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_Y 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 2.682 117.281 114.554 0.076 0.000 2.937 2 T HA 0.781 5.131 4.350 0.000 0.000 0.297 2 T C -0.518 174.216 174.700 0.056 0.000 0.991 2 T CA -0.837 61.306 62.100 0.072 0.000 0.990 2 T CB 1.578 70.495 68.868 0.080 0.000 0.991 2 T HN 0.889 nan 8.240 nan 0.000 0.440 3 T N 1.978 116.559 114.554 0.046 0.000 2.912 3 T HA 0.825 5.175 4.350 0.000 0.000 0.299 3 T C -0.943 173.778 174.700 0.035 0.000 1.052 3 T CA -1.004 61.126 62.100 0.049 0.000 0.996 3 T CB 1.596 70.499 68.868 0.058 0.000 1.070 3 T HN 0.562 nan 8.240 nan 0.000 0.465 4 L N -0.777 120.477 121.223 0.053 0.000 2.479 4 L HA 1.061 5.401 4.340 0.000 0.000 0.255 4 L C -1.514 175.420 176.870 0.107 0.000 1.026 4 L CA -1.433 53.446 54.840 0.065 0.000 0.842 4 L CB 1.062 43.146 42.059 0.041 0.000 1.444 4 L HN 1.315 nan 8.230 nan 0.000 0.409 5 A N 1.789 124.702 122.820 0.156 0.000 2.532 5 A HA 0.782 5.102 4.320 0.000 0.000 0.296 5 A C -1.502 176.199 177.584 0.195 0.000 1.058 5 A CA -0.360 51.747 52.037 0.117 0.000 0.729 5 A CB 1.119 20.207 19.000 0.148 0.000 1.285 5 A HN 1.160 nan 8.150 nan 0.000 0.396 6 F N -0.176 119.816 119.950 0.071 0.000 2.613 6 F HA 0.868 5.395 4.527 0.000 0.000 0.310 6 F C -0.474 175.422 175.800 0.161 0.000 1.085 6 F CA -1.012 57.012 58.000 0.039 0.000 0.945 6 F CB 1.436 40.402 39.000 -0.055 0.000 1.298 6 F HN 0.599 nan 8.300 nan 0.000 0.455 7 R N 2.324 123.082 120.500 0.431 0.000 2.457 7 R HA 0.778 5.118 4.340 0.000 0.000 0.284 7 R C -1.274 175.439 176.300 0.689 0.000 1.024 7 R CA -0.545 55.836 56.100 0.468 0.000 1.025 7 R CB 1.371 31.921 30.300 0.417 0.000 1.063 7 R HN 0.870 nan 8.270 nan 0.000 0.493 8 F N -1.148 118.719 119.950 -0.139 0.000 2.877 8 F HA 0.183 4.710 4.527 0.000 0.000 0.319 8 F C -1.022 173.916 175.800 -1.437 0.000 1.174 8 F CA -1.480 56.007 58.000 -0.854 0.000 0.903 8 F CB 1.024 39.883 39.000 -0.235 0.000 1.357 8 F HN 0.245 nan 8.300 nan 0.000 0.472 9 Q N 2.696 121.328 119.800 -1.946 0.000 2.436 9 Q HA -0.049 4.291 4.340 0.000 0.000 0.292 9 Q C 0.330 175.781 176.000 -0.915 0.000 1.229 9 Q CA 0.350 55.443 55.803 -1.182 0.000 1.008 9 Q CB 0.505 28.843 28.738 -0.667 0.000 1.220 9 Q HN 0.744 nan 8.270 nan 0.000 0.432 10 K N 2.377 122.824 120.400 0.079 0.000 2.651 10 K HA -0.208 4.112 4.320 0.000 0.000 0.195 10 K C 0.866 177.518 176.600 0.086 0.000 1.049 10 K CA 1.355 57.684 56.287 0.070 0.000 0.917 10 K CB -0.691 31.841 32.500 0.054 0.000 0.771 10 K HN 0.699 nan 8.250 nan 0.000 0.520 11 G N -0.731 107.666 108.800 -0.672 0.000 3.387 11 G HA2 0.686 4.646 3.960 0.000 0.000 0.194 11 G HA3 0.686 4.646 3.960 0.000 0.000 0.194 11 G C -0.858 174.162 174.900 0.201 0.000 1.417 11 G CA -0.741 44.331 45.100 -0.048 0.000 0.777 11 G HN 0.112 nan 8.290 nan 0.000 0.721 12 I N 0.880 121.701 120.570 0.418 0.000 2.582 12 I HA 0.384 4.554 4.170 0.000 0.000 0.292 12 I C -1.249 174.985 176.117 0.195 0.000 1.066 12 I CA -0.693 60.779 61.300 0.287 0.000 1.053 12 I CB 2.535 40.642 38.000 0.179 0.000 1.241 12 I HN 0.067 nan 8.210 nan 0.000 0.421 13 I N 6.257 126.634 120.570 -0.320 0.000 2.377 13 I HA 0.458 4.628 4.170 0.000 0.000 0.293 13 I C -0.200 175.745 176.117 -0.287 0.000 0.987 13 I CA -0.810 60.223 61.300 -0.446 0.000 1.185 13 I CB 1.698 39.048 38.000 -1.083 0.000 1.341 13 I HN 0.146 nan 8.210 nan 0.000 0.455 14 V N 5.412 125.315 119.914 -0.018 0.000 2.483 14 V HA 0.830 4.950 4.120 0.000 0.000 0.297 14 V C -0.089 176.086 176.094 0.135 0.000 1.027 14 V CA -0.571 61.764 62.300 0.059 0.000 0.855 14 V CB 1.742 33.615 31.823 0.084 0.000 0.995 14 V HN 0.893 nan 8.190 nan 0.000 0.424 15 A N 4.681 127.562 122.820 0.103 0.000 2.422 15 A HA 0.991 5.311 4.320 0.000 0.000 0.302 15 A C -0.875 176.772 177.584 0.104 0.000 1.041 15 A CA -0.524 51.585 52.037 0.120 0.000 0.708 15 A CB 2.144 21.192 19.000 0.080 0.000 1.257 15 A HN 1.575 nan 8.150 nan 0.000 0.414 16 V N -0.267 119.717 119.914 0.117 0.000 3.159 16 V HA 0.815 4.935 4.120 0.000 0.000 0.308 16 V C -0.641 175.502 176.094 0.082 0.000 1.190 16 V CA -0.652 61.702 62.300 0.090 0.000 1.037 16 V CB 1.912 33.787 31.823 0.086 0.000 1.060 16 V HN 1.024 nan 8.190 nan 0.000 0.437 17 D N 1.169 121.606 120.400 0.062 0.000 2.511 17 D HA 0.469 5.109 4.640 0.000 0.000 0.276 17 D C 0.349 176.676 176.300 0.044 0.000 1.220 17 D CA 0.140 54.169 54.000 0.048 0.000 1.077 17 D CB 1.786 42.607 40.800 0.035 0.000 1.126 17 D HN 1.223 nan 8.370 nan 0.000 0.583 18 S N -1.875 113.840 115.700 0.027 0.000 3.025 18 S HA 0.186 4.656 4.470 0.000 0.000 0.251 18 S C 0.127 174.727 174.600 -0.001 0.000 0.954 18 S CA -0.851 57.360 58.200 0.019 0.000 1.092 18 S CB 0.026 63.240 63.200 0.022 0.000 1.079 18 S HN 0.547 nan 8.310 nan 0.000 0.543 19 R N 1.289 121.788 120.500 -0.002 0.000 2.368 19 R HA 0.775 5.115 4.340 0.000 0.000 0.302 19 R C -0.848 175.446 176.300 -0.009 0.000 1.002 19 R CA -0.185 55.904 56.100 -0.019 0.000 0.929 19 R CB 1.181 31.470 30.300 -0.020 0.000 1.073 19 R HN 0.387 nan 8.270 nan 0.000 0.464 20 A N 2.791 125.589 122.820 -0.037 0.000 2.330 20 A HA 0.515 4.835 4.320 0.000 0.000 0.313 20 A C -0.798 176.755 177.584 -0.052 0.000 1.124 20 A CA -0.624 51.397 52.037 -0.027 0.000 0.774 20 A CB 1.449 20.436 19.000 -0.023 0.000 1.198 20 A HN 0.822 nan 8.150 nan 0.000 0.465 21 T N -1.135 113.414 114.554 -0.008 0.000 2.906 21 T HA 0.809 5.159 4.350 0.000 0.000 0.295 21 T C -0.505 174.220 174.700 0.041 0.000 1.061 21 T CA -0.195 61.911 62.100 0.011 0.000 1.000 21 T CB 1.958 70.895 68.868 0.115 0.000 1.103 21 T HN 1.800 nan 8.240 nan 0.000 0.486 22 A N 1.246 124.143 122.820 0.128 0.000 2.702 22 A HA 0.845 5.165 4.320 0.000 0.000 0.305 22 A C 0.916 178.592 177.584 0.154 0.000 1.213 22 A CA 0.113 52.230 52.037 0.134 0.000 0.745 22 A CB -0.131 19.000 19.000 0.217 0.000 1.161 22 A HN 2.291 nan 8.150 nan 0.000 0.445 23 G N 2.262 111.096 108.800 0.057 0.000 2.527 23 G HA2 -0.291 3.669 3.960 0.000 0.000 0.262 23 G HA3 -0.291 3.669 3.960 0.000 0.000 0.262 23 G C 0.578 175.596 174.900 0.196 0.000 1.153 23 G CA 0.350 45.502 45.100 0.087 0.000 0.954 23 G HN 0.709 nan 8.290 nan 0.000 0.552 24 N N 0.361 119.203 118.700 0.236 0.000 2.353 24 N HA 0.056 4.796 4.740 0.000 0.000 0.185 24 N C 0.691 176.355 175.510 0.257 0.000 1.098 24 N CA 0.427 53.633 53.050 0.259 0.000 0.872 24 N CB 0.203 38.799 38.487 0.182 0.000 0.970 24 N HN 0.604 nan 8.380 nan 0.000 0.467 25 W N 2.552 123.895 121.300 0.072 0.000 2.303 25 W HA 0.180 4.840 4.660 0.000 0.000 0.318 25 W C -0.939 175.612 176.519 0.054 0.000 1.362 25 W CA -0.215 57.158 57.345 0.047 0.000 1.234 25 W CB 0.666 30.142 29.460 0.028 0.000 1.248 25 W HN -0.373 nan 8.180 nan 0.000 0.546 26 V N 9.033 128.505 119.914 -0.735 0.000 2.339 26 V HA 0.057 4.177 4.120 0.000 0.000 0.261 26 V C 1.231 176.557 176.094 -1.280 0.000 1.058 26 V CA 0.526 62.388 62.300 -0.730 0.000 0.897 26 V CB 0.186 31.724 31.823 -0.475 0.000 1.052 26 V HN 0.798 nan 8.190 nan 0.000 0.480 27 A N 4.105 126.438 122.820 -0.813 0.000 1.968 27 A HA 0.151 4.471 4.320 0.000 0.000 0.217 27 A C 1.164 178.604 177.584 -0.240 0.000 1.169 27 A CA 1.322 53.109 52.037 -0.416 0.000 0.638 27 A CB 0.115 19.107 19.000 -0.014 0.000 0.812 27 A HN 0.774 nan 8.150 nan 0.000 0.446 28 S