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 1vs7_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.008 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.703 29.700 0.006 0.000 0.812 10 L N 1.758 122.985 121.223 0.007 0.000 2.290 10 L HA 0.614 4.954 4.340 0.000 0.000 0.284 10 L C -0.394 176.481 176.870 0.009 0.000 1.078 10 L CA -0.405 54.439 54.840 0.007 0.000 0.815 10 L CB 0.946 43.009 42.059 0.006 0.000 1.162 10 L HN 0.338 nan 8.230 nan 0.000 0.435 11 Q N 1.841 121.646 119.800 0.010 0.000 2.342 11 Q HA 0.638 4.978 4.340 0.000 0.000 0.267 11 Q C -1.304 174.704 176.000 0.014 0.000 1.038 11 Q CA -0.720 55.090 55.803 0.012 0.000 0.832 11 Q CB 2.299 31.044 28.738 0.013 0.000 1.323 11 Q HN 0.712 nan 8.270 nan 0.000 0.448 12 E N 1.755 121.964 120.200 0.016 0.000 2.186 12 E HA 0.293 4.643 4.350 0.000 0.000 0.255 12 E C -1.070 175.544 176.600 0.023 0.000 0.881 12 E CA -0.785 55.627 56.400 0.021 0.000 0.752 12 E CB 1.446 31.157 29.700 0.019 0.000 1.176 12 E HN 0.172 nan 8.360 nan 0.000 0.421 13 K N 3.300 123.716 120.400 0.027 0.000 2.235 13 K HA 0.303 4.623 4.320 0.000 0.000 0.266 13 K C -0.751 175.872 176.600 0.038 0.000 0.980 13 K CA -0.770 55.533 56.287 0.028 0.000 0.849 13 K CB 1.302 33.816 32.500 0.022 0.000 1.098 13 K HN 0.461 nan 8.250 nan 0.000 0.445 14 L N 7.049 128.295 121.223 0.038 0.000 2.281 14 L HA 0.279 4.619 4.340 0.000 0.000 0.285 14 L C 0.277 177.177 176.870 0.050 0.000 1.074 14 L CA 0.123 54.993 54.840 0.051 0.000 0.817 14 L CB 0.240 42.327 42.059 0.046 0.000 1.168 14 L HN 0.635 nan 8.230 nan 0.000 0.434 15 I N 3.894 124.502 120.570 0.062 0.000 6.424 15 I HA 0.339 4.509 4.170 0.000 0.000 0.182 15 I C 1.048 177.202 176.117 0.061 0.000 0.947 15 I CA -0.494 60.836 61.300 0.051 0.000 1.981 15 I CB -0.214 37.811 38.000 0.042 0.000 1.368 15 I HN 0.695 nan 8.210 nan 0.000 0.516 16 A N 0.797 123.655 122.820 0.062 0.000 2.466 16 A HA 0.375 4.695 4.320 0.000 0.000 0.238 16 A C -0.255 177.394 177.584 0.109 0.000 1.074 16 A CA 0.083 52.163 52.037 0.070 0.000 0.774 16 A CB 0.625 19.656 19.000 0.052 0.000 1.015 16 A HN 0.430 nan 8.150 nan 0.000 0.498 17 V N 3.063 123.042 119.914 0.108 0.000 3.020 17 V HA 0.239 4.360 4.120 0.000 0.000 0.275 17 V C -0.958 175.209 176.094 0.121 0.000 0.868 17 V CA -0.558 61.827 62.300 0.143 0.000 1.087 17 V CB -0.007 31.904 31.823 0.147 0.000 0.954 17 V HN 1.092 nan 8.190 nan 0.000 0.495 18 N N 3.173 121.927 118.700 0.090 0.000 2.493 18 N HA 0.520 5.260 4.740 0.000 0.000 0.275 18 N C 0.065 175.527 175.510 -0.081 0.000 1.186 18 N CA -0.696 52.361 53.050 0.012 0.000 0.978 18 N CB 0.885 39.383 38.487 0.018 0.000 1.184 18 N HN 0.655 nan 8.380 nan 0.000 0.487 19 R N -0.243 120.111 120.500 -0.243 0.000 2.542 19 R HA 0.736 5.076 4.340 0.000 0.000 0.227 19 R C -1.034 175.143 176.300 -0.206 0.000 1.257 19 R CA -0.813 54.999 56.100 -0.480 0.000 1.053 19 R CB 0.272 30.168 30.300 -0.675 0.000 1.463 19 R HN 0.407 nan 8.270 nan 0.000 0.550 20 V N -0.315 119.494 119.914 -0.175 0.000 2.946 20 V HA 0.211 4.331 4.120 0.000 0.000 0.258 20 V C -1.578 174.502 176.094 -0.023 0.000 1.726 20 V CA -0.432 61.833 62.300 -0.058 0.000 0.940 20 V CB 1.903 33.720 31.823 -0.010 0.000 1.309 20 V HN 0.919 nan 8.190 nan 0.000 0.458 21 S N 4.444 120.137 115.700 -0.011 0.000 2.638 21 S HA 0.667 5.137 4.470 0.000 0.000 0.298 21 S C 0.264 174.855 174.600 -0.015 0.000 1.111 21 S CA 0.257 58.451 58.200 -0.010 0.000 1.027 21 S CB 2.038 65.232 63.200 -0.010 0.000 1.064 21 S HN 1.009 nan 8.310 nan 0.000 0.525 22 K N 1.142 121.522 120.400 -0.034 0.000 2.464 22 K HA 0.123 4.443 4.320 0.000 0.000 0.206 22 K C -0.114 176.464 176.600 -0.038 0.000 1.186 22 K CA 0.723 56.991 56.287 -0.032 0.000 0.990 22 K CB 0.233 32.709 32.500 -0.040 0.000 1.003 22 K HN 0.889 nan 8.250 nan 0.000 0.562 23 T N 1.276 115.801 114.554 -0.049 0.000 1.466 23 T HA -0.125 4.225 4.350 0.000 0.000 0.655 23 T C 0.037 174.713 174.700 -0.041 0.000 0.958 23 T CA 0.458 62.532 62.100 -0.045 0.000 3.476 23 T CB -1.460 67.392 68.868 -0.027 0.000 1.980 23 T HN 0.228 nan 8.240 nan 0.000 0.368 24 V N 2.961 122.845 119.914 -0.050 0.000 3.859 24 V HA 0.607 4.727 4.120 0.000 0.000 0.277 24 V C 1.741 177.815 176.094 -0.032 0.000 1.173 24 V CA 0.201 62.477 62.300 -0.041 0.000 0.872 24 V CB 0.589 32.382 31.823 -0.049 0.000 1.240 24 V HN 0.795 nan 8.190 nan 0.000 0.437 25 K N 0.172 120.555 120.400 -0.028 0.000 2.487 25 K HA 0.368 4.688 4.320 0.000 0.000 0.192 25 K C 0.957 177.544 176.600 -0.022 0.000 1.027 25 K CA 0.891 57.166 56.287 -0.021 0.000 1.054 25 K CB 0.023 32.512 32.500 -0.017 0.000 0.824 25 K HN 0.863 nan 8.250 nan 0.000 0.510 26 G N 0.651 109.434 108.800 -0.029 0.000 4.165 26 G HA2 0.482 4.443 3.960 0.000 0.000 0.287 26 G HA3 0.482 4.443 3.960 0.000 0.000 0.287 26 G C 0.089 174.968 174.900 -0.034 0.000 1.019 26 G CA 0.016 45.099 45.100 -0.028 0.000 0.806 26 G HN 0.486 nan 8.290 nan 0.000 0.447 27 G N 0.444 109.221 108.800 -0.039 0.000 2.347 27 G HA2 0.274 4.234 3.960 0.000 0.000 0.341 27 G HA3 0.274 4.234 3.960 0.000 0.000 0.341 27 G C -0.458 174.404 174.900 -0.064 0.000 1.287 27 G CA -0.523 44.552 45.100 -0.043 0.000 0.984 27 G HN 0.786 nan 8.290 nan 0.000 