N 4.986 124.942 119.914 0.069 0.000 2.832 58 V HA 0.295 4.416 4.120 0.001 0.000 0.299 58 V C -0.559 175.598 176.094 0.104 0.000 1.201 58 V CA 0.812 63.145 62.300 0.056 0.000 1.325 58 V CB 0.470 32.312 31.823 0.032 0.000 0.871 58 V HN 0.652 nan 8.190 nan 0.000 0.509 59 P HA 0.403 nan 4.420 nan 0.000 0.288 59 P C 0.107 177.523 177.300 0.194 0.000 1.297 59 P CA -0.671 62.528 63.100 0.165 0.000 0.864 59 P CB 1.211 33.003 31.700 0.153 0.000 1.237 60 D N -0.120 120.348 120.400 0.114 0.000 2.263 60 D HA -0.230 4.410 4.640 0.001 0.000 0.193 60 D C 1.834 178.167 176.300 0.055 0.000 1.013 60 D CA 1.661 55.703 54.000 0.072 0.000 0.892 60 D CB -0.438 40.386 40.800 0.040 0.000 0.909 60 D HN 0.368 nan 8.370 nan 0.000 0.449 61 R N -1.249 119.283 120.500 0.054 0.000 2.303 61 R HA 0.012 4.353 4.340 0.001 0.000 0.225 61 R C -0.128 176.010 176.300 -0.270 0.000 1.114 61 R CA 0.456 56.492 56.100 -0.108 0.000 1.007 61 R CB -0.013 30.194 30.300 -0.156 0.000 0.861 61 R HN 0.133 nan 8.270 nan 0.000 0.471 62 F N -1.230 118.709 119.950 -0.018 0.000 2.507 62 F HA 0.404 4.932 4.527 0.001 0.000 0.327 62 F C 0.330 176.100 175.800 -0.049 0.000 1.068 62 F CA -0.366 57.609 58.000 -0.043 0.000 0.965 62 F CB 2.018 41.009 39.000 -0.014 0.000 1.192 62 F HN -0.123 nan 8.300 nan 0.000 0.476 63 S N 0.133 115.885 115.700 0.087 0.000 2.636 63 S HA 0.928 5.399 4.470 0.001 0.000 0.266 63 S C -0.886 173.714 174.600 0.000 0.000 1.147 63 S CA -0.528 57.687 58.200 0.025 0.000 0.815 63 S CB 1.577 64.764 63.200 -0.021 0.000 1.119 63 S HN 1.255 nan 8.310 nan 0.000 0.470 64 G N -0.670 108.147 108.800 0.028 0.000 2.523 64 G HA2 0.719 4.680 3.960 0.001 0.000 0.291 64 G HA3 0.719 4.680 3.960 0.001 0.000 0.291 64 G C -1.225 173.740 174.900 0.109 0.000 1.450 64 G CA -0.058 45.095 45.100 0.088 0.000 0.790 64 G HN 1.293 nan 8.290 nan 0.000 0.496 65 S N -2.160 113.652 115.700 0.187 0.000 2.645 65 S HA 0.854 5.325 4.470 0.001 0.000 0.268 65 S C -0.145 174.613 174.600 0.263 0.000 1.110 65 S CA 0.838 59.136 58.200 0.163 0.000 0.823 65 S CB 1.145 64.400 63.200 0.091 0.000 1.091 65 S HN 2.799 nan 8.310 nan 0.000 0.466 66 G N 0.934 109.848 108.800 0.190 0.000 2.423 66 G HA2 0.409 4.369 3.960 0.001 0.000 0.684 66 G HA3 0.409 4.369 3.960 0.001 0.000 0.684 66 G C -0.948 174.026 174.900 0.124 0.000 1.309 66 G CA 0.114 45.281 45.100 0.111 0.000 0.950 66 G HN 1.876 nan 8.290 nan 0.000 0.587 67 S N -0.959 114.651 115.700 -0.150 0.000 2.546 67 S HA 0.870 5.341 4.470 0.001 0.000 0.272 67 S C 1.029 175.492 174.600 -0.227 0.000 1.140 67 S CA 0.776 58.939 58.200 -0.061 0.000 0.920 67 S CB 1.571 64.771 63.200 0.000 0.000 1.083 67 S HN 3.008 nan 8.310 nan 0.000 0.476 68 G N 2.034 110.840 108.800 0.010 0.000 4.039 68 G HA2 -0.386 3.575 3.960 0.001 0.000 0.220 68 G HA3 -0.386 3.575 3.960 0.001 0.000 0.220 68 G C 1.004 175.894 174.900 -0.017 0.000 1.391 68 G CA 1.415 46.533 45.100 0.030 0.000 0.920 68 G HN 1.749 nan 8.290 nan 0.000 0.599 69 T N -0.358 114.051 114.554 -0.243 0.000 2.964 69 T HA 0.409 4.760 4.350 0.001 0.000 0.249 69 T C -0.243 174.179 174.700 -0.464 0.000 1.000 69 T CA 1.362 63.335 62.100 -0.212 0.000 0.992 69 T CB 0.282 69.071 68.868 -0.132 0.000 1.087 69 T HN 0.359 nan 8.240 nan 0.000 0.489 70 D N 0.306 120.189 120.400 -0.861 0.000 2.629 70 D HA 0.599 5.240 4.640 0.001 0.000 0.250 70 D C -1.381 174.298 176.300 -1.035 0.000 1.126 70 D CA -0.294 53.281 54.000 -0.708 0.000 0.852 70 D CB 1.350 41.953 40.800 -0.329 0.000 1.335 70 D HN 0.215 nan 8.370 nan 0.000 0.518 71 F N 0.032 120.017 119.950 0.057 0.000 2.626 71 F HA 0.659 5.186 4.527 0.001 0.000 0.311 71 F C 0.001 175.936 175.800 0.225 0.000 1.088 71 F CA -0.994 57.076 58.000 0.116 0.000 0.949 71 F CB 2.166 41.227 39.000 0.103 0.000 1.322 71 F HN 0.068 nan 8.300 nan 0.000 0.461 72 T N 0.234 115.047 114.554 0.432 0.000 2.928 72 T HA 0.672 5.023 4.350 0.001 0.000 0.296 72 T C -1.306 173.488 174.700 0.156 0.000 1.000 72 T CA -0.636 61.633 62.100 0.281 0.000 0.989 72 T CB 1.610 70.551 68.868 0.121 0.000 1.005 72 T HN 0.641 nan 8.240 nan 0.000 0.442 73 L N 1.895 123.029 121.223 -0.149 0.000 2.400 73 L HA 0.898 5.239 4.340 0.001 0.000 0.264 73 L C -0.392 176.307 176.870 -0.286 0.000 1.061 73 L CA -0.382 54.206 54.840 -0.420 0.000 0.799 73 L CB 1.394 42.773 42.059 -1.134 0.000 1.240 73 L HN 1.033 nan 8.230 nan 0.000 0.461 74 K N 2.170 122.418 120.400 -0.252 0.000 2.565 74 K HA 0.589 4.910 4.320 0.001 0.000 0.251 74 K C -1.897 174.502 176.600 -0.336 0.000 0.956 74 K CA -0.429 55.711 56.287 -0.245 0.000 0.809 74 K CB 1.133 33.540 32.500 -0.156 0.000 1.267 74 K HN 0.392 nan 8.250 nan 0.000 0.438 75 I N 3.048 123.359 120.570 -0.432 0.000 2.499 75 I HA 0.226 4.397 4.170 0.001 0.000 0.296 75 I C 1.275 177.175 176.117 -0.361 0.000 0.992 75 I CA -0.053 60.873 61.300 -0.623 0.000 1.297 75 I CB 2.023 39.630 38.000 -0.656 0.000 1.410 75 I HN 0.947 nan 8.210 nan 0.000 0.507 76 S N 4.810 120.330 115.700 -0.301 0.000 2.456 76 S HA 0.256 4.727 4.470 0.001 0.000 0.224 76 S C 0.839 175.360 174.600 -0.132 0.000 1.035 76 S CA 0.135 58.229 58.200 -0.176 0.000 0.940 76 S CB 0.258 63.380 63.200 -0.130 0.000 0.799 76 S HN 0.561 nan 8.310 nan 0.000 0.508 77 R N 1.933 122.353 120.500 -0.135 0.000 2.576 77 R HA 0.371 4.712 4.340 0.001 0.000 0.283 77 R C -0.936 175.304 176.300 -0.100 0.000 1.493 77 R CA -0.289 