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_D 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 K N 1.499 121.884 120.400 -0.025 0.000 2.469 3 K HA 0.226 4.556 4.320 0.017 0.000 0.274 3 K C -0.182 176.401 176.600 -0.028 0.000 0.983 3 K CA 0.513 56.781 56.287 -0.032 0.000 0.974 3 K CB 0.580 33.056 32.500 -0.041 0.000 0.913 3 K HN 0.660 nan 8.250 nan 0.000 0.493 4 K N 0.959 121.360 120.400 0.002 0.000 2.426 4 K HA 0.344 4.675 4.320 0.017 0.000 0.254 4 K C -0.936 175.809 176.600 0.242 0.000 0.936 4 K CA -0.771 55.568 56.287 0.086 0.000 0.801 4 K CB 2.279 34.779 32.500 0.000 0.000 1.139 4 K HN 0.346 nan 8.250 nan 0.000 0.424 5 V N 1.227 121.258 119.914 0.195 0.000 2.555 5 V HA 0.747 4.877 4.120 0.017 0.000 0.302 5 V C -0.914 175.256 176.094 0.127 0.000 1.038 5 V CA -0.504 61.858 62.300 0.104 0.000 0.887 5 V CB 1.467 33.123 31.823 -0.279 0.000 0.991 5 V HN 0.858 nan 8.190 nan 0.000 0.434 6 A N 6.382 129.091 122.820 -0.185 0.000 2.316 6 A HA 0.685 5.016 4.320 0.017 0.000 0.311 6 A C -0.374 177.096 177.584 -0.190 0.000 1.339 6 A CA -0.401 51.377 52.037 -0.432 0.000 0.960 6 A CB 0.411 18.822 19.000 -0.983 0.000 1.152 6 A HN 1.144 nan 8.150 nan 0.000 0.547 7 V N 4.816 124.736 119.914 0.010 0.000 2.383 7 V HA 0.240 4.370 4.120 0.017 0.000 0.275 7 V C 0.082 176.179 176.094 0.006 0.000 1.036 7 V CA -0.156 62.137 62.300 -0.012 0.000 0.889 7 V CB 0.975 32.821 31.823 0.039 0.000 0.985 7 V HN 0.728 nan 8.190 nan 0.000 0.459 8 L N 4.905 126.080 121.223 -0.080 0.000 2.272 8 L HA 0.729 5.079 4.340 0.017 0.000 0.289 8 L C 0.336 177.079 176.870 -0.211 0.000 1.032 8 L CA -0.321 54.470 54.840 -0.082 0.000 0.810 8 L CB 1.434 43.459 42.059 -0.056 0.000 1.205 8 L HN 0.719 nan 8.230 nan 0.000 0.422 9 A N 4.206 126.935 122.820 -0.151 0.000 2.291 9 A HA 0.651 4.982 4.320 0.017 0.000 0.311 9 A C -0.065 177.412 177.584 -0.178 0.000 1.224 9 A CA -0.600 51.320 52.037 -0.195 0.000 0.821 9 A CB 1.146 20.067 19.000 -0.131 0.000 1.172 9 A HN 0.523 nan 8.150 nan 0.000 0.494 10 V N 0.674 120.439 119.914 -0.248 0.000 3.385 10 V HA 0.558 4.689 4.120 0.017 0.000 0.301 10 V C 0.163 176.195 176.094 -0.103 0.000 1.082 10 V CA -0.669 61.547 62.300 -0.140 0.000 1.085 10 V CB 0.997 32.763 31.823 -0.095 0.000 1.152 10 V HN 0.851 nan 8.190 nan 0.000 0.465 11 N N 1.762 120.413 118.700 -0.082 0.000 2.576 11 N HA 0.541 5.292 4.740 0.017 0.000 0.269 11 N C -2.835 172.654 175.510 -0.036 0.000 1.058 11 N CA -1.687 51.313 53.050 -0.082 0.000 0.860 11 N CB 1.608 40.006 38.487 -0.148 0.000 1.249 11 N HN 0.727 nan 8.380 nan 0.000 0.525 12 P HA 0.188 nan 4.420 nan 0.000 0.281 12 P C -0.662 176.626 177.300 -0.020 0.000 1.249 12 P CA -0.481 62.612 63.100 -0.012 0.000 0.810 12 P CB 1.580 33.285 31.700 0.007 0.000 1.008 13 V N 2.548 122.446 119.914 -0.027 0.000 2.612 13 V HA 0.257 4.388 4.120 0.017 0.000 0.301 13 V C 0.283 176.381 176.094 0.007 0.000 1.046 13 V CA -0.954 61.321 62.300 -0.041 0.000 0.946 13 V CB 1.079 32.861 31.823 -0.069 0.000 1.003 13 V HN 0.618 nan 8.190 nan 0.000 0.459 14 N N 4.408 123.123 118.700 0.024 0.000 2.416 14 N HA 0.128 4.879 4.740 0.017 0.000 0.265 14 N C 1.028 176.586 175.510 0.080 0.000 1.195 14 N CA 0.895 53.986 53.050 0.068 0.000 0.943 14 N CB 1.621 40.176 38.487 0.114 0.000 1.115 14 N HN 0.882 nan 8.380 nan 0.000 0.481 15 G N 2.740 111.600 108.800 0.100 0.000 2.421 15 G HA2 -0.218 3.752 3.960 0.017 0.000 0.217 15 G HA3 -0.218 3.752 3.960 0.017 0.000 0.217 15 G C 1.776 176.801 174.900 0.208 0.000 1.143 15 G CA 0.489 45.707 45.100 0.196 0.000 0.784 15 G HN 0.711 nan 8.290 nan 0.000 0.541 16 C N 0.967 120.328 119.300 0.101 0.000 2.429 16 C HA 0.115 4.585 4.460 0.017 0.000 0.277 16 C C 3.194 178.157 174.990 -0.046 0.000 1.262 16 C CA 1.553 60.596 59.018 0.041 0.000 1.733 16 C CB -1.090 26.655 27.740 0.009 0.000 2.010 16 C HN 0.404 nan 8.230 nan 0.000 0.483 17 G N 0.470 109.230 108.800 -0.067 0.000 2.421 17 G HA2 -0.199 3.771 3.960 0.017 0.000 0.216 17 G HA3 -0.199 3.771 3.960 0.017 0.000 0.216 17 G C 1.499 176.288 174.900 -0.186 0.000 1.171 17 G CA 1.138 46.082 45.100 -0.260 0.000 0.775 17 G HN 0.550 nan 8.290 nan 0.000 0.543 18 L N -0.354 120.853 121.223 -0.027 0.000 1.989 18 L HA 0.103 4.453 4.340 0.017 0.000 0.211 18 L C 2.478 179.165 176.870 -0.305 0.000 1.071 18 L CA 1.742 56.508 54.840 -0.123 0.000 0.749 18 L CB -0.659 41.221 42.059 -0.298 0.000 0.890 18 L HN 0.191 nan 8.230 nan 0.000 0.431 19 F N -0.510 119.389 119.950 -0.086 0.000 2.502 19 F HA -0.061 4.476 4.527 0.016 0.000 0.298 19 F C 2.492 178.181 175.800 -0.184 0.000 1.111 19 F CA 0.776 58.705 58.000 -0.118 0.000 1.445 19 F CB -0.503 38.445 39.000 -0.088 0.000 1.081 19 F HN 0.219 nan 8.300 nan 0.000 0.558 20 Q N -0.783 118.928 119.800 -0.148 0.000 2.061 20 Q HA -0.227 4.123 4.340 0.017 0.000 0.204 20 Q C 1.936 177.701 176.000 -0.392 0.000 0.984 20 Q CA 1.915 57.550 55.803 -0.281 0.000 0.846 20 Q CB -0.387 28.101 28.738 -0.417 0.000 0.902 20 Q HN 0.433 nan 8.270 nan 0.000 0.421 21 Y N 0.552 120.618 120.300 -0.389 0.000 2.109 21 Y HA -0.197 4.362 4.550 0.015 0.000 0.285 21 Y C 2.164 177.444 175.900 -1.033 0.000 1.131 21 Y CA 0.981 58.626 58.100 -0.759 0.000 1.121 21 Y CB -0.560 37.540 38.460 -0.599 0.000 0.987 21 Y HN 0.047 nan 8.280 nan 0.000 0.495 22 L N -0.374 120.559 121.223 -0.483 0.000 2.083 22 L HA -0.187 4.163 4.340 0.017 0.000 0.209 22 L C 2.512 179.229 176.870 -0.256 0.000 