0.526 28 R N -0.911 119.549 120.500 -0.067 0.000 2.528 28 R HA 0.742 5.082 4.340 0.000 0.000 0.271 28 R C -0.367 175.819 176.300 -0.190 0.000 1.056 28 R CA -0.642 55.406 56.100 -0.086 0.000 1.117 28 R CB 0.932 31.208 30.300 -0.040 0.000 1.085 28 R HN 0.372 nan 8.270 nan 0.000 0.530 29 I N 3.652 124.101 120.570 -0.202 0.000 2.411 29 I HA 0.231 4.401 4.170 0.000 0.000 0.284 29 I C -0.427 175.543 176.117 -0.244 0.000 1.012 29 I CA -1.227 59.858 61.300 -0.358 0.000 1.119 29 I CB 0.615 38.480 38.000 -0.226 0.000 1.261 29 I HN 0.598 nan 8.210 nan 0.000 0.448 30 F N 3.400 123.367 119.950 0.029 0.000 2.418 30 F HA 0.743 5.270 4.527 0.000 0.000 0.341 30 F C 0.395 176.239 175.800 0.073 0.000 1.120 30 F CA -0.777 57.242 58.000 0.032 0.000 1.232 30 F CB 0.295 39.342 39.000 0.079 0.000 1.175 30 F HN 0.362 nan 8.300 nan 0.000 0.569 31 S N 1.409 117.276 115.700 0.280 0.000 2.537 31 S HA 0.664 5.135 4.470 0.000 0.000 0.271 31 S C -1.581 173.097 174.600 0.129 0.000 1.148 31 S CA -0.697 57.664 58.200 0.269 0.000 0.868 31 S CB 1.198 64.477 63.200 0.132 0.000 1.115 31 S HN 0.436 nan 8.310 nan 0.000 0.461 32 F N 1.670 121.651 119.950 0.051 0.000 2.507 32 F HA 0.742 5.269 4.527 0.000 0.000 0.327 32 F C 0.736 176.535 175.800 -0.003 0.000 1.068 32 F CA -0.505 57.513 58.000 0.030 0.000 0.965 32 F CB 2.151 41.160 39.000 0.015 0.000 1.192 32 F HN 0.571 nan 8.300 nan 0.000 0.476 33 T N -0.236 114.421 114.554 0.171 0.000 2.921 33 T HA 0.865 5.215 4.350 0.000 0.000 0.297 33 T C -1.063 173.758 174.700 0.202 0.000 1.013 33 T CA -0.841 61.315 62.100 0.093 0.000 0.990 33 T CB 1.495 70.461 68.868 0.164 0.000 1.023 33 T HN 0.870 nan 8.240 nan 0.000 0.447 34 A N 3.213 126.129 122.820 0.160 0.000 2.371 34 A HA 0.806 5.126 4.320 0.000 0.000 0.311 34 A C -0.840 176.935 177.584 0.318 0.000 1.068 34 A CA -0.931 51.231 52.037 0.209 0.000 0.744 34 A CB 1.436 20.511 19.000 0.125 0.000 1.239 34 A HN 1.047 nan 8.150 nan 0.000 0.435 35 L N 3.214 124.618 121.223 0.302 0.000 2.301 35 L HA 0.498 4.838 4.340 0.000 0.000 0.278 35 L C -0.118 176.881 176.870 0.216 0.000 1.022 35 L CA 0.076 55.110 54.840 0.323 0.000 0.854 35 L CB 0.993 43.199 42.059 0.245 0.000 1.226 35 L HN 0.830 nan 8.230 nan 0.000 0.429 36 T N 2.435 117.109 114.554 0.199 0.000 2.880 36 T HA 0.681 5.031 4.350 0.000 0.000 0.279 36 T C -0.673 174.121 174.700 0.157 0.000 0.990 36 T CA -0.581 61.601 62.100 0.137 0.000 0.938 36 T CB 2.096 71.019 68.868 0.092 0.000 1.206 36 T HN 0.248 nan 8.240 nan 0.000 0.573 37 V N 0.793 120.769 119.914 0.103 0.000 2.851 37 V HA 0.480 4.600 4.120 0.000 0.000 0.307 37 V C -1.095 175.033 176.094 0.057 0.000 1.129 37 V CA -0.795 61.561 62.300 0.092 0.000 0.932 37 V CB 2.257 34.116 31.823 0.060 0.000 1.024 37 V HN 0.669 nan 8.190 nan 0.000 0.426 38 V N 3.237 123.182 119.914 0.052 0.000 2.376 38 V HA 0.808 4.928 4.120 0.000 0.000 0.287 38 V C 0.494 176.601 176.094 0.022 0.000 1.015 38 V CA -0.143 62.176 62.300 0.032 0.000 0.834 38 V CB 1.692 33.531 31.823 0.028 0.000 1.001 38 V HN 1.005 nan 8.190 nan 0.000 0.428 39 G N 2.383 111.190 108.800 0.012 0.000 2.452 39 G HA2 0.514 4.474 3.960 0.000 0.000 0.324 39 G HA3 0.514 4.474 3.960 0.000 0.000 0.324 39 G C 0.310 175.210 174.900 0.000 0.000 1.214 39 G CA -0.339 44.761 45.100 0.001 0.000 0.947 39 G HN 0.700 nan 8.290 nan 0.000 0.478 40 D N 0.241 120.640 120.400 -0.003 0.000 2.349 40 D HA 0.121 4.761 4.640 0.000 0.000 0.215 40 D C 1.561 177.860 176.300 -0.002 0.000 1.016 40 D CA 0.701 54.700 54.000 -0.001 0.000 0.870 40 D CB 0.158 40.957 40.800 -0.002 0.000 0.917 40 D HN 1.131 nan 8.370 nan 0.000 0.524 41 G N 0.328 109.123 108.800 -0.009 0.000 2.176 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.232 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.232 41 G C 0.570 175.459 174.900 -0.018 0.000 0.986 41 G CA 0.366 45.461 45.100 -0.007 0.000 0.643 41 G HN 0.511 nan 8.290 nan 0.000 0.522 42 N N -1.046 117.640 118.700 -0.023 0.000 2.833 42 N HA 0.410 5.150 4.740 0.000 0.000 0.168 42 N C 1.706 177.191 175.510 -0.041 0.000 1.383 42 N CA 0.051 53.084 53.050 -0.028 0.000 1.103 42 N CB 0.097 38.576 38.487 -0.014 0.000 1.235 42 N HN 0.259 nan 8.380 nan 0.000 0.437 43 G N 0.174 108.955 108.800 -0.031 0.000 3.192 43 G HA2 0.207 4.167 3.960 0.000 0.000 0.239 43 G HA3 0.207 4.167 3.960 0.000 0.000 0.239 43 G C -0.095 174.789 174.900 -0.026 0.000 1.084 43 G CA -0.172 44.908 45.100 -0.034 0.000 0.784 43 G HN 0.069 nan 8.290 nan 0.000 0.540 44 R N 0.956 121.445 120.500 -0.019 0.000 2.215 44 R HA 0.498 4.838 4.340 0.000 0.000 0.336 44 R C -0.961 175.335 176.300 -0.008 0.000 0.996 44 R CA -0.289 55.805 56.100 -0.010 0.000 0.847 44 R CB 2.020 32.318 30.300 -0.004 0.000 1.127 44 R HN 0.040 nan 8.270 nan 0.000 0.465 45 V N 0.857 120.768 119.914 -0.004 0.000 2.769 45 V HA 0.775 4.895 4.120 0.000 0.000 0.312 45 V C 0.591 176.703 176.094 0.030 0.000 1.058 45 V CA -1.031 61.271 62.300 0.003 0.000 0.952 45 V CB 2.050 33.867 31.823 -0.011 0.000 1.019 45 V HN 0.870 nan 8.190 nan 0.000 0.445 46 G N 0.936 109.766 108.800 0.050 0.000 2.591 46 G HA2 0.675 4.635 3.960 0.000 0.000 0.306 46 G HA3 0.675 4.635 3.960 0.000 0.000 0.306 46 G C -1.729 173.273 174.900 0.170 