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 3i21_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 0.000 176.603 176.600 0.006 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 2.871 124.097 121.223 0.005 0.000 2.422 10 L HA 0.338 4.678 4.340 0.000 0.000 0.256 10 L C -0.301 176.573 176.870 0.007 0.000 1.202 10 L CA 0.220 55.063 54.840 0.004 0.000 1.119 10 L CB 0.301 42.361 42.059 0.002 0.000 1.383 10 L HN 0.030 nan 8.230 nan 0.000 0.411 11 Q N 3.070 122.876 119.800 0.010 0.000 2.613 11 Q HA 0.026 4.366 4.340 0.000 0.000 0.228 11 Q C -0.345 175.663 176.000 0.014 0.000 1.318 11 Q CA 0.268 56.079 55.803 0.013 0.000 0.907 11 Q CB 0.040 28.786 28.738 0.014 0.000 1.593 11 Q HN 0.538 nan 8.270 nan 0.000 0.559 12 E N 2.316 122.523 120.200 0.012 0.000 2.073 12 E HA 0.186 4.536 4.350 0.000 0.000 0.269 12 E C -0.875 175.732 176.600 0.012 0.000 0.917 12 E CA -0.458 55.949 56.400 0.012 0.000 0.757 12 E CB 0.611 30.314 29.700 0.006 0.000 1.111 12 E HN -0.077 nan 8.360 nan 0.000 0.410 13 K N 4.536 124.945 120.400 0.017 0.000 2.601 13 K HA 0.265 4.586 4.320 0.000 0.000 0.249 13 K C -0.770 175.839 176.600 0.015 0.000 0.966 13 K CA -0.820 55.475 56.287 0.013 0.000 0.827 13 K CB 1.340 33.846 32.500 0.011 0.000 1.178 13 K HN 0.560 nan 8.250 nan 0.000 0.437 14 L N 3.497 124.725 121.223 0.008 0.000 2.444 14 L HA 0.229 4.570 4.340 0.000 0.000 0.251 14 L C 0.858 177.731 176.870 0.005 0.000 1.247 14 L CA 0.976 55.821 54.840 0.007 0.000 0.825 14 L CB 0.320 42.377 42.059 -0.003 0.000 1.129 14 L HN 0.806 nan 8.230 nan 0.000 0.527 15 I N -0.849 119.723 120.570 0.003 0.000 4.505 15 I HA 0.400 4.570 4.170 0.000 0.000 0.294 15 I C -0.092 176.026 176.117 0.001 0.000 1.144 15 I CA 0.316 61.615 61.300 -0.002 0.000 1.325 15 I CB 0.491 38.484 38.000 -0.011 0.000 1.663 15 I HN 0.609 nan 8.210 nan 0.000 0.454 16 A N 0.881 123.706 122.820 0.007 0.000 2.599 16 A HA 0.702 5.022 4.320 0.000 0.000 0.294 16 A C -1.916 175.674 177.584 0.011 0.000 1.055 16 A CA -0.379 51.666 52.037 0.014 0.000 0.683 16 A CB 2.136 21.151 19.000 0.025 0.000 1.278 16 A HN -0.040 nan 8.150 nan 0.000 0.412 17 V N 2.825 122.749 119.914 0.017 0.000 2.851 17 V HA 0.828 4.948 4.120 0.000 0.000 0.307 17 V C -1.750 174.382 176.094 0.064 0.000 1.129 17 V CA -0.343 61.970 62.300 0.021 0.000 0.932 17 V CB 2.058 33.880 31.823 -0.001 0.000 1.024 17 V HN 1.554 nan 8.190 nan 0.000 0.426 18 N N 4.722 123.481 118.700 0.098 0.000 2.902 18 N HA 0.492 5.232 4.740 0.000 0.000 0.268 18 N C -1.407 174.212 175.510 0.181 0.000 1.450 18 N CA -0.979 52.149 53.050 0.129 0.000 0.819 18 N CB 2.156 40.698 38.487 0.092 0.000 1.540 18 N HN 0.754 nan 8.380 nan 0.000 0.545 19 R N 1.096 121.671 120.500 0.126 0.000 2.371 19 R HA 0.427 4.767 4.340 0.000 0.000 0.312 19 R C -0.207 176.052 176.300 -0.068 0.000 0.980 19 R CA -0.585 55.514 56.100 -0.003 0.000 0.867 19 R CB 0.537 30.820 30.300 -0.028 0.000 1.163 19 R HN 0.548 nan 8.270 nan 0.000 0.492 20 V N 0.567 120.431 119.914 -0.083 0.000 3.561 20 V HA 0.682 4.802 4.120 0.000 0.000 0.290 20 V C -0.042 175.982 176.094 -0.117 0.000 1.052 20 V CA -0.461 61.802 62.300 -0.062 0.000 0.973 20 V CB 1.552 33.371 31.823 -0.007 0.000 1.243 20 V HN 0.665 nan 8.190 nan 0.000 0.432 21 S N -0.530 115.117 115.700 -0.088 0.000 2.740 21 S HA 0.727 5.197 4.470 0.000 0.000 0.300 21 S C -0.928 173.623 174.600 -0.081 0.000 1.147 21 S CA -0.737 57.395 58.200 -0.115 0.000 0.871 21 S CB 1.747 64.879 63.200 -0.115 0.000 1.173 21 S HN 1.141 nan 8.310 nan 0.000 0.510 22 K N 1.808 122.152 120.400 -0.094 0.000 2.664 22 K HA 0.246 4.567 4.320 0.000 0.000 0.298 22 K C -1.646 174.911 176.600 -0.071 0.000 1.152 22 K CA -0.238 56.012 56.287 -0.062 0.000 1.038 22 K CB 0.890 33.367 32.500 -0.039 0.000 1.342 22 K HN 0.650 nan 8.250 nan 0.000 0.496 23 T N 3.382 117.899 114.554 -0.061 0.000 2.761 23 T HA 0.291 4.641 4.350 0.000 0.000 0.296 23 T C 0.545 175.219 174.700 -0.043 0.000 0.934 23 T CA -0.436 61.627 62.100 -0.062 0.000 1.091 23 T CB 0.788 69.623 68.868 -0.055 0.000 0.896 23 T HN 0.428 nan 8.240 nan 0.000 0.515 24 V N 2.187 122.076 119.914 -0.042 0.000 3.707 24 V HA 0.596 4.716 4.120 0.000 0.000 0.293 24 V C 1.330 177.410 176.094 -0.023 0.000 1.307 24 V CA -0.739 61.545 62.300 -0.026 0.000 0.971 24 V CB 1.132 32.944 31.823 -0.018 0.000 1.263 24 V HN 0.728 nan 8.190 nan 0.000 0.473 25 K N -0.207 120.185 120.400 -0.014 0.000 2.361 25 K HA 0.336 4.656 4.320 0.000 0.000 0.196 25 K C 1.490 178.084 176.600 -0.011 0.000 1.039 25 K CA 1.249 57.529 56.287 -0.011 0.000 1.001 25 K CB -0.183 32.314 32.500 -0.006 0.000 0.795 25 K HN 0.817 nan 8.250 nan 0.000 0.495 26 G N 0.044 108.838 108.800 -0.010 0.000 2.838 26 G HA2 0.428 4.388 3.960 0.000 0.000 0.210 26 G HA3 0.428 4.388 3.960 0.000 0.000 0.210 26 G C 0.547 175.437 174.900 -0.017 0.000 1.153 26 G CA 0.196 45.292 45.100 -0.006 0.000 0.778 26 G HN 0.611 nan 8.290 nan 0.000 0.539 27 G N -0.407 108.372 108.800 -0.034 0.000 2.350 27 G HA2 0.153 4.113 3.960 0.000 0.000 0.085 27 G HA3 0.153 4.113 3.960 0.000 0.000 0.085 27 G C -0.693 174.153 174.900 -0.091 0.000 1.159 27 G CA -0.176 44.889 45.100 -0.057 0.000 1.146 27 G HN 0.429 nan 8.290 nan 0.000 0.449 