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 2e2m_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.019 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 I N 2.220 122.813 120.570 0.038 0.000 2.499 5 I HA 0.810 4.979 4.170 -0.000 0.000 0.296 5 I C -2.497 173.664 176.117 0.073 0.000 0.992 5 I CA -2.016 59.338 61.300 0.090 0.000 1.297 5 I CB 0.015 38.098 38.000 0.138 0.000 1.410 5 I HN 0.270 nan 8.210 nan 0.000 0.507 6 P HA 0.407 nan 4.420 nan 0.000 0.282 6 P C -0.590 176.776 177.300 0.110 0.000 1.262 6 P CA -0.305 62.831 63.100 0.060 0.000 0.773 6 P CB 0.770 32.470 31.700 -0.001 0.000 0.879 7 L N 2.641 123.907 121.223 0.071 0.000 2.479 7 L HA 0.285 4.625 4.340 -0.000 0.000 0.248 7 L C 0.987 177.900 176.870 0.071 0.000 1.205 7 L CA -0.873 54.009 54.840 0.070 0.000 0.817 7 L CB 0.021 42.105 42.059 0.041 0.000 1.162 7 L HN 0.262 nan 8.230 nan 0.000 0.486 8 I N 0.917 121.522 120.570 0.060 0.000 2.668 8 I HA 0.075 4.244 4.170 -0.000 0.000 0.285 8 I C 1.171 177.307 176.117 0.032 0.000 1.168 8 I CA 1.076 62.404 61.300 0.047 0.000 1.424 8 I CB 0.033 38.055 38.000 0.036 0.000 1.377 8 I HN 0.887 nan 8.210 nan 0.000 0.560 9 G N 4.011 112.827 108.800 0.025 0.000 2.232 9 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 9 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 9 G C 0.117 175.025 174.900 0.014 0.000 0.996 9 G CA -0.532 44.576 45.100 0.012 0.000 0.626 9 G HN 0.615 nan 8.290 nan 0.000 0.509 10 E N 1.043 121.258 120.200 0.026 0.000 2.354 10 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 10 E C 0.674 177.294 176.600 0.033 0.000 1.036 10 E CA -0.647 55.767 56.400 0.022 0.000 0.876 10 E CB 0.900 30.611 29.700 0.020 0.000 1.009 10 E HN 0.302 nan 8.360 nan 0.000 0.416 11 R N 2.691 123.209 120.500 0.028 0.000 2.537 11 R HA 0.018 4.358 4.340 -0.000 0.000 0.280 11 R C -0.424 175.927 176.300 0.085 0.000 1.058 11 R CA -0.224 55.911 56.100 0.057 0.000 1.057 11 R CB 0.296 30.623 30.300 0.045 0.000 0.973 11 R HN 0.439 nan 8.270 nan 0.000 0.438 12 F N 6.431 126.381 119.950 -0.000 0.000 2.608 12 F HA 0.086 4.613 4.527 -0.000 0.000 0.380 12 F C -1.646 174.156 175.800 0.002 0.000 1.083 12 F CA -1.175 56.828 58.000 0.004 0.000 1.266 12 F CB 0.462 39.502 39.000 0.068 0.000 1.076 12 F HN 0.481 nan 8.300 nan 0.000 0.574 13 P HA -0.055 nan 4.420 nan 0.000 0.264 13 P C -1.132 176.135 177.300 -0.056 0.000 1.193 13 P CA 0.126 63.071 63.100 -0.258 0.000 0.763 13 P CB 0.463 31.921 31.700 -0.404 0.000 0.810 14 E N 4.077 124.278 120.200 0.003 0.000 2.159 14 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 14 E C -0.264 176.349 176.600 0.022 0.000 1.138 14 E CA 0.197 56.625 56.400 0.046 0.000 0.915 14 E CB -0.385 29.331 29.700 0.027 0.000 1.028 14 E HN 0.316 nan 8.360 nan 0.000 0.423 15 M N 1.625 121.256 119.600 0.051 0.000 2.531 15 M HA 0.566 5.046 4.480 -0.000 0.000 0.286 15 M C -0.873 175.437 176.300 0.017 0.000 1.232 15 M CA -0.965 54.350 55.300 0.025 0.000 0.877 15 M CB 2.146 34.757 32.600 0.019 0.000 1.726 15 M HN -0.033 nan 8.290 nan 0.000 0.463 16 E N 2.726 122.925 120.200 -0.003 0.000 2.109 16 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 16 E C -1.049 175.539 176.600 -0.021 0.000 0.954 16 E CA -0.306 56.082 56.400 -0.020 0.000 0.779 16 E CB 2.157 31.844 29.700 -0.022 0.000 1.093 16 E HN 0.662 nan 8.360 nan 0.000 0.401 17 V N 0.741 120.633 119.914 -0.038 0.000 2.815 17 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 17 V C 0.058 176.120 176.094 -0.053 0.000 1.064 17 V CA -0.724 61.556 62.300 -0.034 0.000 0.952 17 V CB 1.962 33.767 31.823 -0.031 0.000 1.020 17 V HN 0.426 nan 8.190 nan 0.000 0.439 18 T N 3.356 117.889 114.554 -0.034 0.000 2.758 18 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 18 T C 0.254 174.936 174.700 -0.030 0.000 0.981 18 T CA 0.012 62.088 62.100 -0.039 0.000 0.965 18 T CB 1.078 69.927 68.868 -0.031 0.000 0.927 18 T HN 1.214 nan 8.240 nan 0.000 0.448 19 T N -1.175 113.351 114.554 -0.046 0.000 2.905 19 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 19 T C 0.520 175.222 174.700 0.004 0.000 1.031 19 T CA -0.867 61.212 62.100 -0.035 0.000 1.002 19 T CB 1.311 70.126 68.868 -0.089 0.000 1.200 19 T HN 0.440 nan 8.240 nan 0.000 0.560 20 D N -1.665 118.762 120.400 0.044 0.000 2.328 20 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 20 D C 0.913 177.328 176.300 0.191 0.000 1.066 20 D CA 0.391 54.448 54.000 0.095 0.000 0.861 20 D CB -0.545 40.331 40.800 0.127 0.000 0.912 20 D HN 0.812 nan 8.370 nan 0.000 0.521 21 H N -0.939 118.089 119.070 -0.070 0.000 2.755 21 H HA 0.411 4.967 4.556 -0.000 0.000 0.273 21 H C 0.981 176.257 175.328 -0.086 0.000 1.055 21 H CA -0.020 55.986 56.048 -0.071 0.000 1.191 21 H CB 1.263 30.984 29.762 -0.068 0.000 1.536 21 H HN 0.314 nan 8.280 nan 0.000 0.529 22 G N 0.687 109.498 108.800 0.018 0.000 2.280 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.277 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.277 22 G C -1.399 173.454 174.900 -0.079 0.000 1.288 22 G CA -0.503 44.572 45.100 -0.042 0.000 1.075 22 G HN 0.037 nan 8.290 nan 0.000 0.480 23 V N 1.427 121.283 119.914 -0.097 0.000 2.370 23 V HA 0.687 4.807 4.120 -0.000 0.000 0.283 23 V C 0.618 176.605 176.094 -0.180 0.000 1.023 23 V CA -0.130 62.102 62.300 -0.113 0.000 0.857 23 V CB 0.625 32.403 31.823 -0.076 0.000 0.985 23 V HN 1.032 nan 8.190 nan 0.000 0.443 24 I N 1.266 121.700 120.570 -0.227 0.000 2.730 24 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 24 I C -0.662 175.326 176.117 -0.214 0.000 1.089 24 I CA -1.108 59.990 61.300 -0.336 0.000 1.041 24 I CB 2.210 39.796 38.000 -0.689 0.000 1.235 24 I HN 0.438 nan 8.210 nan 0.000 0.423 25 K N 4.671 124.970 120.400 -0.169 0.000 2.183 25 K HA 0.652 4.971 4.320 -0.000 0.000 0.274 25 K C -1.427 175.115 176.600 -0.097 0.000 1.009 25 K CA -0.560 55.672 56.287 -0.092 0.000 0.888 25 K CB 1.332 33.801 32.500 -0.051 0.000 1.078 25 K HN 0.656 nan 8.250 nan 0.000 0.459 26 L N 6.566 127.766 121.223 -0.039 0.000 2.317 26 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 26 L C -1.660 175.291 176.870 0.136 0.000 1.024 26 L CA -1.973 52.854 54.840 -0.021 0.000 0.810 26 L CB 1.963 44.037 42.059 0.024 0.000 1.240 26 L HN 0.640 nan 8.230 nan 0.000 0.427 27 P HA 0.076 nan 4.420 nan 0.000 0.262 27 P C 0.238 177.538 177.300 -0.001 0.000 1.304 27 P CA 0.012 63.129 63.100 0.029 0.000 0.859 27 P CB 0.383 32.227 31.700 0.241 0.000 1.310 28 D N 0.231 120.629 120.400 -0.003 0.000 2.192 28 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 28 D C 1.827 178.079 176.300 -0.079 0.000 1.007 28 D CA 1.642 55.628 54.000 -0.023 0.000 0.859 28 D CB -1.226 39.563 40.800 -0.018 0.000 0.936 28 D HN 0.317 nan 8.370 nan 0.000 0.447 29 H N -1.250 117.655 119.070 -0.275 0.000 2.426 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 29 H C 1.412 176.430 175.328 -0.516 0.000 1.107 29 H CA 1.679 57.457 56.048 -0.450 0.000 1.298 29 H CB -0.200 29.157 29.762 -0.676 0.000 1.377 29 H HN 0.363 nan 8.280 nan 0.000 0.519 30 Y N -2.106 118.065 120.300 -0.215 0.000 2.509 30 Y HA 0.074 4.623 4.550 -0.000 0.000 0.270 30 Y C 2.468 178.326 175.900 -0.070 0.000 1.103 30 Y CA 0.349 58.343 58.100 -0.178 0.000 1.278 30 Y CB 0.373 38.745 38.460 -0.147 0.000 1.087 30 Y HN 0.037 nan 8.280 nan 0.000 0.542 31 V N -0.788 119.163 119.914 0.063 0.000 2.307 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 31 V C 2.135 178.228 176.094 -0.001 0.000 1.045 31 V CA 2.183 64.508 62.300 0.040 0.000 1.024 31 V CB -0.742 31.101 31.823 0.033 0.000 0.651 31 V HN 0.321 nan 8.190 nan 0.000 0.449 32 S N -0.317 115.356 115.700 -0.046 0.000 2.402 32 S HA -0.305 4.165 4.470 -0.000 0.000 0.233 32 S C 1.867 176.433 174.600 -0.057 0.000 1.030 32 S CA 1.650 59.815 58.200 -0.059 0.000 1.003 32 S CB -0.329 62.816 63.200 -0.091 0.000 0.813 32 S HN 0.698 nan 8.310 nan 0.000 0.477 33 Q N -0.239 119.517 119.800 -0.073 0.000 2.424 33 Q HA 0.246 4.586 4.340 -0.000 0.000 0.204 33 Q C 1.173 177.188 176.000 0.025 0.000 0.933 33 Q CA 0.301 56.079 55.803 -0.041 0.000 0.929 33 Q CB 0.203 28.898 28.738 -0.072 0.000 1.037 33 Q HN 0.588 nan 8.270 nan 0.000 0.511 34 G N 1.891 110.718 108.800 0.046 0.000 