0.000 1.334 46 G CA -0.497 44.654 45.100 0.085 0.000 0.981 46 G HN 0.698 nan 8.290 nan 0.000 0.491 47 F N 2.429 122.376 119.950 -0.006 0.000 2.460 47 F HA 0.694 5.221 4.527 0.000 0.000 0.341 47 F C 0.261 176.075 175.800 0.025 0.000 1.130 47 F CA -0.768 57.230 58.000 -0.003 0.000 0.962 47 F CB 1.672 40.657 39.000 -0.025 0.000 1.171 47 F HN 0.691 nan 8.300 nan 0.000 0.436 48 G N 4.029 112.804 108.800 -0.042 0.000 2.533 48 G HA2 0.508 4.468 3.960 0.000 0.000 0.304 48 G HA3 0.508 4.468 3.960 0.000 0.000 0.304 48 G C -2.696 172.142 174.900 -0.103 0.000 1.263 48 G CA -0.658 44.321 45.100 -0.203 0.000 0.964 48 G HN 0.617 nan 8.290 nan 0.000 0.479 49 Y N 0.526 120.665 120.300 -0.268 0.000 2.274 49 Y HA 0.561 5.111 4.550 0.000 0.000 0.323 49 Y C 0.019 175.871 175.900 -0.080 0.000 1.171 49 Y CA -0.897 57.124 58.100 -0.132 0.000 1.163 49 Y CB 1.219 39.584 38.460 -0.159 0.000 1.183 49 Y HN 0.876 nan 8.280 nan 0.000 0.424 50 G N 3.942 112.558 108.800 -0.305 0.000 2.537 50 G HA2 0.731 4.691 3.960 0.000 0.000 0.323 50 G HA3 0.731 4.691 3.960 0.000 0.000 0.323 50 G C -1.569 173.096 174.900 -0.391 0.000 1.207 50 G CA -1.137 43.780 45.100 -0.306 0.000 0.976 50 G HN 0.403 nan 8.290 nan 0.000 0.487 51 K N -0.517 119.736 120.400 -0.245 0.000 2.513 51 K HA 0.685 5.005 4.320 0.000 0.000 0.251 51 K C -0.974 175.595 176.600 -0.053 0.000 0.939 51 K CA -0.594 55.599 56.287 -0.158 0.000 0.793 51 K CB 2.599 34.996 32.500 -0.173 0.000 1.241 51 K HN 0.749 nan 8.250 nan 0.000 0.431 52 A N 1.319 124.149 122.820 0.017 0.000 2.572 52 A HA 0.407 4.727 4.320 0.000 0.000 0.295 52 A C 0.113 177.762 177.584 0.109 0.000 1.072 52 A CA -0.779 51.279 52.037 0.034 0.000 0.691 52 A CB 1.672 20.671 19.000 -0.002 0.000 1.291 52 A HN 0.855 nan 8.150 nan 0.000 0.404 53 R N 0.038 120.600 120.500 0.103 0.000 2.341 53 R HA -0.076 4.264 4.340 0.000 0.000 0.213 53 R C 0.344 176.731 176.300 0.145 0.000 1.082 53 R CA 1.757 57.969 56.100 0.187 0.000 1.017 53 R CB -0.013 30.384 30.300 0.160 0.000 0.860 53 R HN 0.830 nan 8.270 nan 0.000 0.473 54 E N -2.628 117.564 120.200 -0.013 0.000 2.445 54 E HA 0.133 4.483 4.350 0.000 0.000 0.273 54 E C 0.521 176.850 176.600 -0.453 0.000 0.961 54 E CA -0.805 55.415 56.400 -0.299 0.000 0.807 54 E CB 1.336 30.902 29.700 -0.224 0.000 1.362 54 E HN -0.176 nan 8.360 nan 0.000 0.453 55 V N -0.513 118.923 119.914 -0.797 0.000 2.283 55 V HA -0.057 4.063 4.120 0.000 0.000 0.243 55 V C -0.775 175.193 176.094 -0.210 0.000 1.039 55 V CA 1.559 63.529 62.300 -0.549 0.000 1.016 55 V CB -1.848 29.638 31.823 -0.562 0.000 0.650 55 V HN 0.694 nan 8.190 nan 0.000 0.449 56 P HA -0.208 nan 4.420 nan 0.000 0.213 56 P C 1.792 179.047 177.300 -0.074 0.000 1.170 56 P CA 2.536 65.573 63.100 -0.105 0.000 0.898 56 P CB -0.134 31.505 31.700 -0.102 0.000 0.787 57 A N 0.831 123.604 122.820 -0.079 0.000 1.892 57 A HA -0.147 4.173 4.320 0.000 0.000 0.218 57 A C 2.591 180.150 177.584 -0.042 0.000 1.188 57 A CA 2.706 54.711 52.037 -0.053 0.000 0.631 57 A CB -1.703 17.267 19.000 -0.049 0.000 0.822 57 A HN 0.266 nan 8.150 nan 0.000 0.447 58 A N -0.497 122.300 122.820 -0.040 0.000 1.978 58 A HA -0.080 4.240 4.320 0.000 0.000 0.220 58 A C 2.091 179.663 177.584 -0.021 0.000 1.170 58 A CA 1.656 53.678 52.037 -0.025 0.000 0.636 58 A CB -0.530 18.484 19.000 0.022 0.000 0.810 58 A HN 0.556 nan 8.150 nan 0.000 0.448 59 I N -1.921 118.641 120.570 -0.012 0.000 2.364 59 I HA -0.143 4.027 4.170 0.000 0.000 0.241 59 I C 2.545 178.658 176.117 -0.006 0.000 1.082 59 I CA 1.230 62.532 61.300 0.003 0.000 1.401 59 I CB -0.444 37.561 38.000 0.009 0.000 1.126 59 I HN 0.297 nan 8.210 nan 0.000 0.429 60 Q N 1.863 121.654 119.800 -0.016 0.000 2.376 60 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 60 Q C 1.851 177.840 176.000 -0.018 0.000 0.986 60 Q CA 1.821 57.614 55.803 -0.016 0.000 0.886 60 Q CB -0.142 28.583 28.738 -0.022 0.000 0.927 60 Q HN 0.603 nan 8.270 nan 0.000 0.457 61 K N -2.810 117.575 120.400 -0.024 0.000 2.313 61 K HA 0.287 4.607 4.320 0.000 0.000 0.197 61 K C 1.925 178.505 176.600 -0.035 0.000 1.061 61 K CA 0.620 56.888 56.287 -0.031 0.000 0.980 61 K CB -0.227 32.249 32.500 -0.040 0.000 0.888 61 K HN 0.063 nan 8.250 nan 0.000 0.502 62 A N 1.845 124.646 122.820 -0.031 0.000 1.972 62 A HA -0.026 4.294 4.320 0.000 0.000 0.219 62 A C 2.173 179.754 177.584 -0.005 0.000 1.169 62 A CA 1.446 53.469 52.037 -0.024 0.000 0.635 62 A CB -0.630 18.373 19.000 0.006 0.000 0.810 62 A HN 0.350 nan 8.150 nan 0.000 0.446 63 M N -0.832 118.770 119.600 0.004 0.000 2.394 63 M HA -0.106 4.374 4.480 0.000 0.000 0.264 63 M C 2.064 178.362 176.300 -0.002 0.000 1.073 63 M CA 1.480 56.786 55.300 0.010 0.000 1.111 63 M CB -0.325 32.282 32.600 0.012 0.000 1.401 63 M HN 0.683 nan 8.290 nan 0.000 0.448 64 E N 1.726 121.918 120.200 -0.013 0.000 2.017 64 E HA -0.221 4.129 4.350 0.000 0.000 0.193 64 E C 1.635 178.221 176.600 -0.024 0.000 0.997 64 E CA 1.422 57.811 56.400 -0.018 0.000 0.804 64 E CB 0.018 29.704 29.700 -0.023 0.000 0.757 64 E HN 0.447 nan 8.360 nan 0.000 0.448 65 K N 0.135 120.512 120.400 -0.039 0.000 2.281 65 K HA -0.117 4.203 4.320 0.000 0.000 0.203 65 K C 2.051 178.620 176.600 -0.052 0.000 1.046 