28 R N -0.232 120.176 120.500 -0.153 0.000 2.797 28 R HA 0.845 5.185 4.340 0.000 0.000 0.251 28 R C 0.068 176.191 176.300 -0.294 0.000 1.107 28 R CA -0.590 55.376 56.100 -0.222 0.000 1.084 28 R CB 1.538 31.668 30.300 -0.284 0.000 1.205 28 R HN 0.566 nan 8.270 nan 0.000 0.515 29 I N -0.908 119.477 120.570 -0.309 0.000 4.971 29 I HA 0.361 4.531 4.170 0.000 0.000 0.181 29 I C -0.262 175.483 176.117 -0.620 0.000 1.364 29 I CA -0.339 60.807 61.300 -0.258 0.000 1.525 29 I CB 0.694 38.658 38.000 -0.060 0.000 1.501 29 I HN 0.690 nan 8.210 nan 0.000 0.555 30 F N -0.327 119.552 119.950 -0.118 0.000 1.892 30 F HA 0.209 4.736 4.527 0.000 0.000 0.225 30 F C 0.135 175.694 175.800 -0.402 0.000 1.263 30 F CA 0.609 58.468 58.000 -0.236 0.000 1.272 30 F CB -0.609 38.294 39.000 -0.162 0.000 1.967 30 F HN 0.395 nan 8.300 nan 0.000 0.150 31 S N 0.891 116.508 115.700 -0.138 0.000 3.392 31 S HA -0.172 4.298 4.470 0.000 0.000 0.856 31 S C -0.959 173.358 174.600 -0.472 0.000 1.165 31 S CA -0.282 57.827 58.200 -0.153 0.000 0.983 31 S CB -1.966 61.216 63.200 -0.031 0.000 0.672 31 S HN 0.357 nan 8.310 nan 0.000 0.271 32 F N 0.292 120.271 119.950 0.049 0.000 2.664 32 F HA 0.879 5.406 4.527 0.000 0.000 0.329 32 F C 0.753 176.546 175.800 -0.011 0.000 1.090 32 F CA -0.279 57.736 58.000 0.024 0.000 0.978 32 F CB 2.304 41.312 39.000 0.012 0.000 1.378 32 F HN 0.913 nan 8.300 nan 0.000 0.495 33 T N 0.567 115.221 114.554 0.166 0.000 3.071 33 T HA 0.762 5.112 4.350 0.000 0.000 0.311 33 T C -1.468 173.158 174.700 -0.123 0.000 1.042 33 T CA -0.383 61.698 62.100 -0.032 0.000 1.028 33 T CB 0.869 69.735 68.868 -0.003 0.000 1.068 33 T HN 0.936 nan 8.240 nan 0.000 0.451 34 A N 4.959 127.623 122.820 -0.260 0.000 2.337 34 A HA 0.904 5.224 4.320 0.000 0.000 0.331 34 A C -1.190 176.229 177.584 -0.276 0.000 1.137 34 A CA -0.802 51.118 52.037 -0.195 0.000 0.807 34 A CB 1.300 20.228 19.000 -0.119 0.000 1.250 34 A HN 0.815 nan 8.150 nan 0.000 0.468 35 L N 1.450 122.613 121.223 -0.100 0.000 2.401 35 L HA 0.813 5.153 4.340 0.000 0.000 0.266 35 L C -0.392 176.502 176.870 0.040 0.000 0.991 35 L CA -0.087 54.756 54.840 0.005 0.000 0.818 35 L CB 2.331 44.429 42.059 0.064 0.000 1.321 35 L HN 1.138 nan 8.230 nan 0.000 0.413 36 T N 0.539 115.159 114.554 0.110 0.000 2.792 36 T HA 0.738 5.088 4.350 0.000 0.000 0.303 36 T C -1.161 173.632 174.700 0.155 0.000 1.310 36 T CA -0.635 61.522 62.100 0.095 0.000 1.007 36 T CB 2.103 71.009 68.868 0.064 0.000 1.335 36 T HN 0.254 nan 8.240 nan 0.000 0.504 37 V N 0.918 120.894 119.914 0.103 0.000 2.841 37 V HA 0.728 4.849 4.120 0.000 0.000 0.310 37 V C -0.059 176.079 176.094 0.073 0.000 1.090 37 V CA -0.674 61.698 62.300 0.119 0.000 0.930 37 V CB 1.775 33.642 31.823 0.075 0.000 1.014 37 V HN 1.037 nan 8.190 nan 0.000 0.425 38 V N 1.397 121.355 119.914 0.073 0.000 4.247 38 V HA 1.087 5.207 4.120 0.000 0.000 0.284 38 V C 0.679 176.791 176.094 0.031 0.000 1.349 38 V CA 0.177 62.500 62.300 0.038 0.000 0.885 38 V CB 1.254 33.091 31.823 0.024 0.000 1.296 38 V HN 1.418 nan 8.190 nan 0.000 0.458 39 G N 0.414 109.225 108.800 0.017 0.000 2.353 39 G HA2 0.277 4.238 3.960 0.000 0.000 0.424 39 G HA3 0.277 4.238 3.960 0.000 0.000 0.424 39 G C -0.999 173.903 174.900 0.003 0.000 1.320 39 G CA 0.262 45.367 45.100 0.008 0.000 0.995 39 G HN 0.963 nan 8.290 nan 0.000 0.580 40 D N -2.264 118.134 120.400 -0.002 0.000 2.497 40 D HA 0.423 5.063 4.640 0.000 0.000 0.256 40 D C 1.623 177.922 176.300 -0.002 0.000 1.273 40 D CA 1.465 55.465 54.000 -0.001 0.000 0.812 40 D CB 0.199 40.998 40.800 -0.002 0.000 1.190 40 D HN 2.241 nan 8.370 nan 0.000 0.524 41 G N 1.525 110.317 108.800 -0.013 0.000 2.420 41 G HA2 -0.352 3.608 3.960 0.000 0.000 0.221 41 G HA3 -0.352 3.608 3.960 0.000 0.000 0.221 41 G C 1.052 175.930 174.900 -0.037 0.000 1.117 41 G CA 0.235 45.320 45.100 -0.025 0.000 0.657 41 G HN 0.281 nan 8.290 nan 0.000 0.512 42 N N 2.162 120.850 118.700 -0.021 0.000 2.521 42 N HA 0.280 5.021 4.740 0.000 0.000 0.188 42 N C 1.468 176.962 175.510 -0.027 0.000 1.146 42 N CA 1.700 54.738 53.050 -0.021 0.000 0.893 42 N CB 0.066 38.547 38.487 -0.010 0.000 0.975 42 N HN 1.749 nan 8.380 nan 0.000 0.451 43 G N 0.730 109.511 108.800 -0.033 0.000 2.468 43 G HA2 -0.170 3.790 3.960 0.000 0.000 0.143 43 G HA3 -0.170 3.790 3.960 0.000 0.000 0.143 43 G C -0.321 174.565 174.900 -0.023 0.000 1.065 43 G CA -0.722 44.358 45.100 -0.035 0.000 0.776 43 G HN 0.236 nan 8.290 nan 0.000 0.486 44 R N -0.235 120.255 120.500 -0.017 0.000 2.625 44 R HA 0.516 4.856 4.340 0.000 0.000 0.286 44 R C -0.756 175.543 176.300 -0.002 0.000 1.406 44 R CA -0.519 55.576 56.100 -0.009 0.000 1.052 44 R CB 2.193 32.488 30.300 -0.007 0.000 1.203 44 R HN 0.367 nan 8.270 nan 0.000 0.502 45 V N 1.188 121.105 119.914 0.006 0.000 2.667 45 V HA 0.947 5.067 4.120 0.000 0.000 0.308 45 V C -0.477 175.641 176.094 0.039 0.000 1.048 45 V CA -0.453 61.861 62.300 0.023 0.000 0.928 45 V CB 1.969 33.809 31.823 0.029 0.000 1.004 45 V HN 0.774 nan 8.190 nan 0.000 0.444 46 G N 5.567 114.396 108.800 0.048 0.000 2.378 46 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 46 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 46 G C -0.884 