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 3cne_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKKVAVLAVN PVNGCGLFQY LEAFFENGIS YKVFAVSDTK EIKTNSGXVL DATA SEQUENCE IVDDVIANLK GHEDEFDALV FSCGDAVPVF QQYANQPYNV DLXEVIKTFG DATA SEQUENCE EKGKXXIGHC AGAXXFDFTG ITKGKKVAVH PLAKPAIQNG IATDEKSEID DATA SEQUENCE GNFFTAQDEN TIWTXLPKVI EALK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N 0.667 121.053 120.400 -0.024 0.000 2.276 3 K HA 0.348 4.667 4.320 -0.002 0.000 0.259 3 K C -0.514 176.067 176.600 -0.031 0.000 1.001 3 K CA 0.208 56.476 56.287 -0.033 0.000 0.927 3 K CB 0.495 32.972 32.500 -0.038 0.000 0.969 3 K HN 0.567 nan 8.250 nan 0.000 0.490 4 K N 1.097 121.495 120.400 -0.004 0.000 2.397 4 K HA 0.348 4.667 4.320 -0.002 0.000 0.253 4 K C -1.204 175.533 176.600 0.228 0.000 0.932 4 K CA -0.673 55.657 56.287 0.072 0.000 0.795 4 K CB 2.093 34.579 32.500 -0.024 0.000 1.159 4 K HN 0.170 nan 8.250 nan 0.000 0.424 5 V N 1.829 121.864 119.914 0.201 0.000 2.459 5 V HA 0.551 4.670 4.120 -0.002 0.000 0.295 5 V C -0.372 175.815 176.094 0.155 0.000 1.029 5 V CA -1.018 61.331 62.300 0.081 0.000 0.874 5 V CB 1.598 33.214 31.823 -0.346 0.000 0.985 5 V HN 0.887 nan 8.190 nan 0.000 0.438 6 A N 4.643 127.364 122.820 -0.165 0.000 2.252 6 A HA 0.714 5.033 4.320 -0.002 0.000 0.309 6 A C -0.490 176.973 177.584 -0.202 0.000 1.285 6 A CA -0.391 51.391 52.037 -0.424 0.000 0.900 6 A CB 0.608 18.993 19.000 -1.025 0.000 1.157 6 A HN 0.686 nan 8.150 nan 0.000 0.536 7 V N 4.837 124.754 119.914 0.005 0.000 2.350 7 V HA 0.247 4.366 4.120 -0.002 0.000 0.276 7 V C 0.013 176.103 176.094 -0.007 0.000 1.028 7 V CA -0.243 62.045 62.300 -0.020 0.000 0.860 7 V CB 1.040 32.890 31.823 0.045 0.000 0.990 7 V HN 0.746 nan 8.190 nan 0.000 0.453 8 L N 4.850 126.017 121.223 -0.093 0.000 2.265 8 L HA 0.657 4.996 4.340 -0.002 0.000 0.288 8 L C 0.522 177.264 176.870 -0.214 0.000 1.058 8 L CA -0.212 54.571 54.840 -0.095 0.000 0.809 8 L CB 1.198 43.215 42.059 -0.071 0.000 1.179 8 L HN 0.720 nan 8.230 nan 0.000 0.429 9 A N 4.426 127.158 122.820 -0.147 0.000 2.258 9 A HA 0.605 4.924 4.320 -0.002 0.000 0.316 9 A C 0.076 177.553 177.584 -0.180 0.000 1.279 9 A CA -0.617 51.305 52.037 -0.191 0.000 0.876 9 A CB 0.905 19.825 19.000 -0.133 0.000 1.170 9 A HN 0.549 nan 8.150 nan 0.000 0.520 10 V N 0.849 120.614 119.914 -0.249 0.000 3.441 10 V HA 0.471 4.590 4.120 -0.002 0.000 0.300 10 V C 0.206 176.240 176.094 -0.099 0.000 1.091 10 V CA -0.625 61.591 62.300 -0.140 0.000 1.099 10 V CB 0.811 32.574 31.823 -0.100 0.000 1.138 10 V HN 0.845 nan 8.190 nan 0.000 0.471 11 N N 1.872 120.526 118.700 -0.076 0.000 2.576 11 N HA 0.534 5.273 4.740 -0.002 0.000 0.269 11 N C -2.804 172.689 175.510 -0.029 0.000 1.058 11 N CA -1.739 51.265 53.050 -0.077 0.000 0.860 11 N CB 1.580 39.980 38.487 -0.145 0.000 1.249 11 N HN 0.733 nan 8.380 nan 0.000 0.525 12 P HA 0.164 nan 4.420 nan 0.000 0.278 12 P C -0.580 176.710 177.300 -0.018 0.000 1.238 12 P CA -0.442 62.652 63.100 -0.009 0.000 0.794 12 P CB 1.576 33.281 31.700 0.009 0.000 0.955 13 V N 2.630 122.527 119.914 -0.028 0.000 2.617 13 V HA 0.259 4.378 4.120 -0.002 0.000 0.298 13 V C 0.286 176.384 176.094 0.006 0.000 1.048 13 V CA -0.959 61.315 62.300 -0.043 0.000 0.964 13 V CB 1.161 32.940 31.823 -0.074 0.000 1.004 13 V HN 0.630 nan 8.190 nan 0.000 0.466 14 N N 4.246 122.961 118.700 0.024 0.000 2.405 14 N HA 0.151 4.890 4.740 -0.002 0.000 0.260 14 N C 1.020 176.577 175.510 0.078 0.000 1.152 14 N CA 0.818 53.907 53.050 0.066 0.000 0.948 14 N CB 1.682 40.233 38.487 0.107 0.000 1.111 14 N HN 0.876 nan 8.380 nan 0.000 0.485 15 G N 2.814 111.675 108.800 0.102 0.000 2.422 15 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 15 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 15 G C 1.772 176.799 174.900 0.213 0.000 1.140 15 G CA 0.583 45.804 45.100 0.202 0.000 0.775 15 G HN 0.718 nan 8.290 nan 0.000 0.545 16 C N 0.940 120.302 119.300 0.104 0.000 2.429 16 C HA 0.130 4.589 4.460 -0.002 0.000 0.277 16 C C 3.186 178.154 174.990 -0.036 0.000 1.262 16 C CA 1.533 60.580 59.018 0.047 0.000 1.733 16 C CB -1.101 26.647 27.740 0.014 0.000 2.010 16 C HN 0.402 nan 8.230 nan 0.000 0.483 17 G N 0.439 109.205 108.800 -0.056 0.000 2.421 17 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 17 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 17 G C 1.497 176.282 174.900 -0.192 0.000 1.171 17 G CA 1.076 46.029 45.100 -0.245 0.000 0.775 17 G HN 0.534 nan 8.290 nan 0.000 0.543 18 L N -0.400 120.805 121.223 -0.030 0.000 2.012 18 L HA 0.066 4.405 4.340 -0.002 0.000 0.210 18 L C 2.462 179.149 176.870 -0.304 0.000 1.073 18 L CA 1.746 56.507 54.840 -0.131 0.000 0.748 18 L CB -0.596 41.264 42.059 -0.332 0.000 0.891 18 L HN 0.191 nan 8.230 nan 0.000 0.431 19 F N -0.705 119.192 119.950 -0.089 0.000 2.456 19 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 19 F C 2.502 178.192 175.800 -0.182 0.000 1.104 19 F CA 0.740 58.670 58.000 -0.117 0.000 1.435 19 F CB -0.472 38.475 39.000 -0.088 0.000 1.078 19 F HN 0.181 nan 8.300 nan 0.000 0.546 20 Q N -0.690 119.032 119.800 -0.131 0.000 2.077 20 Q HA -0.248 4.091 4.340 -0.002 0.000 0.206 20 Q C 2.034 177.806 176.000 -0.379 0.000 0.989 20 Q CA 2.150 57.790 55.803 -0.272 0.000 0.853 20 Q CB -0.463 28.027 28.738 -0.412 0.000 0.907 20 Q HN 0.418 nan 8.270 nan 0.000 0.418 21 Y N 0.548 120.628 120.300 -0.368 0.000 2.114 21 Y HA -0.225 4.324 4.550 -0.002 0.000 0.284 21 Y C 2.176 177.494 175.900 -0.971 0.000 1.143 21 Y CA 1.064 58.733 58.100 -0.717 0.000 