N -2.709 112.860 115.700 -0.218 0.000 2.552 28 S HA 0.428 4.898 4.470 0.000 0.000 0.272 28 S C -0.894 173.637 174.600 -0.116 0.000 1.150 28 S CA -0.563 57.558 58.200 -0.131 0.000 0.849 28 S CB 1.083 64.248 63.200 -0.057 0.000 1.113 28 S HN 0.225 nan 8.310 nan 0.000 0.458 29 Q N 1.385 121.132 119.800 -0.088 0.000 2.171 29 Q HA 0.172 4.512 4.340 0.000 0.000 0.218 29 Q C 0.272 176.250 176.000 -0.036 0.000 0.822 29 Q CA 0.382 56.144 55.803 -0.068 0.000 0.987 29 Q CB 1.260 29.953 28.738 -0.074 0.000 1.144 29 Q HN 0.830 nan 8.270 nan 0.000 0.494 30 T N -2.776 111.761 114.554 -0.028 0.000 3.533 30 T HA 0.396 4.746 4.350 0.000 0.000 0.275 30 T C -0.003 174.694 174.700 -0.005 0.000 1.000 30 T CA -0.265 61.828 62.100 -0.011 0.000 1.015 30 T CB 0.037 68.900 68.868 -0.009 0.000 1.153 30 T HN -0.221 nan 8.240 nan 0.000 0.504 31 V N 1.685 121.597 119.914 -0.004 0.000 2.644 31 V HA 0.510 4.630 4.120 0.000 0.000 0.295 31 V C 0.017 176.116 176.094 0.008 0.000 1.053 31 V CA -0.809 61.492 62.300 -0.000 0.000 0.987 31 V CB 1.441 33.263 31.823 -0.001 0.000 1.006 31 V HN 0.366 nan 8.190 nan 0.000 0.472 32 K N 3.254 123.655 120.400 0.002 0.000 2.276 32 K HA 0.362 4.682 4.320 0.000 0.000 0.285 32 K C 0.380 176.981 176.600 0.001 0.000 1.062 32 K CA 0.152 56.439 56.287 0.001 0.000 0.918 32 K CB 0.612 33.099 32.500 -0.022 0.000 1.055 32 K HN 0.456 nan 8.250 nan 0.000 0.477 33 K N 0.970 121.378 120.400 0.013 0.000 2.387 33 K HA 0.201 4.521 4.320 0.000 0.000 0.203 33 K C -0.562 176.027 176.600 -0.018 0.000 1.030 33 K CA -0.053 56.239 56.287 0.008 0.000 1.099 33 K CB 0.932 33.449 32.500 0.029 0.000 0.863 33 K HN 0.171 nan 8.250 nan 0.000 0.529 34 V N 2.511 122.394 119.914 -0.052 0.000 2.487 34 V HA 0.340 4.460 4.120 0.000 0.000 0.298 34 V C -0.563 175.404 176.094 -0.212 0.000 1.028 34 V CA -0.863 61.337 62.300 -0.166 0.000 0.860 34 V CB 2.051 33.705 31.823 -0.281 0.000 0.991 34 V HN 0.084 nan 8.190 nan 0.000 0.427 35 I N 3.675 124.119 120.570 -0.210 0.000 2.377 35 I HA 0.392 4.562 4.170 0.000 0.000 0.293 35 I C 0.418 176.380 176.117 -0.259 0.000 0.987 35 I CA -0.394 60.799 61.300 -0.178 0.000 1.185 35 I CB 1.869 39.818 38.000 -0.086 0.000 1.341 35 I HN 0.708 nan 8.210 nan 0.000 0.455 36 E N 5.813 125.861 120.200 -0.254 0.000 1.924 36 E HA 0.119 4.469 4.350 0.000 0.000 0.261 36 E C 0.840 177.426 176.600 -0.025 0.000 1.088 36 E CA -0.448 55.807 56.400 -0.242 0.000 0.909 36 E CB 0.723 30.294 29.700 -0.215 0.000 1.112 36 E HN 0.356 nan 8.360 nan 0.000 0.425 37 I N 2.240 122.806 120.570 -0.007 0.000 2.087 37 I HA -0.304 3.866 4.170 0.000 0.000 0.240 37 I C 0.974 177.147 176.117 0.094 0.000 1.054 37 I CA 1.519 62.843 61.300 0.041 0.000 1.311 37 I CB -1.155 36.878 38.000 0.055 0.000 1.024 37 I HN 0.571 nan 8.210 nan 0.000 0.402 38 N N -3.005 115.807 118.700 0.185 0.000 3.179 38 N HA 0.246 4.986 4.740 0.000 0.000 0.250 38 N C -2.692 173.007 175.510 0.316 0.000 1.507 38 N CA -1.426 51.749 53.050 0.209 0.000 0.883 38 N CB 0.311 38.909 38.487 0.185 0.000 1.435 38 N HN -0.323 nan 8.380 nan 0.000 0.532 39 P HA 0.042 nan 4.420 nan 0.000 0.224 39 P C -0.141 176.719 177.300 -0.734 0.000 1.142 39 P CA 1.316 64.128 63.100 -0.481 0.000 0.778 39 P CB -0.117 31.142 31.700 -0.736 0.000 0.764 40 F N -2.858 117.153 119.950 0.101 0.000 2.746 40 F HA 0.260 4.787 4.527 0.000 0.000 0.313 40 F C 0.873 176.833 175.800 0.267 0.000 1.095 40 F CA -0.129 57.954 58.000 0.138 0.000 1.224 40 F CB 0.321 39.362 39.000 0.068 0.000 1.060 40 F HN -0.292 nan 8.300 nan 0.000 0.584 41 L N 1.782 123.267 121.223 0.436 0.000 2.362 41 L HA 0.574 4.914 4.340 0.000 0.000 0.275 41 L C -0.821 176.141 176.870 0.154 0.000 0.998 41 L CA -0.584 54.423 54.840 0.279 0.000 0.820 41 L CB 2.407 44.580 42.059 0.190 0.000 1.270 41 L HN -0.109 nan 8.230 nan 0.000 0.415 42 L N 1.773 123.020 121.223 0.041 0.000 2.354 42 L HA 0.832 5.172 4.340 0.000 0.000 0.269 42 L C 0.086 176.898 176.870 -0.096 0.000 1.005 42 L CA -0.607 54.129 54.840 -0.173 0.000 0.819 42 L CB 2.271 44.134 42.059 -0.326 0.000 1.311 42 L HN 0.681 nan 8.230 nan 0.000 0.423 43 G N -0.070 108.647 108.800 -0.140 0.000 2.617 43 G HA2 0.600 4.560 3.960 0.000 0.000 0.306 43 G HA3 0.600 4.560 3.960 0.000 0.000 0.306 43 G C -0.682 174.167 174.900 -0.086 0.000 1.360 43 G CA -0.347 44.713 45.100 -0.066 0.000 0.983 43 G HN 0.498 nan 8.290 nan 0.000 0.496 44 T N -0.449 114.083 114.554 -0.036 0.000 2.928 44 T HA 0.721 5.071 4.350 0.000 0.000 0.284 44 T C 0.169 174.869 174.700 -0.001 0.000 1.008 44 T CA -0.742 61.345 62.100 -0.021 0.000 1.057 44 T CB 1.591 70.470 68.868 0.017 0.000 1.018 44 T HN 0.354 nan 8.240 nan 0.000 0.493 45 M N 2.155 121.759 119.600 0.006 0.000 2.134 45 M HA 0.651 5.131 4.480 0.000 0.000 0.310 45 M C -0.621 175.697 176.300 0.030 0.000 0.966 45 M CA -0.833 54.478 55.300 0.018 0.000 0.922 45 M CB 1.991 34.599 32.600 0.013 0.000 1.537 45 M HN 0.932 nan 8.290 nan 0.000 0.424 46 A N 2.370 125.212 122.820 0.037 0.000 2.449 46 A HA 1.001 5.321 4.320 0.000 0.000 0.302 46 A C 0.201 177.807 177.584 0.038 0.000 1.048 46 A CA 0.161 52.225 52.037 0.045 0.000 0.708 46 A CB 1.506 20.545 19.000 0.066 0.000 1.274 46 A HN 1.128 nan 8.150 nan 0.000 0.410 47 G N 0.720 109.539 108.800 0.032 0.000 2.754 47 G HA2 0.318 4.278 3.960 0.000 0.000 0.241 47 G HA3 0.318 4.278 3.960 0.000 0.000 0.241 47 G C 0.665 175.573 174.900 0.013 0.000 1.281 47 G CA 0.111 45.223 45.100 0.021 0.000 0.971 47 G HN 2.164 nan 8.290 nan 0.000 0.569 48 G N 0.436 109.245 108.800 0.015 0.000 2.351 48 G HA2 0.661 4.621 3.960 0.000 0.000 0.287 48 G HA3 0.661 4.621 3.960 0.000 0.000 0.287 48 G C 1.095 176.006 174.900 0.019 0.000 1.159 48 G CA 1.300 46.407 45.100 0.011 0.000 0.929 48 G HN 1.810 nan 8.290 nan 0.000 0.435 49 A N 3.390 126.218 122.820 0.014 0.000 1.865 49 A HA 0.079 4.399 4.320 0.000 0.000 0.217 49 A C 2.786 180.382 177.584 0.020 0.000 1.191 49 A CA 2.468 54.515 52.037 0.017 0.000 0.623 49 A CB -0.762 18.245 19.000 0.012 0.000 0.826 49 A HN 1.214 nan 8.150 nan 0.000 0.444 50 A N -0.043 122.780 122.820 0.005 0.000 1.883 50 A HA -0.224 4.096 4.320 0.000 0.000 0.217 50 A C 1.816 179.404 177.584 0.007 0.000 1.186 50 A CA 2.036 54.068 52.037 -0.008 0.000 0.624 50 A CB -0.754 18.216 19.000 -0.050 0.000 0.822 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 D N -0.395 120.017 120.400 0.020 0.000 2.104 51 D HA -0.142 4.498 4.640 0.000 0.000 0.194 51 D C 2.113 178.530 176.300 0.194 0.000 0.994 51 D CA 1.590 55.654 54.000 0.106 0.000 0.830 51 D CB -0.697 40.165 40.800 0.102 0.000 0.959 51 D HN 0.458 nan 8.370 nan 0.000 0.452 52 C N 0.408 119.781 119.300 0.122 0.000 2.462 52 C HA -0.086 4.374 4.460 0.000 0.000 0.278 52 C C 2.739 177.793 174.990 0.108 0.000 1.253 52 C CA 0.355 59.445 59.018 0.120 0.000 1.713 52 C CB -0.895 26.883 27.740 0.064 0.000 2.049 52 C HN 0.412 nan 8.230 nan 0.000 0.477 53 Q N -0.575 119.265 119.800 0.067 0.000 2.077 53 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 53 Q C 2.016 178.032 176.000 0.026 0.000 0.989 53 Q CA 2.001 57.827 55.803 0.037 0.000 0.853 53 Q CB -0.297 28.457 28.738 0.027 0.000 0.907 53 Q HN 0.736 nan 8.270 nan 0.000 0.418 54 F N -0.879 118.980 119.950 -0.151 0.000 2.051 54 F HA -0.215 4.312 4.527 0.000 0.000 0.296 54 F C 1.490 177.117 175.800 -0.289 0.000 1.122 54 F CA 1.749 59.558 58.000 -0.319 0.000 1.201 54 F CB -0.407 38.238 39.000 -0.592 0.000 0.978 54 F HN 0.151 nan 8.300 nan 0.000 0.472 55 W N 0.644 122.064 121.300 0.200 0.000 2.467 55 W HA -0.045 4.615 4.660 0.000 0.000 0.275 55 W C 2.304 178.936 176.519 0.188 0.000 1.239 55 W CA 0.832 58.265 57.345 0.147 0.000 1.266 55 W CB -0.319 29.182 29.460 0.068 0.000 1.112 55 W HN 0.068 nan 8.180 nan 0.000 0.576 56 E N -0.550 119.814 120.200 0.273 0.000 2.158 56 E HA -0.113 4.237 4.350 0.000 0.000 0.191 56 E C 1.952 178.613 176.600 0.102 0.000 0.982 56 E CA 1.391 57.897 56.400 0.176 0.000 0.823 56 E CB -0.140 29.615 29.700 0.091 0.000 0.766 56 E HN 0.136 nan 8.360 nan 0.000 0.468 57 T N 0.226 114.797 114.554 0.029 0.000 2.857 57 T HA -0.156 4.194 4.350 0.000 0.000 0.266 57 T C 1.198 175.891 174.700 -0.012 0.000 1.048 57 T CA 0.929 63.006 62.100 -0.038 0.000 1.139 57 T CB -0.287 68.507 68.868 -0.124 0.000 0.874 57 T HN 0.404 nan 8.240 nan 0.000 0.455 58 W N 1.840 123.009 121.300 -0.218 0.000 2.363 58 W HA -0.043 4.617 4.660 0.000 0.000 0.296 58 W C 1.802 178.324 176.519 0.005 0.000 1.212 58 W CA 0.359 57.617 57.345 -0.145 0.000 1.260 58 W CB -0.561 28.827 29.460 -0.120 0.000 1.131 58 W HN 0.138 nan 8.180 nan 0.000 0.530 59 L N 1.728 123.064 121.223 0.188 0.000 2.042 59 L HA -0.013 4.327 4.340 0.000 0.000 0.210 59 L C 2.408 179.179 176.870 -0.166 0.000 1.076 59 L CA 2.748 57.553 54.840 -0.058 0.000 0.749 59 L CB -1.536 40.595 42.059 0.120 0.000 0.893 59 L HN 0.137 nan 8.230 nan 0.000 0.432 60 G N -1.551 107.204 108.800 -0.074 0.000 2.469 60 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 60 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 60 G C 1.583 176.414 174.900 -0.115 0.000 1.150 60 G CA 1.009 46.070 45.100 -0.064 0.000 0.763 60 G HN 0.507 nan 8.290 nan 0.000 0.561 61 S N 0.284 115.877 115.700 -0.179 0.000 2.382 61 S HA -0.094 4.376 4.470 0.000 0.000 0.228 61 S C 2.443 176.891 174.600 -0.253 0.000 1.027 61 S CA 1.161 59.245 58.200 -0.194 0.000 0.991 61 S CB -0.151 62.927 63.200 -0.203 0.000 0.823 61 S HN 0.341 nan 8.310 nan 0.000 0.469 62 Q N 0.363 119.906 119.800 -0.428 0.000 2.172 62 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 62 Q C 2.474 178.363 176.000 -0.185 0.000 0.964 62 Q CA 0.790 56.357 55.803 -0.393 0.000 0.855 62 Q CB -0.945 27.397 28.738 -0.660 0.000 0.918 62 Q HN 0.555 nan 8.270 nan 0.000 0.444 63 C N 0.570 119.778 119.300 -0.153 0.000 2.453 63 C HA -0.083 4.377 4.460 0.000 0.000 0.277 63 C C 2.801 177.797 174.990 0.010 0.000 1.262 63 C CA 0.747 59.727 59.018 -0.064 0.000 1.718 63 C CB -0.738 26.973 27.740 -0.049 0.000 2.031 63 C HN 0.454 nan 8.230 nan 0.000 0.480 64 R N 1.032 121.523 120.500 -0.015 0.000 2.083 64 R HA -0.097 4.243 4.340 0.000 0.000 0.237 64 R C 1.840 178.145 176.300 0.007 0.000 1.137 64 R CA 1.705 57.808 56.100 0.006 0.000 0.951 64 R CB -1.152 29.140 30.300 -0.012 0.000 0.851 64 R HN 0.309 nan 8.270 nan 0.000 0.434 65 L N 0.248 121.461 121.223 -0.017 0.000 2.079 65 L HA -0.144 4.196 4.340 0.000 0.000 0.210 65 L C 2.221 179.095 176.870 0.006 0.000 1.081 65 L CA 2.273 57.102 54.840 -0.017 0.000 0.752 65 L CB -1.182 40.852 42.059 -0.041 0.000 0.896 65 L HN 0.450 nan 8.230 nan 0.000 0.433 66 H N -0.225 118.808 119.070 -0.062 0.000 2.293 66 H HA -0.129 4.427 4.556 0.000 0.000 0.300 66 H C 2.056 177.361 175.328 -0.038 0.000 1.082 66 H CA 2.054 58.072 56.048 -0.050 0.000 1.308 66 H CB 0.191 29.920 29.762 -0.055 0.000 1.375 66 H HN 0.423 nan 8.280 nan 0.000 0.495 67 E N 0.062 120.318 120.200 0.092 0.000 2.204 67 E HA -0.137 4.213 4.350 0.000 0.000 0.195 67 E C 2.228 178.807 176.600 -0.036 0.000 0.990 67 E CA 0.911 57.330 56.400 0.031 0.000 0.821 67 E CB 0.065 29.802 29.700 0.063 0.000 0.750 67 E HN 0.524 nan 8.360 nan 0.000 0.477 68 L N 0.031 121.233 121.223 -0.036 0.000 2.095 68 L HA -0.091 4.249 4.340 0.000 0.000 0.204 68 L C 2.582 179.412 176.870 -0.067 0.000 1.080 68 L CA 0.806 55.623 54.840 -0.040 0.000 0.759 68 L CB -0.078 41.965 42.059 -0.027 0.000 0.914 68 L HN -0.025 nan 8.230 nan 0.000 0.439 69 R N -0.211 120.229 120.500 -0.100 0.000 2.073 69 R HA -0.078 4.262 4.340 0.000 0.000 0.229 69 R C 1.559 177.766 176.300 -0.154 0.000 1.120 69 R CA 0.989 57.017 56.100 -0.120 0.000 0.967 69 R CB 0.195 30.415 30.300 -0.134 0.000 0.862 69 R HN 0.180 nan 8.270 nan 0.000 0.436 70 E N 0.072 120.129 120.200 -0.239 0.000 2.476 70 E HA 0.045 4.395 4.350 0.000 0.000 0.196 70 E C -0.326 176.198 176.600 -0.126 0.000 1.029 70 E CA -0.027 56.242 56.400 -0.219 0.000 0.896 70 E CB 0.676 30.146 29.700 -0.384 0.000 1.012 70 E HN 0.072 nan 8.360 nan 0.000 0.475 71 K N 1.451 121.794 120.400 -0.094 0.000 3.177 71 K HA -0.245 4.075 4.320 0.000 0.000 0.266 71 K C -0.165 176.408 176.600 -0.045 0.000 0.937 71 K CA 1.012 57.266 56.287 -0.055 0.000 0.702 71 K CB -1.017 31.456 32.500 -0.044 0.000 1.365 71 K HN 0.271 nan 8.250 nan 0.000 0.466 72 E N -0.244 119.934 120.200 -0.038 0.000 2.378 72 E HA 0.201 4.551 4.350 0.000 0.000 0.283 72 E C -1.080 175.535 176.600 0.026 0.000 0.979 72 E CA -1.001 55.390 56.400 -0.015 0.000 0.795 72 E CB 1.201 30.898 29.700 -0.005 0.000 1.221 72 E HN 0.248 nan 8.360 nan 0.000 0.428 73 R N 4.255 124.738 120.500 -0.029 0.000 2.538 73 R HA 0.130 4.470 4.340 0.000 0.000 0.282 73 R C 0.058 176.362 176.300 0.007 0.000 1.009 73 R CA 0.008 56.070 56.100 -0.063 0.000 1.063 73 R CB 0.330 30.500 30.300 -0.216 0.000 0.945 73 R HN 0.609 nan 8.270 nan 0.000 0.414 74 I N 3.815 124.389 120.570 0.005 0.000 2.634 74 I HA -0.014 4.156 4.170 0.000 0.000 0.284 74 I C 0.180 176.237 176.117 -0.100 0.000 1.124 74 I CA 0.196 61.413 61.300 -0.138 0.000 1.417 74 I CB 0.891 38.696 38.000 -0.326 0.000 1.396 74 I HN 0.863 nan 8.210 nan 0.000 0.571 75 S N 5.449 121.087 115.700 -0.104 0.000 2.592 75 S HA 0.148 4.618 4.470 0.000 0.000 0.271 75 S C 0.996 175.584 174.600 -0.021 0.000 1.326 75 S CA -0.872 57.312 58.200 -0.027 0.000 1.024 75 S CB 1.727 64.925 63.200 -0.004 0.000 0.921 75 S HN 0.537 nan 8.310 nan 0.000 0.527 76 V N 2.414 122.369 119.914 0.067 0.000 2.407 76 V HA -0.153 3.967 4.120 0.000 0.000 0.248 76 V C 2.897 178.996 176.094 0.008 0.000 1.055 76 V CA 2.204 64.571 62.300 0.112 0.000 1.049 76 V CB -1.802 30.172 31.823 0.251 0.000 0.662 76 V HN 1.025 nan 8.190 nan 0.000 0.455 77 A N 0.273 123.109 122.820 0.027 0.000 1.865 77 A HA -0.160 4.160 4.320 0.000 0.000 0.217 77 A C 2.454 179.864 177.584 -0.289 0.000 1.191 77 A CA 2.289 54.190 52.037 -0.226 0.000 0.623 77 A CB -0.912 18.100 19.000 0.020 0.000 0.826 77 A HN 0.568 nan 8.150 nan 0.000 0.444 78 A N -0.364 122.357 122.820 -0.165 0.000 1.902 78 A HA 0.179 4.499 4.320 0.000 0.000 0.217 78 A C 2.506 179.975 177.584 -0.191 0.000 1.181 78 A CA 2.133 54.064 52.037 -0.176 0.000 0.623 78 A CB -1.006 17.876 19.000 -0.197 0.000 0.818 78 A HN 1.080 nan 8.150 nan 0.000 0.443 79 A N 0.334 123.047 122.820 -0.179 0.000 1.902 79 A HA -0.093 4.227 4.320 0.000 0.000 0.217 79 A C 2.534 180.047 177.584 -0.118 0.000 1.181 79 A CA 2.357 54.312 52.037 -0.137 0.000 0.623 79 A CB -0.999 17.952 19.000 -0.083 0.000 0.818 79 A HN 1.022 nan 8.150 nan 0.000 0.443 80 S N -0.434 115.157 115.700 -0.183 0.000 2.382 80 S HA -0.156 4.314 4.470 0.000 0.000 0.228 80 S C 1.888 