174.020 174.900 0.006 0.000 1.421 46 G CA -0.322 44.790 45.100 0.020 0.000 1.154 46 G HN 1.070 nan 8.290 nan 0.000 0.590 47 F N 2.065 122.012 119.950 -0.005 0.000 2.266 47 F HA 0.828 5.355 4.527 0.000 0.000 0.287 47 F C 0.565 176.376 175.800 0.018 0.000 1.255 47 F CA -0.632 57.370 58.000 0.004 0.000 1.201 47 F CB 0.810 39.811 39.000 0.003 0.000 1.450 47 F HN 0.586 nan 8.300 nan 0.000 0.510 48 G N -0.462 108.394 108.800 0.093 0.000 2.768 48 G HA2 0.413 4.373 3.960 0.000 0.000 0.297 48 G HA3 0.413 4.373 3.960 0.000 0.000 0.297 48 G C -2.726 172.343 174.900 0.281 0.000 1.430 48 G CA -0.764 44.320 45.100 -0.026 0.000 1.030 48 G HN 0.935 nan 8.290 nan 0.000 0.553 49 Y N 2.287 122.666 120.300 0.132 0.000 2.356 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 49 Y C 0.639 176.588 175.900 0.081 0.000 0.958 49 Y CA -0.152 58.044 58.100 0.159 0.000 1.196 49 Y CB 1.268 39.851 38.460 0.204 0.000 1.137 49 Y HN 0.742 nan 8.280 nan 0.000 0.485 50 G N 4.351 112.960 108.800 -0.318 0.000 2.583 50 G HA2 0.567 4.527 3.960 0.000 0.000 0.280 50 G HA3 0.567 4.527 3.960 0.000 0.000 0.280 50 G C -1.491 173.251 174.900 -0.263 0.000 1.376 50 G CA -0.823 44.158 45.100 -0.199 0.000 1.043 50 G HN 0.642 nan 8.290 nan 0.000 0.538 51 K N -1.962 118.383 120.400 -0.092 0.000 2.768 51 K HA 0.492 4.812 4.320 0.000 0.000 0.288 51 K C -1.527 175.097 176.600 0.039 0.000 1.128 51 K CA -0.112 56.166 56.287 -0.015 0.000 0.987 51 K CB 0.643 33.170 32.500 0.045 0.000 1.377 51 K HN 1.695 nan 8.250 nan 0.000 0.409 52 A N 2.848 125.719 122.820 0.086 0.000 2.456 52 A HA 0.412 4.732 4.320 0.000 0.000 0.294 52 A C -0.513 177.186 177.584 0.191 0.000 1.057 52 A CA -0.694 51.404 52.037 0.102 0.000 0.623 52 A CB 0.945 19.983 19.000 0.063 0.000 1.338 52 A HN 0.764 nan 8.150 nan 0.000 0.464 53 R N 0.187 120.789 120.500 0.170 0.000 2.316 53 R HA 0.029 4.369 4.340 0.000 0.000 0.202 53 R C -0.136 176.364 176.300 0.334 0.000 1.029 53 R CA 1.490 57.735 56.100 0.243 0.000 1.018 53 R CB 0.022 30.407 30.300 0.142 0.000 0.888 53 R HN 0.724 nan 8.270 nan 0.000 0.471 54 E N -0.933 119.370 120.200 0.172 0.000 2.263 54 E HA 0.129 4.479 4.350 0.000 0.000 0.268 54 E C 0.398 176.907 176.600 -0.152 0.000 0.884 54 E CA -0.539 55.841 56.400 -0.034 0.000 0.766 54 E CB 1.894 31.570 29.700 -0.041 0.000 1.196 54 E HN -0.286 nan 8.360 nan 0.000 0.416 55 V N 2.725 122.388 119.914 -0.419 0.000 2.317 55 V HA -0.221 3.899 4.120 0.000 0.000 0.251 55 V C -0.773 175.221 176.094 -0.166 0.000 1.065 55 V CA 2.497 64.592 62.300 -0.341 0.000 1.049 55 V CB -1.546 30.034 31.823 -0.404 0.000 0.651 55 V HN 0.730 nan 8.190 nan 0.000 0.450 56 P HA -0.218 nan 4.420 nan 0.000 0.199 56 P C 1.686 178.949 177.300 -0.061 0.000 1.085 56 P CA 2.325 65.373 63.100 -0.087 0.000 0.924 56 P CB -0.364 31.290 31.700 -0.076 0.000 0.736 57 A N 0.283 123.076 122.820 -0.045 0.000 2.023 57 A HA -0.269 4.051 4.320 0.000 0.000 0.223 57 A C 2.424 179.994 177.584 -0.024 0.000 1.180 57 A CA 3.004 55.025 52.037 -0.027 0.000 0.659 57 A CB -1.722 17.270 19.000 -0.013 0.000 0.817 57 A HN 0.357 nan 8.150 nan 0.000 0.466 58 A N 0.169 122.971 122.820 -0.030 0.000 1.837 58 A HA -0.201 4.119 4.320 0.000 0.000 0.216 58 A C 2.224 179.778 177.584 -0.049 0.000 1.210 58 A CA 1.904 53.924 52.037 -0.029 0.000 0.632 58 A CB -0.927 18.058 19.000 -0.026 0.000 0.843 58 A HN 1.119 nan 8.150 nan 0.000 0.448 59 I N -1.113 119.423 120.570 -0.057 0.000 2.208 59 I HA -0.320 3.850 4.170 0.000 0.000 0.245 59 I C 2.492 178.588 176.117 -0.036 0.000 1.097 59 I CA 2.688 63.958 61.300 -0.051 0.000 1.363 59 I CB -0.280 37.691 38.000 -0.048 0.000 1.051 59 I HN 0.520 nan 8.210 nan 0.000 0.413 60 Q N 1.728 121.508 119.800 -0.033 0.000 2.062 60 Q HA -0.314 4.026 4.340 0.000 0.000 0.209 60 Q C 2.079 178.067 176.000 -0.020 0.000 0.996 60 Q CA 2.533 58.322 55.803 -0.025 0.000 0.859 60 Q CB -0.351 28.373 28.738 -0.024 0.000 0.920 60 Q HN 0.537 nan 8.270 nan 0.000 0.415 61 K N -0.201 120.187 120.400 -0.020 0.000 2.032 61 K HA -0.171 4.149 4.320 0.000 0.000 0.209 61 K C 2.101 178.692 176.600 -0.016 0.000 1.048 61 K CA 1.244 57.522 56.287 -0.014 0.000 0.927 61 K CB -0.487 32.007 32.500 -0.010 0.000 0.712 61 K HN 0.341 nan 8.250 nan 0.000 0.441 62 A N 1.920 124.725 122.820 -0.025 0.000 1.859 62 A HA -0.266 4.054 4.320 0.000 0.000 0.218 62 A C 2.193 179.774 177.584 -0.005 0.000 1.209 62 A CA 2.191 54.219 52.037 -0.014 0.000 0.639 62 A CB -0.594 18.391 19.000 -0.025 0.000 0.835 62 A HN 0.155 nan 8.150 nan 0.000 0.450 63 M N -0.700 118.896 119.600 -0.007 0.000 2.089 63 M HA -0.168 4.312 4.480 0.000 0.000 0.257 63 M C 1.932 178.225 176.300 -0.012 0.000 1.071 63 M CA 1.567 56.864 55.300 -0.005 0.000 1.096 63 M CB -1.775 30.821 32.600 -0.007 0.000 1.330 63 M HN 0.442 nan 8.290 nan 0.000 0.403 64 E N 0.119 120.310 120.200 -0.014 0.000 2.171 64 E HA -0.205 4.145 4.350 0.000 0.000 0.197 64 E C 1.830 178.417 176.600 -0.022 0.000 0.997 64 E CA 1.237 57.628 56.400 -0.016 0.000 0.810 64 E CB -0.060 29.633 29.700 -0.013 0.000 0.738 64 E HN 0.256 nan 8.360 nan 0.000 0.467 65 K N -0.643 119.741 120.400 -0.028 0.000 2.360 65 K HA 0.222 4.542 4.320 0.000 0.000 0.196 65 K C 1.354 177.909 176.600 -0.075 