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 2fiw_1_A DATA FIRST_RESID -2 DATA SEQUENCE GHXVXSTPAL RPYLPEDAAV TAAIFVASIE QLTADDYSEE QQEAWASAAD DATA SEQUENCE DEAKFAARLS GQLTLIATLQ GVPVGFASLK GPDHIDXLYV HPDYVGRDVG DATA SEQUENCE TTLIDALEKL AGARGALILT VDASDNAAEF FAKRGYVAKQ RNTVSINGEW DATA SEQUENCE LANTTXTKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.917 174.900 0.029 0.000 0.946 -2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 4 T N 4.090 118.666 114.554 0.037 0.000 2.806 4 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 4 T C -2.250 172.470 174.700 0.033 0.000 0.966 4 T CA -0.986 61.136 62.100 0.037 0.000 1.060 4 T CB 0.477 69.365 68.868 0.034 0.000 0.927 4 T HN 0.369 nan 8.240 nan 0.000 0.485 5 P HA 0.396 nan 4.420 nan 0.000 0.274 5 P C -0.698 176.617 177.300 0.025 0.000 1.237 5 P CA -0.651 62.463 63.100 0.024 0.000 0.793 5 P CB 0.478 32.190 31.700 0.020 0.000 0.977 6 A N 2.303 125.134 122.820 0.018 0.000 2.425 6 A HA 0.471 4.790 4.320 -0.000 0.000 0.249 6 A C -0.000 177.601 177.584 0.029 0.000 1.084 6 A CA -0.274 51.775 52.037 0.021 0.000 0.781 6 A CB -0.371 18.637 19.000 0.014 0.000 1.019 6 A HN 0.518 nan 8.150 nan 0.000 0.490 7 L N 2.311 123.556 121.223 0.037 0.000 2.365 7 L HA 0.737 5.077 4.340 -0.000 0.000 0.273 7 L C 0.125 177.025 176.870 0.049 0.000 1.000 7 L CA -0.715 54.155 54.840 0.051 0.000 0.819 7 L CB 1.928 44.021 42.059 0.058 0.000 1.284 7 L HN 1.020 nan 8.230 nan 0.000 0.418 8 R N 1.494 122.030 120.500 0.059 0.000 2.740 8 R HA 0.701 5.041 4.340 -0.000 0.000 0.273 8 R C -3.089 173.257 176.300 0.076 0.000 0.998 8 R CA -2.057 54.075 56.100 0.053 0.000 0.900 8 R CB 1.361 31.682 30.300 0.035 0.000 1.223 8 R HN 0.157 nan 8.270 nan 0.000 0.466 9 P HA -0.096 nan 4.420 nan 0.000 0.268 9 P C -1.243 176.120 177.300 0.106 0.000 1.208 9 P CA -0.116 63.039 63.100 0.093 0.000 0.777 9 P CB 0.208 31.945 31.700 0.062 0.000 0.875 10 Y N 2.998 123.306 120.300 0.014 0.000 2.442 10 Y HA 0.270 4.820 4.550 -0.001 0.000 0.330 10 Y C -0.641 175.246 175.900 -0.022 0.000 1.129 10 Y CA 0.158 58.250 58.100 -0.012 0.000 1.365 10 Y CB 0.062 38.504 38.460 -0.030 0.000 1.233 10 Y HN 0.149 nan 8.280 nan 0.000 0.529 11 L N 8.660 129.488 121.223 -0.658 0.000 2.330 11 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 11 L C -1.437 174.927 176.870 -0.843 0.000 1.013 11 L CA -2.317 52.179 54.840 -0.572 0.000 0.816 11 L CB 1.932 43.827 42.059 -0.273 0.000 1.287 11 L HN 0.500 nan 8.230 nan 0.000 0.435 12 P HA -0.185 nan 4.420 nan 0.000 0.217 12 P C 0.631 177.787 177.300 -0.239 0.000 1.148 12 P CA 1.313 64.207 63.100 -0.343 0.000 0.828 12 P CB 0.258 31.858 31.700 -0.167 0.000 0.783 13 E N -0.366 119.709 120.200 -0.210 0.000 2.418 13 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 13 E C 1.157 177.695 176.600 -0.102 0.000 1.026 13 E CA 0.699 57.027 56.400 -0.121 0.000 0.862 13 E CB -0.718 28.925 29.700 -0.096 0.000 0.799 13 E HN 0.337 nan 8.360 nan 0.000 0.518 14 D N 0.084 120.383 120.400 -0.168 0.000 2.339 14 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 14 D C 1.539 177.914 176.300 0.126 0.000 1.050 14 D CA 0.469 54.450 54.000 -0.032 0.000 0.856 14 D CB 0.225 41.014 40.800 -0.018 0.000 0.922 14 D HN 0.181 nan 8.370 nan 0.000 0.518 15 A N 1.405 124.291 122.820 0.111 0.000 1.892 15 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 15 A C 2.316 179.975 177.584 0.124 0.000 1.188 15 A CA 2.247 54.405 52.037 0.202 0.000 0.631 15 A CB -0.517 18.563 19.000 0.134 0.000 0.822 15 A HN 0.278 nan 8.150 nan 0.000 0.447 16 A N -0.384 122.471 122.820 0.059 0.000 1.897 16 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 16 A C 2.334 179.931 177.584 0.023 0.000 1.181 16 A CA 1.939 53.991 52.037 0.024 0.000 0.620 16 A CB -1.204 17.802 19.000 0.010 0.000 0.821 16 A HN 1.213 nan 8.150 nan 0.000 0.443 17 V N -2.324 117.610 119.914 0.032 0.000 2.515 17 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 17 V C 2.066 178.189 176.094 0.049 0.000 1.058 17 V CA 2.745 65.068 62.300 0.039 0.000 1.064 17 V CB -1.686 30.156 31.823 0.030 0.000 0.675 17 V HN 0.414 nan 8.190 nan 0.000 0.461 18 T N 1.201 115.760 114.554 0.009 0.000 2.812 18 T HA 0.065 4.415 4.350 -0.000 0.000 0.264 18 T C 2.195 176.883 174.700 -0.020 0.000 1.042 18 T CA 1.789 63.797 62.100 -0.152 0.000 1.140 18 T CB -0.544 68.097 68.868 -0.379 0.000 0.870 18 T HN 0.755 nan 8.240 nan 0.000 0.445 19 A N 1.397 124.222 122.820 0.008 0.000 1.972 19 A HA 0.215 4.534 4.320 -0.000 0.000 0.219 19 A C 2.593 180.144 177.584 -0.055 0.000 1.169 19 A CA 1.677 53.577 52.037 -0.229 0.000 0.635 19 A CB -0.947 17.833 19.000 -0.367 0.000 0.810 19 A HN 0.498 nan 8.150 nan 0.000 0.446 20 A N -0.216 122.617 122.820 0.021 0.000 1.930 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 20 A C 2.068 179.746 177.584 0.157 0.000 1.175 20 A CA 1.373 53.452 52.037 0.070 0.000 0.627 20 A CB -0.507 18.537 19.000 0.073 0.000 0.815 20 A HN 0.474 nan 8.150 nan 0.000 0.443 21 I N -1.766 118.951 120.570 0.245 0.000 2.315 21 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 21 I C 2.293 178.579 176.117 0.283 0.000 1.117 21 I CA 1.319 62.833 61.300 0.357 0.000 1.404 21 I CB -0.247 38.032 38.000 0.465 0.000 1.071 21 I HN 0.498 nan 8.210 nan 0.000 0.419 22 F N 