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 1gz6_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGGGLG RAYALAFAER GALVVVNDLG GXXXXXXXXS DATA SEQUENCE SAADKVVEEI RRRGGKAVAN YDSVEAGEKL VKTALDTFGR IDVVVNNAGI DATA SEQUENCE LRDRSFSRIS DEDWDIIQRV HLRGSFQVTR AAWDHXKKQN YGRIIXTASA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANTLVIEG RKNNIHCNTI APNXXXXXXX DATA SEQUENCE XXXXXXXXEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRKRNQ PXTPEAVRDN WVKICDFSNA SKPKSIQEST GGIIEVLHKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.567 174.600 -0.054 0.000 1.055 3 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 3 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 4 P HA 0.296 nan 4.420 nan 0.000 0.268 4 P C -0.979 176.283 177.300 -0.064 0.000 1.205 4 P CA -0.572 62.500 63.100 -0.048 0.000 0.771 4 P CB 0.262 31.953 31.700 -0.016 0.000 0.858 5 L N 4.045 125.209 121.223 -0.099 0.000 2.456 5 L HA 0.154 4.494 4.340 0.000 0.000 0.277 5 L C 1.115 177.988 176.870 0.006 0.000 1.124 5 L CA 0.674 55.401 54.840 -0.189 0.000 0.880 5 L CB -0.841 41.116 42.059 -0.170 0.000 1.192 5 L HN 0.341 nan 8.230 nan 0.000 0.463 6 R N 3.443 123.936 120.500 -0.012 0.000 2.832 6 R HA 0.440 4.780 4.340 0.000 0.000 0.271 6 R C -0.360 175.816 176.300 -0.207 0.000 0.996 6 R CA -0.504 55.628 56.100 0.054 0.000 0.977 6 R CB 1.178 31.508 30.300 0.050 0.000 1.168 6 R HN 0.306 nan 8.270 nan 0.000 0.482 7 F N -0.361 119.673 119.950 0.140 0.000 2.791 7 F HA 0.195 4.722 4.527 0.000 0.000 0.316 7 F C 0.069 175.854 175.800 -0.025 0.000 1.134 7 F CA -0.653 57.389 58.000 0.068 0.000 1.222 7 F CB 0.565 39.652 39.000 0.146 0.000 1.034 7 F HN 0.207 nan 8.300 nan 0.000 0.516 8 D N 1.118 121.568 120.400 0.083 0.000 2.586 8 D HA 0.147 4.787 4.640 0.000 0.000 0.234 8 D C 1.465 177.735 176.300 -0.050 0.000 1.132 8 D CA 1.928 55.935 54.000 0.012 0.000 0.860 8 D CB 0.892 41.690 40.800 -0.004 0.000 1.159 8 D HN 0.590 nan 8.370 nan 0.000 0.490 9 G N 2.716 111.468 108.800 -0.080 0.000 2.234 9 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 9 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 9 G C 0.410 175.223 174.900 -0.145 0.000 0.987 9 G CA -0.134 44.895 45.100 -0.118 0.000 0.625 9 G HN 0.460 nan 8.290 nan 0.000 0.532 10 R N 0.407 120.837 120.500 -0.116 0.000 2.265 10 R HA 0.511 4.851 4.340 0.000 0.000 0.314 10 R C 0.109 176.309 176.300 -0.167 0.000 1.053 10 R CA -0.459 55.573 56.100 -0.113 0.000 0.931 10 R CB 1.466 31.763 30.300 -0.005 0.000 1.024 10 R HN 0.157 nan 8.270 nan 0.000 0.457 11 V N 4.091 123.903 119.914 -0.169 0.000 2.432 11 V HA 0.218 4.338 4.120 0.000 0.000 0.275 11 V C 0.250 176.235 176.094 -0.182 0.000 1.043 11 V CA -0.551 61.626 62.300 -0.204 0.000 0.925 11 V CB 1.583 33.349 31.823 -0.096 0.000 0.985 11 V HN 0.366 nan 8.190 nan 0.000 0.466 12 V N 6.535 126.299 119.914 -0.249 0.000 2.407 12 V HA 0.399 4.519 4.120 0.000 0.000 0.291 12 V C -0.376 175.603 176.094 -0.191 0.000 1.018 12 V CA -0.577 61.523 62.300 -0.333 0.000 0.842 12 V CB 1.608 32.986 31.823 -0.740 0.000 0.996 12 V HN 0.691 nan 8.190 nan 0.000 0.426 13 L N 7.188 128.338 121.223 -0.121 0.000 2.275 13 L HA 0.720 5.060 4.340 0.000 0.000 0.288 13 L C -0.502 176.355 176.870 -0.022 0.000 1.046 13 L CA 0.276 55.088 54.840 -0.046 0.000 0.805 13 L CB 1.514 43.559 42.059 -0.023 0.000 1.193 13 L HN 0.430 nan 8.230 nan 0.000 0.426 14 V N 3.961 123.890 119.914 0.024 0.000 2.487 14 V HA 0.522 4.642 4.120 0.000 0.000 0.298 14 V C 0.150 176.288 176.094 0.073 0.000 1.028 14 V CA -0.353 62.002 62.300 0.092 0.000 0.860 14 V CB 1.895 33.817 31.823 0.166 0.000 0.991 14 V HN 0.905 nan 8.190 nan 0.000 0.427 15 T N 0.666 115.268 114.554 0.079 0.000 2.907 15 T HA 0.589 4.939 4.350 0.000 0.000 0.284 15 T C 0.958 175.691 174.700 0.055 0.000 1.004 15 T CA 0.271 62.401 62.100 0.051 0.000 1.063 15 T CB 1.456 70.347 68.868 0.038 0.000 0.992 15 T HN 1.945 nan 8.240 nan 0.000 0.483 16 G N 1.095 109.914 108.800 0.032 0.000 2.305 16 G HA2 -0.065 3.895 3.960 0.000 0.000 0.287 16 G HA3 -0.065 3.895 3.960 0.000 0.000 0.287 16 G C 0.661 175.574 174.900 0.021 0.000 1.036 16 G CA 0.022 45.136 45.100 0.024 0.000 0.887 16 G HN 1.587 nan 8.290 nan 0.000 0.505 17 A N -0.316 122.521 122.820 0.027 0.000 2.327 17 A HA 0.594 4.914 4.320 0.000 0.000 0.228 17 A C 2.224 179.812 177.584 0.006 0.000 1.275 17 A CA 1.458 53.505 52.037 0.016 0.000 0.875 17 A CB -0.175 18.853 19.000 0.046 0.000 0.925 17 A HN 1.419 nan 8.150 nan 0.000 0.493 18 G N -0.594 108.212 108.800 0.011 0.000 2.484 18 G HA2 0.365 4.325 3.960 0.000 0.000 0.218 18 G HA3 0.365 4.325 3.960 0.000 0.000 0.218 18 G C 0.702 175.600 174.900 -0.004 0.000 1.130 18 G CA 0.891 45.999 45.100 0.014 0.000 0.784 18 G HN 0.951 nan 8.290 nan 0.000 0.543 19 G N -3.005 105.781 108.800 -0.022 0.000 2.663 19 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 19 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 19 G C 0.536 175.394 174.900 -0.070 0.000 1.372 19 G CA 0.261 45.338 45.100 -0.038 0.000 0.781 19 G HN 1.184 nan 8.290 nan 0.000 0.491 20 G N -0.650 108.105 108.800 -0.075 0.000 2.652 20 G HA2 -0.289 3.671 3.960 0.000 0.000 0.318 20 G HA3 -0.289 3.671 3.960 0.000 0.000 0.318 20 G C 1.447 176.232 174.900 -0.191 0.000 1.295 20 G CA 1.016 46.056 45.100 -0.101 0.000 0.999 20 G HN 1.269 nan 8.290 nan 0.000 0.548 21 L N 1.321 122.400 121.223 -0.240 0.000 1.989 21 L HA 0.009 4.349 4.340 0.000 0.000 0.211 21 L C 3.397 179.713 176.870 -0.922 0.000 1.071 21 L CA 2.129 56.650 54.840 -0.532 0.000 0.749 21 L CB -1.118 40.737 42.059 -0.341 0.000 0.890 21 L HN 0.772 nan 8.230 nan 0.000 0.431 22 G N -0.070 108.442 108.800 -0.480 0.000 2.545 22 G HA2 -0.359 3.601 3.960 0.000 0.000 0.217 22 G HA3 -0.359 3.601 3.960 0.000 0.000 0.217 22 G C 1.652 176.441 174.900 -0.184 0.000 1.218 22 G CA 1.136 46.077 45.100 -0.264 0.000 0.787 22 G HN 0.339 nan 8.290 nan 0.000 0.571 23 R N 0.819 121.239 120.500 -0.133 0.000 2.103 23 R HA -0.066 4.275 4.340 0.000 0.000 0.242 23 R C 2.751 179.003 176.300 -0.081 0.000 1.142 23 R CA 1.879 57.938 56.100 -0.069 0.000 0.960 23 R CB -0.571 29.695 30.300 -0.057 0.000 0.858 23 R HN 0.294 nan 8.270 nan 0.000 0.439 24 A N 0.152 122.866 122.820 -0.177 0.000 1.972 24 A HA -0.163 4.157 4.320 0.000 0.000 0.219 24 A C 1.774 179.338 177.584 -0.034 0.000 1.169 24 A CA 1.214 53.168 52.037 -0.138 0.000 0.635 24 A CB -0.615 18.267 19.000 -0.196 0.000 0.810 24 A HN 0.505 nan 8.150 nan 0.000 0.446 25 Y N -0.359 119.929 120.300 -0.020 0.000 2.220 25 Y HA 0.097 4.648 4.550 0.000 0.000 0.291 25 Y C 2.909 178.855 175.900 0.076 0.000 1.129 25 Y CA -0.034 58.043 58.100 -0.039 0.000 1.161 25 Y CB -1.328 37.172 38.460 0.067 0.000 0.997 25 Y HN 0.300 nan 8.280 nan 0.000 0.522 26 A N 0.479 123.445 122.820 0.242 0.000 1.883 26 A HA -0.166 4.154 4.320 0.000 0.000 0.217 26 A C 2.334 180.000 177.584 0.137 0.000 1.186 26 A CA 1.807 53.959 52.037 0.192 0.000 0.624 26 A CB -1.168 17.895 19.000 0.105 0.000 0.822 26 A HN 0.452 nan 8.150 nan 0.000 0.444 27 L N -1.111 120.157 121.223 0.075 0.000 2.093 27 L HA -0.139 4.201 4.340 0.000 0.000 0.208 27 L C 3.094 179.985 176.870 0.034 0.000 1.085 27 L CA 0.917 55.784 54.840 0.044 0.000 0.755 27 L CB -0.542 41.525 42.059 0.014 0.000 0.904 27 L HN 0.453 nan 8.230 nan 0.000 0.435 28 A N -0.108 122.713 122.820 0.001 0.000 1.873 28 A HA -0.187 4.133 4.320 0.000 0.000 0.215 28 A C 2.012 179.545 177.584 -0.086 0.000 1.186 28 A CA 1.331 53.326 52.037 -0.070 0.000 0.616 28 A CB -0.660 18.246 19.000 -0.158 0.000 0.823 28 A HN 0.222 nan 8.150 nan 0.000 0.442 29 F N 0.203 120.093 119.950 -0.099 0.000 2.031 29 F HA -0.083 4.444 4.527 0.000 0.000 0.295 29 F C 2.914 178.652 175.800 -0.103 0.000 1.133 29 F CA 1.017 58.880 58.000 -0.229 0.000 1.188 29 F CB -1.043 37.795 39.000 -0.270 0.000 0.974 29 F HN 0.246 nan 8.300 nan 0.000 0.473 30 A N -0.518 122.400 122.820 0.165 0.000 1.958 30 A HA -0.286 4.034 4.320 0.000 0.000 0.221 30 A C 2.180 179.815 177.584 0.084 0.000 1.178 30 A CA 2.021 54.111 52.037 0.089 0.000 0.642 30 A CB -1.001 18.038 19.000 0.065 0.000 0.816 30 A HN 0.486 nan 8.150 nan 0.000 0.453 31 E N -0.468 119.780 120.200 0.081 0.000 2.409 31 E HA -0.110 4.240 4.350 0.000 0.000 0.198 31 E C 1.085 177.744 176.600 0.098 0.000 1.024 31 E CA 0.519 56.961 56.400 0.070 0.000 0.861 31 E CB -0.005 29.725 29.700 0.050 0.000 0.788 31 E HN 0.600 nan 8.360 nan 0.000 0.521 32 R N -1.337 119.256 120.500 0.154 0.000 2.586 32 R HA 0.156 4.497 4.340 0.000 0.000 0.336 32 R C 0.698 177.147 176.300 0.249 0.000 1.060 32 R CA 0.450 56.688 56.100 0.230 0.000 1.079 32 R CB 0.945 31.470 30.300 0.375 0.000 1.317 32 R HN 0.188 nan 8.270 nan 0.000 0.568 33 G N 0.226 109.118 108.800 0.153 0.000 2.175 33 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 33 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 33 G C 0.249 175.193 174.900 0.072 0.000 0.982 33 G CA -0.026 45.134 45.100 0.101 0.000 0.641 33 G HN 0.482 nan 8.290 nan 0.000 0.527 34 A N 0.323 123.204 122.820 0.101 0.000 2.425 34 A HA 0.662 4.982 4.320 0.000 0.000 0.249 34 A C 0.687 178.182 177.584 -0.150 0.000 1.084 34 A CA -0.019 52.012 52.037 -0.010 0.000 0.781 34 A CB 0.284 19.254 19.000 -0.049 0.000 1.019 34 A HN 0.883 nan 8.150 nan 0.000 0.490 35 L N 3.533 124.563 121.223 -0.322 0.000 2.302 35 L HA 0.257 4.597 4.340 0.000 0.000 0.285 35 L C -0.671 175.930 176.870 -0.448 