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 3imk_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDEKPAITK IISGGQTGAD RAALDFAIKH HIPYGGWVPK GRLAEGGRVP DATA SEQUENCE ETYQLQEXPT SDYSKRTEKN VLDSDGTLII SHGILKGGSA LTEFFAEQYK DATA SEQUENCE KPCLHIDLDR ISIEDAATLI NSWTVSHHIQ VLNIAGPRAG KDPEIYQATX DATA SEQUENCE DLLEVFLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.909 174.900 0.015 0.000 0.946 0 G CA 0.000 45.107 45.100 0.012 0.000 0.502 3 E N 1.120 121.332 120.200 0.020 0.000 2.360 3 E HA 0.462 4.812 4.350 0.000 0.000 0.269 3 E C -0.429 176.188 176.600 0.028 0.000 1.022 3 E CA -0.032 56.382 56.400 0.023 0.000 0.887 3 E CB 0.775 30.490 29.700 0.026 0.000 0.990 3 E HN 0.250 nan 8.360 nan 0.000 0.426 4 K N 3.669 124.085 120.400 0.026 0.000 2.295 4 K HA 0.470 4.790 4.320 0.000 0.000 0.239 4 K C -2.559 174.061 176.600 0.033 0.000 0.991 4 K CA -1.729 54.574 56.287 0.026 0.000 0.845 4 K CB 1.184 33.688 32.500 0.006 0.000 1.197 4 K HN 0.576 nan 8.250 nan 0.000 0.441 5 P HA 0.215 nan 4.420 nan 0.000 0.268 5 P C -1.123 176.191 177.300 0.023 0.000 1.205 5 P CA -0.126 63.012 63.100 0.063 0.000 0.771 5 P CB 0.438 32.203 31.700 0.108 0.000 0.858 6 A N 4.218 127.061 122.820 0.037 0.000 3.056 6 A HA 0.319 4.639 4.320 0.000 0.000 0.328 6 A C -0.131 177.474 177.584 0.036 0.000 1.233 6 A CA -0.458 51.595 52.037 0.027 0.000 0.965 6 A CB -0.572 18.446 19.000 0.029 0.000 1.123 6 A HN 0.359 nan 8.150 nan 0.000 0.502 7 I N 2.994 123.585 120.570 0.035 0.000 2.329 7 I HA 0.068 4.238 4.170 0.000 0.000 0.295 7 I C 1.646 177.793 176.117 0.050 0.000 1.109 7 I CA 0.447 61.783 61.300 0.060 0.000 1.297 7 I CB -0.167 37.883 38.000 0.083 0.000 1.433 7 I HN 0.621 nan 8.210 nan 0.000 0.509 8 T N 2.445 117.026 114.554 0.045 0.000 3.057 8 T HA 0.116 4.466 4.350 0.000 0.000 0.254 8 T C 0.716 175.437 174.700 0.034 0.000 1.094 8 T CA 0.173 62.292 62.100 0.031 0.000 1.088 8 T CB 0.607 69.487 68.868 0.020 0.000 0.934 8 T HN 0.519 nan 8.240 nan 0.000 0.497 9 K N 0.116 120.551 120.400 0.058 0.000 2.569 9 K HA 0.544 4.864 4.320 0.000 0.000 0.259 9 K C -2.067 174.600 176.600 0.111 0.000 0.932 9 K CA -0.794 55.535 56.287 0.069 0.000 0.833 9 K CB 1.966 34.488 32.500 0.037 0.000 1.340 9 K HN 0.154 nan 8.250 nan 0.000 0.429 10 I N 6.045 126.707 120.570 0.154 0.000 2.377 10 I HA 0.443 4.613 4.170 0.000 0.000 0.293 10 I C 0.036 176.260 176.117 0.177 0.000 0.987 10 I CA -0.928 60.478 61.300 0.176 0.000 1.185 10 I CB 1.381 39.509 38.000 0.213 0.000 1.341 10 I HN 0.530 nan 8.210 nan 0.000 0.455 11 I N 3.206 123.863 120.570 0.145 0.000 2.846 11 I HA 0.884 5.054 4.170 0.000 0.000 0.307 11 I C -0.338 175.850 176.117 0.119 0.000 1.053 11 I CA -0.282 61.099 61.300 0.135 0.000 1.050 11 I CB 2.311 40.376 38.000 0.109 0.000 1.239 11 I HN 0.635 nan 8.210 nan 0.000 0.439 12 S N 1.656 117.420 115.700 0.106 0.000 2.661 12 S HA 0.553 5.023 4.470 0.000 0.000 0.268 12 S C 0.203 174.854 174.600 0.085 0.000 1.162 12 S CA -0.198 58.052 58.200 0.084 0.000 0.817 12 S CB 0.872 64.101 63.200 0.048 0.000 1.141 12 S HN 1.098 nan 8.310 nan 0.000 0.477 13 G N -0.780 108.064 108.800 0.073 0.000 3.141 13 G HA2 0.460 4.420 3.960 0.000 0.000 0.218 13 G HA3 0.460 4.420 3.960 0.000 0.000 0.218 13 G C 1.189 176.119 174.900 0.050 0.000 1.170 13 G CA 0.163 45.315 45.100 0.088 0.000 0.769 13 G HN 2.123 nan 8.290 nan 0.000 0.546 14 G N -0.695 108.103 108.800 -0.002 0.000 2.184 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 14 G C 0.577 175.441 174.900 -0.059 0.000 0.975 14 G CA 0.665 45.726 45.100 -0.065 0.000 0.642 14 G HN 0.799 nan 8.290 nan 0.000 0.536 15 Q N 1.827 121.606 119.800 -0.035 0.000 2.524 15 Q HA 0.522 4.862 4.340 0.000 0.000 0.246 15 Q C 1.442 177.427 176.000 -0.026 0.000 1.063 15 Q CA 0.744 56.523 55.803 -0.040 0.000 0.945 15 Q CB 0.241 28.920 28.738 -0.098 0.000 1.292 15 Q HN 0.780 nan 8.270 nan 0.000 0.518 16 T N -0.503 114.047 114.554 -0.007 0.000 2.734 16 T HA 0.510 4.860 4.350 0.000 0.000 0.314 16 T C 0.910 175.641 174.700 0.050 0.000 1.057 16 T CA -0.065 62.048 62.100 0.022 0.000 1.047 16 T CB 0.337 69.215 68.868 0.016 0.000 0.991 16 T HN 1.179 nan 8.240 nan 0.000 0.540 17 G N 1.123 109.999 108.800 0.127 0.000 2.554 17 G HA2 -0.014 3.946 3.960 0.000 0.000 0.253 17 G HA3 -0.014 3.946 3.960 0.000 0.000 0.253 17 G C 1.106 176.081 174.900 0.125 0.000 1.172 17 G CA 0.893 46.080 45.100 0.146 0.000 0.950 17 G HN 1.642 nan 8.290 nan 0.000 0.557 18 A N -0.675 122.167 122.820 0.037 0.000 1.883 18 A HA 0.018 4.338 4.320 0.000 0.000 0.217 18 A C 2.021 179.597 177.584 -0.013 0.000 1.186 18 A CA 2.798 54.826 52.037 -0.016 0.000 0.624 18 A CB -0.782 18.196 19.000 -0.037 0.000 0.822 18 A HN 0.700 nan 8.150 nan 0.000 0.444 19 D N -0.904 119.494 120.400 -0.003 0.000 2.104 19 D HA -0.152 4.488 4.640 0.000 0.000 0.194 19 D C 2.127 178.418 176.300 -0.014 0.000 0.994 19 D CA 1.537 55.532 54.000 -0.008 0.000 0.830 19 D CB -0.246 40.543 40.800 -0.019 0.000 0.959 19 D HN 0.339 nan 8.370 nan 0.000 0.452 20 R N 0.656 121.167 120.500 0.018 0.000 2.092 20 R HA 0.070 4.410 4.340 0.000 0.000 0.231 20 R C 1.976 178.358 176.300 0.136 0.000 1.119 20 R CA 1.394 57.517 56.100 0.039 0.000 0.970 20 R CB -0.631 