1.135 21 Y CB -0.591 37.539 38.460 -0.550 0.000 0.980 21 Y HN 0.071 nan 8.280 nan 0.000 0.499 22 L N -0.458 120.504 121.223 -0.434 0.000 2.083 22 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 22 L C 2.531 179.246 176.870 -0.259 0.000 1.083 22 L CA 1.485 56.037 54.840 -0.481 0.000 0.752 22 L CB -0.547 41.289 42.059 -0.371 0.000 0.899 22 L HN 0.272 nan 8.230 nan 0.000 0.433 23 E N 0.640 120.788 120.200 -0.086 0.000 2.077 23 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 23 E C 2.192 178.820 176.600 0.047 0.000 0.989 23 E CA 1.435 57.870 56.400 0.059 0.000 0.800 23 E CB 0.121 29.855 29.700 0.057 0.000 0.746 23 E HN 0.447 nan 8.360 nan 0.000 0.452 24 A N 0.465 123.217 122.820 -0.113 0.000 1.898 24 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 24 A C 1.903 179.515 177.584 0.047 0.000 1.181 24 A CA 1.067 53.056 52.037 -0.080 0.000 0.620 24 A CB -0.711 18.186 19.000 -0.172 0.000 0.819 24 A HN 0.195 nan 8.150 nan 0.000 0.442 25 F N -0.977 118.990 119.950 0.028 0.000 2.102 25 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 25 F C 2.034 177.969 175.800 0.225 0.000 1.105 25 F CA 0.632 58.677 58.000 0.075 0.000 1.239 25 F CB -1.482 37.498 39.000 -0.033 0.000 0.991 25 F HN 0.347 nan 8.300 nan 0.000 0.474 26 F N 1.482 121.592 119.950 0.266 0.000 2.095 26 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 26 F C 2.273 178.189 175.800 0.194 0.000 1.104 26 F CA 1.778 59.964 58.000 0.311 0.000 1.232 26 F CB -0.663 38.483 39.000 0.243 0.000 0.987 26 F HN 0.030 nan 8.300 nan 0.000 0.475 27 E N -0.447 119.763 120.200 0.018 0.000 2.204 27 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 27 E C 1.009 177.564 176.600 -0.076 0.000 0.989 27 E CA 0.939 57.276 56.400 -0.106 0.000 0.824 27 E CB -0.263 29.454 29.700 0.028 0.000 0.756 27 E HN 0.536 nan 8.360 nan 0.000 0.477 28 N N -0.274 118.440 118.700 0.024 0.000 2.214 28 N HA 0.045 4.784 4.740 -0.002 0.000 0.214 28 N C 0.570 176.111 175.510 0.051 0.000 1.132 28 N CA 0.551 53.628 53.050 0.045 0.000 0.856 28 N CB 1.543 40.088 38.487 0.097 0.000 1.020 28 N HN 0.150 nan 8.380 nan 0.000 0.509 29 G N 1.680 110.499 108.800 0.032 0.000 2.225 29 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 29 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 29 G C 0.023 174.977 174.900 0.090 0.000 1.024 29 G CA 0.040 45.162 45.100 0.038 0.000 0.784 29 G HN 0.343 nan 8.290 nan 0.000 0.507 30 I N 1.247 121.919 120.570 0.170 0.000 2.365 30 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 30 I C 0.830 177.074 176.117 0.212 0.000 1.004 30 I CA -0.370 61.007 61.300 0.130 0.000 1.311 30 I CB 1.532 39.587 38.000 0.091 0.000 1.401 30 I HN 0.092 nan 8.210 nan 0.000 0.491 31 S N 5.568 121.318 115.700 0.084 0.000 2.584 31 S HA 0.538 5.007 4.470 -0.002 0.000 0.273 31 S C -0.886 173.775 174.600 0.102 0.000 1.311 31 S CA -0.319 57.899 58.200 0.031 0.000 1.034 31 S CB 0.735 63.918 63.200 -0.029 0.000 0.939 31 S HN 0.486 nan 8.310 nan 0.000 0.513 32 Y N -0.766 119.586 120.300 0.087 0.000 2.581 32 Y HA 0.730 5.279 4.550 -0.002 0.000 0.337 32 Y C -0.930 175.056 175.900 0.143 0.000 1.108 32 Y CA -1.260 56.904 58.100 0.107 0.000 1.033 32 Y CB 1.255 39.796 38.460 0.134 0.000 1.318 32 Y HN 0.498 nan 8.280 nan 0.000 0.459 33 K N 1.958 122.519 120.400 0.268 0.000 2.443 33 K HA 0.730 5.049 4.320 -0.002 0.000 0.252 33 K C -2.080 174.493 176.600 -0.044 0.000 0.933 33 K CA -0.894 55.427 56.287 0.056 0.000 0.792 33 K CB 2.323 34.882 32.500 0.098 0.000 1.185 33 K HN 0.716 nan 8.250 nan 0.000 0.425 34 V N 5.073 124.890 119.914 -0.162 0.000 2.350 34 V HA 0.414 4.533 4.120 -0.002 0.000 0.276 34 V C -0.775 175.138 176.094 -0.302 0.000 1.028 34 V CA -0.621 61.610 62.300 -0.115 0.000 0.860 34 V CB 0.339 32.144 31.823 -0.031 0.000 0.990 34 V HN 0.569 nan 8.190 nan 0.000 0.453 35 F N 2.985 122.899 119.950 -0.060 0.000 2.404 35 F HA 0.680 5.207 4.527 -0.001 0.000 0.354 35 F C 0.816 176.578 175.800 -0.064 0.000 1.122 35 F CA -0.582 57.386 58.000 -0.054 0.000 1.080 35 F CB 1.391 40.352 39.000 -0.065 0.000 1.131 35 F HN 0.561 nan 8.300 nan 0.000 0.471 36 A N 2.911 125.779 122.820 0.079 0.000 2.488 36 A HA 0.397 4.716 4.320 -0.002 0.000 0.249 36 A C 0.000 177.602 177.584 0.029 0.000 1.083 36 A CA -0.460 51.584 52.037 0.012 0.000 0.768 36 A CB 0.135 19.119 19.000 -0.026 0.000 1.017 36 A HN 0.614 nan 8.150 nan 0.000 0.496 37 V N 3.617 123.518 119.914 -0.022 0.000 2.071 37 V HA 0.401 4.520 4.120 -0.002 0.000 0.254 37 V C 0.609 176.532 176.094 -0.285 0.000 1.456 37 V CA 0.861 63.162 62.300 0.001 0.000 1.383 37 V CB -1.154 30.720 31.823 0.084 0.000 1.433 37 V HN 0.928 nan 8.190 nan 0.000 0.499 38 S N 1.131 116.664 115.700 -0.279 0.000 2.615 38 S HA 0.312 4.781 4.470 -0.002 0.000 0.268 38 S C 0.075 174.618 174.600 -0.094 0.000 1.146 38 S CA -0.553 57.352 58.200 -0.490 0.000 0.818 38 S CB 1.907 64.931 63.200 -0.292 0.000 1.111 38 S HN 0.476 nan 8.310 nan 0.000 0.465 39 D N 1.331 121.723 120.400 -0.012 0.000 2.277 39 D HA 0.110 4.749 4.640 -0.002 0.000 0.208 39 D C 0.945 177.270 176.300 0.041 0.000 0.962 39 D CA 1.269 55.324 54.000 0.093 0.000 0.865 39 D CB 0.026 40.898 40.800 0.121 0.000 0.939 39 D HN 0.680 nan 8.370 nan 0.000 0.510 40 T N -2.124 112.428 114.554 -0.003 0.000 2.908 40 T HA 0.369 4.718 4.350 -0.002 0.000 0.290 40 T C 0.828 175.519 174.700 -0.015 0.000 1.034 40 T CA -0.947 61.151 62.100 -0.003 0.000 1.010 40 T CB 2.286 71.148 68.868 -0.010 0.000 1.068 40 T HN -0.043 nan 8.240 nan 0.000 0.481 41 K N 0.230 120.625 120.400 -0.009 0.000 