0.000 1.049 65 K CA 0.642 56.901 56.287 -0.046 0.000 1.049 65 K CB 0.247 32.722 32.500 -0.042 0.000 0.881 65 K HN 0.015 nan 8.250 nan 0.000 0.542 66 A N 0.430 123.218 122.820 -0.054 0.000 1.872 66 A HA -0.047 4.273 4.320 0.000 0.000 0.214 66 A C 2.081 179.640 177.584 -0.041 0.000 1.187 66 A CA 1.265 53.270 52.037 -0.054 0.000 0.614 66 A CB -0.410 18.592 19.000 0.002 0.000 0.826 66 A HN 0.227 nan 8.150 nan 0.000 0.442 67 R N 0.125 120.609 120.500 -0.026 0.000 2.134 67 R HA -0.135 4.205 4.340 0.000 0.000 0.248 67 R C 1.314 177.596 176.300 -0.029 0.000 1.143 67 R CA 1.666 57.754 56.100 -0.020 0.000 0.957 67 R CB -0.325 29.965 30.300 -0.017 0.000 0.867 67 R HN 0.599 nan 8.270 nan 0.000 0.441 68 R N 0.855 121.331 120.500 -0.040 0.000 2.584 68 R HA 0.079 4.419 4.340 0.000 0.000 0.253 68 R C -0.103 176.160 176.300 -0.062 0.000 1.251 68 R CA -0.077 55.996 56.100 -0.044 0.000 1.129 68 R CB -0.110 30.164 30.300 -0.043 0.000 1.239 68 R HN 0.384 nan 8.270 nan 0.000 0.595 69 N N 1.011 119.675 118.700 -0.061 0.000 2.777 69 N HA -0.214 4.526 4.740 0.000 0.000 0.290 69 N C -0.896 174.575 175.510 -0.065 0.000 1.040 69 N CA 1.004 54.013 53.050 -0.068 0.000 0.819 69 N CB -0.648 37.781 38.487 -0.096 0.000 0.952 69 N HN 0.421 nan 8.380 nan 0.000 0.584 70 M N 1.292 120.869 119.600 -0.038 0.000 2.084 70 M HA 0.292 4.772 4.480 0.000 0.000 0.351 70 M C 0.614 176.906 176.300 -0.013 0.000 1.240 70 M CA -0.877 54.410 55.300 -0.022 0.000 1.083 70 M CB 0.770 33.361 32.600 -0.014 0.000 1.593 70 M HN 0.214 nan 8.290 nan 0.000 0.463 71 I N 3.706 124.274 120.570 -0.003 0.000 2.720 71 I HA 0.084 4.254 4.170 0.000 0.000 0.287 71 I C 0.668 176.786 176.117 0.002 0.000 1.090 71 I CA 0.114 61.416 61.300 0.003 0.000 1.384 71 I CB 0.526 38.536 38.000 0.016 0.000 1.420 71 I HN 0.585 nan 8.210 nan 0.000 0.575 72 N N 5.814 124.515 118.700 0.001 0.000 2.439 72 N HA 0.148 4.888 4.740 0.000 0.000 0.243 72 N C -1.267 174.241 175.510 -0.003 0.000 1.088 72 N CA -0.232 52.817 53.050 -0.002 0.000 0.940 72 N CB 0.493 38.980 38.487 -0.001 0.000 1.180 72 N HN 0.281 nan 8.380 nan 0.000 0.505 73 V N 2.577 122.486 119.914 -0.010 0.000 2.498 73 V HA 0.352 4.472 4.120 0.000 0.000 0.279 73 V C 0.916 176.996 176.094 -0.022 0.000 1.048 73 V CA -0.937 61.351 62.300 -0.019 0.000 0.967 73 V CB 0.878 32.684 31.823 -0.028 0.000 0.988 73 V HN 0.643 nan 8.190 nan 0.000 0.473 74 A N 6.041 128.847 122.820 -0.024 0.000 2.332 74 A HA 0.811 5.131 4.320 0.000 0.000 0.258 74 A C -0.459 177.103 177.584 -0.038 0.000 1.087 74 A CA -0.273 51.752 52.037 -0.020 0.000 0.802 74 A CB 0.579 19.575 19.000 -0.007 0.000 1.042 74 A HN 0.807 nan 8.150 nan 0.000 0.489 75 L N 0.998 122.205 121.223 -0.028 0.000 3.976 75 L HA 0.159 4.499 4.340 0.000 0.000 0.253 75 L C -1.462 175.397 176.870 -0.020 0.000 1.011 75 L CA -0.234 54.584 54.840 -0.036 0.000 1.069 75 L CB 1.057 43.086 42.059 -0.051 0.000 1.791 75 L HN 1.083 nan 8.230 nan 0.000 0.481 76 N N 2.964 121.655 118.700 -0.014 0.000 2.235 76 N HA 0.405 5.145 4.740 0.000 0.000 0.293 76 N C 0.281 175.788 175.510 -0.005 0.000 1.083 76 N CA -0.503 52.545 53.050 -0.004 0.000 0.801 76 N CB 1.810 40.301 38.487 0.007 0.000 1.559 76 N HN 0.711 nan 8.380 nan 0.000 0.472 77 N N 1.708 120.407 118.700 -0.002 0.000 2.782 77 N HA -0.170 4.570 4.740 0.000 0.000 0.251 77 N C 0.366 175.875 175.510 -0.003 0.000 1.101 77 N CA 1.195 54.245 53.050 0.001 0.000 0.764 77 N CB -1.074 37.417 38.487 0.006 0.000 1.122 77 N HN 1.051 nan 8.380 nan 0.000 0.561 78 G N -0.866 107.926 108.800 -0.013 0.000 2.258 78 G HA2 -0.303 3.657 3.960 0.000 0.000 0.274 78 G HA3 -0.303 3.657 3.960 0.000 0.000 0.274 78 G C 0.048 174.927 174.900 -0.035 0.000 1.021 78 G CA 1.558 46.643 45.100 -0.026 0.000 0.798 78 G HN 0.916 nan 8.290 nan 0.000 0.507 79 T N -1.013 113.522 114.554 -0.032 0.000 2.916 79 T HA 0.547 4.897 4.350 0.000 0.000 0.292 79 T C 0.427 175.096 174.700 -0.051 0.000 1.055 79 T CA -0.787 61.293 62.100 -0.034 0.000 1.009 79 T CB 1.122 69.983 68.868 -0.012 0.000 1.118 79 T HN 0.390 nan 8.240 nan 0.000 0.497 80 L N 4.495 125.679 121.223 -0.065 0.000 2.544 80 L HA 0.125 4.465 4.340 0.000 0.000 0.240 80 L C 1.434 178.243 176.870 -0.101 0.000 1.421 80 L CA 0.816 55.595 54.840 -0.100 0.000 1.206 80 L CB -1.640 40.345 42.059 -0.124 0.000 1.463 80 L HN 1.027 nan 8.230 nan 0.000 0.437 81 Q N 1.638 121.399 119.800 -0.065 0.000 2.730 81 Q HA -0.316 4.025 4.340 0.000 0.000 0.472 81 Q C -0.056 175.964 176.000 0.034 0.000 0.482 81 Q CA 2.745 58.537 55.803 -0.018 0.000 1.024 81 Q CB -0.503 28.214 28.738 -0.035 0.000 1.651 81 Q HN 0.889 nan 8.270 nan 0.000 1.121 82 H N -1.396 117.671 119.070 -0.005 0.000 2.834 82 H HA 0.733 5.289 4.556 0.000 0.000 0.369 82 H C -2.586 172.744 175.328 0.003 0.000 1.174 82 H CA -2.184 53.872 56.048 0.013 0.000 1.165 82 H CB 1.332 31.110 29.762 0.026 0.000 1.820 82 H HN 0.214 nan 8.280 nan 0.000 0.558 83 P HA 0.127 nan 4.420 nan 0.000 0.271 83 P C -0.758 176.668 177.300 0.211 0.000 1.216 83 P CA -0.138 63.038 63.100 0.127 0.000 0.771 83 P CB 1.527 33.493 31.700 0.443 0.000 0.864 84 V N 2.748 122.630 119.914 -0.054 0.000 3.188 84 V HA 0.536 4.656 4.120 0.000 0.000 0.305 84 V C -1.264 174.857 