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 2zs1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ECcSRGDAEV VISEWDQVFN AAMAGSSESA VGVAIFDAFF ASSGVSPSMF DATA SEQUENCE PGGGDSNNPE FLAQVSRVVS GADIAINSLT NRATCDSLLS HLNAQHRAIS DATA SEQUENCE GVTGAAVTHL SQAISSVVAQ VLPSAHIDAW EYcMAYIAAG IGAGL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.497 176.600 -0.172 0.000 1.382 1 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 1 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 2 C N 0.868 120.059 119.300 -0.182 0.000 2.499 2 C HA 0.409 4.869 4.460 0.001 0.000 0.386 2 C C 0.681 175.581 174.990 -0.150 0.000 1.293 2 C CA 0.016 58.905 59.018 -0.214 0.000 1.884 2 C CB -0.458 27.184 27.740 -0.162 0.000 2.509 2 C HN 0.860 nan 8.230 nan 0.000 0.566 3 c N 5.010 123.561 118.600 -0.081 0.000 3.442 3 c HA -0.100 4.471 4.570 0.001 0.000 0.288 3 c C 1.077 175.070 174.090 -0.162 0.000 1.238 3 c CA 0.716 56.994 56.329 -0.086 0.000 2.320 3 c CB -2.666 39.771 42.510 -0.122 0.000 1.459 3 c HN 1.184 nan 8.230 nan 0.000 0.544 4 S N 2.619 118.246 115.700 -0.122 0.000 2.606 4 S HA 0.271 4.742 4.470 0.001 0.000 0.257 4 S C 1.220 175.745 174.600 -0.126 0.000 1.327 4 S CA 0.339 58.465 58.200 -0.123 0.000 0.984 4 S CB 0.615 63.759 63.200 -0.093 0.000 0.941 4 S HN 0.941 nan 8.310 nan 0.000 0.576 5 R N 0.509 120.943 120.500 -0.111 0.000 2.103 5 R HA -0.102 4.239 4.340 0.001 0.000 0.242 5 R C 2.292 178.536 176.300 -0.093 0.000 1.142 5 R CA 1.830 57.870 56.100 -0.099 0.000 0.960 5 R CB -1.360 28.893 30.300 -0.078 0.000 0.858 5 R HN 0.869 nan 8.270 nan 0.000 0.439 6 G N 0.388 109.138 108.800 -0.083 0.000 2.418 6 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 6 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 6 G C 0.900 175.729 174.900 -0.117 0.000 1.158 6 G CA 0.971 46.023 45.100 -0.081 0.000 0.771 6 G HN 0.343 nan 8.290 nan 0.000 0.545 7 D N 1.111 121.435 120.400 -0.127 0.000 2.117 7 D HA -0.051 4.589 4.640 0.001 0.000 0.197 7 D C 2.840 179.014 176.300 -0.209 0.000 0.987 7 D CA 1.252 55.149 54.000 -0.172 0.000 0.829 7 D CB -0.484 40.264 40.800 -0.087 0.000 0.961 7 D HN 0.299 nan 8.370 nan 0.000 0.460 8 A N 1.203 123.918 122.820 -0.176 0.000 1.902 8 A HA -0.223 4.097 4.320 0.001 0.000 0.217 8 A C 2.079 179.563 177.584 -0.167 0.000 1.181 8 A CA 1.590 53.515 52.037 -0.187 0.000 0.623 8 A CB -0.581 18.327 19.000 -0.153 0.000 0.818 8 A HN 0.225 nan 8.150 nan 0.000 0.443 9 E N -0.384 119.742 120.200 -0.122 0.000 2.077 9 E HA -0.128 4.223 4.350 0.001 0.000 0.193 9 E C 1.987 178.540 176.600 -0.078 0.000 0.989 9 E CA 1.271 57.622 56.400 -0.082 0.000 0.800 9 E CB -0.314 29.352 29.700 -0.058 0.000 0.746 9 E HN 0.413 nan 8.360 nan 0.000 0.452 10 V N 0.955 120.798 119.914 -0.117 0.000 2.295 10 V HA -0.241 3.880 4.120 0.001 0.000 0.246 10 V C 2.359 178.391 176.094 -0.103 0.000 1.049 10 V CA 1.398 63.641 62.300 -0.096 0.000 1.024 10 V CB -0.397 31.318 31.823 -0.180 0.000 0.648 10 V HN 0.134 nan 8.190 nan 0.000 0.447 11 V N -0.142 119.586 119.914 -0.311 0.000 2.295 11 V HA -0.274 3.846 4.120 0.001 0.000 0.246 11 V C 2.190 178.155 176.094 -0.215 0.000 1.049 11 V CA 2.298 64.231 62.300 -0.611 0.000 1.024 11 V CB -0.503 30.724 31.823 -0.993 0.000 0.648 11 V HN 0.443 nan 8.190 nan 0.000 0.447 12 I N -0.152 120.342 120.570 -0.127 0.000 2.226 12 I HA -0.250 3.921 4.170 0.001 0.000 0.245 12 I C 2.719 178.933 176.117 0.163 0.000 1.100 12 I CA 1.846 63.165 61.300 0.032 0.000 1.374 12 I CB -0.456 37.540 38.000 -0.007 0.000 1.057 12 I HN 0.323 nan 8.210 nan 0.000 0.413 13 S N 0.366 116.131 115.700 0.109 0.000 2.368 13 S HA -0.213 4.258 4.470 0.001 0.000 0.225 13 S C 1.899 176.623 174.600 0.205 0.000 1.030 13 S CA 1.603 59.883 58.200 0.134 0.000 0.999 13 S CB -0.196 63.056 63.200 0.087 0.000 0.844 13 S HN 0.440 nan 8.310 nan 0.000 0.459 14 E N -0.322 120.051 120.200 0.289 0.000 2.107 14 E HA -0.107 4.244 4.350 0.001 0.000 0.191 14 E C 1.829 178.708 176.600 0.465 0.000 0.982 14 E CA 0.733 57.364 56.400 0.384 0.000 0.809 14 E CB -0.328 29.712 29.700 0.567 0.000 0.756 14 E HN 0.722 nan 8.360 nan 0.000 0.459 15 W N 2.404 123.955 121.300 0.418 0.000 2.363 15 W HA -0.200 4.461 4.660 0.000 0.000 0.296 15 W C 0.925 177.623 176.519 0.298 0.000 1.212 15 W CA 1.364 58.955 57.345 0.409 0.000 1.260 15 W CB 0.038 29.762 29.460 0.439 0.000 1.131 15 W HN 0.057 nan 8.180 nan 0.000 0.530 16 D N 0.026 120.644 120.400 0.364 0.000 2.144 16 D HA -0.195 4.445 4.640 0.001 0.000 0.199 16 D C 2.148 178.504 176.300 0.092 0.000 0.984 16 D CA 1.492 55.617 54.000 0.209 0.000 0.834 16 D CB -0.534 40.376 40.800 0.183 0.000 0.955 16 D HN 0.366 nan 8.370 nan 0.000 0.465 17 Q N -0.056 119.792 119.800 0.079 0.000 2.119 17 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 17 Q C 2.311 178.252 176.000 -0.097 0.000 0.972 17 Q CA 0.717 56.526 55.803 0.010 0.000 0.847 17 Q CB 0.148 28.907 28.738 0.036 0.000 0.903 17 Q HN 0.141 nan 8.270 nan 0.000 0.433 18 V N -0.122 119.671 119.914 -0.201 0.000 2.307 18 V HA -0.178 3.942 4.120 0.001 0.000 0.245 18 V C 0.732 176.435 