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 3byt_1_F DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDXX DATA SEQUENCE TWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.098 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.239 63.200 0.064 0.000 0.593 3 Q N 4.230 124.112 119.800 0.136 0.000 2.331 3 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 3 Q C -2.586 173.547 176.000 0.223 0.000 1.006 3 Q CA -2.237 53.657 55.803 0.152 0.000 0.818 3 Q CB 1.443 30.255 28.738 0.123 0.000 1.276 3 Q HN 0.359 nan 8.270 nan 0.000 0.450 4 P HA 0.023 nan 4.420 nan 0.000 0.261 4 P C -0.686 176.754 177.300 0.234 0.000 1.203 4 P CA 0.093 63.292 63.100 0.165 0.000 0.767 4 P CB 0.513 32.281 31.700 0.112 0.000 0.785 5 D N 4.637 125.061 120.400 0.040 0.000 2.335 5 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 5 D C -1.892 174.147 176.300 -0.435 0.000 1.297 5 D CA -0.418 53.400 54.000 -0.302 0.000 0.906 5 D CB -0.413 40.183 40.800 -0.339 0.000 1.164 5 D HN 0.340 nan 8.370 nan 0.000 0.469 6 P HA 0.250 nan 4.420 nan 0.000 0.303 6 P C -0.616 176.410 177.300 -0.456 0.000 1.350 6 P CA -0.729 61.948 63.100 -0.705 0.000 0.880 6 P CB 0.990 31.902 31.700 -1.314 0.000 1.018 7 M N 4.555 124.017 119.600 -0.230 0.000 2.198 7 M HA 0.182 4.662 4.480 -0.000 0.000 0.315 7 M C -1.305 174.923 176.300 -0.119 0.000 1.134 7 M CA -2.392 52.822 55.300 -0.144 0.000 1.171 7 M CB -0.427 32.128 32.600 -0.075 0.000 1.413 7 M HN 0.200 nan 8.290 nan 0.000 0.467 8 P HA -0.125 nan 4.420 nan 0.000 0.215 8 P C -0.223 177.077 177.300 0.001 0.000 1.153 8 P CA 1.220 64.304 63.100 -0.027 0.000 0.853 8 P CB 0.063 31.764 31.700 0.003 0.000 0.788 9 D N 0.233 120.638 120.400 0.008 0.000 2.817 9 D HA -0.032 4.608 4.640 -0.000 0.000 0.226 9 D C 0.542 176.867 176.300 0.041 0.000 1.080 9 D CA 0.788 54.808 54.000 0.033 0.000 1.114 9 D CB -0.602 40.215 40.800 0.029 0.000 1.159 9 D HN 0.277 nan 8.370 nan 0.000 0.449 10 D N -1.151 119.275 120.400 0.044 0.000 2.061 10 D HA 0.002 4.642 4.640 -0.000 0.000 0.314 10 D C 0.799 177.140 176.300 0.067 0.000 1.237 10 D CA -0.207 53.833 54.000 0.067 0.000 1.206 10 D CB 0.499 41.333 40.800 0.057 0.000 1.911 10 D HN 0.137 nan 8.370 nan 0.000 0.481 11 L N 2.730 123.971 121.223 0.031 0.000 2.525 11 L HA 0.078 4.418 4.340 -0.000 0.000 0.278 11 L C 0.562 177.511 176.870 0.132 0.000 1.218 11 L CA 0.549 55.419 54.840 0.050 0.000 0.878 11 L CB 0.129 42.219 42.059 0.052 0.000 1.127 11 L HN 0.057 nan 8.230 nan 0.000 0.492 12 H N 2.039 121.215 119.070 0.176 0.000 2.607 12 H HA 0.223 4.779 4.556 -0.000 0.000 0.367 12 H C -0.511 174.901 175.328 0.140 0.000 1.181 12 H CA -0.600 55.539 56.048 0.151 0.000 1.402 12 H CB 0.890 30.745 29.762 0.154 0.000 1.474 12 H HN 0.394 nan 8.280 nan 0.000 0.596 13 K N -0.001 120.559 120.400 0.267 0.000 2.208 13 K HA 0.155 4.475 4.320 -0.000 0.000 0.247 13 K C 0.478 177.186 176.600 0.180 0.000 0.953 13 K CA -0.518 55.884 56.287 0.192 0.000 0.837 13 K CB 1.802 34.392 32.500 0.150 0.000 1.131 13 K HN 0.621 nan 8.250 nan 0.000 0.431 14 S N -0.992 114.807 115.700 0.166 0.000 2.503 14 S HA -0.083 4.387 4.470 -0.000 0.000 0.217 14 S C 1.417 176.119 174.600 0.169 0.000 0.999 14 S CA 0.664 58.965 58.200 0.168 0.000 0.914 14 S CB -0.170 63.125 63.200 0.158 0.000 0.782 14 S HN 0.518 nan 8.310 nan 0.000 0.520 15 S N 1.796 117.575 115.700 0.132 0.000 2.461 15 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 15 S C 1.502 176.155 174.600 0.088 0.000 1.005 15 S CA 0.331 58.589 58.200 0.098 0.000 0.942 15 S CB -0.472 62.774 63.200 0.077 0.000 0.776 15 S HN 0.647 nan 8.310 nan 0.000 0.514 16 E N 0.180 120.446 120.200 0.110 0.000 2.285 16 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 16 E C -0.208 176.468 176.600 0.126 0.000 0.997 16 E CA 0.146 56.605 56.400 0.099 0.000 0.845 16 E CB -0.007 29.754 29.700 0.102 0.000 0.782 16 E HN 0.642 nan 8.360 nan 0.000 0.491 17 F N 2.189 122.136 119.950 -0.005 0.000 2.413 17 F HA 0.055 4.582 4.527 -0.001 0.000 0.359 17 F C 1.285 177.066 175.800 -0.032 0.000 1.122 17 F CA -0.081 57.903 58.000 -0.028 0.000 1.160 17 F CB 0.962 39.933 39.000 -0.048 0.000 1.146 17 F HN -0.210 nan 8.300 nan 0.000 0.514 18 T N 1.690 115.933 114.554 -0.519 0.000 3.014 18 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 18 T C 1.424 175.733 174.700 -0.653 0.000 1.060 18 T CA 0.367 62.203 62.100 -0.439 0.000 1.040 18 T CB -0.422 68.304 68.868 -0.236 0.000 0.971 18 T HN 0.612 nan 8.240 nan 0.000 0.497 19 G N 1.589 109.685 108.800 -1.174 0.000 2.326 19 G HA2 0.312 4.272 3.960 -0.000 0.000 0.232 19 G HA3 0.312 4.272 3.960 -0.000 0.000 0.232 19 G C -0.392 174.199 174.900 -0.514 0.000 1.559 19 G CA 0.225 44.842 45.100 -0.806 0.000 1.031 19 G HN 0.421 nan 8.290 nan 0.000 0.498 20 T N 0.607 115.044 114.554 -0.195 0.000 2.809 20 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 20 T C 0.991 175.715 174.700 0.040 0.000 1.015 20 T CA -0.399 61.597 62.100 -0.173 0.000 0.954 20 T CB 1.503 70.171 68.868 -0.334 0.000 0.950 20 T HN 0.306 nan 8.240 nan 0.000 0.450 21 M N 3.114 122.745 119.600 0.053 0.000 2.446 21 M HA 0.081 4.560 4.480 -0.000 0.000 0.263 21 M C 2.130 178.308 176.300 -0.204 0.000 1.066 21 M CA 1.283 56.505 55.300 -0.129 0.000 1.087 21 M CB -0.685 31.879 32.600 -0.060 0.000 1.406 21 M HN 0.742 nan 8.290 nan 0.000 0.459 22 G N -0.260 108.393 108.800 -0.245 0.000 2.448 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 22 G C 1.478 176.376 174.900 -0.002 0.000 1.127 22 G CA 0.828 45.896 45.100 -0.053 0.000 0.766 22 G HN 0.460 nan 8.290 nan 0.000 0.552 23 N N -0.003 118.660 118.700 -0.061 0.000 2.188 23 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 23 N C 2.051 177.576 175.510 0.025 0.000 1.018 23 N CA 1.148 54.239 53.050 0.068 0.000 0.858 23 N CB -0.277 38.328 38.487 0.198 0.000 0.989 23 N HN 0.357 nan 8.380 nan 0.000 0.426 24 M N 1.713 121.035 119.600 -0.464 0.000 2.059 24 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 24 M C 2.020 178.141 176.300 -0.298 0.000 1.072 24 M CA 1.667 56.559 55.300 -0.681 0.000 1.117 24 M CB -0.219 31.578 32.600 -1.339 0.000 1.320 24 M HN -0.043 nan 8.290 nan 0.000 0.408 25 K N -1.176 119.101 120.400 -0.205 0.000 2.160 25 K HA -0.283 4.037 4.320 -0.000 0.000 0.206 25 K C 2.029 178.724 176.600 0.159 0.000 1.047 25 K CA 1.924 58.302 56.287 0.151 0.000 0.930 25 K CB -0.696 31.942 32.500 0.230 0.000 0.720 25 K HN 0.526 nan 8.250 nan 0.000 0.450 26 Y N 1.752 122.055 120.300 0.004 0.000 2.114 26 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 26 Y C 1.746 177.546 175.900 -0.167 0.000 1.165 26 Y CA 1.964 60.023 58.100 -0.068 0.000 1.148 26 Y CB -0.378 38.029 38.460 -0.088 0.000 0.972 26 Y HN 0.034 nan 8.280 nan 0.000 0.504 27 L N -1.585 119.529 121.223 -0.182 0.000 2.079 27 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 27 L C 1.684 178.464 176.870 -0.150 0.000 1.081 27 L CA 1.772 56.498 54.840 -0.190 0.000 0.752 27 L CB -0.618 41.312 42.059 -0.215 0.000 0.896 27 L HN 0.288 nan 8.230 nan 0.000 0.433 28 Y N -2.317 118.151 120.300 0.280 0.000 2.444 28 Y HA 0.116 4.666 4.550 0.000 0.000 0.252 28 Y C 0.677 176.742 175.900 0.275 0.000 1.091 28 Y CA -0.858 57.443 58.100 0.336 0.000 1.276 28 Y CB 0.336 39.040 38.460 0.407 0.000 1.170 28 Y HN -0.019 nan 8.280 nan 0.000 0.517 29 D N 1.823 122.417 120.400 0.324 0.000 2.383 29 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 29 D C -0.399 176.020 176.300 0.199 0.000 1.263 29 D CA 0.209 54.352 54.000 0.238 0.000 0.936 29 D CB -0.247 40.665 40.800 0.187 0.000 1.053 29 D HN 0.192 nan 8.370 nan 0.000 0.507 30 D N 2.854 123.395 120.400 0.234 0.000 2.802 30 D HA -0.309 4.331 4.640 -0.000 0.000 0.229 30 D C -1.452 174.952 176.300 0.173 0.000 1.203 30 D CA 1.116 55.251 54.000 0.225 0.000 0.712 30 D CB -1.126 39.763 40.800 0.149 0.000 0.973 30 D HN 0.616 nan 8.370 nan 0.000 0.407 31 H N 0.889 120.017 119.070 0.098 0.000 2.966 31 H HA 0.585 5.141 4.556 -0.001 0.000 0.347 31 H C -1.296 174.074 175.328 0.071 0.000 1.048 31 H CA -0.496 55.507 56.048 -0.075 0.000 1.295 31 H CB 0.634 30.251 29.762 -0.241 0.000 1.744 31 H HN 0.198 nan 8.280 nan 0.000 0.513 32 Y N 1.306 121.326 120.300 -0.467 0.000 2.661 32 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 