55.757 56.100 -0.090 0.000 1.170 77 R CB 1.655 31.919 30.300 -0.059 0.000 1.189 77 R HN 0.343 nan 8.270 nan 0.000 0.542 78 V N 1.676 121.530 119.914 -0.101 0.000 2.740 78 V HA 0.206 4.327 4.120 0.001 0.000 0.303 78 V C 0.115 176.192 176.094 -0.028 0.000 1.054 78 V CA 0.452 62.703 62.300 -0.082 0.000 1.106 78 V CB 0.873 32.655 31.823 -0.069 0.000 0.957 78 V HN 0.654 nan 8.190 nan 0.000 0.486 79 E N 3.663 123.870 120.200 0.010 0.000 2.404 79 E HA 0.644 4.994 4.350 0.001 0.000 0.264 79 E C 0.985 177.611 176.600 0.043 0.000 0.946 79 E CA -0.541 55.874 56.400 0.026 0.000 0.806 79 E CB 1.989 31.712 29.700 0.038 0.000 1.334 79 E HN 0.765 nan 8.360 nan 0.000 0.429 80 A N 0.872 123.713 122.820 0.034 0.000 1.940 80 A HA -0.227 4.094 4.320 0.001 0.000 0.219 80 A C 1.542 179.156 177.584 0.049 0.000 1.176 80 A CA 2.086 54.143 52.037 0.033 0.000 0.631 80 A CB -0.766 18.247 19.000 0.022 0.000 0.814 80 A HN 0.650 nan 8.150 nan 0.000 0.446 81 E N -0.585 119.653 120.200 0.063 0.000 2.365 81 E HA 0.127 4.478 4.350 0.001 0.000 0.188 81 E C -0.368 176.304 176.600 0.120 0.000 1.102 81 E CA 0.723 57.169 56.400 0.078 0.000 0.927 81 E CB -0.153 29.593 29.700 0.076 0.000 1.073 81 E HN 0.593 nan 8.360 nan 0.000 0.467 82 D N -0.243 120.247 120.400 0.150 0.000 2.514 82 D HA 0.144 4.785 4.640 0.001 0.000 0.225 82 D C -0.484 175.967 176.300 0.250 0.000 1.159 82 D CA -0.319 53.834 54.000 0.255 0.000 0.823 82 D CB 0.468 41.468 40.800 0.334 0.000 1.097 82 D HN 0.070 nan 8.370 nan 0.000 0.519 83 L N 0.781 122.099 121.223 0.157 0.000 2.426 83 L HA 0.598 4.938 4.340 0.001 0.000 0.271 83 L C 1.092 178.008 176.870 0.076 0.000 1.169 83 L CA 0.426 55.354 54.840 0.147 0.000 0.836 83 L CB 0.931 43.046 42.059 0.093 0.000 1.112 83 L HN 0.079 nan 8.230 nan 0.000 0.465 84 G N 1.713 110.551 108.800 0.062 0.000 2.317 84 G HA2 0.309 4.270 3.960 0.001 0.000 0.293 84 G HA3 0.309 4.270 3.960 0.001 0.000 0.293 84 G C -1.283 173.594 174.900 -0.038 0.000 1.287 84 G CA -1.016 44.064 45.100 -0.034 0.000 0.850 84 G HN 0.246 nan 8.290 nan 0.000 0.515 85 I N -0.559 119.942 120.570 -0.116 0.000 3.079 85 I HA 0.465 4.636 4.170 0.001 0.000 0.295 85 I C -0.441 175.499 176.117 -0.296 0.000 1.094 85 I CA -0.511 60.659 61.300 -0.216 0.000 1.295 85 I CB 0.330 38.089 38.000 -0.401 0.000 1.443 85 I HN 0.477 nan 8.210 nan 0.000 0.607 86 Y N 1.951 122.063 120.300 -0.312 0.000 2.315 86 Y HA 0.425 4.975 4.550 0.001 0.000 0.324 86 Y C -0.790 175.110 175.900 -0.001 0.000 1.062 86 Y CA -0.392 57.686 58.100 -0.036 0.000 1.159 86 Y CB 1.530 40.020 38.460 0.049 0.000 1.145 86 Y HN 0.210 nan 8.280 nan 0.000 0.442 87 F N 3.026 123.269 119.950 0.488 0.000 2.443 87 F HA 0.585 5.113 4.527 0.001 0.000 0.335 87 F C 0.288 176.384 175.800 0.493 0.000 1.104 87 F CA -1.118 57.158 58.000 0.459 0.000 1.013 87 F CB 0.968 40.212 39.000 0.406 0.000 1.136 87 F HN 0.467 nan 8.300 nan 0.000 0.470 88 c N 1.024 119.843 118.600 0.366 0.000 2.376 88 c HA 0.941 5.512 4.570 0.001 0.000 0.335 88 c C -0.107 173.970 174.090 -0.022 0.000 1.229 88 c CA -0.766 55.424 56.329 -0.232 0.000 1.867 88 c CB 0.383 42.310 42.510 -0.972 0.000 2.319 88 c HN 0.930 nan 8.230 nan 0.000 0.515 89 S N 1.801 117.423 115.700 -0.130 0.000 2.651 89 S HA 0.878 5.348 4.470 0.001 0.000 0.279 89 S C -1.415 173.044 174.600 -0.235 0.000 1.148 89 S CA -0.634 57.471 58.200 -0.158 0.000 0.837 89 S CB 1.691 64.734 63.200 -0.261 0.000 1.138 89 S HN 1.139 nan 8.310 nan 0.000 0.478 90 Q N -0.387 119.288 119.800 -0.209 0.000 2.372 90 Q HA 0.802 5.142 4.340 0.001 0.000 0.273 90 Q C -0.742 175.219 176.000 -0.066 0.000 1.078 90 Q CA -0.747 54.955 55.803 -0.169 0.000 0.806 90 Q CB 1.794 30.451 28.738 -0.135 0.000 1.332 90 Q HN 0.453 nan 8.270 nan 0.000 0.435 91 S N 0.572 116.293 115.700 0.035 0.000 2.603 91 S HA 0.074 4.545 4.470 0.001 0.000 0.232 91 S C 0.781 175.398 174.600 0.028 0.000 1.016 91 S CA 0.030 58.265 58.200 0.058 0.000 0.976 91 S CB 0.280 63.584 63.200 0.175 0.000 0.921 91 S HN 0.637 nan 8.310 nan 0.000 0.516 92 S N 1.565 117.354 115.700 0.149 0.000 2.493 92 S HA -0.006 4.465 4.470 0.001 0.000 0.243 92 S C 0.552 175.174 174.600 0.037 0.000 0.991 92 S CA 1.016 59.323 58.200 0.179 0.000 0.957 92 S CB -0.100 63.288 63.200 0.314 0.000 0.756 92 S HN 0.597 nan 8.310 nan 0.000 0.521 93 H N -1.614 117.439 119.070 -0.029 0.000 2.960 93 H HA 0.578 5.135 4.556 0.001 0.000 0.303 93 H C -1.204 174.097 175.328 -0.044 0.000 1.412 93 H CA -0.690 55.340 56.048 -0.030 0.000 1.227 93 H CB 1.732 31.484 29.762 -0.017 0.000 1.912 93 H HN -0.115 nan 8.280 nan 0.000 0.583 94 V N 2.423 122.399 119.914 0.103 0.000 2.525 94 V HA 0.274 4.395 4.120 0.001 0.000 0.299 94 V C -2.250 173.874 176.094 0.051 0.000 1.034 94 V CA -1.179 61.145 62.300 0.039 0.000 0.863 94 V CB 1.668 33.493 31.823 0.003 0.000 0.999 94 V HN 0.555 nan 8.190 nan 0.000 0.423 95 P HA 0.574 nan 4.420 nan 0.000 0.296 95 P C -2.894 174.401 177.300 -0.009 0.000 1.310 95 P CA -2.193 60.912 63.100 0.008 0.000 0.900 95 P CB 0.821 32.526 31.700 0.008 0.000 1.111 96 P HA 0.093 nan 4.420 nan 0.000 0.264 96 P C -0.351 176.859 177.300 -0.149 0.000 1.193 96 P CA 0.133 63.169 63.100 -0.107 0.000 0.763 96 P CB 0.124 31.734 31.700 -0.149 0.000 0.810 97 T N 0.350 114.804 114.554 -0.166 0.000 2.885 97 T HA 0.648 4.999 4.350 0.001 0.000 0.285 97 T C -0.423 174.163 174.700 -0.189 