176.368 174.600 -0.201 0.000 1.027 80 S CA 1.604 59.676 58.200 -0.213 0.000 0.991 80 S CB -0.307 62.622 63.200 -0.452 0.000 0.823 80 S HN 0.562 nan 8.310 nan 0.000 0.469 81 K N 0.496 120.760 120.400 -0.227 0.000 2.296 81 K HA 0.228 4.548 4.320 0.000 0.000 0.200 81 K C 1.908 178.473 176.600 -0.058 0.000 1.048 81 K CA 0.769 56.966 56.287 -0.150 0.000 0.966 81 K CB -0.220 32.189 32.500 -0.152 0.000 0.754 81 K HN 0.453 nan 8.250 nan 0.000 0.466 82 I N 0.700 121.247 120.570 -0.039 0.000 2.202 82 I HA -0.284 3.886 4.170 0.000 0.000 0.242 82 I C 2.148 178.360 176.117 0.158 0.000 1.091 82 I CA 0.653 61.982 61.300 0.047 0.000 1.368 82 I CB -0.112 37.877 38.000 -0.018 0.000 1.058 82 I HN 0.177 nan 8.210 nan 0.000 0.410 83 L N 0.084 121.382 121.223 0.125 0.000 2.017 83 L HA -0.205 4.135 4.340 0.000 0.000 0.208 83 L C 2.665 179.554 176.870 0.032 0.000 1.073 83 L CA 2.020 56.953 54.840 0.155 0.000 0.745 83 L CB -0.791 41.330 42.059 0.103 0.000 0.894 83 L HN 0.165 nan 8.230 nan 0.000 0.432 84 S N -0.355 115.337 115.700 -0.015 0.000 2.365 84 S HA -0.276 4.195 4.470 0.000 0.000 0.225 84 S C 1.843 176.445 174.600 0.003 0.000 1.039 84 S CA 2.194 60.371 58.200 -0.038 0.000 1.033 84 S CB -0.611 62.545 63.200 -0.074 0.000 0.887 84 S HN 0.727 nan 8.310 nan 0.000 0.447 85 N N 0.771 119.482 118.700 0.018 0.000 2.244 85 N HA -0.019 4.721 4.740 0.000 0.000 0.183 85 N C 1.816 177.365 175.510 0.064 0.000 1.016 85 N CA 0.844 53.928 53.050 0.057 0.000 0.866 85 N CB -0.161 38.352 38.487 0.043 0.000 0.980 85 N HN 0.298 nan 8.380 nan 0.000 0.430 86 L N 1.336 122.570 121.223 0.018 0.000 2.005 86 L HA -0.085 4.255 4.340 0.000 0.000 0.207 86 L C 2.037 178.804 176.870 -0.172 0.000 1.072 86 L CA 1.554 56.317 54.840 -0.129 0.000 0.744 86 L CB -0.898 40.963 42.059 -0.330 0.000 0.895 86 L HN 0.000 nan 8.230 nan 0.000 0.433 87 V N -0.301 119.492 119.914 -0.203 0.000 2.332 87 V HA -0.357 3.763 4.120 0.000 0.000 0.248 87 V C 2.422 178.507 176.094 -0.016 0.000 1.055 87 V CA 2.153 64.346 62.300 -0.178 0.000 1.038 87 V CB -0.772 30.959 31.823 -0.154 0.000 0.651 87 V HN 0.585 nan 8.190 nan 0.000 0.450 88 Y N 0.042 120.292 120.300 -0.084 0.000 2.333 88 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 88 Y C 2.604 178.464 175.900 -0.066 0.000 1.144 88 Y CA 1.372 59.436 58.100 -0.060 0.000 1.228 88 Y CB 0.106 38.534 38.460 -0.053 0.000 0.985 88 Y HN 0.247 nan 8.280 nan 0.000 0.542 89 Q N -0.867 118.871 119.800 -0.103 0.000 2.224 89 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 89 Q C 1.126 176.899 176.000 -0.378 0.000 0.970 89 Q CA 1.450 57.101 55.803 -0.253 0.000 0.865 89 Q CB -0.347 28.238 28.738 -0.256 0.000 0.922 89 Q HN 0.685 nan 8.270 nan 0.000 0.445 90 Y N 0.292 120.432 120.300 -0.265 0.000 2.457 90 Y HA 0.136 4.686 4.550 0.000 0.000 0.263 90 Y C 0.670 176.445 175.900 -0.209 0.000 1.164 90 Y CA -0.350 57.616 58.100 -0.223 0.000 1.274 90 Y CB 0.370 38.692 38.460 -0.231 0.000 1.097 90 Y HN -0.148 nan 8.280 nan 0.000 0.523 91 K N 0.714 121.021 120.400 -0.156 0.000 2.473 91 K HA 0.076 4.396 4.320 0.000 0.000 0.277 91 K C 1.150 177.676 176.600 -0.124 0.000 1.052 91 K CA 1.395 57.581 56.287 -0.167 0.000 1.114 91 K CB -0.304 31.995 32.500 -0.334 0.000 0.869 91 K HN 0.560 nan 8.250 nan 0.000 0.481 92 G N 2.398 111.160 108.800 -0.063 0.000 2.232 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.226 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.226 92 G C 0.799 175.685 174.900 -0.023 0.000 0.996 92 G CA 0.299 45.372 45.100 -0.046 0.000 0.626 92 G HN 0.751 nan 8.290 nan 0.000 0.509 93 A N 0.026 122.846 122.820 0.000 0.000 2.067 93 A HA 0.530 4.850 4.320 0.000 0.000 0.217 93 A C 2.553 180.148 177.584 0.019 0.000 1.156 93 A CA 2.397 54.452 52.037 0.031 0.000 0.683 93 A CB -0.395 18.678 19.000 0.121 0.000 0.808 93 A HN 2.488 nan 8.150 nan 0.000 0.455 94 G N -1.782 107.021 108.800 0.005 0.000 2.159 94 G HA2 -0.123 3.837 3.960 0.000 0.000 0.170 94 G HA3 -0.123 3.837 3.960 0.000 0.000 0.170 94 G C 0.026 174.918 174.900 -0.013 0.000 1.007 94 G CA -0.095 45.002 45.100 -0.005 0.000 0.672 94 G HN 0.327 nan 8.290 nan 0.000 0.507 95 L N 1.158 122.368 121.223 -0.023 0.000 2.483 95 L HA 0.508 4.848 4.340 0.000 0.000 0.276 95 L C 0.783 177.640 176.870 -0.021 0.000 1.213 95 L CA 0.411 55.227 54.840 -0.039 0.000 0.843 95 L CB 1.410 43.413 42.059 -0.093 0.000 1.107 95 L HN 0.206 nan 8.230 nan 0.000 0.487 96 S N 5.470 121.165 115.700 -0.008 0.000 2.745 96 S HA 0.695 5.165 4.470 0.000 0.000 0.283 96 S C -0.647 173.958 174.600 0.009 0.000 1.170 96 S CA -0.777 57.423 58.200 -0.000 0.000 1.119 96 S CB 0.284 63.484 63.200 -0.000 0.000 1.035 96 S HN 0.541 nan 8.310 nan 0.000 0.483 97 M N 2.861 122.462 119.600 0.002 0.000 2.365 97 M HA 0.642 5.122 4.480 0.000 0.000 0.288 97 M C -0.642 175.645 176.300 -0.021 0.000 1.152 97 M CA -0.840 54.462 55.300 0.003 0.000 0.948 97 M CB 1.449 34.057 32.600 0.013 0.000 1.729 97 M HN 0.517 nan 8.290 nan 0.000 0.487 98 G N 1.150 109.950 108.800 0.001 0.000 2.574 98 G HA2 0.650 4.610 3.960 0.000 0.000 0.306 98 G HA3 0.650 4.610 3.960 0.000 0.000 0.306 98 G C -1.460 173.433 174.900 -0.013 0.000 1.334 98 G CA -0.414 44.692 45.100 0.010 0.000 0.954 98 G HN 0.812 nan 8.290 nan 0.000 0.500 99 T N 1.175 115.649 114.554 -0.133 0.000 2.900 99 T HA 0.655 5.005 4.350 0.000 0.000 0.303 99 T C -0.923 173.733 174.700 -0.074 0.000 1.142 99 T CA -0.531 61.526 62.100 -0.071 0.000 1.007 99 T CB 1.526 70.356 68.868 -0.065 0.000 1.156 99 T HN 0.337 nan 8.240 nan 0.000 0.490 100 M N 4.054 123.660 119.600 0.010 0.000 2.181 100 M HA 0.569 5.049 4.480 0.000 0.000 0.323 100 M C -0.912 175.423 176.300 0.059 0.000 1.004 100 M CA -0.544 54.787 55.300 0.052 0.000 0.941 100 M CB 1.565 34.235 32.600 0.116 0.000 1.579 100 M HN 0.386 nan 8.290 nan 0.000 0.427 101 I N 3.198 123.826 120.570 0.096 0.000 2.312 101 I HA 0.369 4.539 4.170 0.000 0.000 0.290 101 I C -0.849 175.367 176.117 0.165 0.000 1.008 101 I CA -0.361 61.005 61.300 0.109 0.000 1.226 101 I CB 0.630 38.693 38.000 0.104 0.000 1.371 101 I HN 0.656 nan 8.210 nan 0.000 0.468 102 C N 4.801 124.180 119.300 0.132 0.000 2.408 102 C HA 0.950 5.410 4.460 0.000 0.000 0.321 102 C C 0.626 175.727 174.990 0.184 0.000 1.245 102 C CA -0.517 58.596 59.018 0.158 0.000 1.523 102 C CB 0.986 28.802 27.740 0.126 0.000 2.178 102 C HN 1.009 nan 8.230 nan 0.000 0.488 103 G N 0.666 109.593 108.800 0.212 0.000 2.660 103 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 103 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 103 G C -2.373 172.697 174.900 0.284 0.000 1.432 103 G CA -0.215 45.041 45.100 0.259 0.000 0.807 103 G HN 0.514 nan 8.290 nan 0.000 0.485 104 Y N 1.553 121.958 120.300 0.175 0.000 2.488 104 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 104 Y C 1.028 176.990 175.900 0.103 0.000 1.013 104 Y CA -0.639 57.545 58.100 0.139 0.000 1.304 104 Y CB 1.154 39.694 38.460 0.133 0.000 1.098 104 Y HN 0.798 nan 8.280 nan 0.000 0.498 105 T N -0.764 114.025 114.554 0.392 0.000 3.587 105 T HA 0.144 4.494 4.350 0.000 0.000 0.221 105 T C 0.945 175.778 174.700 0.221 0.000 0.921 105 T CA 0.967 63.192 62.100 0.208 0.000 1.426 105 T CB -0.006 68.928 68.868 0.110 0.000 1.340 105 T HN 0.480 nan 8.240 nan 0.000 0.423 106 E N 1.078 121.343 