1.083 22 L CA 1.491 56.024 54.840 -0.511 0.000 0.752 22 L CB -0.515 41.304 42.059 -0.401 0.000 0.899 22 L HN 0.285 nan 8.230 nan 0.000 0.433 23 E N 0.624 120.770 120.200 -0.091 0.000 2.072 23 E HA -0.202 4.158 4.350 0.017 0.000 0.191 23 E C 2.216 178.846 176.600 0.049 0.000 0.985 23 E CA 1.331 57.772 56.400 0.068 0.000 0.801 23 E CB 0.125 29.863 29.700 0.064 0.000 0.750 23 E HN 0.438 nan 8.360 nan 0.000 0.452 24 A N 0.578 123.332 122.820 -0.110 0.000 1.898 24 A HA -0.153 4.177 4.320 0.017 0.000 0.216 24 A C 1.913 179.541 177.584 0.073 0.000 1.181 24 A CA 1.123 53.121 52.037 -0.064 0.000 0.620 24 A CB -0.710 18.205 19.000 -0.142 0.000 0.819 24 A HN 0.191 nan 8.150 nan 0.000 0.442 25 F N -0.948 119.032 119.950 0.050 0.000 2.075 25 F HA -0.082 4.453 4.527 0.012 0.000 0.297 25 F C 2.068 178.011 175.800 0.239 0.000 1.113 25 F CA 0.659 58.720 58.000 0.102 0.000 1.218 25 F CB -1.566 37.439 39.000 0.009 0.000 0.984 25 F HN 0.357 nan 8.300 nan 0.000 0.472 26 F N 1.322 121.470 119.950 0.329 0.000 2.095 26 F HA -0.186 4.355 4.527 0.024 0.000 0.298 26 F C 2.280 178.201 175.800 0.202 0.000 1.104 26 F CA 1.826 60.029 58.000 0.338 0.000 1.232 26 F CB -0.682 38.493 39.000 0.292 0.000 0.987 26 F HN 0.046 nan 8.300 nan 0.000 0.475 27 E N -0.324 119.874 120.200 -0.003 0.000 2.204 27 E HA -0.187 4.174 4.350 0.017 0.000 0.195 27 E C 1.108 177.654 176.600 -0.090 0.000 0.990 27 E CA 1.033 57.357 56.400 -0.125 0.000 0.821 27 E CB -0.204 29.508 29.700 0.019 0.000 0.750 27 E HN 0.515 nan 8.360 nan 0.000 0.477 28 N N -0.505 118.204 118.700 0.016 0.000 2.235 28 N HA 0.039 4.789 4.740 0.017 0.000 0.209 28 N C 0.514 176.050 175.510 0.043 0.000 1.122 28 N CA 0.635 53.709 53.050 0.039 0.000 0.845 28 N CB 1.546 40.090 38.487 0.095 0.000 1.004 28 N HN 0.161 nan 8.380 nan 0.000 0.499 29 G N 1.674 110.487 108.800 0.022 0.000 2.198 29 G HA2 -0.279 3.692 3.960 0.017 0.000 0.260 29 G HA3 -0.279 3.692 3.960 0.017 0.000 0.260 29 G C 0.014 174.964 174.900 0.083 0.000 1.025 29 G CA -0.008 45.109 45.100 0.030 0.000 0.769 29 G HN 0.334 nan 8.290 nan 0.000 0.507 30 I N 1.238 121.906 120.570 0.164 0.000 2.365 30 I HA 0.332 4.512 4.170 0.017 0.000 0.291 30 I C 0.827 177.063 176.117 0.197 0.000 1.004 30 I CA -0.432 60.941 61.300 0.123 0.000 1.311 30 I CB 1.539 39.584 38.000 0.074 0.000 1.401 30 I HN 0.085 nan 8.210 nan 0.000 0.491 31 S N 5.418 121.158 115.700 0.067 0.000 2.584 31 S HA 0.553 5.034 4.470 0.017 0.000 0.273 31 S C -0.837 173.809 174.600 0.077 0.000 1.311 31 S CA -0.351 57.853 58.200 0.006 0.000 1.034 31 S CB 0.744 63.920 63.200 -0.040 0.000 0.939 31 S HN 0.502 nan 8.310 nan 0.000 0.513 32 Y N -0.811 119.540 120.300 0.085 0.000 2.609 32 Y HA 0.748 5.306 4.550 0.015 0.000 0.336 32 Y C -0.920 175.059 175.900 0.133 0.000 1.129 32 Y CA -1.317 56.845 58.100 0.104 0.000 1.040 32 Y CB 1.255 39.790 38.460 0.126 0.000 1.310 32 Y HN 0.530 nan 8.280 nan 0.000 0.460 33 K N 1.572 122.126 120.400 0.257 0.000 2.468 33 K HA 0.757 5.087 4.320 0.017 0.000 0.252 33 K C -2.230 174.325 176.600 -0.075 0.000 0.932 33 K CA -0.877 55.428 56.287 0.030 0.000 0.794 33 K CB 2.441 34.970 32.500 0.049 0.000 1.241 33 K HN 0.708 nan 8.250 nan 0.000 0.428 34 V N 4.985 124.788 119.914 -0.186 0.000 2.357 34 V HA 0.443 4.573 4.120 0.017 0.000 0.284 34 V C -0.931 174.999 176.094 -0.274 0.000 1.018 34 V CA -0.636 61.592 62.300 -0.120 0.000 0.841 34 V CB 0.514 32.317 31.823 -0.033 0.000 0.991 34 V HN 0.584 nan 8.190 nan 0.000 0.437 35 F N 2.974 122.893 119.950 -0.052 0.000 2.411 35 F HA 0.690 5.227 4.527 0.016 0.000 0.352 35 F C 0.807 176.574 175.800 -0.055 0.000 1.123 35 F CA -0.584 57.391 58.000 -0.043 0.000 1.044 35 F CB 1.470 40.438 39.000 -0.054 0.000 1.135 35 F HN 0.556 nan 8.300 nan 0.000 0.461 36 A N 2.885 125.768 122.820 0.105 0.000 2.488 36 A HA 0.394 4.725 4.320 0.017 0.000 0.249 36 A C -0.002 177.610 177.584 0.046 0.000 1.083 36 A CA -0.468 51.587 52.037 0.031 0.000 0.768 36 A CB 0.098 19.091 19.000 -0.012 0.000 1.017 36 A HN 0.613 nan 8.150 nan 0.000 0.496 37 V N 3.603 123.512 119.914 -0.008 0.000 2.055 37 V HA 0.387 4.517 4.120 0.017 0.000 0.248 37 V C 0.636 176.574 176.094 -0.261 0.000 1.476 37 V CA 0.857 63.166 62.300 0.014 0.000 1.417 37 V CB -1.214 30.667 31.823 0.096 0.000 1.465 37 V HN 0.914 nan 8.190 nan 0.000 0.502 38 S N 1.061 116.620 115.700 -0.236 0.000 2.615 38 S HA 0.324 4.804 4.470 0.017 0.000 0.268 38 S C 0.125 174.682 174.600 -0.072 0.000 1.146 38 S CA -0.549 57.385 58.200 -0.443 0.000 0.818 38 S CB 1.927 64.969 63.200 -0.264 0.000 1.111 38 S HN 0.473 nan 8.310 nan 0.000 0.465 39 D N 1.331 121.730 120.400 -0.001 0.000 2.234 39 D HA 0.108 4.759 4.640 0.017 0.000 0.205 39 D C 0.963 177.293 176.300 0.049 0.000 0.962 39 D CA 1.377 55.435 54.000 0.097 0.000 0.855 39 D CB 0.039 40.909 40.800 0.117 0.000 0.951 39 D HN 0.677 nan 8.370 nan 0.000 0.500 40 T N -2.386 112.172 114.554 0.006 0.000 2.907 40 T HA 0.357 4.718 4.350 0.017 0.000 0.292 40 T C 0.747 175.444 174.700 -0.004 0.000 1.043 40 T CA -0.948 61.157 62.100 0.007 0.000 1.003 40 T CB 2.351 71.218 68.868 -0.001 0.000 1.084 40 T HN -0.035 nan 8.240 nan 0.000 0.483 41 K N 0.367 120.769 120.400 0.003 0.000 2.486 41 K HA 0.099 4.430 4.320 0.017 0.000 0.194 41 K C 0.514 177.106 176.600 -0.014 0.000 1.033 41 K CA 0.201 56.485 56.287 -0.006 0.000 1.004 41 K CB 0.272 32.767 32.500 -0.009 0.000 0.798 41 K HN 0.702 nan 8.250 nan 0.000 