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 3gpw_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.756 174.700 0.093 0.000 1.109 1 T CA 0.000 62.154 62.100 0.089 0.000 1.349 1 T CB 0.000 68.908 68.868 0.067 0.000 0.612 2 T N 2.647 117.247 114.554 0.076 0.000 2.928 2 T HA 0.790 5.140 4.350 0.000 0.000 0.296 2 T C -0.561 174.172 174.700 0.056 0.000 1.000 2 T CA -0.835 61.307 62.100 0.071 0.000 0.989 2 T CB 1.620 70.536 68.868 0.081 0.000 1.005 2 T HN 0.899 nan 8.240 nan 0.000 0.442 3 T N 1.901 116.483 114.554 0.045 0.000 2.933 3 T HA 0.824 5.174 4.350 0.000 0.000 0.305 3 T C -0.995 173.725 174.700 0.034 0.000 1.092 3 T CA -1.006 61.123 62.100 0.049 0.000 1.008 3 T CB 1.604 70.507 68.868 0.058 0.000 1.102 3 T HN 0.572 nan 8.240 nan 0.000 0.469 4 L N -0.817 120.438 121.223 0.053 0.000 2.479 4 L HA 1.061 5.401 4.340 0.000 0.000 0.255 4 L C -1.514 175.422 176.870 0.110 0.000 1.026 4 L CA -1.432 53.447 54.840 0.065 0.000 0.842 4 L CB 1.055 43.139 42.059 0.040 0.000 1.444 4 L HN 1.322 nan 8.230 nan 0.000 0.409 5 A N 1.771 124.688 122.820 0.162 0.000 2.532 5 A HA 0.795 5.115 4.320 0.000 0.000 0.296 5 A C -1.492 176.214 177.584 0.202 0.000 1.058 5 A CA -0.364 51.748 52.037 0.125 0.000 0.729 5 A CB 1.174 20.264 19.000 0.150 0.000 1.285 5 A HN 1.151 nan 8.150 nan 0.000 0.396 6 F N -0.199 119.793 119.950 0.068 0.000 2.613 6 F HA 0.869 5.396 4.527 0.000 0.000 0.310 6 F C -0.474 175.422 175.800 0.159 0.000 1.085 6 F CA -1.008 57.014 58.000 0.038 0.000 0.945 6 F CB 1.442 40.408 39.000 -0.058 0.000 1.298 6 F HN 0.600 nan 8.300 nan 0.000 0.455 7 R N 2.267 123.022 120.500 0.424 0.000 2.486 7 R HA 0.782 5.122 4.340 0.000 0.000 0.286 7 R C -1.284 175.428 176.300 0.686 0.000 0.999 7 R CA -0.559 55.819 56.100 0.462 0.000 0.993 7 R CB 1.404 31.953 30.300 0.415 0.000 1.084 7 R HN 0.871 nan 8.270 nan 0.000 0.487 8 F N -1.157 118.706 119.950 -0.145 0.000 2.877 8 F HA 0.183 4.710 4.527 0.000 0.000 0.319 8 F C -1.040 173.881 175.800 -1.465 0.000 1.174 8 F CA -1.480 55.999 58.000 -0.869 0.000 0.903 8 F CB 1.027 39.883 39.000 -0.239 0.000 1.357 8 F HN 0.244 nan 8.300 nan 0.000 0.472 9 Q N 2.691 121.306 119.800 -1.975 0.000 2.436 9 Q HA -0.044 4.296 4.340 0.000 0.000 0.292 9 Q C 0.327 175.768 176.000 -0.931 0.000 1.229 9 Q CA 0.342 55.426 55.803 -1.198 0.000 1.008 9 Q CB 0.531 28.864 28.738 -0.676 0.000 1.220 9 Q HN 0.743 nan 8.270 nan 0.000 0.432 10 K N 2.402 122.849 120.400 0.079 0.000 2.651 10 K HA -0.208 4.112 4.320 0.000 0.000 0.195 10 K C 0.865 177.516 176.600 0.085 0.000 1.049 10 K CA 1.353 57.682 56.287 0.070 0.000 0.917 10 K CB -0.686 31.847 32.500 0.054 0.000 0.771 10 K HN 0.702 nan 8.250 nan 0.000 0.520 11 G N -0.742 107.660 108.800 -0.664 0.000 3.387 11 G HA2 0.685 4.645 3.960 0.000 0.000 0.194 11 G HA3 0.685 4.645 3.960 0.000 0.000 0.194 11 G C -0.863 174.159 174.900 0.203 0.000 1.417 11 G CA -0.734 44.339 45.100 -0.045 0.000 0.777 11 G HN 0.112 nan 8.290 nan 0.000 0.721 12 I N 0.841 121.664 120.570 0.422 0.000 2.619 12 I HA 0.384 4.554 4.170 0.000 0.000 0.292 12 I C -1.292 174.941 176.117 0.194 0.000 1.100 12 I CA -0.696 60.776 61.300 0.286 0.000 1.043 12 I CB 2.530 40.637 38.000 0.178 0.000 1.239 12 I HN 0.062 nan 8.210 nan 0.000 0.420 13 I N 6.263 126.639 120.570 -0.324 0.000 2.377 13 I HA 0.468 4.638 4.170 0.000 0.000 0.293 13 I C -0.178 175.769 176.117 -0.283 0.000 0.987 13 I CA -0.881 60.151 61.300 -0.447 0.000 1.185 13 I CB 1.707 39.058 38.000 -1.081 0.000 1.341 13 I HN 0.142 nan 8.210 nan 0.000 0.455 14 V N 5.359 125.263 119.914 -0.018 0.000 2.483 14 V HA 0.831 4.951 4.120 0.000 0.000 0.297 14 V C -0.129 176.047 176.094 0.136 0.000 1.027 14 V CA -0.590 61.745 62.300 0.059 0.000 0.855 14 V CB 1.720 33.592 31.823 0.082 0.000 0.995 14 V HN 0.890 nan 8.190 nan 0.000 0.424 15 A N 4.694 127.576 122.820 0.104 0.000 2.422 15 A HA 0.996 5.316 4.320 0.000 0.000 0.302 15 A C -0.854 176.793 177.584 0.105 0.000 1.041 15 A CA -0.532 51.578 52.037 0.122 0.000 0.708 15 A CB 2.140 21.190 19.000 0.083 0.000 1.257 15 A HN 1.585 nan 8.150 nan 0.000 0.414 16 V N -0.237 119.747 119.914 0.117 0.000 3.159 16 V HA 0.810 4.930 4.120 0.000 0.000 0.308 16 V C -0.634 175.509 176.094 0.082 0.000 1.190 16 V CA -0.648 61.706 62.300 0.090 0.000 1.037 16 V CB 1.911 33.785 31.823 0.086 0.000 1.060 16 V HN 1.022 nan 8.190 nan 0.000 0.437 17 D N 1.211 121.649 120.400 0.062 0.000 2.507 17 D HA 0.472 5.112 4.640 0.000 0.000 0.280 17 D C 0.343 176.669 176.300 0.044 0.000 1.219 17 D CA 0.145 54.174 54.000 0.049 0.000 1.085 17 D CB 1.775 42.596 40.800 0.035 0.000 1.134 17 D HN 1.238 nan 8.370 nan 0.000 0.583 18 S N -1.886 113.830 115.700 0.026 0.000 3.025 18 S HA 0.188 4.658 4.470 0.000 0.000 0.251 18 S C 0.102 174.701 174.600 -0.002 0.000 0.954 18 S CA -0.854 57.357 58.200 0.018 0.000 1.092 18 S CB 0.020 63.233 63.200 0.021 0.000 1.079 18 S HN 0.551 nan 8.310 nan 0.000 0.543 19 R N 1.272 121.771 120.500 -0.002 0.000 2.368 19 R HA 0.781 5.121 4.340 0.000 0.000 0.302 19 R C -0.868 175.426 176.300 -0.009 0.000 1.002 19 R CA -0.197 55.892 56.100 -0.019 0.000 0.929 19 R CB 1.206 31.495 30.300 -0.019 0.000 1.073 19 R HN 0.387 nan 8.270 nan 0.000 0.464 20 A N 2.779 125.576 122.820 -0.037 0.000 2.330 20 A HA 0.513 4.833 4.320 0.000 0.000 0.313 20 A C -0.809 176.744 177.584 -0.053 0.000 1.124 20 A CA -0.627 51.393 52.037 -0.028 0.000 0.774 20 A CB 1.449 20.434 19.000 -0.025 0.000 1.198 20 A HN 0.822 nan 8.150 nan 0.000 0.465 21 T N -1.116 113.434 114.554 -0.007 0.000 2.906 21 T HA 0.808 5.158 4.350 0.000 0.000 0.295 21 T C -0.494 174.232 174.700 0.043 0.000 1.061 21 T CA -0.195 61.913 62.100 0.014 0.000 1.000 21 T CB 1.960 70.901 68.868 0.120 0.000 1.103 21 T HN 1.793 nan 8.240 nan 0.000 0.486 22 A N 1.257 124.155 122.820 0.130 0.000 2.702 22 A HA 0.844 5.164 4.320 0.000 0.000 0.305 22 A C 0.923 178.600 177.584 0.156 0.000 1.213 22 A CA 0.112 52.230 52.037 0.136 0.000 0.745 22 A CB -0.155 18.976 19.000 0.218 0.000 1.161 22 A HN 2.284 nan 8.150 nan 0.000 0.445 23 G N 2.246 111.082 108.800 0.060 0.000 2.527 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.262 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.262 23 G C 0.575 175.595 174.900 0.201 0.000 1.153 23 G CA 0.349 45.503 45.100 0.089 0.000 0.954 23 G HN 0.705 nan 8.290 nan 0.000 0.552 24 N N 0.367 119.211 118.700 0.239 0.000 2.299 24 N HA 0.060 4.800 4.740 0.000 0.000 0.187 24 N C 0.680 176.348 175.510 0.262 0.000 1.099 24 N CA 0.413 53.620 53.050 0.262 0.000 0.867 24 N CB 0.214 38.811 38.487 0.183 0.000 0.974 24 N HN 0.604 nan 8.380 nan 0.000 0.477 25 W N 2.490 123.833 121.300 0.072 0.000 2.303 25 W HA 0.187 4.847 4.660 0.000 0.000 0.318 25 W C -0.953 175.599 176.519 0.055 0.000 1.362 25 W CA -0.212 57.161 57.345 0.047 0.000 1.234 25 W CB 0.684 30.161 29.460 0.029 0.000 1.248 25 W HN -0.373 nan 8.180 nan 0.000 0.546 26 V N 8.979 128.457 119.914 -0.726 0.000 2.339 26 V HA 0.067 4.187 4.120 0.000 0.000 0.261 26 V C 1.217 176.551 176.094 -1.266 0.000 1.058 26 V CA 0.488 62.355 62.300 -0.721 0.000 0.897 26 V CB 0.196 31.738 31.823 -0.468 0.000 1.052 26 V HN 0.801 nan 8.190 nan 0.000 0.480 27 A N 4.084 126.415 122.820 -0.815 0.000 1.929 27 A HA 0.149 4.469 4.320 0.000 0.000 0.216 27 A C 1.166 178.598 177.584 -0.254 0.000 