120.200 0.109 0.000 4.947 106 E HA -0.281 4.069 4.350 0.000 0.000 0.186 106 E C 1.134 177.793 176.600 0.098 0.000 1.005 106 E CA 1.462 57.924 56.400 0.103 0.000 1.475 106 E CB -2.036 27.734 29.700 0.116 0.000 1.754 106 E HN 1.220 nan 8.360 nan 0.000 0.341 107 G N 0.240 109.133 108.800 0.155 0.000 2.568 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.222 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.222 107 G C -2.689 172.046 174.900 -0.275 0.000 1.321 107 G CA -0.426 44.709 45.100 0.059 0.000 0.893 107 G HN 0.112 nan 8.290 nan 0.000 0.569 108 P HA 0.431 nan 4.420 nan 0.000 0.271 108 P C -0.327 176.925 177.300 -0.079 0.000 1.226 108 P CA 0.570 63.403 63.100 -0.446 0.000 0.765 108 P CB 1.067 32.552 31.700 -0.358 0.000 0.835 109 T N 4.438 119.001 114.554 0.015 0.000 2.991 109 T HA 0.504 4.854 4.350 0.000 0.000 0.303 109 T C -0.583 174.179 174.700 0.103 0.000 1.015 109 T CA -0.357 61.776 62.100 0.054 0.000 1.007 109 T CB 0.683 69.613 68.868 0.103 0.000 1.034 109 T HN 0.067 nan 8.240 nan 0.000 0.446 110 I N 2.905 123.514 120.570 0.066 0.000 2.433 110 I HA 0.493 4.663 4.170 0.000 0.000 0.292 110 I C -1.007 175.164 176.117 0.090 0.000 1.001 110 I CA -1.559 59.842 61.300 0.168 0.000 1.119 110 I CB 1.165 39.342 38.000 0.296 0.000 1.289 110 I HN 0.650 nan 8.210 nan 0.000 0.438 111 Y N 5.136 125.543 120.300 0.177 0.000 2.338 111 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 111 Y C -0.400 175.475 175.900 -0.041 0.000 0.968 111 Y CA -0.761 57.400 58.100 0.102 0.000 1.123 111 Y CB 1.936 40.428 38.460 0.052 0.000 1.165 111 Y HN 0.485 nan 8.280 nan 0.000 0.452 112 Y N 3.944 124.102 120.300 -0.238 0.000 2.336 112 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 112 Y C -1.295 174.506 175.900 -0.165 0.000 1.046 112 Y CA -0.867 56.948 58.100 -0.475 0.000 1.198 112 Y CB 0.737 38.503 38.460 -1.156 0.000 1.182 112 Y HN 0.328 nan 8.280 nan 0.000 0.502 113 V N 7.296 126.754 119.914 -0.761 0.000 2.569 113 V HA 0.314 4.434 4.120 0.000 0.000 0.301 113 V C -1.057 174.636 176.094 -0.668 0.000 1.044 113 V CA -0.767 61.187 62.300 -0.577 0.000 0.874 113 V CB 1.617 33.296 31.823 -0.240 0.000 1.002 113 V HN 0.878 nan 8.190 nan 0.000 0.424 114 D N 2.425 122.487 120.400 -0.564 0.000 2.497 114 D HA 0.363 5.003 4.640 0.000 0.000 0.243 114 D C 0.960 177.177 176.300 -0.139 0.000 1.039 114 D CA -0.177 53.632 54.000 -0.318 0.000 1.052 114 D CB 1.595 42.274 40.800 -0.202 0.000 1.344 114 D HN 0.355 nan 8.370 nan 0.000 0.553 115 S N -1.146 114.510 115.700 -0.074 0.000 2.603 115 S HA -0.067 4.403 4.470 0.000 0.000 0.229 115 S C 0.583 175.177 174.600 -0.011 0.000 0.972 115 S CA 0.247 58.419 58.200 -0.048 0.000 0.935 115 S CB -0.299 62.877 63.200 -0.040 0.000 0.769 115 S HN 0.418 nan 8.310 nan 0.000 0.536 116 D N 1.339 121.746 120.400 0.011 0.000 2.347 116 D HA 0.247 4.887 4.640 0.000 0.000 0.213 116 D C 1.572 177.931 176.300 0.099 0.000 0.985 116 D CA 0.969 54.998 54.000 0.049 0.000 0.879 116 D CB 0.064 40.902 40.800 0.064 0.000 0.919 116 D HN 0.584 nan 8.370 nan 0.000 0.526 117 G N -0.183 108.663 108.800 0.078 0.000 2.179 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 117 G C 0.520 175.439 174.900 0.032 0.000 0.990 117 G CA 0.133 45.311 45.100 0.131 0.000 0.646 117 G HN 0.272 nan 8.290 nan 0.000 0.517 118 T N 0.873 115.439 114.554 0.020 0.000 2.870 118 T HA 0.473 4.823 4.350 0.000 0.000 0.300 118 T C 0.386 175.072 174.700 -0.024 0.000 0.989 118 T CA 0.457 62.579 62.100 0.037 0.000 1.139 118 T CB 1.229 70.183 68.868 0.144 0.000 0.920 118 T HN 0.536 nan 8.240 nan 0.000 0.537 119 R N 3.655 124.176 120.500 0.035 0.000 2.473 119 R HA 0.537 4.878 4.340 0.000 0.000 0.303 119 R C -1.602 174.811 176.300 0.189 0.000 1.002 119 R CA -0.543 55.593 56.100 0.061 0.000 0.884 119 R CB 0.471 30.778 30.300 0.013 0.000 1.173 119 R HN 0.560 nan 8.270 nan 0.000 0.464 120 L N 3.977 125.357 121.223 0.262 0.000 2.381 120 L HA 0.504 4.844 4.340 0.000 0.000 0.274 120 L C -0.517 176.536 176.870 0.305 0.000 0.988 120 L CA -0.903 54.116 54.840 0.298 0.000 0.824 120 L CB 2.222 44.478 42.059 0.328 0.000 1.263 120 L HN 0.503 nan 8.230 nan 0.000 0.410 121 K N 1.737 122.242 120.400 0.175 0.000 2.172 121 K HA 0.754 5.074 4.320 0.000 0.000 0.276 121 K C -0.240 176.444 176.600 0.140 0.000 1.013 121 K CA -0.220 55.990 56.287 -0.127 0.000 0.913 121 K CB 1.557 33.815 32.500 -0.404 0.000 1.055 121 K HN 0.780 nan 8.250 nan 0.000 0.461 122 G N 1.863 110.772 108.800 0.182 0.000 2.663 122 G HA2 0.145 4.105 3.960 0.000 0.000 0.299 122 G HA3 0.145 4.105 3.960 0.000 0.000 0.299 122 G C -0.785 174.016 174.900 -0.165 0.000 1.372 122 G CA -0.516 44.517 45.100 -0.112 0.000 0.781 122 G HN 0.596 nan 8.290 nan 0.000 0.491 123 D N -0.939 119.296 120.400 -0.274 0.000 2.323 123 D HA 0.191 4.831 4.640 0.000 0.000 0.218 123 D C 0.705 176.903 176.300 -0.170 0.000 0.973 123 D CA 0.964 54.895 54.000 -0.115 0.000 0.890 123 D CB 0.964 41.724 40.800 -0.067 0.000 1.011 123 D HN 0.260 nan 8.370 nan 0.000 0.499 124 I N 0.169 120.493 120.570 -0.410 0.000 2.533 124 I HA 0.363 4.533 4.170 0.000 0.000 0.290 124 I C -1.233 174.632 176.117 -0.420 0.000 1.056 124 I CA -0.685 60.451 61.300 -0.274 0.000 1.057 124 I CB 2.202 40.046 38.000 -0.261 0.000 1.240 124 I HN -0.302 nan 8.210 nan 0.000 0.423 125 F N 3.934 123.948 119.950 0.107 0.000 2.608 125 F HA 0.526 5.053 4.527 0.000 0.000 0.309 125 F C -0.623 175.124 175.800 -0.088 0.000 1.103 125 F CA -0.611 57.440 58.000 0.085 0.000 0.954 125 F CB 2.133 41.193 39.000 0.101 0.000 1.267 125 F HN 0.326 nan 8.300 nan 0.000 0.444 126 C N 2.885 122.147 119.300 -0.063 0.000 2.431 126 C HA 0.824 5.284 4.460 0.000 0.000 0.321 126 C C -0.738 174.210 174.990 -0.070 0.000 1.202 126 C CA -0.961 57.859 59.018 -0.329 0.000 1.398 126 C CB 1.237 28.320 27.740 -1.094 0.000 2.047 126 C HN 0.538 nan 8.230 nan 0.000 0.465 127 V N 2.938 122.865 119.914 0.022 0.000 2.656 127 V HA 1.015 5.135 4.120 0.000 0.000 0.307 127 V C 0.317 176.458 176.094 0.077 0.000 1.051 127 V CA 0.443 62.797 62.300 0.091 0.000 0.893 127 V CB 1.430 33.353 31.823 0.167 0.000 0.999 127 V HN 1.432 nan 8.190 nan 0.000 0.426 128 G N 2.820 111.673 108.800 0.089 0.000 2.357 128 G HA2 0.114 4.074 3.960 0.000 0.000 0.643 128 G HA3 0.114 4.074 3.960 0.000 0.000 0.643 128 G C 0.370 175.334 174.900 0.105 0.000 1.358 128 G CA -0.061 45.093 45.100 0.090 0.000 0.986 128 G HN 1.303 nan 8.290 nan 0.000 0.620 129 S N -1.160 114.615 115.700 0.125 0.000 2.537 129 S HA 0.184 4.654 4.470 0.000 0.000 0.240 129 S C 1.912 176.643 174.600 0.218 0.000 0.981 129 S CA 1.819 60.119 58.200 0.165 0.000 0.948 129 S CB 0.189 63.519 63.200 0.216 0.000 0.759 129 S HN 2.026 nan 8.310 nan 0.000 0.531 130 G N 1.213 110.139 108.800 0.209 0.000 3.192 130 G HA2 0.157 4.117 3.960 0.000 0.000 0.239 130 G HA3 0.157 4.117 3.960 0.000 0.000 0.239 130 G C 1.233 176.274 174.900 0.236 0.000 1.084 130 G CA 0.166 45.465 45.100 0.330 0.000 0.784 130 G HN 0.667 nan 8.290 nan 0.000 0.540 131 Q N 1.135 120.996 119.800 0.102 0.000 2.096 131 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 131 Q C 2.254 178.268 176.000 0.024 0.000 0.993 131 Q CA 2.454 58.260 55.803 0.006 0.000 0.862 131 Q CB -1.398 27.363 28.738 0.039 0.000 0.915 131 Q HN 0.342 nan 8.270 nan 0.000 0.416 132 