0.495 42 E N 2.236 122.428 120.200 -0.013 0.000 2.130 42 E HA 0.232 4.592 4.350 0.017 0.000 0.284 42 E C -0.354 176.232 176.600 -0.024 0.000 1.018 42 E CA -0.593 55.800 56.400 -0.013 0.000 0.817 42 E CB 0.584 30.279 29.700 -0.008 0.000 1.078 42 E HN 0.413 nan 8.360 nan 0.000 0.396 43 I N 0.357 120.914 120.570 -0.022 0.000 3.516 43 I HA 0.626 4.806 4.170 0.017 0.000 0.302 43 I C -0.925 175.183 176.117 -0.015 0.000 1.143 43 I CA -1.280 60.000 61.300 -0.033 0.000 1.003 43 I CB 1.895 39.865 38.000 -0.049 0.000 1.347 43 I HN 0.184 nan 8.210 nan 0.000 0.486 44 K N 0.368 120.759 120.400 -0.015 0.000 2.395 44 K HA 0.518 4.849 4.320 0.017 0.000 0.247 44 K C -0.766 175.840 176.600 0.010 0.000 0.973 44 K CA -0.709 55.579 56.287 0.001 0.000 0.828 44 K CB 2.342 34.841 32.500 -0.001 0.000 1.272 44 K HN 0.843 nan 8.250 nan 0.000 0.439 45 T N -1.300 113.270 114.554 0.026 0.000 2.847 45 T HA 0.142 4.503 4.350 0.017 0.000 0.279 45 T C 0.970 175.685 174.700 0.025 0.000 0.984 45 T CA -0.565 61.556 62.100 0.035 0.000 0.988 45 T CB 0.632 69.536 68.868 0.059 0.000 1.040 45 T HN 0.392 nan 8.240 nan 0.000 0.528 46 N N 1.075 119.793 118.700 0.028 0.000 2.137 46 N HA -0.130 4.620 4.740 0.017 0.000 0.190 46 N C 1.905 177.429 175.510 0.024 0.000 1.017 46 N CA 1.808 54.874 53.050 0.027 0.000 0.859 46 N CB -0.606 37.900 38.487 0.032 0.000 1.002 46 N HN 0.841 nan 8.380 nan 0.000 0.428 47 S N -0.980 114.735 115.700 0.024 0.000 2.593 47 S HA 0.410 4.891 4.470 0.017 0.000 0.217 47 S C 0.955 175.563 174.600 0.013 0.000 0.966 47 S CA 0.182 58.392 58.200 0.018 0.000 0.914 47 S CB -0.180 63.030 63.200 0.016 0.000 0.776 47 S HN 0.547 nan 8.310 nan 0.000 0.523 51 L N 6.296 127.537 121.223 0.029 0.000 2.409 51 L HA 0.776 5.127 4.340 0.017 0.000 0.272 51 L C -1.089 175.801 176.870 0.032 0.000 0.980 51 L CA -0.026 54.847 54.840 0.055 0.000 0.826 51 L CB 1.679 43.788 42.059 0.085 0.000 1.268 51 L HN 0.593 nan 8.230 nan 0.000 0.407 52 I N 6.360 126.951 120.570 0.035 0.000 2.355 52 I HA 0.494 4.675 4.170 0.017 0.000 0.288 52 I C 0.303 176.429 176.117 0.015 0.000 0.999 52 I CA -0.878 60.431 61.300 0.015 0.000 1.163 52 I CB 1.633 39.638 38.000 0.008 0.000 1.316 52 I HN 0.564 nan 8.210 nan 0.000 0.454 53 V N 1.955 121.864 119.914 -0.008 0.000 3.488 53 V HA 0.466 4.597 4.120 0.017 0.000 0.291 53 V C 0.657 176.716 176.094 -0.059 0.000 1.163 53 V CA -0.225 62.058 62.300 -0.028 0.000 0.971 53 V CB 1.138 32.932 31.823 -0.048 0.000 1.245 53 V HN 0.590 nan 8.190 nan 0.000 0.456 54 D N -0.181 120.148 120.400 -0.118 0.000 2.162 54 D HA 0.135 4.785 4.640 0.017 0.000 0.203 54 D C 0.265 176.463 176.300 -0.170 0.000 0.967 54 D CA 1.706 55.610 54.000 -0.160 0.000 0.840 54 D CB 0.294 40.946 40.800 -0.248 0.000 0.972 54 D HN 0.743 nan 8.370 nan 0.000 0.482 55 D N -1.482 118.798 120.400 -0.201 0.000 2.792 55 D HA 0.153 4.803 4.640 0.017 0.000 0.335 55 D C -1.397 174.929 176.300 0.043 0.000 1.353 55 D CA -0.561 53.378 54.000 -0.102 0.000 0.839 55 D CB 1.668 42.344 40.800 -0.207 0.000 1.396 55 D HN -0.134 nan 8.370 nan 0.000 0.479 56 V N -0.257 119.773 119.914 0.193 0.000 2.919 56 V HA 0.533 4.664 4.120 0.017 0.000 0.316 56 V C 1.530 177.837 176.094 0.355 0.000 1.077 56 V CA -0.718 61.717 62.300 0.225 0.000 0.977 56 V CB 1.535 33.442 31.823 0.141 0.000 1.039 56 V HN 0.766 nan 8.190 nan 0.000 0.441 57 I N 2.170 122.888 120.570 0.248 0.000 2.361 57 I HA -0.118 4.062 4.170 0.017 0.000 0.251 57 I C 2.503 178.681 176.117 0.102 0.000 1.133 57 I CA 2.013 63.394 61.300 0.135 0.000 1.413 57 I CB -0.127 37.941 38.000 0.114 0.000 1.073 57 I HN 0.955 nan 8.210 nan 0.000 0.424 58 A N 0.808 123.717 122.820 0.148 0.000 1.997 58 A HA -0.272 4.058 4.320 0.017 0.000 0.221 58 A C 1.838 179.508 177.584 0.144 0.000 1.172 58 A CA 2.264 54.380 52.037 0.132 0.000 0.645 58 A CB -0.708 18.370 19.000 0.130 0.000 0.813 58 A HN 0.561 nan 8.150 nan 0.000 0.454 59 N N -1.034 117.780 118.700 0.191 0.000 2.412 59 N HA 0.033 4.783 4.740 0.017 0.000 0.184 59 N C 1.256 176.929 175.510 0.273 0.000 1.101 59 N CA 0.486 53.685 53.050 0.248 0.000 0.881 59 N CB 0.067 38.712 38.487 0.263 0.000 0.969 59 N HN 0.430 nan 8.380 nan 0.000 0.459 60 L N 1.105 122.344 121.223 0.027 0.000 2.179 60 L HA 0.117 4.467 4.340 0.017 0.000 0.208 60 L C 0.238 177.150 176.870 0.071 0.000 1.096 60 L CA 1.071 55.785 54.840 -0.211 0.000 0.779 60 L CB -0.295 41.230 42.059 -0.889 0.000 0.922 60 L HN -0.144 nan 8.230 nan 0.000 0.443 61 K N -0.035 120.408 120.400 0.071 0.000 2.489 61 K HA 0.291 4.621 4.320 0.017 0.000 0.278 61 K C 1.124 177.717 176.600 -0.011 0.000 1.000 61 K CA 0.764 57.082 56.287 0.051 0.000 1.012 61 K CB -0.185 32.345 32.500 0.049 0.000 0.903 61 K HN 0.403 nan 8.250 nan 0.000 0.485 62 G N 2.274 111.016 108.800 -0.097 0.000 2.212 62 G HA2 -0.271 3.699 3.960 0.017 0.000 0.266 62 G HA3 -0.271 3.699 3.960 0.017 0.000 0.266 62 G C 0.327 174.964 174.900 -0.438 0.000 0.978 62 G CA 0.122 45.059 45.100 -0.271 0.000 0.632 62 G HN 0.821 nan 8.290 nan 0.000 0.537 63 H N -0.206 118.896 119.070 0.053 0.000 2.674 63 H HA 0.272 4.838 4.556 0.017 0.000 0.274 63 H C 1.817 177.225 175.328 0.134 0.000 1.121 63 H CA 0.511 56.616 56.048 0.095 0.000 1.132 63 H CB 0.524 30.390 29.762 0.173 0.000 1.606 63 H HN 0.517 nan 8.280 nan 0.000 0.558 64 E N 1.109 121.347 120.200 0.062 0.000 2.209 64 E HA -0.163 4.197 4.350 0.017 0.000 0.196 64 E C 1.863 178.294 176.600 -0.282 