0.000 1.019 97 T CA -0.622 61.420 62.100 -0.098 0.000 1.010 97 T CB 0.671 69.519 68.868 -0.032 0.000 1.022 97 T HN -0.021 nan 8.240 nan 0.000 0.466 98 F N 0.444 120.391 119.950 -0.005 0.000 2.408 98 F HA 0.666 5.194 4.527 0.001 0.000 0.325 98 F C 1.179 177.018 175.800 0.064 0.000 1.082 98 F CA -0.530 57.478 58.000 0.013 0.000 1.032 98 F CB 1.654 40.619 39.000 -0.058 0.000 1.259 98 F HN 0.909 nan 8.300 nan 0.000 0.503 99 G N 0.500 109.540 108.800 0.399 0.000 4.519 99 G HA2 0.449 4.410 3.960 0.001 0.000 0.336 99 G HA3 0.449 4.410 3.960 0.001 0.000 0.336 99 G C 0.651 175.759 174.900 0.347 0.000 1.491 99 G CA -0.037 45.234 45.100 0.285 0.000 1.008 99 G HN 1.083 nan 8.290 nan 0.000 0.515 100 G N 0.788 109.791 108.800 0.338 0.000 4.293 100 G HA2 0.151 4.112 3.960 0.001 0.000 0.222 100 G HA3 0.151 4.112 3.960 0.001 0.000 0.222 100 G C 1.304 176.329 174.900 0.208 0.000 1.452 100 G CA 1.442 46.699 45.100 0.261 0.000 1.312 100 G HN 2.626 nan 8.290 nan 0.000 0.709 101 G N -2.562 106.316 108.800 0.130 0.000 2.619 101 G HA2 0.527 4.488 3.960 0.001 0.000 0.686 101 G HA3 0.527 4.488 3.960 0.001 0.000 0.686 101 G C -0.092 174.798 174.900 -0.017 0.000 1.256 101 G CA 0.711 45.743 45.100 -0.113 0.000 0.826 101 G HN 2.696 nan 8.290 nan 0.000 0.619 102 T N -1.350 113.207 114.554 0.005 0.000 2.991 102 T HA 0.702 5.052 4.350 0.001 0.000 0.303 102 T C -0.473 174.267 174.700 0.067 0.000 1.015 102 T CA -0.839 61.287 62.100 0.044 0.000 1.007 102 T CB 1.891 70.799 68.868 0.066 0.000 1.034 102 T HN 0.648 nan 8.240 nan 0.000 0.446 103 K N 2.257 122.688 120.400 0.051 0.000 2.218 103 K HA 0.496 4.817 4.320 0.001 0.000 0.276 103 K C -0.132 176.542 176.600 0.124 0.000 1.022 103 K CA -0.830 55.507 56.287 0.083 0.000 0.946 103 K CB 0.721 33.259 32.500 0.063 0.000 1.000 103 K HN 0.569 nan 8.250 nan 0.000 0.468 104 L N 3.267 124.596 121.223 0.176 0.000 2.536 104 L HA 0.129 4.470 4.340 0.001 0.000 0.242 104 L C -0.201 176.736 176.870 0.112 0.000 1.280 104 L CA 0.243 55.168 54.840 0.142 0.000 1.221 104 L CB -0.629 41.554 42.059 0.208 0.000 1.449 104 L HN 0.599 nan 8.230 nan 0.000 0.405 105 E N 0.948 121.215 120.200 0.110 0.000 2.435 105 E HA 0.207 4.558 4.350 0.001 0.000 0.254 105 E C -0.280 176.380 176.600 0.101 0.000 1.289 105 E CA -0.265 56.206 56.400 0.119 0.000 0.983 105 E CB 1.025 30.835 29.700 0.184 0.000 1.010 105 E HN 0.334 nan 8.360 nan 0.000 0.509 106 I N 0.692 121.311 120.570 0.081 0.000 2.525 106 I HA 0.205 4.376 4.170 0.001 0.000 0.301 106 I C -0.138 176.002 176.117 0.038 0.000 0.992 106 I CA -0.637 60.680 61.300 0.029 0.000 1.162 106 I CB 1.547 39.527 38.000 -0.033 0.000 1.332 106 I HN 0.293 nan 8.210 nan 0.000 0.458 107 K N 5.737 126.152 120.400 0.024 0.000 2.138 107 K HA 0.650 4.970 4.320 0.001 0.000 0.263 107 K C -0.992 175.521 176.600 -0.146 0.000 0.965 107 K CA -0.504 55.816 56.287 0.055 0.000 0.868 107 K CB 1.197 33.779 32.500 0.136 0.000 1.083 107 K HN 0.634 nan 8.250 nan 0.000 0.443 108 R N 1.973 122.260 120.500 -0.355 0.000 2.739 108 R HA 0.682 5.022 4.340 0.001 0.000 0.271 108 R C -1.289 174.950 176.300 -0.101 0.000 1.010 108 R CA -1.001 54.915 56.100 -0.308 0.000 0.897 108 R CB 0.824 30.832 30.300 -0.486 0.000 1.236 108 R HN 0.538 nan 8.270 nan 0.000 0.466 109 A N 1.510 124.319 122.820 -0.018 0.000 2.561 109 A HA 0.159 4.480 4.320 0.001 0.000 0.234 109 A C -0.530 177.148 177.584 0.155 0.000 1.055 109 A CA 0.174 52.255 52.037 0.073 0.000 0.756 109 A CB -0.296 18.729 19.000 0.042 0.000 0.986 109 A HN 0.713 nan 8.150 nan 0.000 0.505 110 D N -0.028 120.513 120.400 0.236 0.000 2.414 110 D HA 0.626 5.266 4.640 0.001 0.000 0.251 110 D C 0.127 176.594 176.300 0.277 0.000 1.252 110 D CA 1.068 55.278 54.000 0.351 0.000 0.999 110 D CB 0.799 41.775 40.800 0.292 0.000 1.093 110 D HN 0.891 nan 8.370 nan 0.000 0.515 111 A N -0.578 122.455 122.820 0.355 0.000 2.513 111 A HA 0.660 4.980 4.320 0.001 0.000 0.296 111 A C -0.983 176.798 177.584 0.328 0.000 1.052 111 A CA -0.575 51.632 52.037 0.282 0.000 0.714 111 A CB 1.150 20.304 19.000 0.256 0.000 1.279 111 A HN 0.552 nan 8.150 nan 0.000 0.397 112 A N 2.792 125.740 122.820 0.215 0.000 2.286 112 A HA 0.885 5.206 4.320 0.001 0.000 0.286 112 A C -2.504 175.099 177.584 0.032 0.000 1.097 112 A CA -1.648 50.457 52.037 0.113 0.000 0.821 112 A CB 0.054 19.128 19.000 0.122 0.000 1.076 112 A HN 0.584 nan 8.150 nan 0.000 0.490 113 P HA 0.190 nan 4.420 nan 0.000 0.287 113 P C -0.469 176.848 177.300 0.027 0.000 1.307 113 P CA 0.003 63.103 63.100 -0.001 0.000 0.777 113 P CB 0.334 31.888 31.700 -0.243 0.000 0.883 114 T N 3.523 118.124 114.554 0.077 0.000 2.736 114 T HA 0.155 4.506 4.350 0.001 0.000 0.275 114 T C 0.771 175.502 174.700 0.052 0.000 0.962 114 T CA 0.068 62.201 62.100 0.056 0.000 1.214 114 T CB -0.531 68.378 68.868 0.067 0.000 0.904 114 T HN 0.365 nan 8.240 nan 0.000 0.529 115 V N 1.594 121.514 119.914 0.011 0.000 2.850 115 V HA 0.890 5.011 4.120 0.001 0.000 0.315 115 V C -0.248 175.828 176.094 -0.031 0.000 1.064 115 V CA -0.691 61.609 62.300 0.001 0.000 0.979 115 V CB 2.367 34.156 31.823 -0.057 0.000 1.039 115 V HN 0.680 nan 8.190 nan 0.000 0.452 116 S N 5.579 121.246 115.700 -0.055 0.000 2.737 116 S HA 0.514 4.985 4.470 0.001 0.000 0.269 116 S C -0.725 173.652 174.600 -0.373 0.000 1.150 116 S CA -0.352 57.711 58.200 -0.228 0.000 1.077 116 S CB 