176.094 0.044 0.000 1.232 84 V CA -0.853 61.488 62.300 0.068 0.000 1.043 84 V CB 2.665 34.462 31.823 -0.044 0.000 1.068 84 V HN 0.605 nan 8.190 nan 0.000 0.439 85 K N 3.041 123.540 120.400 0.165 0.000 2.640 85 K HA 0.630 4.950 4.320 0.000 0.000 0.245 85 K C -0.333 176.336 176.600 0.115 0.000 0.962 85 K CA -0.056 56.342 56.287 0.185 0.000 0.896 85 K CB 1.315 34.007 32.500 0.321 0.000 1.147 85 K HN 0.983 nan 8.250 nan 0.000 0.445 86 G N 1.686 110.528 108.800 0.070 0.000 2.535 86 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 86 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 86 G C -0.374 174.574 174.900 0.080 0.000 1.237 86 G CA -0.402 44.737 45.100 0.065 0.000 0.986 86 G HN 0.527 nan 8.290 nan 0.000 0.494 87 V N -3.942 116.024 119.914 0.086 0.000 3.203 87 V HA 0.807 4.928 4.120 0.000 0.000 0.305 87 V C -1.078 175.112 176.094 0.159 0.000 1.361 87 V CA -1.057 61.303 62.300 0.100 0.000 1.066 87 V CB 1.917 33.786 31.823 0.076 0.000 1.085 87 V HN 1.138 nan 8.190 nan 0.000 0.456 88 H N -0.194 118.885 119.070 0.015 0.000 3.153 88 H HA 0.303 4.859 4.556 0.000 0.000 0.323 88 H C 0.641 175.972 175.328 0.004 0.000 1.096 88 H CA 0.528 56.580 56.048 0.006 0.000 1.385 88 H CB 2.266 32.023 29.762 -0.007 0.000 2.027 88 H HN 1.355 nan 8.280 nan 0.000 0.499 89 T N 1.505 115.860 114.554 -0.331 0.000 1.643 89 T HA -0.380 3.970 4.350 0.000 0.000 0.099 89 T C 1.717 176.398 174.700 -0.032 0.000 1.863 89 T CA 2.522 64.524 62.100 -0.164 0.000 0.787 89 T CB -1.571 67.206 68.868 -0.152 0.000 0.776 89 T HN 0.796 nan 8.240 nan 0.000 0.394 90 G N 1.636 110.443 108.800 0.012 0.000 2.701 90 G HA2 0.034 3.994 3.960 0.000 0.000 0.215 90 G HA3 0.034 3.994 3.960 0.000 0.000 0.215 90 G C 1.006 175.936 174.900 0.051 0.000 1.297 90 G CA 1.330 46.449 45.100 0.031 0.000 0.807 90 G HN 1.228 nan 8.290 nan 0.000 0.608 91 S N 0.105 115.846 115.700 0.069 0.000 2.572 91 S HA 0.454 4.924 4.470 0.000 0.000 0.279 91 S C -0.083 174.571 174.600 0.091 0.000 1.341 91 S CA -0.253 57.992 58.200 0.076 0.000 1.043 91 S CB 0.316 63.549 63.200 0.056 0.000 0.887 91 S HN 0.386 nan 8.310 nan 0.000 0.516 92 R N 2.422 122.990 120.500 0.114 0.000 2.500 92 R HA 0.518 4.859 4.340 0.000 0.000 0.299 92 R C -0.970 175.436 176.300 0.176 0.000 1.038 92 R CA -0.782 55.400 56.100 0.138 0.000 0.903 92 R CB 1.631 32.017 30.300 0.144 0.000 1.177 92 R HN 0.519 nan 8.270 nan 0.000 0.455 93 V N -0.056 119.937 119.914 0.131 0.000 2.919 93 V HA 0.772 4.892 4.120 0.000 0.000 0.316 93 V C -0.958 175.242 176.094 0.176 0.000 1.077 93 V CA -0.938 61.422 62.300 0.100 0.000 0.977 93 V CB 1.943 33.774 31.823 0.014 0.000 1.039 93 V HN 0.649 nan 8.190 nan 0.000 0.441 94 F N 4.843 124.798 119.950 0.008 0.000 2.563 94 F HA 0.903 5.431 4.527 0.000 0.000 0.316 94 F C -0.487 175.306 175.800 -0.012 0.000 1.076 94 F CA -0.908 57.105 58.000 0.022 0.000 0.921 94 F CB 2.263 41.302 39.000 0.066 0.000 1.209 94 F HN 0.909 nan 8.300 nan 0.000 0.462 95 M N 3.802 122.608 119.600 -1.323 0.000 2.667 95 M HA 0.580 5.060 4.480 0.000 0.000 0.286 95 M C -1.889 173.601 176.300 -1.350 0.000 1.270 95 M CA -0.920 53.801 55.300 -0.966 0.000 0.826 95 M CB 2.285 34.602 32.600 -0.471 0.000 1.743 95 M HN 0.575 nan 8.290 nan 0.000 0.460 96 Q N 1.797 121.294 119.800 -0.506 0.000 2.313 96 Q HA 0.391 4.731 4.340 0.000 0.000 0.255 96 Q C -2.926 173.023 176.000 -0.085 0.000 0.944 96 Q CA -1.322 54.364 55.803 -0.193 0.000 0.881 96 Q CB 3.118 31.951 28.738 0.158 0.000 1.375 96 Q HN 0.482 nan 8.270 nan 0.000 0.422 97 P HA 0.013 nan 4.420 nan 0.000 0.256 97 P C -0.555 176.742 177.300 -0.006 0.000 1.189 97 P CA 0.419 63.493 63.100 -0.043 0.000 0.808 97 P CB -0.062 31.620 31.700 -0.030 0.000 0.793 98 A N 3.981 126.796 122.820 -0.008 0.000 2.386 98 A HA 0.285 4.605 4.320 0.000 0.000 0.248 98 A C 0.756 178.348 177.584 0.014 0.000 1.082 98 A CA -0.283 51.760 52.037 0.011 0.000 0.789 98 A CB 0.090 19.096 19.000 0.010 0.000 1.025 98 A HN 0.476 nan 8.150 nan 0.000 0.490 99 S N 0.995 116.706 115.700 0.020 0.000 2.531 99 S HA 0.198 4.668 4.470 0.000 0.000 0.279 99 S C 0.178 174.790 174.600 0.021 0.000 1.305 99 S CA -0.367 57.845 58.200 0.020 0.000 1.058 99 S CB -0.174 63.039 63.200 0.020 0.000 0.899 99 S HN 0.629 nan 8.310 nan 0.000 0.493 100 E N 2.923 123.137 120.200 0.023 0.000 2.900 100 E HA 0.259 4.610 4.350 0.000 0.000 0.259 100 E C 1.262 177.876 176.600 0.023 0.000 0.918 100 E CA 1.917 58.335 56.400 0.029 0.000 0.960 100 E CB -0.137 29.581 29.700 0.029 0.000 0.908 100 E HN 0.997 nan 8.360 nan 0.000 0.511 101 G N 2.011 110.825 108.800 0.023 0.000 2.184 101 G HA2 -0.257 3.704 3.960 0.000 0.000 0.206 101 G HA3 -0.257 3.704 3.960 0.000 0.000 0.206 101 G C 0.719 175.627 174.900 0.014 0.000 0.995 101 G CA 0.596 45.705 45.100 0.014 0.000 0.651 101 G HN 0.808 nan 8.290 nan 0.000 0.511 102 T N -3.214 111.351 114.554 0.019 0.000 3.123 102 T HA 0.506 4.856 4.350 0.000 0.000 0.266 102 T C 1.601 176.312 174.700 0.019 0.000 0.873 102 T CA 1.138 63.248 62.100 0.017 0.000 0.854 102 T CB 0.232 69.109 68.868 0.016 0.000 1.254 102 T HN 1.496 nan 8.240 nan 0.000 0.570 103 G N 1.532 110.347 108.800 0.026 0.000 2.590 103 G HA2 0.463 4.423 3.960 0.000 0.000 0.276 103 