1.448 121.476 119.950 0.130 0.000 2.084 22 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 22 F C 2.484 178.120 175.800 -0.274 0.000 1.111 22 F CA 1.986 59.922 58.000 -0.106 0.000 1.224 22 F CB -0.389 38.578 39.000 -0.055 0.000 0.991 22 F HN -0.051 nan 8.300 nan 0.000 0.471 23 V N 0.163 119.979 119.914 -0.163 0.000 2.427 23 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 23 V C 2.268 178.189 176.094 -0.288 0.000 1.051 23 V CA 1.694 63.808 62.300 -0.310 0.000 1.048 23 V CB -1.577 30.162 31.823 -0.140 0.000 0.666 23 V HN 0.393 nan 8.190 nan 0.000 0.456 24 A N 0.039 122.748 122.820 -0.186 0.000 1.930 24 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 24 A C 2.558 179.970 177.584 -0.287 0.000 1.175 24 A CA 2.081 53.984 52.037 -0.223 0.000 0.627 24 A CB -1.015 17.841 19.000 -0.240 0.000 0.815 24 A HN 0.645 nan 8.150 nan 0.000 0.443 25 S N -0.339 115.204 115.700 -0.262 0.000 2.356 25 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 25 S C 1.896 176.300 174.600 -0.326 0.000 1.032 25 S CA 1.527 59.593 58.200 -0.224 0.000 1.005 25 S CB -0.490 62.677 63.200 -0.055 0.000 0.867 25 S HN 0.490 nan 8.310 nan 0.000 0.449 26 I N 1.300 121.549 120.570 -0.535 0.000 2.163 26 I HA -0.096 4.073 4.170 -0.000 0.000 0.240 26 I C 2.437 178.295 176.117 -0.431 0.000 1.081 26 I CA 1.206 62.057 61.300 -0.748 0.000 1.353 26 I CB -0.306 36.971 38.000 -1.205 0.000 1.054 26 I HN 0.273 nan 8.210 nan 0.000 0.407 27 E N 0.467 120.469 120.200 -0.330 0.000 2.418 27 E HA -0.155 4.194 4.350 -0.000 0.000 0.197 27 E C 1.768 178.283 176.600 -0.142 0.000 1.026 27 E CA 0.819 57.100 56.400 -0.198 0.000 0.862 27 E CB 0.041 29.643 29.700 -0.164 0.000 0.799 27 E HN 0.660 nan 8.360 nan 0.000 0.518 28 Q N -0.631 119.072 119.800 -0.161 0.000 2.316 28 Q HA 0.213 4.553 4.340 -0.000 0.000 0.235 28 Q C 1.657 177.600 176.000 -0.095 0.000 0.863 28 Q CA 0.078 55.810 55.803 -0.118 0.000 0.939 28 Q CB 0.770 29.429 28.738 -0.132 0.000 1.108 28 Q HN 0.154 nan 8.270 nan 0.000 0.522 29 L N 0.044 121.199 121.223 -0.113 0.000 2.766 29 L HA 0.171 4.511 4.340 -0.000 0.000 0.242 29 L C 1.385 178.251 176.870 -0.007 0.000 1.136 29 L CA 0.483 55.281 54.840 -0.069 0.000 0.933 29 L CB 0.666 42.671 42.059 -0.090 0.000 1.241 29 L HN 0.138 nan 8.230 nan 0.000 0.522 30 T N -4.802 109.760 114.554 0.013 0.000 3.084 30 T HA 0.287 4.637 4.350 -0.000 0.000 0.270 30 T C 1.610 176.438 174.700 0.213 0.000 1.008 30 T CA 0.455 62.659 62.100 0.173 0.000 0.900 30 T CB 0.653 69.645 68.868 0.207 0.000 1.084 30 T HN 0.090 nan 8.240 nan 0.000 0.538 31 A N 2.284 125.164 122.820 0.101 0.000 1.972 31 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 31 A C 1.966 179.591 177.584 0.068 0.000 1.169 31 A CA 1.510 53.597 52.037 0.082 0.000 0.635 31 A CB -0.559 18.462 19.000 0.036 0.000 0.810 31 A HN 0.477 nan 8.150 nan 0.000 0.446 32 D N -0.094 120.338 120.400 0.055 0.000 2.347 32 D HA -0.033 4.606 4.640 -0.000 0.000 0.215 32 D C 0.598 176.888 176.300 -0.017 0.000 0.976 32 D CA 0.906 54.919 54.000 0.020 0.000 0.884 32 D CB -0.051 40.760 40.800 0.018 0.000 0.915 32 D HN 0.566 nan 8.370 nan 0.000 0.526 33 D N -1.380 119.006 120.400 -0.024 0.000 2.498 33 D HA 0.026 4.666 4.640 -0.000 0.000 0.223 33 D C -0.248 175.714 176.300 -0.564 0.000 1.125 33 D CA 0.015 53.857 54.000 -0.263 0.000 0.835 33 D CB 1.148 41.776 40.800 -0.287 0.000 1.086 33 D HN 0.188 nan 8.370 nan 0.000 0.510 34 Y N 1.189 121.549 120.300 0.099 0.000 2.421 34 Y HA 0.194 4.743 4.550 -0.001 0.000 0.339 34 Y C 0.401 176.352 175.900 0.086 0.000 0.996 34 Y CA -1.134 57.036 58.100 0.116 0.000 1.046 34 Y CB 1.740 40.326 38.460 0.209 0.000 1.226 34 Y HN -0.247 nan 8.280 nan 0.000 0.445 35 S N 1.023 116.842 115.700 0.198 0.000 2.603 35 S HA 0.137 4.607 4.470 -0.000 0.000 0.268 35 S C 0.961 175.640 174.600 0.130 0.000 1.317 35 S CA -0.677 57.598 58.200 0.125 0.000 1.012 35 S CB 1.176 64.424 63.200 0.081 0.000 0.926 35 S HN 0.799 nan 8.310 nan 0.000 0.539 36 E N 1.108 121.357 120.200 0.081 0.000 2.114 36 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 36 E C 1.813 178.453 176.600 0.066 0.000 1.008 36 E CA 1.871 58.308 56.400 0.061 0.000 0.810 36 E CB -0.181 29.540 29.700 0.034 0.000 0.739 36 E HN 0.795 nan 8.360 nan 0.000 0.456 37 E N 0.166 120.407 120.200 0.068 0.000 2.107 37 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 37 E C 2.222 178.880 176.600 0.097 0.000 0.982 37 E CA 0.549 56.987 56.400 0.064 0.000 0.809 37 E CB -0.010 29.717 29.700 0.045 0.000 0.756 37 E HN 0.327 nan 8.360 nan 0.000 0.459 38 Q N 0.587 120.472 119.800 0.141 0.000 2.050 38 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 38 Q C 2.203 178.331 176.000 0.215 0.000 0.980 38 Q CA 1.366 57.287 55.803 0.197 0.000 0.840 38 Q CB -0.099 28.823 28.738 0.305 0.000 0.898 38 Q HN 0.326 nan 8.270 nan 0.000 0.424 39 Q N 0.248 120.165 119.800 0.195 0.000 2.135 39 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 39 Q C 2.018 178.052 176.000 0.057 0.000 0.981 39 Q CA 0.924 56.800 55.803 0.121 0.000 0.856 39 Q CB 0.000 28.765 28.738 0.045 0.000 0.902 39 Q HN 0.333 nan 8.270 nan 0.000 0.425 40 E N 0.313 120.549 120.200 0.060 0.000 2.047 40 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 40 E C 1.979 178.624 176.600 0.075 0.000 