176.094 -0.652 0.000 1.045 18 V CA 1.379 63.378 62.300 -0.503 0.000 1.024 18 V CB -0.187 31.181 31.823 -0.758 0.000 0.651 18 V HN 0.231 nan 8.190 nan 0.000 0.449 19 F N 1.840 121.625 119.950 -0.276 0.000 2.753 19 F HA 0.330 4.858 4.527 0.001 0.000 0.314 19 F C 0.774 176.502 175.800 -0.121 0.000 1.215 19 F CA -1.425 56.427 58.000 -0.245 0.000 1.243 19 F CB -0.840 37.930 39.000 -0.384 0.000 1.400 19 F HN 0.300 nan 8.300 nan 0.000 0.548 20 N N 0.468 119.174 118.700 0.011 0.000 2.431 20 N HA 0.287 5.027 4.740 0.001 0.000 0.289 20 N C 1.400 176.928 175.510 0.031 0.000 1.277 20 N CA 0.050 53.114 53.050 0.023 0.000 0.972 20 N CB 0.008 38.492 38.487 -0.005 0.000 1.143 20 N HN 0.114 nan 8.380 nan 0.000 0.578 21 A N -0.781 122.053 122.820 0.023 0.000 1.978 21 A HA 0.013 4.334 4.320 0.001 0.000 0.220 21 A C 2.137 179.730 177.584 0.015 0.000 1.170 21 A CA 2.254 54.304 52.037 0.022 0.000 0.636 21 A CB -1.427 17.583 19.000 0.017 0.000 0.810 21 A HN 0.853 nan 8.150 nan 0.000 0.448 22 A N -1.518 121.305 122.820 0.004 0.000 1.970 22 A HA 0.062 4.383 4.320 0.001 0.000 0.216 22 A C 2.042 179.626 177.584 -0.000 0.000 1.170 22 A CA 1.694 53.730 52.037 -0.002 0.000 0.645 22 A CB -0.257 18.736 19.000 -0.013 0.000 0.816 22 A HN 0.419 nan 8.150 nan 0.000 0.447 23 M N -0.614 118.985 119.600 -0.001 0.000 2.534 23 M HA 0.302 4.783 4.480 0.001 0.000 0.263 23 M C 1.224 177.575 176.300 0.084 0.000 1.152 23 M CA 0.138 55.438 55.300 0.001 0.000 1.145 23 M CB -1.405 31.145 32.600 -0.083 0.000 1.333 23 M HN 0.298 nan 8.290 nan 0.000 0.477 24 A N 0.511 123.397 122.820 0.110 0.000 2.520 24 A HA 0.435 4.756 4.320 0.001 0.000 0.245 24 A C 1.459 179.082 177.584 0.064 0.000 1.072 24 A CA 0.961 53.079 52.037 0.134 0.000 0.761 24 A CB -0.532 18.520 19.000 0.088 0.000 1.004 24 A HN 0.873 nan 8.150 nan 0.000 0.499 25 G N 1.224 110.047 108.800 0.038 0.000 2.241 25 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 25 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 25 G C 0.964 175.878 174.900 0.023 0.000 0.998 25 G CA 0.876 45.985 45.100 0.015 0.000 0.621 25 G HN 1.299 nan 8.290 nan 0.000 0.519 26 S N -0.538 115.188 115.700 0.043 0.000 2.589 26 S HA 0.270 4.741 4.470 0.001 0.000 0.235 26 S C 1.859 176.486 174.600 0.045 0.000 1.051 26 S CA 1.081 59.301 58.200 0.033 0.000 0.978 26 S CB 0.537 63.749 63.200 0.021 0.000 0.929 26 S HN 1.252 nan 8.310 nan 0.000 0.523 27 S N 0.645 116.396 115.700 0.086 0.000 2.559 27 S HA 0.250 4.721 4.470 0.001 0.000 0.226 27 S C 1.020 175.717 174.600 0.162 0.000 1.000 27 S CA -0.143 58.110 58.200 0.087 0.000 0.948 27 S CB 0.042 63.259 63.200 0.028 0.000 0.870 27 S HN 0.121 nan 8.310 nan 0.000 0.497 28 E N 2.895 123.200 120.200 0.175 0.000 2.085 28 E HA -0.126 4.225 4.350 0.001 0.000 0.194 28 E C 2.290 178.946 176.600 0.093 0.000 0.994 28 E CA 1.724 58.208 56.400 0.140 0.000 0.801 28 E CB -0.364 29.326 29.700 -0.016 0.000 0.743 28 E HN 0.762 nan 8.360 nan 0.000 0.453 29 S N 0.309 116.040 115.700 0.052 0.000 2.368 29 S HA -0.055 4.416 4.470 0.001 0.000 0.224 29 S C 2.247 176.877 174.600 0.049 0.000 1.029 29 S CA 0.879 59.097 58.200 0.029 0.000 0.988 29 S CB -0.388 62.819 63.200 0.013 0.000 0.838 29 S HN 0.270 nan 8.310 nan 0.000 0.462 30 A N 1.560 124.410 122.820 0.051 0.000 1.902 30 A HA 0.086 4.407 4.320 0.001 0.000 0.217 30 A C 2.434 180.050 177.584 0.053 0.000 1.181 30 A CA 1.605 53.670 52.037 0.046 0.000 0.623 30 A CB -1.162 17.852 19.000 0.023 0.000 0.818 30 A HN 0.444 nan 8.150 nan 0.000 0.443 31 V N -0.087 119.864 119.914 0.062 0.000 2.295 31 V HA -0.187 3.933 4.120 0.001 0.000 0.246 31 V C 2.818 178.976 176.094 0.106 0.000 1.049 31 V CA 2.050 64.389 62.300 0.065 0.000 1.024 31 V CB -1.412 30.478 31.823 0.113 0.000 0.648 31 V HN 0.611 nan 8.190 nan 0.000 0.447 32 G N -0.482 108.396 108.800 0.130 0.000 2.418 32 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 32 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 32 G C 1.682 176.714 174.900 0.219 0.000 1.158 32 G CA 1.141 46.336 45.100 0.157 0.000 0.771 32 G HN 0.370 nan 8.290 nan 0.000 0.545 33 V N 1.489 121.502 119.914 0.165 0.000 2.407 33 V HA -0.122 3.999 4.120 0.001 0.000 0.248 33 V C 3.294 179.525 176.094 0.229 0.000 1.055 33 V CA 1.964 64.401 62.300 0.228 0.000 1.049 33 V CB -0.678 31.247 31.823 0.171 0.000 0.662 33 V HN 0.479 nan 8.190 nan 0.000 0.455 34 A N -0.157 122.749 122.820 0.142 0.000 1.898 34 A HA -0.147 4.173 4.320 0.001 0.000 0.216 34 A C 2.173 179.808 177.584 0.085 0.000 1.181 34 A CA 1.717 53.815 52.037 0.101 0.000 0.620 34 A CB -0.486 18.544 19.000 0.050 0.000 0.819 34 A HN 0.494 nan 8.150 nan 0.000 0.442 35 I N -1.849 118.758 120.570 0.061 0.000 2.163 35 I HA -0.268 3.903 4.170 0.001 0.000 0.243 35 I C 2.279 178.332 176.117 -0.106 0.000 1.085 35 I CA 1.503 62.782 61.300 -0.036 0.000 1.347 35 I CB -0.389 37.561 38.000 -0.083 0.000 1.044 35 I HN 0.307 nan 8.210 nan 0.000 0.408 36 F N 1.168 121.096 119.950 -0.037 0.000 2.171 36 F HA -0.242 4.285 4.527 0.001 0.000 0.300 36 F C 2.270 178.030 175.800 -0.067 0.000 1.090 36 F CA 1.572 