G HA3 0.463 4.423 3.960 0.000 0.000 0.276 103 G C 0.361 175.279 174.900 0.030 0.000 1.337 103 G CA 0.025 45.141 45.100 0.026 0.000 1.030 103 G HN 0.968 nan 8.290 nan 0.000 0.534 104 I N -1.870 118.716 120.570 0.027 0.000 6.027 104 I HA -0.169 4.001 4.170 0.000 0.000 0.126 104 I C -0.482 175.641 176.117 0.010 0.000 1.820 104 I CA 0.128 61.444 61.300 0.028 0.000 2.038 104 I CB -0.946 37.088 38.000 0.057 0.000 3.426 104 I HN 0.333 nan 8.210 nan 0.000 0.169 105 I N 1.727 122.296 120.570 -0.001 0.000 2.493 105 I HA 0.714 4.884 4.170 0.000 0.000 0.279 105 I C 0.507 176.615 176.117 -0.015 0.000 1.045 105 I CA 0.499 61.796 61.300 -0.005 0.000 1.106 105 I CB 1.107 39.108 38.000 0.001 0.000 1.216 105 I HN 0.254 nan 8.210 nan 0.000 0.459 106 A N 4.314 127.122 122.820 -0.021 0.000 3.689 106 A HA 1.031 5.352 4.320 0.000 0.000 0.174 106 A C 0.040 177.604 177.584 -0.033 0.000 0.741 106 A CA -0.010 52.007 52.037 -0.033 0.000 0.952 106 A CB 0.571 19.545 19.000 -0.043 0.000 1.740 106 A HN 0.600 nan 8.150 nan 0.000 0.770 107 G N -2.566 106.211 108.800 -0.039 0.000 2.947 107 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 107 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 107 G C 0.839 175.719 174.900 -0.034 0.000 1.243 107 G CA 0.507 45.585 45.100 -0.036 0.000 0.802 107 G HN 1.564 nan 8.290 nan 0.000 0.560 108 G N 0.471 109.253 108.800 -0.031 0.000 3.569 108 G HA2 0.004 3.964 3.960 0.000 0.000 0.224 108 G HA3 0.004 3.964 3.960 0.000 0.000 0.224 108 G C 1.907 176.786 174.900 -0.034 0.000 1.013 108 G CA 3.114 48.197 45.100 -0.028 0.000 0.737 108 G HN 1.636 nan 8.290 nan 0.000 1.230 109 A N -0.733 122.060 122.820 -0.046 0.000 1.897 109 A HA 0.122 4.442 4.320 0.000 0.000 0.215 109 A C 2.586 180.134 177.584 -0.060 0.000 1.181 109 A CA 2.146 54.149 52.037 -0.058 0.000 0.620 109 A CB -0.369 18.579 19.000 -0.086 0.000 0.821 109 A HN 0.526 nan 8.150 nan 0.000 0.443 110 M N -0.887 118.674 119.600 -0.065 0.000 2.128 110 M HA -0.304 4.177 4.480 0.000 0.000 0.253 110 M C 2.230 178.499 176.300 -0.052 0.000 1.079 110 M CA 2.266 57.527 55.300 -0.066 0.000 1.082 110 M CB -0.615 31.944 32.600 -0.068 0.000 1.335 110 M HN 0.445 nan 8.290 nan 0.000 0.401 111 R N 1.290 121.766 120.500 -0.040 0.000 2.147 111 R HA -0.113 4.227 4.340 0.000 0.000 0.225 111 R C 2.113 178.401 176.300 -0.021 0.000 1.120 111 R CA 2.503 58.587 56.100 -0.026 0.000 0.891 111 R CB -1.246 29.043 30.300 -0.019 0.000 0.822 111 R HN 0.359 nan 8.270 nan 0.000 0.433 112 A N -0.355 122.454 122.820 -0.019 0.000 2.245 112 A HA -0.075 4.245 4.320 0.000 0.000 0.217 112 A C 2.217 179.794 177.584 -0.012 0.000 1.171 112 A CA 1.607 53.638 52.037 -0.010 0.000 0.688 112 A CB -0.465 18.530 19.000 -0.009 0.000 0.781 112 A HN 0.256 nan 8.150 nan 0.000 0.479 113 V N -1.040 118.858 119.914 -0.028 0.000 2.685 113 V HA -0.063 4.057 4.120 0.000 0.000 0.244 113 V C 2.327 178.400 176.094 -0.034 0.000 1.054 113 V CA 1.467 63.748 62.300 -0.032 0.000 1.076 113 V CB -0.226 31.562 31.823 -0.058 0.000 0.725 113 V HN 0.581 nan 8.190 nan 0.000 0.467 114 L N 0.323 121.521 121.223 -0.041 0.000 2.084 114 L HA 0.013 4.353 4.340 0.000 0.000 0.202 114 L C 1.782 178.622 176.870 -0.050 0.000 1.074 114 L CA 0.939 55.746 54.840 -0.055 0.000 0.757 114 L CB -0.582 41.442 42.059 -0.060 0.000 0.918 114 L HN 0.420 nan 8.230 nan 0.000 0.444 115 E N 1.288 121.479 120.200 -0.015 0.000 3.187 115 E HA 0.003 4.353 4.350 0.000 0.000 0.297 115 E C 0.574 177.182 176.600 0.013 0.000 1.515 115 E CA 0.444 56.857 56.400 0.021 0.000 1.641 115 E CB -0.131 29.604 29.700 0.058 0.000 1.314 115 E HN 0.432 nan 8.360 nan 0.000 0.462 116 V N -4.111 115.795 119.914 -0.013 0.000 3.154 116 V HA 0.338 4.458 4.120 0.000 0.000 0.221 116 V C 1.684 177.768 176.094 -0.017 0.000 1.504 116 V CA 0.228 62.526 62.300 -0.003 0.000 1.243 116 V CB 0.095 31.922 31.823 0.007 0.000 1.115 116 V HN 0.273 nan 8.190 nan 0.000 0.481 117 A N 0.709 123.508 122.820 -0.036 0.000 2.275 117 A HA 0.625 4.945 4.320 0.000 0.000 0.212 117 A C 1.689 179.228 177.584 -0.075 0.000 1.201 117 A CA 0.926 52.938 52.037 -0.042 0.000 0.843 117 A CB -0.523 18.456 19.000 -0.036 0.000 0.873 117 A HN 2.075 nan 8.150 nan 0.000 0.492 118 G N -0.862 107.867 108.800 -0.118 0.000 2.237 118 G HA2 0.054 4.014 3.960 0.000 0.000 0.153 118 G HA3 0.054 4.014 3.960 0.000 0.000 0.153 118 G C -0.146 174.545 174.900 -0.348 0.000 1.039 118 G CA -0.120 44.857 45.100 -0.205 0.000 0.719 118 G HN 1.589 nan 8.290 nan 0.000 0.491 119 V N -2.676 117.022 119.914 -0.359 0.000 2.409 119 V HA 0.704 4.824 4.120 0.000 0.000 0.290 119 V C 0.413 176.313 176.094 -0.323 0.000 1.017 119 V CA -0.850 61.249 62.300 -0.335 0.000 0.841 119 V CB 0.699 32.418 31.823 -0.173 0.000 1.003 119 V HN 0.357 nan 8.190 nan 0.000 0.426 120 H N 3.652 122.709 119.070 -0.022 0.000 2.505 120 H HA 0.345 4.901 4.556 0.000 0.000 0.289 120 H C 0.374 175.690 175.328 -0.020 0.000 1.052 120 H CA -0.050 55.986 56.048 -0.020 0.000 1.156 120 H CB 0.196 29.949 29.762 -0.014 0.000 1.507 120 H HN 0.802 nan 8.280 nan 0.000 0.548 121 N N 1.106 119.812 118.700 0.011 0.000 2.682 121 N HA 0.304 5.044 4.740 0.000 0.000 0.252 121 N C -1.273 174.220 175.510 -0.029 0.000 