29.734 30.300 0.108 0.000 0.864 20 R HN 0.101 nan 8.270 nan 0.000 0.440 21 A N 0.255 123.100 122.820 0.043 0.000 1.902 21 A HA -0.091 4.229 4.320 0.000 0.000 0.217 21 A C 2.345 179.898 177.584 -0.052 0.000 1.181 21 A CA 1.795 53.670 52.037 -0.270 0.000 0.623 21 A CB -1.070 17.565 19.000 -0.610 0.000 0.818 21 A HN 0.450 nan 8.150 nan 0.000 0.443 22 A N -0.120 122.690 122.820 -0.017 0.000 1.908 22 A HA -0.113 4.207 4.320 0.000 0.000 0.218 22 A C 2.180 179.829 177.584 0.109 0.000 1.181 22 A CA 1.667 53.736 52.037 0.054 0.000 0.627 22 A CB -0.647 18.376 19.000 0.039 0.000 0.818 22 A HN 0.499 nan 8.150 nan 0.000 0.445 23 L N -0.777 120.465 121.223 0.032 0.000 2.056 23 L HA -0.155 4.185 4.340 0.000 0.000 0.207 23 L C 2.046 178.912 176.870 -0.005 0.000 1.078 23 L CA 1.346 56.150 54.840 -0.059 0.000 0.749 23 L CB -0.725 41.241 42.059 -0.155 0.000 0.901 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 D N -0.176 120.302 120.400 0.131 0.000 2.144 24 D HA -0.194 4.446 4.640 0.000 0.000 0.200 24 D C 1.903 178.279 176.300 0.126 0.000 0.978 24 D CA 1.102 55.200 54.000 0.163 0.000 0.833 24 D CB -0.144 40.818 40.800 0.270 0.000 0.961 24 D HN 0.188 nan 8.370 nan 0.000 0.470 25 F N 1.780 121.757 119.950 0.045 0.000 2.102 25 F HA -0.141 4.387 4.527 0.002 0.000 0.298 25 F C 2.231 178.123 175.800 0.154 0.000 1.105 25 F CA 1.580 59.647 58.000 0.110 0.000 1.239 25 F CB -0.319 38.715 39.000 0.056 0.000 0.991 25 F HN -0.061 nan 8.300 nan 0.000 0.474 26 A N 0.850 123.774 122.820 0.175 0.000 1.883 26 A HA -0.199 4.121 4.320 0.000 0.000 0.217 26 A C 2.303 179.893 177.584 0.010 0.000 1.186 26 A CA 2.190 54.290 52.037 0.106 0.000 0.624 26 A CB -1.342 17.762 19.000 0.174 0.000 0.822 26 A HN 0.514 nan 8.150 nan 0.000 0.444 27 I N -0.552 119.992 120.570 -0.044 0.000 2.163 27 I HA -0.293 3.877 4.170 0.000 0.000 0.243 27 I C 2.566 178.654 176.117 -0.048 0.000 1.085 27 I CA 1.983 63.267 61.300 -0.028 0.000 1.347 27 I CB -0.257 37.689 38.000 -0.091 0.000 1.044 27 I HN 0.399 nan 8.210 nan 0.000 0.408 28 K N 0.178 120.500 120.400 -0.129 0.000 2.103 28 K HA -0.194 4.126 4.320 0.000 0.000 0.207 28 K C 1.673 178.001 176.600 -0.453 0.000 1.048 28 K CA 1.431 57.556 56.287 -0.269 0.000 0.930 28 K CB -0.042 32.281 32.500 -0.297 0.000 0.716 28 K HN 0.460 nan 8.250 nan 0.000 0.444 29 H N -1.397 117.499 119.070 -0.289 0.000 2.520 29 H HA -0.009 4.547 4.556 0.001 0.000 0.284 29 H C -0.382 174.929 175.328 -0.028 0.000 1.037 29 H CA 0.306 56.214 56.048 -0.233 0.000 1.168 29 H CB 0.087 29.572 29.762 -0.461 0.000 1.497 29 H HN 0.384 nan 8.280 nan 0.000 0.547 30 H N 0.250 119.298 119.070 -0.036 0.000 2.713 30 H HA -0.153 4.403 4.556 0.000 0.000 0.311 30 H C -0.500 174.859 175.328 0.051 0.000 1.175 30 H CA 0.169 56.225 56.048 0.013 0.000 1.143 30 H CB -1.985 27.773 29.762 -0.007 0.000 1.434 30 H HN 0.355 nan 8.280 nan 0.000 0.418 31 I N 1.350 121.929 120.570 0.014 0.000 2.342 31 I HA 0.241 4.411 4.170 0.000 0.000 0.291 31 I C -1.650 174.479 176.117 0.020 0.000 1.010 31 I CA -1.966 59.348 61.300 0.022 0.000 1.308 31 I CB 1.185 39.245 38.000 0.100 0.000 1.400 31 I HN 0.122 nan 8.210 nan 0.000 0.488 32 P HA -0.005 nan 4.420 nan 0.000 0.266 32 P C -1.392 175.956 177.300 0.080 0.000 1.193 32 P CA 0.463 63.531 63.100 -0.054 0.000 0.770 32 P CB 0.228 31.878 31.700 -0.083 0.000 0.836 33 Y N -0.148 120.136 120.300 -0.026 0.000 2.644 33 Y HA 0.875 5.425 4.550 -0.000 0.000 0.338 33 Y C -0.084 175.807 175.900 -0.014 0.000 1.119 33 Y CA -0.887 57.219 58.100 0.009 0.000 1.060 33 Y CB 0.956 39.447 38.460 0.051 0.000 1.294 33 Y HN 0.663 nan 8.280 nan 0.000 0.472 34 G N -0.906 107.963 108.800 0.114 0.000 2.500 34 G HA2 0.654 4.614 3.960 0.000 0.000 0.299 34 G HA3 0.654 4.614 3.960 0.000 0.000 0.299 34 G C -0.709 174.221 174.900 0.050 0.000 1.242 34 G CA -0.318 44.769 45.100 -0.021 0.000 0.859 34 G HN 1.958 nan 8.290 nan 0.000 0.481 35 G N -2.297 106.430 108.800 -0.122 0.000 2.329 35 G HA2 0.384 4.344 3.960 0.000 0.000 0.308 35 G HA3 0.384 4.344 3.960 0.000 0.000 0.308 35 G C -1.763 173.018 174.900 -0.198 0.000 1.587 35 G CA -0.719 44.336 45.100 -0.076 0.000 0.978 35 G HN 0.769 nan 8.290 nan 0.000 0.685 36 W N 0.860 122.188 121.300 0.046 0.000 2.351 36 W HA 0.583 5.243 4.660 0.000 0.000 0.311 36 W C 0.772 177.323 176.519 0.053 0.000 1.168 36 W CA -0.376 56.993 57.345 0.040 0.000 1.200 36 W CB 1.843 31.316 29.460 0.022 0.000 1.221 36 W HN 0.640 nan 8.180 nan 0.000 0.519 37 V N 1.505 121.591 119.914 0.286 0.000 3.046 37 V HA 0.707 4.827 4.120 0.000 0.000 0.316 37 V C -2.586 173.637 176.094 0.216 0.000 1.104 37 V CA -3.548 58.879 62.300 0.212 0.000 1.006 37 V CB 1.403 33.309 31.823 0.138 0.000 1.058 37 V HN 0.273 nan 8.190 nan 0.000 0.440 38 P HA 0.131 nan 4.420 nan 0.000 0.269 38 P C -0.530 176.832 177.300 0.102 0.000 1.217 38 P CA -0.260 62.918 63.100 0.130 0.000 0.783 38 P CB 0.301 32.050 31.700 0.081 0.000 0.898 39 K N 1.493 121.938 120.400 0.076 0.000 2.550 39 K HA 0.073 4.393 4.320 0.000 0.000 0.280 39 K C 1.133 177.759 176.600 0.042 0.000 0.987 39 K CA 1.272 57.595 56.287 0.060 0.000 1.048 39 K CB -0.827 31.697 32.500 0.040 0.000 0.879 39 K HN 0.793 nan 8.250 nan 0.000 0.491 40 G N 