59.482 58.000 -0.149 0.000 1.293 36 F CB -0.479 38.490 39.000 -0.051 0.000 1.013 36 F HN 0.108 nan 8.300 nan 0.000 0.486 37 D N -0.028 120.537 120.400 0.275 0.000 2.104 37 D HA -0.177 4.464 4.640 0.001 0.000 0.194 37 D C 2.347 178.746 176.300 0.164 0.000 0.994 37 D CA 1.524 55.686 54.000 0.270 0.000 0.830 37 D CB -0.615 40.303 40.800 0.197 0.000 0.959 37 D HN 0.252 nan 8.370 nan 0.000 0.452 38 A N 0.334 123.210 122.820 0.094 0.000 1.898 38 A HA -0.145 4.176 4.320 0.001 0.000 0.216 38 A C 2.102 179.713 177.584 0.045 0.000 1.181 38 A CA 0.982 53.053 52.037 0.057 0.000 0.620 38 A CB -0.945 18.077 19.000 0.037 0.000 0.819 38 A HN 0.264 nan 8.150 nan 0.000 0.442 39 F N 0.045 119.904 119.950 -0.150 0.000 2.095 39 F HA -0.170 4.358 4.527 0.001 0.000 0.298 39 F C 1.809 177.542 175.800 -0.111 0.000 1.104 39 F CA 1.582 59.455 58.000 -0.212 0.000 1.232 39 F CB -0.536 38.183 39.000 -0.469 0.000 0.987 39 F HN 0.192 nan 8.300 nan 0.000 0.475 40 F N 0.853 120.688 119.950 -0.192 0.000 2.171 40 F HA -0.086 4.442 4.527 0.002 0.000 0.300 40 F C 2.643 178.291 175.800 -0.254 0.000 1.090 40 F CA 1.061 58.890 58.000 -0.285 0.000 1.293 40 F CB -1.660 37.322 39.000 -0.030 0.000 1.013 40 F HN 0.117 nan 8.300 nan 0.000 0.486 41 A N -0.142 122.695 122.820 0.028 0.000 1.873 41 A HA -0.175 4.145 4.320 0.001 0.000 0.215 41 A C 2.375 179.883 177.584 -0.127 0.000 1.186 41 A CA 2.181 54.201 52.037 -0.028 0.000 0.616 41 A CB -1.163 17.840 19.000 0.006 0.000 0.823 41 A HN 0.397 nan 8.150 nan 0.000 0.442 42 S N -0.268 115.314 115.700 -0.197 0.000 2.436 42 S HA -0.078 4.393 4.470 0.001 0.000 0.228 42 S C 1.907 176.082 174.600 -0.708 0.000 1.014 42 S CA 1.435 59.445 58.200 -0.318 0.000 0.950 42 S CB -0.455 62.638 63.200 -0.178 0.000 0.784 42 S HN 0.871 nan 8.310 nan 0.000 0.504 43 S N 0.139 115.422 115.700 -0.694 0.000 2.497 43 S HA 0.452 4.922 4.470 0.001 0.000 0.218 43 S C 1.759 176.160 174.600 -0.331 0.000 1.023 43 S CA 0.592 58.371 58.200 -0.701 0.000 0.913 43 S CB -0.572 62.194 63.200 -0.724 0.000 0.800 43 S HN 1.412 nan 8.310 nan 0.000 0.505 44 G N 1.091 109.741 108.800 -0.252 0.000 2.175 44 G HA2 -0.256 3.705 3.960 0.001 0.000 0.265 44 G HA3 -0.256 3.705 3.960 0.001 0.000 0.265 44 G C 0.150 175.022 174.900 -0.046 0.000 0.979 44 G CA 0.335 45.368 45.100 -0.112 0.000 0.663 44 G HN 0.715 nan 8.290 nan 0.000 0.533 45 V N 0.899 120.786 119.914 -0.046 0.000 2.655 45 V HA 0.420 4.540 4.120 0.001 0.000 0.300 45 V C 1.347 177.565 176.094 0.206 0.000 1.044 45 V CA 0.656 63.034 62.300 0.130 0.000 1.095 45 V CB 1.624 33.603 31.823 0.259 0.000 0.952 45 V HN 0.573 nan 8.190 nan 0.000 0.485 46 S N 6.071 121.867 115.700 0.160 0.000 2.510 46 S HA 0.182 4.653 4.470 0.001 0.000 0.279 46 S C -1.277 173.405 174.600 0.137 0.000 1.284 46 S CA -1.024 57.214 58.200 0.064 0.000 1.059 46 S CB 0.908 64.129 63.200 0.035 0.000 0.901 46 S HN 0.616 nan 8.310 nan 0.000 0.491 47 P HA -0.122 nan 4.420 nan 0.000 0.218 47 P C 1.536 178.870 177.300 0.057 0.000 1.146 47 P CA 1.205 64.136 63.100 -0.282 0.000 0.813 47 P CB -0.066 31.179 31.700 -0.758 0.000 0.778 48 S N -0.237 115.460 115.700 -0.005 0.000 2.469 48 S HA -0.190 4.281 4.470 0.001 0.000 0.238 48 S C 1.730 176.360 174.600 0.049 0.000 0.998 48 S CA 1.167 59.372 58.200 0.009 0.000 0.957 48 S CB -1.413 61.776 63.200 -0.019 0.000 0.764 48 S HN 0.303 nan 8.310 nan 0.000 0.514 49 M N -1.070 118.577 119.600 0.078 0.000 2.619 49 M HA 0.382 4.863 4.480 0.001 0.000 0.251 49 M C -0.513 175.675 176.300 -0.186 0.000 1.106 49 M CA 0.348 55.607 55.300 -0.068 0.000 1.086 49 M CB -0.349 32.175 32.600 -0.127 0.000 1.465 49 M HN 0.103 nan 8.290 nan 0.000 0.506 50 F N 1.593 121.627 119.950 0.140 0.000 2.432 50 F HA 0.591 5.119 4.527 0.001 0.000 0.329 50 F C -2.125 173.751 175.800 0.127 0.000 1.076 50 F CA -2.637 55.472 58.000 0.182 0.000 1.018 50 F CB 0.349 39.527 39.000 0.295 0.000 1.201 50 F HN -0.169 nan 8.300 nan 0.000 0.489 51 P HA 0.100 nan 4.420 nan 0.000 0.264 51 P C 0.470 177.924 177.300 0.257 0.000 1.183 51 P CA 0.992 64.228 63.100 0.228 0.000 0.763 51 P CB 0.357 32.176 31.700 0.199 0.000 0.807 52 G N 2.893 111.781 108.800 0.146 0.000 2.168 52 G HA2 -0.198 3.762 3.960 0.001 0.000 0.257 52 G HA3 -0.198 3.762 3.960 0.001 0.000 0.257 52 G C 0.916 175.819 174.900 0.004 0.000 0.997 52 G CA 0.612 45.774 45.100 0.104 0.000 0.708 52 G HN 1.052 nan 8.290 nan 0.000 0.520 53 G N -0.935 107.865 108.800 0.001 0.000 2.233 53 G HA2 0.221 4.182 3.960 0.001 0.000 0.270 53 G HA3 0.221 4.182 3.960 0.001 0.000 0.270 53 G C 2.031 176.749 174.900 -0.304 0.000 1.011 53 G CA 0.956 46.005 45.100 -0.085 0.000 0.762 53 G HN 2.569 nan 8.290 nan 0.000 0.511 54 G N -0.980 107.415 108.800 -0.674 0.000 2.148 54 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 54 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 54 G C 0.169 174.423 174.900 -1.077 0.000 0.981 54 G CA 0.973 45.169 45.100 -1.506 0.000 0.670 54 G HN 1.423 nan 8.290 nan 0.000 0.528 55 D N 0.845 120.919 120.400 -0.543 0.000 2.336 55 D HA 0.464 5.105 4.640 0.001 0.000 0.249 55 D C 