2.486 41 K HA 0.103 4.422 4.320 -0.002 0.000 0.194 41 K C 0.554 177.140 176.600 -0.024 0.000 1.033 41 K CA 0.178 56.454 56.287 -0.019 0.000 1.004 41 K CB 0.296 32.781 32.500 -0.025 0.000 0.798 41 K HN 0.694 nan 8.250 nan 0.000 0.495 42 E N 2.244 122.432 120.200 -0.020 0.000 2.152 42 E HA 0.216 4.565 4.350 -0.002 0.000 0.285 42 E C -0.346 176.237 176.600 -0.028 0.000 1.043 42 E CA -0.535 55.854 56.400 -0.018 0.000 0.839 42 E CB 0.514 30.207 29.700 -0.012 0.000 1.069 42 E HN 0.400 nan 8.360 nan 0.000 0.399 43 I N 0.522 121.077 120.570 -0.025 0.000 3.580 43 I HA 0.629 4.798 4.170 -0.002 0.000 0.296 43 I C -0.877 175.230 176.117 -0.016 0.000 1.146 43 I CA -1.285 59.994 61.300 -0.036 0.000 1.051 43 I CB 1.786 39.755 38.000 -0.052 0.000 1.364 43 I HN 0.165 nan 8.210 nan 0.000 0.482 44 K N 0.192 120.583 120.400 -0.015 0.000 2.443 44 K HA 0.527 4.846 4.320 -0.002 0.000 0.251 44 K C -0.865 175.740 176.600 0.009 0.000 0.972 44 K CA -0.710 55.578 56.287 0.002 0.000 0.833 44 K CB 2.357 34.857 32.500 -0.000 0.000 1.317 44 K HN 0.846 nan 8.250 nan 0.000 0.441 45 T N -1.341 113.230 114.554 0.027 0.000 2.847 45 T HA 0.151 4.500 4.350 -0.002 0.000 0.279 45 T C 0.939 175.655 174.700 0.026 0.000 0.984 45 T CA -0.540 61.582 62.100 0.036 0.000 0.988 45 T CB 0.632 69.537 68.868 0.062 0.000 1.040 45 T HN 0.392 nan 8.240 nan 0.000 0.528 46 N N 1.001 119.719 118.700 0.030 0.000 2.137 46 N HA -0.125 4.614 4.740 -0.002 0.000 0.190 46 N C 1.972 177.497 175.510 0.025 0.000 1.017 46 N CA 1.781 54.848 53.050 0.028 0.000 0.859 46 N CB -0.601 37.906 38.487 0.033 0.000 1.002 46 N HN 0.830 nan 8.380 nan 0.000 0.428 47 S N -1.089 114.626 115.700 0.025 0.000 2.603 47 S HA 0.384 4.853 4.470 -0.002 0.000 0.220 47 S C 0.994 175.603 174.600 0.014 0.000 0.967 47 S CA 0.221 58.432 58.200 0.018 0.000 0.920 47 S CB -0.172 63.037 63.200 0.016 0.000 0.773 47 S HN 0.541 nan 8.310 nan 0.000 0.529 51 L N 6.162 127.402 121.223 0.030 0.000 2.409 51 L HA 0.794 5.133 4.340 -0.002 0.000 0.272 51 L C -1.124 175.764 176.870 0.030 0.000 0.980 51 L CA -0.015 54.858 54.840 0.054 0.000 0.826 51 L CB 1.701 43.812 42.059 0.087 0.000 1.268 51 L HN 0.596 nan 8.230 nan 0.000 0.407 52 I N 6.313 126.902 120.570 0.032 0.000 2.355 52 I HA 0.514 4.683 4.170 -0.002 0.000 0.288 52 I C 0.278 176.400 176.117 0.009 0.000 0.999 52 I CA -0.870 60.436 61.300 0.010 0.000 1.163 52 I CB 1.638 39.640 38.000 0.004 0.000 1.316 52 I HN 0.586 nan 8.210 nan 0.000 0.454 53 V N 1.873 121.777 119.914 -0.016 0.000 3.488 53 V HA 0.484 4.603 4.120 -0.002 0.000 0.291 53 V C 0.572 176.624 176.094 -0.070 0.000 1.163 53 V CA -0.233 62.044 62.300 -0.037 0.000 0.971 53 V CB 1.253 33.041 31.823 -0.058 0.000 1.245 53 V HN 0.588 nan 8.190 nan 0.000 0.456 54 D N -0.223 120.099 120.400 -0.130 0.000 2.194 54 D HA 0.162 4.801 4.640 -0.002 0.000 0.204 54 D C 0.265 176.446 176.300 -0.199 0.000 0.964 54 D CA 1.583 55.478 54.000 -0.175 0.000 0.846 54 D CB 0.316 40.958 40.800 -0.263 0.000 0.962 54 D HN 0.741 nan 8.370 nan 0.000 0.490 55 D N -1.573 118.684 120.400 -0.239 0.000 2.865 55 D HA 0.135 4.774 4.640 -0.002 0.000 0.343 55 D C -1.435 174.860 176.300 -0.008 0.000 1.372 55 D CA -0.527 53.381 54.000 -0.153 0.000 0.862 55 D CB 1.567 42.200 40.800 -0.279 0.000 1.425 55 D HN -0.145 nan 8.370 nan 0.000 0.501 56 V N -0.118 119.884 119.914 0.148 0.000 2.815 56 V HA 0.528 4.647 4.120 -0.002 0.000 0.314 56 V C 1.591 177.892 176.094 0.345 0.000 1.064 56 V CA -0.734 61.685 62.300 0.198 0.000 0.952 56 V CB 1.540 33.437 31.823 0.124 0.000 1.020 56 V HN 0.769 nan 8.190 nan 0.000 0.439 57 I N 2.277 122.998 120.570 0.251 0.000 2.335 57 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 57 I C 2.477 178.664 176.117 0.116 0.000 1.129 57 I CA 2.052 63.443 61.300 0.152 0.000 1.402 57 I CB -0.087 37.991 38.000 0.129 0.000 1.069 57 I HN 0.956 nan 8.210 nan 0.000 0.424 58 A N 0.717 123.628 122.820 0.151 0.000 1.986 58 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 58 A C 1.803 179.466 177.584 0.132 0.000 1.171 58 A CA 2.056 54.172 52.037 0.131 0.000 0.640 58 A CB -0.628 18.448 19.000 0.126 0.000 0.811 58 A HN 0.550 nan 8.150 nan 0.000 0.451 59 N N -0.878 117.921 118.700 0.164 0.000 2.398 59 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 59 N C 1.183 176.781 175.510 0.146 0.000 1.122 59 N CA 0.421 53.573 53.050 0.169 0.000 0.866 59 N CB 0.183 38.781 38.487 0.185 0.000 0.970 59 N HN 0.442 nan 8.380 nan 0.000 0.462 60 L N 0.905 122.119 121.223 -0.016 0.000 2.270 60 L HA 0.152 4.491 4.340 -0.002 0.000 0.210 60 L C 0.478 177.387 176.870 0.066 0.000 1.104 60 L CA 0.878 55.578 54.840 -0.235 0.000 0.804 60 L CB -0.166 41.355 42.059 -0.897 0.000 0.937 60 L HN -0.163 nan 8.230 nan 0.000 0.450 61 K N 0.183 120.641 120.400 0.096 0.000 2.472 61 K HA 0.249 4.568 4.320 -0.002 0.000 0.280 61 K C 1.082 177.768 176.600 0.143 0.000 1.028 61 K CA 0.827 57.179 56.287 0.109 0.000 1.045 61 K CB -0.155 32.400 32.500 0.091 0.000 0.902 61 K HN 0.445 nan 8.250 nan 0.000 0.478 62 G N 3.082 111.899 108.800 0.028 0.000 2.179 62 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 62 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 62 G C 0.209 174.935 174.900 -0.290 0.000 0.977 62 G CA 0.479 45.506 45.100 -0.121 0.000 0.641 62 G HN 0.837 nan 8.290 nan 0.000 0.533 63 H N -0.401 118.684 119.070 0.025 0.000 2.674 63 H HA 0.406 4.961 4.556 -0.001 0.000 0.274 63 H C 1.848 177.231 175.328 0.091 0.000 1.121 63 H CA 0.437 56.526 56.048 0.069 0.000 1.132 63 H CB 0.487 30.344 29.762 0.157 