3.709 112.537 108.800 0.046 0.000 2.179 40 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 40 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 40 G C -0.036 174.894 174.900 0.050 0.000 0.977 40 G CA 0.343 45.465 45.100 0.038 0.000 0.641 40 G HN 0.878 nan 8.290 nan 0.000 0.533 41 R N -1.534 119.006 120.500 0.067 0.000 3.525 41 R HA -0.160 4.180 4.340 0.000 0.000 0.276 41 R C 0.666 177.017 176.300 0.085 0.000 1.116 41 R CA 0.988 57.136 56.100 0.081 0.000 0.745 41 R CB -2.258 28.089 30.300 0.078 0.000 1.185 41 R HN 0.570 nan 8.270 nan 0.000 0.454 42 L N 0.559 121.830 121.223 0.080 0.000 2.456 42 L HA 0.517 4.857 4.340 0.000 0.000 0.272 42 L C 0.878 177.857 176.870 0.182 0.000 1.189 42 L CA 0.358 55.245 54.840 0.078 0.000 0.846 42 L CB 0.843 42.891 42.059 -0.018 0.000 1.111 42 L HN 0.383 nan 8.230 nan 0.000 0.475 43 A N 2.159 125.085 122.820 0.177 0.000 2.601 43 A HA 0.356 4.676 4.320 0.000 0.000 0.291 43 A C -0.933 176.753 177.584 0.170 0.000 1.075 43 A CA -0.703 51.464 52.037 0.217 0.000 0.671 43 A CB 1.135 20.204 19.000 0.114 0.000 1.277 43 A HN 0.698 nan 8.150 nan 0.000 0.417 44 E N 0.150 120.442 120.200 0.153 0.000 2.452 44 E HA 0.353 4.703 4.350 0.000 0.000 0.261 44 E C 1.183 177.820 176.600 0.062 0.000 0.987 44 E CA 1.346 57.804 56.400 0.097 0.000 0.926 44 E CB 0.166 29.904 29.700 0.064 0.000 0.934 44 E HN 2.151 nan 8.360 nan 0.000 0.452 45 G N 2.578 111.408 108.800 0.050 0.000 2.159 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.256 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.256 45 G C 0.557 175.481 174.900 0.040 0.000 0.977 45 G CA 0.091 45.212 45.100 0.036 0.000 0.652 45 G HN 1.486 nan 8.290 nan 0.000 0.531 46 G N -1.319 107.510 108.800 0.049 0.000 2.592 46 G HA2 0.260 4.220 3.960 0.000 0.000 0.684 46 G HA3 0.260 4.220 3.960 0.000 0.000 0.684 46 G C -0.122 174.812 174.900 0.057 0.000 1.291 46 G CA 0.345 45.474 45.100 0.048 0.000 0.891 46 G HN 1.330 nan 8.290 nan 0.000 0.544 47 R N -0.451 120.081 120.500 0.054 0.000 2.481 47 R HA 0.207 4.547 4.340 0.000 0.000 0.291 47 R C 0.877 177.222 176.300 0.076 0.000 0.934 47 R CA 0.136 56.273 56.100 0.062 0.000 1.116 47 R CB -0.051 30.282 30.300 0.055 0.000 0.895 47 R HN 0.657 nan 8.270 nan 0.000 0.410 48 V N 8.679 128.641 119.914 0.080 0.000 2.557 48 V HA 0.011 4.131 4.120 0.000 0.000 0.301 48 V C -1.728 174.463 176.094 0.162 0.000 1.026 48 V CA -0.800 61.552 62.300 0.087 0.000 1.137 48 V CB 0.616 32.465 31.823 0.045 0.000 0.917 48 V HN 0.838 nan 8.190 nan 0.000 0.484 49 P HA 0.016 nan 4.420 nan 0.000 0.265 49 P C 0.818 178.253 177.300 0.225 0.000 1.187 49 P CA 0.071 63.305 63.100 0.223 0.000 0.766 49 P CB 0.480 32.325 31.700 0.241 0.000 0.820 50 E N 1.099 121.369 120.200 0.117 0.000 2.338 50 E HA -0.112 4.238 4.350 0.000 0.000 0.197 50 E C 1.546 178.183 176.600 0.062 0.000 1.007 50 E CA 1.447 57.901 56.400 0.091 0.000 0.849 50 E CB -0.669 29.063 29.700 0.053 0.000 0.774 50 E HN 0.608 nan 8.360 nan 0.000 0.506 51 T N -1.517 113.032 114.554 -0.009 0.000 2.881 51 T HA -0.170 4.180 4.350 0.000 0.000 0.270 51 T C 0.831 175.469 174.700 -0.103 0.000 1.068 51 T CA 0.623 62.657 62.100 -0.111 0.000 1.131 51 T CB -0.454 68.267 68.868 -0.244 0.000 0.871 51 T HN -0.006 nan 8.240 nan 0.000 0.479 52 Y N 2.466 122.826 120.300 0.101 0.000 2.393 52 Y HA 0.384 4.935 4.550 0.001 0.000 0.338 52 Y C 0.570 176.587 175.900 0.195 0.000 1.029 52 Y CA -1.143 57.065 58.100 0.180 0.000 1.239 52 Y CB 0.496 39.023 38.460 0.111 0.000 1.170 52 Y HN 0.044 nan 8.280 nan 0.000 0.515 53 Q N 5.489 125.526 119.800 0.394 0.000 2.402 53 Q HA 0.349 4.689 4.340 0.000 0.000 0.238 53 Q C -0.774 175.269 176.000 0.071 0.000 1.126 53 Q CA 0.125 55.995 55.803 0.113 0.000 0.904 53 Q CB 0.402 29.093 28.738 -0.079 0.000 1.357 53 Q HN 0.712 nan 8.270 nan 0.000 0.491 54 L N 1.368 122.623 121.223 0.053 0.000 2.303 54 L HA 0.483 4.823 4.340 0.000 0.000 0.256 54 L C -0.442 176.360 176.870 -0.113 0.000 1.034 54 L CA -1.241 53.586 54.840 -0.021 0.000 0.832 54 L CB 1.718 43.811 42.059 0.057 0.000 1.403 54 L HN 0.256 nan 8.230 nan 0.000 0.419 55 Q N 0.475 120.131 119.800 -0.240 0.000 2.331 55 Q HA 0.428 4.768 4.340 0.000 0.000 0.267 55 Q C -1.098 174.883 176.000 -0.031 0.000 1.006 55 Q CA -0.454 55.166 55.803 -0.305 0.000 0.818 55 Q CB 2.251 30.440 28.738 -0.915 0.000 1.276 55 Q HN 0.333 nan 8.270 nan 0.000 0.450 59 T N -1.727 112.837 114.554 0.016 0.000 2.887 59 T HA 0.528 4.878 4.350 0.000 0.000 0.292 59 T C 0.721 175.427 174.700 0.010 0.000 1.087 59 T CA 0.308 62.413 62.100 0.008 0.000 1.009 59 T CB 1.664 70.531 68.868 -0.002 0.000 1.203 59 T HN -0.031 nan 8.240 nan 0.000 0.518 60 S N -0.759 114.933 115.700 -0.013 0.000 2.660 60 S HA 0.096 4.566 4.470 0.000 0.000 0.223 60 S C 0.210 174.760 174.600 -0.083 0.000 0.963 60 S CA -0.132 58.041 58.200 -0.044 0.000 0.932 60 S CB -0.845 62.314 63.200 -0.069 0.000 0.775 60 S HN 0.829 nan 8.310 nan 0.000 0.531 61 D N 0.429 120.813 120.400 -0.027 0.000 2.383 61 D HA 0.168 4.808 4.640 0.000 0.000 0.252 61 D C 0.572 176.930 176.300 0.097 0.000 1.166 61 D CA -0.323 53.676 54.000 -0.002 0.000 0.879 61 D CB 0.309 41.128 40.800 0.031 0.000 1.164 61 D HN 0.057 nan 8.370 