2.272 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 34 G C -0.391 174.595 174.900 0.144 0.000 1.067 34 G CA 0.276 45.424 45.100 0.080 0.000 0.902 34 G HN 0.146 nan 8.290 nan 0.000 0.500 35 K N -1.200 119.307 120.400 0.178 0.000 2.371 35 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 35 K C -0.225 176.569 176.600 0.323 0.000 0.934 35 K CA -1.045 55.401 56.287 0.265 0.000 0.798 35 K CB 1.363 33.996 32.500 0.222 0.000 1.204 35 K HN 0.106 nan 8.250 nan 0.000 0.427 36 W N 2.967 124.302 121.300 0.059 0.000 2.150 36 W HA 0.210 4.870 4.660 0.000 0.000 0.341 36 W C 0.183 176.696 176.519 -0.010 0.000 1.276 36 W CA 0.082 57.434 57.345 0.011 0.000 1.238 36 W CB 0.079 29.524 29.460 -0.025 0.000 1.128 36 W HN 0.396 nan 8.180 nan 0.000 0.581 37 F N -0.122 119.769 119.950 -0.097 0.000 2.578 37 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 37 F C -1.471 174.174 175.800 -0.258 0.000 1.094 37 F CA -1.670 56.101 58.000 -0.381 0.000 0.923 37 F CB 0.677 39.078 39.000 -0.999 0.000 1.230 37 F HN -0.056 nan 8.300 nan 0.000 0.450 38 V N 4.775 124.559 119.914 -0.216 0.000 2.370 38 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 38 V C -0.493 175.471 176.094 -0.217 0.000 1.029 38 V CA -0.621 61.566 62.300 -0.189 0.000 0.870 38 V CB 1.396 33.168 31.823 -0.085 0.000 0.984 38 V HN 0.861 nan 8.190 nan 0.000 0.451 39 L N 7.435 128.567 121.223 -0.151 0.000 2.280 39 L HA 0.674 5.014 4.340 -0.000 0.000 0.287 39 L C -0.859 175.982 176.870 -0.049 0.000 1.023 39 L CA -0.371 54.365 54.840 -0.174 0.000 0.819 39 L CB 0.607 42.685 42.059 0.032 0.000 1.212 39 L HN 0.662 nan 8.230 nan 0.000 0.420 40 F N 1.771 121.642 119.950 -0.133 0.000 2.522 40 F HA 0.802 5.329 4.527 -0.000 0.000 0.324 40 F C -0.204 175.518 175.800 -0.131 0.000 1.077 40 F CA -0.834 57.075 58.000 -0.152 0.000 0.944 40 F CB 1.308 40.136 39.000 -0.287 0.000 1.175 40 F HN 0.212 nan 8.300 nan 0.000 0.468 41 S N 1.078 116.769 115.700 -0.015 0.000 2.568 41 S HA 0.583 5.053 4.470 -0.000 0.000 0.302 41 S C -1.283 173.155 174.600 -0.270 0.000 1.082 41 S CA -0.763 57.424 58.200 -0.022 0.000 1.009 41 S CB 1.166 64.444 63.200 0.131 0.000 1.069 41 S HN 0.674 nan 8.310 nan 0.000 0.500 42 H N 0.967 120.203 119.070 0.276 0.000 2.894 42 H HA 0.268 4.824 4.556 -0.000 0.000 0.367 42 H C -2.173 173.270 175.328 0.191 0.000 1.144 42 H CA -1.700 54.505 56.048 0.261 0.000 1.180 42 H CB 1.913 31.879 29.762 0.340 0.000 1.758 42 H HN 0.323 nan 8.280 nan 0.000 0.541 43 P HA -0.077 nan 4.420 nan 0.000 0.215 43 P C 0.225 177.591 177.300 0.110 0.000 1.157 43 P CA 1.184 64.376 63.100 0.153 0.000 0.868 43 P CB 0.839 32.631 31.700 0.154 0.000 0.788 44 A N -1.468 121.403 122.820 0.086 0.000 2.599 44 A HA 0.524 4.844 4.320 -0.000 0.000 0.290 44 A C -1.381 176.081 177.584 -0.204 0.000 1.101 44 A CA -0.602 51.427 52.037 -0.012 0.000 0.674 44 A CB 0.463 19.437 19.000 -0.044 0.000 1.277 44 A HN -0.153 nan 8.150 nan 0.000 0.419 45 D N -0.784 119.427 120.400 -0.315 0.000 2.383 45 D HA 0.581 5.221 4.640 -0.000 0.000 0.248 45 D C -0.079 175.638 176.300 -0.972 0.000 1.170 45 D CA 0.181 53.635 54.000 -0.910 0.000 0.977 45 D CB -0.068 40.480 40.800 -0.420 0.000 1.120 45 D HN 0.474 nan 8.370 nan 0.000 0.481 46 F N -1.127 117.688 119.950 -1.892 0.000 3.027 46 F HA -0.231 4.296 4.527 -0.000 0.000 0.276 46 F C 0.286 175.641 175.800 -0.741 0.000 0.967 46 F CA 0.540 57.809 58.000 -1.219 0.000 0.929 46 F CB -1.963 36.593 39.000 -0.740 0.000 0.873 46 F HN 0.152 nan 8.300 nan 0.000 0.787 47 T N -2.293 111.906 114.554 -0.591 0.000 2.841 47 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 47 T C -1.187 173.454 174.700 -0.098 0.000 1.000 47 T CA -1.702 60.248 62.100 -0.250 0.000 0.977 47 T CB 2.784 71.544 68.868 -0.179 0.000 0.979 47 T HN -0.141 nan 8.240 nan 0.000 0.446 48 P HA -0.049 nan 4.420 nan 0.000 0.214 48 P C 1.069 178.410 177.300 0.068 0.000 1.162 48 P CA 0.428 63.541 63.100 0.022 0.000 0.879 48 P CB -0.126 31.582 31.700 0.013 0.000 0.786 52 T N 1.471 116.113 114.554 0.146 0.000 2.788 52 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 52 T C 1.558 176.360 174.700 0.170 0.000 1.044 52 T CA 1.828 64.017 62.100 0.148 0.000 1.139 52 T CB -0.341 68.594 68.868 0.112 0.000 0.867 52 T HN 0.466 nan 8.240 nan 0.000 0.454 53 E N 0.267 120.593 120.200 0.209 0.000 2.077 53 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 53 E C 1.890 178.781 176.600 0.486 0.000 0.989 53 E CA 1.003 57.574 56.400 0.284 0.000 0.800 53 E CB -0.292 29.631 29.700 0.371 0.000 0.746 53 E HN 0.424 nan 8.360 nan 0.000 0.452 54 F N 0.624 120.682 119.950 0.180 0.000 2.126 54 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 54 F C 2.308 178.253 175.800 0.241 0.000 1.096 54 F CA 0.770 58.907 58.000 0.228 0.000 1.255 54 F CB -0.945 38.002 39.000 -0.089 0.000 0.997 54 F HN -0.110 nan 8.300 nan 0.000 0.479 55 V N -1.231 118.883 119.914 0.333 0.000 2.295 55 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 55 V C 2.553 178.762 176.094 0.193 0.000 1.049 55 V CA 1.944 64.374 62.300 0.216 0.000 1.024 55 V CB -1.101 30.821 31.823 0.166 0.000 0.648 55 V HN 0.403 nan 8.190 nan 0.000 0.447 56 S N -0.611 115.179 115.700 0.150 0.000 2.370 56 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 56 S C 1.891 176.499 174.600 0.013 0.000 1.033 56 S CA 1.908 60.128 58.200 0.033 0.000 1.011 56 S CB -0.445 62.708 63.200 -0.078 0.000 0.852 56 S HN 0.503 nan 8.310 nan 0.000 0.457 57 F N 1.614 121.590 119.950 0.042 0.000 2.102 57 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 57 F C 2.670 178.602 175.800 0.219 0.000 1.105 57 F CA 1.105 59.104 58.000 -0.001 0.000 1.239 57 F CB -0.703 38.072 39.000 -0.374 0.000 0.991 57 F HN 0.287 nan 8.300 nan 0.000 0.474 58 A N 0.039 123.171 122.820 0.520 0.000 1.933 58 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 58 A C 2.156 179.920 177.584 0.300 0.000 1.175 58 A CA 1.441 53.729 52.037 0.419 0.000 0.628 58 A CB -0.605 18.526 19.000 0.217 0.000 0.814 58 A HN 0.330 nan 8.150 nan 0.000 0.444 59 R N -1.085 119.551 120.500 0.226 0.000 2.276 59 R HA 0.064 4.404 4.340 -0.000 0.000 0.203 59 R C 1.142 177.549 176.300 0.180 0.000 1.017 59 R CA 0.725 56.925 56.100 0.167 0.000 1.010 59 R CB -0.038 30.329 30.300 0.111 0.000 0.900 59 R HN 0.399 nan 8.270 nan 0.000 0.469 60 R N -0.747 119.894 120.500 0.235 0.000 2.507 60 R HA 0.052 4.392 4.340 -0.000 0.000 0.298 60 R C 0.816 177.352 176.300 0.394 0.000 0.999 60 R CA -0.191 56.041 56.100 0.221 0.000 1.082 60 R CB 0.155 30.537 30.300 0.136 0.000 1.246 60 R HN 0.163 nan 8.270 nan 0.000 0.553 61 Y N 1.623 122.099 120.300 0.294 0.000 2.128 61 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 61 Y C 2.159 178.208 175.900 0.249 0.000 1.154 61 Y CA 1.953 60.238 58.100 0.309 0.000 1.149 61 Y CB 0.218 38.822 38.460 0.239 0.000 0.976 61 Y HN -0.009 nan 8.280 nan 0.000 0.505 62 E N 0.267 120.597 120.200 0.218 0.000 2.150 62 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 62 E C 1.593 178.202 176.600 0.015 0.000 0.985 62 E CA 1.604 58.057 56.400 0.089 0.000 0.814 62 E CB -0.307 29.473 29.700 0.133 0.000 0.752 62 E HN 0.513 nan 8.360 nan 0.000 0.466 63 D N -0.977 119.430 120.400 0.011 0.000 2.144 63 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 63 D C 1.399 177.572 176.300 -0.212 0.000 0.978 63 D CA 0.807 54.751 54.000 -0.094 0.000 0.833 63 D CB -0.220 40.485 40.800 -0.159 0.000 0.961 63 D HN 0.252 nan 8.370 nan 0.000 0.470 64 F N 0.729 120.606 119.950 -0.122 0.000 2.163 64 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 64 F C 2.548 178.240 175.800 -0.180 0.000 1.094 64 F CA 0.592 58.498 58.000 -0.157 0.000 1.290 64 F CB 0.008 38.924 39.000 -0.140 0.000 1.017 64 F HN -0.158 nan 8.300 nan 0.000 0.483 65 Q N 0.169 119.922 119.800 -0.078 0.000 2.119 65 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 65 Q C 2.279 178.250 176.000 -0.049 0.000 0.972 65 Q CA 1.129 56.858 55.803 -0.123 0.000 0.847 65 Q CB -0.508 28.091 28.738 -0.231 0.000 0.903 65 Q HN 0.397 nan 8.270 nan 0.000 0.433 66 R N 0.304 120.779 120.500 -0.042 0.000 2.120 66 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 66 R C 1.821 178.098 176.300 -0.037 0.000 1.123 66 R CA 0.701 