0.987 40 E CA 1.069 57.492 56.400 0.038 0.000 0.799 40 E CB -0.026 29.694 29.700 0.032 0.000 0.752 40 E HN 0.338 nan 8.360 nan 0.000 0.449 41 A N 1.175 124.063 122.820 0.114 0.000 1.873 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 41 A C 1.932 179.648 177.584 0.220 0.000 1.186 41 A CA 1.274 53.393 52.037 0.137 0.000 0.616 41 A CB -1.019 18.055 19.000 0.124 0.000 0.823 41 A HN 0.443 nan 8.150 nan 0.000 0.442 42 W N 0.908 122.206 121.300 -0.003 0.000 2.315 42 W HA -0.226 4.434 4.660 -0.000 0.000 0.323 42 W C 2.495 179.022 176.519 0.013 0.000 1.233 42 W CA 2.049 59.386 57.345 -0.014 0.000 1.267 42 W CB -0.989 28.392 29.460 -0.133 0.000 1.160 42 W HN 0.385 nan 8.180 nan 0.000 0.474 43 A N 0.217 123.053 122.820 0.027 0.000 2.019 43 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 43 A C 2.145 179.812 177.584 0.138 0.000 1.164 43 A CA 2.649 54.626 52.037 -0.101 0.000 0.644 43 A CB -1.357 17.511 19.000 -0.220 0.000 0.805 43 A HN 0.421 nan 8.150 nan 0.000 0.449 44 S N -0.147 115.629 115.700 0.127 0.000 2.547 44 S HA 0.159 4.629 4.470 -0.000 0.000 0.235 44 S C 1.773 176.437 174.600 0.108 0.000 0.980 44 S CA 1.004 59.257 58.200 0.088 0.000 0.941 44 S CB -0.468 62.776 63.200 0.074 0.000 0.763 44 S HN 0.830 nan 8.310 nan 0.000 0.532 45 A N 1.391 124.341 122.820 0.217 0.000 2.015 45 A HA 0.381 4.701 4.320 -0.000 0.000 0.219 45 A C 2.347 179.917 177.584 -0.023 0.000 1.163 45 A CA 1.251 53.398 52.037 0.183 0.000 0.646 45 A CB -1.134 18.072 19.000 0.343 0.000 0.806 45 A HN 0.938 nan 8.150 nan 0.000 0.448 46 A N -0.496 122.165 122.820 -0.264 0.000 2.235 46 A HA 0.040 4.359 4.320 -0.000 0.000 0.208 46 A C 1.440 178.837 177.584 -0.313 0.000 1.172 46 A CA 1.206 52.791 52.037 -0.754 0.000 0.786 46 A CB -0.353 18.101 19.000 -0.910 0.000 0.804 46 A HN 0.411 nan 8.150 nan 0.000 0.479 47 D N 1.127 121.452 120.400 -0.125 0.000 2.097 47 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 47 D C -0.175 176.105 176.300 -0.032 0.000 0.984 47 D CA 1.135 55.100 54.000 -0.058 0.000 0.826 47 D CB -0.453 40.338 40.800 -0.015 0.000 0.973 47 D HN 0.507 nan 8.370 nan 0.000 0.460 48 D N 1.435 121.834 120.400 -0.002 0.000 2.455 48 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 48 D C 0.953 177.279 176.300 0.044 0.000 1.224 48 D CA 0.054 54.069 54.000 0.025 0.000 0.999 48 D CB 0.347 41.173 40.800 0.044 0.000 1.072 48 D HN 0.208 nan 8.370 nan 0.000 0.514 49 E N 1.501 121.716 120.200 0.025 0.000 2.058 49 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 49 E C 2.037 178.687 176.600 0.083 0.000 0.997 49 E CA 1.169 57.597 56.400 0.047 0.000 0.801 49 E CB -0.015 29.695 29.700 0.018 0.000 0.746 49 E HN 0.539 nan 8.360 nan 0.000 0.450 50 A N 1.651 124.503 122.820 0.053 0.000 1.902 50 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 50 A C 2.090 179.699 177.584 0.041 0.000 1.181 50 A CA 1.727 53.790 52.037 0.043 0.000 0.623 50 A CB -0.343 18.673 19.000 0.027 0.000 0.818 50 A HN 0.082 nan 8.150 nan 0.000 0.443 51 K N -1.964 118.465 120.400 0.048 0.000 2.116 51 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 51 K C 1.774 178.390 176.600 0.027 0.000 1.052 51 K CA 0.955 57.261 56.287 0.032 0.000 0.952 51 K CB -0.261 32.262 32.500 0.038 0.000 0.729 51 K HN 0.348 nan 8.250 nan 0.000 0.446 52 F N 1.567 121.460 119.950 -0.096 0.000 2.102 52 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 52 F C 2.047 177.745 175.800 -0.169 0.000 1.105 52 F CA 1.750 59.648 58.000 -0.170 0.000 1.239 52 F CB -0.456 38.410 39.000 -0.223 0.000 0.991 52 F HN 0.092 nan 8.300 nan 0.000 0.474 53 A N 0.174 122.987 122.820 -0.011 0.000 1.902 53 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 53 A C 2.380 179.923 177.584 -0.067 0.000 1.181 53 A CA 1.695 53.712 52.037 -0.033 0.000 0.623 53 A CB -1.548 17.516 19.000 0.106 0.000 0.818 53 A HN 0.490 nan 8.150 nan 0.000 0.443 54 A N -0.296 122.495 122.820 -0.049 0.000 1.933 54 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 54 A C 2.250 179.778 177.584 -0.092 0.000 1.175 54 A CA 1.720 53.732 52.037 -0.042 0.000 0.628 54 A CB -0.499 18.488 19.000 -0.022 0.000 0.814 54 A HN 0.567 nan 8.150 nan 0.000 0.444 55 R N -0.971 119.429 120.500 -0.168 0.000 2.081 55 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 55 R C 1.813 177.973 176.300 -0.233 0.000 1.131 55 R CA 1.463 57.447 56.100 -0.192 0.000 0.960 55 R CB -0.331 29.824 30.300 -0.242 0.000 0.856 55 R HN 0.385 nan 8.270 nan 0.000 0.436 56 L N 0.675 121.665 121.223 -0.387 0.000 2.005 56 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 56 L C 2.586 179.334 176.870 -0.203 0.000 1.072 56 L CA 2.230 56.780 54.840 -0.484 0.000 0.744 56 L CB -0.887 40.535 42.059 -1.061 0.000 0.895 56 L HN 0.317 nan 8.230 nan 0.000 0.433 57 S N -1.517 114.177 115.700 -0.011 0.000 2.453 57 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 57 S C 1.795 176.435 174.600 0.066 0.000 1.005 57 S CA 0.719 59.020 58.200 0.168 0.000 0.949 57 S CB -0.647 62.666 63.200 0.188 0.000 0.774 57 S HN 0.364 nan 8.310 nan 0.000 0.510 58 G N -0.016 108.789 108.800 0.009 0.000 3.088 58 G HA2 0.356 4.316 3.960 -0.000 0.000 0.217 58 G HA3 0.356 4.316 3.960 -0.000 0.000 0.217 58 G C 0.398 175.299 174.900 0.001 0.000 1.159 58 G CA -0.380 44.722 45.100 0.003 0.000 0.760 