nan 0.000 0.462 62 Y N 1.857 122.189 120.300 0.054 0.000 2.114 62 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 62 Y C 2.620 178.576 175.900 0.093 0.000 1.143 62 Y CA 0.945 59.085 58.100 0.067 0.000 1.135 62 Y CB -0.800 37.696 38.460 0.059 0.000 0.980 62 Y HN 0.417 nan 8.280 nan 0.000 0.499 63 S N -0.150 115.720 115.700 0.283 0.000 2.370 63 S HA -0.217 4.253 4.470 0.000 0.000 0.226 63 S C 1.956 176.686 174.600 0.217 0.000 1.033 63 S CA 1.593 59.965 58.200 0.286 0.000 1.011 63 S CB -0.255 63.110 63.200 0.275 0.000 0.852 63 S HN 0.438 nan 8.310 nan 0.000 0.457 64 K N 0.829 121.300 120.400 0.119 0.000 2.097 64 K HA -0.121 4.199 4.320 0.000 0.000 0.205 64 K C 2.329 178.906 176.600 -0.039 0.000 1.050 64 K CA 1.412 57.698 56.287 -0.001 0.000 0.938 64 K CB -0.122 32.371 32.500 -0.012 0.000 0.718 64 K HN 0.328 nan 8.250 nan 0.000 0.442 65 R N 0.604 121.140 120.500 0.061 0.000 2.090 65 R HA -0.006 4.334 4.340 0.000 0.000 0.228 65 R C 1.903 178.254 176.300 0.086 0.000 1.110 65 R CA 1.791 57.942 56.100 0.086 0.000 0.973 65 R CB -1.259 29.156 30.300 0.191 0.000 0.869 65 R HN -0.124 nan 8.270 nan 0.000 0.440 66 T N 0.957 115.584 114.554 0.122 0.000 2.746 66 T HA -0.187 4.163 4.350 0.000 0.000 0.267 66 T C 1.531 176.274 174.700 0.071 0.000 1.039 66 T CA 1.724 63.914 62.100 0.151 0.000 1.142 66 T CB -0.273 68.742 68.868 0.245 0.000 0.866 66 T HN 0.547 nan 8.240 nan 0.000 0.444 67 E N 0.702 120.805 120.200 -0.161 0.000 2.077 67 E HA -0.228 4.122 4.350 0.000 0.000 0.193 67 E C 2.214 178.606 176.600 -0.348 0.000 0.989 67 E CA 1.297 57.320 56.400 -0.628 0.000 0.800 67 E CB -0.038 29.016 29.700 -1.078 0.000 0.746 67 E HN 0.201 nan 8.360 nan 0.000 0.452 68 K N 0.839 121.066 120.400 -0.289 0.000 2.057 68 K HA -0.123 4.197 4.320 0.000 0.000 0.207 68 K C 1.791 178.314 176.600 -0.129 0.000 1.049 68 K CA 1.678 57.753 56.287 -0.353 0.000 0.931 68 K CB -0.054 32.070 32.500 -0.626 0.000 0.714 68 K HN 0.117 nan 8.250 nan 0.000 0.440 69 N N -0.069 118.661 118.700 0.049 0.000 2.244 69 N HA -0.121 4.619 4.740 0.000 0.000 0.183 69 N C 1.668 177.238 175.510 0.100 0.000 1.016 69 N CA 1.238 54.391 53.050 0.171 0.000 0.866 69 N CB -0.179 38.424 38.487 0.193 0.000 0.980 69 N HN 0.013 nan 8.380 nan 0.000 0.430 70 V N 1.568 121.516 119.914 0.057 0.000 2.343 70 V HA -0.148 3.972 4.120 0.000 0.000 0.247 70 V C 2.338 178.432 176.094 0.000 0.000 1.051 70 V CA 1.187 63.529 62.300 0.070 0.000 1.036 70 V CB -0.394 31.516 31.823 0.144 0.000 0.654 70 V HN 0.218 nan 8.190 nan 0.000 0.451 71 L N -0.405 120.747 121.223 -0.118 0.000 2.179 71 L HA -0.024 4.316 4.340 0.000 0.000 0.208 71 L C 1.509 178.326 176.870 -0.087 0.000 1.096 71 L CA 1.111 55.827 54.840 -0.206 0.000 0.779 71 L CB -0.203 41.619 42.059 -0.396 0.000 0.922 71 L HN 0.295 nan 8.230 nan 0.000 0.443 72 D N 0.081 120.479 120.400 -0.004 0.000 2.722 72 D HA 0.106 4.746 4.640 0.000 0.000 0.239 72 D C -0.103 176.257 176.300 0.101 0.000 1.249 72 D CA 0.042 54.092 54.000 0.083 0.000 0.830 72 D CB 0.167 41.113 40.800 0.243 0.000 1.025 72 D HN 0.199 nan 8.370 nan 0.000 0.486 73 S N -1.957 113.783 115.700 0.067 0.000 2.671 73 S HA 0.361 4.831 4.470 0.000 0.000 0.277 73 S C 0.351 174.980 174.600 0.049 0.000 1.165 73 S CA -0.819 57.423 58.200 0.070 0.000 0.822 73 S CB 1.637 64.894 63.200 0.094 0.000 1.150 73 S HN -0.187 nan 8.310 nan 0.000 0.479 74 D N 0.454 120.878 120.400 0.040 0.000 2.289 74 D HA 0.330 4.970 4.640 0.000 0.000 0.207 74 D C 0.863 177.163 176.300 -0.000 0.000 0.966 74 D CA 1.449 55.457 54.000 0.014 0.000 0.868 74 D CB 0.113 40.910 40.800 -0.006 0.000 0.943 74 D HN 0.839 nan 8.370 nan 0.000 0.514 75 G N -1.266 107.557 108.800 0.037 0.000 2.576 75 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 75 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 75 G C -1.409 173.640 174.900 0.249 0.000 1.442 75 G CA -0.514 44.654 45.100 0.115 0.000 0.792 75 G HN -0.136 nan 8.290 nan 0.000 0.491 76 T N 0.692 115.463 114.554 0.362 0.000 2.840 76 T HA 0.498 4.848 4.350 0.000 0.000 0.287 76 T C -0.964 173.834 174.700 0.163 0.000 0.991 76 T CA -0.340 61.907 62.100 0.245 0.000 0.964 76 T CB 1.505 70.463 68.868 0.150 0.000 0.954 76 T HN 0.611 nan 8.240 nan 0.000 0.438 77 L N 5.444 126.720 121.223 0.089 0.000 2.272 77 L HA 0.664 5.004 4.340 0.000 0.000 0.289 77 L C -1.113 175.701 176.870 -0.094 0.000 1.032 77 L CA -0.394 54.365 54.840 -0.135 0.000 0.810 77 L CB 0.277 42.291 42.059 -0.076 0.000 1.205 77 L HN 0.610 nan 8.230 nan 0.000 0.422 78 I N 6.606 127.103 120.570 -0.121 0.000 2.362 78 I HA 0.412 4.582 4.170 0.000 0.000 0.289 78 I C -0.574 175.537 176.117 -0.011 0.000 0.994 78 I CA -0.438 60.822 61.300 -0.067 0.000 1.158 78 I CB 1.460 39.396 38.000 -0.106 0.000 1.315 78 I HN 0.505 nan 8.210 nan 0.000 0.451 79 I N 5.818 126.362 120.570 -0.044 0.000 2.404 79 I HA 0.497 4.667 4.170 0.000 0.000 0.293 79 I C 0.069 176.141 176.117 -0.074 0.000 0.992 79 I CA -0.105 61.151 61.300 -0.073 0.000 1.149 79 I CB 1.884 39.805 38.000 -0.132 0.000 1.315 79 I HN 0.688 nan 8.210 nan 0.000 0.446 80 S N 3.236 118.888 115.700 -0.080 0.000 2.671 80 S HA 0.555 5.025 4.470 0.000 0.000 0.277 80 S C -1.169 173.269 174.600 -0.270 0.000 