56.785 56.100 -0.026 0.000 0.975 66 R CB 0.018 30.308 30.300 -0.017 0.000 0.866 66 R HN 0.187 nan 8.270 nan 0.000 0.446 67 L N -0.495 120.691 121.223 -0.063 0.000 2.592 67 L HA 0.231 4.571 4.340 -0.000 0.000 0.227 67 L C 0.853 177.662 176.870 -0.102 0.000 1.127 67 L CA 0.356 55.133 54.840 -0.105 0.000 0.884 67 L CB 0.527 42.485 42.059 -0.167 0.000 1.065 67 L HN 0.481 nan 8.230 nan 0.000 0.457 68 G N 0.860 109.641 108.800 -0.030 0.000 2.198 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 68 G C -0.066 174.883 174.900 0.082 0.000 1.042 68 G CA 0.134 45.251 45.100 0.028 0.000 0.791 68 G HN 0.139 nan 8.290 nan 0.000 0.502 69 V N 0.454 120.412 119.914 0.074 0.000 2.417 69 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 69 V C -0.268 175.865 176.094 0.064 0.000 1.024 69 V CA -1.095 61.290 62.300 0.141 0.000 0.861 69 V CB 1.811 33.779 31.823 0.243 0.000 0.985 69 V HN 0.225 nan 8.190 nan 0.000 0.436 70 D N 3.859 124.263 120.400 0.007 0.000 2.193 70 D HA 0.616 5.256 4.640 -0.000 0.000 0.249 70 D C -0.359 175.810 176.300 -0.219 0.000 1.034 70 D CA -0.151 53.802 54.000 -0.078 0.000 0.902 70 D CB 2.047 42.811 40.800 -0.061 0.000 1.182 70 D HN 0.329 nan 8.370 nan 0.000 0.436 71 L N 1.903 123.006 121.223 -0.200 0.000 2.317 71 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 71 L C -0.181 176.462 176.870 -0.378 0.000 1.024 71 L CA -0.782 53.828 54.840 -0.384 0.000 0.810 71 L CB 1.652 43.385 42.059 -0.544 0.000 1.240 71 L HN 0.210 nan 8.230 nan 0.000 0.427 72 I N 1.082 121.265 120.570 -0.645 0.000 2.607 72 I HA 0.634 4.803 4.170 -0.000 0.000 0.290 72 I C -0.133 175.282 176.117 -1.170 0.000 1.129 72 I CA -0.181 60.757 61.300 -0.603 0.000 1.042 72 I CB 1.977 39.773 38.000 -0.340 0.000 1.242 72 I HN 0.618 nan 8.210 nan 0.000 0.421 73 G N 6.010 114.310 108.800 -0.834 0.000 2.488 73 G HA2 0.668 4.628 3.960 -0.000 0.000 0.318 73 G HA3 0.668 4.628 3.960 -0.000 0.000 0.318 73 G C -1.780 172.943 174.900 -0.296 0.000 1.188 73 G CA -0.479 44.163 45.100 -0.765 0.000 0.944 73 G HN 0.514 nan 8.290 nan 0.000 0.495 74 L N -0.005 121.219 121.223 0.003 0.000 2.493 74 L HA 0.778 5.118 4.340 -0.000 0.000 0.265 74 L C -0.568 176.484 176.870 0.304 0.000 0.954 74 L CA -0.590 54.308 54.840 0.097 0.000 0.844 74 L CB 2.103 44.197 42.059 0.057 0.000 1.302 74 L HN 0.666 nan 8.230 nan 0.000 0.405 75 S N 2.992 118.858 115.700 0.276 0.000 2.543 75 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 75 S C -1.130 173.670 174.600 0.334 0.000 1.148 75 S CA -0.520 57.907 58.200 0.379 0.000 0.914 75 S CB 1.550 65.069 63.200 0.532 0.000 1.096 75 S HN 0.459 nan 8.310 nan 0.000 0.471 76 V N 5.038 125.090 119.914 0.230 0.000 2.055 76 V HA 0.380 4.500 4.120 -0.000 0.000 0.248 76 V C -0.141 176.022 176.094 0.114 0.000 1.476 76 V CA 0.328 62.717 62.300 0.147 0.000 1.417 76 V CB -1.125 30.751 31.823 0.088 0.000 1.465 76 V HN 0.712 nan 8.190 nan 0.000 0.502 77 D N 0.380 120.853 120.400 0.122 0.000 2.639 77 D HA 0.296 4.935 4.640 -0.000 0.000 0.271 77 D C -0.210 175.999 176.300 -0.152 0.000 1.254 77 D CA -0.299 53.688 54.000 -0.022 0.000 0.810 77 D CB 2.432 43.195 40.800 -0.061 0.000 1.351 77 D HN 0.419 nan 8.370 nan 0.000 0.427 78 S N -0.751 114.870 115.700 -0.132 0.000 2.580 78 S HA 0.038 4.508 4.470 -0.000 0.000 0.266 78 S C 1.286 175.691 174.600 -0.325 0.000 1.354 78 S CA -0.457 57.683 58.200 -0.100 0.000 1.008 78 S CB 1.216 64.499 63.200 0.138 0.000 0.898 78 S HN 0.325 nan 8.310 nan 0.000 0.555 79 V N 1.733 121.467 119.914 -0.300 0.000 2.515 79 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 79 V C 1.720 177.661 176.094 -0.256 0.000 1.058 79 V CA 1.731 63.861 62.300 -0.284 0.000 1.064 79 V CB -1.126 30.469 31.823 -0.379 0.000 0.675 79 V HN 0.842 nan 8.190 nan 0.000 0.461 80 F N 0.328 120.289 119.950 0.018 0.000 2.234 80 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 80 F C 2.661 178.509 175.800 0.080 0.000 1.087 80 F CA 1.397 59.428 58.000 0.053 0.000 1.340 80 F CB -0.882 38.142 39.000 0.040 0.000 1.031 80 F HN 0.087 nan 8.300 nan 0.000 0.500 81 S N -0.970 114.834 115.700 0.173 0.000 2.368 81 S HA -0.162 4.307 4.470 -0.000 0.000 0.224 81 S C 1.841 176.574 174.600 0.222 0.000 1.029 81 S CA 1.039 59.346 58.200 0.178 0.000 0.988 81 S CB -0.422 62.807 63.200 0.048 0.000 0.838 81 S HN 0.388 nan 8.310 nan 0.000 0.462 82 H N 1.437 120.649 119.070 0.236 0.000 2.319 82 H HA 0.022 4.577 4.556 -0.000 0.000 0.299 82 H C 2.153 177.594 175.328 0.189 0.000 1.092 82 H CA 1.210 57.409 56.048 0.252 0.000 1.302 82 H CB -0.744 29.125 29.762 0.179 0.000 1.373 82 H HN 0.378 nan 8.280 nan 0.000 0.497 83 I N 0.651 121.384 120.570 0.271 0.000 2.286 83 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 83 I C 2.326 178.577 176.117 0.224 0.000 1.115 83 I CA 1.062 62.479 61.300 0.196 0.000 1.392 83 I CB -0.163 37.931 38.000 0.158 0.000 1.065 83 I HN 0.053 nan 8.210 nan 0.000 0.418 84 K N -0.076 120.499 120.400 0.291 0.000 2.148 84 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 84 K C 1.807 178.659 176.600 0.419 0.000 1.050 84 K CA 1.111 57.622 56.287 0.373 0.000 0.942 84 K CB -0.465 32.303 32.500 0.446 0.000 0.724 84 K HN 0.422 nan 8.250 nan 0.000 0.446 85 W N 2.629 123.891 121.300 -0.063 0.000 2.381 85 W HA -0.071 4.589 4.660 -0.000 0.000 0.301 85 W C 1.709 178.199 176.519 -0.049 0.000 1.205 85 W CA 1.074 58.128 57.345 -0.485 0.000 1.285 85 W CB -0.231 28.768 29.460 -0.768 0.000 1.133 85 W HN -0.045 nan 8.180 nan 0.000 0.521 86 K N 0.053 120.488 120.400 0.058 0.000 2.057 86 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 86 K C 1.977 178.629 176.600 0.087 0.000 1.049 86 K CA 1.845 58.115 56.287 -0.027 0.000 0.931 86 K CB -0.328 32.147 32.500 -0.041 0.000 0.714 86 K HN 0.181 nan 8.250 nan 0.000 0.440 87 E N -0.417 119.885 120.200 0.169 0.000 2.085 87 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 87 E C 1.714 178.469 176.600 0.258 0.000 0.994 87 E CA 1.249 57.758 56.400 0.183 0.000 0.801 87 E CB -0.141 29.683 29.700 0.207 0.000 0.743 87 E HN 0.398 nan 8.360 nan 0.000 0.453 88 W N 1.292 122.720 121.300 0.212 0.000 2.355 88 W HA -0.176 4.484 4.660 -0.000 0.000 0.309 88 W C 1.884 178.562 176.519 0.264 0.000 1.206 88 W CA 1.449 58.985 57.345 0.318 0.000 1.284 88 W CB -0.164 29.513 29.460 0.362 0.000 1.145 88 W HN -0.041 nan 8.180 nan 0.000 0.502 89 I N 0.228 121.084 120.570 0.476 0.000 2.226 89 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 89 I C 2.426 178.575 176.117 0.053 0.000 1.100 89 I CA 1.937 63.405 61.300 0.280 0.000 1.374 89 I CB -0.676 37.417 38.000 0.157 0.000 1.057 89 I HN 0.091 nan 8.210 nan 0.000 0.413 90 E N 0.911 121.128 120.200 0.029 0.000 2.106 90 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 90 E C 2.386 178.945 176.600 -0.070 0.000 0.984 90 E CA 0.916 57.303 56.400 -0.022 0.000 0.806 90 E CB 0.102 29.791 29.700 -0.019 0.000 0.750 90 E HN 0.286 nan 8.360 nan 0.000 0.458 91 R N -0.834 119.607 120.500 -0.099 0.000 2.075 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 91 R C 2.162 178.236 176.300 -0.376 0.000 1.114 91 R CA 1.164 57.136 56.100 -0.215 0.000 0.972 91 R CB 0.020 30.188 30.300 -0.219 0.000 0.869 91 R HN 0.336 nan 8.270 nan 0.000 0.437 92 H N -0.847 117.934 119.070 -0.483 0.000 2.497 92 H HA 0.077 4.633 4.556 -0.000 0.000 0.282 92 H C 1.811 176.939 175.328 -0.332 0.000 1.003 92 H CA 1.156 56.858 56.048 -0.578 0.000 1.307 92 H CB 0.567 29.541 29.762 -1.313 0.000 1.437 92 H HN 0.232 nan 8.280 nan 0.000 0.544 93 I N -1.005 119.485 120.570 -0.133 0.000 3.526 93 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 93 I C 1.453 177.556 176.117 -0.023 0.000 1.229 93 I CA 0.601 61.889 61.300 -0.021 0.000 1.408 93 I CB 0.673 38.709 38.000 0.060 0.000 1.127 93 I HN 0.227 nan 8.210 nan 0.000 0.439 94 G N 2.081 110.851 108.800 -0.050 0.000 2.137 94 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 94 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 94 G C -0.014 174.874 174.900 -0.019 0.000 1.002 94 G CA -0.006 45.069 45.100 -0.042 0.000 0.702 94 G HN 0.174 nan 8.290 nan 0.000 0.515 95 V N 0.756 120.666 119.914 -0.008 0.000 2.407 95 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 95 V C 