1.176 27 A CA 1.331 53.106 52.037 -0.437 0.000 0.628 27 A CB 0.115 19.096 19.000 -0.032 0.000 0.816 27 A HN 0.772 nan 8.150 nan 0.000 0.444 28 S N -2.732 112.833 115.700 -0.225 0.000 2.552 28 S HA 0.431 4.901 4.470 0.000 0.000 0.272 28 S C -0.874 173.655 174.600 -0.118 0.000 1.150 28 S CA -0.563 57.556 58.200 -0.135 0.000 0.849 28 S CB 1.093 64.256 63.200 -0.061 0.000 1.113 28 S HN 0.226 nan 8.310 nan 0.000 0.458 29 Q N 1.356 121.102 119.800 -0.090 0.000 2.189 29 Q HA 0.171 4.511 4.340 0.000 0.000 0.223 29 Q C 0.278 176.256 176.000 -0.037 0.000 0.828 29 Q CA 0.387 56.149 55.803 -0.069 0.000 0.967 29 Q CB 1.257 29.951 28.738 -0.075 0.000 1.139 29 Q HN 0.830 nan 8.270 nan 0.000 0.497 30 T N -2.732 111.804 114.554 -0.029 0.000 3.533 30 T HA 0.401 4.751 4.350 0.000 0.000 0.275 30 T C 0.005 174.701 174.700 -0.006 0.000 1.000 30 T CA -0.266 61.827 62.100 -0.012 0.000 1.015 30 T CB 0.044 68.906 68.868 -0.010 0.000 1.153 30 T HN -0.223 nan 8.240 nan 0.000 0.504 31 V N 1.667 121.578 119.914 -0.005 0.000 2.644 31 V HA 0.513 4.633 4.120 0.000 0.000 0.295 31 V C 0.012 176.110 176.094 0.007 0.000 1.053 31 V CA -0.814 61.485 62.300 -0.001 0.000 0.987 31 V CB 1.459 33.281 31.823 -0.003 0.000 1.006 31 V HN 0.366 nan 8.190 nan 0.000 0.472 32 K N 3.188 123.589 120.400 0.001 0.000 2.258 32 K HA 0.371 4.691 4.320 0.000 0.000 0.284 32 K C 0.346 176.945 176.600 -0.000 0.000 1.051 32 K CA 0.141 56.427 56.287 -0.001 0.000 0.923 32 K CB 0.629 33.115 32.500 -0.023 0.000 1.046 32 K HN 0.456 nan 8.250 nan 0.000 0.474 33 K N 0.972 121.378 120.400 0.011 0.000 2.413 33 K HA 0.207 4.527 4.320 0.000 0.000 0.204 33 K C -0.601 175.987 176.600 -0.020 0.000 1.041 33 K CA -0.063 56.228 56.287 0.007 0.000 1.082 33 K CB 0.953 33.469 32.500 0.027 0.000 0.871 33 K HN 0.171 nan 8.250 nan 0.000 0.535 34 V N 2.475 122.356 119.914 -0.055 0.000 2.487 34 V HA 0.347 4.467 4.120 0.000 0.000 0.298 34 V C -0.580 175.387 176.094 -0.211 0.000 1.028 34 V CA -0.875 61.325 62.300 -0.168 0.000 0.860 34 V CB 2.064 33.715 31.823 -0.286 0.000 0.991 34 V HN 0.085 nan 8.190 nan 0.000 0.427 35 I N 3.628 124.072 120.570 -0.209 0.000 2.377 35 I HA 0.396 4.566 4.170 0.000 0.000 0.293 35 I C 0.415 176.376 176.117 -0.259 0.000 0.987 35 I CA -0.411 60.782 61.300 -0.178 0.000 1.185 35 I CB 1.874 39.822 38.000 -0.086 0.000 1.341 35 I HN 0.707 nan 8.210 nan 0.000 0.455 36 E N 5.799 125.848 120.200 -0.253 0.000 1.924 36 E HA 0.124 4.474 4.350 0.000 0.000 0.261 36 E C 0.847 177.431 176.600 -0.027 0.000 1.088 36 E CA -0.453 55.801 56.400 -0.243 0.000 0.909 36 E CB 0.724 30.293 29.700 -0.218 0.000 1.112 36 E HN 0.351 nan 8.360 nan 0.000 0.425 37 I N 2.202 122.767 120.570 -0.008 0.000 2.087 37 I HA -0.304 3.866 4.170 0.000 0.000 0.240 37 I C 0.985 177.157 176.117 0.092 0.000 1.054 37 I CA 1.529 62.853 61.300 0.039 0.000 1.311 37 I CB -1.210 36.822 38.000 0.053 0.000 1.024 37 I HN 0.567 nan 8.210 nan 0.000 0.402 38 N N -2.893 115.918 118.700 0.184 0.000 3.106 38 N HA 0.249 4.989 4.740 0.000 0.000 0.253 38 N C -2.698 173.002 175.510 0.315 0.000 1.506 38 N CA -1.428 51.746 53.050 0.207 0.000 0.876 38 N CB 0.297 38.895 38.487 0.185 0.000 1.452 38 N HN -0.319 nan 8.380 nan 0.000 0.542 39 P HA 0.053 nan 4.420 nan 0.000 0.224 39 P C -0.165 176.692 177.300 -0.738 0.000 1.142 39 P CA 1.289 64.102 63.100 -0.479 0.000 0.778 39 P CB -0.122 31.142 31.700 -0.726 0.000 0.764 40 F N -2.825 117.186 119.950 0.102 0.000 2.746 40 F HA 0.263 4.790 4.527 0.000 0.000 0.313 40 F C 0.845 176.803 175.800 0.264 0.000 1.095 40 F CA -0.136 57.946 58.000 0.137 0.000 1.224 40 F CB 0.343 39.383 39.000 0.067 0.000 1.060 40 F HN -0.293 nan 8.300 nan 0.000 0.584 41 L N 1.757 123.240 121.223 0.433 0.000 2.362 41 L HA 0.582 4.922 4.340 0.000 0.000 0.275 41 L C -0.838 176.123 176.870 0.153 0.000 0.998 41 L CA -0.596 54.411 54.840 0.278 0.000 0.820 41 L CB 2.456 44.628 42.059 0.189 0.000 1.270 41 L HN -0.110 nan 8.230 nan 0.000 0.415 42 L N 1.731 122.978 121.223 0.039 0.000 2.354 42 L HA 0.845 5.185 4.340 0.000 0.000 0.269 42 L C 0.070 176.882 176.870 -0.096 0.000 1.005 42 L CA -0.611 54.126 54.840 -0.172 0.000 0.819 42 L CB 2.287 44.148 42.059 -0.330 0.000 1.311 42 L HN 0.684 nan 8.230 nan 0.000 0.423 43 G N -0.107 108.609 108.800 -0.140 0.000 2.617 43 G HA2 0.594 4.554 3.960 0.000 0.000 0.306 43 G HA3 0.594 4.554 3.960 0.000 0.000 0.306 43 G C -0.685 174.163 174.900 -0.086 0.000 1.360 43 G CA -0.353 44.707 45.100 -0.067 0.000 0.983 43 G HN 0.498 nan 8.290 nan 0.000 0.496 44 T N -0.433 114.099 114.554 -0.037 0.000 2.928 44 T HA 0.717 5.067 4.350 0.000 0.000 0.284 44 T C 0.185 174.885 174.700 -0.000 0.000 1.008 44 T CA -0.725 61.363 62.100 -0.021 0.000 1.057 44 T CB 1.548 70.427 68.868 0.018 0.000 1.018 44 T HN 0.356 nan 8.240 nan 0.000 0.493 45 M N 2.170 121.774 119.600 0.007 0.000 2.134 45 M HA 0.647 5.127 4.480 0.000 0.000 0.310 45 M C -0.618 175.700 176.300 0.030 0.000 0.966 45 M CA -0.834 54.477 55.300 0.018 0.000 0.922 45 M CB 1.989 34.596 32.600 0.013 0.000 1.537 45 M HN 0.927 nan 8.290 nan 0.000 0.424 46 A N 2.364 125.207 122.820 0.037 0.000 2.435 46 A HA 1.009 5.329 4.320 0.000 0.000 0.304 46 A C 0.225 177.832 177.584 0.039 0.000 1.064 46 A CA 0.161 52.225 52.037 0.045 0.000 0.727 46 A CB 1.501 20.541 19.000 0.066 0.000 1.284 46 A HN 1.129 nan 8.150 nan 0.000 0.415 47 G N 0.680 109.499 108.800 0.032 0.000 2.754 47 G HA2 0.316 4.276 3.960 0.000 0.000 0.241 47 G HA3 0.316 4.276 3.960 0.000 0.000 0.241 47 G C 0.658 175.567 174.900 0.014 0.000 1.281 47 G CA 0.113 45.226 45.100 0.022 0.000 0.971 47 G HN 2.155 nan 8.290 nan 0.000 0.569 48 G N 0.431 109.240 108.800 0.015 0.000 2.349 48 G HA2 0.661 4.621 3.960 0.000 0.000 0.281 48 G HA3 0.661 4.621 3.960 0.000 0.000 0.281 48 G C 1.091 176.003 174.900 0.020 0.000 1.182 48 G CA 1.299 46.406 45.100 0.012 0.000 0.899 48 G HN 1.809 nan 8.290 nan 0.000 0.455 49 A N 3.392 126.220 122.820 0.014 0.000 1.865 49 A HA 0.084 4.404 4.320 0.000 0.000 0.217 49 A C 2.787 180.383 177.584 0.019 0.000 1.191 49 A CA 2.461 54.508 52.037 0.016 0.000 0.623 49 A CB -0.770 18.237 19.000 0.012 0.000 0.826 49 A HN 1.215 nan 8.150 nan 0.000 0.444 50 A N -0.013 122.810 122.820 0.005 0.000 1.865 50 A HA -0.227 4.093 4.320 0.000 0.000 0.217 50 A C 1.812 179.400 177.584 0.006 0.000 1.191 50 A CA 2.038 54.070 52.037 -0.008 0.000 0.623 50 A CB -0.762 18.207 19.000 -0.051 0.000 0.826 50 A HN 0.486 nan 8.150 nan 0.000 0.444 51 D N -0.375 120.036 120.400 0.018 0.000 2.104 51 D HA -0.144 4.496 4.640 0.000 0.000 0.194 51 D C 2.117 178.533 176.300 0.193 0.000 0.994 51 D CA 1.610 55.672 54.000 0.104 0.000 0.830 51 D CB -0.703 40.159 40.800 0.103 0.000 0.959 51 D HN 0.463 nan 8.370 nan 0.000 0.452 52 C N 0.414 119.787 119.300 0.123 0.000 2.462 52 C HA -0.084 4.376 4.460 0.000 0.000 0.278 52 C C 2.740 177.796 174.990 0.109 0.000 1.253 52 C CA 0.332 59.422 59.018 0.121 0.000 1.713 52 C CB -0.909 26.870 27.740 0.065 0.000 2.049 52 C HN 0.410 nan 8.230 nan 0.000 0.477 53 Q N -0.554 119.287 119.800 0.068 0.000 2.077 53 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 53 Q C 2.012 178.030 176.000 0.030 0.000 0.989 53 Q CA 2.016 57.842 55.803 0.038 0.000 0.853 53 Q CB -0.296 28.459 28.738 0.028 0.000 0.907 53 Q HN 0.739 nan 8.270 nan 0.000 0.418 