0.940 64.032 63.200 -0.181 0.000 1.075 116 S HN 0.817 nan 8.310 nan 0.000 0.476 117 I N 3.139 123.505 120.570 -0.340 0.000 2.532 117 I HA 0.506 4.677 4.170 0.001 0.000 0.292 117 I C -1.318 174.516 176.117 -0.471 0.000 1.014 117 I CA -0.536 60.633 61.300 -0.218 0.000 1.340 117 I CB 0.867 38.860 38.000 -0.013 0.000 1.422 117 I HN 0.511 nan 8.210 nan 0.000 0.528 118 F N 6.537 126.419 119.950 -0.114 0.000 2.539 118 F HA 0.453 4.980 4.527 0.001 0.000 0.318 118 F C -2.124 173.457 175.800 -0.366 0.000 1.135 118 F CA -2.092 55.788 58.000 -0.200 0.000 0.915 118 F CB 1.501 40.406 39.000 -0.158 0.000 1.176 118 F HN 0.275 nan 8.300 nan 0.000 0.440 119 P HA 0.192 nan 4.420 nan 0.000 0.272 119 P C -2.550 174.553 177.300 -0.329 0.000 1.230 119 P CA -1.068 61.618 63.100 -0.690 0.000 0.788 119 P CB 0.032 31.267 31.700 -0.776 0.000 0.949 120 P HA 0.062 nan 4.420 nan 0.000 0.276 120 P C -0.234 176.941 177.300 -0.207 0.000 1.235 120 P CA -0.086 62.819 63.100 -0.324 0.000 0.772 120 P CB 0.455 31.843 31.700 -0.521 0.000 0.871 121 S N 1.513 117.121 115.700 -0.153 0.000 2.587 121 S HA -0.018 4.453 4.470 0.001 0.000 0.260 121 S C 1.684 176.251 174.600 -0.056 0.000 1.353 121 S CA 0.128 58.273 58.200 -0.091 0.000 0.995 121 S CB 0.015 63.161 63.200 -0.089 0.000 0.912 121 S HN 0.610 nan 8.310 nan 0.000 0.568 122 S N 1.251 116.932 115.700 -0.032 0.000 2.378 122 S HA -0.249 4.222 4.470 0.001 0.000 0.221 122 S C 1.908 176.496 174.600 -0.020 0.000 1.037 122 S CA 1.709 59.901 58.200 -0.014 0.000 1.069 122 S CB -1.185 62.009 63.200 -0.010 0.000 1.006 122 S HN 0.878 nan 8.310 nan 0.000 0.423 123 E N 0.099 120.283 120.200 -0.028 0.000 2.153 123 E HA -0.210 4.141 4.350 0.001 0.000 0.194 123 E C 2.275 178.854 176.600 -0.035 0.000 0.988 123 E CA 1.017 57.401 56.400 -0.027 0.000 0.811 123 E CB -0.518 29.165 29.700 -0.028 0.000 0.746 123 E HN 0.522 nan 8.360 nan 0.000 0.466 124 Q N 0.538 120.305 119.800 -0.054 0.000 2.061 124 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 124 Q C 2.369 178.337 176.000 -0.055 0.000 0.984 124 Q CA 0.998 56.760 55.803 -0.069 0.000 0.846 124 Q CB -0.091 28.580 28.738 -0.111 0.000 0.902 124 Q HN 0.372 nan 8.270 nan 0.000 0.421 125 L N 0.194 121.390 121.223 -0.045 0.000 2.017 125 L HA -0.152 4.189 4.340 0.001 0.000 0.208 125 L C 2.295 179.170 176.870 0.008 0.000 1.073 125 L CA 1.842 56.679 54.840 -0.005 0.000 0.745 125 L CB -1.553 40.518 42.059 0.021 0.000 0.894 125 L HN 0.254 nan 8.230 nan 0.000 0.432 126 T N -0.707 113.847 114.554 0.001 0.000 2.929 126 T HA -0.113 4.237 4.350 0.001 0.000 0.271 126 T C 1.850 176.549 174.700 -0.000 0.000 1.085 126 T CA 1.333 63.436 62.100 0.003 0.000 1.125 126 T CB -0.180 68.688 68.868 -0.001 0.000 0.874 126 T HN 0.463 nan 8.240 nan 0.000 0.494 127 S N 0.395 116.090 115.700 -0.008 0.000 2.593 127 S HA 0.443 4.914 4.470 0.001 0.000 0.217 127 S C 1.111 175.709 174.600 -0.004 0.000 0.966 127 S CA 0.222 58.417 58.200 -0.008 0.000 0.914 127 S CB -0.474 62.717 63.200 -0.016 0.000 0.776 127 S HN 0.845 nan 8.310 nan 0.000 0.523 128 G N -0.318 108.484 108.800 0.003 0.000 2.733 128 G HA2 0.410 4.371 3.960 0.001 0.000 0.686 128 G HA3 0.410 4.371 3.960 0.001 0.000 0.686 128 G C 0.245 175.143 174.900 -0.004 0.000 1.373 128 G CA -0.494 44.612 45.100 0.010 0.000 0.838 128 G HN 2.017 nan 8.290 nan 0.000 0.588 129 G N -1.144 107.657 108.800 0.002 0.000 2.778 129 G HA2 0.530 4.491 3.960 0.001 0.000 0.686 129 G HA3 0.530 4.491 3.960 0.001 0.000 0.686 129 G C 0.125 174.980 174.900 -0.075 0.000 1.309 129 G CA 0.798 45.882 45.100 -0.026 0.000 0.904 129 G HN 2.896 nan 8.290 nan 0.000 0.593 130 A N 1.728 124.469 122.820 -0.131 0.000 2.497 130 A HA 0.830 5.151 4.320 0.001 0.000 0.280 130 A C 0.101 177.513 177.584 -0.287 0.000 1.065 130 A CA 0.491 52.359 52.037 -0.280 0.000 0.781 130 A CB 1.272 19.973 19.000 -0.498 0.000 1.289 130 A HN 1.794 nan 8.150 nan 0.000 0.415 131 S N 0.516 116.065 115.700 -0.250 0.000 2.586 131 S HA 0.644 5.115 4.470 0.001 0.000 0.274 131 S C 0.160 174.588 174.600 -0.286 0.000 1.281 131 S CA -0.429 57.627 58.200 -0.240 0.000 1.035 131 S CB 1.303 64.394 63.200 -0.181 0.000 0.962 131 S HN 0.779 nan 8.310 nan 0.000 0.512 132 V N 2.276 122.009 119.914 -0.302 0.000 2.680 132 V HA 0.677 4.798 4.120 0.001 0.000 0.309 132 V C -0.600 175.403 176.094 -0.151 0.000 1.052 132 V CA -0.735 61.433 62.300 -0.220 0.000 0.908 132 V CB 1.713 33.400 31.823 -0.225 0.000 1.001 132 V HN 0.637 nan 8.190 nan 0.000 0.431 133 V N 2.214 122.140 119.914 0.020 0.000 2.638 133 V HA 0.476 4.597 4.120 0.001 0.000 0.306 133 V C -0.631 175.492 176.094 0.048 0.000 1.052 133 V CA -0.481 61.792 62.300 -0.044 0.000 0.885 133 V CB 1.922 33.575 31.823 -0.284 0.000 0.999 133 V HN 1.063 nan 8.190 nan 0.000 0.424 134 c N 5.999 124.644 118.600 0.075 0.000 2.340 134 c HA 0.759 5.330 4.570 0.001 0.000 0.323 134 c C -0.823 173.213 174.090 -0.089 0.000 1.260 134 c CA -0.534 55.795 56.329 -0.000 0.000 1.464 134 c CB -0.187 42.326 42.510 0.005 0.000 2.156 134 c HN 0.678 nan 8.230 nan 0.000 0.476 135 F N 6.983 127.019 119.950 0.145 0.000 2.385 135 F HA 0.528 5.055 4.527 0.001 0.000 0.360 135 F C 0.138 175.976 175.800 0.064 0.000 1.122 135 F CA -0.891 57.181 58.000 0.121 0.000 1.090 135 F CB 1.014 40.120 39.000 0.175 0.000 1.150 135 F HN 0.250 nan 8.300 nan 0.000 0.472 136 L N 4.485 125.840 