0.000 0.993 64 E CA 1.353 57.621 56.400 -0.220 0.000 0.819 64 E CB 0.050 29.428 29.700 -0.537 0.000 0.745 64 E HN 0.597 nan 8.360 nan 0.000 0.477 65 D N 1.070 121.383 120.400 -0.146 0.000 2.178 65 D HA -0.232 4.419 4.640 0.017 0.000 0.201 65 D C 0.902 177.147 176.300 -0.092 0.000 0.980 65 D CA 0.943 54.866 54.000 -0.129 0.000 0.842 65 D CB -0.318 40.428 40.800 -0.091 0.000 0.948 65 D HN 0.328 nan 8.370 nan 0.000 0.472 66 E N -0.655 119.504 120.200 -0.070 0.000 2.526 66 E HA 0.083 4.443 4.350 0.017 0.000 0.198 66 E C -0.373 175.903 176.600 -0.540 0.000 1.091 66 E CA 0.128 56.361 56.400 -0.279 0.000 0.880 66 E CB -0.062 29.437 29.700 -0.336 0.000 0.873 66 E HN 0.301 nan 8.360 nan 0.000 0.527 67 F N -0.686 119.277 119.950 0.022 0.000 2.603 67 F HA 0.260 4.796 4.527 0.016 0.000 0.317 67 F C 0.939 176.774 175.800 0.057 0.000 1.066 67 F CA -1.042 57.022 58.000 0.107 0.000 0.941 67 F CB 1.606 40.807 39.000 0.335 0.000 1.291 67 F HN -0.235 nan 8.300 nan 0.000 0.472 68 D N 0.788 121.342 120.400 0.257 0.000 2.389 68 D HA 0.363 5.013 4.640 0.017 0.000 0.206 68 D C -0.032 176.350 176.300 0.138 0.000 1.055 68 D CA 0.571 54.643 54.000 0.120 0.000 0.856 68 D CB 1.028 41.851 40.800 0.037 0.000 0.957 68 D HN 0.421 nan 8.370 nan 0.000 0.509 69 A N 0.623 123.581 122.820 0.230 0.000 2.604 69 A HA 0.558 4.888 4.320 0.017 0.000 0.295 69 A C -2.085 175.500 177.584 0.000 0.000 1.067 69 A CA -0.602 51.486 52.037 0.085 0.000 0.683 69 A CB 1.585 20.544 19.000 -0.067 0.000 1.281 69 A HN 0.050 nan 8.150 nan 0.000 0.407 70 L N 1.604 122.710 121.223 -0.196 0.000 2.362 70 L HA 0.754 5.105 4.340 0.017 0.000 0.275 70 L C -1.173 175.586 176.870 -0.184 0.000 0.998 70 L CA -0.434 54.139 54.840 -0.445 0.000 0.820 70 L CB 2.055 43.623 42.059 -0.820 0.000 1.270 70 L HN 0.525 nan 8.230 nan 0.000 0.415 71 V N 5.135 124.952 119.914 -0.163 0.000 2.398 71 V HA 0.354 4.485 4.120 0.017 0.000 0.286 71 V C -0.606 175.464 176.094 -0.040 0.000 1.026 71 V CA -0.451 61.767 62.300 -0.136 0.000 0.868 71 V CB 1.350 32.974 31.823 -0.331 0.000 0.982 71 V HN 0.605 nan 8.190 nan 0.000 0.443 72 F N 4.169 124.083 119.950 -0.061 0.000 2.371 72 F HA 0.501 5.038 4.527 0.016 0.000 0.363 72 F C 0.576 176.294 175.800 -0.137 0.000 1.122 72 F CA 0.108 58.038 58.000 -0.117 0.000 1.129 72 F CB 1.326 40.195 39.000 -0.218 0.000 1.173 72 F HN 0.436 nan 8.300 nan 0.000 0.489 73 S N 7.131 122.464 115.700 -0.611 0.000 2.423 73 S HA 0.303 4.783 4.470 0.017 0.000 0.317 73 S C -0.067 174.154 174.600 -0.631 0.000 1.065 73 S CA -0.626 57.401 58.200 -0.289 0.000 1.111 73 S CB -0.185 62.968 63.200 -0.078 0.000 0.968 73 S HN 0.878 nan 8.310 nan 0.000 0.474 74 C N 4.345 123.289 119.300 -0.594 0.000 2.705 74 C HA 0.844 5.314 4.460 0.017 0.000 0.348 74 C C 1.099 175.987 174.990 -0.171 0.000 1.386 74 C CA 0.737 59.532 59.018 -0.371 0.000 2.361 74 C CB -0.237 27.365 27.740 -0.229 0.000 2.486 74 C HN 1.026 nan 8.230 nan 0.000 0.728 75 G N 1.539 110.299 108.800 -0.067 0.000 2.441 75 G HA2 0.262 4.232 3.960 0.017 0.000 0.294 75 G HA3 0.262 4.232 3.960 0.017 0.000 0.294 75 G C -0.538 174.374 174.900 0.020 0.000 1.393 75 G CA -0.175 44.915 45.100 -0.017 0.000 0.796 75 G HN 0.488 nan 8.290 nan 0.000 0.494 76 D N 0.123 120.540 120.400 0.029 0.000 2.378 76 D HA 0.036 4.687 4.640 0.017 0.000 0.222 76 D C 2.449 178.797 176.300 0.080 0.000 0.980 76 D CA 1.181 55.208 54.000 0.045 0.000 0.907 76 D CB 0.037 40.860 40.800 0.039 0.000 0.899 76 D HN 0.529 nan 8.370 nan 0.000 0.527 77 A N 0.325 123.199 122.820 0.091 0.000 1.972 77 A HA -0.134 4.197 4.320 0.017 0.000 0.219 77 A C 2.441 180.161 177.584 0.228 0.000 1.169 77 A CA 0.857 52.989 52.037 0.159 0.000 0.635 77 A CB -0.491 18.597 19.000 0.145 0.000 0.810 77 A HN 0.164 nan 8.150 nan 0.000 0.446 78 V N 0.501 120.530 119.914 0.193 0.000 2.295 78 V HA -0.156 3.974 4.120 0.017 0.000 0.246 78 V C -0.199 176.017 176.094 0.202 0.000 1.049 78 V CA 2.326 64.758 62.300 0.220 0.000 1.024 78 V CB -1.585 30.328 31.823 0.150 0.000 0.648 78 V HN 0.391 nan 8.190 nan 0.000 0.447 79 P HA -0.098 nan 4.420 nan 0.000 0.226 79 P C 1.253 178.619 177.300 0.110 0.000 1.146 79 P CA 1.390 64.548 63.100 0.096 0.000 0.773 79 P CB -0.152 31.580 31.700 0.053 0.000 0.772 80 V N -6.396 113.614 119.914 0.160 0.000 3.427 80 V HA 0.208 4.339 4.120 0.017 0.000 0.305 80 V C 1.675 177.845 176.094 0.126 0.000 1.412 80 V CA -0.280 62.081 62.300 0.102 0.000 1.086 80 V CB -1.516 30.421 31.823 0.191 0.000 0.964 80 V HN -0.079 nan 8.190 nan 0.000 0.439 81 F N 2.411 122.433 119.950 0.120 0.000 2.091 81 F HA -0.201 4.337 4.527 0.018 0.000 0.299 81 F C 2.398 178.225 175.800 0.046 0.000 1.103 81 F CA 2.669 60.760 58.000 0.151 0.000 1.228 81 F CB -0.127 38.988 39.000 0.191 0.000 0.984 81 F HN 0.215 nan 8.300 nan 0.000 0.477 82 Q N -0.330 119.465 119.800 -0.008 0.000 2.124 82 Q HA -0.270 4.081 4.340 0.017 0.000 0.202 82 Q C 2.306 178.116 176.000 -0.317 0.000 0.977 82 Q CA 1.657 57.344 55.803 -0.194 0.000 0.850 82 Q CB -0.458 28.257 28.738 -0.038 0.000 0.901 82 Q HN 0.628 nan 8.270 nan 0.000 0.429 83 Q N -0.091 119.495 119.800 -0.357 0.000 2.170 83 Q HA -0.165 4.185 4.340 0.017 0.000 0.203 83 Q C 0.199 175.823 176.000 -0.626 0.000 0.976 83 Q CA 1.139 56.606 55.803 -0.559 0.000 0.858 83 Q CB 0.284 28.526 28.738 -0.826 0.000 0.907 83 Q HN 0.412 nan 8.270 nan 0.000 0.433 84 Y N -1.486 118.696 120.300 -0.196 0.000 2.734 84 Y HA 