0.000 1.090 35 L CA -0.515 53.944 54.840 -0.636 0.000 0.866 35 L CB 0.343 41.634 42.059 -1.280 0.000 1.244 35 L HN 0.396 nan 8.230 nan 0.000 0.435 36 V N 4.142 123.954 119.914 -0.170 0.000 2.432 36 V HA 0.208 4.328 4.120 0.000 0.000 0.275 36 V C 0.402 176.566 176.094 0.118 0.000 1.043 36 V CA -0.577 61.704 62.300 -0.032 0.000 0.925 36 V CB 1.968 33.792 31.823 0.001 0.000 0.985 36 V HN 0.365 nan 8.190 nan 0.000 0.466 37 V N 6.225 126.196 119.914 0.096 0.000 2.304 37 V HA 0.228 4.348 4.120 0.000 0.000 0.269 37 V C 0.125 176.232 176.094 0.022 0.000 1.036 37 V CA -0.396 61.955 62.300 0.084 0.000 0.840 37 V CB 1.459 33.318 31.823 0.059 0.000 1.036 37 V HN 0.653 nan 8.190 nan 0.000 0.466 38 V N 6.292 126.212 119.914 0.010 0.000 2.408 38 V HA 0.288 4.408 4.120 0.000 0.000 0.267 38 V C 0.424 176.497 176.094 -0.036 0.000 1.047 38 V CA -0.232 62.071 62.300 0.005 0.000 0.937 38 V CB 1.093 32.926 31.823 0.017 0.000 0.999 38 V HN 0.914 nan 8.190 nan 0.000 0.472 39 N N 4.184 122.874 118.700 -0.016 0.000 2.319 39 N HA 0.408 5.148 4.740 0.000 0.000 0.305 39 N C -1.765 173.751 175.510 0.009 0.000 1.103 39 N CA -0.392 52.640 53.050 -0.029 0.000 0.815 39 N CB 2.603 41.074 38.487 -0.026 0.000 1.288 39 N HN 0.725 nan 8.380 nan 0.000 0.493 40 D N 2.909 123.326 120.400 0.029 0.000 2.746 40 D HA 0.032 4.672 4.640 0.000 0.000 0.211 40 D C 0.392 176.744 176.300 0.086 0.000 1.242 40 D CA -0.498 53.534 54.000 0.053 0.000 0.790 40 D CB 1.388 42.221 40.800 0.056 0.000 1.744 40 D HN 0.390 nan 8.370 nan 0.000 0.520 41 L N 3.275 124.534 121.223 0.060 0.000 2.362 41 L HA 0.205 4.545 4.340 0.000 0.000 0.219 41 L C 1.364 178.272 176.870 0.062 0.000 1.134 41 L CA 2.183 57.061 54.840 0.064 0.000 0.807 41 L CB -0.673 41.406 42.059 0.034 0.000 0.927 41 L HN 0.843 nan 8.230 nan 0.000 0.447 42 G N -0.335 108.499 108.800 0.056 0.000 2.367 42 G HA2 0.004 3.964 3.960 0.000 0.000 0.295 42 G HA3 0.004 3.964 3.960 0.000 0.000 0.295 42 G C 0.373 175.283 174.900 0.018 0.000 1.019 42 G CA 0.349 45.471 45.100 0.037 0.000 1.224 42 G HN 0.922 nan 8.290 nan 0.000 0.510 53 S N 1.230 116.895 115.700 -0.059 0.000 2.436 53 S HA 0.251 4.721 4.470 0.000 0.000 0.228 53 S C 1.976 176.599 174.600 0.038 0.000 1.014 53 S CA 1.442 59.638 58.200 -0.008 0.000 0.950 53 S CB -0.408 62.781 63.200 -0.018 0.000 0.784 53 S HN 0.786 nan 8.310 nan 0.000 0.504 54 A N 1.823 124.670 122.820 0.046 0.000 1.859 54 A HA 0.083 4.403 4.320 0.000 0.000 0.217 54 A C 2.530 180.159 177.584 0.076 0.000 1.198 54 A CA 2.121 54.189 52.037 0.052 0.000 0.629 54 A CB -1.631 17.399 19.000 0.050 0.000 0.830 54 A HN 0.814 nan 8.150 nan 0.000 0.446 55 A N -0.440 122.457 122.820 0.129 0.000 1.855 55 A HA -0.181 4.139 4.320 0.000 0.000 0.215 55 A C 1.818 179.475 177.584 0.123 0.000 1.191 55 A CA 1.844 53.955 52.037 0.124 0.000 0.613 55 A CB -0.794 18.293 19.000 0.144 0.000 0.829 55 A HN 0.486 nan 8.150 nan 0.000 0.442 56 D N -0.125 120.388 120.400 0.189 0.000 2.170 56 D HA -0.195 4.446 4.640 0.000 0.000 0.193 56 D C 1.864 178.211 176.300 0.078 0.000 1.004 56 D CA 1.679 55.764 54.000 0.142 0.000 0.860 56 D CB -0.272 40.607 40.800 0.131 0.000 0.931 56 D HN 0.510 nan 8.370 nan 0.000 0.448 57 K N 0.153 120.589 120.400 0.060 0.000 2.097 57 K HA -0.086 4.234 4.320 0.000 0.000 0.206 57 K C 2.190 178.811 176.600 0.035 0.000 1.049 57 K CA 0.565 56.875 56.287 0.038 0.000 0.933 57 K CB 0.047 32.563 32.500 0.027 0.000 0.717 57 K HN 0.022 nan 8.250 nan 0.000 0.442 58 V N 0.587 120.524 119.914 0.038 0.000 2.379 58 V HA -0.186 3.934 4.120 0.000 0.000 0.245 58 V C 2.207 178.324 176.094 0.038 0.000 1.044 58 V CA 1.192 63.511 62.300 0.032 0.000 1.036 58 V CB -0.159 31.682 31.823 0.029 0.000 0.664 58 V HN 0.064 nan 8.190 nan 0.000 0.453 59 V N -0.085 119.856 119.914 0.045 0.000 2.252 59 V HA -0.316 3.804 4.120 0.000 0.000 0.249 59 V C 2.582 178.702 176.094 0.044 0.000 1.056 59 V CA 2.320 64.648 62.300 0.047 0.000 1.022 59 V CB -0.654 31.198 31.823 0.049 0.000 0.641 59 V HN 0.511 nan 8.190 nan 0.000 0.445 60 E N -0.172 120.053 120.200 0.041 0.000 2.070 60 E HA -0.225 4.125 4.350 0.000 0.000 0.197 60 E C 2.329 178.946 176.600 0.030 0.000 1.004 60 E CA 1.413 57.834 56.400 0.035 0.000 0.805 60 E CB -0.341 29.378 29.700 0.031 0.000 0.744 60 E HN 0.484 nan 8.360 nan 0.000 0.451 61 E N -0.087 120.129 120.200 0.027 0.000 2.085 61 E HA -0.185 4.165 4.350 0.000 0.000 0.194 61 E C 2.227 178.843 176.600 0.026 0.000 0.994 61 E CA 0.898 57.312 56.400 0.022 0.000 0.801 61 E CB -0.208 29.503 29.700 0.018 0.000 0.743 61 E HN 0.355 nan 8.360 nan 0.000 0.453 62 I N 0.286 120.876 120.570 0.033 0.000 2.163 62 I HA -0.274 3.896 4.170 0.000 0.000 0.240 62 I C 2.652 178.791 176.117 0.037 0.000 1.081 62 I CA 1.050 62.372 61.300 0.037 0.000 1.353 62 I CB -0.227 37.800 38.000 0.046 0.000 1.054 62 I HN -0.001 nan 8.210 nan 0.000 0.407 63 R N 0.295 120.818 120.500 0.039 0.000 2.083 63 R HA -0.209 4.131 4.340 0.000 0.000 0.237 63 R C 2.457 178.775 176.300 0.030 0.000 1.137 63 R CA 1.555 57.678 56.100 0.037 0.000 0.951 63 R CB -0.458 29.866 30.300 0.039 0.000 0.851 63 R HN 0.300 nan 8.270 nan 0.000 0.434 64 R N 0.726 121.242 120.500 0.027 0.000 2.105 64 R HA -0.137 4.203 4.340 0.000 0.000 0.239 64 R C 1.842 178.155 176.300 0.021 0.000 1.135 64 R CA 1.463 57.576 56.100 0.022 0.000 0.967 64 R CB -0.004 30.307 30.300 0.019 0.000 0.861 64 R HN -0.059 nan 8.270 nan 0.000 0.442 65 R N -0.760 119.754 120.500 0.023 0.000 2.316 65 R HA 0.055 4.395 4.340 0.000 0.000 0.202 65 R C 0.674 176.988 176.300 0.024 0.000 1.029 65 R CA 0.959 57.073 56.100 0.023 0.000 1.018 65 R CB 0.156 30.470 30.300 0.024 0.000 0.888 65 R HN 0.562 nan 8.270 nan 0.000 0.471 66 G N -1.676 107.139 108.800 0.026 0.000 2.140 66 G HA2 -0.158 3.802 3.960 0.000 0.000 0.211 66 G HA3 -0.158 3.802 3.960 0.000 0.000 0.211 66 G C 0.193 175.110 174.900 0.029 0.000 1.013 66 G CA -0.189 44.927 45.100 0.026 0.000 0.705 66 G HN 0.609 nan 8.290 nan 0.000 0.508 67 G N -0.901 107.918 108.800 0.032 0.000 2.685 67 G HA2 0.723 4.684 3.960 0.000 0.000 0.298 67 G HA3 0.723 4.684 3.960 0.000 0.000 0.298 67 G C -0.548 174.374 174.900 0.037 0.000 1.277 67 G CA -0.918 44.202 45.100 0.033 0.000 0.986 67 G HN 0.335 nan 8.290 nan 0.000 0.487 68 K N -0.449 119.968 120.400 0.028 0.000 2.221 68 K HA 0.750 5.070 4.320 0.000 0.000 0.258 68 K C -0.527 176.122 176.600 0.082 0.000 0.944 68 K CA -0.423 55.897 56.287 0.056 0.000 0.823 68 K CB 2.239 34.758 32.500 0.032 0.000 1.113 68 K HN 0.764 nan 8.250 nan 0.000 0.431 69 A N 1.082 124.000 122.820 0.163 0.000 2.586 69 A HA 0.652 4.972 4.320 0.000 0.000 0.291 69 A C -1.453 176.234 177.584 0.171 0.000 1.062 69 A CA -0.765 51.388 52.037 0.192 0.000 0.666 69 A CB 1.159 20.218 19.000 0.099 0.000 1.281 69 A HN 0.541 nan 8.150 nan 0.000 0.421 70 V N -2.661 117.327 119.914 0.123 0.000 3.159 70 V HA 1.024 5.144 4.120 0.000 0.000 0.308 70 V C -0.032 176.027 176.094 -0.059 0.000 1.190 70 V CA -0.327 61.967 62.300 -0.009 0.000 1.037 70 V CB 1.226 32.968 31.823 -0.134 0.000 1.060 70 V HN 2.494 nan 8.190 nan 0.000 0.437 71 A N 1.785 124.515 122.820 -0.150 0.000 2.311 71 A HA 0.855 5.175 4.320 0.000 0.000 0.334 71 A C -0.451 176.822 177.584 -0.518 0.000 1.139 71 A CA -0.714 51.150 52.037 -0.289 0.000 0.830 71 A CB 1.294 20.123 19.000 -0.285 0.000 1.234 71 A HN 1.155 nan 8.150 nan 0.000 0.483 72 N N 0.181 118.551 118.700 -0.550 0.000 2.310 72 N HA 0.332 5.072 4.740 0.000 0.000 0.292 72 N C -1.533 173.706 175.510 -0.452 0.000 1.049 72 N CA -0.236 52.508 53.050 -0.510 0.000 0.849 72 N CB 1.285 39.638 38.487 -0.223 0.000 1.532 72 N HN 0.489 nan 8.380 nan 0.000 0.479 73 Y N 0.219 120.515 120.300 -0.007 0.000 2.507 73 Y HA 0.328 4.878 4.550 0.000 0.000 0.254 73 Y C 0.276 176.173 175.900 -0.005 0.000 1.171 73 Y CA -0.604 57.493 58.100 -0.005 0.000 1.238 73 Y CB 0.223 38.679 38.460 -0.006 0.000 1.148 73 Y HN 0.300 nan 8.280 nan 0.000 0.525 74 D N 0.025 120.471 120.400 0.078 0.000 2.354 74 D HA 0.070 4.710 4.640 0.000 0.000 0.247 74 D C 0.139 176.460 176.300 0.034 0.000 1.138 74 D CA -0.044 53.988 54.000 0.052 0.000 0.958 74 D CB 1.483 42.296 40.800 0.023 0.000 1.144 74 D HN 0.033 nan 8.370 nan 0.000 0.458 75 S N -0.253 115.463 115.700 0.027 0.000 2.565 75 S HA 0.091 4.561 4.470 0.000 0.000 0.274 75 S C 1.504 176.108 174.600 0.007 0.000 1.309 75 S CA -0.857 57.353 58.200 0.017 0.000 1.043 75 S CB 0.939 64.149 63.200 0.017 0.000 0.939 75 S HN 0.299 nan 8.310 nan 0.000 0.504 76 V N 2.433 122.347 119.914 0.000 0.000 2.828 76 V HA -0.058 4.062 4.120 0.000 0.000 0.260 76 V C 2.118 178.212 176.094 -0.000 0.000 1.101 76 V CA 1.627 63.925 62.300 -0.003 0.000 1.123 76 V CB -0.998 30.821 31.823 -0.006 0.000 0.704 76 V HN 0.841 nan 8.190 nan 0.000 0.493 77 E N 1.565 121.770 120.200 0.007 0.000 2.153 77 E HA -0.036 4.314 4.350 0.000 0.000 0.194 77 E C 1.843 178.448 176.600 0.009 0.000 0.988 77 E CA 1.485 57.895 56.400 0.017 0.000 0.811 77 E CB -0.170 29.544 29.700 0.023 0.000 0.746 77 E HN 0.760 nan 8.360 nan 0.000 0.466 78 A N 0.620 123.442 122.820 0.004 0.000 2.797 78 A HA 0.346 4.666 4.320 0.000 0.000 0.287 78 A C 1.734 179.310 177.584 -0.013 0.000 1.369 78 A CA 0.528 52.564 52.037 -0.001 0.000 0.968 78 A CB -0.525 18.479 19.000 0.007 0.000 1.069 78 A HN 0.207 nan 8.150 nan 0.000 0.571 79 G N 0.564 109.348 108.800 -0.026 0.000 2.606 79 G HA2 -0.394 3.566 3.960 0.000 0.000 0.221 79 G HA3 -0.394 