1.787 178.117 176.300 0.051 0.000 1.213 55 D CA 0.387 54.279 54.000 -0.180 0.000 0.870 55 D CB 0.760 41.508 40.800 -0.085 0.000 1.076 55 D HN 0.294 nan 8.370 nan 0.000 0.483 56 S N 3.251 119.027 115.700 0.127 0.000 2.547 56 S HA -0.107 4.363 4.470 0.001 0.000 0.235 56 S C 1.112 175.799 174.600 0.145 0.000 0.980 56 S CA 0.260 58.608 58.200 0.245 0.000 0.941 56 S CB -0.076 63.242 63.200 0.198 0.000 0.763 56 S HN 0.442 nan 8.310 nan 0.000 0.532 57 N N 2.094 120.849 118.700 0.092 0.000 2.412 57 N HA 0.091 4.832 4.740 0.001 0.000 0.184 57 N C -0.075 175.474 175.510 0.065 0.000 1.101 57 N CA 0.212 53.300 53.050 0.063 0.000 0.881 57 N CB -0.305 38.204 38.487 0.037 0.000 0.969 57 N HN 0.663 nan 8.380 nan 0.000 0.459 58 N N 1.847 120.604 118.700 0.094 0.000 2.426 58 N HA 0.174 4.914 4.740 0.001 0.000 0.275 58 N C -1.652 173.919 175.510 0.101 0.000 1.019 58 N CA -1.712 51.391 53.050 0.089 0.000 0.941 58 N CB 1.858 40.400 38.487 0.091 0.000 1.123 58 N HN -0.165 nan 8.380 nan 0.000 0.486 59 P HA -0.181 nan 4.420 nan 0.000 0.218 59 P C 0.468 177.799 177.300 0.051 0.000 1.148 59 P CA 1.227 64.355 63.100 0.046 0.000 0.822 59 P CB 0.407 32.126 31.700 0.032 0.000 0.784 60 E N -0.978 119.267 120.200 0.075 0.000 2.077 60 E HA -0.156 4.195 4.350 0.001 0.000 0.193 60 E C 1.899 178.574 176.600 0.125 0.000 0.989 60 E CA 0.916 57.367 56.400 0.086 0.000 0.800 60 E CB -0.662 29.094 29.700 0.093 0.000 0.746 60 E HN 0.252 nan 8.360 nan 0.000 0.452 61 F N 1.391 121.335 119.950 -0.009 0.000 2.163 61 F HA -0.054 4.474 4.527 0.002 0.000 0.297 61 F C 2.152 177.911 175.800 -0.069 0.000 1.094 61 F CA 0.756 58.728 58.000 -0.046 0.000 1.290 61 F CB -0.305 38.660 39.000 -0.059 0.000 1.017 61 F HN -0.100 nan 8.300 nan 0.000 0.483 62 L N -0.167 120.999 121.223 -0.094 0.000 2.079 62 L HA -0.237 4.103 4.340 0.001 0.000 0.210 62 L C 2.727 179.495 176.870 -0.171 0.000 1.081 62 L CA 1.255 55.993 54.840 -0.170 0.000 0.752 62 L CB -1.191 40.845 42.059 -0.039 0.000 0.896 62 L HN 0.230 nan 8.230 nan 0.000 0.433 63 A N -0.454 122.308 122.820 -0.097 0.000 1.930 63 A HA -0.264 4.056 4.320 0.001 0.000 0.217 63 A C 2.197 179.725 177.584 -0.094 0.000 1.175 63 A CA 1.687 53.684 52.037 -0.068 0.000 0.627 63 A CB -0.470 18.518 19.000 -0.020 0.000 0.815 63 A HN 0.407 nan 8.150 nan 0.000 0.443 64 Q N 0.205 119.923 119.800 -0.135 0.000 2.061 64 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 64 Q C 1.826 177.686 176.000 -0.232 0.000 0.984 64 Q CA 2.476 58.194 55.803 -0.142 0.000 0.846 64 Q CB -0.770 27.898 28.738 -0.117 0.000 0.902 64 Q HN 0.315 nan 8.270 nan 0.000 0.421 65 V N 0.247 119.866 119.914 -0.492 0.000 2.332 65 V HA -0.276 3.845 4.120 0.001 0.000 0.248 65 V C 2.417 178.456 176.094 -0.091 0.000 1.055 65 V CA 1.944 64.050 62.300 -0.324 0.000 1.038 65 V CB -1.078 30.482 31.823 -0.439 0.000 0.651 65 V HN 0.516 nan 8.190 nan 0.000 0.450 66 S N -0.547 115.094 115.700 -0.098 0.000 2.370 66 S HA -0.232 4.239 4.470 0.001 0.000 0.226 66 S C 2.180 176.774 174.600 -0.011 0.000 1.033 66 S CA 1.692 59.867 58.200 -0.042 0.000 1.011 66 S CB -0.241 62.933 63.200 -0.042 0.000 0.852 66 S HN 0.572 nan 8.310 nan 0.000 0.457 67 R N 0.011 120.508 120.500 -0.004 0.000 2.081 67 R HA -0.031 4.309 4.340 0.001 0.000 0.235 67 R C 2.277 178.612 176.300 0.058 0.000 1.131 67 R CA 1.558 57.675 56.100 0.028 0.000 0.960 67 R CB -0.613 29.709 30.300 0.036 0.000 0.856 67 R HN 0.345 nan 8.270 nan 0.000 0.436 68 V N 0.475 120.440 119.914 0.084 0.000 2.307 68 V HA -0.191 3.930 4.120 0.001 0.000 0.245 68 V C 2.371 178.519 176.094 0.090 0.000 1.045 68 V CA 1.487 63.857 62.300 0.116 0.000 1.024 68 V CB -0.296 31.655 31.823 0.212 0.000 0.651 68 V HN 0.102 nan 8.190 nan 0.000 0.449 69 V N -0.312 119.665 119.914 0.104 0.000 2.332 69 V HA -0.268 3.852 4.120 0.001 0.000 0.248 69 V C 2.673 178.838 176.094 0.119 0.000 1.055 69 V CA 2.415 64.805 62.300 0.149 0.000 1.038 69 V CB -0.678 31.209 31.823 0.107 0.000 0.651 69 V HN 0.607 nan 8.190 nan 0.000 0.450 70 S N 0.184 115.914 115.700 0.050 0.000 2.368 70 S HA -0.106 4.365 4.470 0.001 0.000 0.224 70 S C 2.093 176.708 174.600 0.025 0.000 1.029 70 S CA 1.615 59.832 58.200 0.029 0.000 0.988 70 S CB -0.560 62.645 63.200 0.008 0.000 0.838 70 S HN 0.635 nan 8.310 nan 0.000 0.462 71 G N 0.865 109.682 108.800 0.028 0.000 2.446 71 G HA2 -0.079 3.882 3.960 0.001 0.000 0.217 71 G HA3 -0.079 3.882 3.960 0.001 0.000 0.217 71 G C 1.690 176.568 174.900 -0.037 0.000 1.168 71 G CA 0.993 46.101 45.100 0.013 0.000 0.771 71 G HN 0.684 nan 8.290 nan 0.000 0.551 72 A N 0.766 123.557 122.820 -0.049 0.000 1.908 72 A HA -0.125 4.196 4.320 0.001 0.000 0.218 72 A C 2.110 179.504 177.584 -0.316 0.000 1.181 72 A CA 2.106 54.040 52.037 -0.172 0.000 0.627 72 A CB -0.659 18.255 19.000 -0.143 0.000 0.818 72 A HN 0.423 nan 8.150 nan 0.000 0.445 73 D N -0.041 120.271 120.400 -0.146 0.000 2.104 73 D HA -0.165 4.476 4.640 0.001 0.000 0.194 73 D C 1.911 178.144 176.300 -0.112 0.000 0.994 73 D CA 1.724 55.677 54.000 -0.079 0.000 0.830 73 D CB -0.102 40.828 40.800 0.216 0.000 0.959 