0.415 4.975 4.550 0.017 0.000 0.278 84 Y C 1.092 176.758 175.900 -0.389 0.000 1.108 84 Y CA -0.231 57.739 58.100 -0.216 0.000 1.211 84 Y CB -0.143 38.261 38.460 -0.093 0.000 1.182 84 Y HN 0.123 nan 8.280 nan 0.000 0.547 85 A N -0.114 122.447 122.820 -0.432 0.000 2.070 85 A HA -0.212 4.119 4.320 0.017 0.000 0.220 85 A C 1.681 179.073 177.584 -0.320 0.000 1.159 85 A CA 1.848 53.509 52.037 -0.626 0.000 0.656 85 A CB -0.426 18.225 19.000 -0.583 0.000 0.800 85 A HN 0.523 nan 8.150 nan 0.000 0.453 86 N N -0.403 118.170 118.700 -0.211 0.000 2.353 86 N HA 0.027 4.777 4.740 0.017 0.000 0.185 86 N C 0.112 175.517 175.510 -0.176 0.000 1.098 86 N CA -0.033 52.927 53.050 -0.150 0.000 0.872 86 N CB 0.115 38.541 38.487 -0.101 0.000 0.970 86 N HN 0.315 nan 8.380 nan 0.000 0.467 87 Q N 0.855 120.497 119.800 -0.263 0.000 2.286 87 Q HA 0.014 4.364 4.340 0.017 0.000 0.290 87 Q C -1.524 174.214 176.000 -0.437 0.000 1.049 87 Q CA -0.914 54.617 55.803 -0.454 0.000 0.923 87 Q CB 0.596 28.799 28.738 -0.891 0.000 1.183 87 Q HN 0.153 nan 8.270 nan 0.000 0.383 88 P HA -0.211 nan 4.420 nan 0.000 0.217 88 P C 0.906 178.170 177.300 -0.061 0.000 1.151 88 P CA 1.666 64.691 63.100 -0.126 0.000 0.849 88 P CB -0.148 31.530 31.700 -0.037 0.000 0.787 89 Y N -1.888 118.454 120.300 0.070 0.000 2.352 89 Y HA -0.026 4.534 4.550 0.017 0.000 0.292 89 Y C 1.761 177.750 175.900 0.148 0.000 1.136 89 Y CA 0.800 58.960 58.100 0.099 0.000 1.227 89 Y CB -1.977 36.538 38.460 0.093 0.000 0.991 89 Y HN -0.085 nan 8.280 nan 0.000 0.545 90 N N 0.505 119.237 118.700 0.053 0.000 2.333 90 N HA -0.049 4.702 4.740 0.017 0.000 0.178 90 N C 1.862 177.500 175.510 0.214 0.000 1.018 90 N CA 1.177 54.379 53.050 0.254 0.000 0.882 90 N CB -0.251 38.276 38.487 0.066 0.000 0.984 90 N HN 0.345 nan 8.380 nan 0.000 0.434 91 V N 1.774 121.723 119.914 0.058 0.000 2.295 91 V HA -0.189 3.941 4.120 0.017 0.000 0.246 91 V C 1.590 177.752 176.094 0.114 0.000 1.049 91 V CA 1.633 63.974 62.300 0.069 0.000 1.024 91 V CB -0.428 31.401 31.823 0.009 0.000 0.648 91 V HN 0.165 nan 8.190 nan 0.000 0.447 92 D N -0.253 120.217 120.400 0.118 0.000 2.117 92 D HA -0.053 4.597 4.640 0.017 0.000 0.197 92 D C 1.178 177.568 176.300 0.151 0.000 0.987 92 D CA 0.560 54.636 54.000 0.125 0.000 0.829 92 D CB -0.416 40.462 40.800 0.130 0.000 0.961 92 D HN 0.290 nan 8.370 nan 0.000 0.460 96 V N 2.293 122.286 119.914 0.132 0.000 2.295 96 V HA -0.231 3.899 4.120 0.017 0.000 0.246 96 V C 2.312 178.548 176.094 0.237 0.000 1.049 96 V CA 2.047 64.458 62.300 0.185 0.000 1.024 96 V CB -0.421 31.473 31.823 0.118 0.000 0.648 96 V HN 0.236 nan 8.190 nan 0.000 0.447 97 I N -0.253 120.408 120.570 0.152 0.000 2.163 97 I HA -0.305 3.876 4.170 0.017 0.000 0.243 97 I C 2.582 178.782 176.117 0.138 0.000 1.085 97 I CA 1.968 63.349 61.300 0.135 0.000 1.347 97 I CB -0.422 37.677 38.000 0.166 0.000 1.044 97 I HN 0.270 nan 8.210 nan 0.000 0.408 98 K N 0.468 120.947 120.400 0.132 0.000 2.032 98 K HA -0.196 4.134 4.320 0.017 0.000 0.209 98 K C 2.080 178.735 176.600 0.090 0.000 1.048 98 K CA 2.123 58.473 56.287 0.105 0.000 0.927 98 K CB -0.108 32.448 32.500 0.094 0.000 0.712 98 K HN 0.247 nan 8.250 nan 0.000 0.441 99 T N 0.562 115.177 114.554 0.101 0.000 2.708 99 T HA -0.120 4.240 4.350 0.017 0.000 0.266 99 T C 1.546 176.256 174.700 0.016 0.000 1.037 99 T CA 1.546 63.672 62.100 0.044 0.000 1.146 99 T CB -0.389 68.490 68.868 0.018 0.000 0.865 99 T HN 0.139 nan 8.240 nan 0.000 0.435 100 F N 1.615 121.537 119.950 -0.046 0.000 2.095 100 F HA -0.021 4.516 4.527 0.016 0.000 0.298 100 F C 2.683 178.417 175.800 -0.111 0.000 1.104 100 F CA 1.281 59.236 58.000 -0.076 0.000 1.232 100 F CB -1.093 37.845 39.000 -0.104 0.000 0.987 100 F HN 0.232 nan 8.300 nan 0.000 0.475 101 G N -0.583 108.259 108.800 0.070 0.000 2.459 101 G HA2 -0.254 3.716 3.960 0.017 0.000 0.217 101 G HA3 -0.254 3.716 3.960 0.017 0.000 0.217 101 G C 1.529 176.425 174.900 -0.007 0.000 1.183 101 G CA 0.968 46.056 45.100 -0.020 0.000 0.776 101 G HN 0.369 nan 8.290 nan 0.000 0.552 102 E N 0.209 120.416 120.200 0.012 0.000 2.153 102 E HA -0.087 4.273 4.350 0.017 0.000 0.194 102 E C 2.202 178.785 176.600 -0.028 0.000 0.988 102 E CA 0.795 57.195 56.400 -0.000 0.000 0.811 102 E CB -0.043 29.660 29.700 0.004 0.000 0.746 102 E HN 0.357 nan 8.360 nan 0.000 0.466 103 K N -0.559 119.806 120.400 -0.058 0.000 2.487 103 K HA 0.048 4.378 4.320 0.017 0.000 0.192 103 K C 0.758 177.315 176.600 -0.071 0.000 1.027 103 K CA 0.410 56.647 56.287 -0.084 0.000 1.054 103 K CB 0.540 32.949 32.500 -0.152 0.000 0.824 103 K HN 0.230 nan 8.250 nan 0.000 0.510 104 G N 1.867 110.632 108.800 -0.059 0.000 2.147 104 G HA2 -0.245 3.725 3.960 0.017 0.000 0.244 104 G HA3 -0.245 3.725 3.960 0.017 0.000 0.244 104 G C -0.022 174.837 174.900 -0.069 0.000 1.005 104 G CA 0.018 45.083 45.100 -0.060 0.000 0.713 104 G HN 0.077 nan 8.290 nan 0.000 0.515 109 G N 3.028 112.079 108.800 0.419 0.000 2.601 109 G HA2 0.717 4.687 3.960 0.017 0.000 0.291 109 G HA3 0.717 4.687 3.960 0.017 0.000 0.291 109 G C -2.018 173.095 174.900 0.355 0.000 1.456 109 G CA -0.552 44.725 45.100 0.295 0.000 0.804 109 G HN 0.915 nan 8.290 nan 0.000 0.499 110 H N -1.890 117.307 119.070 0.212 0.000 2.960 110 H HA 0.697 5.263 4.556 0.018 0.000 0.338 110 H C 1.016 176.412 175.328 0.115 0.000 1.261 110 H CA -0.128 56.014 56.048 0.156 0.000 1.136 110 H CB 1.126 30.990 29.762 0.170 0.000 