3.566 3.960 0.000 0.000 0.221 79 G C 1.329 176.208 174.900 -0.035 0.000 1.152 79 G CA 1.538 46.614 45.100 -0.040 0.000 0.765 79 G HN 0.586 nan 8.290 nan 0.000 0.595 80 E N 0.687 120.866 120.200 -0.036 0.000 2.147 80 E HA -0.147 4.203 4.350 0.000 0.000 0.199 80 E C 2.487 179.079 176.600 -0.013 0.000 1.005 80 E CA 1.566 57.955 56.400 -0.019 0.000 0.810 80 E CB -0.178 29.514 29.700 -0.013 0.000 0.736 80 E HN 0.568 nan 8.360 nan 0.000 0.460 81 K N -0.653 119.737 120.400 -0.016 0.000 2.148 81 K HA -0.106 4.215 4.320 0.000 0.000 0.204 81 K C 1.970 178.549 176.600 -0.034 0.000 1.050 81 K CA 1.019 57.294 56.287 -0.021 0.000 0.942 81 K CB -0.090 32.402 32.500 -0.014 0.000 0.724 81 K HN 0.099 nan 8.250 nan 0.000 0.446 82 L N 0.410 121.614 121.223 -0.032 0.000 2.093 82 L HA -0.143 4.197 4.340 0.000 0.000 0.208 82 L C 2.157 179.002 176.870 -0.041 0.000 1.085 82 L CA 1.246 56.062 54.840 -0.040 0.000 0.755 82 L CB -0.452 41.590 42.059 -0.028 0.000 0.904 82 L HN -0.066 nan 8.230 nan 0.000 0.435 83 V N -0.692 119.204 119.914 -0.030 0.000 2.548 83 V HA -0.227 3.893 4.120 0.000 0.000 0.249 83 V C 2.542 178.599 176.094 -0.062 0.000 1.055 83 V CA 1.317 63.596 62.300 -0.036 0.000 1.065 83 V CB -0.474 31.345 31.823 -0.005 0.000 0.681 83 V HN 0.447 nan 8.190 nan 0.000 0.462 84 K N 0.124 120.494 120.400 -0.049 0.000 2.063 84 K HA -0.209 4.111 4.320 0.000 0.000 0.208 84 K C 2.130 178.679 176.600 -0.085 0.000 1.048 84 K CA 2.035 58.287 56.287 -0.058 0.000 0.928 84 K CB -0.274 32.204 32.500 -0.037 0.000 0.713 84 K HN 0.473 nan 8.250 nan 0.000 0.442 85 T N 0.547 115.047 114.554 -0.089 0.000 2.833 85 T HA -0.120 4.230 4.350 0.000 0.000 0.269 85 T C 1.764 176.379 174.700 -0.143 0.000 1.054 85 T CA 1.247 63.272 62.100 -0.125 0.000 1.135 85 T CB -0.197 68.593 68.868 -0.130 0.000 0.869 85 T HN 0.414 nan 8.240 nan 0.000 0.466 86 A N 1.004 123.774 122.820 -0.083 0.000 1.897 86 A HA 0.118 4.438 4.320 0.000 0.000 0.215 86 A C 2.274 179.832 177.584 -0.043 0.000 1.181 86 A CA 0.931 52.960 52.037 -0.013 0.000 0.620 86 A CB -0.653 18.357 19.000 0.015 0.000 0.821 86 A HN 0.446 nan 8.150 nan 0.000 0.443 87 L N -0.458 120.704 121.223 -0.102 0.000 2.005 87 L HA -0.154 4.186 4.340 0.000 0.000 0.207 87 L C 2.013 178.820 176.870 -0.105 0.000 1.072 87 L CA 1.428 56.195 54.840 -0.122 0.000 0.744 87 L CB -0.705 41.241 42.059 -0.187 0.000 0.895 87 L HN 0.275 nan 8.230 nan 0.000 0.433 88 D N -0.734 119.595 120.400 -0.118 0.000 2.218 88 D HA -0.132 4.509 4.640 0.000 0.000 0.204 88 D C 2.077 178.271 176.300 -0.176 0.000 0.976 88 D CA 1.420 55.349 54.000 -0.118 0.000 0.853 88 D CB -0.043 40.694 40.800 -0.105 0.000 0.939 88 D HN 0.290 nan 8.370 nan 0.000 0.481 89 T N -0.821 113.560 114.554 -0.287 0.000 3.010 89 T HA 0.047 4.397 4.350 0.000 0.000 0.252 89 T C 0.942 175.279 174.700 -0.606 0.000 1.047 89 T CA 0.412 62.189 62.100 -0.539 0.000 1.140 89 T CB 0.170 68.516 68.868 -0.872 0.000 0.885 89 T HN 0.053 nan 8.240 nan 0.000 0.464 90 F N -0.154 119.759 119.950 -0.062 0.000 2.798 90 F HA 0.467 4.994 4.527 0.000 0.000 0.328 90 F C 1.719 177.481 175.800 -0.064 0.000 1.098 90 F CA -0.542 57.423 58.000 -0.059 0.000 1.172 90 F CB 0.101 39.064 39.000 -0.062 0.000 1.072 90 F HN 0.214 nan 8.300 nan 0.000 0.555 91 G N 1.656 110.492 108.800 0.060 0.000 2.162 91 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 91 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 91 G C 0.347 175.238 174.900 -0.015 0.000 0.976 91 G CA 0.504 45.610 45.100 0.010 0.000 0.655 91 G HN 0.632 nan 8.290 nan 0.000 0.533 92 R N -2.282 118.212 120.500 -0.010 0.000 2.789 92 R HA 0.764 5.104 4.340 0.000 0.000 0.279 92 R C -1.936 174.337 176.300 -0.045 0.000 1.010 92 R CA -0.900 55.168 56.100 -0.054 0.000 0.855 92 R CB 0.578 30.861 30.300 -0.028 0.000 1.312 92 R HN 1.018 nan 8.270 nan 0.000 0.479 93 I N 0.785 121.323 120.570 -0.052 0.000 2.627 93 I HA 0.376 4.547 4.170 0.000 0.000 0.288 93 I C -1.162 174.955 176.117 0.000 0.000 1.202 93 I CA -0.382 60.898 61.300 -0.033 0.000 1.050 93 I CB 2.347 40.316 38.000 -0.051 0.000 1.264 93 I HN 0.818 nan 8.210 nan 0.000 0.429 94 D N 4.919 125.323 120.400 0.007 0.000 2.514 94 D HA 0.233 4.873 4.640 0.000 0.000 0.249 94 D C -0.257 176.069 176.300 0.043 0.000 1.036 94 D CA 0.923 54.984 54.000 0.102 0.000 0.911 94 D CB 1.181 42.068 40.800 0.146 0.000 1.145 94 D HN 0.236 nan 8.370 nan 0.000 0.495 95 V N 1.914 121.802 119.914 -0.043 0.000 2.588 95 V HA 0.367 4.488 4.120 0.000 0.000 0.304 95 V C -0.278 175.759 176.094 -0.096 0.000 1.042 95 V CA -0.751 61.493 62.300 -0.094 0.000 0.877 95 V CB 2.743 34.437 31.823 -0.215 0.000 0.996 95 V HN -0.219 nan 8.190 nan 0.000 0.425 96 V N 5.282 125.170 119.914 -0.043 0.000 2.407 96 V HA 0.423 4.543 4.120 0.000 0.000 0.291 96 V C -0.365 175.737 176.094 0.013 0.000 1.018 96 V CA -0.517 61.776 62.300 -0.011 0.000 0.842 96 V CB 2.017 33.854 31.823 0.024 0.000 0.996 96 V HN 0.632 nan 8.190 nan 0.000 0.426 97 V N 5.339 125.270 119.914 0.028 0.000 2.311 97 V HA 0.366 4.486 4.120 0.000 0.000 0.275 97 V C 0.241 176.393 176.094 0.097 0.000 1.022 97 V CA -0.787 61.553 62.300 0.067 0.000 0.830 97 V CB 1.215 33.103 31.823 0.108 0.000 1.012 97 V HN 0.788 nan 8.190 nan 0.000 0.452 98 N N 4.110 122.863 118.700 0.088 0.000 2.402 98 N HA 0.112 4.852 4.740 0.000 0.000 0.252 98 N C 0.640 176.226 175.510 0.125 0.000 1.118 98 N CA 0.164 53.269 53.050 0.090 0.000 0.945 98 N CB 1.128 39.661 38.487 0.077 0.000 1.147 98 N HN 0.784 nan 8.380 nan 0.000 0.495 99 N N 1.428 120.208 118.700 0.135 0.000 2.297 99 N HA 0.070 4.810 4.740 0.000 0.000 0.208 99 N C -0.009 175.560 175.510 0.098 0.000 1.176 99 N CA -0.269 52.879 53.050 0.163 0.000 0.882 99 N CB 0.377 39.002 38.487 0.230 0.000 1.134 99 N HN 0.440 nan 8.380 nan 0.000 0.489 100 A N 0.074 122.922 122.820 0.047 0.000 2.587 100 A HA 0.493 4.813 4.320 0.000 0.000 0.235 100 A C 0.624 178.139 177.584 -0.114 0.000 1.044 100 A CA 0.885 52.912 52.037 -0.017 0.000 0.754 100 A CB -0.530 18.451 19.000 -0.032 0.000 0.968 100 A HN 0.457 nan 8.150 nan 0.000 0.509 101 G N 0.393 109.104 108.800 -0.148 0.000 2.579 101 G HA2 0.589 4.550 3.960 0.000 0.000 0.292 101 G HA3 0.589 4.550 3.960 0.000 0.000 0.292 101 G C -0.891 173.955 174.900 -0.090 0.000 1.484 101 G CA -0.092 44.785 45.100 -0.371 0.000 0.813 101 G HN 1.628 nan 8.290 nan 0.000 0.515 102 I N -2.168 118.406 120.570 0.007 0.000 3.174 102 I HA 0.885 5.055 4.170 0.000 0.000 0.313 102 I C -1.728 174.551 176.117 0.270 0.000 1.155 102 I CA -1.466 59.913 61.300 0.132 0.000 0.977 102 I CB 2.281 40.311 38.000 0.050 0.000 1.248 102 I HN 0.418 nan 8.210 nan 0.000 0.453 103 L N 2.836 124.124 121.223 0.108 0.000 2.365 103 L HA 0.659 4.999 4.340 0.000 0.000 0.273 103 L C -0.422 176.467 176.870 0.031 0.000 1.000 103 L CA -0.326 54.526 54.840 0.021 0.000 0.819 103 L CB 1.548 43.552 42.059 -0.091 0.000 1.284 103 L HN 0.578 nan 8.230 nan 0.000 0.418 104 R N 1.867 122.388 120.500 0.034 0.000 2.638 104 R HA 0.252 4.592 4.340 0.000 0.000 0.261 104 R C -1.235 175.094 176.300 0.047 0.000 1.515 104 R CA -0.788 55.340 56.100 0.046 0.000 1.623 104 R CB 0.366 30.707 30.300 0.067 0.000 1.347 104 R HN 0.525 nan 8.270 nan 0.000 0.705 105 D N 1.916 122.330 120.400 0.024 0.000 2.425 105 D HA 0.210 4.850 4.640 0.000 0.000 0.247 105 D C 0.428 176.770 176.300 0.069 0.000 1.147 105 D CA 0.546 54.570 54.000 0.041 0.000 0.879 105 D CB 1.028 41.841 40.800 0.021 0.000 1.179 105 D HN -0.015 nan 8.370 nan 0.000 0.456 106 R N 0.461 121.013 120.500 0.088 0.000 2.663 106 R HA 0.287 4.627 4.340 0.000 0.000 0.267 106 R C -0.664 175.687 176.300 0.084 0.000 1.038 106 R CA -0.762 55.392 56.100 0.090 0.000 0.886 106 R CB 1.208 31.551 30.300 0.072 0.000 1.249 106 R HN 0.492 nan 8.270 nan 0.000 0.463 107 S N 0.577 116.329 115.700 0.088 0.000 2.562 107 S HA 0.055 4.525 4.470 0.000 0.000 0.281 107 S C 1.253 175.884 174.600 0.050 0.000 1.333 107 S CA -0.542 57.665 58.200 0.011 0.000 1.052 107 S CB 0.355 63.616 63.200 0.102 0.000 0.884 107 S HN 0.557 nan 8.310 nan 0.000 0.506 108 F N 3.320 123.195 119.950 -0.125 0.000 2.063 108 F HA -0.273 4.254 4.527 0.000 0.000 0.296 108 F C 2.733 178.526 175.800 -0.013 0.000 1.093 108 F CA 2.378 60.348 58.000 -0.050 0.000 1.229 108 F CB -1.151 37.805 39.000 -0.074 0.000 0.971 108 F HN 0.710 nan 8.300 nan 0.000 0.491 109 S N -0.428 115.196 115.700 -0.126 0.000 2.419 109 S HA -0.149 4.321 4.470 0.000 0.000 0.235 109 S C 1.839 176.340 174.600 -0.165 0.000 1.019 109 S CA 0.919 58.997 58.200 -0.204 0.000 0.982 109 S CB -0.309 62.865 63.200 -0.044 0.000 0.789 109 S HN 0.324 nan 8.310 nan 0.000 0.490 110 R N 0.606 121.056 120.500 -0.083 0.000 2.356 110 R HA 0.295 4.636 4.340 0.000 0.000 0.234 110 R C -0.174 176.106 176.300 -0.033 0.000 0.929 110 R CA -0.019 56.056 56.100 -0.041 0.000 1.084 110 R CB -0.267 30.039 30.300 0.010 0.000 1.105 110 R HN 0.445 nan 8.270 nan 0.000 0.515 111 I N 2.745 123.271 120.570 -0.073 0.000 2.363 111 I HA -0.033 4.137 4.170 0.000 0.000 0.292 111 I C 0.915 177.023 176.117 -0.015 0.000 1.075 111 I CA -0.009 61.292 61.300 0.001 0.000 1.333 111 I CB 0.765 38.805 38.000 0.066 0.000 1.415 111 I HN 0.043 nan 8.210 nan 0.000 0.502 112 S N 3.439 119.156 115.700 0.028 0.000 2.608 112 S HA 0.117 4.587 4.470 0.000 0.000 0.261 112 S C 0.769 175.409 174.600 0.068 0.000 1.314 112 S CA -0.688 57.525 58.200 0.023 0.000 0.992 112 S CB 1.260 64.478 