73 D HN 0.505 nan 8.370 nan 0.000 0.452 74 I N 1.146 121.677 120.570 -0.065 0.000 2.226 74 I HA -0.241 3.930 4.170 0.001 0.000 0.245 74 I C 2.783 178.850 176.117 -0.083 0.000 1.100 74 I CA 1.091 62.359 61.300 -0.053 0.000 1.374 74 I CB -0.285 37.694 38.000 -0.035 0.000 1.057 74 I HN 0.000 nan 8.210 nan 0.000 0.413 75 A N 1.057 123.810 122.820 -0.112 0.000 1.877 75 A HA -0.171 4.150 4.320 0.001 0.000 0.216 75 A C 2.320 179.819 177.584 -0.140 0.000 1.186 75 A CA 1.516 53.486 52.037 -0.112 0.000 0.620 75 A CB -0.857 18.064 19.000 -0.131 0.000 0.822 75 A HN 0.353 nan 8.150 nan 0.000 0.443 76 I N 0.108 120.526 120.570 -0.254 0.000 2.163 76 I HA -0.276 3.895 4.170 0.001 0.000 0.243 76 I C 2.007 178.005 176.117 -0.199 0.000 1.085 76 I CA 1.293 62.403 61.300 -0.317 0.000 1.347 76 I CB -0.414 37.206 38.000 -0.632 0.000 1.044 76 I HN 0.352 nan 8.210 nan 0.000 0.408 77 N N -0.093 118.519 118.700 -0.148 0.000 2.453 77 N HA -0.122 4.618 4.740 0.001 0.000 0.183 77 N C 1.638 177.122 175.510 -0.044 0.000 1.041 77 N CA 0.964 53.981 53.050 -0.056 0.000 0.900 77 N CB 0.060 38.545 38.487 -0.002 0.000 0.961 77 N HN 0.166 nan 8.380 nan 0.000 0.443 78 S N 0.127 115.797 115.700 -0.051 0.000 2.557 78 S HA 0.267 4.738 4.470 0.001 0.000 0.223 78 S C 1.699 176.286 174.600 -0.022 0.000 0.969 78 S CA -0.382 57.800 58.200 -0.029 0.000 0.927 78 S CB 0.046 63.235 63.200 -0.019 0.000 0.806 78 S HN 0.185 nan 8.310 nan 0.000 0.489 79 L N 1.450 122.647 121.223 -0.043 0.000 2.191 79 L HA -0.066 4.275 4.340 0.001 0.000 0.212 79 L C 2.647 179.468 176.870 -0.082 0.000 1.103 79 L CA 1.668 56.481 54.840 -0.046 0.000 0.769 79 L CB -0.661 41.342 42.059 -0.094 0.000 0.908 79 L HN 0.507 nan 8.230 nan 0.000 0.438 80 T N -4.667 109.844 114.554 -0.071 0.000 3.088 80 T HA -0.011 4.339 4.350 0.001 0.000 0.259 80 T C 0.647 175.312 174.700 -0.058 0.000 1.122 80 T CA 0.079 62.135 62.100 -0.072 0.000 1.095 80 T CB -0.474 68.359 68.868 -0.058 0.000 0.930 80 T HN 0.284 nan 8.240 nan 0.000 0.508 81 N N 1.262 119.937 118.700 -0.042 0.000 2.816 81 N HA 0.436 5.177 4.740 0.001 0.000 0.236 81 N C 0.635 176.133 175.510 -0.019 0.000 1.076 81 N CA -0.667 52.365 53.050 -0.030 0.000 0.902 81 N CB 1.218 39.694 38.487 -0.019 0.000 1.149 81 N HN -0.114 nan 8.380 nan 0.000 0.506 82 R N 1.742 122.220 120.500 -0.037 0.000 2.096 82 R HA 0.015 4.356 4.340 0.001 0.000 0.235 82 R C 1.785 178.104 176.300 0.031 0.000 1.127 82 R CA 1.259 57.345 56.100 -0.024 0.000 0.968 82 R CB -0.568 29.676 30.300 -0.093 0.000 0.861 82 R HN 0.629 nan 8.270 nan 0.000 0.440 83 A N -1.089 121.738 122.820 0.010 0.000 1.902 83 A HA -0.130 4.190 4.320 0.001 0.000 0.217 83 A C 2.152 179.750 177.584 0.023 0.000 1.181 83 A CA 2.057 54.105 52.037 0.018 0.000 0.623 83 A CB -0.895 18.108 19.000 0.004 0.000 0.818 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 T N -1.125 113.437 114.554 0.014 0.000 2.746 84 T HA -0.188 4.162 4.350 0.001 0.000 0.267 84 T C 1.952 176.665 174.700 0.021 0.000 1.039 84 T CA 1.401 63.506 62.100 0.009 0.000 1.142 84 T CB -0.789 68.078 68.868 -0.002 0.000 0.866 84 T HN 0.589 nan 8.240 nan 0.000 0.444 85 C N 1.774 121.102 119.300 0.046 0.000 2.429 85 C HA -0.124 4.336 4.460 0.001 0.000 0.277 85 C C 2.467 177.500 174.990 0.071 0.000 1.262 85 C CA 0.927 59.991 59.018 0.076 0.000 1.733 85 C CB -1.221 26.626 27.740 0.179 0.000 2.010 85 C HN 0.497 nan 8.230 nan 0.000 0.483 86 D N -0.126 120.339 120.400 0.108 0.000 2.123 86 D HA -0.118 4.523 4.640 0.001 0.000 0.196 86 D C 2.415 178.730 176.300 0.025 0.000 0.992 86 D CA 1.675 55.717 54.000 0.070 0.000 0.833 86 D CB -0.530 40.322 40.800 0.087 0.000 0.954 86 D HN 0.536 nan 8.370 nan 0.000 0.455 87 S N -0.429 115.287 115.700 0.027 0.000 2.368 87 S HA -0.056 4.415 4.470 0.001 0.000 0.224 87 S C 2.143 176.762 174.600 0.032 0.000 1.029 87 S CA 0.482 58.697 58.200 0.025 0.000 0.988 87 S CB -0.248 62.962 63.200 0.015 0.000 0.838 87 S HN 0.164 nan 8.310 nan 0.000 0.462 88 L N 1.066 122.296 121.223 0.012 0.000 2.042 88 L HA -0.133 4.208 4.340 0.001 0.000 0.210 88 L C 2.399 179.289 176.870 0.033 0.000 1.076 88 L CA 1.272 56.119 54.840 0.011 0.000 0.749 88 L CB -0.543 41.506 42.059 -0.017 0.000 0.893 88 L HN 0.351 nan 8.230 nan 0.000 0.432 89 L N -1.372 119.840 121.223 -0.018 0.000 2.093 89 L HA -0.182 4.159 4.340 0.001 0.000 0.208 89 L C 2.805 179.666 176.870 -0.015 0.000 1.085 89 L CA 1.123 55.928 54.840 -0.059 0.000 0.755 89 L CB -0.529 41.428 42.059 -0.170 0.000 0.904 89 L HN 0.238 nan 8.230 nan 0.000 0.435 90 S N -0.863 114.843 115.700 0.011 0.000 2.382 90 S HA -0.267 4.204 4.470 0.001 0.000 0.228 90 S C 2.020 176.654 174.600 0.056 0.000 1.027 90 S CA 1.427 59.642 58.200 0.025 0.000 0.991 90 S CB -0.226 62.992 63.200 0.030 0.000 0.823 90 S HN 0.569 nan 8.310 nan 0.000 0.469 91 H N 0.672 119.741 119.070 -0.002 0.000 2.321 91 H HA 0.099 4.656 4.556 0.001 0.000 0.300 91 H C 1.947 177.294 175.328 0.031 0.000 1.087 91 H CA 2.013 58.067 56.048 0.009 0.000 1.319 91 H CB -0.327 29.438 29.762 0.005 0.000 1.379 91 H HN 0.340 nan 8.280 nan 0.000 0.501 