32 Y C -2.328 173.318 175.900 -0.423 0.000 1.186 32 Y CA -1.338 56.491 58.100 -0.452 0.000 1.137 32 Y CB 0.055 38.255 38.460 -0.433 0.000 1.354 32 Y HN 0.389 nan 8.280 nan 0.000 0.469 33 V N 3.252 123.013 119.914 -0.254 0.000 2.394 33 V HA 0.721 4.841 4.120 -0.000 0.000 0.282 33 V C -0.424 175.543 176.094 -0.212 0.000 1.031 33 V CA 0.213 62.388 62.300 -0.209 0.000 0.881 33 V CB 1.355 33.020 31.823 -0.262 0.000 0.982 33 V HN 0.961 nan 8.190 nan 0.000 0.451 34 S N 4.382 120.031 115.700 -0.084 0.000 2.619 34 S HA 0.924 5.394 4.470 -0.000 0.000 0.280 34 S C -0.802 173.814 174.600 0.028 0.000 1.150 34 S CA -0.248 57.929 58.200 -0.038 0.000 0.978 34 S CB 2.001 65.244 63.200 0.072 0.000 1.041 34 S HN 1.363 nan 8.310 nan 0.000 0.485 35 A N 2.348 125.180 122.820 0.020 0.000 2.520 35 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 35 A C -0.471 177.144 177.584 0.053 0.000 1.051 35 A CA -0.819 51.236 52.037 0.031 0.000 0.690 35 A CB 1.634 20.626 19.000 -0.014 0.000 1.281 35 A HN 0.803 nan 8.150 nan 0.000 0.402 36 T N 1.892 116.495 114.554 0.082 0.000 2.756 36 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 36 T C -0.185 174.527 174.700 0.020 0.000 0.985 36 T CA -0.308 61.862 62.100 0.117 0.000 0.955 36 T CB 0.573 69.558 68.868 0.195 0.000 0.930 36 T HN 0.926 nan 8.240 nan 0.000 0.451 37 K N 1.910 122.282 120.400 -0.046 0.000 4.278 37 K HA -0.110 4.210 4.320 -0.000 0.000 0.306 37 K C -0.516 176.005 176.600 -0.131 0.000 1.041 37 K CA 0.054 56.142 56.287 -0.332 0.000 0.957 37 K CB -1.585 30.502 32.500 -0.688 0.000 1.522 37 K HN 0.584 nan 8.250 nan 0.000 0.437 38 V N -1.818 118.079 119.914 -0.027 0.000 3.156 38 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 38 V C -0.443 175.751 176.094 0.166 0.000 1.208 38 V CA -0.932 61.408 62.300 0.067 0.000 1.063 38 V CB 2.192 34.085 31.823 0.117 0.000 1.098 38 V HN 0.366 nan 8.190 nan 0.000 0.452 39 K N 0.313 120.847 120.400 0.224 0.000 2.536 39 K HA 0.606 4.925 4.320 -0.000 0.000 0.269 39 K C -0.566 176.032 176.600 -0.004 0.000 0.965 39 K CA -0.244 56.178 56.287 0.225 0.000 0.860 39 K CB 2.290 34.841 32.500 0.084 0.000 1.423 39 K HN 1.182 nan 8.250 nan 0.000 0.438 40 S N 0.177 115.638 115.700 -0.397 0.000 2.552 40 S HA 0.038 4.508 4.470 -0.000 0.000 0.289 40 S C 0.882 175.289 174.600 -0.322 0.000 1.304 40 S CA -0.446 57.304 58.200 -0.749 0.000 1.063 40 S CB 0.522 63.330 63.200 -0.654 0.000 0.848 40 S HN 0.451 nan 8.310 nan 0.000 0.499 41 V N -1.302 118.450 119.914 -0.271 0.000 3.578 41 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 41 V C 0.356 176.397 176.094 -0.088 0.000 1.376 41 V CA 0.397 62.626 62.300 -0.119 0.000 1.083 41 V CB -1.126 30.661 31.823 -0.059 0.000 0.911 41 V HN 0.958 nan 8.190 nan 0.000 0.433 42 D N 0.141 120.466 120.400 -0.125 0.000 2.943 42 D HA 0.273 4.913 4.640 -0.000 0.000 0.331 42 D C -1.541 174.699 176.300 -0.100 0.000 1.375 42 D CA 0.127 54.083 54.000 -0.073 0.000 0.746 42 D CB 1.068 41.863 40.800 -0.009 0.000 1.322 42 D HN 0.506 nan 8.370 nan 0.000 0.454 43 K N -0.863 119.516 120.400 -0.036 0.000 2.615 43 K HA 0.536 4.856 4.320 -0.000 0.000 0.291 43 K C -0.952 175.702 176.600 0.090 0.000 1.017 43 K CA -0.834 55.434 56.287 -0.031 0.000 0.882 43 K CB 1.273 33.741 32.500 -0.053 0.000 1.522 43 K HN 0.295 nan 8.250 nan 0.000 0.412 44 F N 0.606 120.506 119.950 -0.084 0.000 2.376 44 F HA 0.427 4.953 4.527 -0.003 0.000 0.234 44 F C 0.277 176.067 175.800 -0.017 0.000 1.010 44 F CA -0.575 57.417 58.000 -0.014 0.000 1.100 44 F CB 0.311 39.322 39.000 0.018 0.000 1.360 44 F HN 0.350 nan 8.300 nan 0.000 0.649 45 L N 0.201 121.402 121.223 -0.037 0.000 2.671 45 L HA 0.259 4.599 4.340 -0.000 0.000 0.188 45 L C 1.730 178.595 176.870 -0.008 0.000 1.165 45 L CA 0.208 54.998 54.840 -0.084 0.000 0.926 45 L CB -0.198 41.895 42.059 0.058 0.000 1.664 45 L HN 0.427 nan 8.230 nan 0.000 0.512 46 A N -0.408 122.506 122.820 0.158 0.000 1.826 46 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 46 A C 1.819 179.501 177.584 0.163 0.000 1.212 46 A CA 1.264 53.393 52.037 0.154 0.000 0.605 46 A CB -1.092 17.995 19.000 0.144 0.000 0.861 46 A HN 0.870 nan 8.150 nan 0.000 0.447 47 H N 0.816 119.902 119.070 0.026 0.000 2.573 47 H HA 0.164 4.719 4.556 -0.001 0.000 0.279 47 H C -0.761 174.598 175.328 0.051 0.000 1.066 47 H CA 0.707 56.782 56.048 0.045 0.000 1.179 47 H CB -1.201 28.593 29.762 0.054 0.000 1.303 47 H HN 0.616 nan 8.280 nan 0.000 0.626 48 D N -0.555 119.753 120.400 -0.152 0.000 2.559 48 D HA 0.602 5.242 4.640 -0.000 0.000 0.250 48 D C -0.831 175.409 176.300 -0.100 0.000 1.135 48 D CA -0.956 52.953 54.000 -0.151 0.000 0.955 48 D CB 1.571 42.217 40.800 -0.257 0.000 1.442 48 D HN 0.104 nan 8.370 nan 0.000 0.471 49 L N -0.543 120.611 121.223 -0.115 0.000 2.376 49 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 49 L C -0.962 175.771 176.870 -0.229 0.000 1.013 49 L CA -0.881 53.868 54.840 -0.152 0.000 0.822 49 L CB 2.318 44.334 42.059 -0.072 0.000 1.388 49 L HN 0.462 nan 8.230 nan 0.000 0.413 50 I N 1.286 121.645 120.570 -0.353 0.000 2.468 50 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 50 I C -1.389 174.516 176.117 -0.355 0.000 1.039 50 I CA -0.405 60.705 61.300 -0.317 0.000 1.074 50 I CB 1.617 39.462 38.000 -0.259 0.000 1.228 50 I HN 0.379 nan 8.210 nan 0.000 0.436 51 Y N 3.864 124.095 120.300 -0.114 0.000 2.487 51 Y HA 0.384 4.935 4.550 0.001 0.000 0.337 51 Y C 0.174 176.067 175.900 -0.012 0.000 1.076 51 Y CA -0.953 57.116 58.100 -0.052 0.000 1.115 51 Y CB 1.240 39.664 38.460 -0.061 0.000 1.235 51 Y HN 0.406 nan 8.280 nan 0.000 0.468 52 N N 2.472 121.260 118.700 0.147 0.000 2.469 52 N HA 0.361 5.101 4.740 -0.000 0.000 0.239 52 N C -1.332 174.274 175.510 0.159 0.000 1.053 52 N CA 0.042 53.178 53.050 0.144 0.000 0.937 52 N CB 0.077 38.630 38.487 0.110 0.000 1.163 52 N HN 0.432 nan 8.380 nan 0.000 0.509 53 I N 1.181 121.857 120.570 0.177 0.000 2.420 53 I HA 0.223 4.393 4.170 -0.000 0.000 0.282 53 I C 0.037 176.316 176.117 0.270 0.000 1.019 53 I CA -0.569 60.839 61.300 0.180 0.000 1.130 53 I CB 1.152 39.224 38.000 0.119 0.000 1.262 53 I HN 0.230 nan 8.210 nan 0.000 0.454 54 S N 3.434 119.239 115.700 0.175 0.000 2.579 54 S HA 0.035 4.505 4.470 -0.000 0.000 0.275 54 S C -0.093 174.494 174.600 -0.020 0.000 1.345 54 S CA -0.271 57.988 58.200 0.098 0.000 1.031 54 S CB 0.732 63.954 63.200 0.038 0.000 0.892 54 S HN 0.559 nan 8.310 nan 0.000 0.529 55 D N 0.781 120.952 120.400 -0.381 0.000 2.348 55 D HA 0.182 4.822 4.640 -0.000 0.000 0.253 55 D C 0.628 176.798 176.300 -0.218 0.000 1.161 55 D CA 0.097 53.770 54.000 -0.546 0.000 0.876 55 D CB 0.723 40.926 40.800 -0.996 0.000 1.160 55 D HN 0.362 nan 8.370 nan 0.000 0.459 56 K N 2.753 123.073 120.400 -0.132 0.000 2.057 56 K HA 0.016 4.336 4.320 -0.000 0.000 0.209 56 K C 1.704 178.257 176.600 -0.079 0.000 1.028 56 K CA 0.310 56.553 56.287 -0.073 0.000 0.950 56 K CB -0.027 32.452 32.500 -0.036 0.000 0.784 56 K HN 0.262 nan 8.250 nan 0.000 0.448 57 K N 0.358 120.706 120.400 -0.088 0.000 2.125 57 K HA -0.224 4.096 4.320 -0.000 0.000 0.232 57 K C 0.830 177.390 176.600 -0.067 0.000 0.868 57 K CA 1.474 57.717 56.287 -0.075 0.000 1.003 57 K CB -0.427 32.022 32.500 -0.085 0.000 0.615 57 K HN -0.021 nan 8.250 nan 0.000 0.685 58 L N 0.052 121.227 121.223 -0.079 0.000 2.341 58 L HA 0.289 4.629 4.340 -0.000 0.000 0.267 58 L C -0.099 176.696 176.870 -0.124 0.000 1.022 58 L CA -0.223 54.572 54.840 -0.076 0.000 0.844 58 L CB 0.830 42.860 42.059 -0.048 0.000 1.436 58 L HN 0.213 nan 8.230 nan 0.000 0.483 59 K N 1.401 121.727 120.400 -0.124 0.000 2.459 59 K HA 0.270 4.590 4.320 -0.000 0.000 0.218 59 K C -0.015 176.485 176.600 -0.166 0.000 1.067 59 K CA -0.197 55.995 56.287 -0.159 0.000 1.045 59 K CB 0.598 33.025 32.500 -0.122 0.000 1.623 59 K HN 0.333 nan 8.250 nan 0.000 0.509 60 N N 0.887 119.447 118.700 -0.233 0.000 2.294 60 N HA 0.043 4.783 4.740 -0.000 0.000 0.186 60 N C -0.602 174.963 175.510 0.093 0.000 1.107 60 N CA 0.457 53.479 53.050 -0.047 0.000 0.884 60 N CB 0.442 39.021 38.487 0.154 0.000 1.030 60 N HN 0.446 nan 8.380 nan 0.000 0.482 61 Y N -3.476 116.898 120.300 0.123 0.000 2.750 61 Y HA 0.521 5.071 4.550 -0.001 0.000 0.335 61 Y C -0.690 175.266 175.900 0.094 0.000 1.252 