65 K CA 0.768 57.022 56.287 -0.056 0.000 0.938 65 K CB -0.083 32.363 32.500 -0.089 0.000 0.737 65 K HN 0.189 nan 8.250 nan 0.000 0.458 66 A N 1.869 124.671 122.820 -0.030 0.000 1.854 66 A HA -0.122 4.198 4.320 0.000 0.000 0.214 66 A C 2.143 179.731 177.584 0.008 0.000 1.192 66 A CA 0.935 52.973 52.037 0.001 0.000 0.611 66 A CB -0.304 18.715 19.000 0.031 0.000 0.832 66 A HN 0.156 nan 8.150 nan 0.000 0.442 67 R N -0.111 120.391 120.500 0.004 0.000 2.088 67 R HA -0.058 4.282 4.340 0.000 0.000 0.232 67 R C 0.373 176.673 176.300 0.000 0.000 1.136 67 R CA 1.002 57.105 56.100 0.004 0.000 0.926 67 R CB -0.349 29.952 30.300 0.001 0.000 0.837 67 R HN 0.419 nan 8.270 nan 0.000 0.429 68 R N 2.290 122.786 120.500 -0.007 0.000 2.480 68 R HA -0.062 4.278 4.340 0.000 0.000 0.303 68 R C -0.180 176.116 176.300 -0.007 0.000 0.985 68 R CA 0.255 56.350 56.100 -0.008 0.000 1.051 68 R CB -0.218 30.074 30.300 -0.014 0.000 0.935 68 R HN 0.319 nan 8.270 nan 0.000 0.410 69 N N 2.756 121.456 118.700 -0.001 0.000 2.469 69 N HA -0.187 4.553 4.740 0.000 0.000 0.283 69 N C -0.829 174.689 175.510 0.013 0.000 1.326 69 N CA 0.608 53.661 53.050 0.004 0.000 0.646 69 N CB -0.070 38.417 38.487 -0.000 0.000 0.894 69 N HN 0.633 nan 8.380 nan 0.000 0.533 70 M N 1.779 121.388 119.600 0.015 0.000 2.318 70 M HA 0.627 5.107 4.480 0.000 0.000 0.214 70 M C 0.386 176.700 176.300 0.023 0.000 0.668 70 M CA -0.631 54.683 55.300 0.023 0.000 1.873 70 M CB 0.436 33.046 32.600 0.016 0.000 1.115 70 M HN 0.501 nan 8.290 nan 0.000 0.907 71 I N 0.091 120.670 120.570 0.015 0.000 2.718 71 I HA 0.190 4.360 4.170 0.000 0.000 0.287 71 I C -1.995 174.121 176.117 -0.001 0.000 1.645 71 I CA -0.335 60.971 61.300 0.009 0.000 1.030 71 I CB 1.740 39.748 38.000 0.013 0.000 1.470 71 I HN 0.669 nan 8.210 nan 0.000 0.455 72 N N 5.713 124.411 118.700 -0.004 0.000 2.456 72 N HA 0.748 5.488 4.740 0.000 0.000 0.296 72 N C -1.560 173.940 175.510 -0.016 0.000 1.102 72 N CA -0.645 52.398 53.050 -0.010 0.000 0.924 72 N CB 2.987 41.469 38.487 -0.007 0.000 1.186 72 N HN 0.279 nan 8.380 nan 0.000 0.492 73 V N 0.743 120.642 119.914 -0.025 0.000 2.950 73 V HA 0.532 4.652 4.120 0.000 0.000 0.295 73 V C -0.981 175.088 176.094 -0.043 0.000 1.297 73 V CA -0.568 61.712 62.300 -0.034 0.000 0.962 73 V CB 1.603 33.400 31.823 -0.043 0.000 1.081 73 V HN 0.824 nan 8.190 nan 0.000 0.432 74 A N 6.110 128.903 122.820 -0.046 0.000 2.448 74 A HA 0.695 5.015 4.320 0.000 0.000 0.239 74 A C -0.468 177.074 177.584 -0.069 0.000 1.080 74 A CA 0.176 52.182 52.037 -0.050 0.000 0.779 74 A CB 0.138 19.108 19.000 -0.050 0.000 1.026 74 A HN 1.191 nan 8.150 nan 0.000 0.499 75 L N 2.418 123.604 121.223 -0.061 0.000 2.628 75 L HA 0.151 4.491 4.340 0.000 0.000 0.258 75 L C -0.113 176.728 176.870 -0.050 0.000 1.027 75 L CA -0.618 54.181 54.840 -0.069 0.000 0.910 75 L CB 1.101 43.118 42.059 -0.071 0.000 1.157 75 L HN 0.848 nan 8.230 nan 0.000 0.452 76 N N 4.443 123.111 118.700 -0.054 0.000 2.394 76 N HA -0.107 4.633 4.740 0.000 0.000 0.282 76 N C 0.947 176.446 175.510 -0.018 0.000 1.351 76 N CA 1.330 54.359 53.050 -0.034 0.000 0.936 76 N CB 0.216 38.680 38.487 -0.038 0.000 1.274 76 N HN 0.878 nan 8.380 nan 0.000 0.489 77 N N 3.294 121.990 118.700 -0.006 0.000 3.078 77 N HA -0.264 4.476 4.740 0.000 0.000 0.221 77 N C 0.495 176.023 175.510 0.031 0.000 0.163 77 N CA 2.644 55.702 53.050 0.013 0.000 3.866 77 N CB -1.530 36.966 38.487 0.015 0.000 1.005 77 N HN 0.632 nan 8.380 nan 0.000 0.246 78 G N -0.334 108.483 108.800 0.029 0.000 4.406 78 G HA2 0.275 4.235 3.960 0.000 0.000 0.212 78 G HA3 0.275 4.235 3.960 0.000 0.000 0.212 78 G C -0.243 174.649 174.900 -0.013 0.000 0.941 78 G CA 1.019 46.143 45.100 0.039 0.000 0.821 78 G HN 0.776 nan 8.290 nan 0.000 0.429 79 T N 0.263 114.803 114.554 -0.023 0.000 2.864 79 T HA 0.645 4.995 4.350 0.000 0.000 0.289 79 T C -0.021 174.633 174.700 -0.076 0.000 1.082 79 T CA -0.569 61.504 62.100 -0.044 0.000 1.009 79 T CB 1.115 69.973 68.868 -0.018 0.000 1.234 79 T HN -0.071 nan 8.240 nan 0.000 0.526 80 L N 1.935 123.099 121.223 -0.099 0.000 2.444 80 L HA 0.243 4.583 4.340 0.000 0.000 0.251 80 L C 1.568 178.348 176.870 -0.150 0.000 1.247 80 L CA 0.826 55.579 54.840 -0.146 0.000 0.825 80 L CB -0.036 41.923 42.059 -0.167 0.000 1.129 80 L HN 0.900 nan 8.230 nan 0.000 0.527 81 Q N -1.113 118.534 119.800 -0.254 0.000 2.280 81 Q HA 0.134 4.474 4.340 0.000 0.000 0.228 81 Q C -0.660 175.252 176.000 -0.147 0.000 0.857 81 Q CA 0.119 55.789 55.803 -0.222 0.000 0.939 81 Q CB 0.786 29.365 28.738 -0.266 0.000 1.114 81 Q HN 0.757 nan 8.270 nan 0.000 0.514 82 H N -3.398 115.647 119.070 -0.042 0.000 2.921 82 H HA 0.193 4.749 4.556 0.000 0.000 0.287 82 H C -3.126 172.159 175.328 -0.071 0.000 1.434 82 H CA -1.970 54.057 56.048 -0.035 0.000 1.178 82 H CB 0.439 30.193 29.762 -0.014 0.000 1.836 82 H HN -0.242 nan 8.280 nan 0.000 0.495 83 P HA 0.036 nan 4.420 nan 0.000 0.263 83 P C 0.387 177.728 177.300 0.068 0.000 1.247 83 P CA 0.089 63.209 63.100 0.034 0.000 0.876 83 P CB 0.475 32.286 31.700 0.186 0.000 0.928 84 V N 1.342 121.210 119.914 -0.076 0.000 2.973 84 V HA 0.639 4.759 4.120 0.000 0.000 0.314 84 V C -0.098 175.957 176.094 -0.066 