92 L N 0.246 121.544 121.223 0.125 0.000 2.083 92 L HA -0.193 4.147 4.340 0.001 0.000 0.209 92 L C 2.599 179.560 176.870 0.152 0.000 1.083 92 L CA 1.463 56.385 54.840 0.137 0.000 0.752 92 L CB -0.555 41.568 42.059 0.107 0.000 0.899 92 L HN 0.517 nan 8.230 nan 0.000 0.433 93 N N 0.357 119.088 118.700 0.051 0.000 2.069 93 N HA -0.236 4.504 4.740 0.001 0.000 0.191 93 N C 1.898 177.426 175.510 0.030 0.000 1.031 93 N CA 1.526 54.596 53.050 0.034 0.000 0.852 93 N CB 0.072 38.555 38.487 -0.007 0.000 1.018 93 N HN 0.324 nan 8.380 nan 0.000 0.423 94 A N 0.962 123.764 122.820 -0.030 0.000 1.908 94 A HA -0.199 4.121 4.320 0.001 0.000 0.218 94 A C 2.142 179.671 177.584 -0.092 0.000 1.181 94 A CA 1.410 53.404 52.037 -0.072 0.000 0.627 94 A CB -0.674 18.250 19.000 -0.125 0.000 0.818 94 A HN 0.532 nan 8.150 nan 0.000 0.445 95 Q N -1.591 118.132 119.800 -0.128 0.000 2.124 95 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 95 Q C 1.835 177.717 176.000 -0.197 0.000 0.977 95 Q CA 1.755 57.454 55.803 -0.174 0.000 0.850 95 Q CB -0.211 28.407 28.738 -0.200 0.000 0.901 95 Q HN 0.892 nan 8.270 nan 0.000 0.429 96 H N -0.633 118.408 119.070 -0.049 0.000 2.512 96 H HA 0.102 4.658 4.556 0.001 0.000 0.279 96 H C 1.700 177.013 175.328 -0.024 0.000 0.999 96 H CA 0.537 56.570 56.048 -0.025 0.000 1.283 96 H CB 0.284 30.039 29.762 -0.012 0.000 1.421 96 H HN 0.031 nan 8.280 nan 0.000 0.554 97 R N 0.190 120.723 120.500 0.056 0.000 2.115 97 R HA 0.007 4.348 4.340 0.001 0.000 0.230 97 R C 1.999 178.296 176.300 -0.006 0.000 1.111 97 R CA 0.946 57.059 56.100 0.022 0.000 0.976 97 R CB 0.040 30.344 30.300 0.006 0.000 0.870 97 R HN 0.269 nan 8.270 nan 0.000 0.445 98 A N 0.218 123.018 122.820 -0.034 0.000 2.235 98 A HA 0.110 4.431 4.320 0.001 0.000 0.208 98 A C 0.649 178.204 177.584 -0.049 0.000 1.172 98 A CA 0.340 52.349 52.037 -0.045 0.000 0.786 98 A CB 0.053 19.015 19.000 -0.065 0.000 0.804 98 A HN 0.111 nan 8.150 nan 0.000 0.479 99 I N 0.313 120.854 120.570 -0.048 0.000 2.362 99 I HA 0.164 4.335 4.170 0.001 0.000 0.289 99 I C 0.398 176.504 176.117 -0.018 0.000 0.994 99 I CA -0.455 60.814 61.300 -0.052 0.000 1.158 99 I CB 1.823 39.769 38.000 -0.090 0.000 1.315 99 I HN 0.053 nan 8.210 nan 0.000 0.451 100 S N 4.624 120.312 115.700 -0.020 0.000 2.537 100 S HA 0.324 4.795 4.470 0.001 0.000 0.286 100 S C 1.105 175.707 174.600 0.004 0.000 1.299 100 S CA 0.836 59.032 58.200 -0.005 0.000 1.067 100 S CB 0.214 63.408 63.200 -0.009 0.000 0.864 100 S HN 1.099 nan 8.310 nan 0.000 0.494 101 G N 2.895 111.710 108.800 0.024 0.000 2.141 101 G HA2 -0.206 3.755 3.960 0.001 0.000 0.242 101 G HA3 -0.206 3.755 3.960 0.001 0.000 0.242 101 G C -0.029 174.916 174.900 0.075 0.000 0.982 101 G CA -0.014 45.112 45.100 0.043 0.000 0.662 101 G HN 0.995 nan 8.290 nan 0.000 0.527 102 V N 2.470 122.433 119.914 0.082 0.000 2.408 102 V HA 0.589 4.710 4.120 0.001 0.000 0.267 102 V C 1.058 177.214 176.094 0.104 0.000 1.047 102 V CA 0.476 62.852 62.300 0.126 0.000 0.937 102 V CB 0.902 32.822 31.823 0.162 0.000 0.999 102 V HN 0.712 nan 8.190 nan 0.000 0.472 103 T N 1.819 116.445 114.554 0.119 0.000 2.952 103 T HA 0.522 4.873 4.350 0.001 0.000 0.286 103 T C 1.404 176.151 174.700 0.077 0.000 1.024 103 T CA 0.013 62.167 62.100 0.091 0.000 1.029 103 T CB 1.797 70.724 68.868 0.097 0.000 1.094 103 T HN 0.612 nan 8.240 nan 0.000 0.515 104 G N 0.378 109.206 108.800 0.047 0.000 2.440 104 G HA2 -0.052 3.909 3.960 0.001 0.000 0.218 104 G HA3 -0.052 3.909 3.960 0.001 0.000 0.218 104 G C 1.689 176.602 174.900 0.022 0.000 1.154 104 G CA 0.798 45.910 45.100 0.021 0.000 0.767 104 G HN 1.096 nan 8.290 nan 0.000 0.552 105 A N 1.086 123.931 122.820 0.042 0.000 1.902 105 A HA 0.286 4.607 4.320 0.001 0.000 0.217 105 A C 2.811 180.457 177.584 0.104 0.000 1.181 105 A CA 2.240 54.291 52.037 0.024 0.000 0.623 105 A CB -0.742 18.300 19.000 0.069 0.000 0.818 105 A HN 0.788 nan 8.150 nan 0.000 0.443 106 A N -0.629 122.327 122.820 0.227 0.000 1.930 106 A HA 0.038 4.358 4.320 0.001 0.000 0.217 106 A C 2.218 180.004 177.584 0.337 0.000 1.175 106 A CA 1.652 53.928 52.037 0.399 0.000 0.627 106 A CB -0.876 18.357 19.000 0.388 0.000 0.815 106 A HN 0.358 nan 8.150 nan 0.000 0.443 107 V N -0.262 119.735 119.914 0.138 0.000 2.295 107 V HA -0.248 3.873 4.120 0.001 0.000 0.246 107 V C 2.757 178.850 176.094 -0.002 0.000 1.049 107 V CA 2.527 64.832 62.300 0.009 0.000 1.024 107 V CB -1.251 30.533 31.823 -0.065 0.000 0.648 107 V HN 0.604 nan 8.190 nan 0.000 0.447 108 T N -1.220 113.326 114.554 -0.014 0.000 2.665 108 T HA -0.245 4.106 4.350 0.001 0.000 0.268 108 T C 1.827 176.513 174.700 -0.024 0.000 1.035 108 T CA 1.815 63.879 62.100 -0.060 0.000 1.151 108 T CB -0.412 68.377 68.868 -0.131 0.000 0.862 108 T HN 0.531 nan 8.240 nan 0.000 0.438 109 H N 0.362 119.502 119.070 0.117 0.000 2.352 109 H HA 0.037 4.594 4.556 0.001 0.000 0.299 109 H C 2.381 177.825 175.328 0.194 0.000 1.097 109 H CA 1.072 57.218 56.048 0.164 0.000 1.311 109 H CB -0.636 29.247 29.762 0.202 0.000 1.377 109 H HN 0.258 nan 8.280 nan 0.000 0.504 110 