63.200 0.031 0.000 0.935 112 S HN 0.540 nan 8.310 nan 0.000 0.564 113 D N 0.578 121.005 120.400 0.045 0.000 2.149 113 D HA -0.087 4.553 4.640 0.000 0.000 0.198 113 D C 1.816 178.207 176.300 0.151 0.000 0.990 113 D CA 1.176 55.224 54.000 0.079 0.000 0.839 113 D CB -0.183 40.638 40.800 0.034 0.000 0.948 113 D HN 0.621 nan 8.370 nan 0.000 0.460 114 E N 0.646 120.910 120.200 0.107 0.000 2.072 114 E HA -0.123 4.228 4.350 0.000 0.000 0.191 114 E C 1.429 178.103 176.600 0.123 0.000 0.985 114 E CA 0.649 57.112 56.400 0.105 0.000 0.801 114 E CB -0.067 29.674 29.700 0.068 0.000 0.750 114 E HN 0.293 nan 8.360 nan 0.000 0.452 115 D N -0.285 120.191 120.400 0.126 0.000 2.182 115 D HA -0.189 4.452 4.640 0.000 0.000 0.201 115 D C 1.631 178.030 176.300 0.165 0.000 0.986 115 D CA 0.578 54.653 54.000 0.125 0.000 0.847 115 D CB -0.319 40.552 40.800 0.118 0.000 0.942 115 D HN 0.375 nan 8.370 nan 0.000 0.467 116 W N 1.818 123.144 121.300 0.043 0.000 2.452 116 W HA -0.118 4.542 4.660 0.000 0.000 0.313 116 W C 1.294 177.851 176.519 0.064 0.000 1.176 116 W CA 0.834 58.213 57.345 0.057 0.000 1.350 116 W CB -0.147 29.337 29.460 0.039 0.000 1.148 116 W HN -0.140 nan 8.180 nan 0.000 0.498 117 D N 0.929 121.500 120.400 0.285 0.000 2.123 117 D HA -0.232 4.408 4.640 0.000 0.000 0.196 117 D C 2.097 178.431 176.300 0.058 0.000 0.992 117 D CA 1.829 55.934 54.000 0.175 0.000 0.833 117 D CB -0.742 40.165 40.800 0.178 0.000 0.954 117 D HN 0.206 nan 8.370 nan 0.000 0.455 118 I N 0.378 120.983 120.570 0.058 0.000 2.286 118 I HA -0.223 3.947 4.170 0.000 0.000 0.248 118 I C 1.809 177.943 176.117 0.029 0.000 1.115 118 I CA 0.714 62.039 61.300 0.042 0.000 1.392 118 I CB 0.163 38.192 38.000 0.049 0.000 1.065 118 I HN -0.067 nan 8.210 nan 0.000 0.418 119 I N 0.601 121.176 120.570 0.009 0.000 2.226 119 I HA -0.257 3.913 4.170 0.000 0.000 0.245 119 I C 2.515 178.644 176.117 0.019 0.000 1.100 119 I CA 1.356 62.691 61.300 0.059 0.000 1.374 119 I CB -1.414 36.570 38.000 -0.028 0.000 1.057 119 I HN 0.368 nan 8.210 nan 0.000 0.413 120 Q N 0.340 120.055 119.800 -0.141 0.000 2.119 120 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 120 Q C 2.337 178.338 176.000 0.002 0.000 0.972 120 Q CA 1.160 56.896 55.803 -0.111 0.000 0.847 120 Q CB -0.395 28.258 28.738 -0.142 0.000 0.903 120 Q HN 0.497 nan 8.270 nan 0.000 0.433 121 R N -0.173 120.337 120.500 0.016 0.000 2.073 121 R HA -0.082 4.258 4.340 0.000 0.000 0.234 121 R C 2.403 178.716 176.300 0.022 0.000 1.134 121 R CA 1.410 57.531 56.100 0.035 0.000 0.952 121 R CB -0.224 30.098 30.300 0.037 0.000 0.850 121 R HN 0.079 nan 8.270 nan 0.000 0.433 122 V N 0.179 120.087 119.914 -0.011 0.000 2.283 122 V HA -0.226 3.894 4.120 0.000 0.000 0.243 122 V C 2.210 178.238 176.094 -0.111 0.000 1.039 122 V CA 1.641 63.890 62.300 -0.086 0.000 1.016 122 V CB -0.672 31.044 31.823 -0.178 0.000 0.650 122 V HN 0.369 nan 8.190 nan 0.000 0.449 123 H N -0.881 118.187 119.070 -0.003 0.000 2.261 123 H HA -0.069 4.487 4.556 0.000 0.000 0.301 123 H C 2.132 177.452 175.328 -0.013 0.000 1.067 123 H CA 2.112 58.148 56.048 -0.021 0.000 1.297 123 H CB -0.193 29.522 29.762 -0.079 0.000 1.377 123 H HN 0.251 nan 8.280 nan 0.000 0.492 124 L N 0.757 122.050 121.223 0.115 0.000 2.062 124 L HA 0.016 4.356 4.340 0.000 0.000 0.202 124 L C 2.712 179.650 176.870 0.113 0.000 1.079 124 L CA 1.359 56.243 54.840 0.074 0.000 0.755 124 L CB -0.668 41.404 42.059 0.020 0.000 0.913 124 L HN -0.031 nan 8.230 nan 0.000 0.445 125 R N -0.676 119.889 120.500 0.109 0.000 2.105 125 R HA -0.154 4.186 4.340 0.000 0.000 0.239 125 R C 2.086 178.489 176.300 0.171 0.000 1.135 125 R CA 1.491 57.699 56.100 0.181 0.000 0.967 125 R CB -0.751 29.629 30.300 0.132 0.000 0.861 125 R HN 0.585 nan 8.270 nan 0.000 0.442 126 G N -0.661 108.193 108.800 0.091 0.000 2.459 126 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 126 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 126 G C 1.417 176.346 174.900 0.048 0.000 1.183 126 G CA 0.983 46.112 45.100 0.048 0.000 0.776 126 G HN 0.352 nan 8.290 nan 0.000 0.552 127 S N 0.392 116.137 115.700 0.075 0.000 2.382 127 S HA -0.089 4.381 4.470 0.000 0.000 0.228 127 S C 1.878 176.529 174.600 0.086 0.000 1.027 127 S CA 1.171 59.415 58.200 0.074 0.000 0.991 127 S CB -0.346 62.905 63.200 0.086 0.000 0.823 127 S HN 0.444 nan 8.310 nan 0.000 0.469 128 F N 2.831 122.779 119.950 -0.003 0.000 2.102 128 F HA -0.118 4.409 4.527 0.000 0.000 0.298 128 F C 2.365 178.160 175.800 -0.009 0.000 1.105 128 F CA 1.417 59.405 58.000 -0.020 0.000 1.239 128 F CB -0.662 38.322 39.000 -0.026 0.000 0.991 128 F HN 0.051 nan 8.300 nan 0.000 0.474 129 Q N 0.636 120.192 119.800 -0.407 0.000 2.002 129 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 129 Q C 2.582 178.417 176.000 -0.276 0.000 0.988 129 Q CA 2.090 57.626 55.803 -0.446 0.000 0.843 129 Q CB -1.210 27.435 28.738 -0.156 0.000 0.908 129 Q HN 0.428 nan 8.270 nan 0.000 0.420 130 V N 0.868 120.704 119.914 -0.131 0.000 2.287 130 V HA -0.251 3.869 4.120 0.000 0.000 0.248 130 V C 2.349 178.418 176.094 -0.041 0.000 1.053 130 V CA 2.260 64.523 62.300 -0.062 0.000 1.027 130 V CB -1.015 30.797 31.823 -0.017 0.000 0.646 130 V HN 0.407 nan 8.190 nan 0.000 0.447 131 T N -0.471 114.061 114.554 -0.038 0.000 2.821 131 T HA -0.173 4.177 4.350 0.000 0.000 0.267 131 T C 2.064 176.784 174.700 0.033 0.000 1.046 131 T CA 1.285 63.407 62.100 0.037 0.000 1.139 131 T CB -0.255 68.648 68.868 0.058 0.000 0.871 131 T HN 0.328 nan 8.240 nan 0.000 0.454 132 R N 1.232 121.636 120.500 -0.160 0.000 2.092 132 R HA 0.017 4.357 4.340 0.000 0.000 0.231 132 R C 2.542 178.822 176.300 -0.033 0.000 1.119 132 R CA 1.453 57.445 56.100 -0.181 0.000 0.970 132 R CB -0.541 29.423 30.300 -0.560 0.000 0.864 132 R HN 0.380 nan 8.270 nan 0.000 0.440 133 A N 0.591 123.379 122.820 -0.054 0.000 1.933 133 A HA -0.070 4.250 4.320 0.000 0.000 0.218 133 A C 2.212 179.884 177.584 0.147 0.000 1.175 133 A CA 1.730 53.783 52.037 0.028 0.000 0.628 133 A CB -0.462 18.540 19.000 0.002 0.000 0.814 133 A HN 0.499 nan 8.150 nan 0.000 0.444 134 A N -2.070 120.845 122.820 0.157 0.000 2.132 134 A HA 0.050 4.370 4.320 0.000 0.000 0.213 134 A C 1.853 179.576 177.584 0.231 0.000 1.154 134 A CA 0.499 52.665 52.037 0.214 0.000 0.753 134 A CB -0.702 18.372 19.000 0.123 0.000 0.826 134 A HN 0.781 nan 8.150 nan 0.000 0.469 135 W N 1.461 122.770 121.300 0.014 0.000 2.301 135 W HA -0.261 4.399 4.660 0.000 0.000 0.325 135 W C 1.118 177.622 176.519 -0.025 0.000 1.250 135 W CA 2.345 59.685 57.345 -0.007 0.000 1.261 135 W CB -0.267 29.183 29.460 -0.017 0.000 1.157 135 W HN 0.403 nan 8.180 nan 0.000 0.473 136 D N -0.993 119.436 120.400 0.048 0.000 2.149 136 D HA -0.138 4.503 4.640 0.000 0.000 0.198 136 D C 1.110 177.285 176.300 -0.208 0.000 0.990 136 D CA 1.229 55.151 54.000 -0.130 0.000 0.839 136 D CB -0.734 39.978 40.800 -0.146 0.000 0.948 136 D HN 0.175 nan 8.370 nan 0.000 0.460 140 K N 2.114 122.442 120.400 -0.119 0.000 2.074 140 K HA -0.240 4.080 4.320 0.000 0.000 0.209 140 K C 1.992 178.565 176.600 -0.045 0.000 1.048 140 K CA 2.262 58.510 56.287 -0.066 0.000 0.926 140 K CB -0.077 32.395 32.500 -0.047 0.000 0.713 140 K HN 0.366 nan 8.250 nan 0.000 0.444 141 Q N 0.257 120.035 119.800 -0.038 0.000 2.425 141 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 141 Q C -0.205 175.785 176.000 -0.016 0.000 0.933 141 Q CA 0.144 55.937 55.803 -0.017 0.000 0.939 141 Q CB 0.112 28.855 28.738 0.007 0.000 1.044 141 Q HN 0.115 nan 8.270 nan 0.000 0.513 142 N N 0.123 118.791 118.700 -0.054 0.000 2.740 142 N HA -0.226 4.514 4.740 0.000 0.000 0.248 142 N C -1.694 173.812 175.510 -0.007 0.000 1.062 142 N CA 1.234 54.247 53.050 -0.060 0.000 0.704 142 N CB -1.281 37.183 38.487 -0.037 0.000 0.968 142 N HN 0.568 nan 8.380 nan 0.000 0.547 143 Y N -0.872 119.320 120.300 -0.181 0.000 2.436 143 Y HA 0.540 5.091 4.550 0.000 0.000 0.327 143 Y C -0.302 175.474 175.900 -0.207 0.000 1.138 143 Y CA -0.047 57.935 58.100 -0.197 0.000 1.042 143 Y CB 1.543 39.906 38.460 -0.161 0.000 1.302 143 Y HN 0.147 nan 8.280 nan 0.000 0.439 144 G N 5.214 113.440 108.800 -0.957 0.000 2.658 144 G HA2 0.567 4.527 3.960 0.000 0.000 0.301 144 G HA3 0.567 4.527 3.960 0.000 0.000 0.301 144 G C -2.387 172.135 174.900 -0.631 0.000 1.481 144 G CA -1.135 43.605 45.100 -0.601 0.000 0.931 144 G HN 0.422 nan 8.290 nan 0.000 0.573 145 R N 1.256 121.539 120.500 -0.362 0.000 2.532 145 R HA 0.590 4.930 4.340 0.000 0.000 0.297 145 R C -0.937 175.327 176.300 -0.062 0.000 0.984 145 R CA -0.667 55.314 56.100 -0.198 0.000 0.884 145 R CB 1.993 32.211 30.300 -0.137 0.000 1.182 145 R HN 0.543 nan 8.270 nan 0.000 0.442 146 I N 3.857 124.429 120.570 0.003 0.000 2.608 146 I HA 0.498 4.668 4.170 0.000 0.000 0.295 146 I C -0.049 176.100 176.117 0.052 0.000 1.049 146 I CA -0.910 60.418 61.300 0.046 0.000 1.063 146 I CB 1.984 40.046 38.000 0.104 0.000 1.248 146 I HN 0.256 nan 8.210 nan 0.000 0.424 150 A N 2.552 125.385 122.820 0.022 0.000 3.179 150 A HA 1.034 5.354 4.320 0.000 0.000 0.213 150 A C 0.375 177.941 177.584 -0.030 0.000 1.752 150 A CA -0.101 51.907 52.037 -0.048 0.000 0.857 150 A CB 0.533 19.502 19.000 -0.051 0.000 1.798 150 A HN 1.725 nan 8.150 nan 0.000 0.606 151 S N -4.040 111.633 115.700 -0.045 0.000 2.578 151 S HA 0.531 5.001 4.470 0.000 0.000 0.272 151 S C 0.362 174.984 174.600 0.036 0.000 1.145 151 S CA 0.285 58.509 58.200 