0.732 176.811 176.094 -0.025 0.000 1.018 95 V CA -0.972 61.328 62.300 0.001 0.000 0.842 95 V CB 1.605 33.449 31.823 0.035 0.000 0.996 95 V HN 0.444 nan 8.190 nan 0.000 0.426 96 R N 4.811 125.283 120.500 -0.048 0.000 2.340 96 R HA 0.400 4.740 4.340 -0.000 0.000 0.300 96 R C -0.705 175.503 176.300 -0.153 0.000 1.069 96 R CA -0.582 55.464 56.100 -0.091 0.000 0.984 96 R CB 0.611 30.857 30.300 -0.090 0.000 1.003 96 R HN 0.531 nan 8.270 nan 0.000 0.459 97 I N 8.344 128.772 120.570 -0.237 0.000 2.301 97 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 97 I C -1.556 174.249 176.117 -0.519 0.000 1.046 97 I CA -2.632 58.382 61.300 -0.476 0.000 1.282 97 I CB 1.100 38.723 38.000 -0.629 0.000 1.409 97 I HN 0.592 nan 8.210 nan 0.000 0.484 98 P HA 0.039 nan 4.420 nan 0.000 0.234 98 P C 0.177 177.335 177.300 -0.237 0.000 1.175 98 P CA 0.432 63.295 63.100 -0.395 0.000 0.801 98 P CB 0.125 31.397 31.700 -0.714 0.000 0.891 99 F N 1.036 120.868 119.950 -0.198 0.000 2.375 99 F HA 0.656 5.183 4.527 -0.000 0.000 0.333 99 F C -2.428 173.066 175.800 -0.510 0.000 1.104 99 F CA -3.729 54.130 58.000 -0.236 0.000 1.149 99 F CB -0.901 38.007 39.000 -0.153 0.000 1.190 99 F HN -0.247 nan 8.300 nan 0.000 0.533 100 P HA 0.299 nan 4.420 nan 0.000 0.272 100 P C -0.754 176.360 177.300 -0.309 0.000 1.230 100 P CA -0.064 62.614 63.100 -0.703 0.000 0.788 100 P CB 1.482 32.817 31.700 -0.608 0.000 0.949 101 I N 1.780 122.183 120.570 -0.278 0.000 2.466 101 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 101 I C 0.480 176.469 176.117 -0.214 0.000 1.026 101 I CA -1.060 60.078 61.300 -0.270 0.000 1.078 101 I CB 1.615 39.395 38.000 -0.366 0.000 1.249 101 I HN 0.141 nan 8.210 nan 0.000 0.429 102 I N 5.433 125.912 120.570 -0.153 0.000 2.517 102 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 102 I C 0.865 177.024 176.117 0.069 0.000 1.106 102 I CA 0.128 61.399 61.300 -0.048 0.000 1.402 102 I CB 0.720 38.701 38.000 -0.033 0.000 1.399 102 I HN 0.655 nan 8.210 nan 0.000 0.535 103 A N 5.105 128.023 122.820 0.163 0.000 2.350 103 A HA 0.235 4.555 4.320 -0.000 0.000 0.293 103 A C -0.098 177.580 177.584 0.157 0.000 1.231 103 A CA -0.171 52.047 52.037 0.302 0.000 0.883 103 A CB -0.031 19.075 19.000 0.175 0.000 1.133 103 A HN 0.719 nan 8.150 nan 0.000 0.533 104 D N 3.601 124.107 120.400 0.177 0.000 2.607 104 D HA 0.319 4.959 4.640 -0.000 0.000 0.318 104 D C -2.518 173.835 176.300 0.088 0.000 1.212 104 D CA -1.444 52.620 54.000 0.106 0.000 0.861 104 D CB 1.089 41.950 40.800 0.101 0.000 1.064 104 D HN 0.310 nan 8.370 nan 0.000 0.500 105 P HA 0.097 nan 4.420 nan 0.000 0.274 105 P C 0.137 177.460 177.300 0.038 0.000 1.237 105 P CA 0.173 63.301 63.100 0.047 0.000 0.793 105 P CB 1.228 32.953 31.700 0.041 0.000 0.977 106 Q N 0.096 119.914 119.800 0.030 0.000 2.411 106 Q HA -0.222 4.118 4.340 -0.000 0.000 0.149 106 Q C 0.961 176.975 176.000 0.024 0.000 0.722 106 Q CA 1.350 57.166 55.803 0.023 0.000 1.279 106 Q CB -2.271 26.479 28.738 0.021 0.000 1.189 106 Q HN 0.947 nan 8.270 nan 0.000 1.014 107 G N -0.355 108.466 108.800 0.034 0.000 2.225 107 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 107 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 107 G C 0.339 175.258 174.900 0.032 0.000 1.060 107 G CA 0.894 46.017 45.100 0.039 0.000 0.833 107 G HN 0.364 nan 8.290 nan 0.000 0.498 108 T N -0.358 114.213 114.554 0.028 0.000 2.701 108 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 108 T C 2.610 177.317 174.700 0.012 0.000 1.040 108 T CA 1.665 63.775 62.100 0.016 0.000 1.147 108 T CB -0.108 68.767 68.868 0.013 0.000 0.865 108 T HN 0.337 nan 8.240 nan 0.000 0.426 109 V N 1.815 121.741 119.914 0.020 0.000 2.427 109 V HA -0.098 4.021 4.120 -0.000 0.000 0.248 109 V C 2.908 179.010 176.094 0.013 0.000 1.051 109 V CA 1.534 63.840 62.300 0.011 0.000 1.048 109 V CB -1.228 30.611 31.823 0.028 0.000 0.666 109 V HN 0.522 nan 8.190 nan 0.000 0.456 110 A N -0.079 122.768 122.820 0.045 0.000 1.930 110 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 110 A C 2.416 180.036 177.584 0.059 0.000 1.175 110 A CA 1.867 53.948 52.037 0.073 0.000 0.627 110 A CB -0.501 18.553 19.000 0.091 0.000 0.815 110 A HN 0.468 nan 8.150 nan 0.000 0.443 111 R N -0.997 119.524 120.500 0.034 0.000 2.090 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 111 R C 2.333 178.636 176.300 0.005 0.000 1.110 111 R CA 1.418 57.532 56.100 0.023 0.000 0.973 111 R CB -0.149 30.160 30.300 0.014 0.000 0.869 111 R HN 0.365 nan 8.270 nan 0.000 0.440 112 R N 0.492 120.982 120.500 -0.017 0.000 2.148 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 112 R C 1.529 177.778 176.300 -0.086 0.000 1.103 112 R CA 1.300 57.367 56.100 -0.055 0.000 0.983 112 R CB -0.198 30.058 30.300 -0.074 0.000 0.874 112 R HN 0.272 nan 8.270 nan 0.000 0.451 113 L N -0.885 120.298 121.223 -0.066 0.000 2.592 113 L HA 0.315 4.655 4.340 -0.000 0.000 0.227 113 L C 0.874 177.821 176.870 0.128 0.000 1.127 113 L CA 0.328 55.133 54.840 -0.058 0.000 0.884 113 L CB 0.207 42.179 42.059 -0.145 0.000 1.065 113 L HN 0.483 nan 8.230 nan 0.000 0.457 114 G N 0.663 109.514 108.800 0.085 0.000 2.176 114 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 114 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 114 G C 0.642 175.619 174.900 0.128 0.000 1.024 114 G CA 0.357 45.513 45.100 0.092 0.000 0.755 114 G HN 0.380 nan 8.290 nan 0.000 0.507 115 L N -1.545 119.774 121.223 0.159 0.000 2.509 115 L HA 0.415 4.755 4.340 -0.000 0.000 0.222 115 L C 1.566 178.500 176.870 0.106 0.000 1.123 115 L CA 0.311 55.256 54.840 0.176 0.000 0.856 115 L CB -0.115 42.078 42.059 0.225 0.000 0.985 115 L HN 0.275 nan 8.230 nan 0.000 0.456 122 T N -1.548 112.906 114.554 -0.166 0.000 10.235 122 T HA -0.418 3.932 4.350 -0.000 0.000 0.395 122 T C 1.178 175.816 174.700 -0.103 0.000 1.613 122 T CA 2.664 64.678 62.100 -0.143 0.000 2.565 122 T CB -2.397 66.375 68.868 -0.160 0.000 2.818 122 T HN 0.965 nan 8.240 nan 0.000 1.101 123 H N 1.798 120.902 119.070 0.058 0.000 2.456 123 H HA 0.030 4.586 4.556 -0.000 0.000 0.296 123 H C 2.799 178.173 175.328 0.076 0.000 1.079 123 H CA 1.989 58.075 56.048 0.063 0.000 1.322 123 H CB -0.672 29.117 29.762 0.046 0.000 1.388 123 H HN 0.953 nan 8.280 nan 0.000 0.538 124 T N -1.223 113.426 114.554 0.158 0.000 3.055 124 T HA 0.022 4.372 4.350 -0.000 0.000 0.265 124 T C 1.160 175.945 174.700 0.142 0.000 1.111 124 T CA 0.036 62.214 62.100 0.130 0.000 1.118 124 T CB -0.662 68.260 68.868 0.090 0.000 0.909 124 T HN -0.054 nan 8.240 nan 0.000 0.501 125 V N 3.178 123.171 119.914 0.131 0.000 2.356 125 V HA 0.301 4.421 4.120 -0.000 0.000 0.244 125 V C 0.573 176.767 176.094 0.166 0.000 1.120 125 V CA 0.179 62.567 62.300 0.148 0.000 1.181 125 V CB -1.412 30.486 31.823 0.125 0.000 1.244 125 V HN 0.429 nan 8.190 nan 0.000 0.487 126 R N 1.952 122.566 120.500 0.190 0.000 2.929 126 R HA 0.810 5.150 4.340 -0.000 0.000 0.259 126 R C 0.027 176.425 176.300 0.162 0.000 1.141 126 R CA -0.414 55.782 56.100 0.161 0.000 0.991 126 R CB 2.122 32.533 30.300 0.185 0.000 1.287 126 R HN 0.739 nan 8.270 nan 0.000 0.450 127 G N 0.038 108.871 108.800 0.055 0.000 2.617 127 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 127 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 127 G C -1.532 173.237 174.900 -0.218 0.000 1.214 127 G CA -0.889 44.078 45.100 -0.223 0.000 0.796 127 G HN 0.321 nan 8.290 nan 0.000 0.654 128 V N 1.263 120.942 119.914 -0.391 0.000 2.495 128 V HA 0.724 4.844 4.120 -0.000 0.000 0.298 128 V C -0.395 175.461 176.094 -0.398 0.000 1.031 128 V CA -0.617 61.573 62.300 -0.184 0.000 0.871 128 V CB 1.528 33.333 31.823 -0.030 0.000 0.988 128 V HN 0.632 nan 8.190 nan 0.000 0.432 129 F N 4.860 124.765 119.950 -0.075 0.000 2.388 129 F HA 0.592 5.119 4.527 -0.000 0.000 0.358 129 F C 0.199 175.893 175.800 -0.177 0.000 1.122 129 F CA -0.486 57.467 58.000 -0.079 0.000 1.056 129 F CB 1.344 40.369 39.000 0.042 0.000 1.155 129 F HN 0.247 nan 8.300 nan 0.000 0.461 130 I N 4.872 125.437 120.570 -0.008 0.000 2.307 130 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 130 I C -0.855 175.160 176.117 -0.170 0.000 1.021 130 I CA -0.674 60.590 61.300 -0.060 0.000 