0.000 1.066 84 V CA -0.903 61.396 62.300 -0.003 0.000 1.021 84 V CB 1.717 33.525 31.823 -0.024 0.000 1.076 84 V HN 0.286 nan 8.190 nan 0.000 0.462 85 K N 1.436 121.860 120.400 0.039 0.000 2.565 85 K HA 0.669 4.989 4.320 0.000 0.000 0.249 85 K C -0.269 176.355 176.600 0.040 0.000 0.958 85 K CA -0.011 56.331 56.287 0.092 0.000 0.806 85 K CB 1.798 34.417 32.500 0.197 0.000 1.194 85 K HN 1.248 nan 8.250 nan 0.000 0.434 86 G N 1.659 110.460 108.800 0.001 0.000 2.389 86 G HA2 0.535 4.496 3.960 0.000 0.000 0.328 86 G HA3 0.535 4.496 3.960 0.000 0.000 0.328 86 G C -0.884 174.004 174.900 -0.019 0.000 1.133 86 G CA -0.417 44.672 45.100 -0.018 0.000 0.891 86 G HN 0.415 nan 8.290 nan 0.000 0.485 87 V N 1.290 121.211 119.914 0.011 0.000 6.981 87 V HA 0.654 4.774 4.120 0.000 0.000 0.267 87 V C 0.143 176.295 176.094 0.098 0.000 1.691 87 V CA 0.131 62.447 62.300 0.026 0.000 0.587 87 V CB 0.903 32.746 31.823 0.034 0.000 1.625 87 V HN 1.169 nan 8.190 nan 0.000 0.354 88 H N 1.002 120.051 119.070 -0.033 0.000 4.024 88 H HA -0.123 4.433 4.556 0.000 0.000 0.307 88 H C -0.225 175.079 175.328 -0.039 0.000 0.778 88 H CA 1.067 57.096 56.048 -0.033 0.000 0.888 88 H CB -1.351 28.386 29.762 -0.041 0.000 1.321 88 H HN 1.191 nan 8.280 nan 0.000 0.330 89 T N 2.175 116.683 114.554 -0.077 0.000 0.541 89 T HA -0.152 4.198 4.350 0.000 0.000 0.774 89 T C 1.529 176.240 174.700 0.019 0.000 0.992 89 T CA 1.803 63.902 62.100 -0.000 0.000 4.077 89 T CB -0.733 68.219 68.868 0.140 0.000 2.303 89 T HN 1.246 nan 8.240 nan 0.000 0.398 90 G N 0.680 109.486 108.800 0.011 0.000 2.564 90 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 90 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 90 G C 0.725 175.628 174.900 0.005 0.000 1.120 90 G CA 1.169 46.277 45.100 0.012 0.000 0.752 90 G HN 1.080 nan 8.290 nan 0.000 0.558 91 S N 1.152 116.853 115.700 0.001 0.000 2.414 91 S HA 0.339 4.809 4.470 0.000 0.000 0.290 91 S C 0.405 174.955 174.600 -0.083 0.000 1.160 91 S CA -0.676 57.500 58.200 -0.040 0.000 1.069 91 S CB -0.009 63.169 63.200 -0.036 0.000 1.012 91 S HN 0.307 nan 8.310 nan 0.000 0.510 92 R N 3.475 123.867 120.500 -0.180 0.000 2.474 92 R HA 0.659 4.999 4.340 0.000 0.000 0.295 92 R C -0.953 175.054 176.300 -0.488 0.000 0.980 92 R CA -0.732 55.175 56.100 -0.322 0.000 0.934 92 R CB 1.362 31.404 30.300 -0.430 0.000 1.101 92 R HN 0.402 nan 8.270 nan 0.000 0.469 93 V N 2.801 122.514 119.914 -0.334 0.000 2.971 93 V HA 0.491 4.611 4.120 0.000 0.000 0.309 93 V C -1.334 174.740 176.094 -0.033 0.000 1.130 93 V CA -0.919 61.248 62.300 -0.223 0.000 0.964 93 V CB 2.418 34.159 31.823 -0.137 0.000 1.029 93 V HN 0.736 nan 8.190 nan 0.000 0.427 94 F N 4.603 124.491 119.950 -0.104 0.000 2.612 94 F HA 0.794 5.321 4.527 0.000 0.000 0.332 94 F C -0.755 175.054 175.800 0.015 0.000 1.167 94 F CA -0.487 57.516 58.000 0.006 0.000 0.970 94 F CB 1.578 40.649 39.000 0.117 0.000 1.234 94 F HN 0.470 nan 8.300 nan 0.000 0.453 95 M N 4.954 124.211 119.600 -0.572 0.000 2.478 95 M HA 0.481 4.961 4.480 0.000 0.000 0.327 95 M C -0.967 174.896 176.300 -0.728 0.000 1.187 95 M CA -0.233 54.775 55.300 -0.487 0.000 1.022 95 M CB 1.897 34.342 32.600 -0.259 0.000 1.629 95 M HN 0.715 nan 8.290 nan 0.000 0.461 96 Q N 3.940 123.484 119.800 -0.428 0.000 2.309 96 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 96 Q C -2.708 173.220 176.000 -0.120 0.000 1.040 96 Q CA -1.932 53.702 55.803 -0.283 0.000 0.834 96 Q CB 2.545 31.177 28.738 -0.176 0.000 1.345 96 Q HN 0.283 nan 8.270 nan 0.000 0.414 97 P HA 0.089 nan 4.420 nan 0.000 0.265 97 P C -1.091 176.200 177.300 -0.015 0.000 1.222 97 P CA 0.366 63.437 63.100 -0.049 0.000 0.767 97 P CB 0.990 32.663 31.700 -0.044 0.000 0.801 98 A N 4.173 126.988 122.820 -0.009 0.000 2.247 98 A HA 0.604 4.925 4.320 0.000 0.000 0.313 98 A C 0.495 178.086 177.584 0.013 0.000 1.109 98 A CA -0.446 51.596 52.037 0.010 0.000 0.890 98 A CB 0.219 19.228 19.000 0.014 0.000 1.239 98 A HN 0.602 nan 8.150 nan 0.000 0.506 99 S N -0.197 115.513 115.700 0.017 0.000 2.593 99 S HA 0.209 4.679 4.470 0.000 0.000 0.269 99 S C -0.025 174.586 174.600 0.018 0.000 1.334 99 S CA -0.336 57.873 58.200 0.015 0.000 1.015 99 S CB 0.574 63.783 63.200 0.014 0.000 0.912 99 S HN 0.533 nan 8.310 nan 0.000 0.541 100 E N 1.211 121.420 120.200 0.015 0.000 2.322 100 E HA 0.157 4.507 4.350 0.000 0.000 0.195 100 E C 0.867 177.469 176.600 0.002 0.000 1.198 100 E CA 0.249 56.658 56.400 0.015 0.000 1.132 100 E CB -0.425 29.282 29.700 0.011 0.000 1.213 100 E HN 0.874 nan 8.360 nan 0.000 0.450 101 G N -0.545 108.258 108.800 0.006 0.000 4.956 101 G HA2 0.048 4.008 3.960 0.000 0.000 0.263 101 G HA3 0.048 4.008 3.960 0.000 0.000 0.263 101 G C 0.786 175.689 174.900 0.005 0.000 0.958 101 G CA -0.169 44.931 45.100 -0.000 0.000 0.749 101 G HN 0.110 nan 8.290 nan 0.000 0.356 102 T N -0.179 114.382 114.554 0.012 0.000 3.499 102 T HA 0.621 4.971 4.350 0.000 0.000 0.227 102 T C 0.933 175.644 174.700 0.019 0.000 0.946 102 T CA 0.883 62.992 62.100 0.016 0.000 1.368 102 T CB 0.683 69.563 68.868 0.020 0.000 1.227 102 T HN 1.366 nan 8.240 nan 0.000 0.398 103 G N 0.813 109.631 108.800 0.030 0.000 2.335 103 G HA2 0.154 4.114 3.960 0.000 