54 F N -0.901 118.960 119.950 -0.148 0.000 2.051 54 F HA -0.212 4.315 4.527 0.000 0.000 0.296 54 F C 1.486 177.121 175.800 -0.275 0.000 1.122 54 F CA 1.735 59.548 58.000 -0.312 0.000 1.201 54 F CB -0.407 38.240 39.000 -0.588 0.000 0.978 54 F HN 0.149 nan 8.300 nan 0.000 0.472 55 W N 0.644 122.066 121.300 0.204 0.000 2.467 55 W HA -0.044 4.616 4.660 -0.000 0.000 0.275 55 W C 2.302 178.938 176.519 0.195 0.000 1.239 55 W CA 0.824 58.264 57.345 0.159 0.000 1.266 55 W CB -0.307 29.201 29.460 0.080 0.000 1.112 55 W HN 0.072 nan 8.180 nan 0.000 0.576 56 E N -0.547 119.818 120.200 0.275 0.000 2.158 56 E HA -0.112 4.238 4.350 0.000 0.000 0.191 56 E C 1.967 178.626 176.600 0.099 0.000 0.982 56 E CA 1.399 57.904 56.400 0.175 0.000 0.823 56 E CB -0.152 29.603 29.700 0.091 0.000 0.766 56 E HN 0.126 nan 8.360 nan 0.000 0.468 57 T N 0.287 114.857 114.554 0.026 0.000 2.821 57 T HA -0.163 4.187 4.350 0.000 0.000 0.267 57 T C 1.199 175.888 174.700 -0.019 0.000 1.046 57 T CA 0.984 63.059 62.100 -0.041 0.000 1.139 57 T CB -0.293 68.500 68.868 -0.126 0.000 0.871 57 T HN 0.401 nan 8.240 nan 0.000 0.454 58 W N 1.863 123.033 121.300 -0.217 0.000 2.358 58 W HA -0.053 4.607 4.660 0.000 0.000 0.303 58 W C 1.823 178.343 176.519 0.003 0.000 1.208 58 W CA 0.397 57.655 57.345 -0.145 0.000 1.274 58 W CB -0.620 28.773 29.460 -0.111 0.000 1.138 58 W HN 0.140 nan 8.180 nan 0.000 0.515 59 L N 1.761 123.076 121.223 0.153 0.000 2.043 59 L HA -0.032 4.308 4.340 0.000 0.000 0.212 59 L C 2.408 179.170 176.870 -0.181 0.000 1.075 59 L CA 2.762 57.551 54.840 -0.085 0.000 0.752 59 L CB -1.543 40.579 42.059 0.105 0.000 0.891 59 L HN 0.144 nan 8.230 nan 0.000 0.432 60 G N -1.560 107.189 108.800 -0.085 0.000 2.476 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 60 G C 1.586 176.415 174.900 -0.120 0.000 1.164 60 G CA 1.015 46.074 45.100 -0.070 0.000 0.768 60 G HN 0.507 nan 8.290 nan 0.000 0.560 61 S N 0.265 115.855 115.700 -0.184 0.000 2.382 61 S HA -0.096 4.374 4.470 0.000 0.000 0.228 61 S C 2.447 176.895 174.600 -0.254 0.000 1.027 61 S CA 1.182 59.264 58.200 -0.197 0.000 0.991 61 S CB -0.149 62.928 63.200 -0.205 0.000 0.823 61 S HN 0.342 nan 8.310 nan 0.000 0.469 62 Q N 0.354 119.898 119.800 -0.428 0.000 2.123 62 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 62 Q C 2.489 178.377 176.000 -0.188 0.000 0.966 62 Q CA 0.808 56.375 55.803 -0.393 0.000 0.845 62 Q CB -0.946 27.395 28.738 -0.661 0.000 0.907 62 Q HN 0.557 nan 8.270 nan 0.000 0.439 63 C N 0.593 119.798 119.300 -0.158 0.000 2.453 63 C HA -0.086 4.374 4.460 0.000 0.000 0.277 63 C C 2.798 177.792 174.990 0.007 0.000 1.262 63 C CA 0.769 59.746 59.018 -0.069 0.000 1.718 63 C CB -0.757 26.950 27.740 -0.054 0.000 2.031 63 C HN 0.457 nan 8.230 nan 0.000 0.480 64 R N 1.037 121.527 120.500 -0.017 0.000 2.083 64 R HA -0.101 4.239 4.340 0.000 0.000 0.237 64 R C 1.835 178.140 176.300 0.008 0.000 1.137 64 R CA 1.704 57.807 56.100 0.005 0.000 0.951 64 R CB -1.136 29.157 30.300 -0.012 0.000 0.851 64 R HN 0.312 nan 8.270 nan 0.000 0.434 65 L N 0.223 121.437 121.223 -0.016 0.000 2.079 65 L HA -0.139 4.201 4.340 0.000 0.000 0.210 65 L C 2.221 179.097 176.870 0.010 0.000 1.081 65 L CA 2.273 57.104 54.840 -0.015 0.000 0.752 65 L CB -1.172 40.863 42.059 -0.039 0.000 0.896 65 L HN 0.453 nan 8.230 nan 0.000 0.433 66 H N -0.265 118.768 119.070 -0.061 0.000 2.326 66 H HA -0.125 4.431 4.556 0.000 0.000 0.301 66 H C 2.051 177.356 175.328 -0.038 0.000 1.081 66 H CA 2.020 58.039 56.048 -0.049 0.000 1.334 66 H CB 0.209 29.938 29.762 -0.055 0.000 1.385 66 H HN 0.424 nan 8.280 nan 0.000 0.504 67 E N 0.084 120.344 120.200 0.100 0.000 2.204 67 E HA -0.132 4.218 4.350 0.000 0.000 0.195 67 E C 2.219 178.799 176.600 -0.033 0.000 0.990 67 E CA 0.891 57.312 56.400 0.036 0.000 0.821 67 E CB 0.075 29.814 29.700 0.065 0.000 0.750 67 E HN 0.524 nan 8.360 nan 0.000 0.477 68 L N 0.059 121.262 121.223 -0.033 0.000 2.095 68 L HA -0.094 4.246 4.340 0.000 0.000 0.204 68 L C 2.578 179.409 176.870 -0.065 0.000 1.080 68 L CA 0.818 55.636 54.840 -0.038 0.000 0.759 68 L CB -0.075 41.969 42.059 -0.025 0.000 0.914 68 L HN -0.022 nan 8.230 nan 0.000 0.439 69 R N -0.239 120.202 120.500 -0.098 0.000 2.073 69 R HA -0.076 4.264 4.340 0.000 0.000 0.229 69 R C 1.584 177.792 176.300 -0.153 0.000 1.120 69 R CA 0.976 57.005 56.100 -0.119 0.000 0.967 69 R CB 0.196 30.416 30.300 -0.133 0.000 0.862 69 R HN 0.176 nan 8.270 nan 0.000 0.436 70 E N 0.061 120.118 120.200 -0.237 0.000 2.476 70 E HA 0.045 4.395 4.350 0.000 0.000 0.196 70 E C -0.309 176.215 176.600 -0.125 0.000 1.029 70 E CA -0.020 56.248 56.400 -0.220 0.000 0.896 70 E CB 0.668 30.133 29.700 -0.392 0.000 1.012 70 E HN 0.071 nan 8.360 nan 0.000 0.475 71 K N 1.423 121.767 120.400 -0.093 0.000 3.078 71 K HA -0.245 4.075 4.320 0.000 0.000 0.261 71 K C -0.164 176.409 176.600 -0.044 0.000 0.947 71 K CA 1.022 57.276 56.287 -0.054 0.000 0.702 71 K CB -1.010 31.464 32.500 -0.044 0.000 1.318 71 K HN 0.266 nan 8.250 nan 0.000 0.473 72 E N -0.236 119.941 120.200 -0.037 0.000 2.378 72 E HA 0.202 4.552 4.350 0.000 0.000 0.283 72 E C -1.077 175.540 176.600 0.027 0.000 0.979 72 E CA -1.002 55.390 56.400 -0.014 0.000 0.795 72 E CB 1.205 30.903 29.700 -0.005 0.000 1.221 72 E HN 0.247 nan 8.360 nan 0.000 0.428 73 R N 4.222 124.705 120.500 -0.029 0.000 2.538 73 R HA 0.128 4.468 4.340 0.000 0.000 0.282 73 R C 0.046 176.350 176.300 0.007 0.000 1.009 73 R CA 0.017 56.079 56.100 -0.063 0.000 1.063 73 R CB 0.333 30.505 30.300 -0.215 0.000 0.945 73 R HN 0.606 nan 8.270 nan 0.000 0.414 74 I N 3.836 124.406 120.570 -0.000 0.000 2.634 74 I HA -0.008 4.162 4.170 0.000 0.000 0.284 74 I C 0.188 176.244 176.117 -0.102 0.000 1.124 74 I CA 0.181 61.393 61.300 -0.147 0.000 1.417 74 I CB 0.903 38.702 38.000 -0.336 0.000 1.396 74 I HN 0.867 nan 8.210 nan 0.000 0.571 75 S N 5.451 121.089 115.700 -0.104 0.000 2.592 75 S HA 0.151 4.621 4.470 0.000 0.000 0.271 75 S C 0.983 175.571 174.600 -0.020 0.000 1.326 75 S CA -0.865 57.319 58.200 -0.025 0.000 1.024 75 S CB 1.732 64.931 63.200 -0.001 0.000 0.921 75 S HN 0.534 nan 8.310 nan 0.000 0.527 76 V N 2.312 122.267 119.914 0.069 0.000 2.427 76 V HA -0.135 3.985 4.120 0.000 0.000 0.248 76 V C 2.897 179.000 176.094 0.015 0.000 1.051 76 V CA 2.156 64.524 62.300 0.115 0.000 1.048 76 V CB -1.797 30.177 31.823 0.252 0.000 0.666 76 V HN 1.022 nan 8.190 nan 0.000 0.456 77 A N 0.313 123.153 122.820 0.033 0.000 1.865 77 A HA -0.162 4.158 4.320 0.000 0.000 0.217 77 A C 2.452 179.862 177.584 -0.289 0.000 1.191 77 A CA 2.285 54.187 52.037 -0.225 0.000 0.623 77 A CB -0.908 18.105 19.000 0.021 0.000 0.826 77 A HN 0.566 nan 8.150 nan 0.000 0.444 78 A N -0.387 122.335 122.820 -0.164 0.000 1.902 78 A HA 0.184 4.504 4.320 0.000 0.000 0.217 78 A C 2.495 179.966 177.584 -0.190 0.000 1.181 78 A CA 2.106 54.038 52.037 -0.174 0.000 0.623 78 A CB -0.976 17.910 19.000 -0.191 0.000 0.818 78 A HN 1.075 nan 8.150 nan 0.000 0.443 79 A N 0.297 123.011 122.820 -0.177 0.000 1.898 79 A HA -0.075 4.245 4.320 0.000 0.000 0.216 79 A C 2.524 180.037 177.584 -0.118 0.000 1.181 79 A CA 2.267 54.221 52.037 -0.138 0.000 0.620 79 A CB -0.954 17.995 19.000 -0.085 0.000 0.819 79 A HN 1.002 nan 8.150 nan 0.000 0.442 80 S N -0.397 115.195 115.700 -0.181 0.000 2.383 