0.000 1.606 63 H HN 0.440 nan 8.280 nan 0.000 0.558 64 E N 0.524 120.725 120.200 0.002 0.000 2.118 64 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 64 E C 1.233 177.597 176.600 -0.393 0.000 0.992 64 E CA 1.342 57.525 56.400 -0.362 0.000 0.804 64 E CB 0.086 29.398 29.700 -0.646 0.000 0.741 64 E HN 0.293 nan 8.360 nan 0.000 0.458 65 D N 0.071 120.334 120.400 -0.228 0.000 2.363 65 D HA -0.061 4.578 4.640 -0.002 0.000 0.226 65 D C 0.565 176.804 176.300 -0.101 0.000 1.020 65 D CA 0.376 54.268 54.000 -0.180 0.000 0.892 65 D CB 0.085 40.797 40.800 -0.147 0.000 0.900 65 D HN 0.243 nan 8.370 nan 0.000 0.531 66 E N -1.201 118.965 120.200 -0.056 0.000 2.489 66 E HA 0.078 4.427 4.350 -0.002 0.000 0.193 66 E C -0.220 176.160 176.600 -0.366 0.000 1.057 66 E CA 0.029 56.321 56.400 -0.180 0.000 0.866 66 E CB 0.425 30.005 29.700 -0.200 0.000 0.916 66 E HN 0.202 nan 8.360 nan 0.000 0.500 67 F N -0.444 119.514 119.950 0.013 0.000 2.598 67 F HA 0.260 4.786 4.527 -0.002 0.000 0.327 67 F C 1.103 176.944 175.800 0.068 0.000 1.057 67 F CA -0.920 57.142 58.000 0.104 0.000 0.957 67 F CB 1.507 40.689 39.000 0.304 0.000 1.278 67 F HN -0.224 nan 8.300 nan 0.000 0.484 68 D N 0.576 121.129 120.400 0.255 0.000 2.392 68 D HA 0.319 4.958 4.640 -0.002 0.000 0.206 68 D C -0.039 176.339 176.300 0.131 0.000 1.046 68 D CA 0.592 54.665 54.000 0.121 0.000 0.865 68 D CB 0.933 41.754 40.800 0.034 0.000 0.969 68 D HN 0.393 nan 8.370 nan 0.000 0.509 69 A N 0.621 123.556 122.820 0.190 0.000 2.594 69 A HA 0.556 4.875 4.320 -0.002 0.000 0.295 69 A C -1.996 175.545 177.584 -0.072 0.000 1.071 69 A CA -0.584 51.478 52.037 0.043 0.000 0.685 69 A CB 1.753 20.696 19.000 -0.096 0.000 1.285 69 A HN 0.048 nan 8.150 nan 0.000 0.405 70 L N 1.715 122.761 121.223 -0.295 0.000 2.333 70 L HA 0.734 5.073 4.340 -0.002 0.000 0.280 70 L C -1.082 175.642 176.870 -0.243 0.000 1.004 70 L CA -0.413 54.089 54.840 -0.563 0.000 0.820 70 L CB 1.904 43.371 42.059 -0.986 0.000 1.247 70 L HN 0.490 nan 8.230 nan 0.000 0.416 71 V N 5.412 125.206 119.914 -0.200 0.000 2.398 71 V HA 0.340 4.459 4.120 -0.002 0.000 0.286 71 V C -0.553 175.508 176.094 -0.054 0.000 1.026 71 V CA -0.443 61.763 62.300 -0.156 0.000 0.868 71 V CB 1.275 32.883 31.823 -0.358 0.000 0.982 71 V HN 0.619 nan 8.190 nan 0.000 0.443 72 F N 4.324 124.242 119.950 -0.053 0.000 2.371 72 F HA 0.511 5.038 4.527 -0.001 0.000 0.363 72 F C 0.540 176.265 175.800 -0.125 0.000 1.122 72 F CA 0.113 58.056 58.000 -0.094 0.000 1.129 72 F CB 1.289 40.197 39.000 -0.154 0.000 1.173 72 F HN 0.437 nan 8.300 nan 0.000 0.489 73 S N 7.109 122.446 115.700 -0.604 0.000 2.420 73 S HA 0.326 4.795 4.470 -0.002 0.000 0.313 73 S C -0.138 174.094 174.600 -0.614 0.000 1.079 73 S CA -0.618 57.412 58.200 -0.283 0.000 1.104 73 S CB -0.090 63.079 63.200 -0.052 0.000 0.969 73 S HN 0.875 nan 8.310 nan 0.000 0.471 74 C N 4.320 123.276 119.300 -0.573 0.000 2.639 74 C HA 0.882 5.341 4.460 -0.002 0.000 0.360 74 C C 1.112 176.006 174.990 -0.159 0.000 1.351 74 C CA 0.728 59.534 59.018 -0.353 0.000 2.408 74 C CB -0.100 27.499 27.740 -0.235 0.000 2.517 74 C HN 1.039 nan 8.230 nan 0.000 0.696 75 G N 1.535 110.299 108.800 -0.061 0.000 2.428 75 G HA2 0.252 4.211 3.960 -0.002 0.000 0.304 75 G HA3 0.252 4.211 3.960 -0.002 0.000 0.304 75 G C -0.623 174.290 174.900 0.023 0.000 1.303 75 G CA -0.150 44.942 45.100 -0.013 0.000 0.825 75 G HN 0.463 nan 8.290 nan 0.000 0.484 76 D N 0.159 120.577 120.400 0.031 0.000 2.371 76 D HA 0.124 4.763 4.640 -0.002 0.000 0.221 76 D C 2.387 178.737 176.300 0.082 0.000 0.986 76 D CA 1.056 55.083 54.000 0.046 0.000 0.899 76 D CB 0.183 41.007 40.800 0.040 0.000 0.902 76 D HN 0.501 nan 8.370 nan 0.000 0.530 77 A N 0.278 123.156 122.820 0.096 0.000 2.015 77 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 77 A C 2.387 180.109 177.584 0.230 0.000 1.163 77 A CA 0.750 52.886 52.037 0.165 0.000 0.646 77 A CB -0.417 18.675 19.000 0.153 0.000 0.806 77 A HN 0.154 nan 8.150 nan 0.000 0.448 78 V N 0.515 120.543 119.914 0.191 0.000 2.295 78 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 78 V C -0.172 176.041 176.094 0.198 0.000 1.049 78 V CA 2.316 64.743 62.300 0.211 0.000 1.024 78 V CB -1.649 30.258 31.823 0.140 0.000 0.648 78 V HN 0.392 nan 8.190 nan 0.000 0.447 79 P HA -0.097 nan 4.420 nan 0.000 0.223 79 P C 1.299 178.665 177.300 0.110 0.000 1.144 79 P CA 1.393 64.551 63.100 0.097 0.000 0.783 79 P CB -0.141 31.591 31.700 0.054 0.000 0.771 80 V N -6.173 113.836 119.914 0.159 0.000 3.578 80 V HA 0.197 4.316 4.120 -0.002 0.000 0.290 80 V C 1.705 177.872 176.094 0.122 0.000 1.376 80 V CA -0.254 62.104 62.300 0.095 0.000 1.083 80 V CB -1.578 30.355 31.823 0.183 0.000 0.911 80 V HN -0.061 nan 8.190 nan 0.000 0.433 81 F N 2.221 122.247 119.950 0.126 0.000 2.120 81 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 81 F C 2.333 178.173 175.800 0.068 0.000 1.095 81 F CA 2.502 60.602 58.000 0.166 0.000 1.249 81 F CB -0.065 39.057 39.000 0.203 0.000 0.995 81 F HN 0.198 nan 8.300 nan 0.000 0.480 82 Q N -0.231 119.555 119.800 -0.023 0.000 2.172 82 Q HA -0.205 4.134 4.340 -0.002 0.000 0.200 82 Q C 2.190 177.999 176.000 -0.318 0.000 0.964 82 Q CA 1.522 57.195 55.803 -0.217 0.000 0.855 82 Q CB -0.262 28.448 28.738 -0.046 0.000 0.918 82 Q HN 0.625 nan 8.270 nan 0.000 0.444 83 Q N -0.375 119.209 119.800 -0.359 0.000 2.124 83 Q HA -0.161 4.177 4.340 -0.002 0.000 0.202 83 Q C 0.297 175.947 176.000 -0.584 0.000 0.977 83 Q CA 1.180 56.652 55.803 -0.552 0.000 0.850 83 Q CB 0.117 28.323 28.738 -0.887 