1.224 130 I CB 1.008 39.050 38.000 0.071 0.000 1.376 130 I HN 0.206 nan 8.210 nan 0.000 0.470 131 V N 5.367 125.002 119.914 -0.466 0.000 2.495 131 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 131 V C -0.227 175.439 176.094 -0.714 0.000 1.031 131 V CA -0.833 61.095 62.300 -0.620 0.000 0.871 131 V CB 1.852 33.061 31.823 -1.024 0.000 0.988 131 V HN 0.769 nan 8.190 nan 0.000 0.432 132 D N 4.179 124.004 120.400 -0.957 0.000 2.440 132 D HA 0.381 5.021 4.640 -0.000 0.000 0.269 132 D C 1.178 176.936 176.300 -0.904 0.000 1.249 132 D CA 0.063 53.011 54.000 -1.754 0.000 1.055 132 D CB 0.925 40.747 40.800 -1.629 0.000 1.104 132 D HN 0.488 nan 8.370 nan 0.000 0.561 133 A N -0.746 121.602 122.820 -0.786 0.000 2.066 133 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 133 A C 2.091 179.601 177.584 -0.124 0.000 1.157 133 A CA 0.767 52.678 52.037 -0.210 0.000 0.670 133 A CB -0.558 18.446 19.000 0.007 0.000 0.804 133 A HN 0.489 nan 8.150 nan 0.000 0.453 134 R N -1.326 119.067 120.500 -0.178 0.000 2.276 134 R HA 0.144 4.484 4.340 -0.000 0.000 0.203 134 R C 1.256 177.516 176.300 -0.067 0.000 1.017 134 R CA 0.627 56.670 56.100 -0.094 0.000 1.010 134 R CB -0.095 30.149 30.300 -0.093 0.000 0.900 134 R HN 0.674 nan 8.270 nan 0.000 0.469 135 G N 0.196 108.941 108.800 -0.093 0.000 2.132 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.234 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.234 135 G C -0.088 174.811 174.900 -0.002 0.000 0.989 135 G CA -0.089 45.012 45.100 0.002 0.000 0.676 135 G HN 0.125 nan 8.290 nan 0.000 0.522 136 V N 1.639 121.491 119.914 -0.104 0.000 2.427 136 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 136 V C 1.089 177.120 176.094 -0.104 0.000 1.034 136 V CA -0.851 61.405 62.300 -0.073 0.000 0.893 136 V CB 1.637 33.407 31.823 -0.088 0.000 0.982 136 V HN 0.315 nan 8.190 nan 0.000 0.452 137 I N 5.954 126.527 120.570 0.006 0.000 2.517 137 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 137 I C 1.245 177.362 176.117 0.001 0.000 1.106 137 I CA 0.096 61.420 61.300 0.040 0.000 1.402 137 I CB 0.375 38.485 38.000 0.183 0.000 1.399 137 I HN 0.612 nan 8.210 nan 0.000 0.535 138 R N 3.286 123.771 120.500 -0.025 0.000 2.257 138 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 138 R C -0.061 176.260 176.300 0.036 0.000 0.921 138 R CA 0.443 56.541 56.100 -0.002 0.000 1.069 138 R CB 0.588 30.881 30.300 -0.011 0.000 1.115 138 R HN 0.548 nan 8.270 nan 0.000 0.571 139 T N 0.587 115.161 114.554 0.033 0.000 2.923 139 T HA 0.570 4.920 4.350 -0.000 0.000 0.311 139 T C -1.013 173.661 174.700 -0.043 0.000 1.183 139 T CA -0.463 61.648 62.100 0.018 0.000 1.020 139 T CB 2.658 71.550 68.868 0.040 0.000 1.165 139 T HN -0.112 nan 8.240 nan 0.000 0.482 140 M N 2.776 122.323 119.600 -0.088 0.000 2.267 140 M HA 0.594 5.074 4.480 -0.000 0.000 0.289 140 M C -1.968 174.166 176.300 -0.277 0.000 1.043 140 M CA -0.529 54.607 55.300 -0.274 0.000 0.928 140 M CB 1.480 33.966 32.600 -0.190 0.000 1.613 140 M HN 0.450 nan 8.290 nan 0.000 0.450 141 L N 3.985 124.932 121.223 -0.461 0.000 2.354 141 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 141 L C -1.625 174.935 176.870 -0.517 0.000 1.005 141 L CA -0.796 53.891 54.840 -0.255 0.000 0.819 141 L CB 2.010 44.089 42.059 0.033 0.000 1.311 141 L HN 0.667 nan 8.230 nan 0.000 0.423 142 Y N 1.222 121.535 120.300 0.022 0.000 2.609 142 Y HA 0.377 4.927 4.550 -0.000 0.000 0.350 142 Y C -0.782 175.132 175.900 0.023 0.000 1.050 142 Y CA -0.630 57.488 58.100 0.029 0.000 1.290 142 Y CB 0.754 39.195 38.460 -0.031 0.000 1.094 142 Y HN 0.301 nan 8.280 nan 0.000 0.583 143 Y N 3.905 124.261 120.300 0.093 0.000 2.301 143 Y HA 0.374 4.924 4.550 -0.000 0.000 0.325 143 Y C -1.861 174.099 175.900 0.099 0.000 1.203 143 Y CA -2.546 55.603 58.100 0.082 0.000 1.255 143 Y CB 0.560 39.055 38.460 0.058 0.000 1.232 143 Y HN 0.315 nan 8.280 nan 0.000 0.501 144 P HA 0.072 nan 4.420 nan 0.000 0.276 144 P C 0.649 178.048 177.300 0.164 0.000 1.252 144 P CA -0.398 62.794 63.100 0.153 0.000 0.802 144 P CB 0.890 32.647 31.700 0.094 0.000 1.035 145 M N 0.823 120.507 119.600 0.139 0.000 2.195 145 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 145 M C 1.583 177.951 176.300 0.113 0.000 1.066 145 M CA 1.846 57.229 55.300 0.137 0.000 1.089 145 M CB -0.243 32.435 32.600 0.130 0.000 1.377 145 M HN 0.363 nan 8.290 nan 0.000 0.411 146 E N 0.012 120.265 120.200 0.089 0.000 2.489 146 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 146 E C 0.199 176.852 176.600 0.089 0.000 1.057 146 E CA 0.197 56.639 56.400 0.070 0.000 0.866 146 E CB -0.122 29.604 29.700 0.042 0.000 0.916 146 E HN 0.526 nan 8.360 nan 0.000 0.500 147 L N 1.260 122.560 121.223 0.128 0.000 2.356 147 L HA 0.550 4.890 4.340 -0.000 0.000 0.277 147 L C -0.137 176.832 176.870 0.166 0.000 0.996 147 L CA -0.790 54.146 54.840 0.160 0.000 0.822 147 L CB 1.768 43.955 42.059 0.214 0.000 1.256 147 L HN 0.031 nan 8.230 nan 0.000 0.413 148 G N 4.224 113.086 108.800 0.103 0.000 2.370 148 G HA2 0.379 4.339 3.960 -0.000 0.000 0.272 148 G HA3 0.379 4.339 3.960 -0.000 0.000 0.272 148 G C -0.257 174.574 174.900 -0.115 0.000 1.208 148 G CA -0.565 44.551 45.100 0.026 0.000 0.856 148 G HN 0.669 nan 8.290 nan 0.000 0.500 149 R N 0.506 120.798 120.500 -0.347 0.000 2.784 149 R HA 0.159 4.499 4.340 -0.000 0.000 0.266 149 R C -0.431 175.620 176.300 -0.414 0.000 1.044 149 R CA -0.600 55.023 56.100 -0.794 0.000 1.151 149 R CB 0.636 30.486 30.300 -0.750 0.000 1.037 149 R HN 0.353 nan 8.270 nan 0.000 0.478 150 L N 2.766 123.774 121.223 -0.358 0.000 2.270 150 L HA 0.108 4.448 4.340 -0.000 0.000 0.286 150 L C 0.591 177.321 176.870 -0.233 0.000 1.059 150 L CA 0.080 54.811 54.840 -0.182 0.000 0.839 150 L CB 1.524 43.557 42.059 -0.042 0.000 1.221 150 L HN 0.538 nan 8.230 nan 0.000 0.431 151 V N 3.312 123.033 119.914 -0.321 0.000 2.667 151 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 151 V C 1.565 177.493 176.094 -0.278 0.000 1.065 151 V CA 1.433 63.467 62.300 -0.444 0.000 1.083 151 V CB -0.611 30.756 31.823 -0.760 0.000 0.692 151 V HN 0.750 nan 8.190 nan 0.000 0.468 152 D N 0.014 120.290 120.400 -0.206 0.000 2.264 152 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 152 D C 2.155 178.371 176.300 -0.141 0.000 0.966 152 D CA 1.113 55.007 54.000 -0.176 0.000 0.864 152 D CB 0.149 40.910 40.800 -0.065 0.000 0.933 152 D HN 0.504 nan 8.370 nan 0.000 0.499 153 E N 1.035 121.181 120.200 -0.090 0.000 2.107 153 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 153 E C 2.094 178.668 176.600 -0.043 0.000 0.982 153 E CA 0.540 56.921 56.400 -0.030 0.000 0.809 153 E CB -0.284 29.429 29.700 0.021 0.000 0.756 153 E HN 0.273 nan 8.360 nan 0.000 0.459 154 I N 0.209 120.742 120.570 -0.061 0.000 2.286 154 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 154 I C 2.210 178.284 176.117 -0.071 0.000 1.115 154 I CA 0.749 62.049 61.300 0.001 0.000 1.392 154 I CB -0.240 37.814 38.000 0.090 0.000 1.065 154 I HN 0.134 nan 8.210 nan 0.000 0.418 155 L N 0.230 121.269 121.223 -0.307 0.000 2.056 155 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 155 L C 2.812 179.377 176.870 -0.508 0.000 1.078 155 L CA 1.262 55.674 54.840 -0.714 0.000 0.749 155 L CB -0.515 40.724 42.059 -1.366 0.000 0.901 155 L HN 0.182 nan 8.230 nan 0.000 0.433 156 R N 0.541 120.901 120.500 -0.232 0.000 2.081 156 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 156 R C 2.298 178.625 176.300 0.044 0.000 1.131 156 R CA 1.503 57.645 56.100 0.071 0.000 0.960 156 R CB -0.275 30.112 30.300 0.145 0.000 0.856 156 R HN 0.296 nan 8.270 nan 0.000 0.436 157 I N 0.693 121.261 120.570 -0.002 0.000 2.127 157 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 157 I C 2.439 178.536 176.117 -0.033 0.000 1.075 157 I CA 1.634 62.941 61.300 0.010 0.000 1.334 157 I CB -0.342 37.678 38.000 0.033 0.000 1.040 157 I HN 0.135 nan 8.210 nan 0.000 0.405 158 V N -0.709 119.153 119.914 -0.086 0.000 2.490 158 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 158 V C 2.455 178.347 176.094 -0.336 0.000 1.061 158 V CA 2.011 64.172 62.300 -0.232 0.000 1.064 158 V CB -0.869 30.820 31.823 -0.223 0.000 0.670 158 V HN 0.331 nan 8.190 