80 S HA -0.154 4.316 4.470 0.000 0.000 0.227 80 S C 1.894 176.374 174.600 -0.201 0.000 1.026 80 S CA 1.593 59.666 58.200 -0.211 0.000 0.981 80 S CB -0.307 62.624 63.200 -0.447 0.000 0.818 80 S HN 0.557 nan 8.310 nan 0.000 0.472 81 K N 0.519 120.783 120.400 -0.228 0.000 2.217 81 K HA 0.219 4.539 4.320 0.000 0.000 0.202 81 K C 1.926 178.491 176.600 -0.058 0.000 1.051 81 K CA 0.831 57.027 56.287 -0.151 0.000 0.952 81 K CB -0.233 32.176 32.500 -0.152 0.000 0.736 81 K HN 0.453 nan 8.250 nan 0.000 0.453 82 I N 0.703 121.249 120.570 -0.039 0.000 2.202 82 I HA -0.288 3.882 4.170 0.000 0.000 0.242 82 I C 2.157 178.369 176.117 0.158 0.000 1.091 82 I CA 0.679 62.006 61.300 0.046 0.000 1.368 82 I CB -0.118 37.868 38.000 -0.022 0.000 1.058 82 I HN 0.180 nan 8.210 nan 0.000 0.410 83 L N 0.061 121.358 121.223 0.124 0.000 2.027 83 L HA -0.201 4.140 4.340 0.000 0.000 0.206 83 L C 2.663 179.553 176.870 0.033 0.000 1.074 83 L CA 1.990 56.923 54.840 0.156 0.000 0.745 83 L CB -0.768 41.353 42.059 0.103 0.000 0.898 83 L HN 0.156 nan 8.230 nan 0.000 0.433 84 S N -0.333 115.358 115.700 -0.015 0.000 2.359 84 S HA -0.276 4.194 4.470 0.000 0.000 0.223 84 S C 1.845 176.446 174.600 0.001 0.000 1.039 84 S CA 2.195 60.371 58.200 -0.039 0.000 1.042 84 S CB -0.605 62.550 63.200 -0.076 0.000 0.915 84 S HN 0.723 nan 8.310 nan 0.000 0.439 85 N N 0.783 119.492 118.700 0.016 0.000 2.244 85 N HA -0.029 4.711 4.740 0.000 0.000 0.183 85 N C 1.816 177.364 175.510 0.063 0.000 1.016 85 N CA 0.881 53.964 53.050 0.054 0.000 0.866 85 N CB -0.165 38.347 38.487 0.042 0.000 0.980 85 N HN 0.299 nan 8.380 nan 0.000 0.430 86 L N 1.302 122.534 121.223 0.016 0.000 2.005 86 L HA -0.079 4.261 4.340 0.000 0.000 0.207 86 L C 2.035 178.800 176.870 -0.174 0.000 1.072 86 L CA 1.530 56.291 54.840 -0.132 0.000 0.744 86 L CB -0.888 40.970 42.059 -0.335 0.000 0.895 86 L HN 0.001 nan 8.230 nan 0.000 0.433 87 V N -0.287 119.506 119.914 -0.203 0.000 2.332 87 V HA -0.356 3.764 4.120 0.000 0.000 0.248 87 V C 2.425 178.512 176.094 -0.011 0.000 1.055 87 V CA 2.149 64.343 62.300 -0.178 0.000 1.038 87 V CB -0.764 30.967 31.823 -0.154 0.000 0.651 87 V HN 0.585 nan 8.190 nan 0.000 0.450 88 Y N 0.059 120.309 120.300 -0.083 0.000 2.333 88 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 88 Y C 2.605 178.466 175.900 -0.065 0.000 1.144 88 Y CA 1.378 59.443 58.100 -0.059 0.000 1.228 88 Y CB 0.104 38.532 38.460 -0.053 0.000 0.985 88 Y HN 0.249 nan 8.280 nan 0.000 0.542 89 Q N -0.854 118.888 119.800 -0.096 0.000 2.224 89 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 89 Q C 1.098 176.873 176.000 -0.375 0.000 0.970 89 Q CA 1.456 57.109 55.803 -0.250 0.000 0.865 89 Q CB -0.342 28.244 28.738 -0.253 0.000 0.922 89 Q HN 0.688 nan 8.270 nan 0.000 0.445 90 Y N 0.243 120.385 120.300 -0.264 0.000 2.457 90 Y HA 0.142 4.692 4.550 0.000 0.000 0.263 90 Y C 0.659 176.435 175.900 -0.206 0.000 1.164 90 Y CA -0.371 57.596 58.100 -0.221 0.000 1.274 90 Y CB 0.397 38.721 38.460 -0.228 0.000 1.097 90 Y HN -0.150 nan 8.280 nan 0.000 0.523 91 K N 0.725 121.032 120.400 -0.155 0.000 2.473 91 K HA 0.075 4.395 4.320 0.000 0.000 0.277 91 K C 1.154 177.680 176.600 -0.122 0.000 1.052 91 K CA 1.398 57.587 56.287 -0.164 0.000 1.114 91 K CB -0.302 32.000 32.500 -0.330 0.000 0.869 91 K HN 0.563 nan 8.250 nan 0.000 0.481 92 G N 2.414 111.177 108.800 -0.061 0.000 2.232 92 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 92 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 92 G C 0.802 175.689 174.900 -0.022 0.000 0.996 92 G CA 0.305 45.378 45.100 -0.045 0.000 0.626 92 G HN 0.752 nan 8.290 nan 0.000 0.509 93 A N 0.038 122.859 122.820 0.001 0.000 2.067 93 A HA 0.527 4.847 4.320 0.000 0.000 0.217 93 A C 2.560 180.156 177.584 0.021 0.000 1.156 93 A CA 2.390 54.447 52.037 0.032 0.000 0.683 93 A CB -0.406 18.668 19.000 0.123 0.000 0.808 93 A HN 2.495 nan 8.150 nan 0.000 0.455 94 G N -1.780 107.025 108.800 0.008 0.000 2.159 94 G HA2 -0.125 3.835 3.960 0.000 0.000 0.170 94 G HA3 -0.125 3.835 3.960 0.000 0.000 0.170 94 G C 0.021 174.915 174.900 -0.010 0.000 1.007 94 G CA -0.093 45.005 45.100 -0.003 0.000 0.672 94 G HN 0.329 nan 8.290 nan 0.000 0.507 95 L N 1.188 122.400 121.223 -0.018 0.000 2.485 95 L HA 0.501 4.841 4.340 0.000 0.000 0.275 95 L C 0.785 177.644 176.870 -0.018 0.000 1.207 95 L CA 0.415 55.234 54.840 -0.035 0.000 0.855 95 L CB 1.417 43.424 42.059 -0.087 0.000 1.114 95 L HN 0.209 nan 8.230 nan 0.000 0.485 96 S N 5.652 121.349 115.700 -0.006 0.000 2.718 96 S HA 0.689 5.159 4.470 0.000 0.000 0.294 96 S C -0.633 173.974 174.600 0.011 0.000 1.157 96 S CA -0.782 57.419 58.200 0.001 0.000 1.121 96 S CB 0.250 63.450 63.200 0.001 0.000 1.015 96 S HN 0.538 nan 8.310 nan 0.000 0.479 97 M N 2.876 122.478 119.600 0.003 0.000 2.325 97 M HA 0.621 5.101 4.480 0.000 0.000 0.285 97 M C -0.611 175.677 176.300 -0.020 0.000 1.119 97 M CA -0.835 54.468 55.300 0.004 0.000 0.959 97 M CB 1.424 34.032 32.600 0.014 0.000 1.737 97 M HN 0.509 nan 8.290 nan 0.000 0.486 98 G N 1.214 110.016 108.800 0.004 0.000 2.574 98 G HA2 0.645 4.605 3.960 0.000 0.000 0.306 98 G HA3 0.645 4.605 3.960 0.000 0.000 0.306 98 G C -1.409 173.486 174.900 -0.009 0.000 1.334 98 G CA -0.406 44.703 45.100 0.015 0.000 0.954 98 G HN 0.800 nan 8.290 nan 0.000 0.500 99 T N 1.253 115.730 114.554 -0.128 0.000 2.900 99 T HA 0.649 4.999 4.350 0.000 0.000 0.303 99 T C -0.881 173.777 174.700 -0.070 0.000 1.142 99 T CA -0.531 61.528 62.100 -0.069 0.000 1.007 99 T CB 1.499 70.329 68.868 -0.063 0.000 1.156 99 T HN 0.333 nan 8.240 nan 0.000 0.490 100 M N 4.145 123.753 119.600 0.013 0.000 2.181 100 M HA 0.571 5.051 4.480 0.000 0.000 0.323 100 M C -0.904 175.432 176.300 0.060 0.000 1.004 100 M CA -0.532 54.801 55.300 0.055 0.000 0.941 100 M CB 1.575 34.246 32.600 0.118 0.000 1.579 100 M HN 0.388 nan 8.290 nan 0.000 0.427 101 I N 3.199 123.828 120.570 0.098 0.000 2.312 101 I HA 0.372 4.542 4.170 0.000 0.000 0.290 101 I C -0.881 175.335 176.117 0.166 0.000 1.008 101 I CA -0.363 61.002 61.300 0.110 0.000 1.226 101 I CB 0.665 38.728 38.000 0.105 0.000 1.371 101 I HN 0.653 nan 8.210 nan 0.000 0.468 102 C N 4.792 124.171 119.300 0.131 0.000 2.408 102 C HA 0.952 5.412 4.460 0.000 0.000 0.321 102 C C 0.637 175.737 174.990 0.183 0.000 1.245 102 C CA -0.503 58.609 59.018 0.157 0.000 1.523 102 C CB 0.985 28.800 27.740 0.125 0.000 2.178 102 C HN 1.010 nan 8.230 nan 0.000 0.488 103 G N 0.694 109.621 108.800 0.211 0.000 2.660 103 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 103 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 103 G C -2.382 172.688 174.900 0.284 0.000 1.432 103 G CA -0.213 45.041 45.100 0.258 0.000 0.807 103 G HN 0.514 nan 8.290 nan 0.000 0.485 104 Y N 1.513 121.917 120.300 0.174 0.000 2.445 104 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 104 Y C 0.997 176.959 175.900 0.104 0.000 1.037 104 Y CA -0.621 57.562 58.100 0.139 0.000 1.296 104 Y CB 1.208 39.747 38.460 0.132 0.000 1.099 104 Y HN 0.807 nan 8.280 nan 0.000 0.496 105 T N -0.700 114.090 114.554 0.393 0.000 3.587 105 T HA 0.151 4.501 4.350 0.000 0.000 0.221 105 T C 0.931 175.764 174.700 0.222 0.000 0.921 105 T CA 0.954 63.179 62.100 0.209 0.000 1.426 105 T CB 0.016 68.951 68.868 0.111 0.000 1.340 105 T HN 0.480 nan 8.240 