L N 0.813 122.197 121.223 0.269 0.000 2.056 110 L HA -0.188 4.152 4.340 0.001 0.000 0.207 110 L C 2.765 179.582 176.870 -0.088 0.000 1.078 110 L CA 1.460 56.239 54.840 -0.101 0.000 0.749 110 L CB -0.290 41.435 42.059 -0.557 0.000 0.901 110 L HN 0.287 nan 8.230 nan 0.000 0.433 111 S N -1.182 114.491 115.700 -0.045 0.000 2.382 111 S HA -0.280 4.191 4.470 0.001 0.000 0.228 111 S C 1.817 176.437 174.600 0.033 0.000 1.027 111 S CA 1.361 59.549 58.200 -0.021 0.000 0.991 111 S CB -0.503 62.683 63.200 -0.022 0.000 0.823 111 S HN 0.586 nan 8.310 nan 0.000 0.469 112 Q N 0.859 120.688 119.800 0.049 0.000 2.230 112 Q HA 0.207 4.548 4.340 0.001 0.000 0.202 112 Q C 2.546 178.577 176.000 0.052 0.000 0.963 112 Q CA 1.022 56.862 55.803 0.063 0.000 0.866 112 Q CB -0.443 28.338 28.738 0.072 0.000 0.931 112 Q HN 0.784 nan 8.270 nan 0.000 0.452 113 A N 0.992 123.843 122.820 0.051 0.000 1.930 113 A HA -0.157 4.163 4.320 0.001 0.000 0.217 113 A C 2.004 179.580 177.584 -0.013 0.000 1.175 113 A CA 0.956 53.004 52.037 0.019 0.000 0.627 113 A CB -0.523 18.483 19.000 0.010 0.000 0.815 113 A HN 0.282 nan 8.150 nan 0.000 0.443 114 I N -0.314 120.252 120.570 -0.007 0.000 2.127 114 I HA -0.259 3.912 4.170 0.001 0.000 0.241 114 I C 2.737 178.841 176.117 -0.022 0.000 1.075 114 I CA 1.624 62.947 61.300 0.039 0.000 1.334 114 I CB -0.437 37.617 38.000 0.091 0.000 1.040 114 I HN 0.237 nan 8.210 nan 0.000 0.405 115 S N 0.604 116.303 115.700 -0.003 0.000 2.370 115 S HA -0.197 4.274 4.470 0.001 0.000 0.226 115 S C 2.186 176.666 174.600 -0.200 0.000 1.033 115 S CA 1.869 59.999 58.200 -0.117 0.000 1.011 115 S CB -0.368 62.883 63.200 0.084 0.000 0.852 115 S HN 0.644 nan 8.310 nan 0.000 0.457 116 S N 1.136 116.781 115.700 -0.092 0.000 2.383 116 S HA -0.015 4.455 4.470 0.001 0.000 0.227 116 S C 1.874 176.408 174.600 -0.111 0.000 1.026 116 S CA 0.996 59.145 58.200 -0.086 0.000 0.981 116 S CB -0.672 62.510 63.200 -0.031 0.000 0.818 116 S HN 0.278 nan 8.310 nan 0.000 0.472 117 V N 1.714 121.568 119.914 -0.100 0.000 2.358 117 V HA -0.098 4.023 4.120 0.001 0.000 0.246 117 V C 2.673 178.667 176.094 -0.168 0.000 1.047 117 V CA 1.421 63.662 62.300 -0.098 0.000 1.035 117 V CB -0.728 31.064 31.823 -0.051 0.000 0.658 117 V HN 0.437 nan 8.190 nan 0.000 0.452 118 V N 0.478 120.241 119.914 -0.252 0.000 2.287 118 V HA -0.309 3.812 4.120 0.001 0.000 0.248 118 V C 2.702 178.589 176.094 -0.345 0.000 1.053 118 V CA 2.253 64.323 62.300 -0.384 0.000 1.027 118 V CB -1.075 30.290 31.823 -0.763 0.000 0.646 118 V HN 0.578 nan 8.190 nan 0.000 0.447 119 A N -1.357 121.267 122.820 -0.327 0.000 2.019 119 A HA -0.256 4.065 4.320 0.001 0.000 0.219 119 A C 2.157 179.654 177.584 -0.146 0.000 1.164 119 A CA 1.715 53.621 52.037 -0.219 0.000 0.644 119 A CB -0.406 18.488 19.000 -0.176 0.000 0.805 119 A HN 0.647 nan 8.150 nan 0.000 0.449 120 Q N -0.495 119.224 119.800 -0.135 0.000 2.079 120 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 120 Q C 2.099 178.035 176.000 -0.106 0.000 0.974 120 Q CA 1.882 57.625 55.803 -0.100 0.000 0.840 120 Q CB -0.274 28.415 28.738 -0.081 0.000 0.898 120 Q HN 0.743 nan 8.270 nan 0.000 0.430 121 V N -2.244 117.586 119.914 -0.140 0.000 3.235 121 V HA 0.109 4.229 4.120 0.001 0.000 0.259 121 V C 0.661 176.668 176.094 -0.145 0.000 1.133 121 V CA 0.304 62.515 62.300 -0.149 0.000 1.128 121 V CB 0.156 31.859 31.823 -0.199 0.000 0.757 121 V HN 0.120 nan 8.190 nan 0.000 0.469 122 L N 1.244 122.380 121.223 -0.145 0.000 2.470 122 L HA 0.609 4.950 4.340 0.001 0.000 0.253 122 L C -1.869 174.949 176.870 -0.085 0.000 1.163 122 L CA -1.613 53.161 54.840 -0.110 0.000 0.932 122 L CB 1.527 43.520 42.059 -0.112 0.000 1.213 122 L HN -0.042 nan 8.230 nan 0.000 0.485 123 P HA -0.168 nan 4.420 nan 0.000 0.217 123 P C 1.181 178.460 177.300 -0.035 0.000 1.148 123 P CA 1.603 64.672 63.100 -0.052 0.000 0.834 123 P CB 0.221 31.896 31.700 -0.041 0.000 0.783 124 S N -2.039 113.651 115.700 -0.017 0.000 2.603 124 S HA 0.288 4.759 4.470 0.001 0.000 0.220 124 S C 1.013 175.638 174.600 0.041 0.000 0.967 124 S CA -0.162 58.043 58.200 0.009 0.000 0.920 124 S CB -0.863 62.350 63.200 0.021 0.000 0.773 124 S HN 0.128 nan 8.310 nan 0.000 0.529 125 A N 2.464 125.301 122.820 0.028 0.000 2.531 125 A HA 0.105 4.426 4.320 0.001 0.000 0.236 125 A C 0.406 178.093 177.584 0.171 0.000 1.062 125 A CA -0.046 52.052 52.037 0.101 0.000 0.760 125 A CB -0.272 18.680 19.000 -0.081 0.000 0.995 125 A HN 0.571 nan 8.150 nan 0.000 0.501 126 H N 4.147 123.360 119.070 0.239 0.000 3.224 126 H HA 0.131 4.688 4.556 0.001 0.000 0.265 126 H C 1.306 176.780 175.328 0.243 0.000 1.461 126 H CA 0.315 56.480 56.048 0.194 0.000 1.509 126 H CB -0.058 29.799 29.762 0.159 0.000 1.686 126 H HN 0.687 nan 8.280 nan 0.000 0.514 127 I N 0.164 120.835 120.570 0.169 0.000 2.454 127 I HA -0.184 3.986 4.170 0.001 0.000 0.254 127 I C 1.146 177.321 176.117 0.097 0.000 1.156 127 I CA 1.090 62.473 61.300 0.138 0.000 1.433 127 I CB 0.096 38.103 38.000 0.013 0.000 1.082 127 I HN 0.181 nan 8.210 nan 0.000 0.432 128 D N 2.065 122.497 120.400 