121.223 0.221 0.000 2.264 136 L HA 0.433 4.774 4.340 0.001 0.000 0.289 136 L C -0.063 176.970 176.870 0.272 0.000 1.044 136 L CA -0.166 54.761 54.840 0.146 0.000 0.807 136 L CB 0.587 42.667 42.059 0.035 0.000 1.192 136 L HN 0.657 nan 8.230 nan 0.000 0.425 137 N N 1.960 120.816 118.700 0.262 0.000 2.509 137 N HA 0.232 4.973 4.740 0.001 0.000 0.280 137 N C -0.277 175.361 175.510 0.212 0.000 1.306 137 N CA -0.876 52.306 53.050 0.221 0.000 0.782 137 N CB 1.530 40.093 38.487 0.127 0.000 1.493 137 N HN 0.463 nan 8.380 nan 0.000 0.498 138 N N 0.651 119.409 118.700 0.096 0.000 2.712 138 N HA -0.222 4.519 4.740 0.001 0.000 0.263 138 N C -1.312 174.280 175.510 0.138 0.000 0.954 138 N CA 0.901 53.986 53.050 0.057 0.000 0.812 138 N CB -1.261 37.254 38.487 0.045 0.000 0.912 138 N HN 0.322 nan 8.380 nan 0.000 0.551 139 F N -1.932 118.095 119.950 0.128 0.000 2.523 139 F HA 0.738 5.266 4.527 0.001 0.000 0.329 139 F C -0.458 175.559 175.800 0.361 0.000 1.061 139 F CA -1.527 56.556 58.000 0.138 0.000 0.967 139 F CB 1.192 40.140 39.000 -0.088 0.000 1.218 139 F HN 0.001 nan 8.300 nan 0.000 0.480 140 Y N 3.731 124.330 120.300 0.498 0.000 2.386 140 Y HA 0.662 5.212 4.550 0.001 0.000 0.334 140 Y C -3.136 173.106 175.900 0.569 0.000 1.002 140 Y CA -2.299 56.103 58.100 0.504 0.000 1.068 140 Y CB 2.616 41.257 38.460 0.301 0.000 1.203 140 Y HN 0.576 nan 8.280 nan 0.000 0.443 141 P HA 0.358 nan 4.420 nan 0.000 0.293 141 P C -0.240 177.126 177.300 0.111 0.000 1.303 141 P CA -0.633 62.250 63.100 -0.361 0.000 0.972 141 P CB 3.000 34.220 31.700 -0.800 0.000 1.377 142 K N -0.230 119.953 120.400 -0.362 0.000 2.090 142 K HA -0.200 4.121 4.320 0.001 0.000 0.218 142 K C -0.137 176.559 176.600 0.160 0.000 1.055 142 K CA 2.011 58.065 56.287 -0.389 0.000 0.941 142 K CB -0.850 31.285 32.500 -0.609 0.000 0.722 142 K HN 0.589 nan 8.250 nan 0.000 0.458 143 D N 0.376 120.824 120.400 0.079 0.000 2.401 143 D HA 0.173 4.814 4.640 0.001 0.000 0.254 143 D C 0.052 176.483 176.300 0.219 0.000 1.192 143 D CA 0.446 54.524 54.000 0.129 0.000 0.885 143 D CB 0.418 41.229 40.800 0.018 0.000 1.147 143 D HN 0.234 nan 8.370 nan 0.000 0.478 144 I N -0.771 119.932 120.570 0.221 0.000 3.509 144 I HA 0.636 4.807 4.170 0.001 0.000 0.311 144 I C -1.171 175.009 176.117 0.105 0.000 1.178 144 I CA -1.356 59.984 61.300 0.068 0.000 0.963 144 I CB 2.292 40.128 38.000 -0.273 0.000 1.352 144 I HN 0.428 nan 8.210 nan 0.000 0.482 145 N N -0.420 118.294 118.700 0.024 0.000 3.171 145 N HA 0.476 5.217 4.740 0.001 0.000 0.239 145 N C -1.920 173.579 175.510 -0.018 0.000 1.275 145 N CA -1.032 52.046 53.050 0.047 0.000 0.920 145 N CB 2.618 41.158 38.487 0.088 0.000 1.554 145 N HN 0.628 nan 8.380 nan 0.000 0.504 146 V N 0.843 120.754 119.914 -0.006 0.000 2.325 146 V HA 0.480 4.601 4.120 0.001 0.000 0.280 146 V C -0.471 175.621 176.094 -0.003 0.000 1.016 146 V CA -0.416 61.851 62.300 -0.054 0.000 0.818 146 V CB 0.675 32.454 31.823 -0.072 0.000 1.019 146 V HN 0.721 nan 8.190 nan 0.000 0.434 147 K N 4.942 125.308 120.400 -0.057 0.000 2.355 147 K HA 0.299 4.619 4.320 0.001 0.000 0.270 147 K C -1.032 175.528 176.600 -0.067 0.000 1.003 147 K CA 0.327 56.607 56.287 -0.011 0.000 0.957 147 K CB 0.666 33.143 32.500 -0.038 0.000 0.939 147 K HN 0.791 nan 8.250 nan 0.000 0.482 148 W N 3.823 125.120 121.300 -0.005 0.000 2.317 148 W HA 0.272 4.932 4.660 0.001 0.000 0.290 148 W C -0.534 175.979 176.519 -0.009 0.000 0.937 148 W CA -0.602 56.747 57.345 0.005 0.000 1.790 148 W CB 0.744 30.216 29.460 0.021 0.000 1.847 148 W HN 0.298 nan 8.180 nan 0.000 0.411 149 K N 2.353 122.801 120.400 0.081 0.000 2.451 149 K HA 0.129 4.449 4.320 0.001 0.000 0.280 149 K C 0.766 177.382 176.600 0.026 0.000 1.020 149 K CA 0.204 56.508 56.287 0.028 0.000 1.008 149 K CB 1.477 33.956 32.500 -0.036 0.000 0.917 149 K HN 0.501 nan 8.250 nan 0.000 0.478 150 I N 1.271 121.807 120.570 -0.056 0.000 4.124 150 I HA -0.089 4.082 4.170 0.001 0.000 0.311 150 I C 0.570 176.448 176.117 -0.399 0.000 1.259 150 I CA 0.553 61.728 61.300 -0.209 0.000 1.315 150 I CB 0.546 38.420 38.000 -0.211 0.000 1.223 150 I HN 0.692 nan 8.210 nan 0.000 0.441 151 D N -0.781 119.476 120.400 -0.237 0.000 3.203 151 D HA 0.196 4.837 4.640 0.001 0.000 0.249 151 D C 1.396 177.624 176.300 -0.121 0.000 1.522 151 D CA 1.045 54.934 54.000 -0.185 0.000 1.248 151 D CB 0.163 40.901 40.800 -0.104 0.000 1.126 151 D HN 0.252 nan 8.370 nan 0.000 0.326 152 G N 0.205 108.955 108.800 -0.083 0.000 2.881 152 G HA2 0.053 4.014 3.960 0.001 0.000 0.198 152 G HA3 0.053 4.014 3.960 0.001 0.000 0.198 152 G C 0.415 175.286 174.900 -0.048 0.000 1.081 152 G CA 0.094 45.157 45.100 -0.061 0.000 0.787 152 G HN 0.140 nan 8.290 nan 0.000 0.622 153 S N 1.657 117.332 115.700 -0.043 0.000 2.593 153 S HA 0.188 4.659 4.470 0.001 0.000 0.300 153 S C 0.599 175.182 174.600 -0.029 0.000 1.267 153 S CA 0.195 58.377 58.200 -0.030 0.000 1.065 153 S CB 0.522 63.708 63.200 -0.025 0.000 0.807 153 S HN 0.687 nan 8.310 nan 0.000 0.499 154 E N 3.866 124.063 120.200 -0.005 0.000 2.385 154 E HA 0.459 4.809 4.350 0.001 0.000 0.254 154 E C -0.212 176.404 176.600 0.026 0.000 1.228 154 E CA -0.808 55.605 56.400 0.022 0.000 0.956 154 E CB 0.590 30.310 29.700 0.033 0.000 1.116 154 E HN 0.315 nan 8.360 nan 0.000 0.507 155 R N -0.202 120.335 120.500 0.061 0.000 2.698 155 R HA 0.145 