61 Y CA -1.037 57.134 58.100 0.119 0.000 1.064 61 Y CB 0.567 39.086 38.460 0.098 0.000 1.321 61 Y HN -0.345 nan 8.280 nan 0.000 0.451 62 D N -0.679 119.941 120.400 0.367 0.000 2.292 62 D HA 0.102 4.742 4.640 -0.000 0.000 0.322 62 D C -0.903 175.568 176.300 0.285 0.000 1.087 62 D CA 0.267 54.422 54.000 0.259 0.000 0.857 62 D CB 1.058 42.002 40.800 0.240 0.000 1.445 62 D HN 0.652 nan 8.370 nan 0.000 0.528 63 K N -0.001 120.587 120.400 0.314 0.000 2.532 63 K HA 0.676 4.996 4.320 -0.000 0.000 0.265 63 K C -1.052 175.646 176.600 0.164 0.000 0.948 63 K CA -0.822 55.611 56.287 0.243 0.000 0.842 63 K CB 2.792 35.449 32.500 0.261 0.000 1.392 63 K HN -0.287 nan 8.250 nan 0.000 0.436 64 V N 1.347 121.269 119.914 0.014 0.000 2.604 64 V HA 0.440 4.560 4.120 -0.000 0.000 0.305 64 V C -0.725 175.180 176.094 -0.315 0.000 1.043 64 V CA -0.785 61.395 62.300 -0.199 0.000 0.888 64 V CB 1.705 33.370 31.823 -0.262 0.000 0.995 64 V HN 0.720 nan 8.190 nan 0.000 0.429 65 K N 2.512 122.570 120.400 -0.570 0.000 2.394 65 K HA 0.488 4.808 4.320 -0.000 0.000 0.260 65 K C -0.711 175.612 176.600 -0.462 0.000 0.967 65 K CA -0.150 55.744 56.287 -0.655 0.000 0.855 65 K CB 1.863 33.624 32.500 -1.231 0.000 1.101 65 K HN 0.797 nan 8.250 nan 0.000 0.433 66 T N 2.406 116.796 114.554 -0.274 0.000 2.902 66 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 66 T C -0.925 173.645 174.700 -0.215 0.000 1.009 66 T CA -0.490 61.462 62.100 -0.248 0.000 1.051 66 T CB 0.921 69.711 68.868 -0.131 0.000 0.999 66 T HN 0.681 nan 8.240 nan 0.000 0.474 67 E N 4.644 124.704 120.200 -0.234 0.000 2.158 67 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 67 E C -0.669 175.969 176.600 0.062 0.000 0.911 67 E CA -0.856 55.460 56.400 -0.139 0.000 0.767 67 E CB 0.652 30.242 29.700 -0.183 0.000 1.120 67 E HN 0.385 nan 8.360 nan 0.000 0.405 68 L N 4.004 125.271 121.223 0.074 0.000 2.440 68 L HA 0.211 4.551 4.340 -0.000 0.000 0.262 68 L C 1.287 178.281 176.870 0.208 0.000 1.072 68 L CA -0.491 54.435 54.840 0.143 0.000 0.798 68 L CB 0.293 42.431 42.059 0.131 0.000 1.307 68 L HN 0.716 nan 8.230 nan 0.000 0.475 69 L N 1.156 122.476 121.223 0.160 0.000 1.973 69 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 69 L C 0.759 177.706 176.870 0.129 0.000 1.073 69 L CA 1.772 56.690 54.840 0.131 0.000 0.746 69 L CB -0.704 41.394 42.059 0.064 0.000 0.891 69 L HN 0.970 nan 8.230 nan 0.000 0.433 70 N N -2.629 116.137 118.700 0.110 0.000 2.890 70 N HA 0.164 4.903 4.740 -0.000 0.000 0.317 70 N C 0.418 175.998 175.510 0.116 0.000 1.355 70 N CA -0.356 52.733 53.050 0.065 0.000 0.803 70 N CB 0.226 38.727 38.487 0.024 0.000 1.465 70 N HN 0.107 nan 8.380 nan 0.000 0.591 71 E N -1.009 119.236 120.200 0.075 0.000 2.208 71 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 71 E C 0.102 176.744 176.600 0.070 0.000 0.988 71 E CA 0.939 57.393 56.400 0.089 0.000 0.828 71 E CB 0.017 29.748 29.700 0.051 0.000 0.763 71 E HN 0.509 nan 8.360 nan 0.000 0.478 72 D N 0.943 121.374 120.400 0.050 0.000 2.075 72 D HA -0.179 4.460 4.640 -0.000 0.000 0.196 72 D C 1.991 178.321 176.300 0.050 0.000 0.985 72 D CA 0.457 54.477 54.000 0.034 0.000 0.834 72 D CB -0.489 40.322 40.800 0.019 0.000 0.987 72 D HN 0.150 nan 8.370 nan 0.000 0.452 73 L N 0.983 122.255 121.223 0.082 0.000 2.113 73 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 73 L C 2.291 179.299 176.870 0.230 0.000 1.084 73 L CA 1.971 56.905 54.840 0.156 0.000 0.787 73 L CB -1.290 40.870 42.059 0.169 0.000 0.893 73 L HN 0.001 nan 8.230 nan 0.000 0.440 74 A N -0.920 122.002 122.820 0.170 0.000 1.840 74 A HA -0.219 4.100 4.320 -0.000 0.000 0.214 74 A C 2.291 179.948 177.584 0.121 0.000 1.198 74 A CA 1.572 53.706 52.037 0.163 0.000 0.608 74 A CB -0.421 18.646 19.000 0.113 0.000 0.839 74 A HN 0.354 nan 8.150 nan 0.000 0.443 75 K N -0.121 120.317 120.400 0.064 0.000 2.144 75 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 75 K C 2.161 178.752 176.600 -0.014 0.000 1.047 75 K CA 2.075 58.375 56.287 0.021 0.000 0.927 75 K CB -0.165 32.339 32.500 0.006 0.000 0.716 75 K HN 0.573 nan 8.250 nan 0.000 0.454 76 K N 0.025 120.389 120.400 -0.060 0.000 2.057 76 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 76 K C 1.313 177.730 176.600 -0.305 0.000 1.049 76 K CA 1.567 57.715 56.287 -0.231 0.000 0.931 76 K CB -0.008 32.277 32.500 -0.358 0.000 0.714 76 K HN 0.202 nan 8.250 nan 0.000 0.440 77 Y N 0.518 120.845 120.300 0.044 0.000 2.457 77 Y HA 0.145 4.694 4.550 -0.001 0.000 0.263 77 Y C 1.807 177.741 175.900 0.056 0.000 1.164 77 Y CA 0.120 58.260 58.100 0.067 0.000 1.274 77 Y CB 0.110 38.632 38.460 0.104 0.000 1.097 77 Y HN 0.068 nan 8.280 nan 0.000 0.523 78 K N 0.805 121.286 120.400 0.134 0.000 2.242 78 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 78 K C 0.600 177.221 176.600 0.034 0.000 1.045 78 K CA 2.422 58.741 56.287 0.052 0.000 0.930 78 K CB -0.069 32.441 32.500 0.017 0.000 0.726 78 K HN 0.294 nan 8.250 nan 0.000 0.462 79 D N -0.606 119.829 120.400 0.059 0.000 2.490 79 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 79 D C -0.594 175.751 176.300 0.075 0.000 1.196 79 D CA -0.086 53.941 54.000 0.045 0.000 0.812 79 D CB 0.494 41.305 40.800 0.018 0.000 1.191 79 D HN 0.161 nan 8.370 nan 0.000 0.531 80 E N 1.385 121.656 120.200 0.118 0.000 2.442 80 E HA 0.031 4.381 4.350 -0.000 0.000 0.262 80 E C 0.130 176.829 176.600 0.166 0.000 1.004 80 E CA 0.131 56.619 56.400 0.146 0.000 0.928 80 E CB 1.660 31.494 29.700 0.224 0.000 0.937 80 E HN -0.121 nan 8.360 nan 0.000 0.446 81 V N 4.317 124.306 119.914 0.125 0.000 2.439 81 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 81 V C 0.548 176.729 176.094 0.145 0.000 1.040 81 V CA -0.065 62.295 62.300 0.100 0.000 1.002 81 V CB 0.475 32.322 31.823 0.041 0.000 1.000 81 V HN 0.441 nan 8.190 nan 0.000 0.477 82 V N 2.434 122.425 119.914 0.128 0.000 3.164 82 V HA 0.796 4.916 4.120 -0.000 0.000 0.313 82 V C -0.963 175.168 176.094 0.060 0.000 1.188 82 V CA -1.019 61.348 62.300 0.111 0.000 1.058 82 V CB 2.644 34.509 31.823 0.071 0.000 1.110 82 V HN 0.605 nan 8.190 nan 0.000 0.453 83 D N 0.069 120.499 120.400 0.049 0.000 2.575 83 D HA 0.737 5.377 4.640 -0.000 0.000 0.236 83 D C -1.240 175.021 176.300 -0.064 0.000 1.075 83 D CA -0.166 53.863 54.000 0.049 0.000 0.860 83 D CB 2.451 43.352 40.800 0.168 0.000 1.475 83 D HN 0.523 nan 8.370 nan 0.000 0.474 84 V N 2.181 122.049 119.914 -0.077 0.000 2.577 84 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 84 V C -1.340 174.759 176.094 0.008 0.000 1.042 84 V CA -0.752 61.466 62.300 -0.136 0.000 0.872 84 V CB 1.914 33.550 31.823 -0.311 0.000 0.998 84 V HN 0.516 nan 8.190 nan 0.000 0.423 85 Y N 2.661 122.898 120.300 -0.104 0.000 2.433 85 Y HA 0.808 5.358 4.550 0.000 0.000 0.337 85 Y C 0.100 175.955 175.900 -0.075 0.000 1.026 85 Y CA -0.007 58.056 58.100 -0.061 0.000 1.037 85 Y CB 2.348 40.772 38.460 -0.061 0.000 1.245 85 Y HN 0.843 nan 8.280 nan 0.000 0.443 86 G N 1.832 110.627 108.800 -0.010 0.000 2.489 86 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 86 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 86 G C -1.925 172.964 174.900 -0.020 0.000 1.487 86 G CA -0.898 44.215 45.100 0.021 0.000 0.795 86 G HN 0.541 nan 8.290 nan 0.000 0.513 87 S N -0.715 115.035 115.700 0.084 0.000 2.475 87 S HA 0.543 5.013 4.470 -0.000 0.000 0.281 87 S C 0.363 175.028 174.600 0.108 0.000 1.198 87 S CA -0.686 57.568 58.200 0.090 0.000 1.063 87 S CB -0.138 63.197 63.200 0.225 0.000 0.972 87 S HN 0.770 nan 8.310 nan 0.000 0.486 88 N N 2.969 121.680 118.700 0.018 0.000 2.370 88 N HA 0.634 5.374 4.740 -0.000 0.000 0.303 88 N C -1.131 174.552 175.510 0.289 0.000 1.103 88 N CA -0.901 52.133 53.050 -0.026 0.000 0.848 88 N CB 1.106 39.393 38.487 -0.334 0.000 1.235 88 N HN 0.597 nan 8.380 nan 0.000 0.496 89 Y N -1.756 118.556 120.300 0.020 0.000 2.562 89 Y HA 0.503 5.053 4.550 -0.001 0.000 0.343 89 Y C -0.602 175.211 175.900 -0.146 0.000 1.025 89 Y CA -1.095 57.063 58.100 0.097 0.000 1.082 89 Y CB 0.963 39.484 38.460 0.102 0.000 1.264 89 Y HN 0.523 nan 8.280 nan 0.000 0.478 90 Y N 0.249 120.719 120.300 0.282 0.000 2.589 90 Y HA 0.287 4.837 4.550 -0.001 0.000 0.271 90 Y C 0.446 176.386 175.900 0.066 0.000 1.107 90 Y CA -0.474 57.690 