1.165 80 S CA -0.997 57.145 58.200 -0.097 0.000 0.822 80 S CB 1.579 64.822 63.200 0.073 0.000 1.150 80 S HN 0.608 nan 8.310 nan 0.000 0.479 81 H N 0.088 119.177 119.070 0.031 0.000 2.638 81 H HA 0.684 5.240 4.556 0.000 0.000 0.303 81 H C 0.773 176.116 175.328 0.024 0.000 1.034 81 H CA 0.630 56.687 56.048 0.015 0.000 1.225 81 H CB 0.824 30.588 29.762 0.004 0.000 1.394 81 H HN 1.331 nan 8.280 nan 0.000 0.477 82 G N 1.627 110.500 108.800 0.121 0.000 2.655 82 G HA2 -0.187 3.773 3.960 0.000 0.000 0.680 82 G HA3 -0.187 3.773 3.960 0.000 0.000 0.680 82 G C -0.310 174.656 174.900 0.110 0.000 1.302 82 G CA -0.685 44.468 45.100 0.088 0.000 0.872 82 G HN 0.788 nan 8.290 nan 0.000 0.540 83 I N -1.076 119.540 120.570 0.076 0.000 2.752 83 I HA 0.507 4.677 4.170 0.000 0.000 0.287 83 I C 0.994 177.113 176.117 0.002 0.000 1.188 83 I CA -0.506 60.835 61.300 0.068 0.000 1.427 83 I CB 0.214 38.232 38.000 0.029 0.000 1.365 83 I HN 0.595 nan 8.210 nan 0.000 0.585 84 L N 5.522 126.692 121.223 -0.088 0.000 2.490 84 L HA 0.261 4.601 4.340 0.000 0.000 0.274 84 L C 0.473 177.283 176.870 -0.101 0.000 1.201 84 L CA 0.072 54.812 54.840 -0.167 0.000 0.869 84 L CB 0.050 41.926 42.059 -0.306 0.000 1.123 84 L HN 0.692 nan 8.230 nan 0.000 0.484 85 K N 1.212 121.560 120.400 -0.087 0.000 2.433 85 K HA 0.779 5.099 4.320 0.000 0.000 0.252 85 K C 0.300 176.856 176.600 -0.074 0.000 1.015 85 K CA -0.213 56.032 56.287 -0.070 0.000 0.860 85 K CB 1.539 34.012 32.500 -0.045 0.000 1.359 85 K HN 1.022 nan 8.250 nan 0.000 0.452 86 G N 0.574 109.332 108.800 -0.069 0.000 2.596 86 G HA2 -0.321 3.639 3.960 0.000 0.000 0.295 86 G HA3 -0.321 3.639 3.960 0.000 0.000 0.295 86 G C 1.219 176.077 174.900 -0.071 0.000 1.240 86 G CA 0.964 46.027 45.100 -0.062 0.000 0.985 86 G HN 1.325 nan 8.290 nan 0.000 0.555 87 G N -0.894 107.869 108.800 -0.062 0.000 2.442 87 G HA2 0.025 3.985 3.960 0.000 0.000 0.219 87 G HA3 0.025 3.985 3.960 0.000 0.000 0.219 87 G C 2.154 177.024 174.900 -0.051 0.000 1.141 87 G CA 2.177 47.246 45.100 -0.052 0.000 0.763 87 G HN 1.157 nan 8.290 nan 0.000 0.554 88 S N 0.956 116.611 115.700 -0.074 0.000 2.368 88 S HA 0.040 4.510 4.470 0.000 0.000 0.224 88 S C 2.778 177.309 174.600 -0.115 0.000 1.029 88 S CA 1.070 59.215 58.200 -0.093 0.000 0.988 88 S CB -0.312 62.816 63.200 -0.120 0.000 0.838 88 S HN 0.579 nan 8.310 nan 0.000 0.462 89 A N 1.285 124.033 122.820 -0.121 0.000 1.930 89 A HA -0.015 4.305 4.320 0.000 0.000 0.217 89 A C 2.089 179.611 177.584 -0.104 0.000 1.175 89 A CA 1.157 53.121 52.037 -0.122 0.000 0.627 89 A CB -0.635 18.294 19.000 -0.118 0.000 0.815 89 A HN 0.407 nan 8.150 nan 0.000 0.443 90 L N -0.112 121.033 121.223 -0.130 0.000 2.046 90 L HA -0.107 4.233 4.340 0.000 0.000 0.208 90 L C 2.466 179.248 176.870 -0.147 0.000 1.077 90 L CA 2.709 57.413 54.840 -0.227 0.000 0.747 90 L CB -1.070 40.858 42.059 -0.219 0.000 0.896 90 L HN 0.385 nan 8.230 nan 0.000 0.432 91 T N -0.648 113.918 114.554 0.019 0.000 2.635 91 T HA -0.287 4.063 4.350 0.000 0.000 0.267 91 T C 1.738 176.508 174.700 0.117 0.000 1.040 91 T CA 1.854 64.045 62.100 0.152 0.000 1.156 91 T CB -0.275 68.646 68.868 0.088 0.000 0.863 91 T HN 0.512 nan 8.240 nan 0.000 0.430 92 E N -0.053 120.159 120.200 0.020 0.000 2.085 92 E HA -0.164 4.186 4.350 0.000 0.000 0.194 92 E C 1.982 178.597 176.600 0.024 0.000 0.994 92 E CA 1.038 57.439 56.400 0.002 0.000 0.801 92 E CB -0.259 29.403 29.700 -0.062 0.000 0.743 92 E HN 0.527 nan 8.360 nan 0.000 0.453 93 F N 0.422 120.286 119.950 -0.143 0.000 2.095 93 F HA -0.233 4.288 4.527 -0.011 0.000 0.298 93 F C 1.720 177.457 175.800 -0.105 0.000 1.104 93 F CA 1.560 59.450 58.000 -0.183 0.000 1.232 93 F CB -0.391 38.414 39.000 -0.324 0.000 0.987 93 F HN 0.026 nan 8.300 nan 0.000 0.475 94 F N 0.810 120.768 119.950 0.013 0.000 2.134 94 F HA -0.082 4.447 4.527 0.004 0.000 0.299 94 F C 2.669 178.458 175.800 -0.019 0.000 1.097 94 F CA 1.076 59.053 58.000 -0.039 0.000 1.264 94 F CB -1.687 37.438 39.000 0.209 0.000 1.001 94 F HN 0.092 nan 8.300 nan 0.000 0.479 95 A N 0.211 123.160 122.820 0.215 0.000 1.908 95 A HA -0.186 4.134 4.320 0.000 0.000 0.218 95 A C 2.210 179.818 177.584 0.040 0.000 1.181 95 A CA 1.851 53.976 52.037 0.148 0.000 0.627 95 A CB -0.577 18.494 19.000 0.118 0.000 0.818 95 A HN 0.370 nan 8.150 nan 0.000 0.445 96 E N -0.204 119.956 120.200 -0.067 0.000 2.047 96 E HA -0.268 4.082 4.350 0.000 0.000 0.191 96 E C 2.126 178.600 176.600 -0.211 0.000 0.987 96 E CA 1.330 57.656 56.400 -0.122 0.000 0.799 96 E CB -0.798 28.814 29.700 -0.147 0.000 0.752 96 E HN 0.865 nan 8.360 nan 0.000 0.449 97 Q N 0.134 119.677 119.800 -0.428 0.000 2.062 97 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 97 Q C 1.279 177.046 176.000 -0.389 0.000 0.996 97 Q CA 1.799 57.263 55.803 -0.566 0.000 0.859 97 Q CB -0.150 28.037 28.738 -0.919 0.000 0.920 97 Q HN 0.317 nan 8.270 nan 0.000 0.415 98 Y N 0.103 120.365 120.300 -0.064 0.000 2.457 98 Y HA 0.174 4.727 4.550 0.005 0.000 0.263 98 Y C 0.019 175.911 175.900 -0.015 0.000 1.164 98 Y CA 0.080 58.163 58.100 -0.029 0.000 1.274 98 Y CB 0.719 39.169 38.460 -0.017 0.000 1.097 98 Y HN 0.016 nan 8.280 nan 0.000 0.523 99 K N -0.063 120.389 