4.486 4.340 0.001 0.000 0.275 155 R C -0.744 175.595 176.300 0.065 0.000 1.001 155 R CA -0.675 55.457 56.100 0.053 0.000 0.896 155 R CB 1.695 32.029 30.300 0.056 0.000 1.218 155 R HN 0.784 nan 8.270 nan 0.000 0.462 156 Q N 0.711 120.533 119.800 0.037 0.000 2.081 156 Q HA 0.121 4.462 4.340 0.001 0.000 0.220 156 Q C -0.102 175.904 176.000 0.010 0.000 0.775 156 Q CA 0.040 55.863 55.803 0.033 0.000 0.983 156 Q CB 0.424 29.187 28.738 0.042 0.000 1.188 156 Q HN 0.532 nan 8.270 nan 0.000 0.458 157 N N 0.005 118.704 118.700 -0.000 0.000 2.297 157 N HA 0.191 4.932 4.740 0.001 0.000 0.232 157 N C 1.157 176.645 175.510 -0.038 0.000 1.311 157 N CA 2.204 55.248 53.050 -0.010 0.000 0.897 157 N CB 0.323 38.807 38.487 -0.005 0.000 1.137 157 N HN 0.366 nan 8.380 nan 0.000 0.449 158 G N 0.462 109.234 108.800 -0.045 0.000 4.825 158 G HA2 -0.327 3.633 3.960 0.001 0.000 0.224 158 G HA3 -0.327 3.633 3.960 0.001 0.000 0.224 158 G C 0.108 174.944 174.900 -0.108 0.000 1.356 158 G CA 0.490 45.538 45.100 -0.086 0.000 0.966 158 G HN 0.816 nan 8.290 nan 0.000 0.690 159 V N 2.916 122.747 119.914 -0.139 0.000 2.756 159 V HA 0.223 4.344 4.120 0.001 0.000 0.274 159 V C 0.845 176.919 176.094 -0.035 0.000 0.959 159 V CA 1.715 63.940 62.300 -0.126 0.000 1.172 159 V CB -0.903 30.885 31.823 -0.058 0.000 0.878 159 V HN 0.850 nan 8.190 nan 0.000 0.459 160 L N 4.288 125.487 121.223 -0.041 0.000 2.298 160 L HA 0.691 5.032 4.340 0.001 0.000 0.284 160 L C 0.004 176.887 176.870 0.021 0.000 1.013 160 L CA -0.320 54.526 54.840 0.009 0.000 0.824 160 L CB 1.099 43.160 42.059 0.003 0.000 1.221 160 L HN 0.265 nan 8.230 nan 0.000 0.418 161 N N 1.956 120.690 118.700 0.057 0.000 2.466 161 N HA 0.560 5.301 4.740 0.001 0.000 0.294 161 N C -0.949 174.604 175.510 0.072 0.000 1.129 161 N CA -0.379 52.671 53.050 -0.001 0.000 0.931 161 N CB 2.175 40.619 38.487 -0.072 0.000 1.193 161 N HN 0.759 nan 8.380 nan 0.000 0.500 162 S N 0.298 116.000 115.700 0.003 0.000 2.607 162 S HA 0.661 5.132 4.470 0.001 0.000 0.273 162 S C -1.967 172.733 174.600 0.167 0.000 1.148 162 S CA -0.656 57.660 58.200 0.193 0.000 0.833 162 S CB 1.262 64.552 63.200 0.151 0.000 1.130 162 S HN 0.492 nan 8.310 nan 0.000 0.470 163 W N 1.418 122.790 121.300 0.121 0.000 3.083 163 W HA 0.444 5.104 4.660 0.001 0.000 0.333 163 W C -0.465 176.125 176.519 0.118 0.000 1.217 163 W CA -0.489 56.936 57.345 0.135 0.000 1.170 163 W CB 1.645 31.181 29.460 0.125 0.000 1.437 163 W HN 0.862 nan 8.180 nan 0.000 0.557 164 T N -1.210 113.564 114.554 0.366 0.000 2.950 164 T HA 0.401 4.752 4.350 0.001 0.000 0.288 164 T C -0.504 174.342 174.700 0.243 0.000 1.035 164 T CA -0.463 61.773 62.100 0.227 0.000 1.028 164 T CB 2.552 71.492 68.868 0.121 0.000 1.109 164 T HN 0.173 nan 8.240 nan 0.000 0.514 165 D N -0.211 120.272 120.400 0.138 0.000 2.433 165 D HA 0.243 4.884 4.640 0.001 0.000 0.255 165 D C 0.065 176.347 176.300 -0.031 0.000 1.226 165 D CA -0.267 53.803 54.000 0.116 0.000 1.015 165 D CB 0.674 41.516 40.800 0.070 0.000 1.091 165 D HN 0.711 nan 8.370 nan 0.000 0.527 166 Q N 0.864 120.597 119.800 -0.112 0.000 2.271 166 Q HA 0.019 4.360 4.340 0.001 0.000 0.273 166 Q C -0.880 174.974 176.000 -0.242 0.000 1.051 166 Q CA -0.273 55.300 55.803 -0.384 0.000 0.901 166 Q CB 0.578 29.181 28.738 -0.225 0.000 1.174 166 Q HN 0.239 nan 8.270 nan 0.000 0.385 167 D N 3.039 123.268 120.400 -0.285 0.000 2.376 167 D HA -0.063 4.578 4.640 0.001 0.000 0.278 167 D C 0.319 176.538 176.300 -0.134 0.000 1.384 167 D CA 0.656 54.554 54.000 -0.169 0.000 1.033 167 D CB 0.273 40.976 40.800 -0.163 0.000 1.102 167 D HN 0.691 nan 8.370 nan 0.000 0.530 168 S N 3.551 119.195 115.700 -0.093 0.000 2.413 168 S HA -0.319 4.152 4.470 0.001 0.000 0.237 168 S C 1.582 176.142 174.600 -0.068 0.000 1.044 168 S CA 1.318 59.476 58.200 -0.071 0.000 1.024 168 S CB -0.152 63.020 63.200 -0.046 0.000 0.829 168 S HN 0.503 nan 8.310 nan 0.000 0.475 169 K N 1.349 121.709 120.400 -0.068 0.000 2.116 169 K HA 0.002 4.323 4.320 0.001 0.000 0.203 169 K C 1.390 177.948 176.600 -0.069 0.000 1.052 169 K CA 1.316 57.568 56.287 -0.058 0.000 0.952 169 K CB -0.017 32.453 32.500 -0.049 0.000 0.729 169 K HN 0.630 nan 8.250 nan 0.000 0.446 170 D N -2.159 118.187 120.400 -0.090 0.000 2.525 170 D HA 0.116 4.757 4.640 0.001 0.000 0.231 170 D C -0.172 176.045 176.300 -0.139 0.000 1.216 170 D CA -0.061 53.882 54.000 -0.094 0.000 0.813 170 D CB 0.460 41.218 40.800 -0.071 0.000 1.108 170 D HN -0.103 nan 8.370 nan 0.000 0.524 171 S N -0.813 114.781 115.700 -0.177 0.000 3.146 171 S HA -0.210 4.260 4.470 0.001 0.000 0.285 171 S C 0.794 175.205 174.600 -0.316 0.000 1.293 171 S CA 1.379 59.426 58.200 -0.255 0.000 1.137 171 S CB -2.405 60.638 63.200 -0.261 0.000 1.357 171 S HN 0.876 nan 8.310 nan 0.000 0.678 172 T N -1.208 113.209 114.554 -0.228 0.000 2.770 172 T HA 0.679 5.029 4.350 0.001 0.000 0.281 172 T C 0.156 174.637 174.700 -0.364 0.000 0.981 172 T CA -0.413 61.604 62.100 -0.138 0.000 0.955 172 T CB 0.648 69.501 68.868 -0.025 0.000 1.060 172 T HN 0.195 nan 8.240 nan 0.000 0.531 173 Y N -0.968 119.168 120.300 -0.274 0.000 2.732 173 Y HA 0.691 5.242 4.550 0.001 0.000 0.327 173 Y C 0.592 176.242 175.900 -0.416 0.000 1.162 173 Y CA -0.824 57.042 58.100 -0.389 0.000 1.238 173 Y CB 2.013 40.073 38.460 -0.667 0.000 1.443 173 Y HN 0.828 nan 8.280 nan 0.000 