nan 0.000 0.423 106 E N 1.096 121.360 120.200 0.108 0.000 4.947 106 E HA -0.281 4.069 4.350 0.000 0.000 0.186 106 E C 1.141 177.799 176.600 0.095 0.000 1.005 106 E CA 1.485 57.946 56.400 0.101 0.000 1.475 106 E CB -2.029 27.740 29.700 0.115 0.000 1.754 106 E HN 1.223 nan 8.360 nan 0.000 0.341 107 G N 0.220 109.110 108.800 0.151 0.000 2.568 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 107 G C -2.698 172.034 174.900 -0.280 0.000 1.321 107 G CA -0.424 44.706 45.100 0.050 0.000 0.893 107 G HN 0.114 nan 8.290 nan 0.000 0.569 108 P HA 0.442 nan 4.420 nan 0.000 0.271 108 P C -0.358 176.895 177.300 -0.079 0.000 1.226 108 P CA 0.544 63.379 63.100 -0.442 0.000 0.765 108 P CB 1.129 32.616 31.700 -0.354 0.000 0.835 109 T N 4.408 118.970 114.554 0.014 0.000 2.991 109 T HA 0.501 4.851 4.350 0.000 0.000 0.303 109 T C -0.591 174.168 174.700 0.099 0.000 1.015 109 T CA -0.350 61.781 62.100 0.051 0.000 1.007 109 T CB 0.668 69.595 68.868 0.099 0.000 1.034 109 T HN 0.062 nan 8.240 nan 0.000 0.446 110 I N 2.921 123.527 120.570 0.060 0.000 2.433 110 I HA 0.496 4.666 4.170 0.000 0.000 0.292 110 I C -0.986 175.182 176.117 0.086 0.000 1.001 110 I CA -1.631 59.768 61.300 0.164 0.000 1.119 110 I CB 1.113 39.289 38.000 0.294 0.000 1.289 110 I HN 0.645 nan 8.210 nan 0.000 0.438 111 Y N 5.145 125.552 120.300 0.180 0.000 2.361 111 Y HA 0.357 4.907 4.550 0.000 0.000 0.337 111 Y C -0.417 175.462 175.900 -0.034 0.000 0.965 111 Y CA -0.764 57.399 58.100 0.105 0.000 1.091 111 Y CB 1.937 40.429 38.460 0.054 0.000 1.182 111 Y HN 0.485 nan 8.280 nan 0.000 0.450 112 Y N 3.919 124.086 120.300 -0.222 0.000 2.327 112 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 112 Y C -1.299 174.506 175.900 -0.160 0.000 1.035 112 Y CA -0.879 56.943 58.100 -0.464 0.000 1.165 112 Y CB 0.735 38.512 38.460 -1.138 0.000 1.181 112 Y HN 0.330 nan 8.280 nan 0.000 0.494 113 V N 7.336 126.795 119.914 -0.759 0.000 2.525 113 V HA 0.314 4.434 4.120 0.000 0.000 0.299 113 V C -1.031 174.661 176.094 -0.671 0.000 1.034 113 V CA -0.764 61.191 62.300 -0.576 0.000 0.863 113 V CB 1.611 33.291 31.823 -0.238 0.000 0.999 113 V HN 0.879 nan 8.190 nan 0.000 0.423 114 D N 2.468 122.528 120.400 -0.567 0.000 2.497 114 D HA 0.364 5.004 4.640 0.000 0.000 0.243 114 D C 0.973 177.191 176.300 -0.137 0.000 1.039 114 D CA -0.160 53.650 54.000 -0.317 0.000 1.052 114 D CB 1.547 42.227 40.800 -0.199 0.000 1.344 114 D HN 0.354 nan 8.370 nan 0.000 0.553 115 S N -1.232 114.425 115.700 -0.072 0.000 2.603 115 S HA -0.063 4.407 4.470 0.000 0.000 0.229 115 S C 0.598 175.193 174.600 -0.009 0.000 0.972 115 S CA 0.233 58.406 58.200 -0.046 0.000 0.935 115 S CB -0.293 62.885 63.200 -0.037 0.000 0.769 115 S HN 0.413 nan 8.310 nan 0.000 0.536 116 D N 1.396 121.804 120.400 0.013 0.000 2.347 116 D HA 0.242 4.882 4.640 0.000 0.000 0.213 116 D C 1.569 177.928 176.300 0.099 0.000 0.985 116 D CA 0.978 55.008 54.000 0.050 0.000 0.879 116 D CB 0.033 40.871 40.800 0.064 0.000 0.919 116 D HN 0.589 nan 8.370 nan 0.000 0.526 117 G N -0.189 108.656 108.800 0.076 0.000 2.179 117 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 117 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 117 G C 0.514 175.430 174.900 0.027 0.000 0.990 117 G CA 0.132 45.307 45.100 0.125 0.000 0.646 117 G HN 0.273 nan 8.290 nan 0.000 0.517 118 T N 0.834 115.398 114.554 0.016 0.000 2.870 118 T HA 0.474 4.824 4.350 0.000 0.000 0.300 118 T C 0.391 175.074 174.700 -0.028 0.000 0.989 118 T CA 0.458 62.578 62.100 0.032 0.000 1.139 118 T CB 1.246 70.197 68.868 0.138 0.000 0.920 118 T HN 0.542 nan 8.240 nan 0.000 0.537 119 R N 3.642 124.161 120.500 0.032 0.000 2.473 119 R HA 0.536 4.876 4.340 0.000 0.000 0.303 119 R C -1.597 174.816 176.300 0.188 0.000 1.002 119 R CA -0.539 55.596 56.100 0.058 0.000 0.884 119 R CB 0.458 30.764 30.300 0.010 0.000 1.173 119 R HN 0.561 nan 8.270 nan 0.000 0.464 120 L N 3.963 125.344 121.223 0.262 0.000 2.385 120 L HA 0.506 4.846 4.340 0.000 0.000 0.273 120 L C -0.509 176.548 176.870 0.311 0.000 0.990 120 L CA -0.903 54.117 54.840 0.300 0.000 0.821 120 L CB 2.215 44.471 42.059 0.327 0.000 1.279 120 L HN 0.505 nan 8.230 nan 0.000 0.412 121 K N 1.742 122.251 120.400 0.182 0.000 2.172 121 K HA 0.753 5.073 4.320 0.000 0.000 0.276 121 K C -0.253 176.429 176.600 0.137 0.000 1.013 121 K CA -0.229 55.981 56.287 -0.128 0.000 0.913 121 K CB 1.560 33.818 32.500 -0.404 0.000 1.055 121 K HN 0.778 nan 8.250 nan 0.000 0.461 122 G N 1.860 110.767 108.800 0.179 0.000 2.663 122 G HA2 0.147 4.107 3.960 0.000 0.000 0.299 122 G HA3 0.147 4.107 3.960 0.000 0.000 0.299 122 G C -0.777 174.019 174.900 -0.174 0.000 1.372 122 G CA -0.515 44.513 45.100 -0.120 0.000 0.781 122 G HN 0.597 nan 8.290 nan 0.000 0.491 123 D N -0.944 119.287 120.400 -0.282 0.000 2.323 123 D HA 0.191 4.831 4.640 0.000 0.000 0.218 123 D C 0.704 176.899 176.300 -0.176 0.000 0.973 123 D CA 0.964 54.892 54.000 -0.121 0.000 0.890 123 D CB 0.965 41.722 40.800 -0.071 0.000 1.011 123 D HN 0.263 nan 8.370 nan 0.000 0.499 124 I N 0.116 120.437 120.570 -0.415 0.000 2.569 124 I HA 0.369 4.539 4.170 0.000 0.000 0.290 124 I C -1.243 174.625 176.117 -0.415 0.000 1.088 124 I CA -0.696 60.439 61.300 -0.276 0.000 1.047 124 I CB 2.240 40.084 38.000 -0.260 0.000 1.237 124 I HN -0.303 nan 8.210 nan 0.000 0.421 125 F N 3.900 123.916 119.950 0.108 0.000 2.596 125 F HA 0.509 5.036 4.527 0.000 0.000 0.311 125 F C -0.648 175.102 175.800 -0.084 0.000 1.116 125 F CA -0.613 57.441 58.000 0.090 0.000 0.957 125 F CB 2.109 41.170 39.000 0.102 0.000 1.250 125 F HN 0.329 nan 8.300 nan 0.000 0.444 126 C N 2.943 122.209 119.300 -0.057 0.000 2.431 126 C HA 0.827 5.287 4.460 0.000 0.000 0.321 126 C C -0.709 174.244 174.990 -0.062 0.000 1.202 126 C CA -0.967 57.856 59.018 -0.325 0.000 1.398 126 C CB 1.237 28.317 27.740 -1.100 0.000 2.047 126 C HN 0.537 nan 8.230 nan 0.000 0.465 127 V N 2.970 122.898 119.914 0.024 0.000 2.588 127 V HA 1.011 5.131 4.120 0.000 0.000 0.304 127 V C 0.316 176.457 176.094 0.078 0.000 1.042 127 V CA 0.444 62.799 62.300 0.092 0.000 0.877 127 V CB 1.399 33.321 31.823 0.166 0.000 0.996 127 V HN 1.428 nan 8.190 nan 0.000 0.425 128 G N 2.876 111.730 108.800 0.089 0.000 2.357 128 G HA2 0.117 4.077 3.960 0.000 0.000 0.643 128 G HA3 0.117 4.077 3.960 0.000 0.000 0.643 128 G C 0.374 175.337 174.900 0.104 0.000 1.358 128 G CA -0.071 45.083 45.100 0.090 0.000 0.986 128 G HN 1.298 nan 8.290 nan 0.000 0.620 129 S N -1.164 114.610 115.700 0.124 0.000 2.537 129 S HA 0.177 4.647 4.470 0.000 0.000 0.240 129 S C 1.891 176.621 174.600 0.216 0.000 0.981 129 S CA 1.839 60.137 58.200 0.163 0.000 0.948 129 S CB 0.160 63.489 63.200 0.214 0.000 0.759 129 S HN 2.039 nan 8.310 nan 0.000 0.531 130 G N 1.144 110.069 108.800 0.208 0.000 3.192 130 G HA2 0.165 4.125 3.960 0.000 0.000 0.239 130 G HA3 0.165 4.125 3.960 0.000 0.000 0.239 130 G C 1.217 176.254 174.900 0.229 0.000 1.084 130 G CA 0.164 45.460 45.100 0.327 0.000 0.784 130 G HN 0.662 nan 8.290 nan 0.000 0.540 131 Q N 1.123 120.983 119.800 0.099 0.000 2.096 131 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 131 Q C 2.257 178.271 176.000 0.024 0.000 0.993 131 Q CA 2.432 58.238 55.803 0.006 0.000 0.862 131 Q CB -1.378 27.385 28.738 0.043 0.000 0.915 131 Q HN 0.342 nan 8.270 