T N -1.638 112.906 114.554 -0.016 0.000 2.759 132 T HA -0.151 4.199 4.350 0.000 0.000 0.269 132 T C 1.455 176.061 174.700 -0.157 0.000 1.042 132 T CA 1.271 63.314 62.100 -0.095 0.000 1.140 132 T CB -0.499 68.160 68.868 -0.348 0.000 0.864 132 T HN 0.315 nan 8.240 nan 0.000 0.455 133 F N 2.436 122.437 119.950 0.084 0.000 2.113 133 F HA 0.290 4.817 4.527 0.000 0.000 0.297 133 F C 3.044 178.877 175.800 0.055 0.000 1.103 133 F CA 0.495 58.536 58.000 0.068 0.000 1.248 133 F CB -1.240 37.797 39.000 0.062 0.000 0.999 133 F HN 0.263 nan 8.300 nan 0.000 0.475 134 A N -0.875 122.055 122.820 0.184 0.000 1.902 134 A HA -0.225 4.095 4.320 0.000 0.000 0.217 134 A C 2.105 179.705 177.584 0.027 0.000 1.181 134 A CA 1.429 53.501 52.037 0.058 0.000 0.623 134 A CB -1.530 17.448 19.000 -0.036 0.000 0.818 134 A HN 0.483 nan 8.150 nan 0.000 0.443 135 Y N -0.037 120.276 120.300 0.021 0.000 2.207 135 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 135 Y C 2.750 178.633 175.900 -0.028 0.000 1.156 135 Y CA 0.601 58.687 58.100 -0.022 0.000 1.182 135 Y CB -0.354 38.078 38.460 -0.045 0.000 0.979 135 Y HN 0.418 nan 8.280 nan 0.000 0.521 136 G N -0.677 108.215 108.800 0.154 0.000 2.421 136 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 136 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 136 G C 1.686 176.622 174.900 0.060 0.000 1.171 136 G CA 1.332 46.484 45.100 0.086 0.000 0.775 136 G HN 0.259 nan 8.290 nan 0.000 0.543 137 V N 0.369 120.320 119.914 0.061 0.000 2.307 137 V HA -0.077 4.043 4.120 0.000 0.000 0.245 137 V C 2.776 178.869 176.094 -0.003 0.000 1.045 137 V CA 1.218 63.531 62.300 0.022 0.000 1.024 137 V CB -0.418 31.416 31.823 0.018 0.000 0.651 137 V HN 0.235 nan 8.190 nan 0.000 0.449 138 L N 0.179 121.400 121.223 -0.003 0.000 1.994 138 L HA -0.169 4.172 4.340 0.000 0.000 0.208 138 L C 2.254 179.113 176.870 -0.018 0.000 1.071 138 L CA 2.006 56.812 54.840 -0.056 0.000 0.745 138 L CB -1.078 40.941 42.059 -0.067 0.000 0.892 138 L HN 0.318 nan 8.230 nan 0.000 0.431 139 D N -1.031 119.385 120.400 0.028 0.000 2.158 139 D HA -0.161 4.479 4.640 0.000 0.000 0.197 139 D C 2.178 178.494 176.300 0.027 0.000 0.995 139 D CA 1.644 55.657 54.000 0.022 0.000 0.846 139 D CB -0.039 40.768 40.800 0.011 0.000 0.941 139 D HN 0.482 nan 8.370 nan 0.000 0.456 140 S N -0.978 114.731 115.700 0.015 0.000 2.575 140 S HA 0.070 4.540 4.470 0.000 0.000 0.215 140 S C 1.075 175.675 174.600 -0.000 0.000 0.966 140 S CA -0.044 58.160 58.200 0.007 0.000 0.911 140 S CB 0.126 63.326 63.200 -0.000 0.000 0.780 140 S HN 0.063 nan 8.310 nan 0.000 0.514 141 N N -0.511 118.186 118.700 -0.006 0.000 2.143 141 N HA 0.246 4.986 4.740 0.000 0.000 0.222 141 N C -0.641 174.830 175.510 -0.065 0.000 1.264 141 N CA -0.425 52.606 53.050 -0.033 0.000 0.897 141 N CB 0.319 38.784 38.487 -0.037 0.000 1.092 141 N HN 0.505 nan 8.380 nan 0.000 0.516 142 Y N 1.789 121.993 120.300 -0.160 0.000 2.425 142 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 142 Y C -0.564 175.287 175.900 -0.082 0.000 1.157 142 Y CA 0.117 58.091 58.100 -0.209 0.000 1.372 142 Y CB 0.424 38.728 38.460 -0.259 0.000 1.253 142 Y HN -0.252 nan 8.280 nan 0.000 0.536 143 K N 6.120 125.935 120.400 -0.974 0.000 2.523 143 K HA 0.068 4.388 4.320 0.000 0.000 0.257 143 K C -0.347 175.815 176.600 -0.731 0.000 0.932 143 K CA -0.685 55.237 56.287 -0.608 0.000 0.812 143 K CB 0.606 32.959 32.500 -0.245 0.000 1.326 143 K HN 0.836 nan 8.250 nan 0.000 0.433 144 W N 3.534 124.566 121.300 -0.447 0.000 2.425 144 W HA -0.076 4.584 4.660 0.000 0.000 0.277 144 W C -0.529 175.998 176.519 0.013 0.000 1.231 144 W CA 1.377 58.650 57.345 -0.121 0.000 1.248 144 W CB 0.528 30.009 29.460 0.034 0.000 1.117 144 W HN 0.560 nan 8.180 nan 0.000 0.568 145 D N 1.889 122.282 120.400 -0.011 0.000 2.434 145 D HA 0.039 4.679 4.640 0.000 0.000 0.232 145 D C 0.202 176.485 176.300 -0.028 0.000 1.166 145 D CA 0.100 54.086 54.000 -0.023 0.000 0.830 145 D CB 0.110 40.955 40.800 0.074 0.000 0.960 145 D HN 0.001 nan 8.370 nan 0.000 0.497 146 L N 1.318 122.527 121.223 -0.023 0.000 2.467 146 L HA 0.021 4.361 4.340 0.000 0.000 0.270 146 L C 1.123 178.084 176.870 0.151 0.000 1.205 146 L CA 0.013 54.868 54.840 0.025 0.000 0.828 146 L CB 0.922 42.952 42.059 -0.049 0.000 1.101 146 L HN -0.050 nan 8.230 nan 0.000 0.479 147 S N 1.134 116.890 115.700 0.092 0.000 2.632 147 S HA 0.271 4.741 4.470 0.000 0.000 0.271 147 S C 1.179 175.891 174.600 0.187 0.000 1.260 147 S CA -0.768 57.500 58.200 0.114 0.000 1.010 147 S CB 1.154 64.378 63.200 0.040 0.000 0.965 147 S HN 0.337 nan 8.310 nan 0.000 0.534 148 V N 1.503 121.529 119.914 0.187 0.000 2.469 148 V HA -0.171 3.949 4.120 0.000 0.000 0.251 148 V C 2.719 178.767 176.094 -0.076 0.000 1.064 148 V CA 2.368 64.722 62.300 0.090 0.000 1.066 148 V CB -1.168 30.640 31.823 -0.025 0.000 0.667 148 V HN 1.036 nan 8.190 nan 0.000 0.461 149 E N -0.035 120.145 120.200 -0.034 0.000 2.046 149 E HA -0.231 4.119 4.350 0.000 0.000 0.190 149 E C 1.862 178.439 176.600 -0.038 0.000 0.982 149 E CA 1.491 57.860 56.400 -0.053 0.000 0.800 149 E CB -0.026 29.657 29.700 -0.029 0.000 0.756 149 E HN 0.591 nan 8.360 nan 0.000 0.449 150 D N 0.211 120.598 120.400 -0.021 0.000 2.144 150 D HA -0.087 4.553 4.640 0.000 0.000 0.200 150 D C 1.744 178.049 176.300 0.009 0.000 0.978 150 D CA 1.200 55.202 54.000 0.003 0.000 0.833 150 D CB -0.289 40.501 40.800 -0.016 0.000 0.961 150 D HN 0.260 nan 8.370 nan 0.000 0.470 151 A N 0.677 123.446 122.820 -0.085 0.000 1.877 151 A HA -0.137 4.183 4.320 0.000 0.000 0.216 151 A C 2.336 179.878 177.584 -0.069 0.000 1.186 151 A CA 0.950 52.891 52.037 -0.160 0.000 0.620 151 A CB -0.880 17.640 19.000 -0.800 0.000 0.822 151 A HN 0.208 nan 8.150 nan 0.000 0.443 152 L N -2.159 118.964 121.223 -0.167 0.000 2.042 152 L HA -0.240 4.100 4.340 0.000 0.000 0.210 152 L C 2.617 179.452 176.870 -0.059 0.000 1.076 152 L CA 2.083 56.826 54.840 -0.163 0.000 0.749 152 L CB -0.585 41.315 42.059 -0.266 0.000 0.893 152 L HN 0.646 nan 8.230 nan 0.000 0.432 153 Y N 0.055 120.285 120.300 -0.117 0.000 2.200 153 Y HA -0.294 4.256 4.550 0.000 0.000 0.290 153 Y C 2.380 178.250 175.900 -0.050 0.000 1.137 153 Y CA 1.465 59.508 58.100 -0.095 0.000 1.163 153 Y CB -0.019 38.388 38.460 -0.090 0.000 0.988 153 Y HN 0.064 nan 8.280 nan 0.000 0.518 154 L N 0.526 121.748 121.223 -0.001 0.000 2.012 154 L HA -0.077 4.263 4.340 0.000 0.000 0.210 154 L C 2.415 179.248 176.870 -0.062 0.000 1.073 154 L CA 2.398 57.201 54.840 -0.061 0.000 0.748 154 L CB -1.419 40.617 42.059 -0.037 0.000 0.891 154 L HN 0.315 nan 8.230 nan 0.000 0.431 155 G N -0.853 107.996 108.800 0.083 0.000 2.421 155 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 155 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 155 G C 1.723 176.603 174.900 -0.033 0.000 1.171 155 G CA 0.840 46.010 45.100 0.118 0.000 0.775 155 G HN 0.433 nan 8.290 nan 0.000 0.543 156 K N 0.236 120.554 120.400 -0.137 0.000 2.063 156 K HA -0.148 4.172 4.320 0.000 0.000 0.208 156 K C 2.593 179.051 176.600 -0.238 0.000 1.048 156 K CA 1.373 57.544 56.287 -0.193 0.000 0.928 156 K CB -0.087 32.232 32.500 -0.301 0.000 0.713 156 K HN 0.173 nan 8.250 nan 0.000 0.442 157 R N 0.645 120.908 120.500 -0.394 0.000 2.090 157 R HA 0.028 4.368 4.340 0.000 