0.000 0.901 83 Q HN 0.428 nan 8.270 nan 0.000 0.429 84 Y N -1.384 118.805 120.300 -0.184 0.000 2.720 84 Y HA 0.429 4.978 4.550 -0.002 0.000 0.277 84 Y C 1.207 176.887 175.900 -0.367 0.000 1.144 84 Y CA -0.481 57.497 58.100 -0.204 0.000 1.221 84 Y CB -0.347 38.062 38.460 -0.086 0.000 1.163 84 Y HN 0.044 nan 8.280 nan 0.000 0.537 85 A N 0.106 122.674 122.820 -0.419 0.000 2.024 85 A HA -0.253 4.066 4.320 -0.002 0.000 0.220 85 A C 1.771 179.181 177.584 -0.290 0.000 1.164 85 A CA 2.042 53.728 52.037 -0.585 0.000 0.643 85 A CB -0.518 18.162 19.000 -0.534 0.000 0.806 85 A HN 0.570 nan 8.150 nan 0.000 0.451 86 N N -0.399 118.186 118.700 -0.192 0.000 2.467 86 N HA 0.005 4.744 4.740 -0.002 0.000 0.184 86 N C 0.169 175.581 175.510 -0.164 0.000 1.106 86 N CA -0.014 52.955 53.050 -0.136 0.000 0.892 86 N CB 0.082 38.513 38.487 -0.093 0.000 0.969 86 N HN 0.345 nan 8.380 nan 0.000 0.454 87 Q N 0.795 120.447 119.800 -0.246 0.000 2.300 87 Q HA 0.020 4.359 4.340 -0.002 0.000 0.280 87 Q C -1.539 174.204 176.000 -0.428 0.000 1.033 87 Q CA -1.042 54.492 55.803 -0.447 0.000 0.903 87 Q CB 0.711 28.947 28.738 -0.836 0.000 1.195 87 Q HN 0.145 nan 8.270 nan 0.000 0.386 88 P HA -0.208 nan 4.420 nan 0.000 0.216 88 P C 0.898 178.170 177.300 -0.046 0.000 1.154 88 P CA 1.654 64.679 63.100 -0.124 0.000 0.865 88 P CB -0.153 31.522 31.700 -0.042 0.000 0.789 89 Y N -1.263 119.085 120.300 0.080 0.000 2.352 89 Y HA -0.048 4.502 4.550 -0.001 0.000 0.292 89 Y C 1.593 177.591 175.900 0.163 0.000 1.136 89 Y CA 0.900 59.065 58.100 0.108 0.000 1.227 89 Y CB -2.267 36.252 38.460 0.098 0.000 0.991 89 Y HN 0.005 nan 8.280 nan 0.000 0.545 90 N N 0.173 118.936 118.700 0.104 0.000 2.333 90 N HA -0.044 4.695 4.740 -0.002 0.000 0.178 90 N C 1.590 177.249 175.510 0.248 0.000 1.018 90 N CA 0.824 54.056 53.050 0.303 0.000 0.882 90 N CB 0.047 38.608 38.487 0.124 0.000 0.984 90 N HN 0.165 nan 8.380 nan 0.000 0.434 91 V N 1.640 121.604 119.914 0.083 0.000 2.307 91 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 91 V C 1.476 177.648 176.094 0.129 0.000 1.045 91 V CA 1.695 64.047 62.300 0.086 0.000 1.024 91 V CB -0.439 31.398 31.823 0.024 0.000 0.651 91 V HN 0.249 nan 8.190 nan 0.000 0.449 92 D N -0.171 120.308 120.400 0.132 0.000 2.123 92 D HA -0.069 4.570 4.640 -0.002 0.000 0.196 92 D C 1.164 177.565 176.300 0.167 0.000 0.992 92 D CA 0.661 54.744 54.000 0.139 0.000 0.833 92 D CB -0.444 40.442 40.800 0.143 0.000 0.954 92 D HN 0.291 nan 8.370 nan 0.000 0.455 96 V N 2.110 122.107 119.914 0.138 0.000 2.343 96 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 96 V C 2.242 178.484 176.094 0.246 0.000 1.051 96 V CA 1.876 64.289 62.300 0.188 0.000 1.036 96 V CB -0.348 31.558 31.823 0.138 0.000 0.654 96 V HN 0.237 nan 8.190 nan 0.000 0.451 97 I N -0.369 120.298 120.570 0.163 0.000 2.202 97 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 97 I C 2.562 178.756 176.117 0.128 0.000 1.091 97 I CA 1.675 63.053 61.300 0.130 0.000 1.368 97 I CB -0.381 37.709 38.000 0.150 0.000 1.058 97 I HN 0.248 nan 8.210 nan 0.000 0.410 98 K N 0.515 120.990 120.400 0.125 0.000 2.044 98 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 98 K C 2.054 178.704 176.600 0.083 0.000 1.049 98 K CA 2.107 58.454 56.287 0.100 0.000 0.927 98 K CB -0.080 32.475 32.500 0.091 0.000 0.713 98 K HN 0.233 nan 8.250 nan 0.000 0.443 99 T N 0.304 114.912 114.554 0.090 0.000 2.737 99 T HA -0.088 4.261 4.350 -0.002 0.000 0.265 99 T C 1.496 176.192 174.700 -0.007 0.000 1.038 99 T CA 1.347 63.462 62.100 0.026 0.000 1.144 99 T CB -0.325 68.542 68.868 -0.002 0.000 0.866 99 T HN 0.146 nan 8.240 nan 0.000 0.434 100 F N 1.567 121.484 119.950 -0.056 0.000 2.126 100 F HA -0.001 4.525 4.527 -0.002 0.000 0.299 100 F C 2.636 178.362 175.800 -0.123 0.000 1.096 100 F CA 1.232 59.177 58.000 -0.090 0.000 1.255 100 F CB -0.888 38.037 39.000 -0.125 0.000 0.997 100 F HN 0.226 nan 8.300 nan 0.000 0.479 101 G N -0.549 108.287 108.800 0.061 0.000 2.433 101 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 101 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 101 G C 1.485 176.385 174.900 -0.000 0.000 1.186 101 G CA 0.865 45.955 45.100 -0.018 0.000 0.779 101 G HN 0.365 nan 8.290 nan 0.000 0.543 102 E N 0.245 120.453 120.200 0.013 0.000 2.204 102 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 102 E C 2.050 178.635 176.600 -0.025 0.000 0.989 102 E CA 0.590 56.991 56.400 0.002 0.000 0.824 102 E CB -0.003 29.700 29.700 0.005 0.000 0.756 102 E HN 0.364 nan 8.360 nan 0.000 0.477 103 K N -0.243 120.124 120.400 -0.054 0.000 2.458 103 K HA 0.070 4.389 4.320 -0.002 0.000 0.194 103 K C 0.704 177.266 176.600 -0.063 0.000 1.024 103 K CA 0.404 56.644 56.287 -0.079 0.000 1.108 103 K CB 0.603 33.016 32.500 -0.146 0.000 0.846 103 K HN 0.200 nan 8.250 nan 0.000 0.518 104 G N 2.315 111.085 108.800 -0.049 0.000 2.176 104 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.252 104 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.252 104 G C -0.023 174.844 174.900 -0.054 0.000 1.024 104 G CA 0.121 45.193 45.100 -0.048 0.000 0.755 104 G HN 0.087 nan 8.290 nan 0.000 0.507 109 G N 2.564 111.606 108.800 0.403 0.000 2.576 109 G HA2 0.761 4.720 3.960 -0.002 0.000 0.290 109 G HA3 0.761 4.720 3.960 -0.002 0.000 0.290 109 G C -1.999 173.095 174.900 0.322 0.000 1.442 109 G CA -0.598 44.662 45.100 0.268 0.000 0.792 109 G HN 0.945 nan 8.290 nan 0.000 0.491 110 H N -2.493 116.691 119.070 0.191 0.000 2.931 110 H HA 0.746 5.301 4.556 -0.002 0.000 0.331 110 H C 1.091 176.477 