0.041 0.000 0.835 151 S CB 0.788 64.040 63.200 0.088 0.000 1.104 151 S HN 2.026 nan 8.310 nan 0.000 0.458 152 A N 2.009 124.905 122.820 0.127 0.000 1.978 152 A HA -0.010 4.310 4.320 0.000 0.000 0.220 152 A C 2.356 180.046 177.584 0.177 0.000 1.170 152 A CA 2.430 54.579 52.037 0.187 0.000 0.636 152 A CB -1.559 17.642 19.000 0.335 0.000 0.810 152 A HN 1.830 nan 8.150 nan 0.000 0.448 153 S N -0.553 115.260 115.700 0.187 0.000 2.419 153 S HA 0.017 4.487 4.470 0.000 0.000 0.233 153 S C 1.918 176.570 174.600 0.088 0.000 1.016 153 S CA 1.378 59.692 58.200 0.190 0.000 0.974 153 S CB -0.884 62.491 63.200 0.293 0.000 0.786 153 S HN 0.640 nan 8.310 nan 0.000 0.492 154 G N 1.694 110.486 108.800 -0.013 0.000 2.395 154 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 154 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 154 G C 1.409 176.236 174.900 -0.120 0.000 1.177 154 G CA 0.674 45.721 45.100 -0.087 0.000 0.794 154 G HN 0.552 nan 8.290 nan 0.000 0.532 155 I N -0.703 119.722 120.570 -0.240 0.000 2.226 155 I HA -0.131 4.039 4.170 0.000 0.000 0.245 155 I C 2.155 177.974 176.117 -0.496 0.000 1.100 155 I CA 1.090 62.104 61.300 -0.475 0.000 1.374 155 I CB -0.097 37.401 38.000 -0.837 0.000 1.057 155 I HN 0.161 nan 8.210 nan 0.000 0.413 156 Y N 0.351 120.660 120.300 0.015 0.000 2.498 156 Y HA 0.446 4.996 4.550 0.000 0.000 0.259 156 Y C 1.238 177.162 175.900 0.041 0.000 1.086 156 Y CA 0.112 58.227 58.100 0.026 0.000 1.287 156 Y CB -0.220 38.255 38.460 0.024 0.000 1.146 156 Y HN 0.150 nan 8.280 nan 0.000 0.523 157 G N 1.349 110.245 108.800 0.159 0.000 2.690 157 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 157 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 157 G C -1.227 173.767 174.900 0.157 0.000 1.277 157 G CA -0.465 44.711 45.100 0.126 0.000 0.799 157 G HN 0.423 nan 8.290 nan 0.000 0.613 158 N N -1.085 117.697 118.700 0.138 0.000 2.666 158 N HA 0.465 5.205 4.740 0.000 0.000 0.260 158 N C -0.615 174.998 175.510 0.171 0.000 1.077 158 N CA -0.540 52.608 53.050 0.163 0.000 1.026 158 N CB 0.830 39.415 38.487 0.163 0.000 1.653 158 N HN 1.028 nan 8.380 nan 0.000 0.533 159 F N 3.792 123.782 119.950 0.065 0.000 2.604 159 F HA 0.258 4.785 4.527 0.000 0.000 0.390 159 F C 1.740 177.583 175.800 0.071 0.000 1.053 159 F CA 2.332 60.371 58.000 0.065 0.000 1.256 159 F CB 0.180 39.211 39.000 0.051 0.000 0.996 159 F HN 0.798 nan 8.300 nan 0.000 0.564 160 G N 4.300 112.993 108.800 -0.178 0.000 2.162 160 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 160 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 160 G C 0.386 175.331 174.900 0.075 0.000 0.976 160 G CA 0.461 45.585 45.100 0.039 0.000 0.655 160 G HN 0.691 nan 8.290 nan 0.000 0.533 161 Q N -0.983 118.862 119.800 0.075 0.000 2.106 161 Q HA 0.602 4.942 4.340 0.000 0.000 0.273 161 Q C 1.985 178.073 176.000 0.146 0.000 0.853 161 Q CA 0.297 56.170 55.803 0.116 0.000 1.118 161 Q CB 0.880 29.697 28.738 0.131 0.000 1.240 161 Q HN 0.575 nan 8.270 nan 0.000 0.445 162 A N 2.127 125.044 122.820 0.162 0.000 1.917 162 A HA -0.297 4.023 4.320 0.000 0.000 0.219 162 A C 1.945 179.668 177.584 0.232 0.000 1.182 162 A CA 2.343 54.512 52.037 0.220 0.000 0.633 162 A CB -0.449 18.780 19.000 0.382 0.000 0.819 162 A HN 0.580 nan 8.150 nan 0.000 0.448 163 N N -1.294 117.519 118.700 0.189 0.000 2.106 163 N HA -0.215 4.525 4.740 0.000 0.000 0.188 163 N C 1.676 177.045 175.510 -0.236 0.000 1.029 163 N CA 2.014 54.938 53.050 -0.209 0.000 0.848 163 N CB -0.981 37.442 38.487 -0.106 0.000 1.007 163 N HN 0.561 nan 8.380 nan 0.000 0.423 164 Y N 1.941 122.132 120.300 -0.182 0.000 2.163 164 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 164 Y C 2.808 178.591 175.900 -0.195 0.000 1.136 164 Y CA 2.296 60.264 58.100 -0.220 0.000 1.147 164 Y CB -0.555 37.824 38.460 -0.135 0.000 0.987 164 Y HN 0.271 nan 8.280 nan 0.000 0.509 165 S N 0.248 115.955 115.700 0.012 0.000 2.370 165 S HA -0.238 4.232 4.470 0.000 0.000 0.226 165 S C 2.228 176.763 174.600 -0.108 0.000 1.033 165 S CA 1.154 59.325 58.200 -0.047 0.000 1.011 165 S CB -1.158 62.071 63.200 0.048 0.000 0.852 165 S HN 0.509 nan 8.310 nan 0.000 0.457 166 A N 2.155 124.924 122.820 -0.085 0.000 1.898 166 A HA 0.333 4.653 4.320 0.000 0.000 0.216 166 A C 2.571 180.063 177.584 -0.153 0.000 1.181 166 A CA 1.775 53.775 52.037 -0.062 0.000 0.620 166 A CB -1.497 17.527 19.000 0.040 0.000 0.819 166 A HN 0.912 nan 8.150 nan 0.000 0.442 167 A N -0.423 122.227 122.820 -0.282 0.000 1.898 167 A HA -0.112 4.209 4.320 0.000 0.000 0.216 167 A C 2.078 179.501 177.584 -0.268 0.000 1.181 167 A CA 1.749 53.623 52.037 -0.272 0.000 0.620 167 A CB -0.310 18.492 19.000 -0.330 0.000 0.819 167 A HN 0.326 nan 8.150 nan 0.000 0.442 168 K N -0.126 120.036 120.400 -0.396 0.000 2.057 168 K HA 0.025 4.345 4.320 0.000 0.000 0.206 168 K C 1.879 178.373 176.600 -0.176 0.000 1.050 168 K CA 0.856 56.937 56.287 -0.342 0.000 0.935 168 K CB -0.711 31.506 32.500 -0.472 0.000 0.715 168 K HN 0.489 nan 8.250 nan 0.000 0.439 169 L N 0.217 121.358 121.223 -0.136 0.000 2.156 169 L HA -0.063 4.277 4.340 0.000 0.000 0.208 169 L C 2.248 179.095 176.870 -0.039 0.000 1.095 169 L CA 1.248 56.047 54.840 -0.068 0.000 0.770 169 L CB -0.826 41.214 42.059 -0.033 0.000 0.914 169 L HN 0.267 nan 8.230 nan 0.000 0.439 170 G N 0.194 108.964 108.800 -0.050 0.000 2.440 170 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 170 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 170 G C 1.623 176.508 174.900 -0.025 0.000 1.154 170 G CA 0.554 45.636 45.100 -0.030 0.000 0.767 170 G HN 0.274 nan 8.290 nan 0.000 0.552 171 L N -0.433 120.768 121.223 -0.036 0.000 2.079 171 L HA -0.069 4.271 4.340 0.000 0.000 0.210 171 L C 2.700 179.569 176.870 -0.002 0.000 1.081 171 L CA 0.592 55.425 54.840 -0.011 0.000 0.752 171 L CB -0.330 41.722 42.059 -0.013 0.000 0.896 171 L HN 0.254 nan 8.230 nan 0.000 0.433 172 L N -0.014 121.201 121.223 -0.012 0.000 2.046 172 L HA -0.089 4.251 4.340 0.000 0.000 0.208 172 L C 2.332 179.214 176.870 0.019 0.000 1.077 172 L CA 2.138 56.979 54.840 0.001 0.000 0.747 172 L CB -1.113 40.941 42.059 -0.008 0.000 0.896 172 L HN 0.141 nan 8.230 nan 0.000 0.432 173 G N -0.378 108.433 108.800 0.017 0.000 2.421 173 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 173 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 173 G C 1.572 176.472 174.900 0.001 0.000 1.171 173 G CA 0.968 46.078 45.100 0.016 0.000 0.775 173 G HN 0.434 nan 8.290 nan 0.000 0.543 174 L N 1.612 122.831 121.223 -0.006 0.000 1.989 174 L HA 0.038 4.378 4.340 0.000 0.000 0.211 174 L C 3.038 179.905 176.870 -0.005 0.000 1.071 174 L CA 2.514 57.346 54.840 -0.013 0.000 0.749 174 L CB -0.984 41.080 42.059 0.007 0.000 0.890 174 L HN 0.241 nan 8.230 nan 0.000 0.431 175 A N -0.307 122.523 122.820 0.016 0.000 1.940 175 A HA -0.260 4.060 4.320 0.000 0.000 0.219 175 A C 2.069 179.672 177.584 0.033 0.000 1.176 175 A CA 1.958 54.014 52.037 0.032 0.000 0.631 175 A CB -0.951 18.073 19.000 0.040 0.000 0.814 175 A HN 0.669 nan 8.150 nan 0.000 0.446 176 N N -0.223 118.494 118.700 0.028 0.000 2.094 176 N HA -0.120 4.620 4.740 0.000 0.000 0.191 176 N C 1.714 177.239 175.510 0.026 0.000 1.023 176 N CA 2.043 55.113 53.050 0.034 0.000 0.857 176 N CB -0.883 37.629 38.487 0.041 0.000 1.013 176 N HN 0.521 nan 8.380 nan 0.000 0.426 177 T N 1.841 116.398 114.554 0.004 0.000 2.770 177 T HA 0.104 4.454 4.350 0.000 0.000 0.263 177 T C 2.082 176.778 174.700 -0.006 0.000 1.039 177 T CA 0.336 62.430 62.100 -0.011 0.000 1.142 177 T CB -0.204 68.638 68.868 -0.044 0.000 0.868 177 T HN 0.114 nan 8.240 nan 0.000 0.435 178 L N 1.059 122.264 121.223 -0.030 0.000 2.129 178 L HA -0.130 4.211 4.340 0.000 0.000 0.212 178 L C 2.600 179.580 176.870 0.183 0.000 1.087 178 L CA 0.999 55.834 54.840 -0.008 0.000 0.757 178 L CB -0.846 41.210 42.059 -0.005 0.000 0.896 178 L HN 0.173 nan 8.230 nan 0.000 0.434 179 V N 0.226 120.214 119.914 0.124 0.000 2.343 179 V HA -0.295 3.825 4.120 0.000 0.000 0.247 179 V C 2.304 178.473 176.094 0.124 0.000 1.051 179 V CA 1.838 64.213 62.300 0.125 0.000 1.036 179 V CB -0.216 31.650 31.823 0.072 0.000 0.654 179 V HN 0.322 nan 8.190 nan 0.000 0.451 180 I N -0.398 120.230 120.570 0.096 0.000 2.202 180 I HA -0.199 3.971 4.170 0.000 0.000 0.242 180 I C 2.457 178.648 176.117 0.124 0.000 1.091 180 I CA 1.556 62.907 61.300 0.086 0.000 1.368 180 I CB -0.359 37.673 38.000 0.053 0.000 1.058 180 I HN 0.352 nan 8.210 nan 0.000 0.410 181 E N 0.449 120.750 120.200 0.169 0.000 2.274 181 E HA -0.080 4.270 4.350 0.000 0.000 0.194 181 E C 2.125 178.970 176.600 0.409 0.000 0.996 181 E CA 0.948 57.505 56.400 0.262 0.000 0.840 181 E CB -0.069 29.769 29.700 0.230 0.000 0.772 181 E HN 0.576 nan 8.360 nan 0.000 0.491 182 G N 1.598 110.658 108.800 0.434 0.000 2.719 182 G HA2 -0.149 3.811 3.960 0.000 0.000 0.211 182 G HA3 -0.149 3.811 3.960 0.000 0.000 0.211 182 G C 1.516 176.458 174.900 0.069 0.000 1.140 182 G CA 0.090 45.324 45.100 0.222 0.000 0.790 182 G HN 0.140 nan 8.290 nan 0.000 0.529 183 R N 0.813 121.381 120.500 0.113 0.000 2.133 183 R HA -0.028 4.312 4.340 0.000 0.000 0.247 183 R C 2.048 178.376 176.300 0.047 0.000 1.151 183 R CA 1.611 57.764 56.100 0.089 0.000 0.971 183 R CB -0.434 29.912 30.300 0.078 0.000 0.866 183 R HN 0.180 nan 8.270 nan 0.000 0.447 184 K N 0.240 120.661 120.400 0.034 0.000 2.362 184 K HA -0.031 4.289 4.320 