nan 0.000 0.416 132 T N -1.570 112.972 114.554 -0.020 0.000 2.759 132 T HA -0.154 4.196 4.350 0.000 0.000 0.269 132 T C 1.463 176.069 174.700 -0.157 0.000 1.042 132 T CA 1.274 63.315 62.100 -0.099 0.000 1.140 132 T CB -0.511 68.145 68.868 -0.353 0.000 0.864 132 T HN 0.313 nan 8.240 nan 0.000 0.455 133 F N 2.488 122.488 119.950 0.083 0.000 2.113 133 F HA 0.273 4.800 4.527 0.000 0.000 0.297 133 F C 3.062 178.893 175.800 0.052 0.000 1.103 133 F CA 0.522 58.562 58.000 0.066 0.000 1.248 133 F CB -1.275 37.761 39.000 0.060 0.000 0.999 133 F HN 0.266 nan 8.300 nan 0.000 0.475 134 A N -0.863 122.065 122.820 0.180 0.000 1.902 134 A HA -0.230 4.090 4.320 0.000 0.000 0.217 134 A C 2.109 179.704 177.584 0.019 0.000 1.181 134 A CA 1.461 53.529 52.037 0.053 0.000 0.623 134 A CB -1.551 17.425 19.000 -0.041 0.000 0.818 134 A HN 0.486 nan 8.150 nan 0.000 0.443 135 Y N -0.031 120.281 120.300 0.020 0.000 2.207 135 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 135 Y C 2.739 178.622 175.900 -0.028 0.000 1.156 135 Y CA 0.602 58.688 58.100 -0.023 0.000 1.182 135 Y CB -0.347 38.086 38.460 -0.046 0.000 0.979 135 Y HN 0.417 nan 8.280 nan 0.000 0.521 136 G N -0.693 108.198 108.800 0.152 0.000 2.421 136 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 136 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 136 G C 1.690 176.626 174.900 0.060 0.000 1.171 136 G CA 1.303 46.455 45.100 0.086 0.000 0.775 136 G HN 0.255 nan 8.290 nan 0.000 0.543 137 V N 0.402 120.352 119.914 0.060 0.000 2.307 137 V HA -0.082 4.038 4.120 0.000 0.000 0.245 137 V C 2.783 178.874 176.094 -0.005 0.000 1.045 137 V CA 1.227 63.540 62.300 0.021 0.000 1.024 137 V CB -0.427 31.406 31.823 0.017 0.000 0.651 137 V HN 0.233 nan 8.190 nan 0.000 0.449 138 L N 0.174 121.393 121.223 -0.008 0.000 1.994 138 L HA -0.171 4.169 4.340 0.000 0.000 0.208 138 L C 2.253 179.111 176.870 -0.020 0.000 1.071 138 L CA 2.009 56.811 54.840 -0.062 0.000 0.745 138 L CB -1.082 40.931 42.059 -0.078 0.000 0.892 138 L HN 0.320 nan 8.230 nan 0.000 0.431 139 D N -1.063 119.353 120.400 0.027 0.000 2.158 139 D HA -0.159 4.481 4.640 0.000 0.000 0.197 139 D C 2.187 178.504 176.300 0.029 0.000 0.995 139 D CA 1.626 55.640 54.000 0.024 0.000 0.846 139 D CB -0.025 40.783 40.800 0.014 0.000 0.941 139 D HN 0.482 nan 8.370 nan 0.000 0.456 140 S N -0.957 114.753 115.700 0.016 0.000 2.548 140 S HA 0.067 4.537 4.470 0.000 0.000 0.215 140 S C 1.107 175.708 174.600 0.001 0.000 0.976 140 S CA -0.033 58.172 58.200 0.009 0.000 0.908 140 S CB 0.127 63.328 63.200 0.001 0.000 0.781 140 S HN 0.061 nan 8.310 nan 0.000 0.519 141 N N -0.494 118.203 118.700 -0.005 0.000 2.159 141 N HA 0.248 4.988 4.740 0.000 0.000 0.217 141 N C -0.616 174.856 175.510 -0.062 0.000 1.223 141 N CA -0.416 52.616 53.050 -0.031 0.000 0.896 141 N CB 0.303 38.769 38.487 -0.036 0.000 1.064 141 N HN 0.506 nan 8.380 nan 0.000 0.518 142 Y N 1.779 121.985 120.300 -0.157 0.000 2.425 142 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 142 Y C -0.563 175.292 175.900 -0.075 0.000 1.157 142 Y CA 0.105 58.084 58.100 -0.202 0.000 1.372 142 Y CB 0.421 38.728 38.460 -0.255 0.000 1.253 142 Y HN -0.252 nan 8.280 nan 0.000 0.536 143 K N 6.137 125.957 120.400 -0.967 0.000 2.523 143 K HA 0.067 4.387 4.320 0.000 0.000 0.257 143 K C -0.343 175.824 176.600 -0.722 0.000 0.932 143 K CA -0.684 55.241 56.287 -0.603 0.000 0.812 143 K CB 0.605 32.960 32.500 -0.242 0.000 1.326 143 K HN 0.836 nan 8.250 nan 0.000 0.433 144 W N 3.565 124.599 121.300 -0.442 0.000 2.425 144 W HA -0.079 4.581 4.660 -0.000 0.000 0.277 144 W C -0.525 176.003 176.519 0.016 0.000 1.231 144 W CA 1.385 58.660 57.345 -0.117 0.000 1.248 144 W CB 0.525 30.006 29.460 0.036 0.000 1.117 144 W HN 0.562 nan 8.180 nan 0.000 0.568 145 D N 1.884 122.280 120.400 -0.007 0.000 2.434 145 D HA 0.038 4.678 4.640 0.000 0.000 0.232 145 D C 0.200 176.484 176.300 -0.026 0.000 1.166 145 D CA 0.107 54.095 54.000 -0.020 0.000 0.830 145 D CB 0.104 40.949 40.800 0.075 0.000 0.960 145 D HN 0.001 nan 8.370 nan 0.000 0.497 146 L N 1.315 122.527 121.223 -0.019 0.000 2.467 146 L HA 0.021 4.361 4.340 0.000 0.000 0.270 146 L C 1.125 178.087 176.870 0.153 0.000 1.205 146 L CA 0.009 54.867 54.840 0.030 0.000 0.828 146 L CB 0.927 42.962 42.059 -0.040 0.000 1.101 146 L HN -0.050 nan 8.230 nan 0.000 0.479 147 S N 1.151 116.907 115.700 0.094 0.000 2.632 147 S HA 0.273 4.743 4.470 0.000 0.000 0.271 147 S C 1.179 175.890 174.600 0.184 0.000 1.260 147 S CA -0.771 57.497 58.200 0.113 0.000 1.010 147 S CB 1.155 64.379 63.200 0.040 0.000 0.965 147 S HN 0.336 nan 8.310 nan 0.000 0.534 148 V N 1.491 121.514 119.914 0.182 0.000 2.469 148 V HA -0.170 3.950 4.120 0.000 0.000 0.251 148 V C 2.723 178.770 176.094 -0.079 0.000 1.064 148 V CA 2.364 64.714 62.300 0.083 0.000 1.066 148 V CB -1.163 30.640 31.823 -0.034 0.000 0.667 148 V HN 1.035 nan 8.190 nan 0.000 0.461 149 E N -0.040 120.139 120.200 -0.035 0.000 2.046 149 E HA -0.232 4.118 4.350 0.000 0.000 0.190 149 E C 1.867 178.445 176.600 -0.036 0.000 0.982 149 E CA 1.503 57.872 56.400 -0.052 0.000 0.800 149 E CB -0.025 29.659 29.700 -0.028 0.000 0.756 149 E HN 0.593 nan 8.360 nan 0.000 0.449 150 D N 0.211 120.599 120.400 -0.019 0.000 2.144 150 D HA -0.089 4.551 4.640 0.000 0.000 0.200 150 D C 1.751 178.058 176.300 0.012 0.000 0.978 150 D CA 1.219 55.223 54.000 0.007 0.000 0.833 150 D CB -0.304 40.488 40.800 -0.013 0.000 0.961 150 D HN 0.258 nan 8.370 nan 0.000 0.470 151 A N 0.695 123.466 122.820 -0.083 0.000 1.877 151 A HA -0.143 4.177 4.320 0.000 0.000 0.216 151 A C 2.339 179.881 177.584 -0.069 0.000 1.186 151 A CA 0.981 52.923 52.037 -0.157 0.000 0.620 151 A CB -0.901 17.622 19.000 -0.794 0.000 0.822 151 A HN 0.212 nan 8.150 nan 0.000 0.443 152 L N -2.165 118.956 121.223 -0.169 0.000 2.042 152 L HA -0.242 4.098 4.340 0.000 0.000 0.210 152 L C 2.615 179.448 176.870 -0.062 0.000 1.076 152 L CA 2.077 56.818 54.840 -0.165 0.000 0.749 152 L CB -0.575 41.322 42.059 -0.269 0.000 0.893 152 L HN 0.649 nan 8.230 nan 0.000 0.432 153 Y N 0.025 120.255 120.300 -0.116 0.000 2.200 153 Y HA -0.290 4.260 4.550 0.000 0.000 0.290 153 Y C 2.378 178.249 175.900 -0.049 0.000 1.137 153 Y CA 1.442 59.486 58.100 -0.094 0.000 1.163 153 Y CB -0.017 38.390 38.460 -0.089 0.000 0.988 153 Y HN 0.059 nan 8.280 nan 0.000 0.518 154 L N 0.538 121.755 121.223 -0.010 0.000 2.012 154 L HA -0.082 4.258 4.340 0.000 0.000 0.210 154 L C 2.414 179.244 176.870 -0.067 0.000 1.073 154 L CA 2.402 57.202 54.840 -0.067 0.000 0.748 154 L CB -1.417 40.618 42.059 -0.040 0.000 0.891 154 L HN 0.319 nan 8.230 nan 0.000 0.431 155 G N -0.881 107.966 108.800 0.078 0.000 2.421 155 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 155 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 155 G C 1.723 176.603 174.900 -0.034 0.000 1.171 155 G CA 0.833 46.003 45.100 0.117 0.000 0.775 155 G HN 0.432 nan 8.290 nan 0.000 0.543 156 K N 0.234 120.552 120.400 -0.137 0.000 2.103 156 K HA -0.146 4.174 4.320 0.000 0.000 0.207 156 K C 2.592 179.051 176.600 -0.236 0.000 1.048 156 K CA 1.353 57.525 56.287 -0.191 0.000 0.930 156 K CB -0.082 32.237 32.500 -0.300 0.000 0.716 156 K HN 0.173 nan 8.250 nan 0.000 0.444 157 R N 0.645 120.912 120.500 -0.389 0.000 2.090 157 R HA 0.030 4.370 