58 G HN 0.511 nan 8.290 nan 0.000 0.550 59 Q N -0.877 118.921 119.800 -0.003 0.000 2.576 59 Q HA 0.587 4.926 4.340 -0.000 0.000 0.249 59 Q C -0.627 175.394 176.000 0.036 0.000 1.041 59 Q CA -0.846 54.963 55.803 0.009 0.000 0.928 59 Q CB 1.706 30.439 28.738 -0.009 0.000 1.302 59 Q HN 0.040 nan 8.270 nan 0.000 0.504 60 L N 1.697 122.950 121.223 0.050 0.000 2.270 60 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 60 L C -0.736 176.184 176.870 0.083 0.000 1.059 60 L CA -0.251 54.630 54.840 0.068 0.000 0.839 60 L CB 0.516 42.615 42.059 0.066 0.000 1.221 60 L HN 0.482 nan 8.230 nan 0.000 0.431 61 T N 4.412 119.027 114.554 0.101 0.000 2.786 61 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 61 T C -0.106 174.699 174.700 0.176 0.000 0.992 61 T CA -0.402 61.771 62.100 0.123 0.000 0.954 61 T CB 1.659 70.529 68.868 0.004 0.000 0.934 61 T HN 0.269 nan 8.240 nan 0.000 0.440 62 L N 3.530 124.864 121.223 0.185 0.000 2.334 62 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 62 L C -0.446 176.557 176.870 0.222 0.000 1.014 62 L CA -1.038 53.906 54.840 0.173 0.000 0.815 62 L CB 1.740 43.876 42.059 0.129 0.000 1.268 62 L HN 0.501 nan 8.230 nan 0.000 0.428 63 I N 2.185 122.868 120.570 0.189 0.000 2.378 63 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 63 I C 0.113 176.306 176.117 0.125 0.000 0.992 63 I CA -0.530 60.887 61.300 0.194 0.000 1.154 63 I CB 1.956 40.057 38.000 0.168 0.000 1.315 63 I HN 0.622 nan 8.210 nan 0.000 0.448 64 A N 4.876 127.767 122.820 0.118 0.000 2.328 64 A HA 0.665 4.985 4.320 -0.000 0.000 0.284 64 A C 0.141 177.736 177.584 0.018 0.000 1.160 64 A CA -0.271 51.802 52.037 0.061 0.000 0.818 64 A CB 0.270 19.302 19.000 0.053 0.000 1.087 64 A HN 0.728 nan 8.150 nan 0.000 0.504 65 T N 0.560 115.111 114.554 -0.005 0.000 2.885 65 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 65 T C -0.511 174.151 174.700 -0.063 0.000 1.019 65 T CA -0.643 61.431 62.100 -0.045 0.000 1.010 65 T CB 1.098 69.951 68.868 -0.025 0.000 1.022 65 T HN 0.434 nan 8.240 nan 0.000 0.466 66 L N 2.502 123.658 121.223 -0.112 0.000 2.410 66 L HA 0.395 4.734 4.340 -0.000 0.000 0.270 66 L C -0.281 176.552 176.870 -0.062 0.000 0.983 66 L CA -1.181 53.611 54.840 -0.079 0.000 0.822 66 L CB 2.093 44.092 42.059 -0.100 0.000 1.285 66 L HN 0.672 nan 8.230 nan 0.000 0.409 67 Q N 1.559 121.346 119.800 -0.022 0.000 2.408 67 Q HA -0.261 4.079 4.340 -0.000 0.000 0.290 67 Q C 1.013 177.000 176.000 -0.021 0.000 1.221 67 Q CA 1.150 56.946 55.803 -0.011 0.000 0.895 67 Q CB -2.288 26.452 28.738 0.002 0.000 1.241 67 Q HN 1.175 nan 8.270 nan 0.000 0.494 68 G N -2.166 106.618 108.800 -0.027 0.000 2.168 68 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 68 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 68 G C 0.098 174.974 174.900 -0.040 0.000 0.977 68 G CA 0.323 45.407 45.100 -0.026 0.000 0.659 68 G HN 0.902 nan 8.290 nan 0.000 0.533 69 V N 1.498 121.371 119.914 -0.067 0.000 2.407 69 V HA 0.655 4.774 4.120 -0.000 0.000 0.278 69 V C -1.996 174.020 176.094 -0.131 0.000 1.037 69 V CA -2.296 59.947 62.300 -0.094 0.000 0.900 69 V CB 1.546 33.306 31.823 -0.105 0.000 0.983 69 V HN 0.054 nan 8.190 nan 0.000 0.459 70 P HA 0.118 nan 4.420 nan 0.000 0.267 70 P C 0.205 177.436 177.300 -0.116 0.000 1.209 70 P CA 0.287 63.355 63.100 -0.054 0.000 0.763 70 P CB 0.843 32.550 31.700 0.011 0.000 0.816 71 V N 0.990 120.833 119.914 -0.119 0.000 3.398 71 V HA 0.681 4.800 4.120 -0.000 0.000 0.298 71 V C 0.386 176.523 176.094 0.071 0.000 1.496 71 V CA 0.402 62.588 62.300 -0.190 0.000 1.044 71 V CB 0.159 31.644 31.823 -0.563 0.000 0.880 71 V HN 0.617 nan 8.190 nan 0.000 0.443 72 G N 0.760 109.648 108.800 0.146 0.000 2.411 72 G HA2 0.588 4.547 3.960 -0.000 0.000 0.295 72 G HA3 0.588 4.547 3.960 -0.000 0.000 0.295 72 G C -1.621 173.467 174.900 0.313 0.000 1.542 72 G CA -0.085 45.138 45.100 0.206 0.000 0.814 72 G HN 1.093 nan 8.290 nan 0.000 0.557 73 F N -0.809 119.219 119.950 0.130 0.000 2.668 73 F HA 0.959 5.485 4.527 -0.001 0.000 0.309 73 F C -0.465 175.413 175.800 0.130 0.000 1.117 73 F CA -1.101 56.971 58.000 0.121 0.000 0.951 73 F CB 1.472 40.543 39.000 0.119 0.000 1.323 73 F HN 1.354 nan 8.300 nan 0.000 0.451 74 A N 1.103 123.980 122.820 0.095 0.000 2.587 74 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 74 A C -1.510 176.161 177.584 0.145 0.000 1.087 74 A CA -0.674 51.362 52.037 -0.002 0.000 0.692 74 A CB 1.644 20.642 19.000 -0.002 0.000 1.291 74 A HN 1.120 nan 8.150 nan 0.000 0.407 75 S N 0.006 115.774 115.700 0.114 0.000 2.677 75 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 75 S C -1.571 173.087 174.600 0.096 0.000 1.159 75 S CA -0.386 57.884 58.200 0.116 0.000 1.001 75 S CB 0.842 64.114 63.200 0.120 0.000 1.032 75 S HN 1.153 nan 8.310 nan 0.000 0.487 76 L N 5.132 126.409 121.223 0.090 0.000 2.275 76 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 76 L C -0.209 176.709 176.870 0.080 0.000 1.046 76 L CA -0.049 54.847 54.840 0.093 0.000 0.805 76 L CB 0.836 42.949 42.059 0.090 0.000 1.193 76 L HN 0.624 nan 8.230 nan 0.000 0.426 77 K N 4.678 125.136 120.400 0.097 0.000 2.159 77 K HA 0.674 4.994 4.320 -0.000 0.000 0.266 77 K C 0.507 177.173 176.600 0.110 0.000 0.975 77 K CA 0.200 56.529 56.287 0.069 0.000 