0.000 0.000 0.200 184 K C 0.324 176.912 176.600 -0.021 0.000 1.046 184 K CA 1.339 57.634 56.287 0.013 0.000 0.952 184 K CB 0.057 32.569 32.500 0.020 0.000 0.753 184 K HN 0.334 nan 8.250 nan 0.000 0.466 185 N N 0.811 119.474 118.700 -0.061 0.000 2.273 185 N HA 0.071 4.811 4.740 0.000 0.000 0.231 185 N C -1.030 174.388 175.510 -0.153 0.000 1.134 185 N CA -0.122 52.860 53.050 -0.113 0.000 0.856 185 N CB 0.672 39.051 38.487 -0.181 0.000 1.068 185 N HN 0.047 nan 8.380 nan 0.000 0.510 186 N N 0.387 119.014 118.700 -0.122 0.000 2.725 186 N HA -0.196 4.544 4.740 0.000 0.000 0.249 186 N C -0.973 174.272 175.510 -0.441 0.000 1.103 186 N CA 0.770 53.691 53.050 -0.215 0.000 0.707 186 N CB -1.294 37.089 38.487 -0.174 0.000 1.043 186 N HN 0.427 nan 8.380 nan 0.000 0.553 187 I N 1.627 122.016 120.570 -0.301 0.000 2.312 187 I HA 0.153 4.323 4.170 0.000 0.000 0.290 187 I C 0.189 176.275 176.117 -0.052 0.000 1.008 187 I CA -0.465 60.636 61.300 -0.332 0.000 1.226 187 I CB 0.732 38.488 38.000 -0.407 0.000 1.371 187 I HN -0.033 nan 8.210 nan 0.000 0.468 188 H N 4.429 123.402 119.070 -0.162 0.000 2.479 188 H HA 0.445 5.001 4.556 0.000 0.000 0.335 188 H C -0.758 174.556 175.328 -0.024 0.000 1.142 188 H CA -1.161 54.837 56.048 -0.082 0.000 1.234 188 H CB 1.996 31.685 29.762 -0.121 0.000 1.503 188 H HN 0.523 nan 8.280 nan 0.000 0.510 189 C N 4.343 123.735 119.300 0.152 0.000 2.481 189 C HA 0.521 4.981 4.460 0.000 0.000 0.324 189 C C -0.955 174.088 174.990 0.089 0.000 1.170 189 C CA -0.450 58.639 59.018 0.118 0.000 1.361 189 C CB -0.037 27.787 27.740 0.139 0.000 1.977 189 C HN 0.824 nan 8.230 nan 0.000 0.459 190 N N 2.524 121.275 118.700 0.086 0.000 2.321 190 N HA 0.607 5.347 4.740 0.000 0.000 0.290 190 N C -1.268 174.306 175.510 0.107 0.000 1.212 190 N CA -0.294 52.823 53.050 0.111 0.000 0.767 190 N CB 2.598 41.167 38.487 0.136 0.000 1.494 190 N HN 0.656 nan 8.380 nan 0.000 0.479 191 T N 1.075 115.707 114.554 0.129 0.000 2.861 191 T HA 0.622 4.972 4.350 0.000 0.000 0.287 191 T C 0.067 174.857 174.700 0.149 0.000 1.003 191 T CA -0.575 61.584 62.100 0.098 0.000 0.977 191 T CB 1.129 70.020 68.868 0.039 0.000 0.996 191 T HN 0.451 nan 8.240 nan 0.000 0.448 192 I N -0.611 120.033 120.570 0.124 0.000 2.797 192 I HA 0.972 5.142 4.170 0.000 0.000 0.307 192 I C -0.612 175.572 176.117 0.111 0.000 1.033 192 I CA -1.552 59.837 61.300 0.148 0.000 1.071 192 I CB 2.043 40.123 38.000 0.134 0.000 1.255 192 I HN 0.648 nan 8.210 nan 0.000 0.445 193 A N 5.096 127.992 122.820 0.127 0.000 2.586 193 A HA 0.699 5.019 4.320 0.000 0.000 0.320 193 A C -2.738 174.946 177.584 0.166 0.000 1.281 193 A CA -1.396 50.712 52.037 0.119 0.000 0.775 193 A CB 0.078 19.133 19.000 0.091 0.000 1.122 193 A HN 0.625 nan 8.150 nan 0.000 0.470 194 P HA 0.464 nan 4.420 nan 0.000 0.280 194 P C -0.891 176.517 177.300 0.181 0.000 1.272 194 P CA -0.402 62.810 63.100 0.187 0.000 0.819 194 P CB 1.707 33.524 31.700 0.195 0.000 1.122 212 A N 1.286 124.136 122.820 0.051 0.000 2.220 212 A HA 0.370 4.690 4.320 0.000 0.000 0.211 212 A C 0.978 178.666 177.584 0.174 0.000 1.176 212 A CA -0.171 51.926 52.037 0.099 0.000 0.834 212 A CB 0.123 19.178 19.000 0.091 0.000 0.868 212 A HN 0.200 nan 8.150 nan 0.000 0.488 213 L N 1.691 122.989 121.223 0.125 0.000 2.648 213 L HA 0.134 4.474 4.340 0.000 0.000 0.238 213 L C -0.393 176.518 176.870 0.068 0.000 1.316 213 L CA -0.264 54.681 54.840 0.174 0.000 1.241 213 L CB -0.363 41.772 42.059 0.128 0.000 1.499 213 L HN 0.244 nan 8.230 nan 0.000 0.411 214 K N 2.429 122.762 120.400 -0.112 0.000 2.491 214 K HA -0.024 4.296 4.320 0.000 0.000 0.279 214 K C -1.132 175.275 176.600 -0.323 0.000 1.026 214 K CA -0.940 55.096 56.287 -0.418 0.000 1.070 214 K CB 0.587 32.511 32.500 -0.960 0.000 0.887 214 K HN 0.127 nan 8.250 nan 0.000 0.481 215 P HA -0.212 nan 4.420 nan 0.000 0.221 215 P C 0.281 177.523 177.300 -0.098 0.000 1.145 215 P CA 1.282 64.315 63.100 -0.111 0.000 0.795 215 P CB 0.239 31.856 31.700 -0.138 0.000 0.775 216 E N -1.286 118.792 120.200 -0.203 0.000 2.516 216 E HA -0.133 4.217 4.350 0.000 0.000 0.199 216 E C 1.019 177.632 176.600 0.021 0.000 1.069 216 E CA 0.675 57.006 56.400 -0.115 0.000 0.876 216 E CB -0.872 28.739 29.700 -0.148 0.000 0.843 216 E HN 0.354 nan 8.360 nan 0.000 0.530 217 Y N 0.652 120.979 120.300 0.045 0.000 2.523 217 Y HA 0.044 4.595 4.550 0.000 0.000 0.279 217 Y C 2.235 178.176 175.900 0.067 0.000 1.139 217 Y CA 0.138 58.270 58.100 0.053 0.000 1.296 217 Y CB 0.029 38.527 38.460 0.064 0.000 1.045 217 Y HN 0.115 nan 8.280 nan 0.000 0.538 218 V N -2.754 117.294 119.914 0.224 0.000 3.307 218 V HA 0.332 4.452 4.120 0.000 0.000 0.244 218 V C 2.142 178.341 176.094 0.176 0.000 1.196 218 V CA 0.915 63.333 62.300 0.196 0.000 1.132 218 V CB -0.413 31.548 31.823 0.231 0.000 0.875 218 V HN 0.044 nan 8.190 nan 0.000 0.468 219 A N 1.976 124.931 122.820 0.225 0.000 1.903 219 A HA -0.095 4.225 4.320 0.000 0.000 0.219 219 A C 0.716 178.291 177.584 -0.015 0.000 1.191 219 A CA 2.500 54.648 52.037 0.186 0.000 0.638 219 A CB -2.188 16.906 19.000 0.156 0.000 0.823 219 A HN 0.656 nan 8.150 nan 0.000 0.451 220 P HA -0.136 nan 4.420 nan 0.000 0.218 220 P C 1.617 178.921 177.300 0.006 0.000 1.148 220 P CA 1.050 64.146 63.100 -0.007 0.000 0.822 220 P CB -0.161 31.548 31.700 0.015 0.000 0.784 221 L N -0.187 121.032 121.223 -0.006 0.000 2.056 221 L HA -0.082 4.258 4.340 0.000 0.000 0.207 221 L C 2.370 179.206 176.870 -0.057 0.000 1.078 221 L CA 1.623 56.450 54.840 -0.022 0.000 0.749 221 L CB -1.201 40.809 42.059 -0.081 0.000 0.901 221 L HN -0.248 nan 8.230 nan 0.000 0.433 222 V N -0.548 119.277 119.914 -0.148 0.000 2.407 222 V HA -0.273 3.848 4.120 0.000 0.000 0.248 222 V C 2.521 178.512 176.094 -0.172 0.000 1.055 222 V CA 1.559 63.709 62.300 -0.251 0.000 1.049 222 V CB -0.550 30.902 31.823 -0.619 0.000 0.662 222 V HN 0.359 nan 8.190 nan 0.000 0.455 223 L N -0.887 120.199 121.223 -0.228 0.000 2.056 223 L HA -0.152 4.188 4.340 0.000 0.000 0.207 223 L C 2.156 179.250 176.870 0.373 0.000 1.078 223 L CA 2.014 56.771 54.840 -0.137 0.000 0.749 223 L CB -0.874 41.063 42.059 -0.204 0.000 0.901 223 L HN 0.551 nan 8.230 nan 0.000 0.433 224 W N -0.082 121.255 121.300 0.062 0.000 2.355 224 W HA -0.227 4.433 4.660 0.000 0.000 0.309 224 W C 1.954 178.542 176.519 0.115 0.000 1.206 224 W CA 1.046 58.434 57.345 0.071 0.000 1.284 224 W CB -0.110 29.318 29.460 -0.054 0.000 1.145 224 W HN 0.078 nan 8.180 nan 0.000 0.502 225 L N 0.629 121.739 121.223 -0.188 0.000 2.353 225 L HA -0.206 4.134 4.340 0.000 0.000 0.220 225 L C 1.826 178.637 176.870 -0.098 0.000 1.133 225 L CA 0.704 55.358 54.840 -0.310 0.000 0.798 225 L CB -0.516 41.416 42.059 -0.212 0.000 0.922 225 L HN 0.053 nan 8.230 nan 0.000 0.445 226 C N -1.844 117.525 119.300 0.116 0.000 2.884 226 C HA 0.165 4.625 4.460 0.000 0.000 0.287 226 C C 1.019 176.282 174.990 0.455 0.000 1.310 226 C CA -0.662 58.512 59.018 0.260 0.000 1.725 226 C CB -1.275 26.704 27.740 0.398 0.000 2.060 226 C HN 0.313 nan 8.230 nan 0.000 0.618 227 H N 1.742 120.955 119.070 0.237 0.000 2.481 227 H HA 0.106 4.662 4.556 0.000 0.000 0.339 227 H C 1.132 176.477 175.328 0.028 0.000 1.131 227 H CA 0.444 56.563 56.048 0.118 0.000 1.301 227 H CB 1.033 30.826 29.762 0.051 0.000 1.476 227 H HN 0.508 nan 8.280 nan 0.000 0.529 228 E N 1.310 121.188 120.200 -0.536 0.000 2.204 228 E HA -0.160 4.190 4.350 0.000 0.000 0.195 228 E C 1.351 177.947 176.600 -0.006 0.000 0.990 228 E CA 1.299 57.616 56.400 -0.139 0.000 0.821 228 E CB 0.049 29.593 29.700 -0.261 0.000 0.750 228 E HN 0.496 nan 8.360 nan 0.000 0.477 229 S N 0.098 115.915 115.700 0.196 0.000 2.527 229 S HA -0.004 4.466 4.470 0.000 0.000 0.222 229 S C 1.012 175.704 174.600 0.155 0.000 0.985 229 S CA -0.056 58.322 58.200 0.297 0.000 0.921 229 S CB -0.352 63.134 63.200 0.476 0.000 0.772 229 S HN 0.411 nan 8.310 nan 0.000 0.529 230 C N 2.334 121.561 119.300 -0.121 0.000 2.576 230 C HA 0.415 4.875 4.460 0.000 0.000 0.401 230 C C 1.282 176.187 174.990 -0.141 0.000 1.314 230 C CA -0.322 58.370 59.018 -0.544 0.000 1.855 230 C CB -0.173 26.904 27.740 -1.106 0.000 2.537 230 C HN 0.653 nan 8.230 nan 0.000 0.578 231 E N 1.283 121.414 120.200 -0.114 0.000 2.481 231 E HA 0.034 4.384 4.350 0.000 0.000 0.198 231 E C 0.085 176.503 176.600 -0.304 0.000 1.027 231 E CA -0.019 56.323 56.400 -0.096 0.000 0.900 231 E CB 0.283 29.979 29.700 -0.007 0.000 0.993 231 E HN 0.725 nan 8.360 nan 0.000 0.482 232 E N 1.852 121.894 120.200 -0.264 0.000 2.417 232 E HA 0.014 4.364 4.350 0.000 0.000 0.261 232 E C -0.768 175.643 176.600 -0.315 0.000 1.000 232 E CA 0.197 56.481 56.400 -0.194 0.000 0.919 232 E CB 0.265 29.916 29.700 -0.081 0.000 0.955 232 E HN -0.071 nan 8.360 nan 0.000 0.455 233 N N 2.773 121.333 118.700 -0.233 0.000 2.397 233 N HA 0.416 5.156 4.740 0.000 0.000 0.291 233 N C -0.463 175.013 175.510 -0.057 0.000 1.065 233 N CA 0.323 53.252 53.050 -0.202 0.000 0.884 233 N CB 1.653 39.952 38.487 -0.314 0.000 1.551 233 N HN 0.597 nan 8.380 nan 0.000 0.487 234 G N 1.382 110.182 108.800 -0.000 0.000 2.137 234 G HA2 -0.145 3.815 3.960 0.000 0.000 0.237 234 G HA3 -0.145 3.815 3.960 0.000 0.000 0.237 234 G C 0.427 175.316 174.900 -0.019 0.000 1.002 234 G CA 0.045 45.149 45.100 0.008 0.000 0.702 234 G HN 0.860 nan 8.290 nan 0.000 0.515 235 G N -0.865 107.945 108.800 0.018 0.000 2.476 235 G HA2 0.607 4.567 3.960 0.000 0.000 