175.328 0.097 0.000 1.273 110 H CA -0.234 55.895 56.048 0.135 0.000 1.171 110 H CB 1.262 31.114 29.762 0.149 0.000 1.898 110 H HN 1.533 nan 8.280 nan 0.000 0.562 111 C N 0.015 119.397 119.300 0.137 0.000 5.873 111 C HA -0.385 4.074 4.460 -0.002 0.000 0.327 111 C C 2.409 177.399 174.990 -0.002 0.000 2.428 111 C CA 3.199 62.281 59.018 0.106 0.000 2.193 111 C CB -1.855 25.938 27.740 0.088 0.000 3.236 111 C HN 1.305 nan 8.230 nan 0.000 0.269 112 A N 0.917 123.686 122.820 -0.085 0.000 2.345 112 A HA 0.504 4.823 4.320 -0.002 0.000 0.225 112 A C 1.920 179.246 177.584 -0.430 0.000 1.243 112 A CA 1.742 53.658 52.037 -0.200 0.000 0.875 112 A CB -0.821 18.076 19.000 -0.171 0.000 0.929 112 A HN 1.866 nan 8.150 nan 0.000 0.502 113 G N 0.888 109.448 108.800 -0.400 0.000 2.476 113 G HA2 0.061 4.020 3.960 -0.002 0.000 0.218 113 G HA3 0.061 4.020 3.960 -0.002 0.000 0.218 113 G C 1.128 175.345 174.900 -1.139 0.000 1.164 113 G CA 0.978 45.598 45.100 -0.800 0.000 0.768 113 G HN 0.848 nan 8.290 nan 0.000 0.560 118 D N 0.623 120.977 120.400 -0.077 0.000 2.149 118 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 118 D C 2.089 178.435 176.300 0.076 0.000 0.990 118 D CA 1.680 55.639 54.000 -0.069 0.000 0.839 118 D CB -0.052 40.657 40.800 -0.152 0.000 0.948 118 D HN 0.057 nan 8.370 nan 0.000 0.460 119 F N 0.390 120.324 119.950 -0.025 0.000 2.250 119 F HA -0.106 4.420 4.527 -0.002 0.000 0.301 119 F C 2.710 178.529 175.800 0.031 0.000 1.077 119 F CA 1.481 59.482 58.000 0.001 0.000 1.348 119 F CB -1.504 37.491 39.000 -0.007 0.000 1.040 119 F HN 0.124 nan 8.300 nan 0.000 0.509 120 T N -3.684 111.003 114.554 0.221 0.000 3.081 120 T HA 0.367 4.716 4.350 -0.002 0.000 0.255 120 T C 1.872 176.643 174.700 0.117 0.000 1.113 120 T CA 0.782 62.978 62.100 0.159 0.000 1.082 120 T CB 0.010 68.967 68.868 0.147 0.000 0.939 120 T HN 0.442 nan 8.240 nan 0.000 0.506 121 G N 2.094 110.957 108.800 0.104 0.000 2.195 121 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.246 121 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.246 121 G C 0.840 175.772 174.900 0.053 0.000 0.984 121 G CA 0.279 45.419 45.100 0.067 0.000 0.633 121 G HN 0.881 nan 8.290 nan 0.000 0.525 122 I N -0.473 120.149 120.570 0.086 0.000 2.830 122 I HA 0.088 4.257 4.170 -0.002 0.000 0.263 122 I C 2.216 178.377 176.117 0.072 0.000 1.230 122 I CA 1.884 63.268 61.300 0.139 0.000 1.480 122 I CB -0.623 37.517 38.000 0.234 0.000 1.095 122 I HN 0.219 nan 8.210 nan 0.000 0.455 123 T N -1.332 113.132 114.554 -0.150 0.000 3.148 123 T HA 0.089 4.437 4.350 -0.002 0.000 0.253 123 T C 0.783 175.320 174.700 -0.272 0.000 1.134 123 T CA -0.306 61.489 62.100 -0.508 0.000 1.051 123 T CB -0.437 68.172 68.868 -0.432 0.000 0.959 123 T HN 0.224 nan 8.240 nan 0.000 0.525 124 K N 1.772 122.103 120.400 -0.114 0.000 2.504 124 K HA 0.309 4.628 4.320 -0.002 0.000 0.278 124 K C 1.485 178.042 176.600 -0.071 0.000 1.025 124 K CA 1.226 57.473 56.287 -0.067 0.000 1.093 124 K CB -0.725 31.763 32.500 -0.020 0.000 0.873 124 K HN 0.367 nan 8.250 nan 0.000 0.483 125 G N 3.034 111.793 108.800 -0.068 0.000 2.184 125 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.264 125 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.264 125 G C -0.314 174.543 174.900 -0.072 0.000 0.975 125 G CA 0.385 45.453 45.100 -0.054 0.000 0.642 125 G HN 0.509 nan 8.290 nan 0.000 0.536 126 K N 0.652 120.974 120.400 -0.130 0.000 2.159 126 K HA 0.421 4.740 4.320 -0.002 0.000 0.266 126 K C 0.311 176.822 176.600 -0.148 0.000 0.975 126 K CA -0.660 55.534 56.287 -0.154 0.000 0.865 126 K CB 1.501 33.813 32.500 -0.312 0.000 1.087 126 K HN 0.242 nan 8.250 nan 0.000 0.446 127 K N 1.500 121.843 120.400 -0.096 0.000 2.379 127 K HA 0.164 4.483 4.320 -0.002 0.000 0.284 127 K C 0.139 176.692 176.600 -0.079 0.000 1.044 127 K CA -0.337 55.904 56.287 -0.077 0.000 0.974 127 K CB 0.629 33.096 32.500 -0.055 0.000 0.962 127 K HN 0.402 nan 8.250 nan 0.000 0.474 128 V N -0.588 119.280 119.914 -0.076 0.000 2.823 128 V HA 0.835 4.954 4.120 -0.002 0.000 0.312 128 V C -0.598 175.474 176.094 -0.038 0.000 1.072 128 V CA -1.213 61.057 62.300 -0.050 0.000 0.937 128 V CB 1.801 33.577 31.823 -0.078 0.000 1.013 128 V HN 0.742 nan 8.190 nan 0.000 0.430 129 A N 2.564 125.375 122.820 -0.014 0.000 2.312 129 A HA 0.940 5.259 4.320 -0.002 0.000 0.326 129 A C -0.471 177.102 177.584 -0.019 0.000 1.172 129 A CA -0.527 51.498 52.037 -0.020 0.000 0.821 129 A CB 1.522 20.514 19.000 -0.013 0.000 1.166 129 A HN 2.051 nan 8.150 nan 0.000 0.493 130 V N 2.389 122.287 119.914 -0.026 0.000 3.120 130 V HA 0.322 4.441 4.120 -0.002 0.000 0.303 130 V C -0.624 175.477 176.094 0.011 0.000 1.238 130 V CA -0.838 61.450 62.300 -0.020 0.000 1.008 130 V CB 1.948 33.737 31.823 -0.057 0.000 1.064 130 V HN 1.097 nan 8.190 nan 0.000 0.434 131 H N 5.539 124.588 119.070 -0.035 0.000 3.001 131 H HA 0.139 4.694 4.556 -0.002 0.000 0.334 131 H C -1.930 173.387 175.328 -0.018 0.000 1.034 131 H CA -0.025 56.014 56.048 -0.014 0.000 1.420 131 H CB 1.927 31.684 29.762 -0.008 0.000 1.405 131 H HN 0.442 nan 8.280 nan 0.000 0.593 132 P HA -0.169 nan 4.420 nan 0.000 0.216 132 P C 1.740 179.113 177.300 0.121 0.000 1.150 132 P CA 1.244 64.331 63.100 -0.022 0.000 0.843 132 P CB 0.170 31.805 31.700 -0.109 0.000 0.787 133 L N -1.764 119.661 121.223 0.337 0.000 2.275 133 L HA -0.078 4.261 4.340 -0.002 0.000 0.215 133 L C 2.166 179.099 176.870 0.107 0.000 1.119 133 L CA 1.185 56.140 54.840 0.193 0.000 0.790 133 L CB -0.755 41.393 42.059 0.148 0.000 0.919 133 L HN -0.046 nan 8.230 nan 0.000 0.443 134 A N -0.930 121.959 122.820 0.115 0.000 2.275 134 A HA -0.044 4.275 4.320 -0.002 0.000 0.212 134 A C 2.230 179.818 177.584 0.006 0.000 1.201 134 A CA 0.181 52.235 52.037 0.028 0.000 0.843 134 A CB -0.156 18.832 19.000 -0.020 0.000 0.873 134 A HN 0.217 nan 8.150 nan 0.000 0.492 135 K N 0.619 121.032 120.400 0.022 0.000 2.063 135 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 135 K C -1.057 175.542 176.600 -0.002 0.000 1.048 135 K CA 1.704 57.989 56.287 -0.002 0.000 0.928 135 K CB -0.697 31.802 32.500 -0.001 0.000 0.713 135 K HN 0.315 nan 8.250 nan 0.000 0.442 136 P HA -0.091 nan 4.420 nan 0.000 0.222 136 P C 0.397 177.711 177.300 0.024 0.000 1.147 136 P CA 1.186 64.295 63.100 0.016 0.000 0.790 136 P CB 0.076 31.790 31.700 0.023 0.000 0.780 137 A N -0.872 121.965 122.820 0.028 0.000 2.208 137 A HA 0.027 4.346 4.320 -0.002 0.000 0.209 137 A C 0.963 178.569 177.584 0.036 0.000 1.161 137 A CA 0.275 52.349 52.037 0.061 0.000 0.782 137 A CB -0.718 18.340 19.000 0.096 0.000 0.816 137 A HN 0.019 nan 8.150 nan 0.000 0.477 138 I N 1.082 121.642 120.570 -0.016 0.000 2.421 138 I HA 0.076 4.245 4.170 -0.002 0.000 0.291 138 I C 0.798 176.908 176.117 -0.012 0.000 1.089 138 I CA 0.619 61.895 61.300 -0.040 0.000 1.354 138 I CB 0.170 38.131 38.000 -0.065 0.000 1.413 138 I HN 0.445 nan 8.210 nan 0.000 0.513 139 Q N 3.574 123.378 119.800 0.005 0.000 2.431 139 Q HA 0.094 4.433 4.340 -0.002 0.000 0.244 139 Q C 1.190 177.189 176.000 -0.002 0.000 0.880 139 Q CA 0.490 56.302 55.803 0.015 0.000 0.954 139 Q CB 0.546 29.311 28.738 0.045 0.000 1.105 139 Q HN 0.670 nan 8.270 nan 0.000 0.558 140 N N 0.239 118.932 118.700 -0.012 0.000 2.368 140 N HA 0.031 4.770 4.740 -0.002 0.000 0.178 140 N C 0.807 176.280 175.510 -0.062 0.000 1.021 140 N CA 0.606 53.640 53.050 -0.026 0.000 0.875 140 N CB 0.274 38.751 38.487 -0.016 0.000 1.020 140 N HN 0.048 nan 8.380 nan 0.000 0.433 141 G N 0.416 109.160 108.800 -0.093 0.000 2.535 141 G HA2 0.541 4.500 3.960 -0.002 0.000 0.282 141 G HA3 0.541 4.500 3.960 -0.002 0.000 0.282 141 G C -0.600 174.247 174.900 -0.088 0.000 1.350 141 G CA -0.478 44.546 45.100 -0.127 0.000 1.039 141 G HN 0.064 nan 8.290 nan 0.000 0.509 142 I N 1.126 121.642 120.570 -0.091 0.000 2.405 142 I HA 0.383 4.552 4.170 -0.002 0.000 0.280 142 I C 0.544 176.623 176.117 -0.064 0.000 1.027 142 I CA -0.578 60.683 61.300 -0.064 0.000 1.161 142 I CB 1.468 39.434 38.000 -0.056 0.000 1.300 142 I HN 0.472 nan 8.210 nan 0.000 0.463 143 A N 4.711 127.498 122.820 -0.055 0.000 2.450 143 A HA 0.565 4.884 4.320 -0.002 0.000 0.255 143 A C 0.468 178.027 177.584 -0.042 0.000 1.096 143 A CA -0.049 51.958 52.037 -0.051 0.000 0.778 143 A CB 0.267 19.239 19.000 -0.046 0.000 1.031 143 A HN 0.717 nan 8.150 nan 0.000 0.494 144 T N -1.128 113.401 114.554 -0.042 0.000 2.938 144 T HA 0.486 4.835 4.350 -0.002 0.000 0.285 144 T C -0.162 174.516 174.700 -0.037 0.000 1.028 144 T CA -0.547 61.531 62.100 -0.037 0.000 1.005 144 T CB 1.368 70.213 68.868 -0.038 0.000 1.157 144 T HN 0.409 nan 8.240 nan 0.000 0.550 145 D N 0.451 120.830 120.400 -0.035 0.000 2.342 145 D HA 0.159 4.798 4.640 -0.002 0.000 0.221 145 D C 0.112 176.387 176.300 -0.042 0.000 1.101 145 D CA -0.001 53.977 54.000 -0.038 0.000 0.837 145 D CB 0.333 41.114 40.800 -0.031 0.000 0.938 145 D HN 0.489 nan 8.370 nan 0.000 0.508 146 E N 0.678 120.852 120.200 -0.044 0.000 2.373 146 E HA 0.107 4.456 4.350 -0.002 0.000 0.263 146 E C 1.262 177.824 176.600 -0.063 0.000 1.073 146 E CA -0.179 56.190 56.400 -0.051 0.000 0.894 146 E CB 1.357 31.026 29.700 -0.052 0.000 1.008 146 E HN 0.013 nan 8.360 nan 0.000 0.420 147 K N 0.485 120.836 120.400 -0.083 0.000 2.103 147 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 147 K C 0.809 177.340 176.600 -0.114 0.000 1.048 147 K CA 1.226 57.446 56.287 -0.112 0.000 0.930 147 K CB -0.006 32.388 32.500 -0.177 0.000 0.716 147 K HN 0.542 nan 8.250 nan 0.000 0.444 148 S N -0.242 115.394 115.700 -0.107 0.000 2.579 148 S HA 0.438 4.907 4.470 -0.002 0.000 0.272 148 S C -1.356 173.214 174.600 -0.050 0.000 1.141 148 S CA -1.207 56.955 58.200 -0.064 0.000 0.843 148 S CB 2.647 65.801 63.200 -0.077 0.000 1.122 148 S HN -0.084 nan 8.310 nan 0.000 0.468 149 E N 0.698 120.884 120.200 -0.023 0.000 2.275 149 E HA 0.522 4.871 4.350 -0.002 0.000 0.270 149 E C -1.317 175.241 176.600 -0.071 0.000 0.882 149 E CA -0.394 55.981 56.400 -0.043 0.000 0.758 149 E CB 2.333 32.013 29.700 -0.033 0.000 1.195 149 E HN 0.691 nan 8.360 nan 0.000 0.419 150 I N 1.988 122.468 120.570 -0.149 0.000 2.389 150 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 150 I C -0.684 175.286 176.117 -0.246 0.000 0.999 150 I CA -0.536 60.555 61.300 -0.349 0.000 1.129 150 I CB 1.502 39.219 38.000 -0.473 0.000 1.288 150 I HN 0.223 nan 8.210 nan 0.000 0.444 151 D N 5.126 125.406 120.400 -0.201 0.000 2.616 151 D HA 0.462 5.101 4.640 -0.002 0.000 0.238 151 D C 0.401 176.709 176.300 0.014 0.000 1.354 151 D CA 0.653 54.612 54.000 -0.069 0.000 0.970 151 D CB 1.599 42.386 40.800 -0.021 0.000 1.369 151 D HN 0.752 nan 8.370 nan 0.000 0.585 152 G N 4.569 113.362 108.800 -0.011 0.000 2.622 152 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.307 152 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.307 152 G C 0.918 175.831 174.900 0.022 0.000 1.226 152 G CA 0.389 45.512 45.100 0.040 0.000 0.997 152 G HN 0.561 nan 8.290 nan 0.000 0.551 153 N N 0.850 119.571 118.700 0.035 0.000 2.461 153 N HA 0.170 4.909 4.740 -0.002 0.000 0.188 153 