0.584 174 S N 0.967 116.622 115.700 -0.075 0.000 2.565 174 S HA 0.659 5.130 4.470 0.001 0.000 0.269 174 S C -1.512 173.171 174.600 0.137 0.000 1.153 174 S CA -0.880 57.339 58.200 0.031 0.000 0.835 174 S CB 2.204 65.423 63.200 0.032 0.000 1.122 174 S HN 0.575 nan 8.310 nan 0.000 0.462 175 M N 2.015 121.712 119.600 0.162 0.000 2.773 175 M HA 0.636 5.117 4.480 0.001 0.000 0.270 175 M C -2.053 174.285 176.300 0.064 0.000 1.238 175 M CA -0.339 54.953 55.300 -0.013 0.000 0.832 175 M CB 2.063 34.520 32.600 -0.239 0.000 1.672 175 M HN 0.937 nan 8.290 nan 0.000 0.480 176 S N 1.217 116.916 115.700 -0.002 0.000 2.584 176 S HA 0.586 5.057 4.470 0.001 0.000 0.280 176 S C -1.219 173.399 174.600 0.028 0.000 1.162 176 S CA -0.554 57.721 58.200 0.125 0.000 0.951 176 S CB 1.225 64.676 63.200 0.419 0.000 1.108 176 S HN 0.843 nan 8.310 nan 0.000 0.464 177 S N 1.912 117.651 115.700 0.065 0.000 2.525 177 S HA 0.772 5.243 4.470 0.001 0.000 0.290 177 S C -0.392 174.239 174.600 0.051 0.000 1.152 177 S CA -0.738 57.519 58.200 0.096 0.000 1.072 177 S CB 1.322 64.691 63.200 0.281 0.000 1.027 177 S HN 0.777 nan 8.310 nan 0.000 0.500 178 T N 3.463 117.980 114.554 -0.063 0.000 2.842 178 T HA 0.362 4.713 4.350 0.001 0.000 0.308 178 T C -0.283 174.234 174.700 -0.306 0.000 1.041 178 T CA -0.506 61.494 62.100 -0.166 0.000 0.964 178 T CB 0.362 69.165 68.868 -0.110 0.000 0.972 178 T HN 0.617 nan 8.240 nan 0.000 0.460 179 L N 3.213 124.079 121.223 -0.594 0.000 2.349 179 L HA 0.494 4.835 4.340 0.001 0.000 0.275 179 L C 0.004 176.640 176.870 -0.389 0.000 1.115 179 L CA -0.003 54.438 54.840 -0.666 0.000 0.820 179 L CB 1.108 42.483 42.059 -1.140 0.000 1.135 179 L HN 0.542 nan 8.230 nan 0.000 0.445 180 T N 5.573 119.980 114.554 -0.245 0.000 2.861 180 T HA 0.615 4.966 4.350 0.001 0.000 0.287 180 T C -0.656 173.984 174.700 -0.100 0.000 1.003 180 T CA -0.393 61.608 62.100 -0.165 0.000 0.977 180 T CB 1.218 70.015 68.868 -0.118 0.000 0.996 180 T HN 0.367 nan 8.240 nan 0.000 0.448 181 L N 2.903 124.088 121.223 -0.064 0.000 2.401 181 L HA 0.511 4.851 4.340 0.001 0.000 0.266 181 L C 0.706 177.602 176.870 0.043 0.000 0.991 181 L CA -1.222 53.637 54.840 0.031 0.000 0.818 181 L CB 2.404 44.542 42.059 0.131 0.000 1.321 181 L HN 0.658 nan 8.230 nan 0.000 0.413 182 T N -1.555 113.038 114.554 0.066 0.000 2.791 182 T HA -0.038 4.313 4.350 0.001 0.000 0.323 182 T C 1.053 175.821 174.700 0.115 0.000 1.082 182 T CA -0.448 61.689 62.100 0.062 0.000 1.084 182 T CB 0.935 69.839 68.868 0.060 0.000 0.992 182 T HN 0.765 nan 8.240 nan 0.000 0.547 183 K N 0.325 120.782 120.400 0.096 0.000 2.218 183 K HA -0.233 4.087 4.320 0.001 0.000 0.205 183 K C 0.986 177.705 176.600 0.199 0.000 1.046 183 K CA 2.106 58.483 56.287 0.150 0.000 0.933 183 K CB -0.126 32.430 32.500 0.093 0.000 0.728 183 K HN 0.628 nan 8.250 nan 0.000 0.454 184 D N -0.393 120.087 120.400 0.133 0.000 2.423 184 D HA -0.036 4.605 4.640 0.001 0.000 0.212 184 D C 1.512 177.879 176.300 0.111 0.000 1.060 184 D CA 0.060 54.122 54.000 0.103 0.000 0.872 184 D CB 0.252 41.083 40.800 0.052 0.000 1.012 184 D HN 0.136 nan 8.370 nan 0.000 0.503 185 E N -0.029 120.258 120.200 0.145 0.000 2.171 185 E HA -0.229 4.121 4.350 0.001 0.000 0.197 185 E C 1.480 178.282 176.600 0.338 0.000 0.997 185 E CA 0.842 57.363 56.400 0.201 0.000 0.810 185 E CB -0.145 29.665 29.700 0.183 0.000 0.738 185 E HN 0.382 nan 8.360 nan 0.000 0.467 186 Y N 1.673 122.087 120.300 0.189 0.000 2.062 186 Y HA -0.156 4.395 4.550 0.001 0.000 0.272 186 Y C 1.711 177.751 175.900 0.233 0.000 1.117 186 Y CA 2.132 60.367 58.100 0.225 0.000 1.095 186 Y CB -0.534 37.973 38.460 0.079 0.000 0.985 186 Y HN -0.001 nan 8.280 nan 0.000 0.479 187 E N 0.381 120.539 120.200 -0.069 0.000 2.495 187 E HA -0.130 4.221 4.350 0.001 0.000 0.204 187 E C -0.054 176.454 176.600 -0.152 0.000 1.163 187 E CA 0.250 56.546 56.400 -0.174 0.000 0.922 187 E CB -0.289 29.390 29.700 -0.035 0.000 0.918 187 E HN 0.413 nan 8.360 nan 0.000 0.537 188 R N 0.081 120.465 120.500 -0.192 0.000 2.989 188 R HA 0.317 4.658 4.340 0.001 0.000 0.340 188 R C -0.630 175.240 176.300 -0.716 0.000 1.205 188 R CA -0.380 55.511 56.100 -0.347 0.000 1.235 188 R CB 0.014 30.127 30.300 -0.312 0.000 1.394 188 R HN -0.042 nan 8.270 nan 0.000 0.598 189 H N -1.349 117.658 119.070 -0.105 0.000 3.037 189 H HA 0.319 4.876 4.556 0.001 0.000 0.336 189 H C -0.854 174.351 175.328 -0.205 0.000 1.323 189 H CA -1.026 54.910 56.048 -0.187 0.000 1.159 189 H CB 1.642 31.184 29.762 -0.368 0.000 1.882 189 H HN 0.100 nan 8.280 nan 0.000 0.535 190 N N -0.547 118.087 118.700 -0.110 0.000 2.566 190 N HA 0.182 4.922 4.740 0.001 0.000 0.299 190 N C -0.549 174.770 175.510 -0.320 0.000 1.277 190 N CA -0.224 52.747 53.050 -0.132 0.000 0.965 190 N CB 0.650 39.079 38.487 -0.096 0.000 1.142 190 N HN 0.573 nan 8.380 nan 0.000 0.596 191 S N -0.458 115.083 115.700 -0.264 0.000 3.802 191 S HA -0.222 4.248 4.470 0.001 0.000 0.420 191 S C -1.617 172.728 174.600 -0.425 0.000 0.756 191 S CA 0.518 58.541 58.200 -0.295 0.000 1.307 191 S CB -1.268 61.809 63.200 -0.204 0.000 1.668 191 S HN 0.366 nan 8.310 nan 0.000 0.576 192 Y N 1.950 122.041 120.300 -0.348 0.000 2.391 192 Y HA 0.599 5.150 4.550 0.001 0.000 0.341 192 Y C 0.601 176.471 175.900 -0.049 0.000 0.965 192 Y CA -0.536 57.500 58.100 -0.107 0.000 1.067 192 Y CB 2.475 