120.400 0.087 0.000 3.071 99 K HA -0.201 4.119 4.320 0.000 0.000 0.265 99 K C -0.753 175.899 176.600 0.088 0.000 1.060 99 K CA 0.450 56.777 56.287 0.067 0.000 0.767 99 K CB -1.507 31.026 32.500 0.056 0.000 1.241 99 K HN 0.265 nan 8.250 nan 0.000 0.486 100 K N 0.696 121.159 120.400 0.106 0.000 2.172 100 K HA 0.330 4.650 4.320 0.000 0.000 0.276 100 K C -2.303 174.358 176.600 0.101 0.000 1.013 100 K CA -2.110 54.238 56.287 0.102 0.000 0.913 100 K CB 0.906 33.479 32.500 0.122 0.000 1.055 100 K HN -0.141 nan 8.250 nan 0.000 0.461 101 P HA -0.032 nan 4.420 nan 0.000 0.264 101 P C -0.472 177.026 177.300 0.330 0.000 1.183 101 P CA -0.168 62.998 63.100 0.110 0.000 0.763 101 P CB 0.452 32.056 31.700 -0.160 0.000 0.807 102 C N 5.111 124.592 119.300 0.302 0.000 2.642 102 C HA 0.668 5.128 4.460 0.000 0.000 0.344 102 C C -1.570 173.243 174.990 -0.295 0.000 1.110 102 C CA -0.582 58.487 59.018 0.086 0.000 1.298 102 C CB 0.255 28.017 27.740 0.038 0.000 1.827 102 C HN 0.546 nan 8.230 nan 0.000 0.467 103 L N 6.182 126.953 121.223 -0.754 0.000 2.376 103 L HA 0.566 4.906 4.340 0.000 0.000 0.275 103 L C -0.471 176.119 176.870 -0.467 0.000 0.987 103 L CA 0.049 54.356 54.840 -0.889 0.000 0.828 103 L CB 1.165 42.167 42.059 -1.761 0.000 1.249 103 L HN 0.857 nan 8.230 nan 0.000 0.409 104 H N 6.246 125.090 119.070 -0.376 0.000 2.556 104 H HA 0.412 4.966 4.556 -0.005 0.000 0.310 104 H C -1.062 174.113 175.328 -0.254 0.000 1.057 104 H CA -1.029 54.859 56.048 -0.266 0.000 1.264 104 H CB 1.069 30.724 29.762 -0.179 0.000 1.404 104 H HN 0.469 nan 8.280 nan 0.000 0.462 105 I N 5.208 125.594 120.570 -0.308 0.000 2.304 105 I HA 0.019 4.189 4.170 0.000 0.000 0.291 105 I C 0.164 176.000 176.117 -0.469 0.000 1.018 105 I CA -0.324 60.741 61.300 -0.392 0.000 1.260 105 I CB 0.993 38.828 38.000 -0.274 0.000 1.390 105 I HN 0.693 nan 8.210 nan 0.000 0.475 106 D N 7.344 127.405 120.400 -0.565 0.000 2.443 106 D HA 0.213 4.853 4.640 0.000 0.000 0.221 106 D C 0.743 176.927 176.300 -0.193 0.000 1.097 106 D CA -0.312 53.472 54.000 -0.360 0.000 0.865 106 D CB 0.974 41.561 40.800 -0.355 0.000 1.034 106 D HN 0.415 nan 8.370 nan 0.000 0.511 107 L N 2.579 123.701 121.223 -0.168 0.000 2.650 107 L HA 0.028 4.368 4.340 0.000 0.000 0.235 107 L C 0.891 177.829 176.870 0.113 0.000 1.149 107 L CA 0.228 55.026 54.840 -0.069 0.000 0.887 107 L CB 0.117 42.081 42.059 -0.159 0.000 1.021 107 L HN 0.251 nan 8.230 nan 0.000 0.441 108 D N -0.239 120.224 120.400 0.104 0.000 2.348 108 D HA -0.006 4.634 4.640 0.000 0.000 0.211 108 D C 2.042 178.349 176.300 0.011 0.000 0.998 108 D CA 0.537 54.585 54.000 0.080 0.000 0.873 108 D CB 0.335 41.181 40.800 0.076 0.000 0.925 108 D HN 0.178 nan 8.370 nan 0.000 0.524 109 R N -0.382 120.101 120.500 -0.029 0.000 2.316 109 R HA 0.345 4.685 4.340 0.000 0.000 0.201 109 R C 0.539 176.806 176.300 -0.055 0.000 0.888 109 R CA -0.086 55.984 56.100 -0.049 0.000 1.041 109 R CB 1.685 31.938 30.300 -0.078 0.000 1.115 109 R HN 0.171 nan 8.270 nan 0.000 0.559 110 I N 1.234 121.766 120.570 -0.064 0.000 2.769 110 I HA 0.179 4.349 4.170 0.000 0.000 0.298 110 I C -0.308 175.782 176.117 -0.046 0.000 1.128 110 I CA -0.693 60.569 61.300 -0.064 0.000 1.031 110 I CB 2.230 40.172 38.000 -0.097 0.000 1.235 110 I HN 0.048 nan 8.210 nan 0.000 0.423 111 S N 5.672 121.352 115.700 -0.033 0.000 2.593 111 S HA 0.277 4.747 4.470 0.000 0.000 0.269 111 S C 1.204 175.787 174.600 -0.030 0.000 1.334 111 S CA -0.459 57.729 58.200 -0.020 0.000 1.015 111 S CB 1.171 64.364 63.200 -0.011 0.000 0.912 111 S HN 0.621 nan 8.310 nan 0.000 0.541 112 I N 1.201 121.761 120.570 -0.018 0.000 2.194 112 I HA -0.232 3.938 4.170 0.000 0.000 0.246 112 I C 2.514 178.620 176.117 -0.020 0.000 1.093 112 I CA 1.815 63.101 61.300 -0.024 0.000 1.355 112 I CB -0.484 37.512 38.000 -0.006 0.000 1.046 112 I HN 0.709 nan 8.210 nan 0.000 0.413 113 E N 0.656 120.852 120.200 -0.006 0.000 2.072 113 E HA -0.203 4.147 4.350 0.000 0.000 0.191 113 E C 1.812 178.410 176.600 -0.003 0.000 0.985 113 E CA 1.337 57.739 56.400 0.004 0.000 0.801 113 E CB -0.185 29.520 29.700 0.009 0.000 0.750 113 E HN 0.435 nan 8.360 nan 0.000 0.452 114 D N 0.167 120.558 120.400 -0.016 0.000 2.149 114 D HA -0.062 4.578 4.640 0.000 0.000 0.201 114 D C 1.867 178.141 176.300 -0.043 0.000 0.972 114 D CA 1.259 55.245 54.000 -0.023 0.000 0.835 114 D CB -0.326 40.458 40.800 -0.027 0.000 0.966 114 D HN 0.186 nan 8.370 nan 0.000 0.476 115 A N 1.385 124.167 122.820 -0.065 0.000 1.908 115 A HA -0.115 4.205 4.320 0.000 0.000 0.218 115 A C 2.353 179.872 177.584 -0.108 0.000 1.181 115 A CA 2.321 54.294 52.037 -0.106 0.000 0.627 115 A CB -0.763 18.159 19.000 -0.130 0.000 0.818 115 A HN 0.238 nan 8.150 nan 0.000 0.445 116 A N -1.045 121.740 122.820 -0.058 0.000 1.908 116 A HA -0.124 4.196 4.320 0.000 0.000 0.218 116 A C 2.305 179.904 177.584 0.024 0.000 1.181 116 A CA 2.402 54.434 52.037 -0.008 0.000 0.627 116 A CB -1.335 17.713 19.000 0.080 0.000 0.818 116 A HN 0.448 nan 8.150 nan 0.000 0.445 117 T N 0.230 114.797 114.554 0.021 0.000 2.684 117 T HA -0.127 4.223 4.350 0.000 0.000 0.267 117 T C 1.742 176.452 174.700 0.017 0.000 1.036 117 T CA 1.589 63.710 62.100 0.035 0.000 