0.053 0.000 2.097 128 D HA -0.064 4.577 4.640 0.001 0.000 0.197 128 D C 2.453 178.474 176.300 -0.466 0.000 0.984 128 D CA 1.914 55.764 54.000 -0.249 0.000 0.826 128 D CB -0.169 40.580 40.800 -0.085 0.000 0.973 128 D HN 0.489 nan 8.370 nan 0.000 0.460 129 A N -0.048 122.789 122.820 0.027 0.000 1.933 129 A HA -0.152 4.169 4.320 0.001 0.000 0.218 129 A C 2.094 179.576 177.584 -0.171 0.000 1.175 129 A CA 1.103 53.039 52.037 -0.168 0.000 0.628 129 A CB -1.170 17.592 19.000 -0.397 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 W N 0.025 121.295 121.300 -0.050 0.000 2.358 130 W HA -0.118 4.543 4.660 0.001 0.000 0.303 130 W C 2.340 178.825 176.519 -0.057 0.000 1.208 130 W CA 1.486 58.815 57.345 -0.027 0.000 1.274 130 W CB -0.192 29.273 29.460 0.009 0.000 1.138 130 W HN 0.542 nan 8.180 nan 0.000 0.515 131 E N -0.529 119.710 120.200 0.064 0.000 2.038 131 E HA -0.272 4.079 4.350 0.001 0.000 0.195 131 E C 1.988 178.618 176.600 0.050 0.000 1.000 131 E CA 1.763 58.156 56.400 -0.011 0.000 0.803 131 E CB -0.524 29.080 29.700 -0.160 0.000 0.750 131 E HN 0.258 nan 8.360 nan 0.000 0.448 132 Y N 0.226 120.566 120.300 0.068 0.000 2.200 132 Y HA -0.179 4.371 4.550 0.001 0.000 0.290 132 Y C 2.642 178.558 175.900 0.027 0.000 1.137 132 Y CA 0.656 58.775 58.100 0.031 0.000 1.163 132 Y CB -0.975 37.483 38.460 -0.003 0.000 0.988 132 Y HN 0.250 nan 8.280 nan 0.000 0.518 133 c N -0.889 117.784 118.600 0.121 0.000 2.475 133 c HA -0.085 4.486 4.570 0.001 0.000 0.279 133 c C 2.701 176.844 174.090 0.088 0.000 1.322 133 c CA 0.428 56.793 56.329 0.061 0.000 1.734 133 c CB -0.909 41.527 42.510 -0.123 0.000 2.005 133 c HN 0.458 nan 8.230 nan 0.000 0.495 134 M N 1.216 120.859 119.600 0.072 0.000 2.229 134 M HA -0.015 4.466 4.480 0.001 0.000 0.264 134 M C 2.422 178.754 176.300 0.054 0.000 1.063 134 M CA 1.531 56.873 55.300 0.070 0.000 1.114 134 M CB -1.577 31.103 32.600 0.134 0.000 1.387 134 M HN 0.405 nan 8.290 nan 0.000 0.420 135 A N -0.662 122.215 122.820 0.095 0.000 1.933 135 A HA -0.213 4.108 4.320 0.001 0.000 0.218 135 A C 2.141 179.772 177.584 0.079 0.000 1.175 135 A CA 1.397 53.483 52.037 0.082 0.000 0.628 135 A CB -1.082 17.992 19.000 0.124 0.000 0.814 135 A HN 0.510 nan 8.150 nan 0.000 0.444 136 Y N 0.551 120.851 120.300 0.001 0.000 2.145 136 Y HA -0.182 4.369 4.550 0.002 0.000 0.286 136 Y C 1.921 177.799 175.900 -0.036 0.000 1.145 136 Y CA 1.617 59.704 58.100 -0.021 0.000 1.148 136 Y CB -0.391 38.051 38.460 -0.030 0.000 0.981 136 Y HN 0.256 nan 8.280 nan 0.000 0.507 137 I N 0.443 120.841 120.570 -0.288 0.000 2.163 137 I HA -0.359 3.812 4.170 0.001 0.000 0.243 137 I C 2.706 178.668 176.117 -0.259 0.000 1.085 137 I CA 1.434 62.518 61.300 -0.359 0.000 1.347 137 I CB -0.802 37.086 38.000 -0.186 0.000 1.044 137 I HN 0.383 nan 8.210 nan 0.000 0.408 138 A N 0.618 123.348 122.820 -0.151 0.000 1.933 138 A HA -0.169 4.152 4.320 0.001 0.000 0.218 138 A C 2.532 180.044 177.584 -0.120 0.000 1.175 138 A CA 1.817 53.782 52.037 -0.120 0.000 0.628 138 A CB -0.807 18.153 19.000 -0.068 0.000 0.814 138 A HN 0.451 nan 8.150 nan 0.000 0.444 139 A N -0.550 122.202 122.820 -0.114 0.000 1.933 139 A HA 0.111 4.432 4.320 0.001 0.000 0.218 139 A C 2.361 179.873 177.584 -0.120 0.000 1.175 139 A CA 1.979 53.964 52.037 -0.087 0.000 0.628 139 A CB -1.240 17.734 19.000 -0.043 0.000 0.814 139 A HN 0.685 nan 8.150 nan 0.000 0.444 140 G N -0.200 108.473 108.800 -0.211 0.000 2.394 140 G HA2 -0.089 3.872 3.960 0.001 0.000 0.214 140 G HA3 -0.089 3.872 3.960 0.001 0.000 0.214 140 G C 1.515 176.329 174.900 -0.142 0.000 1.176 140 G CA 0.966 45.948 45.100 -0.198 0.000 0.786 140 G HN 0.455 nan 8.290 nan 0.000 0.533 141 I N 1.171 121.642 120.570 -0.166 0.000 2.315 141 I HA -0.033 4.138 4.170 0.001 0.000 0.248 141 I C 2.713 178.754 176.117 -0.125 0.000 1.117 141 I CA 1.053 62.260 61.300 -0.155 0.000 1.404 141 I CB -0.124 37.737 38.000 -0.232 0.000 1.071 141 I HN 0.259 nan 8.210 nan 0.000 0.419 142 G N 0.593 109.328 108.800 -0.108 0.000 3.042 142 G HA2 0.329 4.290 3.960 0.001 0.000 0.212 142 G HA3 0.329 4.290 3.960 0.001 0.000 0.212 142 G C 0.702 175.580 174.900 -0.037 0.000 1.166 142 G CA 0.118 45.178 45.100 -0.067 0.000 0.767 142 G HN 0.352 nan 8.290 nan 0.000 0.546 143 A N 0.129 122.925 122.820 -0.041 0.000 2.561 143 A HA 0.463 4.784 4.320 0.001 0.000 0.251 143 A C 1.759 179.338 177.584 -0.009 0.000 1.062 143 A CA 0.937 52.960 52.037 -0.024 0.000 0.761 143 A CB -0.434 18.550 19.000 -0.026 0.000 0.986 143 A HN 1.614 nan 8.150 nan 0.000 0.510 144 G N 1.337 110.135 108.800 -0.004 0.000 2.184 144 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 144 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 144 G C 0.132 175.038 174.900 0.009 0.000 0.975 144 G CA 0.675 45.777 45.100 0.003 0.000 0.642 144 G HN 0.778 nan 8.290 nan 0.000 0.536 145 L N 0.000 121.229 121.223 0.010 0.000 2.949 145 L HA 0.000 4.341 4.340 0.001 0.000 0.249 145 L CA 0.000 54.852 54.840 0.020 0.000 0.813 145 L CB 0.000 42.075 42.059 0.026 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502