40.927 38.460 -0.014 0.000 1.199 192 Y HN 0.497 nan 8.280 nan 0.000 0.450 193 T N 3.149 117.765 114.554 0.103 0.000 3.011 193 T HA 0.486 4.837 4.350 0.001 0.000 0.303 193 T C -0.812 173.652 174.700 -0.393 0.000 0.997 193 T CA -0.653 61.377 62.100 -0.118 0.000 1.007 193 T CB -0.300 68.505 68.868 -0.105 0.000 1.017 193 T HN 0.850 nan 8.240 nan 0.000 0.443 194 c N 3.671 121.756 118.600 -0.858 0.000 2.463 194 c HA 0.826 5.396 4.570 0.001 0.000 0.380 194 c C 0.149 173.909 174.090 -0.550 0.000 1.264 194 c CA -0.792 54.815 56.329 -1.204 0.000 2.161 194 c CB 0.302 41.852 42.510 -1.599 0.000 2.515 194 c HN 0.928 nan 8.230 nan 0.000 0.565 195 E N 1.612 121.573 120.200 -0.398 0.000 2.185 195 E HA 0.528 4.879 4.350 0.001 0.000 0.261 195 E C -0.716 175.768 176.600 -0.193 0.000 0.879 195 E CA -0.164 56.099 56.400 -0.228 0.000 0.756 195 E CB 1.783 31.388 29.700 -0.158 0.000 1.152 195 E HN 1.002 nan 8.360 nan 0.000 0.416 196 A N 3.711 126.430 122.820 -0.169 0.000 2.309 196 A HA 0.434 4.755 4.320 0.001 0.000 0.290 196 A C -0.168 177.359 177.584 -0.094 0.000 1.206 196 A CA -0.189 51.762 52.037 -0.143 0.000 0.850 196 A CB 0.795 19.695 19.000 -0.167 0.000 1.118 196 A HN 0.477 nan 8.150 nan 0.000 0.523 197 T N 3.456 117.972 114.554 -0.062 0.000 2.786 197 T HA 0.498 4.849 4.350 0.001 0.000 0.283 197 T C -0.797 173.909 174.700 0.009 0.000 0.992 197 T CA -0.093 61.990 62.100 -0.027 0.000 0.954 197 T CB 0.171 69.024 68.868 -0.026 0.000 0.934 197 T HN 0.734 nan 8.240 nan 0.000 0.440 198 H N 2.456 121.458 119.070 -0.114 0.000 2.974 198 H HA 0.288 4.845 4.556 0.001 0.000 0.366 198 H C 0.320 175.603 175.328 -0.076 0.000 1.155 198 H CA -0.710 55.262 56.048 -0.128 0.000 1.186 198 H CB 1.581 31.212 29.762 -0.218 0.000 1.799 198 H HN 0.313 nan 8.280 nan 0.000 0.541 199 K N 1.025 121.171 120.400 -0.424 0.000 2.030 199 K HA -0.153 4.168 4.320 0.001 0.000 0.222 199 K C 1.586 178.106 176.600 -0.134 0.000 1.056 199 K CA 2.728 58.841 56.287 -0.289 0.000 0.957 199 K CB -0.811 31.457 32.500 -0.386 0.000 0.727 199 K HN 0.710 nan 8.250 nan 0.000 0.452 200 T N -0.863 113.646 114.554 -0.075 0.000 3.438 200 T HA 0.041 4.392 4.350 0.001 0.000 0.263 200 T C 0.003 174.737 174.700 0.057 0.000 1.199 200 T CA 0.231 62.366 62.100 0.058 0.000 1.019 200 T CB -0.346 68.627 68.868 0.175 0.000 0.942 200 T HN -0.044 nan 8.240 nan 0.000 0.562 201 S N -0.319 115.398 115.700 0.028 0.000 2.592 201 S HA 0.303 4.774 4.470 0.001 0.000 0.275 201 S C 0.890 175.489 174.600 -0.002 0.000 1.169 201 S CA -0.846 57.364 58.200 0.016 0.000 0.958 201 S CB 1.815 65.025 63.200 0.018 0.000 1.095 201 S HN 0.276 nan 8.310 nan 0.000 0.471 202 T N 1.626 116.176 114.554 -0.007 0.000 2.867 202 T HA -0.012 4.339 4.350 0.001 0.000 0.268 202 T C 0.972 175.664 174.700 -0.014 0.000 1.057 202 T CA 0.883 62.975 62.100 -0.013 0.000 1.136 202 T CB -0.018 68.844 68.868 -0.011 0.000 0.874 202 T HN 0.586 nan 8.240 nan 0.000 0.466 203 S N 2.316 118.009 115.700 -0.012 0.000 2.603 203 S HA 0.350 4.821 4.470 0.001 0.000 0.268 203 S C -2.309 172.279 174.600 -0.020 0.000 1.317 203 S CA -1.257 56.933 58.200 -0.016 0.000 1.012 203 S CB 0.515 63.707 63.200 -0.014 0.000 0.926 203 S HN 0.128 nan 8.310 nan 0.000 0.539 204 P HA 0.341 nan 4.420 nan 0.000 0.274 204 P C -0.641 176.633 177.300 -0.042 0.000 1.260 204 P CA -0.409 62.668 63.100 -0.039 0.000 0.793 204 P CB 0.405 32.077 31.700 -0.047 0.000 1.048 205 I N -0.069 120.465 120.570 -0.060 0.000 2.595 205 I HA 0.234 4.404 4.170 0.001 0.000 0.276 205 I C -1.500 174.560 176.117 -0.094 0.000 1.109 205 I CA -0.748 60.513 61.300 -0.064 0.000 1.084 205 I CB 0.753 38.719 38.000 -0.056 0.000 1.206 205 I HN -0.122 nan 8.210 nan 0.000 0.486 206 V N 6.435 126.295 119.914 -0.089 0.000 2.239 206 V HA 0.430 4.551 4.120 0.001 0.000 0.267 206 V C 0.334 176.363 176.094 -0.109 0.000 1.056 206 V CA -0.672 61.560 62.300 -0.114 0.000 0.830 206 V CB 0.419 32.184 31.823 -0.097 0.000 1.090 206 V HN 0.536 nan 8.190 nan 0.000 0.459 207 K N 1.645 121.969 120.400 -0.127 0.000 2.140 207 K HA 0.792 5.113 4.320 0.001 0.000 0.237 207 K C 0.271 176.824 176.600 -0.080 0.000 1.045 207 K CA -0.017 56.214 56.287 -0.093 0.000 0.896 207 K CB 1.087 33.525 32.500 -0.104 0.000 1.122 207 K HN 0.677 nan 8.250 nan 0.000 0.503 208 S N -1.216 114.482 115.700 -0.003 0.000 2.643 208 S HA 0.657 5.127 4.470 0.001 0.000 0.266 208 S C -2.048 172.677 174.600 0.208 0.000 1.130 208 S CA -0.749 57.492 58.200 0.067 0.000 0.817 208 S CB 0.212 63.410 63.200 -0.004 0.000 1.107 208 S HN 0.451 nan 8.310 nan 0.000 0.471 209 F N 0.698 120.691 119.950 0.072 0.000 2.693 209 F HA 0.698 5.225 4.527 0.001 0.000 0.309 209 F C -1.408 174.484 175.800 0.153 0.000 1.129 209 F CA -0.782 57.274 58.000 0.093 0.000 0.948 209 F CB 1.001 40.058 39.000 0.095 0.000 1.315 209 F HN 0.443 nan 8.300 nan 0.000 0.447 210 N N 2.566 121.268 118.700 0.003 0.000 2.362 210 N HA 0.374 5.115 4.740 0.001 0.000 0.298 210 N C -0.592 174.957 175.510 0.065 0.000 1.048 210 N CA -0.598 52.399 53.050 -0.088 0.000 0.858 210 N CB 2.401 40.886 38.487 -0.004 0.000 1.218 210 N HN 0.899 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.514 120.500 0.024 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.227 56.100 0.212 0.000 0.921 211 R CB 0.000 30.391 30.300 0.151 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535