1.148 117 T CB -0.344 68.538 68.868 0.022 0.000 0.863 117 T HN 0.222 nan 8.240 nan 0.000 0.436 118 L N 0.662 121.868 121.223 -0.027 0.000 2.042 118 L HA 0.003 4.343 4.340 0.000 0.000 0.210 118 L C 2.310 179.164 176.870 -0.026 0.000 1.076 118 L CA 1.411 56.229 54.840 -0.036 0.000 0.749 118 L CB -0.898 41.105 42.059 -0.093 0.000 0.893 118 L HN 0.325 nan 8.230 nan 0.000 0.432 119 I N -0.752 119.735 120.570 -0.138 0.000 2.226 119 I HA -0.301 3.869 4.170 0.000 0.000 0.245 119 I C 2.437 178.507 176.117 -0.077 0.000 1.100 119 I CA 1.263 62.427 61.300 -0.228 0.000 1.374 119 I CB -0.507 37.056 38.000 -0.729 0.000 1.057 119 I HN 0.439 nan 8.210 nan 0.000 0.413 120 N N 0.997 119.713 118.700 0.026 0.000 2.069 120 N HA -0.180 4.560 4.740 0.000 0.000 0.191 120 N C 1.895 177.507 175.510 0.169 0.000 1.031 120 N CA 2.062 55.263 53.050 0.252 0.000 0.852 120 N CB 0.012 38.657 38.487 0.264 0.000 1.018 120 N HN 0.217 nan 8.380 nan 0.000 0.423 121 S N -0.132 115.646 115.700 0.131 0.000 2.368 121 S HA -0.144 4.326 4.470 0.000 0.000 0.225 121 S C 1.445 176.146 174.600 0.168 0.000 1.030 121 S CA 1.205 59.474 58.200 0.115 0.000 0.999 121 S CB -0.468 62.789 63.200 0.095 0.000 0.844 121 S HN 0.623 nan 8.310 nan 0.000 0.459 122 W N 2.738 124.051 121.300 0.022 0.000 2.407 122 W HA -0.174 4.486 4.660 0.001 0.000 0.305 122 W C 2.578 179.178 176.519 0.135 0.000 1.196 122 W CA 2.099 59.502 57.345 0.097 0.000 1.311 122 W CB -1.075 28.372 29.460 -0.021 0.000 1.135 122 W HN 0.366 nan 8.180 nan 0.000 0.514 123 T N -1.380 113.172 114.554 -0.003 0.000 2.708 123 T HA -0.232 4.118 4.350 0.000 0.000 0.266 123 T C 1.782 176.397 174.700 -0.142 0.000 1.037 123 T CA 1.989 63.956 62.100 -0.220 0.000 1.146 123 T CB -1.200 67.708 68.868 0.068 0.000 0.865 123 T HN 0.053 nan 8.240 nan 0.000 0.435 124 V N 2.734 122.627 119.914 -0.035 0.000 2.307 124 V HA -0.141 3.979 4.120 0.000 0.000 0.245 124 V C 3.230 179.192 176.094 -0.220 0.000 1.045 124 V CA 2.016 64.280 62.300 -0.061 0.000 1.024 124 V CB -0.961 30.865 31.823 0.005 0.000 0.651 124 V HN 0.797 nan 8.190 nan 0.000 0.449 125 S N -0.090 115.470 115.700 -0.232 0.000 2.423 125 S HA -0.222 4.248 4.470 0.000 0.000 0.231 125 S C 1.606 175.734 174.600 -0.787 0.000 1.014 125 S CA 1.581 59.531 58.200 -0.416 0.000 0.965 125 S CB -0.582 62.442 63.200 -0.293 0.000 0.785 125 S HN 0.760 nan 8.310 nan 0.000 0.495 126 H N 0.457 119.198 119.070 -0.549 0.000 2.529 126 H HA 0.316 4.872 4.556 -0.001 0.000 0.277 126 H C -0.464 174.600 175.328 -0.440 0.000 1.004 126 H CA 0.147 55.878 56.048 -0.528 0.000 1.167 126 H CB -0.306 29.139 29.762 -0.529 0.000 1.445 126 H HN 0.654 nan 8.280 nan 0.000 0.554 127 H N -1.039 117.978 119.070 -0.089 0.000 2.692 127 H HA -0.156 4.400 4.556 0.001 0.000 0.316 127 H C -0.553 174.725 175.328 -0.083 0.000 1.176 127 H CA 0.327 56.334 56.048 -0.068 0.000 1.142 127 H CB -2.369 27.363 29.762 -0.049 0.000 1.475 127 H HN 0.398 nan 8.280 nan 0.000 0.423 128 I N 1.217 121.726 120.570 -0.102 0.000 2.337 128 I HA 0.006 4.176 4.170 0.000 0.000 0.291 128 I C 1.275 177.374 176.117 -0.030 0.000 1.046 128 I CA 0.444 61.666 61.300 -0.129 0.000 1.324 128 I CB 1.122 38.907 38.000 -0.359 0.000 1.409 128 I HN 0.450 nan 8.210 nan 0.000 0.494 129 Q N 4.062 123.866 119.800 0.007 0.000 2.471 129 Q HA 0.200 4.540 4.340 0.000 0.000 0.241 129 Q C -0.153 175.875 176.000 0.047 0.000 0.886 129 Q CA 0.338 56.161 55.803 0.033 0.000 0.953 129 Q CB 1.003 29.759 28.738 0.031 0.000 1.108 129 Q HN 0.461 nan 8.270 nan 0.000 0.575 130 V N 2.891 122.830 119.914 0.042 0.000 2.334 130 V HA 0.194 4.314 4.120 0.000 0.000 0.267 130 V C -0.740 175.398 176.094 0.073 0.000 1.040 130 V CA -0.366 61.969 62.300 0.058 0.000 0.866 130 V CB 0.955 32.808 31.823 0.050 0.000 1.019 130 V HN 0.143 nan 8.190 nan 0.000 0.468 131 L N 5.613 126.898 121.223 0.104 0.000 2.280 131 L HA 0.573 4.913 4.340 0.000 0.000 0.287 131 L C -0.129 176.827 176.870 0.143 0.000 1.023 131 L CA -0.078 54.843 54.840 0.136 0.000 0.819 131 L CB 1.331 43.497 42.059 0.179 0.000 1.212 131 L HN 0.623 nan 8.230 nan 0.000 0.420 132 N N 5.230 124.018 118.700 0.145 0.000 2.472 132 N HA 0.433 5.173 4.740 0.000 0.000 0.277 132 N C -1.179 174.404 175.510 0.122 0.000 1.081 132 N CA -0.040 53.090 53.050 0.132 0.000 0.973 132 N CB 0.590 39.156 38.487 0.131 0.000 1.105 132 N HN 0.598 nan 8.380 nan 0.000 0.470 133 I N 2.046 122.671 120.570 0.092 0.000 2.436 133 I HA 0.631 4.801 4.170 0.000 0.000 0.289 133 I C -0.235 175.901 176.117 0.032 0.000 1.010 133 I CA -0.873 60.458 61.300 0.052 0.000 1.098 133 I CB 1.682 39.704 38.000 0.037 0.000 1.266 133 I HN 0.562 nan 8.210 nan 0.000 0.434 134 A N 4.179 127.003 122.820 0.007 0.000 2.527 134 A HA 1.045 5.365 4.320 0.000 0.000 0.293 134 A C -0.369 177.195 177.584 -0.033 0.000 1.117 134 A CA -0.374 51.661 52.037 -0.004 0.000 0.723 134 A CB 2.061 21.070 19.000 0.013 0.000 1.313 134 A HN 0.949 nan 8.150 nan 0.000 0.411 135 G N -0.713 108.063 108.800 -0.040 0.000 2.324 135 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 135 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 135 G C -3.541 171.331 174.900 -0.047 0.000 1.297 135 G CA -0.552 44.516 45.100 -0.053 0.000 