0.865 77 K CB 0.908 33.420 32.500 0.020 0.000 1.087 77 K HN 0.912 nan 8.250 nan 0.000 0.446 78 G N 4.369 113.212 108.800 0.072 0.000 2.578 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.275 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.275 78 G C -1.474 173.484 174.900 0.096 0.000 1.271 78 G CA -0.066 45.085 45.100 0.086 0.000 0.941 78 G HN 0.592 nan 8.290 nan 0.000 0.564 79 P HA 0.088 nan 4.420 nan 0.000 0.218 79 P C 0.723 178.056 177.300 0.054 0.000 1.152 79 P CA 2.366 65.504 63.100 0.063 0.000 0.826 79 P CB 0.001 31.728 31.700 0.046 0.000 0.790 80 D N -3.569 116.865 120.400 0.056 0.000 2.562 80 D HA 0.061 4.701 4.640 -0.000 0.000 0.246 80 D C -0.410 175.800 176.300 -0.150 0.000 1.347 80 D CA -0.406 53.566 54.000 -0.048 0.000 0.800 80 D CB -1.283 39.449 40.800 -0.114 0.000 1.111 80 D HN 0.134 nan 8.370 nan 0.000 0.508 81 H N 0.681 119.769 119.070 0.031 0.000 2.519 81 H HA 0.442 4.998 4.556 -0.001 0.000 0.316 81 H C 0.152 175.500 175.328 0.034 0.000 1.065 81 H CA -0.498 55.564 56.048 0.024 0.000 1.264 81 H CB 1.531 31.299 29.762 0.009 0.000 1.413 81 H HN 0.008 nan 8.280 nan 0.000 0.465 82 I N 3.355 123.992 120.570 0.112 0.000 2.389 82 I HA -0.015 4.154 4.170 -0.000 0.000 0.295 82 I C 0.465 176.626 176.117 0.072 0.000 1.117 82 I CA 0.083 61.435 61.300 0.087 0.000 1.317 82 I CB -0.052 37.980 38.000 0.054 0.000 1.431 82 I HN 0.649 nan 8.210 nan 0.000 0.521 86 Y N 3.547 123.548 120.300 -0.498 0.000 2.315 86 Y HA 0.489 5.039 4.550 -0.001 0.000 0.324 86 Y C -0.171 175.612 175.900 -0.196 0.000 1.062 86 Y CA -0.730 57.166 58.100 -0.339 0.000 1.159 86 Y CB 2.216 40.518 38.460 -0.262 0.000 1.145 86 Y HN 0.141 nan 8.280 nan 0.000 0.442 87 V N 3.185 123.083 119.914 -0.027 0.000 2.472 87 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 87 V C 0.313 176.486 176.094 0.131 0.000 1.037 87 V CA -0.901 61.432 62.300 0.056 0.000 0.908 87 V CB 1.174 32.987 31.823 -0.017 0.000 0.985 87 V HN 0.722 nan 8.190 nan 0.000 0.454 88 H N 7.494 126.653 119.070 0.148 0.000 3.001 88 H HA 0.050 4.606 4.556 -0.001 0.000 0.334 88 H C -1.528 173.883 175.328 0.138 0.000 1.034 88 H CA -0.948 55.206 56.048 0.175 0.000 1.420 88 H CB 1.889 31.817 29.762 0.278 0.000 1.405 88 H HN 0.390 nan 8.280 nan 0.000 0.593 89 P HA -0.143 nan 4.420 nan 0.000 0.218 89 P C 0.694 177.986 177.300 -0.014 0.000 1.148 89 P CA 1.068 64.089 63.100 -0.131 0.000 0.822 89 P CB 0.357 31.919 31.700 -0.229 0.000 0.784 90 D N -1.759 118.723 120.400 0.136 0.000 2.371 90 D HA -0.085 4.554 4.640 -0.000 0.000 0.221 90 D C 0.631 176.673 176.300 -0.431 0.000 0.986 90 D CA 0.944 54.879 54.000 -0.108 0.000 0.899 90 D CB -0.232 40.489 40.800 -0.133 0.000 0.902 90 D HN 0.368 nan 8.370 nan 0.000 0.530 91 Y N -0.407 119.971 120.300 0.130 0.000 2.707 91 Y HA 0.129 4.679 4.550 -0.000 0.000 0.249 91 Y C 0.634 176.560 175.900 0.043 0.000 1.166 91 Y CA -0.637 57.510 58.100 0.078 0.000 1.184 91 Y CB 0.341 38.852 38.460 0.085 0.000 1.240 91 Y HN -0.257 nan 8.280 nan 0.000 0.547 92 V N -1.664 118.314 119.914 0.106 0.000 3.133 92 V HA 0.694 4.814 4.120 -0.000 0.000 0.305 92 V C 1.280 177.398 176.094 0.041 0.000 1.084 92 V CA -0.043 62.286 62.300 0.048 0.000 1.089 92 V CB 0.787 32.608 31.823 -0.002 0.000 1.073 92 V HN 0.563 nan 8.190 nan 0.000 0.477 93 G N 2.470 111.291 108.800 0.034 0.000 2.198 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 93 G C 0.512 175.444 174.900 0.054 0.000 1.025 93 G CA 0.739 45.864 45.100 0.041 0.000 0.769 93 G HN 0.945 nan 8.290 nan 0.000 0.507 94 R N 0.165 120.707 120.500 0.070 0.000 2.600 94 R HA 0.230 4.569 4.340 -0.000 0.000 0.392 94 R C 1.244 177.589 176.300 0.075 0.000 1.032 94 R CA 0.286 56.434 56.100 0.080 0.000 1.139 94 R CB 0.360 30.729 30.300 0.115 0.000 1.400 94 R HN 0.494 nan 8.270 nan 0.000 0.566 95 D N -0.514 119.929 120.400 0.072 0.000 2.955 95 D HA -0.180 4.460 4.640 -0.000 0.000 0.226 95 D C 0.462 176.805 176.300 0.072 0.000 1.178 95 D CA 0.889 54.935 54.000 0.076 0.000 0.808 95 D CB -1.607 39.231 40.800 0.062 0.000 1.099 95 D HN 0.125 nan 8.370 nan 0.000 0.421 96 V N 0.641 120.593 119.914 0.062 0.000 2.261 96 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 96 V C 3.049 179.159 176.094 0.026 0.000 1.047 96 V CA 2.568 64.896 62.300 0.046 0.000 1.015 96 V CB -1.037 30.814 31.823 0.048 0.000 0.642 96 V HN 0.523 nan 8.190 nan 0.000 0.446 97 G N -0.369 108.420 108.800 -0.018 0.000 2.476 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 97 G C 1.697 176.677 174.900 0.134 0.000 1.164 97 G CA 1.775 46.816 45.100 -0.098 0.000 0.768 97 G HN 0.470 nan 8.290 nan 0.000 0.560 98 T N 0.895 115.592 114.554 0.239 0.000 2.684 98 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 98 T C 2.640 177.404 174.700 0.106 0.000 1.036 98 T CA 1.870 64.079 62.100 0.182 0.000 1.148 98 T CB -0.626 68.299 68.868 0.095 0.000 0.863 98 T HN 0.322 nan 8.240 nan 0.000 0.436 99 T N 2.436 117.039 114.554 0.082 0.000 2.684 99 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 99 T C 1.995 176.737 174.700 0.070 0.000 1.036 99 T CA 0.981 63.120 62.100 0.065 0.000 1.148 99 T CB -0.529 68.371 68.868 0.055 0.000 0.863 99 T HN 0.226 nan 8.240 nan 0.000 0.436 100 L N 0.285 121.549 121.223 0.067 0.000 2.017 100 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 