nan 0.000 0.461 159 K N 1.854 122.144 120.400 -0.184 0.000 2.001 159 K HA 0.098 4.418 4.320 -0.000 0.000 0.208 159 K C 2.180 178.715 176.600 -0.108 0.000 1.048 159 K CA 1.959 58.186 56.287 -0.100 0.000 0.932 159 K CB -0.981 31.593 32.500 0.124 0.000 0.715 159 K HN 0.490 nan 8.250 nan 0.000 0.437 160 A N 0.442 123.215 122.820 -0.078 0.000 1.933 160 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 160 A C 2.093 179.555 177.584 -0.203 0.000 1.175 160 A CA 1.457 53.361 52.037 -0.221 0.000 0.628 160 A CB -0.665 18.231 19.000 -0.172 0.000 0.814 160 A HN 0.344 nan 8.150 nan 0.000 0.444 161 L N -0.532 120.619 121.223 -0.120 0.000 2.141 161 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 161 L C 2.242 179.096 176.870 -0.026 0.000 1.094 161 L CA 2.102 56.925 54.840 -0.028 0.000 0.763 161 L CB -0.442 41.675 42.059 0.096 0.000 0.908 161 L HN 0.419 nan 8.230 nan 0.000 0.437 162 K N -1.245 119.034 120.400 -0.202 0.000 2.167 162 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 162 K C 2.062 178.601 176.600 -0.102 0.000 1.052 162 K CA 0.740 56.907 56.287 -0.201 0.000 0.956 162 K CB 0.037 32.273 32.500 -0.439 0.000 0.735 162 K HN 0.263 nan 8.250 nan 0.000 0.451 163 L N -0.360 120.782 121.223 -0.136 0.000 2.056 163 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 163 L C 2.443 179.242 176.870 -0.119 0.000 1.078 163 L CA 1.414 56.178 54.840 -0.128 0.000 0.749 163 L CB -0.653 41.287 42.059 -0.199 0.000 0.901 163 L HN 0.383 nan 8.230 nan 0.000 0.433 164 G N -0.431 108.283 108.800 -0.142 0.000 2.442 164 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 164 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 164 G C 1.113 175.988 174.900 -0.041 0.000 1.141 164 G CA 0.901 45.933 45.100 -0.113 0.000 0.763 164 G HN 0.302 nan 8.290 nan 0.000 0.554 165 D N 0.682 121.084 120.400 0.004 0.000 2.097 165 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 165 D C 2.985 179.304 176.300 0.032 0.000 0.984 165 D CA 1.632 55.658 54.000 0.043 0.000 0.826 165 D CB -0.395 40.475 40.800 0.117 0.000 0.973 165 D HN 0.468 nan 8.370 nan 0.000 0.460 166 S N -0.434 115.280 115.700 0.023 0.000 2.461 166 S HA -0.030 4.439 4.470 -0.000 0.000 0.228 166 S C 1.594 176.201 174.600 0.012 0.000 1.005 166 S CA 0.337 58.551 58.200 0.022 0.000 0.942 166 S CB -0.002 63.209 63.200 0.018 0.000 0.776 166 S HN 0.046 nan 8.310 nan 0.000 0.514 167 L N 0.569 121.790 121.223 -0.004 0.000 2.640 167 L HA 0.462 4.802 4.340 -0.000 0.000 0.230 167 L C 0.543 177.412 176.870 -0.001 0.000 1.123 167 L CA 0.138 54.977 54.840 -0.002 0.000 0.900 167 L CB -0.652 41.398 42.059 -0.015 0.000 1.146 167 L HN 0.165 nan 8.230 nan 0.000 0.484 168 K N 0.533 120.930 120.400 -0.004 0.000 3.148 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.267 168 K C -0.228 176.356 176.600 -0.026 0.000 0.996 168 K CA 0.457 56.741 56.287 -0.005 0.000 0.737 168 K CB -0.731 31.776 32.500 0.011 0.000 1.308 168 K HN 0.123 nan 8.250 nan 0.000 0.470 169 R N -0.545 119.924 120.500 -0.050 0.000 2.888 169 R HA 0.717 5.057 4.340 -0.000 0.000 0.266 169 R C -0.479 175.758 176.300 -0.104 0.000 1.020 169 R CA -0.483 55.569 56.100 -0.080 0.000 0.963 169 R CB 1.850 32.098 30.300 -0.087 0.000 1.197 169 R HN 0.180 nan 8.270 nan 0.000 0.481 170 A N 1.001 123.748 122.820 -0.120 0.000 2.320 170 A HA 0.625 4.944 4.320 -0.000 0.000 0.334 170 A C -0.517 176.956 177.584 -0.185 0.000 1.147 170 A CA -0.619 51.339 52.037 -0.131 0.000 0.820 170 A CB 1.190 20.122 19.000 -0.112 0.000 1.218 170 A HN 0.319 nan 8.150 nan 0.000 0.482 171 V N 3.719 123.515 119.914 -0.197 0.000 2.394 171 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 171 V C -1.771 174.249 176.094 -0.123 0.000 1.031 171 V CA -1.159 60.981 62.300 -0.268 0.000 0.881 171 V CB 0.910 32.539 31.823 -0.323 0.000 0.982 171 V HN 0.923 nan 8.190 nan 0.000 0.451 172 P HA 0.300 nan 4.420 nan 0.000 0.274 172 P C -0.301 177.053 177.300 0.090 0.000 1.260 172 P CA -0.325 62.789 63.100 0.023 0.000 0.793 172 P CB 0.725 32.467 31.700 0.070 0.000 1.048 173 A N 0.671 123.536 122.820 0.074 0.000 2.445 173 A HA 0.161 4.480 4.320 -0.000 0.000 0.242 173 A C 0.634 178.280 177.584 0.103 0.000 1.075 173 A CA 0.236 52.319 52.037 0.078 0.000 0.777 173 A CB -0.823 18.209 19.000 0.053 0.000 1.013 173 A HN 0.697 nan 8.150 nan 0.000 0.493 174 D N -1.178 119.281 120.400 0.099 0.000 3.077 174 D HA -0.188 4.452 4.640 -0.000 0.000 0.217 174 D C -0.206 176.154 176.300 0.100 0.000 1.162 174 D CA 1.659 55.705 54.000 0.078 0.000 0.943 174 D CB -1.923 38.895 40.800 0.030 0.000 1.122 174 D HN 0.764 nan 8.370 nan 0.000 0.413 175 W N 2.485 123.778 121.300 -0.013 0.000 2.257 175 W HA 0.191 4.851 4.660 -0.000 0.000 0.337 175 W C -1.477 175.038 176.519 -0.007 0.000 1.321 175 W CA -0.795 56.542 57.345 -0.014 0.000 1.267 175 W CB 0.623 30.075 29.460 -0.014 0.000 1.187 175 W HN -0.101 nan 8.180 nan 0.000 0.565 176 P HA 0.095 nan 4.420 nan 0.000 0.249 176 P C -1.041 175.862 177.300 -0.661 0.000 1.583 176 P CA 0.452 62.597 63.100 -1.592 0.000 0.988 176 P CB -0.030 30.541 31.700 -1.882 0.000 1.530 177 N N 0.177 118.680 118.700 -0.328 0.000 2.541 177 N HA 0.077 4.817 4.740 -0.000 0.000 0.297 177 N C 0.000 175.452 175.510 -0.097 0.000 1.503 177 N CA -0.412 52.526 53.050 -0.186 0.000 0.919 177 N CB 0.121 38.523 38.487 -0.143 0.000 1.305 177 N HN 0.105 nan 8.380 nan 0.000 0.501 178 N N 1.039 119.695 118.700 -0.073 0.000 2.458 178 N HA -0.042 4.698 4.740 -0.000 0.000 0.258 178 N C 0.420 175.900 175.510 -0.049 0.000 1.219 178 N CA 0.236 53.272 53.050 -0.024 0.000 0.902 178 N CB 0.908 39.404 38.487 0.016 0.000 1.076 178 N HN 0.188 nan 8.380 nan 0.000 0.455 179 E N 2.711 122.887 120.200 -0.041 0.000 2.208 179 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 179 E C 1.216 177.772 176.600 -0.073 0.000 0.988 179 E CA 1.015 57.385 56.400 -0.050 0.000 0.828 179 E CB 0.183 29.860 29.700 -0.038 0.000 0.763 179 E HN 0.629 nan 8.360 nan 0.000 0.478 180 I N -0.143 120.370 120.570 -0.095 0.000 2.499 180 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 180 I C 2.015 177.991 176.117 -0.236 0.000 1.085 180 I CA 0.741 61.941 61.300 -0.167 0.000 1.422 180 I CB -0.021 37.863 38.000 -0.193 0.000 1.165 180 I HN 0.054 nan 8.210 nan 0.000 0.440 181 I N -2.002 118.408 120.570 -0.267 0.000 4.082 181 I HA 0.543 4.713 4.170 -0.000 0.000 0.337 181 I C 1.312 177.354 176.117 -0.124 0.000 1.352 181 I CA 0.207 61.265 61.300 -0.404 0.000 1.097 181 I CB 0.233 37.663 38.000 -0.950 0.000 1.048 181 I HN 0.305 nan 8.210 nan 0.000 0.393 182 G N 2.909 111.665 108.800 -0.074 0.000 2.620 182 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.315 182 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.315 182 G C 0.698 175.559 174.900 -0.066 0.000 1.179 182 G CA 0.834 45.899 45.100 -0.057 0.000 0.971 182 G HN 0.556 nan 8.290 nan 0.000 0.544 183 E N 1.793 121.971 120.200 -0.036 0.000 2.358 183 E HA 0.278 4.628 4.350 -0.000 0.000 0.195 183 E C 1.772 178.600 176.600 0.381 0.000 1.010 183 E CA 0.135 56.517 56.400 -0.031 0.000 0.856 183 E CB -0.115 29.570 29.700 -0.025 0.000 0.795 183 E HN 0.710 nan 8.360 nan 0.000 0.504 184 G N 1.177 110.180 108.800 0.339 0.000 2.690 184 G HA2 0.278 4.238 3.960 -0.000 0.000 0.239 184 G HA3 0.278 4.238 3.960 -0.000 0.000 0.239 184 G C -0.438 174.697 174.900 0.392 0.000 1.233 184 G CA -0.247 45.125 45.100 0.453 0.000 0.847 184 G HN 0.009 nan 8.290 nan 0.000 0.588 185 L N 0.240 121.647 121.223 0.307 0.000 2.408 185 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 185 L C -0.349 176.566 176.870 0.076 0.000 0.986 185 L CA -0.932 53.955 54.840 0.078 0.000 0.820 185 L CB 2.245 44.274 42.059 -0.050 0.000 1.303 185 L HN 0.325 nan 8.230 nan 0.000 0.411 186 I N 2.428 122.965 120.570 -0.055 0.000 2.588 186 I HA 0.046 4.216 4.170 -0.000 0.000 0.283 186 I C 0.054 176.091 176.117 -0.133 0.000 1.119 186 I CA 0.208 61.435 61.300 -0.123 0.000 1.419 186 I CB 1.117 38.960 38.000 -0.262 0.000 1.394 186 I HN 0.176 nan 8.210 nan 0.000 0.562 187 V N 9.184 128.988 119.914 -0.184 0.000 2.432 187 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 187 V C -1.879 174.122 176.094 -0.155 0.000 1.046 187 V CA -1.654 60.500 