58.100 0.107 0.000 1.273 90 Y CB 0.353 38.858 38.460 0.076 0.000 1.266 90 Y HN 0.375 nan 8.280 nan 0.000 0.504 91 V N 3.046 123.117 119.914 0.262 0.000 2.493 91 V HA -0.071 4.049 4.120 -0.000 0.000 0.292 91 V C 0.469 176.587 176.094 0.040 0.000 1.016 91 V CA 0.721 63.074 62.300 0.088 0.000 1.097 91 V CB -0.548 31.301 31.823 0.044 0.000 0.947 91 V HN 0.676 nan 8.190 nan 0.000 0.479 92 N N 1.452 120.077 118.700 -0.126 0.000 2.818 92 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 92 N C 0.199 175.609 175.510 -0.166 0.000 1.108 92 N CA 0.553 53.506 53.050 -0.162 0.000 0.745 92 N CB -0.837 37.667 38.487 0.028 0.000 1.104 92 N HN 0.730 nan 8.380 nan 0.000 0.557 93 c N 2.035 120.453 118.600 -0.304 0.000 2.256 93 c HA 0.493 5.062 4.570 -0.000 0.000 0.333 93 c C -0.439 173.351 174.090 -0.499 0.000 1.183 93 c CA -0.355 55.836 56.329 -0.229 0.000 1.692 93 c CB -1.348 41.039 42.510 -0.205 0.000 2.274 93 c HN 0.224 nan 8.230 nan 0.000 0.509 94 Y N 5.888 126.184 120.300 -0.007 0.000 2.391 94 Y HA 0.738 5.291 4.550 0.005 0.000 0.341 94 Y C -0.074 175.624 175.900 -0.337 0.000 0.965 94 Y CA -0.960 57.035 58.100 -0.175 0.000 1.067 94 Y CB 1.357 39.736 38.460 -0.134 0.000 1.199 94 Y HN 0.719 nan 8.280 nan 0.000 0.450 95 F N -0.985 118.689 119.950 -0.461 0.000 2.652 95 F HA 0.595 5.122 4.527 -0.001 0.000 0.320 95 F C -1.019 174.569 175.800 -0.352 0.000 1.115 95 F CA -1.168 56.288 58.000 -0.908 0.000 1.053 95 F CB 0.534 39.124 39.000 -0.683 0.000 1.297 95 F HN 0.225 nan 8.300 nan 0.000 0.471 96 S N 1.997 117.658 115.700 -0.064 0.000 2.568 96 S HA 0.482 4.952 4.470 -0.000 0.000 0.282 96 S C 0.550 175.273 174.600 0.206 0.000 1.338 96 S CA 0.314 58.598 58.200 0.140 0.000 1.045 96 S CB 1.098 64.504 63.200 0.344 0.000 0.873 96 S HN 0.920 nan 8.310 nan 0.000 0.516 97 S N 2.480 118.241 115.700 0.103 0.000 3.375 97 S HA 0.469 4.939 4.470 -0.000 0.000 0.178 97 S C 0.371 175.026 174.600 0.093 0.000 0.868 97 S CA -0.085 58.198 58.200 0.138 0.000 1.129 97 S CB -0.006 63.249 63.200 0.092 0.000 1.035 97 S HN 0.695 nan 8.310 nan 0.000 0.840 98 K N -0.369 120.065 120.400 0.056 0.000 2.183 98 K HA 0.447 4.767 4.320 -0.000 0.000 0.145 98 K C -0.625 175.973 176.600 -0.004 0.000 2.020 98 K CA 0.546 56.848 56.287 0.025 0.000 1.116 98 K CB -0.137 32.374 32.500 0.019 0.000 2.056 98 K HN 0.501 nan 8.250 nan 0.000 0.480 103 W N 1.539 122.806 121.300 -0.055 0.000 2.057 103 W HA -0.211 4.448 4.660 -0.002 0.000 0.288 103 W C 0.187 176.700 176.519 -0.010 0.000 1.202 103 W CA 2.279 59.616 57.345 -0.014 0.000 1.131 103 W CB -1.062 28.405 29.460 0.011 0.000 0.884 103 W HN 0.929 nan 8.180 nan 0.000 0.540 104 H N -0.858 118.206 119.070 -0.010 0.000 3.094 104 H HA 0.482 5.039 4.556 0.002 0.000 0.346 104 H C -0.139 175.153 175.328 -0.059 0.000 1.238 104 H CA 0.214 56.197 56.048 -0.108 0.000 1.209 104 H CB 1.261 30.898 29.762 -0.208 0.000 1.911 104 H HN 1.111 nan 8.280 nan 0.000 0.540 105 G N 3.160 112.154 108.800 0.323 0.000 2.730 105 G HA2 0.104 4.064 3.960 -0.000 0.000 0.644 105 G HA3 0.104 4.064 3.960 -0.000 0.000 0.644 105 G C -1.187 173.859 174.900 0.244 0.000 1.168 105 G CA -0.208 45.044 45.100 0.254 0.000 1.240 105 G HN 0.710 nan 8.290 nan 0.000 0.551 106 K N 0.087 120.641 120.400 0.257 0.000 2.587 106 K HA 0.736 5.056 4.320 -0.000 0.000 0.256 106 K C -1.375 175.264 176.600 0.064 0.000 0.974 106 K CA -0.785 55.596 56.287 0.156 0.000 0.855 106 K CB 1.970 34.384 32.500 -0.144 0.000 1.292 106 K HN 0.447 nan 8.250 nan 0.000 0.444 107 T N 1.641 116.132 114.554 -0.105 0.000 2.924 107 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 107 T C -1.036 173.380 174.700 -0.474 0.000 1.045 107 T CA -0.360 61.437 62.100 -0.504 0.000 1.015 107 T CB 1.092 69.406 68.868 -0.923 0.000 1.103 107 T HN 0.750 nan 8.240 nan 0.000 0.496 108 c N 3.425 121.597 118.600 -0.713 0.000 2.719 108 c HA 0.957 5.527 4.570 -0.000 0.000 0.327 108 c C -0.169 173.364 174.090 -0.928 0.000 1.238 108 c CA -0.657 55.181 56.329 -0.818 0.000 1.727 108 c CB 1.004 42.844 42.510 -1.117 0.000 2.256 108 c HN 1.072 nan 8.230 nan 0.000 0.489 109 M N 0.189 119.337 119.600 -0.754 0.000 3.643 109 M HA 0.570 5.050 4.480 -0.000 0.000 0.321 109 M C -2.285 173.683 176.300 -0.554 0.000 1.394 109 M CA -0.768 54.263 55.300 -0.449 0.000 0.893 109 M CB 1.480 33.939 32.600 -0.236 0.000 1.901 109 M HN 0.542 nan 8.290 nan 0.000 0.513 110 Y N 0.126 120.460 120.300 0.058 0.000 2.442 110 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 110 Y C 0.803 176.736 175.900 0.055 0.000 0.976 110 Y CA 0.391 58.531 58.100 0.066 0.000 1.040 110 Y CB 2.059 40.588 38.460 0.114 0.000 1.228 110 Y HN 1.157 nan 8.280 nan 0.000 0.451 111 G N 1.563 110.448 108.800 0.143 0.000 2.582 111 G HA2 0.040 4.000 3.960 -0.000 0.000 0.288 111 G HA3 0.040 4.000 3.960 -0.000 0.000 0.288 111 G C 0.913 175.789 174.900 -0.041 0.000 1.247 111 G CA 0.400 45.527 45.100 0.045 0.000 0.972 111 G HN 2.024 nan 8.290 nan 0.000 0.557 112 G N -1.757 107.008 108.800 -0.059 0.000 2.147 112 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.244 112 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.244 112 G C 0.236 175.054 174.900 -0.136 0.000 1.005 112 G CA 0.894 45.947 45.100 -0.077 0.000 0.713 112 G HN 1.562 nan 8.290 nan 0.000 0.515 113 I N 1.283 121.716 120.570 -0.228 0.000 2.433 113 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 113 I C 0.340 176.271 176.117 -0.310 0.000 1.001 113 I CA -0.310 60.778 61.300 -0.353 0.000 1.119 113 I CB 2.240 39.837 38.000 -0.671 0.000 1.289 113 I HN 0.255 nan 8.210 nan 0.000 0.438 114 T N 2.589 117.066 114.554 -0.128 0.000 2.916 114 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 114 T C -0.520 174.260 174.700 0.134 0.000 1.031 114 T CA -1.172 60.951 62.100 0.039 0.000 0.993 114 T CB 1.794 70.695 68.868 0.054 0.000 1.045 114 T HN 0.504 nan 8.240 nan 0.000 0.454 115 K N 2.318 122.854 120.400 0.227 0.000 2.440 115 K HA 0.042 4.362 4.320 -0.000 0.000 0.270 115 K C 0.516 177.200 176.600 0.140 0.000 0.980 115 K CA -0.065 56.341 56.287 0.198 0.000 0.953 115 K CB 0.524 33.116 32.500 0.153 0.000 0.925 115 K HN 0.977 nan 8.250 nan 0.000 0.497 116 H N 0.662 119.748 119.070 0.028 0.000 2.284 116 H HA 0.043 4.599 4.556 0.000 0.000 0.314 116 H C -0.128 175.122 175.328 -0.130 0.000 1.058 116 H CA 0.853 56.864 56.048 -0.062 0.000 1.394 116 H CB 0.126 29.841 29.762 -0.079 0.000 1.431 116 H HN 0.779 nan 8.280 nan 0.000 0.537 117 E N 0.100 120.272 120.200 -0.047 0.000 2.465 117 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 117 E C 0.694 177.222 176.600 -0.120 0.000 0.980 117 E CA 0.920 57.257 56.400 -0.104 0.000 0.927 117 E CB 0.010 29.728 29.700 0.031 0.000 0.934 117 E HN 0.836 nan 8.360 nan 0.000 0.459 118 G N 4.948 113.659 108.800 -0.149 0.000 3.206 118 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.217 118 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.217 118 G C 1.053 175.883 174.900 -0.116 0.000 1.350 118 G CA 0.466 45.503 45.100 -0.105 0.000 0.836 118 G HN 0.659 nan 8.290 nan 0.000 0.548 119 N N 1.671 120.314 118.700 -0.095 0.000 2.651 119 N HA -0.009 4.731 4.740 -0.000 0.000 0.193 119 N C 0.884 176.412 175.510 0.030 0.000 1.149 119 N CA 1.142 54.176 53.050 -0.027 0.000 0.933 119 N CB -0.271 38.242 38.487 0.045 0.000 0.974 119 N HN 0.795 nan 8.380 nan 0.000 0.448 120 H N -1.629 117.290 119.070 -0.252 0.000 2.570 120 H HA 0.186 4.742 4.556 -0.000 0.000 0.342 120 H C -0.697 174.454 175.328 -0.294 0.000 1.245 120 H CA -0.911 55.011 56.048 -0.210 0.000 1.318 120 H CB 0.748 30.418 29.762 -0.152 0.000 1.694 120 H HN -0.071 nan 8.280 nan 0.000 0.592 121 F N 1.331 121.300 119.950 0.032 0.000 2.371 121 F HA 0.012 4.539 4.527 -0.000 0.000 0.363 121 F C 1.250 177.066 175.800 0.027 0.000 1.122 121 F CA -0.433 57.569 58.000 0.004 0.000 1.129 121 F CB 0.633 39.611 39.000 -0.036 0.000 1.173 121 F HN 0.549 nan 8.300 nan 0.000 0.489 122 D N 2.390 122.856 120.400 0.109 0.000 2.435 122 D HA -0.238 4.402 4.640 -0.000 0.000 0.206 122 D C 0.457 176.813 176.300 0.094 0.000 1.055 122 D CA 1.490 55.538 54.000 0.080 0.000 0.908 122 D CB -0.498 40.332 40.800 0.050 0.000 1.151 122 D HN 0.715 nan 8.370 nan 0.000 0.479 123 N N -0.741 118.015 118.700 0.093 0.000 2.236 123 N HA -0.002 4.738 4.740 -0.000 0.000 0.238 123 N C 0.871 176.431 175.510 0.085 0.000 1.244 123 N CA 0.436 53.532 53.050 0.077 0.000 0.848 123 N CB 0.274 38.801 38.487 0.067 0.000 1.094 123 N HN 0.170 nan 8.380 nan 0.000 0.448 124 G N 0.455 109.287 108.800 0.054 0.000 3.229 124 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 124 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 124 G C -0.366 174.543 174.900 0.014 0.000 1.256 124 G CA -0.216 44.911 45.100 0.046 0.000 1.042 124 G HN 0.649 nan 8.290 nan 0.000 0.497 125 N N 0.670 119.377 118.700 0.012 0.000 2.558 125 N HA 0.356 5.096 4.740 -0.000 0.000 0.233 125 N C 0.102 175.438 175.510 -0.289 0.000 1.038 125 N CA -0.352 52.647 53.050 -0.085 0.000 0.934 125 N CB 1.263 39.715 38.487 -0.059 0.000 1.175 125 N HN 0.087 nan 8.380 nan 0.000 0.512 126 L N 0.996 122.038 121.223 -0.301 0.000 2.452 126 L HA 0.193 4.533 4.340 -0.000 0.000 0.267 126 L C 0.764 177.262 176.870 -0.620 0.000 1.188 126 L CA -0.328 54.226 54.840 -0.477 0.000 0.821 126 L CB 0.528 42.446 42.059 -0.236 0.000 1.102 126 L HN 0.366 nan 8.230 nan 0.000 0.470 127 Q N 2.318 121.651 119.800 -0.778 0.000 2.349 127 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 127 Q C -0.789 175.044 176.000 -0.279 0.000 0.980 127 Q CA -0.195 55.275 55.803 -0.555 0.000 0.924 127 Q CB 0.520 28.953 28.738 -0.507 0.000 1.209 127 Q HN 0.365 nan 8.270 nan 0.000 0.445 128 N N 1.802 120.374 118.700 -0.213 0.000 2.513 128 N HA 0.233 4.973 4.740 -0.000 0.000 0.268 128 N C -0.947 174.475 175.510 -0.147 0.000 1.180 128 N CA -0.020 52.936 53.050 -0.157 0.000 0.948 128 N CB 0.918 39.323 38.487 -0.137 0.000 1.083 128 N HN 0.333 nan 8.380 nan 0.000 0.455 129 V N 1.680 121.503 119.914 -0.153 0.000 3.166 129 V HA 0.592 4.711 4.120 -0.000 0.000 0.317 129 V C -0.499 175.449 176.094 -0.244 0.000 1.136 129 V CA -0.915 61.284 62.300 -0.168 0.000 1.035 129 V CB 1.895 33.630 31.823 -0.148 0.000 1.110 129 V HN 0.470 nan 8.190 nan 0.000 0.450 130 L N 1.422 122.473 121.223 -0.287 0.000 2.436 130 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 130 L C -1.151 175.429 176.870 -0.484 0.000 0.974 130 L CA -0.125 54.484 54.840 -0.384 0.000 0.826 130 L CB 2.093 43.983 42.059 -0.283 0.000 1.291 130 L HN 0.387 nan 8.230 nan 0.000 0.406 131 V N 4.912 124.363 119.914 -0.772 0.000 2.459 131 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 131 V C -0.144 175.500 176.094 -0.750 0.000 1.029 131 V CA -0.619 61.154 62.300 -0.878 0.000 0.874 131 V CB 1.637 32.563 31.823 -1.495 0.000 0.985 131 V HN 0.699 nan 8.190 nan 0.000 0.438 132 R N 3.168 123.376 120.500 -0.487 0.000 2.295 132 R HA 0.625 4.965 4.340 -0.000 0.000 0.324 132 R C -1.226 174.820 176.300 -0.422 0.000 0.968 132 R CA -0.560 55.293 56.100 -0.413 0.000 0.837 132 R CB 1.972 32.085 30.300 -0.312 0.000 1.133 132 R HN 0.558 nan 8.270 nan 0.000 0.450 133 V N 4.036 123.707 119.914 -0.406 0.000 2.394 133 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 133 V C -0.716 175.057 176.094 -0.535 0.000 1.031 133 V CA -0.823 61.273 62.300 -0.340 0.000 0.881 133 V CB 0.707 32.457 31.823 -0.121 0.000 0.982 133 V HN 0.567 nan 8.190 nan 0.000 0.451 134 Y N 2.099 122.247 120.300 -0.253 0.000 2.328 134 Y HA 0.490 5.040 4.550 -0.000 0.000 0.336 134 Y C 0.459 176.288 175.900 -0.118 0.000 0.960 134 Y CA -0.715 57.292 58.100 -0.156 0.000 1.134 134 Y CB 1.614 39.989 38.460 -0.142 0.000 1.166 134 Y HN 0.646 nan 8.280 nan 0.000 0.464 135 E N 3.268 123.503 120.200 0.058 0.000 2.063 135 E HA 0.301 4.651 4.350 -0.000 0.000 0.265 135 E C -0.826 175.838 176.600 0.108 0.000 0.919 135 E CA -0.621 55.824 56.400 0.076 0.000 0.756 135 E CB 0.269 30.032 29.700 0.106 0.000 1.120 135 E HN 0.736 nan 8.360 nan 0.000 0.414 136 N N 3.754 122.523 118.700 0.114 0.000 2.932 136 N HA -0.163 4.577 4.740 -0.000 0.000 0.247 136 N C -0.595 174.975 175.510 0.100 0.000 1.101 136 N CA 0.280 53.389 53.050 0.099 0.000 0.672 136 N CB -0.553 37.986 38.487 0.086 0.000 0.985 136 N HN 0.587 nan 8.380 nan 0.000 0.561 137 K N -2.488 117.984 120.400 0.120 0.000 3.529 137 K HA -0.282 4.038 4.320 -0.000 0.000 0.313 137 K C 0.120 176.836 176.600 0.194 0.000 1.316 137 K CA 1.329 57.680 56.287 0.105 0.000 0.988 137 K CB -0.654 31.870 32.500 0.040 0.000 1.252 137 K HN 0.560 nan 8.250 nan 0.000 0.438 138 R N 1.828 122.462 120.500 0.224 0.000 2.343 138 R HA 0.189 4.529 4.340 -0.000 0.000 0.320 138 R C -0.499 175.883 176.300 0.137 0.000 0.956 138 R CA -0.562 55.649 56.100 0.186 0.000 0.836 138 R CB 0.847 31.196 30.300 0.082 0.000 1.151 138 R HN 0.071 nan 8.270 nan 0.000 0.450 139 N N 1.930 120.639 118.700 0.016 0.000 2.418 139 N HA -0.073 4.667 4.740 -0.000 0.000 0.277 139 N C 0.620 175.970 175.510 -0.267 0.000 1.317 139 N CA 0.488 53.225 53.050 -0.521 0.000 0.922 139 N CB 0.901 39.086 38.487 -0.503 0.000 1.194 139 N HN 0.608 nan 8.380 nan 0.000 0.485 140 T N 0.891 115.307 114.554 -0.230 0.000 3.040 140 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 140 T C 0.556 175.201 174.700 -0.091 0.000 1.064 140 T CA 0.114 62.149 62.100 -0.109 0.000 1.110 140 T CB 0.193 69.032 68.868 -0.047 0.000 0.921 140 T HN 0.358 nan 8.240 nan 0.000 0.480 141 I N -0.492 120.006 120.570 -0.120 0.000 3.229 141 I HA 0.679 4.849 4.170 -0.000 0.000 0.313 141 I C -1.668 174.387 176.117 -0.103 0.000 1.317 141 I CA -1.398 59.866 61.300 -0.061 0.000 0.940 141 I CB 2.041 40.063 38.000 0.036 0.000 1.315 141 I HN 0.098 nan 8.210 nan 0.000 0.484 142 S N 1.837 117.502 115.700 -0.059 0.000 2.547 142 S HA 0.879 5.348 4.470 -0.000 0.000 0.270 142 S C -1.459 173.091 174.600 -0.083 0.000 1.150 142 S CA -0.451 57.662 58.200 -0.146 0.000 0.850 142 S CB 1.978 65.037 63.200 -0.236 0.000 1.118 142 S HN 0.538 nan 8.310 nan 0.000 0.461 143 F N -0.461 119.273 119.950 -0.361 0.000 2.745 143 F HA 0.803 5.330 4.527 -0.000 0.000 0.316 143 F C -1.150 174.407 175.800 -0.406 0.000 1.155 143 F CA -0.946 56.770 58.000 -0.474 0.000 0.937 143 F CB 1.014 39.406 39.000 -1.014 0.000 1.361 143 F HN 0.441 nan 8.300 nan 0.000 0.472 144 E N 1.204 121.284 120.200 -0.201 0.000 2.238 144 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 144 E C -1.465 175.099 176.600 -0.059 0.000 0.887 144 E CA -1.299 54.978 56.400 -0.204 0.000 0.769 144 E CB 3.037 32.658 29.700 -0.133 0.000 1.187 144 E HN 0.678 nan 8.360 nan 0.000 0.416 145 V N -0.007 119.850 119.914 -0.095 0.000 2.680 145 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 145 V C -0.583 175.465 176.094 -0.076 0.000 1.052 145 V CA -0.949 61.334 62.300 -0.027 0.000 0.908 145 V CB 1.645 33.474 31.823 0.010 0.000 1.001 145 V HN 0.721 nan 8.190 nan 0.000 0.431 146 Q N 1.703 121.462 119.800 -0.068 0.000 2.266 146 Q HA 0.737 5.077 4.340 -0.000 0.000 0.261 146 Q C -0.804 175.123 176.000 -0.121 0.000 0.985 146 Q CA -0.347 55.394 55.803 -0.104 0.000 0.873 146 Q CB 2.246 30.931 28.738 -0.088 0.000 1.306 146 Q HN 1.047 nan 8.270 nan 0.000 0.447 147 T N 0.575 115.044 114.554 -0.141 0.000 2.903 147 T HA 0.212 4.562 4.350 -0.000 0.000 0.299 147 T C -0.470 174.162 174.700 -0.113 0.000 1.093 147 T CA -0.481 61.541 62.100 -0.130 0.000 1.002 147 T CB 1.096 69.904 68.868 -0.101 0.000 1.127 147 T HN 0.813 nan 8.240 nan 0.000 0.488 148 D N 2.032 122.377 120.400 -0.092 0.000 2.349 148 D HA 0.133 4.773 4.640 -0.000 0.000 0.214 148 D C 0.064 176.352 176.300 -0.020 0.000 1.063 148 D CA 0.021 53.967 54.000 -0.090 0.000 0.847 148 D CB 0.299 40.996 40.800 -0.171 0.000 0.933 148 D HN 0.366 nan 8.370 nan 0.000 0.513 149 K N 0.460 120.895 120.400 0.059 0.000 2.207 149 K HA 0.320 4.640 4.320 -0.000 0.000 0.255 149 K C 0.784 177.509 176.600 0.209 0.000 0.941 149 K CA -0.744 55.584 56.287 0.068 0.000 0.825 149 K CB 2.676 35.190 32.500 0.023 0.000 1.119 149 K HN -0.267 nan 8.250 nan 0.000 0.430 150 K N 0.585 120.981 120.400 -0.006 0.000 1.965 150 K HA -0.022 4.298 4.320 -0.000 0.000 0.214 150 K C 0.644 177.261 176.600 0.028 0.000 1.042 150 K CA 0.977 57.217 56.287 -0.078 0.000 0.950 150 K CB -0.074 32.264 32.500 -0.270 0.000 0.733 150 K HN 0.345 nan 8.250 nan 0.000 0.441 151 S N 1.176 116.881 115.700 0.009 0.000 2.430 151 S HA 0.170 4.640 4.470 -0.000 0.000 0.282 151 S C -0.841 173.785 174.600 0.044 0.000 1.186 151 S CA -0.470 57.753 58.200 0.038 0.000 