1.875 110 H HN 1.592 nan 8.280 nan 0.000 0.550 111 C N 0.475 119.852 119.300 0.129 0.000 5.479 111 C HA -0.385 4.085 4.460 0.017 0.000 0.305 111 C C 2.449 177.438 174.990 -0.002 0.000 2.266 111 C CA 3.444 62.526 59.018 0.106 0.000 2.053 111 C CB -1.760 26.032 27.740 0.086 0.000 3.233 111 C HN 1.196 nan 8.230 nan 0.000 0.475 112 A N 0.919 123.689 122.820 -0.084 0.000 2.345 112 A HA 0.503 4.834 4.320 0.017 0.000 0.225 112 A C 1.915 179.249 177.584 -0.417 0.000 1.243 112 A CA 1.743 53.664 52.037 -0.193 0.000 0.875 112 A CB -0.820 18.082 19.000 -0.164 0.000 0.929 112 A HN 1.896 nan 8.150 nan 0.000 0.502 113 G N 0.964 109.537 108.800 -0.379 0.000 2.513 113 G HA2 0.035 4.006 3.960 0.017 0.000 0.219 113 G HA3 0.035 4.006 3.960 0.017 0.000 0.219 113 G C 1.143 175.361 174.900 -1.137 0.000 1.160 113 G CA 1.012 45.636 45.100 -0.794 0.000 0.767 113 G HN 0.867 nan 8.290 nan 0.000 0.571 118 D N 0.498 120.845 120.400 -0.088 0.000 2.144 118 D HA -0.126 4.525 4.640 0.017 0.000 0.199 118 D C 2.084 178.426 176.300 0.069 0.000 0.984 118 D CA 1.566 55.520 54.000 -0.077 0.000 0.834 118 D CB -0.033 40.665 40.800 -0.171 0.000 0.955 118 D HN 0.048 nan 8.370 nan 0.000 0.465 119 F N 0.478 120.407 119.950 -0.035 0.000 2.250 119 F HA -0.091 4.448 4.527 0.018 0.000 0.301 119 F C 2.665 178.478 175.800 0.021 0.000 1.077 119 F CA 1.460 59.452 58.000 -0.014 0.000 1.348 119 F CB -1.457 37.518 39.000 -0.041 0.000 1.040 119 F HN 0.120 nan 8.300 nan 0.000 0.509 120 T N -3.659 111.027 114.554 0.221 0.000 3.100 120 T HA 0.371 4.732 4.350 0.017 0.000 0.253 120 T C 1.872 176.642 174.700 0.116 0.000 1.118 120 T CA 0.678 62.872 62.100 0.158 0.000 1.058 120 T CB -0.062 68.895 68.868 0.149 0.000 0.953 120 T HN 0.443 nan 8.240 nan 0.000 0.515 121 G N 2.256 111.119 108.800 0.104 0.000 2.179 121 G HA2 -0.337 3.634 3.960 0.017 0.000 0.260 121 G HA3 -0.337 3.634 3.960 0.017 0.000 0.260 121 G C 0.840 175.776 174.900 0.061 0.000 0.977 121 G CA 0.384 45.525 45.100 0.068 0.000 0.641 121 G HN 0.893 nan 8.290 nan 0.000 0.533 122 I N -0.756 119.873 120.570 0.098 0.000 2.830 122 I HA 0.094 4.274 4.170 0.017 0.000 0.263 122 I C 2.246 178.447 176.117 0.140 0.000 1.230 122 I CA 1.878 63.273 61.300 0.160 0.000 1.480 122 I CB -0.586 37.550 38.000 0.226 0.000 1.095 122 I HN 0.218 nan 8.210 nan 0.000 0.455 123 T N -1.399 113.096 114.554 -0.098 0.000 3.129 123 T HA 0.061 4.422 4.350 0.017 0.000 0.251 123 T C 0.875 175.418 174.700 -0.263 0.000 1.117 123 T CA -0.346 61.462 62.100 -0.487 0.000 1.034 123 T CB -0.414 68.189 68.868 -0.442 0.000 0.968 123 T HN 0.363 nan 8.240 nan 0.000 0.526 124 K N 1.594 121.934 120.400 -0.100 0.000 2.437 124 K HA 0.207 4.538 4.320 0.017 0.000 0.277 124 K C 1.358 177.920 176.600 -0.063 0.000 1.073 124 K CA 1.041 57.293 56.287 -0.058 0.000 1.105 124 K CB -0.678 31.815 32.500 -0.012 0.000 0.881 124 K HN 0.485 nan 8.250 nan 0.000 0.475 125 G N 3.069 111.827 108.800 -0.070 0.000 2.179 125 G HA2 -0.264 3.707 3.960 0.017 0.000 0.260 125 G HA3 -0.264 3.707 3.960 0.017 0.000 0.260 125 G C -0.365 174.494 174.900 -0.069 0.000 0.977 125 G CA 0.411 45.480 45.100 -0.053 0.000 0.641 125 G HN 0.549 nan 8.290 nan 0.000 0.533 126 K N 0.697 121.019 120.400 -0.130 0.000 2.182 126 K HA 0.589 4.919 4.320 0.017 0.000 0.262 126 K C 0.376 176.882 176.600 -0.157 0.000 0.957 126 K CA -0.567 55.632 56.287 -0.148 0.000 0.842 126 K CB 1.047 33.385 32.500 -0.272 0.000 1.099 126 K HN 0.208 nan 8.250 nan 0.000 0.438 127 K N 1.502 121.843 120.400 -0.099 0.000 2.416 127 K HA 0.201 4.531 4.320 0.017 0.000 0.283 127 K C -0.352 176.195 176.600 -0.089 0.000 1.037 127 K CA -0.396 55.840 56.287 -0.084 0.000 0.995 127 K CB 0.420 32.885 32.500 -0.058 0.000 0.938 127 K HN 0.398 nan 8.250 nan 0.000 0.475 128 V N -0.679 119.184 119.914 -0.086 0.000 2.789 128 V HA 0.788 4.919 4.120 0.017 0.000 0.311 128 V C -0.564 175.508 176.094 -0.038 0.000 1.073 128 V CA -1.202 61.064 62.300 -0.056 0.000 0.921 128 V CB 1.749 33.519 31.823 -0.089 0.000 1.009 128 V HN 0.761 nan 8.190 nan 0.000 0.426 129 A N 2.992 125.806 122.820 -0.010 0.000 2.306 129 A HA 0.932 5.263 4.320 0.017 0.000 0.314 129 A C -0.454 177.124 177.584 -0.010 0.000 1.164 129 A CA -0.572 51.456 52.037 -0.015 0.000 0.822 129 A CB 1.518 20.512 19.000 -0.009 0.000 1.130 129 A HN 1.980 nan 8.150 nan 0.000 0.496 130 V N 1.968 121.870 119.914 -0.020 0.000 3.120 130 V HA 0.357 4.488 4.120 0.017 0.000 0.303 130 V C -0.450 175.654 176.094 0.016 0.000 1.238 130 V CA -0.720 61.572 62.300 -0.014 0.000 1.008 130 V CB 1.945 33.734 31.823 -0.056 0.000 1.064 130 V HN 1.165 nan 8.190 nan 0.000 0.434 131 H N 6.525 125.576 119.070 -0.031 0.000 3.140 131 H HA 0.112 4.678 4.556 0.017 0.000 0.316 131 H C -1.814 173.504 175.328 -0.017 0.000 0.986 131 H CA 0.334 56.375 56.048 -0.012 0.000 1.397 131 H CB 1.421 31.179 29.762 -0.008 0.000 1.377 131 H HN 0.449 nan 8.280 nan 0.000 0.585 132 P HA -0.221 nan 4.420 nan 0.000 0.217 132 P C 1.139 178.500 177.300 0.101 0.000 1.148 132 P CA 0.992 64.081 63.100 -0.018 0.000 0.834 132 P CB 0.202 31.848 31.700 -0.090 0.000 0.783 133 L N -1.048 120.347 121.223 0.286 0.000 2.093 133 L HA -0.055 4.295 4.340 0.017 0.000 0.208 133 L C 2.282 179.208 176.870 0.094 0.000 1.085 133 L CA 1.814 56.763 54.840 0.181 0.000 0.755 133 L CB -1.725 40.433 42.059 0.166 0.000 0.904 133 L HN -0.088 nan 8.230 nan 0.000 0.435 134 A N -1.610 121.265 122.820 0.092 