0.000 0.228 157 R C 2.047 178.284 176.300 -0.105 0.000 1.110 157 R CA 1.872 57.776 56.100 -0.326 0.000 0.973 157 R CB -0.545 29.454 30.300 -0.501 0.000 0.869 157 R HN 0.070 nan 8.270 nan 0.000 0.440 158 S N 0.431 116.085 115.700 -0.076 0.000 2.382 158 S HA -0.047 4.423 4.470 0.000 0.000 0.228 158 S C 1.705 176.326 174.600 0.035 0.000 1.027 158 S CA 1.080 59.280 58.200 -0.000 0.000 0.991 158 S CB -0.181 63.020 63.200 0.001 0.000 0.823 158 S HN 0.200 nan 8.310 nan 0.000 0.469 159 I N 1.214 121.795 120.570 0.017 0.000 2.252 159 I HA -0.055 4.115 4.170 0.000 0.000 0.245 159 I C 2.202 178.344 176.117 0.041 0.000 1.102 159 I CA 0.790 62.111 61.300 0.035 0.000 1.385 159 I CB -1.255 36.763 38.000 0.030 0.000 1.064 159 I HN 0.271 nan 8.210 nan 0.000 0.414 160 L N 1.604 122.844 121.223 0.029 0.000 2.012 160 L HA -0.169 4.171 4.340 0.000 0.000 0.210 160 L C 2.604 179.560 176.870 0.144 0.000 1.073 160 L CA 2.269 57.143 54.840 0.057 0.000 0.748 160 L CB -0.935 41.154 42.059 0.051 0.000 0.891 160 L HN 0.202 nan 8.230 nan 0.000 0.431 161 A N -0.556 122.382 122.820 0.197 0.000 1.883 161 A HA -0.174 4.146 4.320 0.000 0.000 0.217 161 A C 2.454 180.116 177.584 0.131 0.000 1.186 161 A CA 2.239 54.438 52.037 0.270 0.000 0.624 161 A CB -1.267 17.859 19.000 0.211 0.000 0.822 161 A HN 0.600 nan 8.150 nan 0.000 0.444 162 A N -0.334 122.549 122.820 0.105 0.000 1.898 162 A HA 0.204 4.524 4.320 0.000 0.000 0.216 162 A C 2.509 180.038 177.584 -0.091 0.000 1.181 162 A CA 2.002 54.061 52.037 0.036 0.000 0.620 162 A CB -1.056 18.042 19.000 0.163 0.000 0.819 162 A HN 1.143 nan 8.150 nan 0.000 0.442 163 A N -0.937 121.863 122.820 -0.032 0.000 1.978 163 A HA -0.212 4.108 4.320 0.000 0.000 0.220 163 A C 2.021 179.520 177.584 -0.142 0.000 1.170 163 A CA 2.265 54.256 52.037 -0.076 0.000 0.636 163 A CB -0.782 18.185 19.000 -0.054 0.000 0.810 163 A HN 0.774 nan 8.150 nan 0.000 0.448 164 H N -0.765 118.159 119.070 -0.245 0.000 2.333 164 H HA 0.066 4.622 4.556 0.000 0.000 0.302 164 H C 2.182 177.300 175.328 -0.351 0.000 1.075 164 H CA 1.714 57.565 56.048 -0.329 0.000 1.348 164 H CB 0.030 29.655 29.762 -0.227 0.000 1.393 164 H HN 0.233 nan 8.280 nan 0.000 0.509 165 R N 0.291 120.429 120.500 -0.602 0.000 2.112 165 R HA 0.037 4.377 4.340 0.000 0.000 0.216 165 R C -0.015 175.874 176.300 -0.685 0.000 1.080 165 R CA 0.565 56.162 56.100 -0.839 0.000 0.996 165 R CB -0.473 29.014 30.300 -1.356 0.000 0.902 165 R HN 0.366 nan 8.270 nan 0.000 0.449 166 D N 0.422 120.473 120.400 -0.581 0.000 2.316 166 D HA 0.199 4.839 4.640 0.000 0.000 0.245 166 D C 0.782 176.924 176.300 -0.263 0.000 1.171 166 D CA -0.022 53.829 54.000 -0.249 0.000 0.856 166 D CB 1.537 42.334 40.800 -0.006 0.000 1.090 166 D HN 0.075 nan 8.370 nan 0.000 0.476 167 A N 3.874 126.476 122.820 -0.362 0.000 2.019 167 A HA -0.195 4.125 4.320 0.000 0.000 0.219 167 A C 1.091 178.372 177.584 -0.505 0.000 1.164 167 A CA 1.097 52.837 52.037 -0.495 0.000 0.644 167 A CB -0.610 17.988 19.000 -0.670 0.000 0.805 167 A HN 0.686 nan 8.150 nan 0.000 0.449 168 Y N 0.176 120.457 120.300 -0.031 0.000 2.470 168 Y HA 0.357 4.907 4.550 0.000 0.000 0.284 168 Y C 0.652 176.539 175.900 -0.023 0.000 1.188 168 Y CA -0.430 57.657 58.100 -0.021 0.000 1.269 168 Y CB -0.243 38.221 38.460 0.008 0.000 1.094 168 Y HN 0.084 nan 8.280 nan 0.000 0.518 169 S N -0.897 114.814 115.700 0.019 0.000 2.548 169 S HA 0.840 5.310 4.470 0.000 0.000 0.286 169 S C 0.235 174.805 174.600 -0.051 0.000 1.098 169 S CA -0.218 57.988 58.200 0.009 0.000 0.930 169 S CB 2.092 65.308 63.200 0.026 0.000 1.070 169 S HN 0.514 nan 8.310 nan 0.000 0.480 170 G N 0.298 109.076 108.800 -0.037 0.000 2.332 170 G HA2 0.490 4.450 3.960 0.000 0.000 0.265 170 G HA3 0.490 4.450 3.960 0.000 0.000 0.265 170 G C 0.278 175.152 174.900 -0.045 0.000 1.329 170 G CA 0.336 45.399 45.100 -0.062 0.000 0.949 170 G HN 1.812 nan 8.290 nan 0.000 0.476 171 G N -0.887 107.877 108.800 -0.060 0.000 4.933 171 G HA2 0.311 4.271 3.960 0.000 0.000 0.285 171 G HA3 0.311 4.271 3.960 0.000 0.000 0.285 171 G C 0.878 175.765 174.900 -0.022 0.000 1.596 171 G CA 1.869 46.943 45.100 -0.044 0.000 1.081 171 G HN 2.857 nan 8.290 nan 0.000 0.710 172 S N -1.424 114.277 115.700 0.001 0.000 2.625 172 S HA 0.745 5.215 4.470 0.000 0.000 0.271 172 S C -1.038 173.593 174.600 0.053 0.000 1.161 172 S CA 0.015 58.231 58.200 0.027 0.000 0.820 172 S CB 2.226 65.440 63.200 0.024 0.000 1.137 172 S HN 1.527 nan 8.310 nan 0.000 0.470 173 V N 1.590 121.560 119.914 0.093 0.000 2.513 173 V HA 0.527 4.647 4.120 0.000 0.000 0.299 173 V C -0.535 175.654 176.094 0.158 0.000 1.035 173 V CA -0.716 61.658 62.300 0.123 0.000 0.889 173 V CB 1.179 33.079 31.823 0.128 0.000 0.988 173 V HN 0.935 nan 8.190 nan 0.000 0.440 174 N N 3.812 122.611 118.700 0.164 0.000 2.407 174 N HA 0.650 5.390 4.740 0.000 0.000 0.277 174 N C -1.164 174.482 175.510 0.227 0.000 0.995 174 N CA -0.515 52.662 53.050 0.211 0.000 0.903 174 N CB 1.674 40.328 38.487 0.278 0.000 1.218 174 N HN 0.556 nan 8.380 nan 0.000 0.487 175 L N 2.604 123.899 121.223 0.120 0.000 2.334 175 L HA 0.561 4.901 4.340 0.000 0.000 0.275 175 L C -1.129 175.769 176.870 0.046 0.000 1.036 175 L CA -0.703 54.208 54.840 0.118 0.000 0.807 175 L CB 0.880 42.997 42.059 0.097 0.000 1.231 175 L HN 0.509 nan 8.230 nan 0.000 0.438 176 Y N 0.181 120.611 120.300 0.217 0.000 2.513 176 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 176 Y C -0.637 175.467 175.900 0.339 0.000 1.055 176 Y CA -0.701 57.581 58.100 0.304 0.000 1.020 176 Y CB 1.849 40.410 38.460 0.168 0.000 1.301 176 Y HN 0.471 nan 8.280 nan 0.000 0.453 177 H N 2.581 121.961 119.070 0.516 0.000 2.547 177 H HA 0.727 5.283 4.556 0.000 0.000 0.342 177 H C -1.759 173.828 175.328 0.432 0.000 1.048 177 H CA -0.911 55.372 56.048 0.392 0.000 1.204 177 H CB 1.355 31.354 29.762 0.394 0.000 1.493 177 H HN 0.488 nan 8.280 nan 0.000 0.511 178 V N 5.504 125.643 119.914 0.375 0.000 2.357 178 V HA 0.214 4.334 4.120 0.000 0.000 0.284 178 V C 0.386 176.578 176.094 0.163 0.000 1.018 178 V CA -0.511 61.953 62.300 0.274 0.000 0.841 178 V CB 1.215 33.240 31.823 0.337 0.000 0.991 178 V HN 0.899 nan 8.190 nan 0.000 0.437 179 T N 0.013 114.591 114.554 0.041 0.000 2.942 179 T HA 0.403 4.754 4.350 0.000 0.000 0.289 179 T C 0.860 175.494 174.700 -0.110 0.000 1.044 179 T CA -0.477 61.612 62.100 -0.018 0.000 1.023 179 T CB 2.002 70.745 68.868 -0.208 0.000 1.123 179 T HN 0.650 nan 8.240 nan 0.000 0.512 180 E N 0.336 120.073 120.200 -0.773 0.000 2.219 180 E HA -0.160 4.190 4.350 0.000 0.000 0.198 180 E C -0.035 176.511 176.600 -0.089 0.000 0.998 180 E CA 1.107 57.124 56.400 -0.638 0.000 0.818 180 E CB 0.058 29.183 29.700 -0.958 0.000 0.741 180 E HN 0.633 nan 8.360 nan 0.000 0.477 184 W N -0.411 120.867 121.300 -0.036 0.000 2.375 184 W HA 0.787 5.447 4.660 0.000 0.000 0.336 184 W C -1.357 175.224 176.519 0.103 0.000 1.160 184 W CA -1.219 56.178 57.345 0.086 0.000 1.266 184 W CB 0.800 30.360 29.460 0.167 0.000 1.195 184 W HN 0.293 nan 8.180 nan 0.000 0.599 185 I N 2.535 123.467 120.570 0.602 0.000 2.447 185 I HA 0.127 4.297 4.170 0.000 0.000 0.287 185 I C -0.621 175.778 176.117 0.470 0.000 1.023 185 I CA -0.974 60.576 61.300 0.417 0.000 1.083 185 I CB 1.317 39.420 38.000 0.171 0.000 1.245 185 I