4.340 0.000 0.000 0.228 157 R C 2.049 178.288 176.300 -0.103 0.000 1.110 157 R CA 1.877 57.783 56.100 -0.323 0.000 0.973 157 R CB -0.569 29.431 30.300 -0.500 0.000 0.869 157 R HN 0.065 nan 8.270 nan 0.000 0.440 158 S N 0.453 116.107 115.700 -0.077 0.000 2.382 158 S HA -0.053 4.417 4.470 0.000 0.000 0.228 158 S C 1.704 176.324 174.600 0.034 0.000 1.027 158 S CA 1.104 59.303 58.200 -0.002 0.000 0.991 158 S CB -0.188 63.010 63.200 -0.003 0.000 0.823 158 S HN 0.201 nan 8.310 nan 0.000 0.469 159 I N 1.175 121.755 120.570 0.017 0.000 2.286 159 I HA -0.049 4.121 4.170 0.000 0.000 0.245 159 I C 2.193 178.335 176.117 0.041 0.000 1.104 159 I CA 0.778 62.099 61.300 0.035 0.000 1.397 159 I CB -1.260 36.759 38.000 0.031 0.000 1.072 159 I HN 0.270 nan 8.210 nan 0.000 0.417 160 L N 1.595 122.836 121.223 0.030 0.000 2.042 160 L HA -0.162 4.178 4.340 0.000 0.000 0.210 160 L C 2.598 179.553 176.870 0.142 0.000 1.076 160 L CA 2.248 57.122 54.840 0.057 0.000 0.749 160 L CB -0.923 41.167 42.059 0.051 0.000 0.893 160 L HN 0.200 nan 8.230 nan 0.000 0.432 161 A N -0.553 122.385 122.820 0.196 0.000 1.883 161 A HA -0.169 4.151 4.320 0.000 0.000 0.217 161 A C 2.454 180.116 177.584 0.130 0.000 1.186 161 A CA 2.211 54.410 52.037 0.270 0.000 0.624 161 A CB -1.257 17.870 19.000 0.211 0.000 0.822 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 A N -0.307 122.575 122.820 0.104 0.000 1.873 162 A HA 0.202 4.522 4.320 0.000 0.000 0.215 162 A C 2.512 180.043 177.584 -0.089 0.000 1.186 162 A CA 2.017 54.077 52.037 0.038 0.000 0.616 162 A CB -1.080 18.017 19.000 0.161 0.000 0.823 162 A HN 1.153 nan 8.150 nan 0.000 0.442 163 A N -0.966 121.835 122.820 -0.031 0.000 1.978 163 A HA -0.214 4.106 4.320 0.000 0.000 0.220 163 A C 2.012 179.510 177.584 -0.142 0.000 1.170 163 A CA 2.277 54.268 52.037 -0.076 0.000 0.636 163 A CB -0.778 18.189 19.000 -0.055 0.000 0.810 163 A HN 0.781 nan 8.150 nan 0.000 0.448 164 H N -0.805 118.117 119.070 -0.246 0.000 2.343 164 H HA 0.074 4.630 4.556 0.000 0.000 0.303 164 H C 2.188 177.304 175.328 -0.355 0.000 1.068 164 H CA 1.673 57.521 56.048 -0.334 0.000 1.359 164 H CB 0.032 29.649 29.762 -0.241 0.000 1.402 164 H HN 0.233 nan 8.280 nan 0.000 0.515 165 R N 0.307 120.441 120.500 -0.610 0.000 2.112 165 R HA 0.035 4.375 4.340 0.000 0.000 0.216 165 R C 0.001 175.895 176.300 -0.677 0.000 1.080 165 R CA 0.602 56.198 56.100 -0.840 0.000 0.996 165 R CB -0.518 28.964 30.300 -1.363 0.000 0.902 165 R HN 0.370 nan 8.270 nan 0.000 0.449 166 D N 0.463 120.518 120.400 -0.575 0.000 2.316 166 D HA 0.191 4.831 4.640 0.000 0.000 0.245 166 D C 0.782 176.927 176.300 -0.259 0.000 1.171 166 D CA -0.004 53.851 54.000 -0.241 0.000 0.856 166 D CB 1.514 42.318 40.800 0.006 0.000 1.090 166 D HN 0.083 nan 8.370 nan 0.000 0.476 167 A N 3.872 126.477 122.820 -0.359 0.000 2.019 167 A HA -0.193 4.127 4.320 0.000 0.000 0.219 167 A C 1.066 178.347 177.584 -0.506 0.000 1.164 167 A CA 1.084 52.827 52.037 -0.492 0.000 0.644 167 A CB -0.605 17.998 19.000 -0.662 0.000 0.805 167 A HN 0.687 nan 8.150 nan 0.000 0.449 168 Y N 0.124 120.405 120.300 -0.030 0.000 2.470 168 Y HA 0.362 4.912 4.550 0.000 0.000 0.284 168 Y C 0.662 176.549 175.900 -0.021 0.000 1.188 168 Y CA -0.437 57.651 58.100 -0.020 0.000 1.269 168 Y CB -0.219 38.246 38.460 0.009 0.000 1.094 168 Y HN 0.085 nan 8.280 nan 0.000 0.518 169 S N -0.881 114.832 115.700 0.022 0.000 2.570 169 S HA 0.846 5.316 4.470 0.000 0.000 0.286 169 S C 0.234 174.805 174.600 -0.050 0.000 1.099 169 S CA -0.219 57.988 58.200 0.010 0.000 0.913 169 S CB 2.100 65.315 63.200 0.026 0.000 1.085 169 S HN 0.518 nan 8.310 nan 0.000 0.480 170 G N 0.202 108.980 108.800 -0.036 0.000 2.332 170 G HA2 0.486 4.446 3.960 0.000 0.000 0.265 170 G HA3 0.486 4.446 3.960 0.000 0.000 0.265 170 G C 0.273 175.146 174.900 -0.044 0.000 1.329 170 G CA 0.319 45.382 45.100 -0.062 0.000 0.949 170 G HN 1.822 nan 8.290 nan 0.000 0.476 171 G N -0.909 107.855 108.800 -0.059 0.000 4.315 171 G HA2 0.312 4.272 3.960 0.000 0.000 0.280 171 G HA3 0.312 4.272 3.960 0.000 0.000 0.280 171 G C 0.895 175.782 174.900 -0.021 0.000 1.649 171 G CA 1.874 46.948 45.100 -0.043 0.000 1.108 171 G HN 2.865 nan 8.290 nan 0.000 0.667 172 S N -1.425 114.276 115.700 0.001 0.000 2.625 172 S HA 0.755 5.225 4.470 0.000 0.000 0.271 172 S C -1.037 173.594 174.600 0.053 0.000 1.161 172 S CA 0.017 58.233 58.200 0.027 0.000 0.820 172 S CB 2.244 65.458 63.200 0.023 0.000 1.137 172 S HN 1.526 nan 8.310 nan 0.000 0.470 173 V N 1.538 121.508 119.914 0.093 0.000 2.513 173 V HA 0.533 4.653 4.120 0.000 0.000 0.299 173 V C -0.579 175.610 176.094 0.158 0.000 1.035 173 V CA -0.729 61.645 62.300 0.123 0.000 0.889 173 V CB 1.240 33.141 31.823 0.131 0.000 0.988 173 V HN 0.939 nan 8.190 nan 0.000 0.440 174 N N 3.757 122.558 118.700 0.167 0.000 2.407 174 N HA 0.656 5.396 4.740 0.000 0.000 0.277 174 N C -1.175 174.477 175.510 0.237 0.000 0.995 174 N CA -0.512 52.668 53.050 0.218 0.000 0.903 174 N CB 1.700 40.356 38.487 0.282 0.000 1.218 174 N HN 0.551 nan 8.380 nan 0.000 0.487 175 L N 2.560 123.863 121.223 0.134 0.000 2.334 175 L HA 0.571 4.911 4.340 0.000 0.000 0.272 175 L C -1.143 175.766 176.870 0.064 0.000 1.020 175 L CA -0.712 54.207 54.840 0.131 0.000 0.812 175 L CB 0.905 43.026 42.059 0.104 0.000 1.264 175 L HN 0.511 nan 8.230 nan 0.000 0.439 176 Y N 0.103 120.536 120.300 0.222 0.000 2.513 176 Y HA 0.333 4.883 4.550 0.000 0.000 0.340 176 Y C -0.658 175.447 175.900 0.341 0.000 1.055 176 Y CA -0.706 57.580 58.100 0.309 0.000 1.020 176 Y CB 1.831 40.395 38.460 0.172 0.000 1.301 176 Y HN 0.470 nan 8.280 nan 0.000 0.453 177 H N 2.501 121.879 119.070 0.514 0.000 2.547 177 H HA 0.742 5.298 4.556 0.000 0.000 0.342 177 H C -1.783 173.802 175.328 0.429 0.000 1.048 177 H CA -0.919 55.362 56.048 0.388 0.000 1.204 177 H CB 1.406 31.402 29.762 0.389 0.000 1.493 177 H HN 0.490 nan 8.280 nan 0.000 0.511 178 V N 5.432 125.559 119.914 0.356 0.000 2.357 178 V HA 0.218 4.338 4.120 0.000 0.000 0.284 178 V C 0.349 176.536 176.094 0.154 0.000 1.018 178 V CA -0.525 61.932 62.300 0.261 0.000 0.841 178 V CB 1.242 33.264 31.823 0.331 0.000 0.991 178 V HN 0.902 nan 8.190 nan 0.000 0.437 179 T N -0.015 114.558 114.554 0.031 0.000 2.942 179 T HA 0.407 4.757 4.350 0.000 0.000 0.289 179 T C 0.857 175.483 174.700 -0.124 0.000 1.044 179 T CA -0.477 61.605 62.100 -0.029 0.000 1.023 179 T CB 2.016 70.756 68.868 -0.213 0.000 1.123 179 T HN 0.648 nan 8.240 nan 0.000 0.512 180 E N 0.320 120.048 120.200 -0.786 0.000 2.219 180 E HA -0.160 4.190 4.350 0.000 0.000 0.198 180 E C -0.040 176.506 176.600 -0.090 0.000 0.998 180 E CA 1.102 57.116 56.400 -0.642 0.000 0.818 180 E CB 0.062 29.192 29.700 -0.950 0.000 0.741 180 E HN 0.630 nan 8.360 nan 0.000 0.477 184 W N -0.419 120.856 121.300 -0.042 0.000 2.375 184 W HA 0.788 5.448 4.660 0.000 0.000 0.336 184 W C -1.358 175.221 176.519 0.099 0.000 1.160 184 W CA -1.214 56.180 57.345 0.082 0.000 1.266 184 W CB 0.794 30.353 29.460 0.165 0.000 1.195 184 W HN 0.296 nan 8.180 nan 0.000 0.599 185 I N 2.528 123.457 120.570 0.598 0.000 2.447 185 I HA 0.126 4.296 4.170 0.000 0.000 0.287 185 I C -0.640 175.758 176.117 0.468 0.000 1.023 185 I CA -0.974 60.572 61.300 0.411 0.000 1.083 185 I CB 1.351 39.451 38.000 0.167 0.000 1.245 185 I