0.269 235 G HA3 0.607 4.567 3.960 0.000 0.000 0.269 235 G C -0.238 174.507 174.900 -0.258 0.000 1.195 235 G CA -0.545 44.470 45.100 -0.142 0.000 0.843 235 G HN 0.870 nan 8.290 nan 0.000 0.545 236 L N 1.138 121.984 121.223 -0.629 0.000 2.349 236 L HA 0.664 5.004 4.340 0.000 0.000 0.278 236 L C -1.426 175.022 176.870 -0.703 0.000 0.996 236 L CA -0.823 53.761 54.840 -0.427 0.000 0.825 236 L CB 1.108 42.970 42.059 -0.329 0.000 1.243 236 L HN 0.414 nan 8.230 nan 0.000 0.412 237 F N 2.463 122.381 119.950 -0.053 0.000 2.529 237 F HA 0.425 4.952 4.527 0.000 0.000 0.320 237 F C 0.077 175.866 175.800 -0.018 0.000 1.118 237 F CA -0.694 57.272 58.000 -0.057 0.000 0.915 237 F CB 1.923 40.884 39.000 -0.065 0.000 1.161 237 F HN 0.350 nan 8.300 nan 0.000 0.445 238 E N 2.771 123.070 120.200 0.164 0.000 2.227 238 E HA 0.616 4.966 4.350 0.000 0.000 0.282 238 E C -1.121 175.601 176.600 0.203 0.000 1.015 238 E CA -0.643 55.897 56.400 0.233 0.000 0.823 238 E CB 2.115 32.046 29.700 0.385 0.000 1.081 238 E HN 0.378 nan 8.360 nan 0.000 0.396 239 V N 0.321 120.378 119.914 0.237 0.000 2.841 239 V HA 0.915 5.035 4.120 0.000 0.000 0.310 239 V C 0.081 176.340 176.094 0.275 0.000 1.090 239 V CA -0.906 61.519 62.300 0.209 0.000 0.930 239 V CB 1.904 33.812 31.823 0.141 0.000 1.014 239 V HN 0.838 nan 8.190 nan 0.000 0.425 240 G N 1.297 110.278 108.800 0.302 0.000 2.402 240 G HA2 0.628 4.588 3.960 0.000 0.000 0.301 240 G HA3 0.628 4.588 3.960 0.000 0.000 0.301 240 G C 0.132 175.176 174.900 0.239 0.000 1.615 240 G CA 0.145 45.411 45.100 0.276 0.000 0.889 240 G HN 2.083 nan 8.290 nan 0.000 0.647 241 A N -0.696 122.252 122.820 0.214 0.000 3.420 241 A HA 0.293 4.613 4.320 0.000 0.000 0.269 241 A C 2.521 179.917 177.584 -0.315 0.000 1.122 241 A CA 2.785 54.824 52.037 0.002 0.000 1.023 241 A CB -1.390 17.629 19.000 0.031 0.000 1.099 241 A HN 3.149 nan 8.150 nan 0.000 0.860 242 G N -4.245 104.463 108.800 -0.154 0.000 2.205 242 G HA2 -0.099 3.861 3.960 0.000 0.000 0.180 242 G HA3 -0.099 3.861 3.960 0.000 0.000 0.180 242 G C -0.110 174.825 174.900 0.059 0.000 1.004 242 G CA 0.475 45.475 45.100 -0.166 0.000 0.670 242 G HN 2.056 nan 8.290 nan 0.000 0.496 243 W N 0.881 122.146 121.300 -0.059 0.000 2.578 243 W HA 0.797 5.457 4.660 0.000 0.000 0.353 243 W C -0.566 175.969 176.519 0.027 0.000 1.088 243 W CA -1.101 56.234 57.345 -0.016 0.000 1.235 243 W CB 0.919 30.373 29.460 -0.010 0.000 1.362 243 W HN 0.117 nan 8.180 nan 0.000 0.592 244 I N 4.444 124.425 120.570 -0.982 0.000 2.692 244 I HA 0.655 4.825 4.170 0.000 0.000 0.293 244 I C 0.122 175.289 176.117 -1.584 0.000 1.200 244 I CA -0.969 59.752 61.300 -0.964 0.000 1.036 244 I CB 1.922 39.671 38.000 -0.418 0.000 1.258 244 I HN 0.629 nan 8.210 nan 0.000 0.421 245 G N 3.595 111.620 108.800 -1.291 0.000 2.642 245 G HA2 0.642 4.602 3.960 0.000 0.000 0.293 245 G HA3 0.642 4.602 3.960 0.000 0.000 0.293 245 G C -1.933 172.876 174.900 -0.152 0.000 1.341 245 G CA -0.600 44.073 45.100 -0.712 0.000 0.916 245 G HN 0.519 nan 8.290 nan 0.000 0.474 246 K N 0.185 120.534 120.400 -0.086 0.000 2.316 246 K HA 0.690 5.010 4.320 0.000 0.000 0.251 246 K C -1.349 175.126 176.600 -0.209 0.000 0.934 246 K CA -0.703 55.438 56.287 -0.244 0.000 0.802 246 K CB 1.706 34.060 32.500 -0.243 0.000 1.171 246 K HN 0.243 nan 8.250 nan 0.000 0.426 247 L N 3.702 124.738 121.223 -0.312 0.000 2.342 247 L HA 0.636 4.976 4.340 0.000 0.000 0.271 247 L C -0.327 176.356 176.870 -0.312 0.000 1.008 247 L CA -0.466 54.216 54.840 -0.263 0.000 0.818 247 L CB 1.767 43.660 42.059 -0.277 0.000 1.296 247 L HN 0.737 nan 8.230 nan 0.000 0.427 248 R N 0.365 120.700 120.500 -0.276 0.000 2.734 248 R HA 0.521 4.861 4.340 0.000 0.000 0.271 248 R C -1.962 174.211 176.300 -0.212 0.000 1.021 248 R CA -0.963 54.996 56.100 -0.234 0.000 0.893 248 R CB 0.849 31.090 30.300 -0.097 0.000 1.244 248 R HN 0.415 nan 8.270 nan 0.000 0.464 249 W N 1.366 122.648 121.300 -0.029 0.000 2.313 249 W HA 0.298 4.958 4.660 0.000 0.000 0.328 249 W C 0.161 176.693 176.519 0.021 0.000 1.197 249 W CA -0.010 57.333 57.345 -0.003 0.000 1.235 249 W CB 1.231 30.694 29.460 0.004 0.000 1.158 249 W HN 0.641 nan 8.180 nan 0.000 0.578 250 E N 1.755 122.178 120.200 0.371 0.000 2.343 250 E HA 0.682 5.032 4.350 0.000 0.000 0.270 250 E C -1.276 175.547 176.600 0.373 0.000 0.895 250 E CA -1.344 55.226 56.400 0.283 0.000 0.767 250 E CB 2.447 32.275 29.700 0.212 0.000 1.248 250 E HN 0.459 nan 8.360 nan 0.000 0.440 251 R N 1.146 121.804 120.500 0.264 0.000 2.628 251 R HA 0.296 4.636 4.340 0.000 0.000 0.288 251 R C -0.766 175.528 176.300 -0.010 0.000 0.980 251 R CA -0.467 55.723 56.100 0.150 0.000 0.891 251 R CB 2.019 32.342 30.300 0.038 0.000 1.188 251 R HN 0.864 nan 8.270 nan 0.000 0.450 252 T N 0.982 115.353 114.554 -0.306 0.000 2.900 252 T HA 0.130 4.480 4.350 0.000 0.000 0.307 252 T C 1.688 176.255 174.700 -0.223 0.000 1.065 252 T CA -0.592 61.253 62.100 -0.425 0.000 1.105 252 T CB 0.612 69.033 68.868 -0.746 0.000 0.979 252 T HN 0.569 nan 8.240 nan 0.000 0.544 253 L N 1.897 123.020 121.223 -0.166 0.000 2.265 253 L HA 0.149 4.490 4.340 0.000 0.000 0.215 253 L C 1.998 178.794 176.870 -0.124 0.000 1.117 253 L CA 0.895 55.670 54.840 -0.108 0.000 0.782 253 L CB -1.717 40.295 42.059 -0.077 0.000 0.914 253 L HN 1.243 nan 8.230 nan 0.000 0.441 254 G N -0.164 108.527 108.800 -0.181 0.000 2.645 254 G HA2 -0.101 3.859 3.960 0.000 0.000 0.246 254 G HA3 -0.101 3.859 3.960 0.000 0.000 0.246 254 G C -0.413 174.417 174.900 -0.118 0.000 1.322 254 G CA -0.231 44.765 45.100 -0.173 0.000 0.898 254 G HN 0.690 nan 8.290 nan 0.000 0.573 255 A N -1.308 121.458 122.820 -0.088 0.000 2.549 255 A HA 0.736 5.056 4.320 0.000 0.000 0.297 255 A C -0.379 177.189 177.584 -0.028 0.000 1.061 255 A CA -0.367 51.639 52.037 -0.052 0.000 0.690 255 A CB 1.259 20.232 19.000 -0.044 0.000 1.287 255 A HN 1.257 nan 8.150 nan 0.000 0.402 256 I N 2.642 123.200 120.570 -0.020 0.000 2.312 256 I HA 0.269 4.439 4.170 0.000 0.000 0.291 256 I C 0.821 176.936 176.117 -0.002 0.000 1.031 256 I CA -0.236 61.057 61.300 -0.011 0.000 1.293 256 I CB 1.624 39.616 38.000 -0.013 0.000 1.403 256 I HN 0.543 nan 8.210 nan 0.000 0.484 257 V N 3.046 122.965 119.914 0.007 0.000 3.176 257 V HA 0.402 4.522 4.120 0.000 0.000 0.332 257 V C 0.307 176.408 176.094 0.011 0.000 1.414 257 V CA -0.383 61.926 62.300 0.015 0.000 1.133 257 V CB -0.297 31.548 31.823 0.035 0.000 1.088 257 V HN 0.785 nan 8.190 nan 0.000 0.473 258 R N 1.179 121.682 120.500 0.004 0.000 2.750 258 R HA 0.684 5.024 4.340 0.000 0.000 0.281 258 R C -0.958 175.339 176.300 -0.005 0.000 0.972 258 R CA -0.661 55.440 56.100 0.000 0.000 0.912 258 R CB 2.018 32.319 30.300 -0.000 0.000 1.187 258 R HN 0.381 nan 8.270 nan 0.000 0.464 259 K N 2.843 123.239 120.400 -0.007 0.000 2.318 259 K HA 0.349 4.669 4.320 0.000 0.000 0.249 259 K C -0.717 175.875 176.600 -0.012 0.000 0.942 259 K CA -1.082 55.198 56.287 -0.011 0.000 0.808 259 K CB 2.102 34.596 32.500 -0.010 0.000 1.189 259 K HN 0.637 nan 8.250 nan 0.000 0.428 260 R N 1.510 122.000 120.500 -0.017 0.000 2.640 260 R HA 0.002 4.342 4.340 0.000 0.000 0.270 260 R C -0.361 175.932 176.300 -0.013 0.000 1.024 260 R CA 0.619 56.709 56.100 -0.016 0.000 1.085 260 R CB -0.269 30.017 30.300 -0.022 0.000 0.963 260 R HN 0.897 nan 8.270 nan 0.000 0.426 261 N N -0.229 118.465 118.700 -0.010 0.000 2.955 261 N HA -0.242 4.498 4.740 0.000 0.000 0.230 261 N C -1.029 174.477 175.510 -0.007 0.000 0.891 261 N CA 1.503 54.548 53.050 -0.008 0.000 1.002 261 N CB -0.597 37.885 38.487 -0.009 0.000 1.063 261 N HN 0.743 nan 8.380 nan 0.000 0.601 262 Q N 1.132 120.928 119.800 -0.007 0.000 2.333 262 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 262 Q C -2.131 173.866 176.000 -0.005 0.000 0.989 262 Q CA -1.629 54.171 55.803 -0.006 0.000 0.842 262 Q CB 1.717 30.451 28.738 -0.006 0.000 1.262 262 Q HN 0.133 nan 8.270 nan 0.000 0.451 266 P HA 0.066 nan 4.420 nan 0.000 0.226 266 P C 0.843 178.123 177.300 -0.034 0.000 1.153 266 P CA 0.947 64.027 63.100 -0.033 0.000 0.777 266 P CB 0.188 31.860 31.700 -0.048 0.000 0.794 267 E N 0.664 120.851 120.200 -0.022 0.000 2.152 267 E HA -0.046 4.304 4.350 0.000 0.000 0.192 267 E C 2.257 178.859 176.600 0.003 0.000 0.983 267 E CA 1.330 57.721 56.400 -0.015 0.000 0.818 267 E CB -1.046 28.648 29.700 -0.011 0.000 0.758 267 E HN 0.219 nan 8.360 nan 0.000 0.467 268 A N 0.406 123.232 122.820 0.011 0.000 1.930 268 A HA -0.112 4.208 4.320 0.000 0.000 0.217 268 A C 2.395 180.011 177.584 0.054 0.000 1.175 268 A CA 1.114 53.167 52.037 0.027 0.000 0.627 268 A CB -0.545 18.467 19.000 0.021 0.000 0.815 268 A HN 0.149 nan 8.150 nan 0.000 0.443 269 V N 0.262 120.208 119.914 0.053 0.000 2.307 269 V HA -0.252 3.869 4.120 0.000 0.000 0.245 269 V C 2.665 178.846 176.094 0.145 0.000 1.045 269 V CA 2.257 64.624 62.300 0.112 0.000 1.024 269 V CB -0.806 31.052 31.823 0.059 0.000 0.651 269 V HN 0.705 nan 8.190 nan 0.000 0.449 270 R N 0.358 120.870 120.500 0.020 0.000 2.073 270 R HA -0.201 4.139 4.340 0.000 0.000 0.234 270 R C 1.837 178.198 176.300 0.102 0.000 1.134 270 R CA 2.180 58.278 56.100 -0.002 0.000 0.952 270 R CB -0.436 29.825 30.300 -0.065 0.000 0.850 270 R HN 0.483 nan 8.270 nan 0.000 0.433 271 D N -0.035 120.409 120.400 0.074 0.000 2.350 271 D HA -0.079 4.561 4.640 0.000 0.000 0.216 271 D C 0.390 176.747 176.300 0.096 0.000 0.968 271 D CA 0.955 54.999 54.000 