HN 0.307 nan 8.210 nan 0.000 0.434 186 Y N 5.556 125.986 120.300 0.216 0.000 2.425 186 Y HA 0.182 4.732 4.550 0.000 0.000 0.331 186 Y C 0.479 176.191 175.900 -0.313 0.000 1.157 186 Y CA 0.180 58.137 58.100 -0.238 0.000 1.372 186 Y CB 0.334 38.674 38.460 -0.200 0.000 1.253 186 Y HN 0.500 nan 8.280 nan 0.000 0.536 187 H N 4.731 123.446 119.070 -0.593 0.000 2.505 187 H HA 0.313 4.869 4.556 0.000 0.000 0.260 187 H C 0.732 175.702 175.328 -0.597 0.000 1.168 187 H CA 0.412 56.210 56.048 -0.417 0.000 0.945 187 H CB -0.024 29.669 29.762 -0.116 0.000 1.800 187 H HN 0.966 nan 8.280 nan 0.000 0.586 188 G N 1.622 109.625 108.800 -1.329 0.000 2.795 188 G HA2 -0.250 3.710 3.960 0.000 0.000 0.664 188 G HA3 -0.250 3.710 3.960 0.000 0.000 0.664 188 G C -0.560 173.857 174.900 -0.806 0.000 1.381 188 G CA -0.586 43.902 45.100 -1.021 0.000 0.853 188 G HN 0.451 nan 8.290 nan 0.000 0.545 189 N N 0.478 118.815 118.700 -0.605 0.000 2.479 189 N HA 0.346 5.086 4.740 0.000 0.000 0.261 189 N C -0.877 174.328 175.510 -0.508 0.000 0.979 189 N CA -0.525 52.320 53.050 -0.342 0.000 0.930 189 N CB 0.531 38.984 38.487 -0.058 0.000 1.172 189 N HN 0.586 nan 8.380 nan 0.000 0.499 190 H N 1.994 121.060 119.070 -0.007 0.000 2.623 190 H HA 0.096 4.652 4.556 0.000 0.000 0.299 190 H C -0.723 174.606 175.328 0.002 0.000 1.052 190 H CA -0.555 55.491 56.048 -0.004 0.000 1.231 190 H CB 0.872 30.628 29.762 -0.011 0.000 1.389 190 H HN 0.626 nan 8.280 nan 0.000 0.469 191 D N 2.668 123.111 120.400 0.071 0.000 2.472 191 D HA -0.055 4.585 4.640 0.000 0.000 0.248 191 D C 1.137 177.462 176.300 0.043 0.000 1.174 191 D CA -0.101 53.925 54.000 0.043 0.000 0.883 191 D CB 1.137 41.957 40.800 0.034 0.000 1.149 191 D HN 0.178 nan 8.370 nan 0.000 0.488 192 V N 4.449 124.367 119.914 0.008 0.000 2.392 192 V HA -0.160 3.960 4.120 0.000 0.000 0.249 192 V C 2.330 178.388 176.094 -0.060 0.000 1.059 192 V CA 2.109 64.392 62.300 -0.027 0.000 1.051 192 V CB -1.027 30.755 31.823 -0.068 0.000 0.658 192 V HN 0.847 nan 8.190 nan 0.000 0.455 193 G N 0.207 108.973 108.800 -0.057 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 1.377 176.283 174.900 0.010 0.000 1.267 193 G CA 1.216 46.281 45.100 -0.058 0.000 0.799 193 G HN 0.569 nan 8.290 nan 0.000 0.606 194 E N 0.000 120.259 120.200 0.098 0.000 2.085 194 E HA -0.126 4.224 4.350 0.000 0.000 0.194 194 E C 2.409 179.087 176.600 0.130 0.000 0.994 194 E CA 0.883 57.383 56.400 0.166 0.000 0.801 194 E CB -0.244 29.535 29.700 0.131 0.000 0.743 194 E HN 0.307 nan 8.360 nan 0.000 0.453 195 L N 0.532 121.800 121.223 0.075 0.000 2.079 195 L HA -0.167 4.173 4.340 0.000 0.000 0.210 195 L C 2.034 178.904 176.870 -0.000 0.000 1.081 195 L CA 1.559 56.429 54.840 0.049 0.000 0.752 195 L CB -0.496 41.586 42.059 0.039 0.000 0.896 195 L HN 0.094 nan 8.230 nan 0.000 0.433 196 F N -0.986 118.816 119.950 -0.247 0.000 2.075 196 F HA -0.250 4.277 4.527 0.000 0.000 0.297 196 F C 1.944 177.556 175.800 -0.314 0.000 1.113 196 F CA 1.982 59.705 58.000 -0.462 0.000 1.218 196 F CB -0.567 37.946 39.000 -0.812 0.000 0.984 196 F HN 0.125 nan 8.300 nan 0.000 0.472 197 W N 0.867 122.168 121.300 0.001 0.000 2.355 197 W HA -0.177 4.483 4.660 0.000 0.000 0.309 197 W C 2.671 179.127 176.519 -0.104 0.000 1.206 197 W CA 1.201 58.508 57.345 -0.063 0.000 1.284 197 W CB -0.507 28.980 29.460 0.045 0.000 1.145 197 W HN -0.061 nan 8.180 nan 0.000 0.502 198 K N 0.637 121.142 120.400 0.175 0.000 1.991 198 K HA -0.220 4.100 4.320 0.000 0.000 0.212 198 K C 1.754 178.378 176.600 0.039 0.000 1.049 198 K CA 2.140 58.485 56.287 0.096 0.000 0.932 198 K CB -0.630 31.923 32.500 0.089 0.000 0.717 198 K HN -0.010 nan 8.250 nan 0.000 0.441 199 V N 2.091 122.005 119.914 -0.000 0.000 2.332 199 V HA -0.266 3.854 4.120 0.000 0.000 0.248 199 V C 2.548 178.633 176.094 -0.014 0.000 1.055 199 V CA 2.056 64.367 62.300 0.018 0.000 1.038 199 V CB -0.560 31.278 31.823 0.026 0.000 0.651 199 V HN 0.445 nan 8.190 nan 0.000 0.450 200 K N 0.084 120.402 120.400 -0.136 0.000 1.991 200 K HA -0.288 4.032 4.320 0.000 0.000 0.212 200 K C 2.296 178.894 176.600 -0.003 0.000 1.049 200 K CA 2.313 58.541 56.287 -0.099 0.000 0.932 200 K CB -0.227 32.134 32.500 -0.231 0.000 0.717 200 K HN 0.603 nan 8.250 nan 0.000 0.441 201 E N 0.522 120.737 120.200 0.024 0.000 2.023 201 E HA -0.234 4.116 4.350 0.000 0.000 0.196 201 E C 1.823 178.430 176.600 0.012 0.000 1.003 201 E CA 1.719 58.136 56.400 0.028 0.000 0.809 201 E CB 0.014 29.736 29.700 0.037 0.000 0.755 201 E HN 0.372 nan 8.360 nan 0.000 0.449 202 E N -0.045 120.162 120.200 0.011 0.000 2.153 202 E HA -0.202 4.148 4.350 0.000 0.000 0.194 202 E C 2.003 178.596 176.600 -0.011 0.000 0.988 202 E CA 1.181 57.580 56.400 -0.003 0.000 0.811 202 E CB 0.024 29.721 29.700 -0.004 0.000 0.746 202 E HN 0.324 nan 8.360 nan 0.000 0.466 203 E N -1.141 119.059 120.200 0.001 0.000 2.216 203 E HA -0.013 4.337 4.350 0.000 0.000 0.192 203 E C 1.112 177.699 176.600 -0.021 0.000 0.973 203 E CA 0.652 57.048 56.400 -0.006 0.000 0.851 203 E CB 0.419 30.134 29.700 0.025 0.000 0.804 203 E HN 0.276 nan 8.360 nan 0.000 0.477 204 G N 1.050 109.840 108.800 -0.015 0.000 2.176 204 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 204 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 204 G C 0.425 175.304 174.900 -0.036 0.000 0.979 204 G CA 0.575 45.664 45.100 -0.017 0.000 0.641 204 G HN 0.473 nan 8.290 nan 0.000 0.530 205 S N -0.736 114.919 115.700 -0.076 0.000 2.652 205 S HA 0.654 5.124 4.470 0.000 0.000 0.267 205 S C 0.674 175.207 174.600 -0.113 0.000 1.201 205 S CA 0.304 58.387 58.200 -0.194 0.000 0.996 205 S CB 0.479 63.445 63.200 -0.390 0.000 1.054 205 S HN 1.268 nan 8.310 nan 0.000 0.561 206 F N -0.366 119.531 119.950 -0.088 0.000 3.074 206 F HA -0.179 4.348 4.527 0.000 0.000 0.287 206 F C 1.162 176.956 175.800 -0.010 0.000 0.932 206 F CA 0.514 58.468 58.000 -0.077 0.000 0.995 206 F CB -2.637 36.185 39.000 -0.297 0.000 0.966 206 F HN 0.796 nan 8.300 nan 0.000 0.721 207 N N 0.897 119.658 118.700 0.102 0.000 2.223 207 N HA -0.192 4.548 4.740 0.000 0.000 0.185 207 N C 1.651 177.239 175.510 0.130 0.000 1.016 207 N CA 1.658 54.765 53.050 0.095 0.000 0.863 207 N CB -0.163 38.350 38.487 0.045 0.000 0.983 207 N HN 0.462 nan 8.380 nan 0.000 0.429 208 N N -0.574 118.218 118.700 0.153 0.000 2.364 208 N HA -0.069 4.671 4.740 0.000 0.000 0.183 208 N C -0.706 174.918 175.510 0.191 0.000 1.022 208 N CA 0.368 53.512 53.050 0.156 0.000 0.883 208 N CB 0.141 38.724 38.487 0.160 0.000 0.965 208 N HN -0.022 nan 8.380 nan 0.000 0.438 209 V N 1.931 122.000 119.914 0.258 0.000 2.498 209 V HA 0.204 4.324 4.120 0.000 0.000 0.279 209 V C 0.453 176.719 176.094 0.287 0.000 1.048 209 V CA -0.614 61.858 62.300 0.287 0.000 0.967 209 V CB 1.225 33.278 31.823 0.384 0.000 0.988 209 V HN 0.091 nan 8.190 nan 0.000 0.473 210 I N 4.685 125.405 120.570 0.251 0.000 2.379 210 I HA 0.429 4.599 4.170 0.000 0.000 0.290 210 I C 0.999 177.275 176.117 0.264 0.000 1.063 210 I CA 0.568 61.991 61.300 0.204 0.000 1.351 210 I CB 0.654 38.731 38.000 0.129 0.000 1.410 210 I HN 0.768 nan 8.210 nan 0.000 0.505 211 G N 0.000 108.918 108.800 0.197 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 45.101 45.100 0.001 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925