HN 0.308 nan 8.210 nan 0.000 0.434 186 Y N 5.553 125.978 120.300 0.208 0.000 2.425 186 Y HA 0.183 4.733 4.550 0.000 0.000 0.331 186 Y C 0.466 176.182 175.900 -0.307 0.000 1.157 186 Y CA 0.176 58.129 58.100 -0.245 0.000 1.372 186 Y CB 0.332 38.667 38.460 -0.208 0.000 1.253 186 Y HN 0.500 nan 8.280 nan 0.000 0.536 187 H N 4.764 123.479 119.070 -0.592 0.000 2.505 187 H HA 0.311 4.867 4.556 0.000 0.000 0.260 187 H C 0.746 175.713 175.328 -0.602 0.000 1.168 187 H CA 0.409 56.207 56.048 -0.416 0.000 0.945 187 H CB -0.025 29.669 29.762 -0.113 0.000 1.800 187 H HN 0.970 nan 8.280 nan 0.000 0.586 188 G N 1.649 109.645 108.800 -1.340 0.000 2.795 188 G HA2 -0.252 3.708 3.960 0.000 0.000 0.664 188 G HA3 -0.252 3.708 3.960 0.000 0.000 0.664 188 G C -0.533 173.883 174.900 -0.806 0.000 1.381 188 G CA -0.565 43.913 45.100 -1.035 0.000 0.853 188 G HN 0.457 nan 8.290 nan 0.000 0.545 189 N N 0.472 118.810 118.700 -0.604 0.000 2.479 189 N HA 0.340 5.080 4.740 0.000 0.000 0.261 189 N C -0.870 174.335 175.510 -0.509 0.000 0.979 189 N CA -0.527 52.317 53.050 -0.343 0.000 0.930 189 N CB 0.526 38.979 38.487 -0.056 0.000 1.172 189 N HN 0.586 nan 8.380 nan 0.000 0.499 190 H N 2.012 121.078 119.070 -0.006 0.000 2.661 190 H HA 0.095 4.651 4.556 0.000 0.000 0.290 190 H C -0.702 174.628 175.328 0.002 0.000 1.082 190 H CA -0.551 55.495 56.048 -0.003 0.000 1.234 190 H CB 0.791 30.547 29.762 -0.011 0.000 1.387 190 H HN 0.628 nan 8.280 nan 0.000 0.476 191 D N 2.651 123.092 120.400 0.069 0.000 2.472 191 D HA -0.059 4.581 4.640 0.000 0.000 0.248 191 D C 1.134 177.460 176.300 0.043 0.000 1.174 191 D CA -0.096 53.929 54.000 0.042 0.000 0.883 191 D CB 1.132 41.952 40.800 0.033 0.000 1.149 191 D HN 0.175 nan 8.370 nan 0.000 0.488 192 V N 4.447 124.366 119.914 0.008 0.000 2.407 192 V HA -0.156 3.964 4.120 0.000 0.000 0.248 192 V C 2.325 178.384 176.094 -0.058 0.000 1.055 192 V CA 2.098 64.383 62.300 -0.026 0.000 1.049 192 V CB -1.016 30.767 31.823 -0.066 0.000 0.662 192 V HN 0.848 nan 8.190 nan 0.000 0.455 193 G N 0.219 108.986 108.800 -0.054 0.000 2.679 193 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 193 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 193 G C 1.374 176.281 174.900 0.011 0.000 1.267 193 G CA 1.211 46.279 45.100 -0.054 0.000 0.799 193 G HN 0.567 nan 8.290 nan 0.000 0.606 194 E N -0.000 120.258 120.200 0.097 0.000 2.085 194 E HA -0.127 4.223 4.350 0.000 0.000 0.194 194 E C 2.407 179.083 176.600 0.125 0.000 0.994 194 E CA 0.889 57.386 56.400 0.163 0.000 0.801 194 E CB -0.243 29.534 29.700 0.129 0.000 0.743 194 E HN 0.308 nan 8.360 nan 0.000 0.453 195 L N 0.510 121.776 121.223 0.072 0.000 2.079 195 L HA -0.163 4.177 4.340 0.000 0.000 0.210 195 L C 2.026 178.890 176.870 -0.009 0.000 1.081 195 L CA 1.548 56.415 54.840 0.045 0.000 0.752 195 L CB -0.485 41.597 42.059 0.038 0.000 0.896 195 L HN 0.094 nan 8.230 nan 0.000 0.433 196 F N -0.989 118.812 119.950 -0.247 0.000 2.075 196 F HA -0.249 4.278 4.527 0.000 0.000 0.297 196 F C 1.947 177.561 175.800 -0.310 0.000 1.113 196 F CA 1.984 59.706 58.000 -0.464 0.000 1.218 196 F CB -0.557 37.954 39.000 -0.815 0.000 0.984 196 F HN 0.123 nan 8.300 nan 0.000 0.472 197 W N 0.870 122.144 121.300 -0.043 0.000 2.355 197 W HA -0.181 4.479 4.660 0.000 0.000 0.309 197 W C 2.674 179.119 176.519 -0.124 0.000 1.206 197 W CA 1.201 58.490 57.345 -0.094 0.000 1.284 197 W CB -0.520 28.959 29.460 0.030 0.000 1.145 197 W HN -0.064 nan 8.180 nan 0.000 0.502 198 K N 0.638 121.136 120.400 0.163 0.000 1.991 198 K HA -0.226 4.094 4.320 0.000 0.000 0.212 198 K C 1.745 178.364 176.600 0.033 0.000 1.049 198 K CA 2.178 58.518 56.287 0.088 0.000 0.932 198 K CB -0.635 31.915 32.500 0.083 0.000 0.717 198 K HN -0.006 nan 8.250 nan 0.000 0.441 199 V N 2.047 121.957 119.914 -0.007 0.000 2.332 199 V HA -0.261 3.859 4.120 0.000 0.000 0.248 199 V C 2.541 178.626 176.094 -0.016 0.000 1.055 199 V CA 2.025 64.335 62.300 0.015 0.000 1.038 199 V CB -0.552 31.286 31.823 0.024 0.000 0.651 199 V HN 0.441 nan 8.190 nan 0.000 0.450 200 K N 0.104 120.420 120.400 -0.141 0.000 1.991 200 K HA -0.284 4.036 4.320 0.000 0.000 0.212 200 K C 2.296 178.893 176.600 -0.005 0.000 1.049 200 K CA 2.289 58.516 56.287 -0.100 0.000 0.932 200 K CB -0.226 32.134 32.500 -0.234 0.000 0.717 200 K HN 0.598 nan 8.250 nan 0.000 0.441 201 E N 0.544 120.755 120.200 0.020 0.000 2.023 201 E HA -0.238 4.112 4.350 0.000 0.000 0.196 201 E C 1.825 178.431 176.600 0.009 0.000 1.003 201 E CA 1.761 58.176 56.400 0.024 0.000 0.809 201 E CB 0.009 29.728 29.700 0.032 0.000 0.755 201 E HN 0.369 nan 8.360 nan 0.000 0.449 202 E N -0.064 120.142 120.200 0.009 0.000 2.153 202 E HA -0.203 4.147 4.350 0.000 0.000 0.194 202 E C 2.008 178.601 176.600 -0.012 0.000 0.988 202 E CA 1.191 57.588 56.400 -0.005 0.000 0.811 202 E CB 0.020 29.716 29.700 -0.006 0.000 0.746 202 E HN 0.327 nan 8.360 nan 0.000 0.466 203 E N -1.171 119.030 120.200 0.001 0.000 2.216 203 E HA -0.012 4.338 4.350 0.000 0.000 0.192 203 E C 1.119 177.707 176.600 -0.019 0.000 0.973 203 E CA 0.653 57.050 56.400 -0.004 0.000 0.851 203 E CB 0.428 30.145 29.700 0.029 0.000 0.804 203 E HN 0.275 nan 8.360 nan 0.000 0.477 204 G N 1.054 109.847 108.800 -0.013 0.000 2.175 204 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 204 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 204 G C 0.430 175.310 174.900 -0.032 0.000 0.982 204 G CA 0.568 45.659 45.100 -0.015 0.000 0.641 204 G HN 0.475 nan 8.290 nan 0.000 0.527 205 S N -0.712 114.946 115.700 -0.070 0.000 2.661 205 S HA 0.650 5.120 4.470 0.000 0.000 0.265 205 S C 0.670 175.209 174.600 -0.101 0.000 1.225 205 S CA 0.323 58.411 58.200 -0.186 0.000 0.986 205 S CB 0.487 63.460 63.200 -0.378 0.000 1.008 205 S HN 1.281 nan 8.310 nan 0.000 0.565 206 F N -0.386 119.520 119.950 -0.073 0.000 3.074 206 F HA -0.177 4.350 4.527 0.000 0.000 0.287 206 F C 1.154 176.955 175.800 0.002 0.000 0.932 206 F CA 0.522 58.487 58.000 -0.058 0.000 0.995 206 F CB -2.630 36.218 39.000 -0.253 0.000 0.966 206 F HN 0.797 nan 8.300 nan 0.000 0.721 207 N N 0.882 119.646 118.700 0.106 0.000 2.223 207 N HA -0.188 4.552 4.740 0.000 0.000 0.185 207 N C 1.652 177.241 175.510 0.132 0.000 1.016 207 N CA 1.649 54.758 53.050 0.098 0.000 0.863 207 N CB -0.158 38.357 38.487 0.047 0.000 0.983 207 N HN 0.462 nan 8.380 nan 0.000 0.429 208 N N -0.579 118.214 118.700 0.154 0.000 2.381 208 N HA -0.068 4.672 4.740 0.000 0.000 0.182 208 N C -0.693 174.932 175.510 0.192 0.000 1.025 208 N CA 0.369 53.513 53.050 0.157 0.000 0.888 208 N CB 0.141 38.724 38.487 0.160 0.000 0.965 208 N HN -0.024 nan 8.380 nan 0.000 0.438 209 V N 1.914 121.984 119.914 0.260 0.000 2.498 209 V HA 0.203 4.323 4.120 0.000 0.000 0.279 209 V C 0.452 176.719 176.094 0.288 0.000 1.048 209 V CA -0.605 61.868 62.300 0.288 0.000 0.967 209 V CB 1.237 33.291 31.823 0.385 0.000 0.988 209 V HN 0.090 nan 8.190 nan 0.000 0.473 210 I N 4.637 125.358 120.570 0.251 0.000 2.379 210 I HA 0.440 4.610 4.170 0.000 0.000 0.290 210 I C 0.987 177.259 176.117 0.259 0.000 1.063 210 I CA 0.552 61.974 61.300 0.203 0.000 1.351 210 I CB 0.685 38.762 38.000 0.128 0.000 1.410 210 I HN 0.769 nan 8.210 nan 0.000 0.505 211 G N 0.000 108.913 108.800 0.189 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925