100 L C 2.453 179.376 176.870 0.088 0.000 1.073 100 L CA 0.940 55.820 54.840 0.066 0.000 0.745 100 L CB -0.483 41.596 42.059 0.034 0.000 0.894 100 L HN 0.238 nan 8.230 nan 0.000 0.432 101 I N -0.352 120.285 120.570 0.112 0.000 2.252 101 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 101 I C 2.172 178.376 176.117 0.145 0.000 1.102 101 I CA 1.263 62.657 61.300 0.157 0.000 1.385 101 I CB -1.289 36.840 38.000 0.215 0.000 1.064 101 I HN 0.254 nan 8.210 nan 0.000 0.414 102 D N 1.367 121.834 120.400 0.111 0.000 2.133 102 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 102 D C 2.277 178.625 176.300 0.080 0.000 0.997 102 D CA 1.743 55.795 54.000 0.086 0.000 0.840 102 D CB -0.118 40.719 40.800 0.062 0.000 0.947 102 D HN 0.321 nan 8.370 nan 0.000 0.452 103 A N 0.622 123.489 122.820 0.078 0.000 1.902 103 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 103 A C 2.417 180.048 177.584 0.079 0.000 1.181 103 A CA 0.900 52.980 52.037 0.072 0.000 0.623 103 A CB -0.698 18.344 19.000 0.070 0.000 0.818 103 A HN 0.217 nan 8.150 nan 0.000 0.443 104 L N -0.741 120.539 121.223 0.097 0.000 2.093 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 104 L C 2.556 179.486 176.870 0.102 0.000 1.085 104 L CA 1.625 56.527 54.840 0.104 0.000 0.755 104 L CB -0.739 41.395 42.059 0.125 0.000 0.904 104 L HN 0.508 nan 8.230 nan 0.000 0.435 105 E N 0.277 120.545 120.200 0.112 0.000 2.106 105 E HA -0.253 4.096 4.350 -0.000 0.000 0.192 105 E C 2.103 178.738 176.600 0.057 0.000 0.984 105 E CA 0.996 57.450 56.400 0.091 0.000 0.806 105 E CB -0.032 29.727 29.700 0.098 0.000 0.750 105 E HN 0.358 nan 8.360 nan 0.000 0.458 106 K N 0.865 121.298 120.400 0.055 0.000 2.026 106 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 106 K C 2.146 178.770 176.600 0.039 0.000 1.048 106 K CA 0.844 57.155 56.287 0.041 0.000 0.929 106 K CB -0.044 32.480 32.500 0.040 0.000 0.713 106 K HN 0.004 nan 8.250 nan 0.000 0.439 107 L N 1.014 122.266 121.223 0.048 0.000 2.042 107 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 107 L C 2.304 179.200 176.870 0.043 0.000 1.076 107 L CA 2.084 56.952 54.840 0.047 0.000 0.749 107 L CB -0.860 41.233 42.059 0.057 0.000 0.893 107 L HN 0.316 nan 8.230 nan 0.000 0.432 108 A N -1.318 121.531 122.820 0.047 0.000 1.898 108 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 108 A C 2.360 179.959 177.584 0.025 0.000 1.183 108 A CA 1.144 53.205 52.037 0.040 0.000 0.622 108 A CB -1.253 17.775 19.000 0.047 0.000 0.824 108 A HN 0.440 nan 8.150 nan 0.000 0.444 109 G N -0.050 108.763 108.800 0.022 0.000 2.446 109 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 109 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 109 G C 1.624 176.532 174.900 0.013 0.000 1.168 109 G CA 1.319 46.425 45.100 0.011 0.000 0.771 109 G HN 0.875 nan 8.290 nan 0.000 0.551 110 A N -0.173 122.658 122.820 0.018 0.000 2.259 110 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 110 A C 1.883 179.477 177.584 0.018 0.000 1.178 110 A CA 0.624 52.672 52.037 0.017 0.000 0.734 110 A CB -0.114 18.898 19.000 0.021 0.000 0.774 110 A HN 0.372 nan 8.150 nan 0.000 0.481 111 R N -1.712 118.800 120.500 0.019 0.000 2.816 111 R HA 0.344 4.684 4.340 -0.000 0.000 0.382 111 R C 1.122 177.431 176.300 0.015 0.000 1.140 111 R CA 0.338 56.449 56.100 0.019 0.000 1.050 111 R CB 0.166 30.481 30.300 0.026 0.000 1.396 111 R HN 0.511 nan 8.270 nan 0.000 0.583 112 G N 1.085 109.891 108.800 0.010 0.000 2.458 112 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.237 112 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.237 112 G C 0.527 175.427 174.900 -0.000 0.000 1.113 112 G CA 0.023 45.126 45.100 0.005 0.000 0.655 112 G HN 0.602 nan 8.290 nan 0.000 0.513 113 A N 0.112 122.933 122.820 0.001 0.000 2.587 113 A HA 0.507 4.826 4.320 -0.000 0.000 0.235 113 A C 1.411 178.984 177.584 -0.018 0.000 1.044 113 A CA 1.290 53.322 52.037 -0.009 0.000 0.754 113 A CB 0.069 19.065 19.000 -0.006 0.000 0.968 113 A HN 1.118 nan 8.150 nan 0.000 0.509 114 L N 1.622 122.828 121.223 -0.029 0.000 2.685 114 L HA 0.330 4.669 4.340 -0.000 0.000 0.235 114 L C -0.050 176.787 176.870 -0.056 0.000 1.070 114 L CA 0.330 55.148 54.840 -0.037 0.000 0.888 114 L CB 0.037 42.077 42.059 -0.032 0.000 1.203 114 L HN 0.598 nan 8.230 nan 0.000 0.499 115 I N 1.219 121.751 120.570 -0.063 0.000 2.466 115 I HA 0.239 4.408 4.170 -0.000 0.000 0.279 115 I C -0.541 175.519 176.117 -0.095 0.000 1.033 115 I CA -0.194 61.054 61.300 -0.086 0.000 1.123 115 I CB 1.933 39.885 38.000 -0.079 0.000 1.237 115 I HN -0.017 nan 8.210 nan 0.000 0.460 116 L N 4.506 125.674 121.223 -0.092 0.000 2.426 116 L HA 0.348 4.687 4.340 -0.000 0.000 0.271 116 L C 0.390 177.245 176.870 -0.025 0.000 1.169 116 L CA 0.567 55.381 54.840 -0.043 0.000 0.836 116 L CB 1.439 43.523 42.059 0.041 0.000 1.112 116 L HN 0.566 nan 8.230 nan 0.000 0.465 117 T N 2.946 117.468 114.554 -0.053 0.000 2.909 117 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 117 T C -1.396 173.273 174.700 -0.052 0.000 1.073 117 T CA -0.446 61.616 62.100 -0.063 0.000 0.999 117 T CB 1.770 70.520 68.868 -0.196 0.000 1.098 117 T HN 0.351 nan 8.240 nan 0.000 0.477 118 V N 3.199 123.053 119.914 -0.100 0.000 2.888 118 