0.000 0.592 103 G HA3 0.154 4.114 3.960 0.000 0.000 0.592 103 G C -1.169 173.755 174.900 0.040 0.000 1.442 103 G CA -0.919 44.205 45.100 0.039 0.000 0.976 103 G HN 0.420 nan 8.290 nan 0.000 0.652 104 I N 1.976 122.575 120.570 0.049 0.000 2.573 104 I HA 0.199 4.369 4.170 0.000 0.000 0.295 104 I C 0.312 176.440 176.117 0.018 0.000 1.141 104 I CA -0.015 61.301 61.300 0.026 0.000 1.364 104 I CB -0.909 37.105 38.000 0.023 0.000 1.447 104 I HN 0.346 nan 8.210 nan 0.000 0.571 105 I N 8.433 129.013 120.570 0.016 0.000 2.276 105 I HA 0.315 4.485 4.170 0.000 0.000 0.290 105 I C 0.318 176.444 176.117 0.016 0.000 1.109 105 I CA -0.162 61.149 61.300 0.019 0.000 1.229 105 I CB 0.340 38.356 38.000 0.026 0.000 1.452 105 I HN 0.622 nan 8.210 nan 0.000 0.497 106 A N 4.142 126.968 122.820 0.010 0.000 2.515 106 A HA 0.827 5.147 4.320 0.000 0.000 0.296 106 A C 0.527 178.114 177.584 0.006 0.000 1.094 106 A CA -0.273 51.767 52.037 0.004 0.000 0.718 106 A CB 1.131 20.123 19.000 -0.013 0.000 1.307 106 A HN 0.608 nan 8.150 nan 0.000 0.408 107 G N 0.425 109.228 108.800 0.005 0.000 2.713 107 G HA2 0.331 4.291 3.960 0.000 0.000 0.170 107 G HA3 0.331 4.291 3.960 0.000 0.000 0.170 107 G C 1.032 175.931 174.900 -0.002 0.000 1.724 107 G CA 1.164 46.267 45.100 0.005 0.000 0.892 107 G HN 1.324 nan 8.290 nan 0.000 0.376 108 G N -0.366 108.429 108.800 -0.009 0.000 2.549 108 G HA2 0.330 4.290 3.960 0.000 0.000 0.219 108 G HA3 0.330 4.290 3.960 0.000 0.000 0.219 108 G C 1.980 176.867 174.900 -0.021 0.000 1.677 108 G CA 1.430 46.523 45.100 -0.011 0.000 0.929 108 G HN 0.825 nan 8.290 nan 0.000 0.549 109 A N 0.254 123.053 122.820 -0.034 0.000 1.908 109 A HA -0.069 4.251 4.320 0.000 0.000 0.218 109 A C 2.461 180.008 177.584 -0.062 0.000 1.181 109 A CA 2.120 54.126 52.037 -0.052 0.000 0.627 109 A CB -0.571 18.381 19.000 -0.080 0.000 0.818 109 A HN 0.406 nan 8.150 nan 0.000 0.445 110 M N -1.378 118.183 119.600 -0.065 0.000 2.337 110 M HA -0.217 4.263 4.480 0.000 0.000 0.261 110 M C 2.217 178.487 176.300 -0.051 0.000 1.067 110 M CA 1.939 57.199 55.300 -0.067 0.000 1.074 110 M CB -0.259 32.307 32.600 -0.057 0.000 1.395 110 M HN 0.540 nan 8.290 nan 0.000 0.431 111 R N 0.790 121.269 120.500 -0.035 0.000 2.066 111 R HA 0.058 4.398 4.340 0.000 0.000 0.224 111 R C 2.026 178.313 176.300 -0.023 0.000 1.122 111 R CA 1.755 57.841 56.100 -0.023 0.000 0.974 111 R CB -0.767 29.527 30.300 -0.010 0.000 0.871 111 R HN 0.205 nan 8.270 nan 0.000 0.435 112 A N 0.760 123.567 122.820 -0.022 0.000 1.986 112 A HA -0.136 4.184 4.320 0.000 0.000 0.220 112 A C 2.192 179.763 177.584 -0.021 0.000 1.171 112 A CA 2.011 54.039 52.037 -0.014 0.000 0.640 112 A CB -0.885 18.110 19.000 -0.008 0.000 0.811 112 A HN 0.341 nan 8.150 nan 0.000 0.451 113 V N -2.226 117.664 119.914 -0.040 0.000 2.300 113 V HA -0.090 4.030 4.120 0.000 0.000 0.241 113 V C 2.260 178.321 176.094 -0.055 0.000 1.034 113 V CA 1.310 63.582 62.300 -0.047 0.000 1.021 113 V CB -1.336 30.444 31.823 -0.071 0.000 0.662 113 V HN 0.415 nan 8.190 nan 0.000 0.458 114 L N 0.548 121.732 121.223 -0.066 0.000 2.137 114 L HA -0.234 4.106 4.340 0.000 0.000 0.213 114 L C 2.824 179.638 176.870 -0.093 0.000 1.085 114 L CA 2.503 57.293 54.840 -0.085 0.000 0.760 114 L CB -0.904 41.108 42.059 -0.078 0.000 0.893 114 L HN 0.573 nan 8.230 nan 0.000 0.434 115 E N 0.726 120.893 120.200 -0.054 0.000 2.031 115 E HA -0.194 4.156 4.350 0.000 0.000 0.193 115 E C 2.164 178.741 176.600 -0.039 0.000 0.994 115 E CA 1.940 58.320 56.400 -0.033 0.000 0.800 115 E CB 0.080 29.780 29.700 -0.000 0.000 0.752 115 E HN 0.424 nan 8.360 nan 0.000 0.447 116 V N -1.482 118.413 119.914 -0.032 0.000 2.871 116 V HA 0.160 4.280 4.120 0.000 0.000 0.256 116 V C 1.910 177.978 176.094 -0.044 0.000 1.082 116 V CA 1.198 63.484 62.300 -0.023 0.000 1.105 116 V CB -0.282 31.536 31.823 -0.008 0.000 0.713 116 V HN 0.286 nan 8.190 nan 0.000 0.473 117 A N 0.531 123.310 122.820 -0.069 0.000 2.310 117 A HA 0.492 4.812 4.320 0.000 0.000 0.230 117 A C 1.915 179.420 177.584 -0.132 0.000 1.294 117 A CA 0.655 52.642 52.037 -0.083 0.000 0.898 117 A CB -1.433 17.518 19.000 -0.082 0.000 0.917 117 A HN 1.726 nan 8.150 nan 0.000 0.491 118 G N -1.244 107.456 108.800 -0.166 0.000 2.225 118 G HA2 -0.205 3.755 3.960 0.000 0.000 0.267 118 G HA3 -0.205 3.755 3.960 0.000 0.000 0.267 118 G C 0.052 174.602 174.900 -0.584 0.000 1.024 118 G CA 0.427 45.357 45.100 -0.284 0.000 0.784 118 G HN 0.954 nan 8.290 nan 0.000 0.507 119 V N 1.031 120.650 119.914 -0.492 0.000 2.313 119 V HA 0.577 4.697 4.120 0.000 0.000 0.278 119 V C 0.299 176.169 176.094 -0.372 0.000 1.017 119 V CA -0.239 61.808 62.300 -0.421 0.000 0.823 119 V CB 1.055 32.758 31.823 -0.200 0.000 1.010 119 V HN 0.552 nan 8.190 nan 0.000 0.443 120 H N 1.424 120.481 119.070 -0.022 0.000 2.637 120 H HA 0.489 5.045 4.556 0.000 0.000 0.245 120 H C -0.129 175.189 175.328 -0.016 0.000 1.190 120 H CA -0.950 55.088 56.048 -0.017 0.000 0.934 120 H CB -0.164 29.591 29.762 -0.013 0.000 1.950 120 H HN 0.481 nan 8.280 nan 0.000 0.614 121 N N 1.223 119.994 118.700 0.118 0.000 2.732 121 N HA 0.251 4.991 4.740 0.000 0.000 0.230 121 N C -1.189 174.334 175.510 0.022 0.000 1.487 121 N CA 