N C 0.122 175.563 175.510 -0.115 0.000 1.134 153 N CA 0.490 53.514 53.050 -0.044 0.000 0.878 153 N CB -0.085 38.257 38.487 -0.241 0.000 0.972 153 N HN 0.314 nan 8.380 nan 0.000 0.456 154 F N 0.110 120.085 119.950 0.043 0.000 2.415 154 F HA 0.374 4.900 4.527 -0.002 0.000 0.348 154 F C -0.103 175.677 175.800 -0.033 0.000 1.119 154 F CA -0.714 57.343 58.000 0.095 0.000 1.069 154 F CB 0.659 39.692 39.000 0.056 0.000 1.124 154 F HN -0.210 nan 8.300 nan 0.000 0.472 155 F N 1.787 121.884 119.950 0.246 0.000 2.513 155 F HA 0.409 4.936 4.527 -0.002 0.000 0.358 155 F C -0.072 175.873 175.800 0.243 0.000 1.118 155 F CA -0.802 57.314 58.000 0.194 0.000 1.037 155 F CB 1.659 40.747 39.000 0.147 0.000 1.276 155 F HN 0.373 nan 8.300 nan 0.000 0.446 156 T N 0.182 114.916 114.554 0.299 0.000 2.876 156 T HA 0.911 5.260 4.350 -0.002 0.000 0.289 156 T C -0.638 174.154 174.700 0.152 0.000 1.014 156 T CA -0.862 61.385 62.100 0.245 0.000 0.986 156 T CB 2.044 71.024 68.868 0.187 0.000 1.021 156 T HN 0.589 nan 8.240 nan 0.000 0.458 157 A N 1.887 124.804 122.820 0.162 0.000 2.374 157 A HA 0.583 4.902 4.320 -0.002 0.000 0.317 157 A C 1.106 178.743 177.584 0.089 0.000 1.094 157 A CA -0.873 51.219 52.037 0.091 0.000 0.765 157 A CB 1.701 20.749 19.000 0.080 0.000 1.268 157 A HN 1.014 nan 8.150 nan 0.000 0.438 158 Q N -0.080 119.735 119.800 0.026 0.000 2.096 158 Q HA -0.157 4.181 4.340 -0.002 0.000 0.204 158 Q C 0.105 176.152 176.000 0.078 0.000 0.982 158 Q CA 2.365 58.176 55.803 0.014 0.000 0.850 158 Q CB 0.054 28.764 28.738 -0.047 0.000 0.901 158 Q HN 0.944 nan 8.270 nan 0.000 0.422 159 D N -3.540 116.923 120.400 0.106 0.000 2.851 159 D HA 0.037 4.676 4.640 -0.002 0.000 0.339 159 D C -0.014 176.360 176.300 0.124 0.000 1.347 159 D CA -0.387 53.739 54.000 0.210 0.000 0.888 159 D CB 0.039 40.967 40.800 0.213 0.000 1.431 159 D HN -0.159 nan 8.370 nan 0.000 0.509 160 E N -0.451 119.813 120.200 0.107 0.000 2.160 160 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 160 E C 1.172 177.748 176.600 -0.039 0.000 0.991 160 E CA 1.418 57.756 56.400 -0.104 0.000 0.810 160 E CB -0.287 29.397 29.700 -0.026 0.000 0.742 160 E HN 0.391 nan 8.360 nan 0.000 0.466 161 N N -0.269 118.462 118.700 0.051 0.000 2.515 161 N HA -0.054 4.685 4.740 -0.002 0.000 0.185 161 N C 0.905 176.550 175.510 0.225 0.000 1.109 161 N CA 1.396 54.520 53.050 0.123 0.000 0.903 161 N CB 0.341 38.889 38.487 0.103 0.000 0.969 161 N HN 0.273 nan 8.380 nan 0.000 0.450 162 T N -3.009 111.582 114.554 0.062 0.000 3.043 162 T HA 0.319 4.668 4.350 -0.002 0.000 0.272 162 T C 1.648 176.173 174.700 -0.291 0.000 0.990 162 T CA -0.340 61.670 62.100 -0.149 0.000 0.897 162 T CB -0.196 68.584 68.868 -0.147 0.000 1.111 162 T HN -0.045 nan 8.240 nan 0.000 0.529 163 I N 1.625 122.105 120.570 -0.149 0.000 2.248 163 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 163 I C 2.728 178.761 176.117 -0.141 0.000 1.107 163 I CA 1.744 62.940 61.300 -0.173 0.000 1.373 163 I CB -0.348 37.447 38.000 -0.342 0.000 1.055 163 I HN 0.563 nan 8.210 nan 0.000 0.418 164 W N 2.105 123.350 121.300 -0.091 0.000 2.364 164 W HA -0.117 4.542 4.660 -0.002 0.000 0.281 164 W C 1.413 177.923 176.519 -0.015 0.000 1.219 164 W CA 1.006 58.316 57.345 -0.059 0.000 1.220 164 W CB -1.920 27.506 29.460 -0.056 0.000 1.127 164 W HN 0.174 nan 8.180 nan 0.000 0.556 168 P HA -0.132 nan 4.420 nan 0.000 0.216 168 P C 1.021 178.386 177.300 0.110 0.000 1.150 168 P CA 1.897 65.055 63.100 0.097 0.000 0.843 168 P CB 0.067 31.824 31.700 0.095 0.000 0.787 169 K N -0.869 119.611 120.400 0.134 0.000 2.148 169 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 169 K C 1.909 178.620 176.600 0.185 0.000 1.050 169 K CA 0.932 57.329 56.287 0.184 0.000 0.942 169 K CB -0.640 31.999 32.500 0.233 0.000 0.724 169 K HN 0.009 nan 8.250 nan 0.000 0.446 170 V N 1.578 121.574 119.914 0.136 0.000 2.323 170 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 170 V C 2.125 178.229 176.094 0.016 0.000 1.041 170 V CA 1.287 63.564 62.300 -0.038 0.000 1.025 170 V CB -0.310 31.549 31.823 0.061 0.000 0.656 170 V HN 0.244 nan 8.190 nan 0.000 0.451 171 I N -0.102 120.534 120.570 0.110 0.000 2.163 171 I HA -0.176 3.993 4.170 -0.002 0.000 0.243 171 I C 2.622 178.785 176.117 0.077 0.000 1.085 171 I CA 1.497 62.875 61.300 0.131 0.000 1.347 171 I CB -1.321 36.757 38.000 0.130 0.000 1.044 171 I HN 0.373 nan 8.210 nan 0.000 0.408 172 E N 0.760 121.004 120.200 0.073 0.000 2.118 172 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 172 E C 2.200 178.826 176.600 0.045 0.000 0.992 172 E CA 1.494 57.932 56.400 0.063 0.000 0.804 172 E CB -0.105 29.642 29.700 0.078 0.000 0.741 172 E HN 0.478 nan 8.360 nan 0.000 0.458 173 A N 0.263 123.098 122.820 0.025 0.000 2.168 173 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 173 A C 1.987 179.545 177.584 -0.044 0.000 1.152 173 A CA 0.462 52.497 52.037 -0.003 0.000 0.716 173 A CB -0.170 18.795 19.000 -0.059 0.000 0.794 173 A HN 0.142 nan 8.150 nan 0.000 0.465 174 L N -0.559 120.638 121.223 -0.042 0.000 2.667 174 L HA 0.178 4.517 4.340 -0.002 0.000 0.232 174 L C 0.604 177.465 176.870 -0.015 0.000 1.138 174 L CA 0.003 54.813 54.840 -0.050 0.000 0.921 174 L CB -0.082 41.929 42.059 -0.079 0.000 1.180 174 L HN 0.439 nan 8.230 nan 0.000 0.487 175 K N 0.000 120.403 120.400 0.005 0.000 2.780 175 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 175 K CA 0.000 56.294 56.287 0.011 0.000 0.838 175 K CB 0.000 32.513 32.500 0.022 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543