62.300 -0.244 0.000 0.945 187 V CB 0.471 31.965 31.823 -0.548 0.000 0.992 187 V HN 0.628 nan 8.190 nan 0.000 0.471 188 P HA 0.051 nan 4.420 nan 0.000 0.256 188 P C -2.238 175.065 177.300 0.006 0.000 1.173 188 P CA -0.634 62.442 63.100 -0.040 0.000 0.768 188 P CB -0.435 31.253 31.700 -0.020 0.000 0.758 189 P HA 0.114 nan 4.420 nan 0.000 0.267 189 P C -2.434 174.982 177.300 0.195 0.000 1.201 189 P CA -0.954 62.236 63.100 0.150 0.000 0.775 189 P CB -0.832 30.974 31.700 0.176 0.000 0.854 190 P HA 0.079 nan 4.420 nan 0.000 0.271 190 P C 0.898 178.336 177.300 0.231 0.000 1.216 190 P CA 0.123 63.369 63.100 0.244 0.000 0.776 190 P CB 0.163 32.029 31.700 0.277 0.000 0.881 191 T N -2.764 111.863 114.554 0.123 0.000 2.990 191 T HA 0.122 4.471 4.350 -0.000 0.000 0.250 191 T C 0.708 175.430 174.700 0.036 0.000 1.041 191 T CA 0.243 62.398 62.100 0.092 0.000 1.010 191 T CB -0.418 68.490 68.868 0.066 0.000 1.003 191 T HN 0.521 nan 8.240 nan 0.000 0.499 192 T N -0.891 113.666 114.554 0.004 0.000 2.949 192 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 192 T C 0.633 175.264 174.700 -0.114 0.000 1.034 192 T CA -0.767 61.309 62.100 -0.040 0.000 1.018 192 T CB 2.378 71.232 68.868 -0.024 0.000 1.135 192 T HN 0.035 nan 8.240 nan 0.000 0.532 193 E N -0.055 120.065 120.200 -0.133 0.000 2.150 193 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 193 E C 1.479 177.992 176.600 -0.145 0.000 0.985 193 E CA 0.754 57.037 56.400 -0.194 0.000 0.814 193 E CB 0.049 29.659 29.700 -0.150 0.000 0.752 193 E HN 0.653 nan 8.360 nan 0.000 0.466 194 D N 0.553 120.903 120.400 -0.083 0.000 2.144 194 D HA -0.147 4.492 4.640 -0.000 0.000 0.200 194 D C 1.810 178.089 176.300 -0.035 0.000 0.978 194 D CA 1.020 54.989 54.000 -0.051 0.000 0.833 194 D CB 0.205 40.987 40.800 -0.029 0.000 0.961 194 D HN 0.228 nan 8.370 nan 0.000 0.470 195 Q N -0.048 119.736 119.800 -0.027 0.000 2.172 195 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 195 Q C 2.139 178.152 176.000 0.022 0.000 0.964 195 Q CA 1.033 56.844 55.803 0.013 0.000 0.855 195 Q CB 0.040 28.800 28.738 0.037 0.000 0.918 195 Q HN 0.180 nan 8.270 nan 0.000 0.444 196 A N 0.982 123.765 122.820 -0.061 0.000 1.930 196 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 196 A C 1.991 179.549 177.584 -0.043 0.000 1.175 196 A CA 1.150 53.128 52.037 -0.098 0.000 0.627 196 A CB -0.317 18.325 19.000 -0.597 0.000 0.815 196 A HN 0.165 nan 8.150 nan 0.000 0.443 197 R N -0.643 119.813 120.500 -0.073 0.000 2.057 197 R HA -0.036 4.303 4.340 -0.000 0.000 0.229 197 R C 2.432 178.743 176.300 0.017 0.000 1.136 197 R CA 1.214 57.296 56.100 -0.030 0.000 0.952 197 R CB -0.369 29.904 30.300 -0.045 0.000 0.848 197 R HN 0.450 nan 8.270 nan 0.000 0.430 198 A N 0.844 123.675 122.820 0.019 0.000 1.940 198 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 198 A C 2.094 179.715 177.584 0.061 0.000 1.176 198 A CA 1.692 53.749 52.037 0.033 0.000 0.631 198 A CB -0.461 18.556 19.000 0.030 0.000 0.814 198 A HN 0.258 nan 8.150 nan 0.000 0.446 199 R N -1.042 119.517 120.500 0.100 0.000 2.081 199 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 199 R C 1.986 178.370 176.300 0.140 0.000 1.131 199 R CA 1.883 58.077 56.100 0.157 0.000 0.960 199 R CB -0.319 30.111 30.300 0.215 0.000 0.856 199 R HN 0.417 nan 8.270 nan 0.000 0.436 200 M N 0.163 119.838 119.600 0.124 0.000 2.288 200 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 200 M C 1.248 177.584 176.300 0.059 0.000 1.072 200 M CA 1.406 56.769 55.300 0.106 0.000 1.132 200 M CB -0.406 32.267 32.600 0.122 0.000 1.386 200 M HN 0.199 nan 8.290 nan 0.000 0.432 201 E N -0.718 119.508 120.200 0.043 0.000 2.502 201 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 201 E C 1.777 178.382 176.600 0.008 0.000 1.062 201 E CA 0.126 56.538 56.400 0.021 0.000 0.867 201 E CB 0.197 29.906 29.700 0.015 0.000 0.888 201 E HN 0.259 nan 8.360 nan 0.000 0.510 202 S N -0.818 114.888 115.700 0.010 0.000 2.452 202 S HA 0.094 4.563 4.470 -0.000 0.000 0.225 202 S C 1.608 176.178 174.600 -0.049 0.000 1.057 202 S CA 0.924 59.111 58.200 -0.022 0.000 0.949 202 S CB 0.090 63.276 63.200 -0.023 0.000 0.836 202 S HN 0.391 nan 8.310 nan 0.000 0.518 203 G N 1.843 110.623 108.800 -0.033 0.000 2.179 203 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G C 0.570 175.398 174.900 -0.121 0.000 1.010 203 G CA 0.901 45.970 45.100 -0.052 0.000 0.736 203 G HN 0.747 nan 8.290 nan 0.000 0.513 204 Q N -1.586 118.082 119.800 -0.219 0.000 2.389 204 Q HA 0.248 4.587 4.340 -0.000 0.000 0.204 204 Q C 0.621 176.319 176.000 -0.503 0.000 0.944 204 Q CA 0.448 56.012 55.803 -0.399 0.000 0.908 204 Q CB 0.167 28.569 28.738 -0.560 0.000 1.002 204 Q HN 0.622 nan 8.270 nan 0.000 0.493 205 Y N 0.769 121.008 120.300 -0.101 0.000 2.509 205 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 205 Y C 0.065 175.802 175.900 -0.273 0.000 1.038 205 Y CA -1.591 56.403 58.100 -0.177 0.000 1.089 205 Y CB 1.343 39.734 38.460 -0.114 0.000 1.241 205 Y HN -0.168 nan 8.280 nan 0.000 0.468 206 R N 1.151 121.435 120.500 -0.360 0.000 2.643 206 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 206 R C -0.431 175.551 176.300 -0.531 0.000 1.061 206 R CA -0.129 55.561 56.100 -0.683 0.000 1.107 206 R CB 0.942 30.386 30.300 -1.426 0.000 0.999 206 R HN 0.592 nan 8.270 nan 0.000 0.460 207 S N 1.883 117.483 115.700 -0.167 0.000 2.536 207 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 207 S C -0.037 174.677 174.600 0.191 0.000 1.134 207 S CA -0.789 57.496 58.200 0.141 0.000 0.897 207 S CB 1.252 64.493 63.200 0.068 0.000 1.094 207 S HN 0.421 nan 8.310 nan 0.000 0.473 208 L N 2.194 123.480 121.223 0.105 0.000 2.362 208 L HA 0.531 4.871 4.340 -0.000 0.000 0.204 208 L C 0.564 177.280 176.870 -0.258 0.000 1.060 208 L CA 1.145 55.876 54.840 -0.182 0.000 0.827 208 L CB -0.604 41.105 42.059 -0.583 0.000 1.027 208 L HN 0.751 nan 8.230 nan 0.000 0.474 209 D N -2.611 117.569 120.400 -0.367 0.000 2.677 209 D HA 0.096 4.736 4.640 -0.000 0.000 0.298 209 D C 0.809 176.934 176.300 -0.291 0.000 1.250 209 D CA -0.476 53.277 54.000 -0.411 0.000 0.888 209 D CB 0.572 40.883 40.800 -0.815 0.000 1.397 209 D HN 0.022 nan 8.370 nan 0.000 0.461 210 W N 1.017 122.292 121.300 -0.042 0.000 2.350 210 W HA -0.071 4.589 4.660 -0.000 0.000 0.289 210 W C 1.363 177.961 176.519 0.130 0.000 1.215 210 W CA 0.754 58.146 57.345 0.078 0.000 1.236 210 W CB -0.994 28.554 29.460 0.146 0.000 1.130 210 W HN 0.517 nan 8.180 nan 0.000 0.541 211 W N -0.893 120.121 121.300 -0.477 0.000 2.737 211 W HA 0.223 4.883 4.660 0.000 0.000 0.262 211 W C -0.006 176.443 176.519 -0.118 0.000 1.282 211 W CA -0.416 56.699 57.345 -0.383 0.000 1.386 211 W CB -1.588 27.363 29.460 -0.849 0.000 1.099 211 W HN -0.209 nan 8.180 nan 0.000 0.621 212 F N 2.388 121.968 119.950 -0.617 0.000 2.291 212 F HA 0.454 4.981 4.527 -0.000 0.000 0.368 212 F C -0.769 174.962 175.800 -0.114 0.000 1.085 212 F CA -0.325 57.423 58.000 -0.420 0.000 1.165 212 F CB 0.327 38.839 39.000 -0.812 0.000 1.429 212 F HN -0.303 nan 8.300 nan 0.000 0.503 213 C N 4.088 123.447 119.300 0.099 0.000 2.547 213 C HA 0.669 5.129 4.460 -0.000 0.000 0.313 213 C C -0.999 174.079 174.990 0.147 0.000 1.191 213 C CA -0.950 58.170 59.018 0.171 0.000 1.474 213 C CB 0.378 28.119 27.740 0.003 0.000 2.081 213 C HN 0.979 nan 8.230 nan 0.000 0.476 214 W N 3.279 124.552 121.300 -0.046 0.000 3.042 214 W HA 0.808 5.468 4.660 -0.000 0.000 0.342 214 W C -1.339 175.228 176.519 0.080 0.000 1.240 214 W CA -0.513 56.805 57.345 -0.045 0.000 1.166 214 W CB 0.814 30.285 29.460 0.017 0.000 1.469 214 W HN 0.650 nan 8.180 nan 0.000 0.579 215 D N -0.433 120.021 120.400 0.089 0.000 2.812 215 D HA 0.461 5.100 4.640 -0.000 0.000 0.318 215 D C -0.864 175.563 176.300 0.211 0.000 1.234 215 D CA -0.541 53.479 54.000 0.034 0.000 0.989 215 D CB 1.108 41.991 40.800 0.138 0.000 1.442 215 D HN 0.459 nan 8.370 nan 0.000 0.537 216 T N -2.335 112.311 114.554 0.155 0.000 3.331 216 T HA 0.462 4.812 4.350 -0.000 0.000 0.381 216 T C -2.046 172.734 174.700 0.135 0.000 1.656 216 T CA -1.016 61.196 62.100 0.186 0.000 1.453 216 T CB 0.835 69.805 68.868 0.171 0.000 1.066 216 T HN 0.233 nan 8.240 nan 