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 118 V C -1.556 174.406 176.094 -0.221 0.000 1.114 118 V CA -0.783 61.365 62.300 -0.253 0.000 0.940 118 V CB 2.352 33.734 31.823 -0.736 0.000 1.021 118 V HN 0.976 nan 8.190 nan 0.000 0.426 119 D N 5.667 125.972 120.400 -0.159 0.000 2.479 119 D HA 0.505 5.145 4.640 -0.000 0.000 0.218 119 D C 0.281 176.480 176.300 -0.168 0.000 1.131 119 D CA 0.255 54.178 54.000 -0.128 0.000 0.916 119 D CB 1.451 42.207 40.800 -0.073 0.000 1.022 119 D HN 0.799 nan 8.370 nan 0.000 0.515 120 A N 1.955 124.654 122.820 -0.203 0.000 2.366 120 A HA 0.418 4.738 4.320 -0.000 0.000 0.272 120 A C 0.882 178.463 177.584 -0.005 0.000 1.135 120 A CA -0.594 51.354 52.037 -0.149 0.000 0.804 120 A CB 0.346 19.255 19.000 -0.152 0.000 1.064 120 A HN 0.442 nan 8.150 nan 0.000 0.499 121 S N 1.997 117.731 115.700 0.057 0.000 2.573 121 S HA 0.071 4.541 4.470 -0.000 0.000 0.277 121 S C 0.264 175.012 174.600 0.246 0.000 1.346 121 S CA 0.083 58.370 58.200 0.144 0.000 1.034 121 S CB 0.552 63.870 63.200 0.198 0.000 0.879 121 S HN 0.613 nan 8.310 nan 0.000 0.528 122 D N 1.482 122.076 120.400 0.323 0.000 2.178 122 D HA -0.135 4.504 4.640 -0.000 0.000 0.201 122 D C 1.858 178.257 176.300 0.164 0.000 0.980 122 D CA 1.480 55.575 54.000 0.157 0.000 0.842 122 D CB -0.368 40.415 40.800 -0.028 0.000 0.948 122 D HN 0.802 nan 8.370 nan 0.000 0.472 123 N N 0.619 119.473 118.700 0.255 0.000 2.354 123 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 123 N C 1.365 176.966 175.510 0.151 0.000 1.021 123 N CA 0.898 54.060 53.050 0.187 0.000 0.887 123 N CB -0.083 38.536 38.487 0.220 0.000 0.974 123 N HN 0.099 nan 8.380 nan 0.000 0.437 124 A N 0.139 123.072 122.820 0.189 0.000 2.308 124 A HA 0.598 4.917 4.320 -0.000 0.000 0.217 124 A C 2.241 180.028 177.584 0.339 0.000 1.216 124 A CA 0.493 52.645 52.037 0.191 0.000 0.864 124 A CB -0.213 18.896 19.000 0.181 0.000 0.902 124 A HN 0.354 nan 8.150 nan 0.000 0.499 125 A N 0.714 123.690 122.820 0.260 0.000 1.892 125 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 125 A C 1.941 179.657 177.584 0.220 0.000 1.188 125 A CA 2.243 54.420 52.037 0.233 0.000 0.631 125 A CB -0.447 18.636 19.000 0.137 0.000 0.822 125 A HN 0.544 nan 8.150 nan 0.000 0.447 126 E N -0.928 119.371 120.200 0.165 0.000 2.047 126 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 126 E C 1.665 178.326 176.600 0.102 0.000 0.987 126 E CA 1.386 57.855 56.400 0.114 0.000 0.799 126 E CB -0.516 29.233 29.700 0.082 0.000 0.752 126 E HN 0.538 nan 8.360 nan 0.000 0.449 127 F N 0.069 119.998 119.950 -0.035 0.000 2.063 127 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 127 F C 1.749 177.440 175.800 -0.182 0.000 1.105 127 F CA 2.049 59.956 58.000 -0.155 0.000 1.215 127 F CB -0.535 38.285 39.000 -0.299 0.000 0.972 127 F HN 0.097 nan 8.300 nan 0.000 0.483 128 F N 0.385 120.365 119.950 0.049 0.000 2.186 128 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 128 F C 2.574 178.366 175.800 -0.014 0.000 1.090 128 F CA 1.186 59.112 58.000 -0.124 0.000 1.307 128 F CB -1.347 37.550 39.000 -0.171 0.000 1.019 128 F HN 0.100 nan 8.300 nan 0.000 0.489 129 A N 0.003 122.934 122.820 0.186 0.000 1.933 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 129 A C 2.171 179.785 177.584 0.050 0.000 1.175 129 A CA 1.324 53.441 52.037 0.133 0.000 0.628 129 A CB -0.457 18.600 19.000 0.095 0.000 0.814 129 A HN 0.141 nan 8.150 nan 0.000 0.444 130 K N -0.384 119.991 120.400 -0.040 0.000 2.515 130 K HA -0.031 4.289 4.320 -0.000 0.000 0.196 130 K C 0.465 177.000 176.600 -0.109 0.000 1.038 130 K CA 0.488 56.720 56.287 -0.092 0.000 0.967 130 K CB 0.006 32.418 32.500 -0.147 0.000 0.780 130 K HN 0.372 nan 8.250 nan 0.000 0.483 131 R N -0.249 120.207 120.500 -0.073 0.000 2.652 131 R HA 0.167 4.507 4.340 -0.000 0.000 0.372 131 R C 0.726 177.090 176.300 0.107 0.000 1.104 131 R CA 0.254 56.345 56.100 -0.015 0.000 1.072 131 R CB 0.236 30.494 30.300 -0.070 0.000 1.367 131 R HN 0.281 nan 8.270 nan 0.000 0.577 132 G N 0.749 109.589 108.800 0.065 0.000 2.159 132 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 132 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 132 G C -0.314 174.557 174.900 -0.049 0.000 0.977 132 G CA -0.100 44.992 45.100 -0.013 0.000 0.652 132 G HN 0.313 nan 8.290 nan 0.000 0.531 133 Y N -0.134 120.186 120.300 0.033 0.000 2.377 133 Y HA 0.486 5.036 4.550 -0.000 0.000 0.330 133 Y C 0.780 176.694 175.900 0.023 0.000 1.108 133 Y CA -0.446 57.679 58.100 0.042 0.000 1.308 133 Y CB 1.505 40.027 38.460 0.104 0.000 1.216 133 Y HN 0.055 nan 8.280 nan 0.000 0.518 134 V N 3.646 123.623 119.914 0.105 0.000 2.448 134 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 134 V C -0.015 176.110 176.094 0.053 0.000 1.025 134 V CA -1.444 60.891 62.300 0.058 0.000 0.859 134 V CB 1.325 33.153 31.823 0.010 0.000 0.988 134 V HN 0.923 nan 8.190 nan 0.000 0.431 135 A N 4.908 127.756 122.820 0.048 0.000 2.522 135 A HA 0.355 4.675 4.320 -0.000 0.000 0.256 135 A C 0.977 178.568 177.584 0.011 0.000 1.086 135 A CA 0.177 52.231 52.037 0.029 0.000 0.763 135 A CB 0.110 19.127 19.000 0.027 0.000 1.024 135 A HN 0.780 nan 8.150 nan 0.000 0.502 136 K N 0.297 120.698 120.400 0.003 0.000 2.367 136 K HA 0.169 4.488 4.320 -0.000 0.000 0.198 136 K C 0.190 