1.081 121 N CA -0.244 52.807 53.050 0.003 0.000 0.844 121 N CB 2.026 40.510 38.487 -0.005 0.000 1.167 121 N HN -0.068 nan 8.380 nan 0.000 0.523 122 V N 1.078 120.980 119.914 -0.021 0.000 3.012 122 V HA 0.540 4.660 4.120 0.000 0.000 0.307 122 V C -0.573 175.506 176.094 -0.024 0.000 1.166 122 V CA -0.826 61.447 62.300 -0.044 0.000 0.974 122 V CB 2.531 34.318 31.823 -0.059 0.000 1.040 122 V HN 0.475 nan 8.190 nan 0.000 0.428 123 L N 2.972 124.176 121.223 -0.030 0.000 2.534 123 L HA 0.852 5.192 4.340 0.000 0.000 0.259 123 L C -0.240 176.643 176.870 0.021 0.000 1.108 123 L CA -0.128 54.718 54.840 0.010 0.000 0.905 123 L CB 1.267 43.354 42.059 0.046 0.000 1.138 123 L HN 0.824 nan 8.230 nan 0.000 0.475 124 A N 2.233 125.050 122.820 -0.005 0.000 2.532 124 A HA 0.967 5.287 4.320 0.000 0.000 0.290 124 A C -1.275 176.305 177.584 -0.006 0.000 1.143 124 A CA -0.588 51.443 52.037 -0.010 0.000 0.728 124 A CB 3.033 21.963 19.000 -0.117 0.000 1.317 124 A HN 0.425 nan 8.150 nan 0.000 0.414 125 K N -0.546 119.847 120.400 -0.013 0.000 2.555 125 K HA 0.727 5.047 4.320 0.000 0.000 0.279 125 K C -1.801 174.670 176.600 -0.215 0.000 0.986 125 K CA -0.329 55.879 56.287 -0.131 0.000 0.880 125 K CB 2.293 34.674 32.500 -0.198 0.000 1.474 125 K HN 1.398 nan 8.250 nan 0.000 0.433 126 A N 2.174 124.813 122.820 -0.302 0.000 2.374 126 A HA 0.667 4.987 4.320 0.000 0.000 0.305 126 A C -1.822 175.562 177.584 -0.333 0.000 1.053 126 A CA -0.615 51.271 52.037 -0.252 0.000 0.726 126 A CB 0.528 19.469 19.000 -0.098 0.000 1.229 126 A HN 0.561 nan 8.150 nan 0.000 0.431 127 Y N 1.209 121.532 120.300 0.038 0.000 2.596 127 Y HA 0.780 5.330 4.550 0.000 0.000 0.326 127 Y C 1.179 177.093 175.900 0.024 0.000 1.167 127 Y CA 0.203 58.319 58.100 0.027 0.000 1.246 127 Y CB 1.196 39.671 38.460 0.025 0.000 1.347 127 Y HN 1.580 nan 8.280 nan 0.000 0.515 128 G N 0.017 108.935 108.800 0.197 0.000 2.582 128 G HA2 -0.081 3.879 3.960 0.000 0.000 0.222 128 G HA3 -0.081 3.879 3.960 0.000 0.000 0.222 128 G C -0.707 174.237 174.900 0.073 0.000 1.311 128 G CA -0.728 44.438 45.100 0.110 0.000 0.915 128 G HN 1.167 nan 8.290 nan 0.000 0.528 129 S N -0.918 114.813 115.700 0.053 0.000 2.549 129 S HA 0.471 4.942 4.470 0.000 0.000 0.283 129 S C 1.220 175.840 174.600 0.033 0.000 1.320 129 S CA 0.911 59.134 58.200 0.039 0.000 1.058 129 S CB 1.245 64.464 63.200 0.032 0.000 0.882 129 S HN 2.045 nan 8.310 nan 0.000 0.498 130 T N -0.688 113.881 114.554 0.025 0.000 3.330 130 T HA 0.162 4.512 4.350 0.000 0.000 0.249 130 T C 0.202 174.908 174.700 0.010 0.000 0.980 130 T CA -0.526 61.582 62.100 0.014 0.000 0.920 130 T CB -1.238 67.635 68.868 0.010 0.000 1.065 130 T HN 0.760 nan 8.240 nan 0.000 0.588 131 N N 2.523 121.232 118.700 0.015 0.000 2.434 131 N HA 0.097 4.837 4.740 0.000 0.000 0.268 131 N C -1.567 173.943 175.510 -0.000 0.000 1.256 131 N CA -1.586 51.473 53.050 0.015 0.000 0.914 131 N CB 0.855 39.355 38.487 0.022 0.000 1.088 131 N HN -0.042 nan 8.380 nan 0.000 0.478 132 P HA -0.293 nan 4.420 nan 0.000 0.214 132 P C 1.337 178.615 177.300 -0.037 0.000 1.164 132 P CA 1.511 64.607 63.100 -0.007 0.000 0.942 132 P CB -0.147 31.570 31.700 0.028 0.000 0.791 133 I N -3.861 116.710 120.570 0.001 0.000 2.850 133 I HA -0.168 4.002 4.170 0.000 0.000 0.266 133 I C 1.761 177.785 176.117 -0.154 0.000 1.257 133 I CA 1.809 63.086 61.300 -0.038 0.000 1.465 133 I CB -0.486 37.527 38.000 0.022 0.000 1.091 133 I HN -0.055 nan 8.210 nan 0.000 0.467 134 N N 1.267 119.910 118.700 -0.094 0.000 2.436 134 N HA -0.024 4.716 4.740 0.000 0.000 0.178 134 N C 1.805 177.252 175.510 -0.104 0.000 1.026 134 N CA 1.350 54.355 53.050 -0.074 0.000 0.880 134 N CB 0.096 38.611 38.487 0.047 0.000 1.061 134 N HN 0.305 nan 8.380 nan 0.000 0.434 135 V N 1.610 121.476 119.914 -0.080 0.000 2.231 135 V HA -0.207 3.913 4.120 0.000 0.000 0.248 135 V C 2.538 178.550 176.094 -0.138 0.000 1.054 135 V CA 1.960 64.214 62.300 -0.076 0.000 1.015 135 V CB -1.186 30.599 31.823 -0.064 0.000 0.638 135 V HN 0.177 nan 8.190 nan 0.000 0.444 136 V N 2.517 122.306 119.914 -0.209 0.000 2.219 136 V HA -0.329 3.791 4.120 0.000 0.000 0.248 136 V C 2.797 178.678 176.094 -0.355 0.000 1.053 136 V CA 2.899 65.024 62.300 -0.292 0.000 1.009 136 V CB -0.779 30.805 31.823 -0.400 0.000 0.636 136 V HN 0.759 nan 8.190 nan 0.000 0.445 137 R N 0.414 120.598 120.500 -0.526 0.000 2.341 137 R HA 0.043 4.383 4.340 0.000 0.000 0.213 137 R C 1.945 178.104 176.300 -0.235 0.000 1.082 137 R CA 1.402 57.230 56.100 -0.453 0.000 1.017 137 R CB -0.727 29.239 30.300 -0.557 0.000 0.860 137 R HN 0.582 nan 8.270 nan 0.000 0.473 138 A N 1.911 124.634 122.820 -0.162 0.000 1.850 138 A HA -0.115 4.205 4.320 0.000 0.000 0.212 138 A C 2.410 179.981 177.584 -0.022 0.000 1.208 138 A CA 1.467 53.498 52.037 -0.010 0.000 0.609 138 A CB -1.010 18.010 19.000 0.033 0.000 0.860 138 A HN 0.557 nan 8.150 nan 0.000 0.448 139 T N -0.410 114.108 114.554 -0.060 0.000 2.607 139 T HA -0.204 4.146 4.350 0.000 0.000 0.267 139 T C 1.848 176.515 174.700 -0.057 0.000 1.049 139 T CA 1.775 63.836 62.100 -0.065 0.000 1.162 139 T CB -0.887 67.929 68.868 -0.086 0.000 0.863 139 T HN 0.309 nan 8.240 nan 0.000 0.424 140 I N 1.945 