1.060 151 S CB 0.354 63.578 63.200 0.039 0.000 0.966 151 S HN 0.125 nan 8.310 nan 0.000 0.501 152 V N 5.765 125.708 119.914 0.048 0.000 2.769 152 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 152 V C 0.068 176.175 176.094 0.022 0.000 1.061 152 V CA -0.724 61.592 62.300 0.026 0.000 0.931 152 V CB 2.244 34.081 31.823 0.022 0.000 1.010 152 V HN 0.924 nan 8.190 nan 0.000 0.433 153 T N 3.984 118.530 114.554 -0.012 0.000 2.916 153 T HA 0.393 4.743 4.350 -0.000 0.000 0.303 153 T C 1.373 176.059 174.700 -0.023 0.000 1.025 153 T CA 0.173 62.257 62.100 -0.027 0.000 1.142 153 T CB 1.261 70.097 68.868 -0.053 0.000 0.947 153 T HN 1.237 nan 8.240 nan 0.000 0.544 154 A N 2.025 124.810 122.820 -0.058 0.000 1.927 154 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 154 A C 2.371 179.972 177.584 0.029 0.000 1.185 154 A CA 2.117 54.055 52.037 -0.165 0.000 0.639 154 A CB -1.042 17.673 19.000 -0.474 0.000 0.820 154 A HN 0.993 nan 8.150 nan 0.000 0.451 155 Q N -0.426 119.316 119.800 -0.096 0.000 1.956 155 Q HA -0.315 4.025 4.340 -0.000 0.000 0.208 155 Q C 2.101 178.028 176.000 -0.121 0.000 0.998 155 Q CA 2.464 58.014 55.803 -0.422 0.000 0.855 155 Q CB -0.348 27.920 28.738 -0.784 0.000 0.928 155 Q HN 0.778 nan 8.270 nan 0.000 0.418 156 E N -0.196 119.951 120.200 -0.087 0.000 2.136 156 E HA -0.261 4.089 4.350 -0.000 0.000 0.208 156 E C 1.928 178.436 176.600 -0.153 0.000 1.035 156 E CA 2.007 58.282 56.400 -0.208 0.000 0.838 156 E CB -0.310 29.146 29.700 -0.406 0.000 0.748 156 E HN 0.526 nan 8.360 nan 0.000 0.459 157 L N 0.095 121.323 121.223 0.007 0.000 2.209 157 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 157 L C 2.384 179.377 176.870 0.205 0.000 1.094 157 L CA 0.811 55.706 54.840 0.091 0.000 0.790 157 L CB -0.335 41.839 42.059 0.193 0.000 0.932 157 L HN 0.226 nan 8.230 nan 0.000 0.447 158 D N 1.023 121.635 120.400 0.353 0.000 2.092 158 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 158 D C 2.141 178.621 176.300 0.300 0.000 0.994 158 D CA 1.591 55.834 54.000 0.405 0.000 0.828 158 D CB -0.002 41.159 40.800 0.603 0.000 0.963 158 D HN 0.193 nan 8.370 nan 0.000 0.450 159 I N 0.427 121.216 120.570 0.365 0.000 2.091 159 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 159 I C 2.490 178.824 176.117 0.362 0.000 1.061 159 I CA 1.438 63.041 61.300 0.505 0.000 1.317 159 I CB -0.190 38.132 38.000 0.537 0.000 1.031 159 I HN 0.001 nan 8.210 nan 0.000 0.401 160 K N 0.558 121.102 120.400 0.241 0.000 2.152 160 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 160 K C 2.152 178.906 176.600 0.256 0.000 1.048 160 K CA 1.465 57.867 56.287 0.192 0.000 0.933 160 K CB -0.291 32.252 32.500 0.072 0.000 0.721 160 K HN 0.396 nan 8.250 nan 0.000 0.447 161 A N 1.829 124.801 122.820 0.253 0.000 1.840 161 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 161 A C 2.077 179.798 177.584 0.228 0.000 1.198 161 A CA 0.994 53.225 52.037 0.324 0.000 0.608 161 A CB -0.226 18.897 19.000 0.204 0.000 0.839 161 A HN 0.111 nan 8.150 nan 0.000 0.443 162 R N 0.145 120.707 120.500 0.103 0.000 2.081 162 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 162 R C 1.997 178.356 176.300 0.099 0.000 1.131 162 R CA 1.393 57.491 56.100 -0.003 0.000 0.960 162 R CB -1.453 28.742 30.300 -0.175 0.000 0.856 162 R HN 0.796 nan 8.270 nan 0.000 0.436 163 N N 0.122 118.952 118.700 0.218 0.000 2.091 163 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 163 N C 1.704 177.267 175.510 0.088 0.000 1.021 163 N CA 1.167 54.341 53.050 0.207 0.000 0.862 163 N CB -0.115 38.529 38.487 0.262 0.000 1.018 163 N HN 0.129 nan 8.380 nan 0.000 0.429 164 F N 1.491 121.385 119.950 -0.093 0.000 2.051 164 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 164 F C 2.039 177.641 175.800 -0.329 0.000 1.122 164 F CA 1.248 59.060 58.000 -0.314 0.000 1.201 164 F CB -0.331 38.203 39.000 -0.776 0.000 0.978 164 F HN -0.006 nan 8.300 nan 0.000 0.472 165 L N -0.142 120.976 121.223 -0.175 0.000 2.201 165 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 165 L C 2.342 179.102 176.870 -0.183 0.000 1.105 165 L CA 0.874 55.610 54.840 -0.172 0.000 0.775 165 L CB -0.661 41.345 42.059 -0.089 0.000 0.913 165 L HN 0.250 nan 8.230 nan 0.000 0.440 166 I N 0.365 120.849 120.570 -0.144 0.000 2.113 166 I HA -0.317 3.853 4.170 -0.000 0.000 0.238 166 I C 2.029 178.084 176.117 -0.103 0.000 1.070 166 I CA 1.970 63.226 61.300 -0.073 0.000 1.332 166 I CB -0.453 37.583 38.000 0.060 0.000 1.044 166 I HN 0.382 nan 8.210 nan 0.000 0.402 167 N N 0.199 118.797 118.700 -0.169 0.000 2.244 167 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 167 N C 1.872 177.217 175.510 -0.276 0.000 1.016 167 N CA 0.591 53.524 53.050 -0.194 0.000 0.866 167 N CB 0.040 38.415 38.487 -0.188 0.000 0.980 167 N HN 0.214 nan 8.380 nan 0.000 0.430 168 K N 1.208 121.342 120.400 -0.445 0.000 2.078 168 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 168 K C 1.212 177.697 176.600 -0.193 0.000 1.043 168 K CA 0.943 56.993 56.287 -0.396 0.000 0.960 168 K CB 0.281 32.394 32.500 -0.645 0.000 0.761 168 K HN -0.041 nan 8.250 nan 0.000 0.448 169 K N 1.009 121.326 120.400 -0.138 0.000 2.397 169 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 169 K C -0.428 176.209 176.600 0.062 0.000 1.022 169 K CA -0.127 56.169 56.287 0.014 0.000 1.141 169 K CB -0.097 32.466 32.500 0.104 0.000 0.857 169 K HN 0.286 nan 8.250 nan 0.000 0.514 170 N N 1.391 120.086 118.700 -0.008 0.000 2.721 170 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 170 N C 0.885 176.426 175.510 0.051 0.000 1.072 170 N CA 0.115 53.169 53.050 0.007 0.000 0.710 170 N CB -0.827 37.650 38.487 -0.017 0.000 0.993 170 N HN 0.081 nan 8.380 nan 0.000 0.547 171 L N -0.096 121.146 121.223 0.033 0.000 2.030 171 L HA -0.189 4.151 4.340 -0.000 0.000 0.222 171 L C 0.107 176.917 176.870 -0.100 0.000 1.082 171 L CA 2.119 56.917 54.840 -0.070 0.000 0.785 171 L CB -0.161 41.618 42.059 -0.466 0.000 0.895 171 L HN 0.324 nan 8.230 nan 0.000 0.439 172 Y N -0.539 119.830 120.300 0.114 0.000 2.329 172 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 172 Y C 0.353 176.296 175.900 0.073 0.000 0.992 172 Y CA -1.209 56.935 58.100 0.073 0.000 1.151 172 Y CB 1.055 39.553 38.460 0.063 0.000 1.150 172 Y HN 0.092 nan 8.280 nan 0.000 0.450 173 E N 1.468 121.800 120.200 0.221 0.000 2.561 173 E HA 0.143 4.493 4.350 -0.000 0.000 0.254 173 E C 0.172 176.887 176.600 0.192 0.000 1.213 173 E CA -0.580 55.927 56.400 0.178 0.000 0.995 173 E CB 1.001 30.777 29.700 0.127 0.000 1.233 173 E HN 0.602 nan 8.360 nan 0.000 0.556 174 F N 1.413 121.406 119.950 0.073 0.000 2.060 174 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 174 F C 1.736 177.576 175.800 0.066 0.000 1.120 174 F CA 1.863 59.901 58.000 0.063 0.000 1.205 174 F CB -0.223 38.804 39.000 0.045 0.000 0.986 174 F HN 0.367 nan 8.300 nan 0.000 0.470 175 N N -0.867 117.881 118.700 0.080 0.000 2.051 175 N HA -0.043 4.696 4.740 -0.000 0.000 0.192 175 N C 1.251 176.756 175.510 -0.008 0.000 1.049 175 N CA 1.489 54.532 53.050 -0.011 0.000 0.845 175 N CB -0.352 38.178 38.487 0.073 0.000 1.031 175 N HN 0.267 nan 8.380 nan 0.000 0.425 176 S N -2.326 113.408 115.700 0.057 0.000 4.323 176 S HA 0.636 5.106 4.470 -0.000 0.000 0.245 176 S C -1.236 173.428 174.600 0.107 0.000 1.102 176 S CA -0.548 57.709 58.200 0.096 0.000 1.550 176 S CB 0.269 63.528 63.200 0.099 0.000 1.359 176 S HN 0.171 nan 8.310 nan 0.000 0.725 177 S N 0.151 115.911 115.700 0.100 0.000 2.556 177 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 177 S C -2.743 171.846 174.600 -0.019 0.000 1.135 177 S CA -1.022 57.235 58.200 0.096 0.000 0.858 177 S CB 1.402 64.725 63.200 0.206 0.000 1.114 177 S HN 0.332 nan 8.310 nan 0.000 0.468 178 P HA 0.158 nan 4.420 nan 0.000 0.239 178 P C -1.077 175.963 177.300 -0.435 0.000 1.184 178 P CA 0.852 63.716 63.100 -0.394 0.000 0.760 178 P CB -0.326 31.002 31.700 -0.620 0.000 0.884 179 Y N -1.446 118.885 120.300 0.052 0.000 2.373 179 Y HA 0.203 4.753 4.550 -0.000 0.000 0.336 179 Y C 1.466 177.413 175.900 0.078 0.000 0.979 179 Y CA -0.832 57.301 58.100 0.055 0.000 1.080 179 Y CB 2.059 40.543 38.460 0.040 0.000 1.190 179 Y HN -0.293 nan 8.280 nan 0.000 0.446 180 E N 1.631 121.968 120.200 0.228 0.000 2.076 180 