0.071 53.165 53.050 0.073 0.000 0.765 121 N CB 2.406 40.948 38.487 0.090 0.000 1.384 121 N HN 0.240 nan 8.380 nan 0.000 0.530 122 V N -1.907 118.011 119.914 0.005 0.000 3.188 122 V HA 0.716 4.836 4.120 0.000 0.000 0.305 122 V C -0.993 175.097 176.094 -0.008 0.000 1.232 122 V CA -0.894 61.395 62.300 -0.019 0.000 1.043 122 V CB 2.833 34.624 31.823 -0.053 0.000 1.068 122 V HN 0.047 nan 8.190 nan 0.000 0.439 123 L N 2.249 123.465 121.223 -0.011 0.000 2.362 123 L HA 1.016 5.356 4.340 0.000 0.000 0.275 123 L C -0.040 176.840 176.870 0.017 0.000 0.998 123 L CA -0.540 54.314 54.840 0.022 0.000 0.820 123 L CB 1.717 43.809 42.059 0.055 0.000 1.270 123 L HN 1.191 nan 8.230 nan 0.000 0.415 124 A N 3.069 125.920 122.820 0.052 0.000 2.594 124 A HA 0.682 5.002 4.320 0.000 0.000 0.296 124 A C -1.582 176.078 177.584 0.126 0.000 1.061 124 A CA -0.832 51.254 52.037 0.082 0.000 0.689 124 A CB 1.904 20.890 19.000 -0.023 0.000 1.280 124 A HN 0.708 nan 8.150 nan 0.000 0.406 125 K N 0.498 121.027 120.400 0.215 0.000 2.324 125 K HA 0.831 5.151 4.320 0.000 0.000 0.253 125 K C -0.418 176.259 176.600 0.128 0.000 0.932 125 K CA -0.306 56.092 56.287 0.184 0.000 0.799 125 K CB 2.420 35.068 32.500 0.247 0.000 1.154 125 K HN 1.152 nan 8.250 nan 0.000 0.425 126 A N 3.530 126.384 122.820 0.057 0.000 2.838 126 A HA 0.318 4.638 4.320 0.000 0.000 0.337 126 A C -1.096 176.475 177.584 -0.023 0.000 1.383 126 A CA -0.807 51.199 52.037 -0.052 0.000 0.985 126 A CB -0.660 18.310 19.000 -0.051 0.000 1.157 126 A HN 0.716 nan 8.150 nan 0.000 0.497 127 Y N -0.183 120.135 120.300 0.030 0.000 2.320 127 Y HA 0.650 5.200 4.550 0.000 0.000 0.324 127 Y C 0.663 176.571 175.900 0.013 0.000 1.190 127 Y CA -0.807 57.302 58.100 0.015 0.000 1.215 127 Y CB 0.816 39.280 38.460 0.007 0.000 1.221 127 Y HN 1.275 nan 8.280 nan 0.000 0.486 128 G N 1.594 110.498 108.800 0.174 0.000 3.439 128 G HA2 0.060 4.020 3.960 0.000 0.000 0.684 128 G HA3 0.060 4.020 3.960 0.000 0.000 0.684 128 G C -0.141 174.772 174.900 0.020 0.000 1.005 128 G CA -0.304 44.857 45.100 0.101 0.000 0.837 128 G HN 1.925 nan 8.290 nan 0.000 0.470 129 S N 0.942 116.657 115.700 0.026 0.000 3.255 129 S HA -0.185 4.285 4.470 0.000 0.000 0.358 129 S C 1.116 175.710 174.600 -0.011 0.000 0.915 129 S CA 1.624 59.828 58.200 0.008 0.000 1.335 129 S CB -1.089 62.115 63.200 0.007 0.000 0.938 129 S HN 2.043 nan 8.310 nan 0.000 0.550 130 T N 3.867 118.417 114.554 -0.007 0.000 4.475 130 T HA 0.125 4.475 4.350 0.000 0.000 0.254 130 T C 0.207 174.892 174.700 -0.025 0.000 1.160 130 T CA 0.068 62.155 62.100 -0.021 0.000 1.091 130 T CB -0.783 68.081 68.868 -0.007 0.000 1.377 130 T HN 0.680 nan 8.240 nan 0.000 1.057 131 N N 3.072 121.751 118.700 -0.034 0.000 2.419 131 N HA 0.223 4.963 4.740 0.000 0.000 0.264 131 N C -1.010 174.463 175.510 -0.062 0.000 1.031 131 N CA -2.299 50.729 53.050 -0.037 0.000 0.951 131 N CB 1.419 39.888 38.487 -0.029 0.000 1.101 131 N HN -0.004 nan 8.380 nan 0.000 0.488 132 P HA -0.216 nan 4.420 nan 0.000 0.217 132 P C 1.355 178.588 177.300 -0.112 0.000 1.148 132 P CA 1.259 64.318 63.100 -0.069 0.000 0.834 132 P CB 0.400 32.081 31.700 -0.032 0.000 0.783 133 I N -0.627 119.876 120.570 -0.113 0.000 2.439 133 I HA -0.139 4.031 4.170 0.000 0.000 0.251 133 I C 1.821 177.815 176.117 -0.205 0.000 1.139 133 I CA 1.151 62.353 61.300 -0.163 0.000 1.438 133 I CB -0.156 37.743 38.000 -0.168 0.000 1.085 133 I HN -0.051 nan 8.210 nan 0.000 0.427 134 N N -0.781 117.822 118.700 -0.163 0.000 2.294 134 N HA 0.043 4.783 4.740 0.000 0.000 0.186 134 N C 1.711 177.088 175.510 -0.221 0.000 1.107 134 N CA 0.412 53.351 53.050 -0.186 0.000 0.884 134 N CB 0.693 39.159 38.487 -0.035 0.000 1.030 134 N HN 0.107 nan 8.380 nan 0.000 0.482 135 V N 1.840 121.642 119.914 -0.185 0.000 2.255 135 V HA -0.218 3.902 4.120 0.000 0.000 0.247 135 V C 2.627 178.582 176.094 -0.232 0.000 1.051 135 V CA 1.897 64.094 62.300 -0.170 0.000 1.018 135 V CB -0.689 31.059 31.823 -0.125 0.000 0.641 135 V HN 0.170 nan 8.190 nan 0.000 0.445 136 V N -0.292 119.440 119.914 -0.303 0.000 2.295 136 V HA -0.267 3.853 4.120 0.000 0.000 0.246 136 V C 2.492 178.299 176.094 -0.478 0.000 1.049 136 V CA 2.361 64.436 62.300 -0.373 0.000 1.024 136 V CB -1.087 30.459 31.823 -0.462 0.000 0.648 136 V HN 0.448 nan 8.190 nan 0.000 0.447 137 R N 1.851 121.955 120.500 -0.660 0.000 2.113 137 R HA -0.142 4.198 4.340 0.000 0.000 0.244 137 R C 2.233 178.265 176.300 -0.447 0.000 1.142 137 R CA 2.334 58.035 56.100 -0.664 0.000 0.953 137 R CB -1.252 28.580 30.300 -0.781 0.000 0.860 137 R HN 0.610 nan 8.270 nan 0.000 0.438 138 A N -1.125 121.487 122.820 -0.347 0.000 1.898 138 A HA -0.119 4.202 4.320 0.000 0.000 0.216 138 A C 2.257 179.748 177.584 -0.155 0.000 1.181 138 A CA 1.997 53.922 52.037 -0.187 0.000 0.620 138 A CB -0.964 17.957 19.000 -0.133 0.000 0.819 138 A HN 0.491 nan 8.150 nan 0.000 0.442 139 T N 0.234 114.680 114.554 -0.179 0.000 2.737 139 T HA -0.062 4.288 4.350 0.000 0.000 0.265 139 T C 1.825 176.447 174.700 -0.131 0.000 1.038 139 T CA 1.465 63.479 62.100 -0.145 0.000 1.144 139 T CB -0.347 68.433 68.868 -0.147 0.000 0.866 139 T HN 0.403 nan 8.240 nan 0.000 0.434 140 I N 1.023 121.498 120.570 -0.158 0.000 2.163 140 I HA -0.152 4.019 4.170 0.000 0.000 0.240 140 I C 2.021 178.091 176.117 -0.079 0.000 1.081 140 I CA 1.486 62.717 61.300 -0.115 0.000 1.353 140 I CB -0.400 37.526 38.000 -0.122 0.000 1.054 140 I HN 0.174 nan 8.210 nan 0.000 0.407 141 D N 0.383 120.731 120.400 -0.087 0.000 2.384 141 D HA -0.105 4.535 4.640 0.000 0.000 0.222 141 D C 1.718 178.006 176.300 -0.021 0.000 0.976 141 D CA 1.017 54.996 54.000 -0.035 0.000 0.915 141 D CB 0.017 40.809 40.800 -0.014 0.000 0.896 141 D HN 0.427 nan 8.370 nan 0.000 0.523 142 G N -0.629 108.146 108.800 -0.042 0.000 2.944 142 G HA2 0.007 3.967 3.960 0.000 0.000 0.223 142 G HA3 0.007 3.967 3.960 0.000 0.000 0.223 142 G C 0.898 175.773 174.900 -0.040 0.000 1.071 142 G CA -0.258 44.825 45.100 -0.030 0.000 0.806 142 G HN 0.174 nan 8.290 nan 0.000 0.538 143 L N 1.267 122.456 121.223 -0.057 0.000 2.645 143 L HA 0.359 4.699 4.340 0.000 0.000 0.234 143 L C 1.543 178.381 176.870 -0.053 0.000 1.165 143 L CA 0.627 55.426 54.840 -0.068 0.000 0.944 143 L CB 0.073 42.083 42.059 -0.081 0.000 1.149 143 L HN 0.303 nan 8.230 nan 0.000 0.446 144 E N -2.297 117.885 120.200 -0.031 0.000 2.633 144 E HA 0.007 4.357 4.350 0.000 0.000 0.222 144 E C 0.564 177.167 176.600 0.005 0.000 0.899 144 E CA 0.079 56.468 56.400 -0.018 0.000 1.292 144 E CB -0.343 29.350 29.700 -0.012 0.000 1.257 144 E HN 0.341 nan 8.360 nan 0.000 0.626 145 N N 1.840 120.551 118.700 0.019 0.000 2.443 145 N HA -0.061 4.679 4.740 0.000 0.000 0.184 145 N C 1.588 177.150 175.510 0.087 0.000 1.037 145 N CA 1.136 54.212 53.050 0.044 0.000 0.896 145 N CB -0.291 38.223 38.487 0.045 0.000 0.959 145 N HN 0.449 nan 8.380 nan 0.000 0.442 146 M N 1.402 121.063 119.600 0.102 0.000 1.703 146 M HA 0.121 4.601 4.480 0.000 0.000 0.141 146 M C -0.336 176.028 176.300 0.106 0.000 1.136 146 M CA 0.328 55.743 55.300 0.190 0.000 0.771 146 M CB -0.823 31.703 32.600 -0.124 0.000 0.942 146 M HN 0.104 nan 8.290 nan 0.000 0.416 147 N N -1.741 117.006 118.700 0.078 0.000 3.452 147 N HA 0.321 5.061 4.740 0.000 0.000 0.231 147 N C -1.393 174.127 175.510 0.018 0.000 1.264 147 N CA -0.259 52.819 53.050 0.048 0.000 0.928 147 N CB 0.070 38.603 38.487 0.077 0.000 1.547 147 N HN 0.891 nan 8.380 nan 0.000 0.509 148 S N -0.185 115.516 115.700 0.001 0.000 2.580 148 S HA 0.295 4.765 4.470 0.000 0.000 0.266 148 S C -1.400 173.210 174.600 0.016 0.000 1.354 148 S CA -0.467 57.729 58.200 -0.006 0.000 1.008 148 S CB 0.708 63.904 63.200 -0.007 0.000 0.898 148 S HN 0.641 nan 8.310 nan 0.000 0.555 149 P HA -0.153 nan 4.420 nan 0.000 0.217 149 P C 1.313 178.624 177.300 0.019 0.000 1.151 149 P CA 1.299 64.413 63.100 0.023 0.000 0.828 149 P CB -0.074 31.635 31.700 0.016 0.000 0.788 150 E N -0.477 119.730 120.200 0.012 0.000 2.208 150 E HA -0.108 4.242 4.350 0.000 0.000 0.193 150 E C 2.053 178.661 176.600 0.013 0.000 0.988 150 E CA 0.639 57.046 56.400 0.011 0.000 0.828 150 E CB -1.067 28.637 29.700 0.007 0.000 0.763 150 E HN 0.156 nan 8.360 nan 0.000 0.478 151 M N 1.225 120.834 119.600 0.015 0.000 2.082 151 M HA -0.145 4.335 4.480 0.000 0.000 0.258 151 M C 2.363 178.675 176.300 0.020 0.000 1.069 151 M CA 1.303 56.613 55.300 0.017 0.000 1.102 151 M CB -0.358 32.254 32.600 0.021 0.000 1.336 151 M HN 0.049 nan 8.290 nan 0.000 0.404 152 V N 0.156 120.085 119.914 0.025 0.000 2.261 152 V HA -0.236 3.884 4.120 0.000 0.000 0.246 152 V C 2.624 178.728 176.094 0.016 0.000 1.047 152 V CA 1.841 64.155 62.300 0.024 0.000 1.015 152 V CB -1.635 30.206 31.823 0.030 0.000 0.642 152 V HN 0.552 nan 8.190 nan 0.000 0.446 153 A N 0.115 122.944 122.820 0.016 0.000 1.948 153 A HA -0.193 4.127 4.320 0.000 0.000 0.220 153 A C 2.385 179.975 177.584 0.010 0.000 1.177 153 A CA 2.417 54.461 52.037 0.012 0.000 0.636 153 A CB -0.792 18.215 19.000 0.011 0.000 0.815 153 A HN 0.608 nan 8.150 nan 0.000 0.449 154 A N 0.263 123.089 122.820 0.010 0.000 1.824 154 A HA -0.158 4.162 4.320 0.000 0.000 0.215 154 A C 2.045 179.634 177.584 0.008 0.000 1.209 154 A CA 1.939 53.981 52.037 0.008 0.000 0.614 154 A CB -0.701 18.305 19.000 0.009 0.000 0.852 154 A HN 0.535 nan 8.150 nan 0.000 0.447 155 K N -0.235 120.170 120.400 0.009 0.000 2.015 155 K HA -0.143 4.177 4.320 0.000 0.000 0.216 155 K C 0.583 177.187 176.600 0.007 0.000 1.052 155 K CA 1.134 57.426 56.287 0.008 0.000 0.937 155 K CB -0.427 32.079 32.500 0.010 0.000 0.719 155 K HN 0.191 nan 8.250 nan 0.000 0.446 156 R N 0.900 121.405 120.500 0.008 0.000 2.500 156 R HA -0.087 4.253 4.340 0.000 0.000 0.281 156 R C 1.324 177.627 176.300 0.006 0.000 0.953 156 R CA 1.332 57.436 56.100 0.007 0.000 1.108 156 R CB -0.575 29.729 30.300 0.007 0.000 0.901 156 R HN 0.727 nan 8.270 nan 0.000 0.410 157 G N 1.678 110.481 108.800 0.005 0.000 5.259 157 G HA2 -0.341 3.619 3.960 0.000 0.000 0.288 157 G HA3 -0.341 3.619 3.960 0.000 0.000 0.288 157 G C -0.051 174.851 174.900 0.004 0.000 1.534 157 G CA 0.582 45.685 45.100 0.004 0.000 1.031 157 G HN 0.740 nan 8.290 nan 0.000 0.724 158 K N 0.000 120.403 120.400 0.004 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.289 56.287 0.004 0.000 0.838 158 K CB 0.000 32.503 32.500 0.004 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543