122.479 120.570 -0.061 0.000 2.145 140 I HA -0.216 3.954 4.170 0.000 0.000 0.244 140 I C 2.548 178.670 176.117 0.007 0.000 1.075 140 I CA 1.979 63.269 61.300 -0.016 0.000 1.332 140 I CB -0.651 37.367 38.000 0.030 0.000 1.033 140 I HN 0.246 nan 8.210 nan 0.000 0.410 141 D N 0.826 121.236 120.400 0.017 0.000 2.219 141 D HA -0.091 4.549 4.640 0.000 0.000 0.205 141 D C 2.150 178.465 176.300 0.026 0.000 0.970 141 D CA 1.292 55.316 54.000 0.040 0.000 0.851 141 D CB -0.254 40.588 40.800 0.071 0.000 0.943 141 D HN 0.414 nan 8.370 nan 0.000 0.488 142 G N 0.009 108.813 108.800 0.006 0.000 2.448 142 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 142 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 142 G C 1.029 175.907 174.900 -0.038 0.000 1.135 142 G CA -0.049 45.047 45.100 -0.007 0.000 0.784 142 G HN 0.257 nan 8.290 nan 0.000 0.543 143 L N 0.958 122.155 121.223 -0.045 0.000 2.796 143 L HA 0.385 4.725 4.340 0.000 0.000 0.235 143 L C 0.762 177.617 176.870 -0.026 0.000 1.344 143 L CA -0.000 54.805 54.840 -0.058 0.000 1.245 143 L CB 0.441 42.460 42.059 -0.067 0.000 1.556 143 L HN 0.056 nan 8.230 nan 0.000 0.423 144 E N 0.111 120.305 120.200 -0.009 0.000 2.597 144 E HA 0.072 4.422 4.350 0.000 0.000 0.150 144 E C 0.052 176.666 176.600 0.023 0.000 0.871 144 E CA 0.206 56.612 56.400 0.010 0.000 1.364 144 E CB 0.554 30.268 29.700 0.023 0.000 1.061 144 E HN 0.414 nan 8.360 nan 0.000 0.514 145 N N -0.143 118.572 118.700 0.026 0.000 2.218 145 N HA 0.103 4.843 4.740 0.000 0.000 0.224 145 N C 0.905 176.473 175.510 0.096 0.000 1.248 145 N CA 0.059 53.141 53.050 0.055 0.000 0.875 145 N CB 0.248 38.771 38.487 0.061 0.000 1.165 145 N HN 0.182 nan 8.380 nan 0.000 0.485 146 M N 1.012 120.652 119.600 0.067 0.000 2.252 146 M HA 0.233 4.713 4.480 0.000 0.000 0.348 146 M C -0.408 176.043 176.300 0.252 0.000 1.334 146 M CA 0.316 55.711 55.300 0.158 0.000 1.071 146 M CB 0.161 32.532 32.600 -0.380 0.000 1.763 146 M HN -0.203 nan 8.290 nan 0.000 0.452 147 N N 2.583 121.567 118.700 0.473 0.000 2.488 147 N HA 0.150 4.890 4.740 0.000 0.000 0.274 147 N C -0.636 174.970 175.510 0.160 0.000 1.111 147 N CA -0.044 53.120 53.050 0.189 0.000 0.974 147 N CB 1.639 40.169 38.487 0.072 0.000 1.089 147 N HN 0.803 nan 8.380 nan 0.000 0.465 148 S N 2.469 118.221 115.700 0.086 0.000 2.565 148 S HA 0.276 4.746 4.470 0.000 0.000 0.274 148 S C -1.494 173.134 174.600 0.047 0.000 1.309 148 S CA -1.367 56.869 58.200 0.061 0.000 1.043 148 S CB 0.926 64.147 63.200 0.035 0.000 0.939 148 S HN 0.276 nan 8.310 nan 0.000 0.504 149 P HA -0.014 nan 4.420 nan 0.000 0.218 149 P C 0.991 178.302 177.300 0.019 0.000 1.149 149 P CA 0.722 63.838 63.100 0.027 0.000 0.817 149 P CB 0.125 31.841 31.700 0.027 0.000 0.785 150 E N -1.449 118.762 120.200 0.019 0.000 2.472 150 E HA -0.077 4.273 4.350 0.000 0.000 0.200 150 E C 1.516 178.124 176.600 0.014 0.000 1.046 150 E CA 0.740 57.149 56.400 0.014 0.000 0.871 150 E CB -0.185 29.522 29.700 0.012 0.000 0.806 150 E HN 0.335 nan 8.360 nan 0.000 0.533 151 M N -0.917 118.694 119.600 0.018 0.000 2.304 151 M HA 0.026 4.507 4.480 0.000 0.000 0.281 151 M C 1.344 177.652 176.300 0.015 0.000 1.014 151 M CA 0.204 55.514 55.300 0.017 0.000 1.054 151 M CB 0.628 33.242 32.600 0.023 0.000 1.551 151 M HN -0.153 nan 8.290 nan 0.000 0.548 152 V N 1.028 120.951 119.914 0.014 0.000 2.232 152 V HA -0.044 4.076 4.120 0.000 0.000 0.239 152 V C 2.176 178.272 176.094 0.003 0.000 1.040 152 V CA 1.975 64.279 62.300 0.006 0.000 0.996 152 V CB -1.066 30.759 31.823 0.003 0.000 0.638 152 V HN 0.547 nan 8.190 nan 0.000 0.453 153 A N -0.434 122.388 122.820 0.004 0.000 2.265 153 A HA 0.409 4.729 4.320 0.000 0.000 0.213 153 A C 1.878 179.465 177.584 0.004 0.000 1.255 153 A CA 0.947 52.986 52.037 0.003 0.000 0.862 153 A CB -0.606 18.395 19.000 0.003 0.000 0.852 153 A HN 0.562 nan 8.150 nan 0.000 0.484 154 A N -0.165 122.658 122.820 0.006 0.000 2.195 154 A HA 0.148 4.468 4.320 0.000 0.000 0.210 154 A C 1.237 178.824 177.584 0.005 0.000 1.165 154 A CA 0.237 52.277 52.037 0.006 0.000 0.806 154 A CB -0.083 18.922 19.000 0.008 0.000 0.847 154 A HN 0.409 nan 8.150 nan 0.000 0.482 155 K N 1.241 121.644 120.400 0.004 0.000 3.192 155 K HA 0.197 4.517 4.320 0.000 0.000 0.269 155 K C -0.456 176.145 176.600 0.002 0.000 1.270 155 K CA -0.110 56.179 56.287 0.003 0.000 1.249 155 K CB 0.166 32.667 32.500 0.002 0.000 1.528 155 K HN 0.108 nan 8.250 nan 0.000 0.360 156 R N 0.390 120.892 120.500 0.002 0.000 2.664 156 R HA 0.545 4.885 4.340 0.000 0.000 0.286 156 R C 0.193 176.494 176.300 0.002 0.000 0.967 156 R CA -0.646 55.455 56.100 0.002 0.000 0.933 156 R CB 1.940 32.241 30.300 0.002 0.000 1.146 156 R HN 0.418 nan 8.270 nan 0.000 0.468 157 G N 0.829 109.630 108.800 0.001 0.000 2.866 157 G HA2 0.613 4.573 3.960 0.000 0.000 0.289 157 G HA3 0.613 4.573 3.960 0.000 0.000 0.289 157 G C -1.066 173.835 174.900 0.001 0.000 1.396 157 G CA -0.506 44.595 45.100 0.001 0.000 0.848 157 G HN 0.284 nan 8.290 nan 0.000 0.515 158 K N 0.000 120.401 120.400 0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.288 56.287 0.001 0.000 0.838 158 K CB 0.000 32.501 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543