0.000 2.251 134 A HA -0.044 4.287 4.320 0.017 0.000 0.209 134 A C 2.249 179.832 177.584 -0.001 0.000 1.187 134 A CA 0.270 52.318 52.037 0.019 0.000 0.823 134 A CB -0.394 18.588 19.000 -0.031 0.000 0.846 134 A HN 0.288 nan 8.150 nan 0.000 0.486 135 K N 0.597 121.007 120.400 0.016 0.000 2.032 135 K HA -0.135 4.195 4.320 0.017 0.000 0.209 135 K C -1.012 175.585 176.600 -0.005 0.000 1.048 135 K CA 1.814 58.098 56.287 -0.005 0.000 0.927 135 K CB -0.735 31.764 32.500 -0.003 0.000 0.712 135 K HN 0.314 nan 8.250 nan 0.000 0.441 136 P HA -0.118 nan 4.420 nan 0.000 0.221 136 P C 0.413 177.727 177.300 0.024 0.000 1.145 136 P CA 1.323 64.432 63.100 0.015 0.000 0.795 136 P CB 0.046 31.760 31.700 0.023 0.000 0.775 137 A N -0.955 121.882 122.820 0.029 0.000 2.208 137 A HA 0.029 4.360 4.320 0.017 0.000 0.209 137 A C 0.940 178.547 177.584 0.037 0.000 1.161 137 A CA 0.227 52.304 52.037 0.067 0.000 0.782 137 A CB -0.734 18.337 19.000 0.118 0.000 0.816 137 A HN 0.016 nan 8.150 nan 0.000 0.477 138 I N 1.184 121.744 120.570 -0.018 0.000 2.483 138 I HA 0.056 4.236 4.170 0.017 0.000 0.291 138 I C 0.750 176.859 176.117 -0.013 0.000 1.112 138 I CA 0.630 61.905 61.300 -0.042 0.000 1.350 138 I CB -0.044 37.915 38.000 -0.068 0.000 1.419 138 I HN 0.446 nan 8.210 nan 0.000 0.523 139 Q N 3.565 123.368 119.800 0.005 0.000 2.353 139 Q HA 0.103 4.454 4.340 0.017 0.000 0.240 139 Q C 0.978 176.977 176.000 -0.002 0.000 0.868 139 Q CA 0.446 56.258 55.803 0.014 0.000 0.944 139 Q CB 0.594 29.357 28.738 0.042 0.000 1.104 139 Q HN 0.683 nan 8.270 nan 0.000 0.531 140 N N 0.090 118.781 118.700 -0.015 0.000 2.545 140 N HA 0.062 4.813 4.740 0.017 0.000 0.190 140 N C 0.697 176.168 175.510 -0.065 0.000 1.043 140 N CA 0.464 53.497 53.050 -0.029 0.000 0.879 140 N CB 0.385 38.862 38.487 -0.016 0.000 1.210 140 N HN 0.037 nan 8.380 nan 0.000 0.437 141 G N 0.528 109.268 108.800 -0.100 0.000 2.588 141 G HA2 0.494 4.464 3.960 0.017 0.000 0.281 141 G HA3 0.494 4.464 3.960 0.017 0.000 0.281 141 G C -0.509 174.333 174.900 -0.097 0.000 1.236 141 G CA -0.529 44.488 45.100 -0.138 0.000 0.969 141 G HN 0.091 nan 8.290 nan 0.000 0.504 142 I N 1.544 122.054 120.570 -0.100 0.000 2.310 142 I HA 0.329 4.510 4.170 0.017 0.000 0.287 142 I C 0.782 176.857 176.117 -0.070 0.000 1.073 142 I CA -0.361 60.896 61.300 -0.071 0.000 1.216 142 I CB 0.962 38.925 38.000 -0.061 0.000 1.415 142 I HN 0.413 nan 8.210 nan 0.000 0.480 143 A N 5.113 127.896 122.820 -0.061 0.000 2.409 143 A HA 0.551 4.881 4.320 0.017 0.000 0.267 143 A C 0.545 178.103 177.584 -0.043 0.000 1.127 143 A CA -0.176 51.828 52.037 -0.055 0.000 0.795 143 A CB 0.160 19.130 19.000 -0.051 0.000 1.061 143 A HN 0.706 nan 8.150 nan 0.000 0.502 144 T N -1.065 113.463 114.554 -0.043 0.000 2.919 144 T HA 0.481 4.842 4.350 0.017 0.000 0.282 144 T C -0.096 174.582 174.700 -0.036 0.000 1.020 144 T CA -0.525 61.553 62.100 -0.037 0.000 0.994 144 T CB 1.331 70.177 68.868 -0.038 0.000 1.180 144 T HN 0.431 nan 8.240 nan 0.000 0.566 145 D N 0.281 120.661 120.400 -0.034 0.000 2.342 145 D HA 0.135 4.786 4.640 0.017 0.000 0.221 145 D C 0.120 176.396 176.300 -0.040 0.000 1.101 145 D CA -0.046 53.933 54.000 -0.036 0.000 0.837 145 D CB 0.409 41.192 40.800 -0.030 0.000 0.938 145 D HN 0.481 nan 8.370 nan 0.000 0.508 146 E N 0.856 121.031 120.200 -0.042 0.000 2.392 146 E HA 0.086 4.447 4.350 0.017 0.000 0.259 146 E C 1.233 177.797 176.600 -0.060 0.000 1.108 146 E CA -0.083 56.287 56.400 -0.050 0.000 0.916 146 E CB 1.322 30.991 29.700 -0.052 0.000 0.989 146 E HN 0.018 nan 8.360 nan 0.000 0.432 147 K N 0.318 120.671 120.400 -0.080 0.000 2.097 147 K HA -0.059 4.272 4.320 0.017 0.000 0.205 147 K C 0.849 177.385 176.600 -0.107 0.000 1.050 147 K CA 1.048 57.272 56.287 -0.105 0.000 0.938 147 K CB 0.056 32.456 32.500 -0.166 0.000 0.718 147 K HN 0.536 nan 8.250 nan 0.000 0.442 148 S N -0.256 115.382 115.700 -0.103 0.000 2.596 148 S HA 0.431 4.911 4.470 0.017 0.000 0.270 148 S C -1.433 173.138 174.600 -0.049 0.000 1.155 148 S CA -1.184 56.980 58.200 -0.060 0.000 0.827 148 S CB 2.586 65.744 63.200 -0.069 0.000 1.130 148 S HN -0.104 nan 8.310 nan 0.000 0.467 149 E N 0.747 120.934 120.200 -0.022 0.000 2.275 149 E HA 0.523 4.883 4.350 0.017 0.000 0.270 149 E C -1.278 175.280 176.600 -0.069 0.000 0.882 149 E CA -0.402 55.972 56.400 -0.044 0.000 0.758 149 E CB 2.177 31.857 29.700 -0.034 0.000 1.195 149 E HN 0.709 nan 8.360 nan 0.000 0.419 150 I N 1.986 122.466 120.570 -0.150 0.000 2.389 150 I HA 0.316 4.497 4.170 0.017 0.000 0.288 150 I C -0.644 175.325 176.117 -0.247 0.000 0.999 150 I CA -0.586 60.505 61.300 -0.348 0.000 1.129 150 I CB 1.521 39.239 38.000 -0.470 0.000 1.288 150 I HN 0.220 nan 8.210 nan 0.000 0.444 151 D N 4.672 124.953 120.400 -0.199 0.000 2.764 151 D HA 0.471 5.121 4.640 0.017 0.000 0.227 151 D C 0.432 176.743 176.300 0.019 0.000 1.347 151 D CA 0.721 54.681 54.000 -0.068 0.000 0.953 151 D CB 1.745 42.533 40.800 -0.020 0.000 1.476 151 D HN 0.745 nan 8.370 nan 0.000 0.585 152 G N 4.446 113.243 108.800 -0.004 0.000 2.665 152 G HA2 -0.415 3.556 3.960 0.017 0.000 0.326 152 G HA3 -0.415 3.556 3.960 0.017 0.000 0.326 152 G C 0.897 175.814 174.900 0.027 0.000 1.231 152 G CA 0.715 45.840 45.100 0.041 0.000 0.992 152 G HN 0.605 nan 8.290 nan 0.000 0.549 153 N N 0.118 118.830 118.700 0.021 0.000 2.280 153 N HA 0.329 5.079 4.740 0.017 0.000 0.192 153 N C -0.195 175.221 175.510 -0.155 0.000 1.109 153 N CA -0.247 52.759 53.050 -0.074 0.000 0.855 153 N CB 0.224 38.542 38.487 -0.281 0.000 0.974 153 N HN 0.259 nan 8.380 nan 0.000 0.482 154 F N 0.424 120.409 119.950 0.058 0.000 2.408 154 F HA 0.381 4.919 4.527 0.018 0.000 0.344 154 F C -0.451 175.336 175.800 -0.021 0.000 1.112 154 F CA -0.632 57.425 58.000 0.094 0.000 1.096 154 F CB 0.649 39.669 39.000 0.033 0.000 1.129 154 F HN -0.174 nan 8.300 nan 0.000 0.486 155 F N 1.689 121.784 119.950 0.241 0.000 2.513 155 F HA 0.431 4.966 4.527 0.013 0.000 0.358 155 F C -0.147 175.801 175.800 0.246 0.000 1.118 155 F CA -0.778 57.338 58.000 0.194 0.000 1.037 155 F CB 1.695 40.785 39.000 0.150 0.000 1.276 155 F HN 0.388 nan 8.300 nan 0.000 0.446 156 T N 0.117 114.849 114.554 0.296 0.000 2.893 156 T HA 0.910 5.270 4.350 0.017 0.000 0.293 156 T C -0.664 174.134 174.700 0.163 0.000 1.027 156 T CA -0.904 61.353 62.100 0.261 0.000 0.988 156 T CB 2.069 71.070 68.868 0.222 0.000 1.043 156 T HN 0.586 nan 8.240 nan 0.000 0.461 157 A N 1.634 124.559 122.820 0.175 0.000 2.355 157 A HA 0.595 4.926 4.320 0.017 0.000 0.324 157 A C 1.109 178.753 177.584 0.100 0.000 1.117 157 A CA -0.874 51.223 52.037 0.099 0.000 0.785 157 A CB 1.675 20.726 19.000 0.086 0.000 1.254 157 A HN 1.015 nan 8.150 nan 0.000 0.453 158 Q N -0.076 119.744 119.800 0.034 0.000 2.096 158 Q HA -0.146 4.205 4.340 0.017 0.000 0.204 158 Q C 0.156 176.205 176.000 0.081 0.000 0.982 158 Q CA 2.285 58.100 55.803 0.020 0.000 0.850 158 Q CB 0.079 28.792 28.738 -0.041 0.000 0.901 158 Q HN 0.940 nan 8.270 nan 0.000 0.422 159 D N -3.491 116.976 120.400 0.112 0.000 2.992 159 D HA -0.020 4.630 4.640 0.017 0.000 0.349 159 D C 0.068 176.443 176.300 0.126 0.000 1.393 159 D CA -0.143 53.989 54.000 0.220 0.000 0.887 159 D CB -0.013 40.927 40.800 0.234 0.000 1.447 159 D HN -0.069 nan 8.370 nan 0.000 0.524 160 E N 0.011 120.277 120.200 0.111 0.000 2.118 160 E HA -0.147 4.213 4.350 0.017 0.000 0.195 160 E C 1.352 177.924 176.600 -0.046 0.000 0.992 160 E CA 1.829 58.154 56.400 -0.125 0.000 0.804 160 E CB -0.526 29.142 29.700 -0.053 0.000 0.741 160 E HN 0.557 nan 8.360 nan 0.000 0.458 161 N N 0.456 119.185 118.700 0.048 0.000 2.521 161 N HA -0.069 4.682 4.740 0.017 0.000 0.188 161 N C 0.781 176.427 175.510 0.227 0.000 1.146 161 N CA 1.422 54.544 53.050 0.120 0.000 0.893 161 N CB -0.158 38.390 38.487 0.102 0.000 0.975 161 N HN 0.284 nan 8.380 nan 0.000 0.451 162 T N -3.757 110.843 114.554 0.076 0.000 3.091 162 T HA 0.357 4.717 4.350 0.017 0.000 0.277 162 T C 1.554 176.110 174.700 -0.240 0.000 0.996 162 T CA -0.414 61.621 62.100 -0.108 0.000 0.897 162 T CB -0.500 68.294 68.868 -0.123 0.000 1.109 162 T HN 0.034 nan 8.240 nan 0.000 0.534 163 I N 1.589 122.087 120.570 -0.120 0.000 2.264 163 I HA -0.131 4.050 4.170 0.017 0.000 0.248 163 I C 2.739 178.786 176.117 -0.115 0.000 1.111 163 I CA 1.690 62.898 61.300 -0.153 0.000 1.382 163 I CB -0.356 37.443 38.000 -0.335 0.000 1.060 163 I HN 0.562 nan 8.210 nan 0.000 0.418 164 W N 2.331 123.577 121.300 -0.090 0.000 2.341 164 W HA -0.152 4.515 4.660 0.013 0.000 0.283 164 W C 1.344 177.856 176.519 -0.012 0.000 1.215 164 W CA 1.109 58.420 57.345 -0.056 0.000 1.211 164 W CB -1.859 27.568 29.460 -0.056 0.000 1.131 164 W HN 0.180 nan 8.180 nan 0.000 0.552 168 P HA -0.152 nan 4.420 nan 0.000 0.216 168 P C 1.065 178.435 177.300 0.116 0.000 1.150 168 P CA 1.907 65.069 63.100 0.104 0.000 0.843 168 P CB 0.071 31.831 31.700 0.100 0.000 0.787 169 K N -0.965 119.521 120.400 0.142 0.000 2.167 169 K HA -0.023 4.308 4.320 0.017 0.000 0.203 169 K C 1.946 178.675 176.600 0.215 0.000 1.052 169 K CA 0.729 57.132 56.287 0.193 0.000 0.956 169 K CB -0.583 32.051 32.500 0.224 0.000 0.735 169 K HN -0.024 nan 8.250 nan 0.000 0.451 170 V N 1.731 121.752 119.914 0.178 0.000 2.295 170 V HA -0.261 3.869 4.120 0.017 0.000 0.246 170 V C 2.112 178.220 176.094 0.023 0.000 1.049 170 V CA 1.687 63.985 62.300 -0.003 0.000 1.024 170 V CB -0.320 31.567 31.823 0.107 0.000 0.648 170 V HN 0.245 nan 8.190 nan 0.000 0.447 171 I N -0.233 120.409 120.570 0.119 0.000 2.163 171 I HA -0.227 3.954 4.170 0.017 0.000 0.243 171 I C 2.712 178.877 176.117 0.081 0.000 1.085 171 I CA 1.713 63.094 61.300 0.135 0.000 1.347 171 I CB -0.500 37.582 38.000 0.137 0.000 1.044 171 I HN 0.311 nan 8.210 nan 0.000 0.408 172 E N 1.448 121.695 120.200 0.078 0.000 2.085 172 E HA -0.249 4.111 4.350 0.017 0.000 0.194 172 E C 2.174 178.803 176.600 0.049 0.000 0.994 172 E CA 1.763 58.203 56.400 0.067 0.000 0.801 172 E CB -0.094 29.655 29.700 0.082 0.000 0.743 172 E HN 0.484 nan 8.360 nan 0.000 0.453 173 A N 0.187 123.028 122.820 0.035 0.000 2.121 173 A HA -0.033 4.297 4.320 0.017 0.000 0.218 173 A C 2.208 179.767 177.584 -0.043 0.000 1.154 173 A CA 0.666 52.704 52.037 0.002 0.000 0.679 173 A CB -0.248 18.715 19.000 -0.061 0.000 0.795 173 A HN 0.280 nan 8.150 nan 0.000 0.458 174 L N -1.427 119.770 121.223 -0.044 0.000 2.607 174 L HA 0.160 4.511 4.340 0.017 0.000 0.228 174 L C 0.649 177.511 176.870 -0.014 0.000 1.123 174 L CA 0.086 54.895 54.840 -0.050 0.000 0.890 174 L CB 0.060 42.072 42.059 -0.079 0.000 1.103 174 L HN 0.052 nan 8.230 nan 0.000 0.468 175 K N 0.000 120.405 120.400 0.009 0.000 2.780 175 K HA 0.000 4.330 4.320 0.017 0.000 0.191 175 K CA 0.000 56.298 56.287 0.018 0.000 0.838 175 K CB 0.000 32.520 32.500 0.033 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543