0.853 135 G HN 0.631 nan 8.290 nan 0.000 0.535 136 P HA 0.320 nan 4.420 nan 0.000 0.269 136 P C 0.165 177.455 177.300 -0.017 0.000 1.215 136 P CA -0.377 62.705 63.100 -0.030 0.000 0.780 136 P CB 0.374 32.070 31.700 -0.007 0.000 0.898 137 R N 1.272 121.755 120.500 -0.029 0.000 2.738 137 R HA 0.429 4.769 4.340 0.000 0.000 0.268 137 R C 0.994 177.305 176.300 0.018 0.000 1.062 137 R CA -0.179 55.912 56.100 -0.015 0.000 1.158 137 R CB -0.120 30.157 30.300 -0.038 0.000 1.046 137 R HN 0.388 nan 8.270 nan 0.000 0.493 138 A N 2.358 125.197 122.820 0.032 0.000 1.933 138 A HA -0.106 4.214 4.320 0.000 0.000 0.218 138 A C 2.242 179.845 177.584 0.031 0.000 1.175 138 A CA 1.641 53.705 52.037 0.044 0.000 0.628 138 A CB -1.216 17.805 19.000 0.035 0.000 0.814 138 A HN 0.973 nan 8.150 nan 0.000 0.444 139 G N -0.876 107.937 108.800 0.021 0.000 2.470 139 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 139 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 139 G C 1.573 176.484 174.900 0.019 0.000 1.121 139 G CA 0.920 46.032 45.100 0.019 0.000 0.766 139 G HN 0.411 nan 8.290 nan 0.000 0.553 140 K N -0.297 120.114 120.400 0.019 0.000 2.284 140 K HA 0.052 4.372 4.320 0.000 0.000 0.198 140 K C -0.225 176.395 176.600 0.032 0.000 1.048 140 K CA 0.298 56.596 56.287 0.019 0.000 0.987 140 K CB 0.544 33.050 32.500 0.010 0.000 0.800 140 K HN 0.250 nan 8.250 nan 0.000 0.486 141 D N -0.095 120.333 120.400 0.047 0.000 2.375 141 D HA 0.181 4.821 4.640 0.000 0.000 0.241 141 D C -2.417 173.929 176.300 0.078 0.000 1.361 141 D CA -1.865 52.179 54.000 0.073 0.000 0.995 141 D CB 1.758 42.631 40.800 0.122 0.000 1.312 141 D HN -0.235 nan 8.370 nan 0.000 0.576 142 P HA 0.014 nan 4.420 nan 0.000 0.230 142 P C 0.493 177.839 177.300 0.077 0.000 1.158 142 P CA 0.810 63.941 63.100 0.051 0.000 0.769 142 P CB 0.443 32.158 31.700 0.025 0.000 0.807 143 E N -1.624 118.629 120.200 0.088 0.000 2.472 143 E HA 0.051 4.401 4.350 0.000 0.000 0.196 143 E C 1.471 178.207 176.600 0.226 0.000 1.033 143 E CA -0.168 56.303 56.400 0.119 0.000 0.886 143 E CB -0.246 29.457 29.700 0.005 0.000 0.944 143 E HN 0.144 nan 8.360 nan 0.000 0.492 144 I N 0.644 121.344 120.570 0.217 0.000 2.439 144 I HA -0.232 3.938 4.170 0.000 0.000 0.251 144 I C 1.973 178.158 176.117 0.115 0.000 1.139 144 I CA 1.103 62.500 61.300 0.161 0.000 1.438 144 I CB -0.160 37.899 38.000 0.097 0.000 1.085 144 I HN 0.104 nan 8.210 nan 0.000 0.427 145 Y N 0.777 121.107 120.300 0.050 0.000 2.114 145 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 145 Y C 2.640 178.571 175.900 0.052 0.000 1.143 145 Y CA 2.379 60.504 58.100 0.041 0.000 1.135 145 Y CB -0.426 38.058 38.460 0.040 0.000 0.980 145 Y HN 0.239 nan 8.280 nan 0.000 0.499 146 Q N 0.484 120.412 119.800 0.214 0.000 2.172 146 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 146 Q C 2.247 178.265 176.000 0.029 0.000 0.964 146 Q CA 1.586 57.461 55.803 0.120 0.000 0.855 146 Q CB -0.593 28.256 28.738 0.186 0.000 0.918 146 Q HN 0.562 nan 8.270 nan 0.000 0.444 147 A N -0.343 122.513 122.820 0.060 0.000 1.902 147 A HA -0.083 4.237 4.320 0.000 0.000 0.217 147 A C 1.527 179.078 177.584 -0.056 0.000 1.181 147 A CA 1.498 53.558 52.037 0.038 0.000 0.623 147 A CB -1.035 18.033 19.000 0.113 0.000 0.818 147 A HN 0.416 nan 8.150 nan 0.000 0.443 151 L N 1.746 122.926 121.223 -0.071 0.000 2.017 151 L HA 0.065 4.405 4.340 0.000 0.000 0.208 151 L C 2.022 178.825 176.870 -0.113 0.000 1.073 151 L CA 1.765 56.554 54.840 -0.086 0.000 0.745 151 L CB -0.695 41.292 42.059 -0.119 0.000 0.894 151 L HN 0.083 nan 8.230 nan 0.000 0.432 152 L N -0.671 120.386 121.223 -0.276 0.000 2.131 152 L HA -0.163 4.177 4.340 0.000 0.000 0.210 152 L C 2.633 179.215 176.870 -0.482 0.000 1.092 152 L CA 0.964 55.457 54.840 -0.579 0.000 0.759 152 L CB -0.755 40.495 42.059 -1.348 0.000 0.903 152 L HN 0.330 nan 8.230 nan 0.000 0.435 153 E N 0.001 120.112 120.200 -0.149 0.000 2.085 153 E HA -0.178 4.172 4.350 0.000 0.000 0.194 153 E C 2.337 178.975 176.600 0.064 0.000 0.994 153 E CA 1.307 57.789 56.400 0.137 0.000 0.801 153 E CB -0.224 29.600 29.700 0.206 0.000 0.743 153 E HN 0.347 nan 8.360 nan 0.000 0.453 154 V N 1.270 121.209 119.914 0.042 0.000 2.379 154 V HA -0.202 3.918 4.120 0.000 0.000 0.245 154 V C 2.140 178.291 176.094 0.094 0.000 1.044 154 V CA 1.485 63.821 62.300 0.059 0.000 1.036 154 V CB -0.615 31.238 31.823 0.049 0.000 0.664 154 V HN 0.140 nan 8.190 nan 0.000 0.453 155 F N 0.531 120.437 119.950 -0.073 0.000 2.102 155 F HA -0.103 4.426 4.527 0.003 0.000 0.298 155 F C 1.708 177.493 175.800 -0.025 0.000 1.105 155 F CA 1.830 59.794 58.000 -0.060 0.000 1.239 155 F CB -0.053 38.885 39.000 -0.103 0.000 0.991 155 F HN 0.055 nan 8.300 nan 0.000 0.474 156 L N -1.206 119.835 121.223 -0.304 0.000 2.966 156 L HA 0.447 4.787 4.340 0.000 0.000 0.262 156 L C 0.511 177.297 176.870 -0.140 0.000 1.165 156 L CA 0.110 54.736 54.840 -0.356 0.000 0.978 156 L CB 0.128 42.001 42.059 -0.310 0.000 1.337 156 L HN 0.125 nan 8.230 nan 0.000 0.563 157 A N 0.000 122.787 122.820 -0.055 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 157 A CB 0.000 19.025 19.000 0.042 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486