176.784 176.600 -0.010 0.000 1.132 136 K CA 0.708 56.991 56.287 -0.006 0.000 0.941 136 K CB 0.388 32.882 32.500 -0.010 0.000 1.052 136 K HN 0.749 nan 8.250 nan 0.000 0.507 137 Q N 0.552 120.344 119.800 -0.014 0.000 2.313 137 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 137 Q C -1.576 174.410 176.000 -0.024 0.000 0.944 137 Q CA -0.310 55.481 55.803 -0.020 0.000 0.881 137 Q CB 1.716 30.440 28.738 -0.023 0.000 1.375 137 Q HN 0.003 nan 8.270 nan 0.000 0.422 138 R N 3.125 123.611 120.500 -0.024 0.000 2.340 138 R HA 0.536 4.876 4.340 -0.000 0.000 0.300 138 R C -0.692 175.582 176.300 -0.043 0.000 1.069 138 R CA 0.163 56.247 56.100 -0.028 0.000 0.984 138 R CB 0.490 30.777 30.300 -0.022 0.000 1.003 138 R HN 0.700 nan 8.270 nan 0.000 0.459 139 N N 2.039 120.709 118.700 -0.050 0.000 2.469 139 N HA 0.380 5.119 4.740 -0.000 0.000 0.286 139 N C -1.238 174.220 175.510 -0.086 0.000 1.275 139 N CA -0.769 52.236 53.050 -0.075 0.000 0.790 139 N CB 2.172 40.613 38.487 -0.076 0.000 1.446 139 N HN 0.456 nan 8.380 nan 0.000 0.501 140 T N 0.298 114.770 114.554 -0.137 0.000 2.841 140 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 140 T C -0.683 173.904 174.700 -0.189 0.000 1.000 140 T CA -0.520 61.481 62.100 -0.165 0.000 0.977 140 T CB 1.940 70.637 68.868 -0.286 0.000 0.979 140 T HN 0.249 nan 8.240 nan 0.000 0.446 141 V N 2.728 122.565 119.914 -0.129 0.000 2.581 141 V HA 0.724 4.843 4.120 -0.000 0.000 0.303 141 V C -0.167 175.907 176.094 -0.034 0.000 1.041 141 V CA -0.509 61.727 62.300 -0.106 0.000 0.907 141 V CB 2.050 33.812 31.823 -0.102 0.000 0.994 141 V HN 0.880 nan 8.190 nan 0.000 0.442 142 S N 7.046 122.749 115.700 0.004 0.000 2.422 142 S HA 0.657 5.127 4.470 -0.000 0.000 0.298 142 S C -0.687 173.986 174.600 0.122 0.000 1.118 142 S CA -0.510 57.797 58.200 0.178 0.000 1.083 142 S CB -0.084 63.248 63.200 0.220 0.000 0.971 142 S HN 0.564 nan 8.310 nan 0.000 0.478 143 I N 4.783 125.434 120.570 0.134 0.000 2.478 143 I HA 0.331 4.500 4.170 -0.000 0.000 0.287 143 I C 0.156 176.340 176.117 0.111 0.000 1.042 143 I CA -0.788 60.572 61.300 0.100 0.000 1.067 143 I CB 1.639 39.684 38.000 0.075 0.000 1.233 143 I HN 0.663 nan 8.210 nan 0.000 0.431 144 N N 4.860 123.618 118.700 0.097 0.000 2.716 144 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 144 N C 0.882 176.433 175.510 0.067 0.000 1.033 144 N CA 1.439 54.538 53.050 0.081 0.000 0.727 144 N CB -0.630 37.908 38.487 0.085 0.000 0.950 144 N HN 1.146 nan 8.380 nan 0.000 0.541 145 G N -1.780 107.063 108.800 0.073 0.000 2.162 145 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 145 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 145 G C -0.247 174.653 174.900 -0.001 0.000 0.976 145 G CA 0.655 45.776 45.100 0.035 0.000 0.655 145 G HN 0.537 nan 8.290 nan 0.000 0.533 146 E N -0.990 119.251 120.200 0.070 0.000 2.221 146 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 146 E C -0.560 176.198 176.600 0.263 0.000 0.933 146 E CA -0.745 55.700 56.400 0.074 0.000 0.809 146 E CB 1.058 30.815 29.700 0.096 0.000 1.190 146 E HN 0.186 nan 8.360 nan 0.000 0.406 147 W N 1.859 123.178 121.300 0.031 0.000 2.433 147 W HA 0.449 5.108 4.660 -0.000 0.000 0.315 147 W C -0.527 176.020 176.519 0.046 0.000 1.087 147 W CA -0.681 56.678 57.345 0.024 0.000 1.205 147 W CB 0.311 29.784 29.460 0.020 0.000 1.288 147 W HN 0.238 nan 8.180 nan 0.000 0.504 148 L N 2.537 123.894 121.223 0.224 0.000 2.436 148 L HA 0.654 4.993 4.340 -0.000 0.000 0.268 148 L C 0.287 177.233 176.870 0.127 0.000 0.974 148 L CA -0.715 54.240 54.840 0.191 0.000 0.826 148 L CB 1.588 43.650 42.059 0.004 0.000 1.291 148 L HN 0.466 nan 8.230 nan 0.000 0.406 149 A N 2.651 125.583 122.820 0.186 0.000 2.351 149 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 149 A C -0.270 177.369 177.584 0.091 0.000 1.087 149 A CA -0.043 52.043 52.037 0.081 0.000 0.798 149 A CB 0.174 19.194 19.000 0.034 0.000 1.033 149 A HN 0.887 nan 8.150 nan 0.000 0.488 150 N N -0.992 117.716 118.700 0.013 0.000 3.106 150 N HA 0.622 5.362 4.740 -0.000 0.000 0.253 150 N C -1.356 174.144 175.510 -0.017 0.000 1.506 150 N CA -0.556 52.496 53.050 0.002 0.000 0.876 150 N CB 1.103 39.556 38.487 -0.058 0.000 1.452 150 N HN 0.328 nan 8.380 nan 0.000 0.542 151 T N -0.096 114.444 114.554 -0.023 0.000 2.879 151 T HA 0.561 4.910 4.350 -0.000 0.000 0.290 151 T C -0.455 174.214 174.700 -0.051 0.000 0.993 151 T CA -0.520 61.564 62.100 -0.026 0.000 0.975 151 T CB 1.292 70.158 68.868 -0.004 0.000 0.981 151 T HN 0.564 nan 8.240 nan 0.000 0.439 155 K N 1.165 121.345 120.400 -0.366 0.000 2.426 155 K HA 0.619 4.939 4.320 -0.000 0.000 0.254 155 K C -0.455 175.974 176.600 -0.285 0.000 0.936 155 K CA -0.597 55.383 56.287 -0.512 0.000 0.801 155 K CB 2.156 33.971 32.500 -1.142 0.000 1.139 155 K HN 0.709 nan 8.250 nan 0.000 0.424 156 S N 3.706 119.287 115.700 -0.197 0.000 2.531 156 S HA 0.235 4.705 4.470 -0.000 0.000 0.279 156 S C -0.060 174.467 174.600 -0.122 0.000 1.305 156 S CA -0.645 57.478 58.200 -0.128 0.000 1.058 156 S CB 0.186 63.331 63.200 -0.093 0.000 0.899 156 S HN 0.425 nan 8.310 nan 0.000 0.493 157 L N 0.000 121.170 121.223 -0.089 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 157 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502