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 180 E C 0.509 177.225 176.600 0.193 0.000 0.979 180 E CA 1.480 57.986 56.400 0.176 0.000 0.807 180 E CB 0.306 30.087 29.700 0.135 0.000 0.761 180 E HN 0.661 nan 8.360 nan 0.000 0.454 181 T N -3.651 111.024 114.554 0.202 0.000 2.838 181 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 181 T C -0.076 174.736 174.700 0.187 0.000 1.113 181 T CA -0.517 61.701 62.100 0.197 0.000 1.008 181 T CB 1.800 70.770 68.868 0.171 0.000 1.259 181 T HN 0.261 nan 8.240 nan 0.000 0.520 182 G N 0.151 109.085 108.800 0.223 0.000 2.442 182 G HA2 0.572 4.532 3.960 -0.000 0.000 0.296 182 G HA3 0.572 4.532 3.960 -0.000 0.000 0.296 182 G C -1.876 173.227 174.900 0.338 0.000 1.564 182 G CA -0.624 44.580 45.100 0.175 0.000 0.828 182 G HN 1.515 nan 8.290 nan 0.000 0.571 183 Y N -0.834 119.551 120.300 0.142 0.000 2.609 183 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 183 Y C -1.319 174.717 175.900 0.227 0.000 1.129 183 Y CA -1.676 56.576 58.100 0.253 0.000 1.040 183 Y CB 1.826 40.443 38.460 0.262 0.000 1.310 183 Y HN 0.657 nan 8.280 nan 0.000 0.460 184 I N 3.349 124.141 120.570 0.370 0.000 2.355 184 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 184 I C -1.030 175.270 176.117 0.304 0.000 0.999 184 I CA -0.804 60.593 61.300 0.163 0.000 1.163 184 I CB 0.911 39.026 38.000 0.193 0.000 1.316 184 I HN 0.748 nan 8.210 nan 0.000 0.454 185 K N 7.385 127.865 120.400 0.133 0.000 2.234 185 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 185 K C -1.497 174.984 176.600 -0.199 0.000 1.038 185 K CA -0.501 55.895 56.287 0.182 0.000 0.888 185 K CB 0.851 33.503 32.500 0.253 0.000 1.091 185 K HN 0.402 nan 8.250 nan 0.000 0.467 186 F N 5.119 124.924 119.950 -0.241 0.000 2.410 186 F HA 0.371 4.898 4.527 0.000 0.000 0.349 186 F C 0.281 175.813 175.800 -0.446 0.000 1.117 186 F CA -0.585 57.115 58.000 -0.499 0.000 1.104 186 F CB 0.911 39.221 39.000 -1.150 0.000 1.122 186 F HN 0.266 nan 8.300 nan 0.000 0.483 187 I N 3.221 123.677 120.570 -0.189 0.000 2.382 187 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 187 I C -0.349 175.714 176.117 -0.090 0.000 1.007 187 I CA -0.598 60.627 61.300 -0.126 0.000 1.142 187 I CB 1.227 39.176 38.000 -0.085 0.000 1.289 187 I HN 0.539 nan 8.210 nan 0.000 0.453 188 E N 4.226 124.382 120.200 -0.074 0.000 2.331 188 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 188 E C 0.768 177.362 176.600 -0.009 0.000 1.036 188 E CA -0.365 56.021 56.400 -0.023 0.000 0.864 188 E CB 0.947 30.654 29.700 0.011 0.000 1.035 188 E HN 0.617 nan 8.360 nan 0.000 0.408 189 N N 2.469 121.169 118.700 -0.001 0.000 2.334 189 N HA -0.248 4.492 4.740 -0.000 0.000 0.187 189 N C 0.734 176.247 175.510 0.005 0.000 1.016 189 N CA 1.230 54.279 53.050 -0.001 0.000 0.879 189 N CB -0.301 38.188 38.487 0.003 0.000 0.965 189 N HN 0.436 nan 8.380 nan 0.000 0.438 190 N N -1.064 117.644 118.700 0.014 0.000 2.314 190 N HA 0.154 4.894 4.740 -0.000 0.000 0.200 190 N C 1.110 176.631 175.510 0.018 0.000 1.135 190 N CA 0.456 53.517 53.050 0.018 0.000 0.835 190 N CB -0.081 38.421 38.487 0.026 0.000 0.989 190 N HN 0.405 nan 8.380 nan 0.000 0.478 191 G N -0.075 108.732 108.800 0.011 0.000 2.279 191 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.223 191 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.223 191 G C 0.035 174.945 174.900 0.017 0.000 1.015 191 G CA -0.002 45.104 45.100 0.010 0.000 0.621 191 G HN 0.700 nan 8.290 nan 0.000 0.506 192 N N 1.651 120.369 118.700 0.030 0.000 2.454 192 N HA 0.462 5.202 4.740 -0.000 0.000 0.254 192 N C 0.119 175.642 175.510 0.021 0.000 1.228 192 N CA 1.435 54.516 53.050 0.052 0.000 0.900 192 N CB 0.568 39.107 38.487 0.087 0.000 1.089 192 N HN 0.662 nan 8.380 nan 0.000 0.449 193 T N 0.778 115.364 114.554 0.052 0.000 2.937 193 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 193 T C -0.690 174.100 174.700 0.151 0.000 0.991 193 T CA -0.882 61.228 62.100 0.017 0.000 0.990 193 T CB -0.038 68.871 68.868 0.069 0.000 0.991 193 T HN 0.363 nan 8.240 nan 0.000 0.440 194 F N 0.878 120.918 119.950 0.150 0.000 2.575 194 F HA 0.971 5.498 4.527 0.001 0.000 0.330 194 F C -1.050 174.849 175.800 0.164 0.000 1.056 194 F CA -1.852 56.190 58.000 0.071 0.000 0.964 194 F CB 1.413 40.382 39.000 -0.053 0.000 1.258 194 F HN 0.862 nan 8.300 nan 0.000 0.484 195 W N 1.015 122.502 121.300 0.312 0.000 3.479 195 W HA 0.570 5.231 4.660 0.001 0.000 0.304 195 W C -2.889 173.838 176.519 0.348 0.000 1.243 195 W CA -1.744 55.751 57.345 0.250 0.000 1.202 195 W CB 0.308 29.949 29.460 0.302 0.000 1.346 195 W HN 0.749 nan 8.180 nan 0.000 0.539 196 Y N 1.804 122.464 120.300 0.599 0.000 2.429 196 Y HA 0.183 4.733 4.550 0.000 0.000 0.342 196 Y C 0.378 176.608 175.900 0.551 0.000 1.004 196 Y CA -1.042 57.267 58.100 0.348 0.000 1.075 196 Y CB 2.180 40.860 38.460 0.367 0.000 1.214 196 Y HN 0.259 nan 8.280 nan 0.000 0.455 197 D N 3.052 123.795 120.400 0.572 0.000 2.277 197 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 197 D C 0.101 176.724 176.300 0.539 0.000 1.134 197 D CA 0.050 54.363 54.000 0.521 0.000 0.863 197 D CB 1.377 42.338 40.800 0.269 0.000 1.143 197 D HN 0.645 nan 8.370 nan 0.000 0.458 198 M N 2.361 122.259 119.600 0.496 0.000 2.441 198 M HA 0.116 4.596 4.480 -0.000 0.000 0.244 198 M C 0.270 176.830 176.300 0.433 0.000 1.122 198 M CA 0.231 55.827 55.300 0.493 0.000 1.041 198 M CB 0.406 33.222 32.600 0.360 0.000 1.438 198 M HN 0.216 nan 8.290 nan 0.000 0.484 199 M N 1.862 121.676 119.600 0.356 0.000 2.363 199 M HA 0.412 4.892 4.480 -0.000 0.000 0.343 199 M C -2.343 174.060 176.300 0.172 0.000 1.165 199 M CA -2.255 53.176 55.300 0.218 0.000 1.046 199 M CB 0.923 33.676 32.600 0.255 0.000 1.648 199 M HN -0.222 nan 8.290 nan 0.000 0.452 200 P HA 0.205 nan 4.420 nan 0.000 0.275 200 P C -0.743 176.493 177.300 -0.107 0.000 1.228 200 P CA -0.387 62.553 63.100 -0.267 0.000 0.786 200 P CB 0.293 31.343 31.700 -1.083 0.000 0.927 201 A N 5.066 127.817 122.820 -0.114 0.000 2.587 201 A HA 0.137 4.457 4.320 -0.000 0.000 0.235 201 A C -1.793 175.717 177.584 -0.124 0.000 1.044 201 A CA -0.527 51.211 52.037 -0.499 0.000 0.754 201 A CB -1.827 17.050 19.000 -0.205 0.000 0.968 201 A HN 0.449 nan 8.150 nan 0.000 0.509 202 P HA 0.233 nan 4.420 nan 0.000 0.263 202 P C 0.801 178.151 177.300 0.083 0.000 1.162 202 P CA 2.062 65.183 63.100 0.035 0.000 0.758 202 P CB 0.259 31.966 31.700 0.012 0.000 0.773 203 G N 2.579 111.432 108.800 0.089 0.000 2.278 203 G HA2 0.111 4.071 3.960 -0.000 0.000 0.265 203 G HA3 0.111 4.071 3.960 -0.000 0.000 0.265 203 G C -0.724 174.115 174.900 -0.102 0.000 1.329 203 G CA 0.151 45.271 45.100 0.034 0.000 1.017 203 G HN 0.473 nan 8.290 nan 0.000 0.472 204 D N -1.035 119.294 120.400 -0.117 0.000 2.401 204 D HA 0.136 4.776 4.640 -0.000 0.000 0.269 204 D C 0.500 176.712 176.300 -0.147 0.000 1.117 204 D CA 0.400 54.235 54.000 -0.274 0.000 0.829 204 D CB 0.419 41.115 40.800 -0.174 0.000 1.350 204 D HN 0.577 nan 8.370 nan 0.000 0.529 205 K N 0.104 120.518 120.400 0.022 0.000 2.098 205 K HA 0.508 4.828 4.320 -0.000 0.000 0.258 205 K C -1.166 175.628 176.600 0.324 0.000 0.973 205 K CA -0.804 55.549 56.287 0.110 0.000 0.898 205 K CB 1.765 34.298 32.500 0.055 0.000 1.057 205 K HN -0.075 nan 8.250 nan 0.000 0.447 206 F N 2.040 122.069 119.950 0.133 0.000 2.445 206 F HA 0.196 4.724 4.527 0.001 0.000 0.348 206 F C -0.786 175.028 175.800 0.023 0.000 1.125 206 F CA -1.324 56.742 58.000 0.109 0.000 0.983 206 F CB 1.067 40.127 39.000 0.100 0.000 1.198 206 F HN 0.430 nan 8.300 nan 0.000 0.436 207 D N 5.399 125.479 120.400 -0.533 0.000 2.374 207 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 207 D C 0.979 176.754 176.300 -0.875 0.000 1.229 207 D CA 0.403 54.067 54.000 -0.560 0.000 0.895 207 D CB 1.042 41.654 40.800 -0.312 0.000 1.046 207 D HN 0.744 nan 8.370 nan 0.000 0.498 208 Q N 1.453 120.810 119.800 -0.738 0.000 2.050 208 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 208 Q C 1.862 177.612 176.000 -0.417 0.000 0.980 208 Q CA 1.430 56.941 55.803 -0.487 0.000 0.840 208 Q CB -0.077 28.561 28.738 -0.167 0.000 0.898 208 Q HN 0.463 nan 8.270 nan 0.000 0.424 209 S N 0.899 116.206 115.700 -0.655 0.000 2.343 209 S HA -0.220 4.250 4.470 -0.000 0.000 