0.074 0.000 0.894 271 D CB -0.108 40.718 40.800 0.042 0.000 0.909 271 D HN 0.364 nan 8.370 nan 0.000 0.520 272 N N -0.867 117.915 118.700 0.135 0.000 2.177 272 N HA 0.044 4.784 4.740 0.000 0.000 0.218 272 N C 1.052 176.653 175.510 0.151 0.000 1.182 272 N CA -0.394 52.723 53.050 0.111 0.000 0.882 272 N CB 0.351 38.885 38.487 0.077 0.000 1.052 272 N HN 0.178 nan 8.380 nan 0.000 0.519 273 W N 0.738 122.029 121.300 -0.015 0.000 2.321 273 W HA -0.237 4.424 4.660 0.000 0.000 0.306 273 W C 1.095 177.605 176.519 -0.015 0.000 1.217 273 W CA 1.151 58.488 57.345 -0.014 0.000 1.257 273 W CB 0.032 29.488 29.460 -0.005 0.000 1.145 273 W HN -0.079 nan 8.180 nan 0.000 0.509 274 V N 0.915 120.844 119.914 0.024 0.000 2.295 274 V HA -0.349 3.771 4.120 0.000 0.000 0.246 274 V C 2.392 178.398 176.094 -0.147 0.000 1.049 274 V CA 2.466 64.725 62.300 -0.069 0.000 1.024 274 V CB -0.989 30.839 31.823 0.008 0.000 0.648 274 V HN 0.126 nan 8.190 nan 0.000 0.447 275 K N -0.089 120.247 120.400 -0.106 0.000 2.057 275 K HA -0.153 4.167 4.320 0.000 0.000 0.207 275 K C 2.075 178.545 176.600 -0.216 0.000 1.049 275 K CA 1.709 57.921 56.287 -0.125 0.000 0.931 275 K CB -0.250 32.207 32.500 -0.072 0.000 0.714 275 K HN 0.432 nan 8.250 nan 0.000 0.440 276 I N 0.638 121.042 120.570 -0.277 0.000 2.286 276 I HA -0.307 3.863 4.170 0.000 0.000 0.248 276 I C 1.826 177.615 176.117 -0.547 0.000 1.115 276 I CA 0.833 61.900 61.300 -0.388 0.000 1.392 276 I CB -0.094 37.636 38.000 -0.449 0.000 1.065 276 I HN 0.307 nan 8.210 nan 0.000 0.418 277 C N 0.102 119.029 119.300 -0.621 0.000 2.697 277 C HA 0.082 4.542 4.460 0.000 0.000 0.267 277 C C 0.974 175.731 174.990 -0.389 0.000 1.278 277 C CA -0.653 58.028 59.018 -0.561 0.000 1.708 277 C CB -1.403 25.987 27.740 -0.584 0.000 1.860 277 C HN 0.365 nan 8.230 nan 0.000 0.589 278 D N 0.156 120.359 120.400 -0.328 0.000 2.338 278 D HA 0.092 4.732 4.640 0.000 0.000 0.255 278 D C 0.296 176.443 176.300 -0.255 0.000 1.237 278 D CA -0.336 53.553 54.000 -0.184 0.000 0.883 278 D CB 0.091 40.818 40.800 -0.122 0.000 1.087 278 D HN 0.344 nan 8.370 nan 0.000 0.485 279 F N 1.574 121.494 119.950 -0.050 0.000 2.804 279 F HA 0.068 4.595 4.527 0.000 0.000 0.303 279 F C 1.236 177.026 175.800 -0.017 0.000 1.154 279 F CA -0.117 57.866 58.000 -0.029 0.000 1.401 279 F CB -0.056 38.936 39.000 -0.013 0.000 1.106 279 F HN 0.144 nan 8.300 nan 0.000 0.568 280 S N 1.790 117.541 115.700 0.084 0.000 2.525 280 S HA -0.049 4.421 4.470 0.000 0.000 0.285 280 S C 0.552 175.175 174.600 0.038 0.000 1.283 280 S CA -0.239 57.996 58.200 0.058 0.000 1.072 280 S CB -0.150 63.065 63.200 0.025 0.000 0.867 280 S HN 0.436 nan 8.310 nan 0.000 0.492 281 N N -0.125 118.605 118.700 0.050 0.000 2.754 281 N HA -0.173 4.567 4.740 0.000 0.000 0.248 281 N C 0.030 175.565 175.510 0.042 0.000 1.093 281 N CA 0.840 53.913 53.050 0.038 0.000 0.699 281 N CB -1.551 36.947 38.487 0.017 0.000 1.016 281 N HN 0.859 nan 8.380 nan 0.000 0.552 282 A N 0.382 123.252 122.820 0.085 0.000 2.483 282 A HA 0.428 4.748 4.320 0.000 0.000 0.238 282 A C 1.091 178.723 177.584 0.081 0.000 1.070 282 A CA 0.393 52.489 52.037 0.099 0.000 0.770 282 A CB 0.362 19.524 19.000 0.270 0.000 1.008 282 A HN 0.523 nan 8.150 nan 0.000 0.497 283 S N 0.892 116.627 115.700 0.058 0.000 2.645 283 S HA 0.575 5.045 4.470 0.000 0.000 0.266 283 S C -0.346 174.303 174.600 0.081 0.000 1.258 283 S CA -0.477 57.754 58.200 0.051 0.000 0.990 283 S CB 0.734 63.950 63.200 0.027 0.000 0.967 283 S HN 0.455 nan 8.310 nan 0.000 0.556 284 K N 2.412 122.853 120.400 0.069 0.000 2.562 284 K HA 0.453 4.773 4.320 0.000 0.000 0.206 284 K C -2.591 174.053 176.600 0.073 0.000 1.033 284 K CA -2.241 54.097 56.287 0.085 0.000 1.029 284 K CB 0.852 33.392 32.500 0.065 0.000 1.393 284 K HN 0.527 nan 8.250 nan 0.000 0.539 285 P HA 0.107 nan 4.420 nan 0.000 0.268 285 P C -0.383 176.956 177.300 0.065 0.000 1.205 285 P CA -0.120 63.011 63.100 0.051 0.000 0.771 285 P CB 1.394 33.108 31.700 0.024 0.000 0.858 286 K N 0.294 120.720 120.400 0.043 0.000 2.464 286 K HA 0.151 4.471 4.320 0.000 0.000 0.206 286 K C 0.574 177.194 176.600 0.034 0.000 1.186 286 K CA 0.086 56.401 56.287 0.046 0.000 0.990 286 K CB 0.644 33.166 32.500 0.036 0.000 1.003 286 K HN 0.649 nan 8.250 nan 0.000 0.562 287 S N -1.087 114.625 115.700 0.019 0.000 2.607 287 S HA 0.318 4.788 4.470 0.000 0.000 0.273 287 S C 0.475 175.074 174.600 -0.002 0.000 1.148 287 S CA -0.926 57.281 58.200 0.011 0.000 0.833 287 S CB 1.267 64.474 63.200 0.012 0.000 1.130 287 S HN 0.107 nan 8.310 nan 0.000 0.470 288 I N 1.041 121.607 120.570 -0.006 0.000 2.493 288 I HA -0.184 3.986 4.170 0.000 0.000 0.254 288 I C 2.200 178.309 176.117 -0.014 0.000 1.160 288 I CA 1.452 62.742 61.300 -0.016 0.000 1.445 288 I CB -0.165 37.825 38.000 -0.017 0.000 1.086 288 I HN 0.808 nan 8.210 nan 0.000 0.433 289 Q N 0.560 120.356 119.800 -0.007 0.000 2.050 289 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 289 Q C 2.090 178.085 176.000 -0.008 0.000 0.980 289 Q CA 2.149 57.948 55.803 -0.006 0.000 0.840 289 Q CB -0.287 28.450 28.738 -0.002 0.000 0.898 289 Q HN 0.519 nan 8.270 nan 0.000 0.424 290 E N -0.255 119.941 120.200 -0.006 0.000 2.077 290 E HA -0.224 4.126 4.350 0.000 0.000 0.193 290 E C 2.029 178.622 176.600 -0.012 0.000 0.989 290 E CA 1.253 57.649 56.400 -0.006 0.000 0.800 290 E CB -0.079 29.620 29.700 -0.001 0.000 0.746 290 E HN 0.267 nan 8.360 nan 0.000 0.452 291 S N -0.668 115.021 115.700 -0.018 0.000 2.348 291 S HA -0.152 4.318 4.470 0.000 0.000 0.221 291 S C 2.061 176.647 174.600 -0.024 0.000 1.033 291 S CA 1.970 60.154 58.200 -0.028 0.000 1.010 291 S CB -0.483 62.692 63.200 -0.041 0.000 0.891 291 S HN 0.322 nan 8.310 nan 0.000 0.442 292 T N 0.897 115.439 114.554 -0.021 0.000 2.720 292 T HA -0.024 4.327 4.350 0.000 0.000 0.268 292 T C 1.822 176.514 174.700 -0.013 0.000 1.037 292 T CA 1.372 63.462 62.100 -0.017 0.000 1.144 292 T CB -1.038 67.821 68.868 -0.015 0.000 0.864 292 T HN 0.591 nan 8.240 nan 0.000 0.444 293 G N 0.763 109.555 108.800 -0.012 0.000 2.422 293 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 293 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 293 G C 1.699 176.594 174.900 -0.008 0.000 1.146 293 G CA 0.979 46.072 45.100 -0.011 0.000 0.769 293 G HN 0.567 nan 8.290 nan 0.000 0.547 294 G N 0.977 109.771 108.800 -0.009 0.000 2.408 294 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 294 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 294 G C 1.650 176.548 174.900 -0.004 0.000 1.150 294 G CA 0.758 45.854 45.100 -0.008 0.000 0.776 294 G HN 0.314 nan 8.290 nan 0.000 0.542 295 I N 1.085 121.650 120.570 -0.008 0.000 2.226 295 I HA -0.082 4.088 4.170 0.000 0.000 0.245 295 I C 2.757 178.878 176.117 0.006 0.000 1.100 295 I CA 0.933 62.230 61.300 -0.005 0.000 1.374 295 I CB -0.829 37.165 38.000 -0.011 0.000 1.057 295 I HN 0.193 nan 8.210 nan 0.000 0.413 296 I N 0.533 121.107 120.570 0.006 0.000 2.315 296 I HA -0.255 3.915 4.170 0.000 0.000 0.248 296 I C 2.533 178.672 176.117 0.038 0.000 1.117 296 I CA 1.053 62.362 61.300 0.015 0.000 1.404 296 I CB -0.297 37.703 38.000 0.001 0.000 1.071 296 I HN 0.163 nan 8.210 nan 0.000 0.419 297 E N 1.184 121.403 120.200 0.031 0.000 2.072 297 E HA -0.146 4.204 4.350 0.000 0.000 0.191 297 E C 2.159 178.808 176.600 0.083 0.000 0.985 297 E CA 1.268 57.705 56.400 0.061 0.000 0.801 297 E CB -0.265 29.456 29.700 0.035 0.000 0.750 297 E HN 0.211 nan 8.360 nan 0.000 0.452 298 V N 0.652 120.591 119.914 0.042 0.000 2.287 298 V HA -0.250 3.870 4.120 0.000 0.000 0.248 298 V C 2.455 178.566 176.094 0.029 0.000 1.053 298 V CA 1.752 64.067 62.300 0.025 0.000 1.027 298 V CB -0.579 31.248 31.823 0.007 0.000 0.646 298 V HN 0.315 nan 8.190 nan 0.000 0.447 299 L N -0.346 120.900 121.223 0.039 0.000 2.042 299 L HA -0.231 4.109 4.340 0.000 0.000 0.210 299 L C 2.494 179.397 176.870 0.055 0.000 1.076 299 L CA 2.281 57.143 54.840 0.037 0.000 0.749 299 L CB -0.917 41.165 42.059 0.039 0.000 0.893 299 L HN 0.511 nan 8.230 nan 0.000 0.432 300 H N -0.477 118.588 119.070 -0.007 0.000 2.389 300 H HA -0.135 4.421 4.556 0.000 0.000 0.299 300 H C 2.063 177.387 175.328 -0.006 0.000 1.081 300 H CA 1.644 57.688 56.048 -0.006 0.000 1.345 300 H CB 0.356 30.114 29.762 -0.006 0.000 1.393 300 H HN 0.364 nan 8.280 nan 0.000 0.520 301 K N 0.262 120.616 120.400 -0.076 0.000 2.057 301 K HA -0.085 4.235 4.320 0.000 0.000 0.207 301 K C 2.409 178.934 176.600 -0.124 0.000 1.049 301 K CA 1.362 57.575 56.287 -0.124 0.000 0.931 301 K CB 0.097 32.580 32.500 -0.028 0.000 0.714 301 K HN 0.274 nan 8.250 nan 0.000 0.440 302 I N 1.446 121.972 120.570 -0.073 0.000 2.226 302 I HA -0.275 3.895 4.170 0.000 0.000 0.245 302 I C 1.683 177.755 176.117 -0.074 0.000 1.100 302 I CA 1.199 62.464 61.300 -0.057 0.000 1.374 302 I CB -0.224 37.758 38.000 -0.030 0.000 1.057 302 I HN 0.145 nan 8.210 nan 0.000 0.413 303 D N 0.778 121.123 120.400 -0.092 0.000 2.264 303 D HA 0.042 4.682 4.640 0.000 0.000 0.208 303 D C 0.960 177.182 176.300 -0.130 0.000 0.966 303 D CA 1.237 55.184 54.000 -0.088 0.000 0.864 303 D CB 0.245 41.011 40.800 -0.058 0.000 0.933 303 D HN 0.507 nan 8.370 nan 0.000 0.499 304 S N 0.000 115.576 115.700 -0.206 0.000 2.498 304 S HA 0.000 4.470 4.470 0.000 0.000 0.327 304 S CA 0.000 nan 58.200 nan 0.000 1.107 304 S CB 0.000 nan 63.200 nan 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517