0.000 0.655 217 P HA 0.344 nan 4.420 nan 0.000 0.251 217 P C 0.475 177.828 177.300 0.087 0.000 1.223 217 P CA -0.148 63.006 63.100 0.090 0.000 0.796 217 P CB 0.062 31.806 31.700 0.074 0.000 1.068 218 A N 0.969 123.866 122.820 0.128 0.000 2.363 218 A HA 0.468 4.788 4.320 -0.000 0.000 0.270 218 A C 0.790 178.440 177.584 0.111 0.000 1.121 218 A CA -0.209 51.912 52.037 0.140 0.000 0.800 218 A CB 0.080 19.242 19.000 0.269 0.000 1.052 218 A HN 0.278 nan 8.150 nan 0.000 0.493 219 S N 1.933 117.681 115.700 0.081 0.000 2.589 219 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 219 S C 1.169 175.797 174.600 0.047 0.000 1.342 219 S CA 0.126 58.357 58.200 0.053 0.000 1.005 219 S CB 0.627 63.847 63.200 0.034 0.000 0.909 219 S HN 0.804 nan 8.310 nan 0.000 0.555 220 R N 0.467 120.981 120.500 0.024 0.000 2.105 220 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 220 R C 1.094 177.386 176.300 -0.013 0.000 1.135 220 R CA 2.008 58.110 56.100 0.003 0.000 0.967 220 R CB -0.472 29.825 30.300 -0.005 0.000 0.861 220 R HN 0.764 nan 8.270 nan 0.000 0.442 221 D N 0.435 120.829 120.400 -0.009 0.000 2.117 221 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 221 D C 1.406 177.690 176.300 -0.027 0.000 0.982 221 D CA 1.129 55.115 54.000 -0.025 0.000 0.828 221 D CB -0.330 40.460 40.800 -0.017 0.000 0.967 221 D HN 0.261 nan 8.370 nan 0.000 0.464 222 D N 0.376 120.784 120.400 0.013 0.000 2.097 222 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 222 D C 2.344 178.683 176.300 0.067 0.000 0.989 222 D CA 0.609 54.641 54.000 0.054 0.000 0.827 222 D CB -0.066 40.797 40.800 0.106 0.000 0.966 222 D HN 0.073 nan 8.370 nan 0.000 0.456 223 V N 1.479 121.421 119.914 0.047 0.000 2.295 223 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 223 V C 2.351 178.336 176.094 -0.182 0.000 1.049 223 V CA 1.647 63.897 62.300 -0.084 0.000 1.024 223 V CB -0.548 31.218 31.823 -0.096 0.000 0.648 223 V HN 0.168 nan 8.190 nan 0.000 0.447 224 E N -0.202 119.914 120.200 -0.139 0.000 2.110 224 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 224 E C 2.296 178.757 176.600 -0.231 0.000 0.988 224 E CA 1.367 57.668 56.400 -0.165 0.000 0.804 224 E CB -0.125 29.504 29.700 -0.118 0.000 0.745 224 E HN 0.682 nan 8.360 nan 0.000 0.458 225 E N 0.354 120.411 120.200 -0.239 0.000 2.110 225 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 225 E C 1.961 178.110 176.600 -0.752 0.000 0.988 225 E CA 0.965 57.124 56.400 -0.402 0.000 0.804 225 E CB -0.022 29.524 29.700 -0.255 0.000 0.745 225 E HN 0.223 nan 8.360 nan 0.000 0.458 226 A N 0.747 123.311 122.820 -0.427 0.000 2.014 226 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 226 A C 2.056 179.469 177.584 -0.286 0.000 1.163 226 A CA 0.873 52.737 52.037 -0.289 0.000 0.652 226 A CB -0.238 18.776 19.000 0.023 0.000 0.808 226 A HN 0.115 nan 8.150 nan 0.000 0.449 227 R N -0.800 119.517 120.500 -0.305 0.000 2.153 227 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 227 R C 2.276 178.454 176.300 -0.204 0.000 1.072 227 R CA 0.798 56.762 56.100 -0.227 0.000 0.990 227 R CB -0.141 30.033 30.300 -0.210 0.000 0.889 227 R HN 0.495 nan 8.270 nan 0.000 0.452 228 R N -0.434 119.884 120.500 -0.303 0.000 2.075 228 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 228 R C 1.948 178.168 176.300 -0.134 0.000 1.126 228 R CA 1.522 57.480 56.100 -0.238 0.000 0.963 228 R CB -0.312 29.815 30.300 -0.289 0.000 0.858 228 R HN 0.356 nan 8.270 nan 0.000 0.435 229 Y N 0.974 121.224 120.300 -0.083 0.000 2.128 229 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 229 Y C 2.348 178.204 175.900 -0.074 0.000 1.154 229 Y CA 0.654 58.699 58.100 -0.091 0.000 1.149 229 Y CB -0.319 38.078 38.460 -0.105 0.000 0.976 229 Y HN -0.010 nan 8.280 nan 0.000 0.505 230 L N -0.332 120.938 121.223 0.079 0.000 2.093 230 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 230 L C 2.652 179.519 176.870 -0.004 0.000 1.085 230 L CA 1.112 55.967 54.840 0.025 0.000 0.755 230 L CB -0.495 41.561 42.059 -0.006 0.000 0.904 230 L HN 0.172 nan 8.230 nan 0.000 0.435 231 R N 0.434 120.918 120.500 -0.027 0.000 2.075 231 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 231 R C 2.513 178.804 176.300 -0.015 0.000 1.126 231 R CA 1.294 57.376 56.100 -0.032 0.000 0.963 231 R CB -0.083 30.186 30.300 -0.052 0.000 0.858 231 R HN 0.197 nan 8.270 nan 0.000 0.435 232 R N 0.036 120.534 120.500 -0.005 0.000 2.081 232 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 232 R C 1.965 178.269 176.300 0.006 0.000 1.131 232 R CA 1.593 57.696 56.100 0.006 0.000 0.960 232 R CB -0.264 30.049 30.300 0.022 0.000 0.856 232 R HN 0.258 nan 8.270 nan 0.000 0.436 233 A N 0.017 122.842 122.820 0.008 0.000 2.067 233 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 233 A C 2.085 179.671 177.584 0.002 0.000 1.158 233 A CA 1.555 53.593 52.037 0.001 0.000 0.661 233 A CB -0.360 18.642 19.000 0.003 0.000 0.801 233 A HN 0.536 nan 8.150 nan 0.000 0.452 234 A N -1.112 121.708 122.820 0.000 0.000 2.115 234 A HA 0.232 4.551 4.320 -0.000 0.000 0.211 234 A C 0.678 178.262 177.584 -0.000 0.000 1.169 234 A CA -0.102 51.934 52.037 -0.001 0.000 0.787 234 A CB 0.069 19.066 19.000 -0.007 0.000 0.858 234 A HN 0.324 nan 8.150 nan 0.000 0.474 235 E N 1.083 121.282 120.200 -0.001 0.000 2.338 235 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 235 E C -0.344 176.261 176.600 0.007 0.000 1.029 235 E CA -0.226 56.175 56.400 0.001 0.000 0.872 235 E CB 1.064 30.763 29.700 -0.002 0.000 1.015 235 E HN 0.259 nan 8.360 nan 0.000 0.417 236 K N 4.822 125.228 120.400 0.009 0.000 2.383 236 K HA 0.124 4.444 4.320 -0.000 0.000 0.286 236 K C -2.186 174.424 176.600 0.018 0.000 1.051 236 K CA -1.189 55.108 56.287 0.016 0.000 0.974 236 K CB 0.133 32.643 32.500 0.017 0.000 0.968 236 K HN 0.141 nan 8.250 nan 0.000 0.475 237 P HA 0.111 nan 4.420 nan 0.000 0.267 237 P C -1.124 176.191 177.300 0.026 0.000 1.205 237 P CA -0.366 62.749 63.100 0.026 0.000 0.765 237 P CB 1.176 32.897 31.700 0.035 0.000 0.828 238 A N 3.705 126.536 122.820 0.018 0.000 2.309 238 A HA 0.446 4.766 4.320 -0.000 0.000 0.298 238 A C -0.168 177.422 177.584 0.010 0.000 1.165 238 A CA -0.585 51.460 52.037 0.014 0.000 0.821 238 A CB 0.090 19.095 19.000 0.007 0.000 1.102 238 A HN 0.577 nan 8.150 nan 0.000 0.500 239 K N 0.659 121.061 120.400 0.004 0.000 6.692 239 K HA -0.117 4.202 4.320 -0.000 0.000 0.775 239 K C -1.110 175.490 176.600 0.000 0.000 2.128 239 K CA 0.338 56.617 56.287 -0.012 0.000 1.684 239 K CB -1.200 31.290 32.500 -0.017 0.000 1.997 239 K HN 0.631 nan 8.250 nan 0.000 0.306 240 L N 4.114 125.331 121.223 -0.009 0.000 2.334 240 L HA 0.228 4.568 4.340 -0.000 0.000 0.277 240 L C 1.922 178.794 176.870 0.004 0.000 1.075 240 L CA -0.729 54.140 54.840 0.048 0.000 0.804 240 L CB 0.772 42.936 42.059 0.175 0.000 1.174 240 L HN 0.534 nan 8.230 nan 0.000 0.438 241 L N 1.983 123.255 121.223 0.081 0.000 2.362 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 241 L C 2.070 178.991 176.870 0.086 0.000 1.134 241 L CA 1.192 56.072 54.840 0.067 0.000 0.807 241 L CB -0.397 41.718 42.059 0.092 0.000 0.927 241 L HN 0.730 nan 8.230 nan 0.000 0.447 242 Y N -0.595 119.733 120.300 0.047 0.000 2.395 242 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 242 Y C 2.047 177.969 175.900 0.037 0.000 1.123 242 Y CA 0.725 58.855 58.100 0.051 0.000 1.227 242 Y CB -0.408 38.091 38.460 0.064 0.000 1.012 242 Y HN 0.130 nan 8.280 nan 0.000 0.552 243 E N 0.467 120.234 120.200 -0.721 0.000 2.230 243 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 243 E C 1.913 178.370 176.600 -0.238 0.000 0.987 243 E CA 0.699 56.750 56.400 -0.583 0.000 0.841 243 E CB 0.070 29.419 29.700 -0.585 0.000 0.783 243 E HN 0.563 nan 8.360 nan 0.000 0.481 244 E N 0.919 121.027 120.200 -0.154 0.000 2.072 244 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 244 E C 0.975 177.538 176.600 -0.062 0.000 0.985 244 E CA 0.588 56.939 56.400 -0.082 0.000 0.801 244 E CB -0.042 29.629 29.700 -0.048 0.000 0.750 244 E HN 0.120 nan 8.360 nan 0.000 0.452 245 A N 0.000 122.791 122.820 -0.049 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 245 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486