0.219 209 S C 1.963 176.391 174.600 -0.287 0.000 1.033 209 S CA 1.480 59.248 58.200 -0.720 0.000 1.014 209 S CB -0.167 62.474 63.200 -0.932 0.000 0.915 209 S HN 0.260 nan 8.310 nan 0.000 0.435 210 K N -0.773 119.465 120.400 -0.271 0.000 2.077 210 K HA -0.244 4.076 4.320 -0.000 0.000 0.213 210 K C 2.107 178.555 176.600 -0.254 0.000 1.051 210 K CA 2.109 58.261 56.287 -0.226 0.000 0.929 210 K CB -0.550 31.856 32.500 -0.158 0.000 0.715 210 K HN 0.606 nan 8.250 nan 0.000 0.451 211 Y N 1.026 121.129 120.300 -0.328 0.000 2.145 211 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 211 Y C 1.715 177.447 175.900 -0.279 0.000 1.145 211 Y CA 1.659 59.620 58.100 -0.233 0.000 1.148 211 Y CB -0.014 38.367 38.460 -0.132 0.000 0.981 211 Y HN 0.024 nan 8.280 nan 0.000 0.507 212 L N -0.440 120.685 121.223 -0.162 0.000 2.395 212 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 212 L C 2.543 179.090 176.870 -0.538 0.000 1.130 212 L CA 0.675 55.426 54.840 -0.149 0.000 0.826 212 L CB -0.522 41.772 42.059 0.390 0.000 0.941 212 L HN 0.334 nan 8.230 nan 0.000 0.451 213 M N 0.671 119.735 119.600 -0.892 0.000 2.143 213 M HA -0.302 4.178 4.480 -0.000 0.000 0.258 213 M C 2.479 178.311 176.300 -0.781 0.000 1.071 213 M CA 2.064 56.561 55.300 -1.339 0.000 1.088 213 M CB -0.167 31.917 32.600 -0.860 0.000 1.360 213 M HN 0.456 nan 8.290 nan 0.000 0.404 214 M N -1.075 118.084 119.600 -0.735 0.000 2.337 214 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 214 M C 0.685 176.682 176.300 -0.505 0.000 1.067 214 M CA 1.757 56.654 55.300 -0.673 0.000 1.074 214 M CB -1.098 30.984 32.600 -0.865 0.000 1.395 214 M HN 0.265 nan 8.290 nan 0.000 0.431 215 Y N 1.109 121.230 120.300 -0.298 0.000 2.488 215 Y HA 0.078 4.627 4.550 -0.001 0.000 0.319 215 Y C 2.025 177.893 175.900 -0.054 0.000 1.212 215 Y CA -0.249 57.765 58.100 -0.144 0.000 1.273 215 Y CB -0.863 37.592 38.460 -0.009 0.000 1.074 215 Y HN 0.526 nan 8.280 nan 0.000 0.503 216 N N 1.235 119.954 118.700 0.032 0.000 2.062 216 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 216 N C 1.547 177.082 175.510 0.040 0.000 1.042 216 N CA 1.405 54.487 53.050 0.054 0.000 0.845 216 N CB -0.100 38.348 38.487 -0.066 0.000 1.024 216 N HN 0.434 nan 8.380 nan 0.000 0.424 217 D N 0.644 121.029 120.400 -0.024 0.000 2.347 217 D HA -0.281 4.359 4.640 -0.000 0.000 0.208 217 D C 0.262 176.557 176.300 -0.008 0.000 0.994 217 D CA 1.012 54.991 54.000 -0.035 0.000 0.924 217 D CB -1.350 39.389 40.800 -0.102 0.000 0.892 217 D HN 0.456 nan 8.370 nan 0.000 0.471 218 N N -0.928 117.780 118.700 0.012 0.000 2.710 218 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 218 N C -0.851 174.648 175.510 -0.019 0.000 1.059 218 N CA 0.459 53.508 53.050 -0.000 0.000 0.720 218 N CB -0.386 38.104 38.487 0.005 0.000 0.983 218 N HN 0.116 nan 8.380 nan 0.000 0.544 219 K N 1.017 121.373 120.400 -0.073 0.000 2.511 219 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 219 K C 0.100 176.664 176.600 -0.059 0.000 1.008 219 K CA 0.800 57.009 56.287 -0.131 0.000 1.050 219 K CB 0.337 32.606 32.500 -0.384 0.000 0.889 219 K HN 0.338 nan 8.250 nan 0.000 0.484 220 T N -0.611 113.947 114.554 0.007 0.000 2.908 220 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 220 T C 0.110 174.874 174.700 0.106 0.000 1.034 220 T CA -0.986 61.144 62.100 0.050 0.000 1.010 220 T CB 1.623 70.525 68.868 0.057 0.000 1.068 220 T HN 0.303 nan 8.240 nan 0.000 0.481 221 V N -1.642 118.341 119.914 0.115 0.000 3.160 221 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 221 V C -1.177 174.975 176.094 0.098 0.000 1.181 221 V CA -1.348 61.035 62.300 0.138 0.000 1.047 221 V CB 1.808 33.745 31.823 0.190 0.000 1.068 221 V HN 0.990 nan 8.190 nan 0.000 0.441 222 D N 0.823 121.273 120.400 0.084 0.000 2.313 222 D HA 0.367 5.007 4.640 -0.000 0.000 0.239 222 D C 1.401 177.747 176.300 0.076 0.000 1.142 222 D CA 0.438 54.479 54.000 0.069 0.000 0.847 222 D CB 1.709 42.540 40.800 0.051 0.000 1.082 222 D HN 0.909 nan 8.370 nan 0.000 0.480 223 S N 3.488 119.245 115.700 0.096 0.000 2.465 223 S HA -0.271 4.199 4.470 -0.000 0.000 0.241 223 S C 1.548 176.190 174.600 0.071 0.000 1.000 223 S CA 1.192 59.448 58.200 0.093 0.000 0.964 223 S CB -0.292 62.987 63.200 0.132 0.000 0.763 223 S HN 0.692 nan 8.310 nan 0.000 0.512 224 K N 1.000 121.458 120.400 0.096 0.000 2.348 224 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 224 K C 1.887 178.503 176.600 0.026 0.000 1.052 224 K CA 0.802 57.128 56.287 0.066 0.000 1.004 224 K CB -0.074 32.502 32.500 0.127 0.000 0.873 224 K HN 0.422 nan 8.250 nan 0.000 0.523 225 S N 0.003 115.718 115.700 0.026 0.000 2.514 225 S HA 0.124 4.593 4.470 -0.000 0.000 0.223 225 S C 0.702 175.297 174.600 -0.009 0.000 1.046 225 S CA -0.434 57.770 58.200 0.006 0.000 0.914 225 S CB 0.131 63.339 63.200 0.013 0.000 0.807 225 S HN 0.079 nan 8.310 nan 0.000 0.497 226 V N 3.207 123.120 119.914 -0.001 0.000 2.740 226 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 226 V C -0.728 175.325 176.094 -0.067 0.000 1.054 226 V CA 0.095 62.385 62.300 -0.016 0.000 1.106 226 V CB 0.752 32.597 31.823 0.037 0.000 0.957 226 V HN 0.335 nan 8.190 nan 0.000 0.486 227 K N 6.661 126.999 120.400 -0.104 0.000 2.324 227 K HA 0.596 4.916 4.320 -0.000 0.000 0.253 227 K C -1.239 175.216 176.600 -0.242 0.000 0.932 227 K CA -0.583 55.609 56.287 -0.159 0.000 0.799 227 K CB 2.170 34.596 32.500 -0.122 0.000 1.154 227 K HN 0.407 nan 8.250 nan 0.000 0.425 228 I N 2.012 122.388 120.570 -0.323 0.000 2.545 228 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 228 I C -0.103 175.788 176.117 -0.376 0.000 1.040 228 I CA -0.833 60.178 61.300 -0.483 0.000 1.068 228 I CB 1.851 39.509 38.000 -0.570 0.000 1.251 228 I HN 0.590 nan 8.210 nan 0.000 0.424 229 E N 4.521 124.513 120.200 -0.346 0.000 2.340 229 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 229 E C -1.464 174.882 176.600 -0.423 0.000 0.891 229 E CA -0.923 55.287 56.400 -0.316 0.000 0.757 229 E CB 3.165 32.760 29.700 -0.175 0.000 1.231 229 E HN 0.171 nan 8.360 nan 0.000 0.439 230 V N 2.841 122.472 119.914 -0.472 0.000 2.326 230 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 230 V C -0.823 174.923 176.094 -0.580 0.000 1.015 230 V CA -0.661 61.384 62.300 -0.425 0.000 0.823 230 V CB 0.866 32.552 31.823 -0.229 0.000 1.009 230 V HN 0.642 nan 8.190 nan 0.000 0.436 231 H N 6.614 125.354 119.070 -0.550 0.000 2.690 231 H HA 0.498 5.054 4.556 -0.000 0.000 0.289 231 H C -0.462 174.669 175.328 -0.328 0.000 1.089 231 H CA -0.077 55.659 56.048 -0.520 0.000 1.299 231 H CB 1.164 30.327 29.762 -0.998 0.000 1.405 231 H HN 0.422 nan 8.280 nan 0.000 0.463 232 L N 2.246 123.394 121.223 -0.125 0.000 2.303 232 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 232 L C 0.612 177.485 176.870 0.005 0.000 1.011 232 L CA -0.835 53.912 54.840 -0.155 0.000 0.818 232 L CB 2.247 43.989 42.059 -0.528 0.000 1.326 232 L HN 0.558 nan 8.230 nan 0.000 0.435 233 T N -2.442 112.179 114.554 0.111 0.000 2.868 233 T HA 0.615 4.965 4.350 -0.000 0.000 0.306 233 T C -0.728 174.124 174.700 0.254 0.000 1.224 233 T CA -0.690 61.514 62.100 0.174 0.000 1.012 233 T CB 1.967 70.914 68.868 0.131 0.000 1.221 233 T HN 0.630 nan 8.240 nan 0.000 0.499 234 T N 0.589 115.258 114.554 0.192 0.000 2.815 234 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 234 T C 0.733 175.486 174.700 0.088 0.000 1.000 234 T CA -0.965 61.217 62.100 0.137 0.000 0.958 234 T CB 1.814 70.738 68.868 0.092 0.000 0.944 234 T HN 0.557 nan 8.240 nan 0.000 0.442 235 K N 2.304 122.751 120.400 0.078 0.000 2.103 235 K HA -0.026 4.293 4.320 -0.000 0.000 0.204 235 K C 1.422 178.047 176.600 0.042 0.000 1.052 235 K CA 0.808 57.131 56.287 0.059 0.000 0.945 235 K CB -0.238 32.298 32.500 0.059 0.000 0.722 235 K HN 0.604 nan 8.250 nan 0.000 0.443 236 N N -0.360 118.360 118.700 0.033 0.000 2.122 236 N HA -0.018 4.722 4.740 -0.000 0.000 0.187 236 N C 0.578 176.097 175.510 0.015 0.000 1.065 236 N CA 1.725 54.786 53.050 0.019 0.000 0.960 236 N CB -0.173 38.319 38.487 0.009 0.000 1.115 236 N HN 0.279 nan 8.380 nan 0.000 0.482 237 G N 0.000 108.801 108.800 0.002 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.101 45.100 0.001 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925