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 2p7q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPXXXXX DATA SEQUENCE XXEGRSIYFY DFDNHLFELH AGTLEQRLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 2.645 123.202 120.570 -0.021 0.000 2.943 2 I HA -0.047 4.122 4.170 -0.001 0.000 0.296 2 I C 1.126 177.231 176.117 -0.020 0.000 1.220 2 I CA 0.840 62.125 61.300 -0.026 0.000 1.409 2 I CB 0.015 37.993 38.000 -0.036 0.000 1.374 2 I HN 0.702 nan 8.210 nan 0.000 0.545 3 S N 4.314 120.006 115.700 -0.014 0.000 2.414 3 S HA 0.238 4.707 4.470 -0.001 0.000 0.227 3 S C 1.003 175.598 174.600 -0.009 0.000 1.022 3 S CA 0.605 58.801 58.200 -0.007 0.000 0.958 3 S CB 0.339 63.541 63.200 0.003 0.000 0.797 3 S HN 0.996 nan 8.310 nan 0.000 0.493 4 G N 0.484 109.273 108.800 -0.018 0.000 2.345 4 G HA2 0.315 4.274 3.960 -0.001 0.000 0.285 4 G HA3 0.315 4.274 3.960 -0.001 0.000 0.285 4 G C -1.966 172.911 174.900 -0.038 0.000 1.297 4 G CA -1.003 44.083 45.100 -0.024 0.000 0.875 4 G HN 0.200 nan 8.290 nan 0.000 0.506 5 L N 1.201 122.397 121.223 -0.044 0.000 2.367 5 L HA 0.658 4.997 4.340 -0.001 0.000 0.275 5 L C 1.615 178.464 176.870 -0.035 0.000 1.129 5 L CA 1.164 55.960 54.840 -0.073 0.000 0.839 5 L CB 1.514 43.525 42.059 -0.081 0.000 1.133 5 L HN 0.744 nan 8.230 nan 0.000 0.453 6 S N 3.939 119.583 115.700 -0.093 0.000 2.398 6 S HA 0.163 4.632 4.470 -0.001 0.000 0.220 6 S C 0.099 174.703 174.600 0.006 0.000 1.046 6 S CA 0.687 58.891 58.200 0.006 0.000 0.953 6 S CB -0.123 63.045 63.200 -0.054 0.000 0.856 6 S HN 0.912 nan 8.310 nan 0.000 0.506 7 H N -1.709 117.173 119.070 -0.313 0.000 2.921 7 H HA 0.356 4.911 4.556 -0.001 0.000 0.287 7 H C -1.813 173.269 175.328 -0.409 0.000 1.434 7 H CA -0.889 54.858 56.048 -0.501 0.000 1.178 7 H CB -0.154 28.804 29.762 -1.340 0.000 1.836 7 H HN 0.231 nan 8.280 nan 0.000 0.495 8 I N 1.648 122.083 120.570 -0.226 0.000 2.436 8 I HA 0.292 4.462 4.170 -0.001 0.000 0.289 8 I C -0.383 175.674 176.117 -0.099 0.000 1.010 8 I CA -0.495 60.696 61.300 -0.183 0.000 1.098 8 I CB 2.205 40.122 38.000 -0.139 0.000 1.266 8 I HN 0.498 nan 8.210 nan 0.000 0.434 9 T N 7.183 121.694 114.554 -0.072 0.000 2.779 9 T HA 0.629 4.979 4.350 -0.001 0.000 0.280 9 T C -0.301 174.393 174.700 -0.010 0.000 0.987 9 T CA -0.402 61.689 62.100 -0.016 0.000 0.966 9 T CB 0.971 69.846 68.868 0.011 0.000 0.933 9 T HN 0.262 nan 8.240 nan 0.000 0.442 10 L N 3.902 125.137 121.223 0.020 0.000 2.346 10 L HA 0.626 4.965 4.340 -0.001 0.000 0.274 10 L C -0.544 176.412 176.870 0.143 0.000 1.007 10 L CA -1.290 53.552 54.840 0.002 0.000 0.818 10 L CB 1.538 43.493 42.059 -0.173 0.000 1.284 10 L HN 0.359 nan 8.230 nan 0.000 0.424 11 I N 3.302 124.016 120.570 0.239 0.000 2.392 11 I HA 0.551 4.720 4.170 -0.001 0.000 0.295 11 I C 0.030 176.312 176.117 0.275 0.000 0.985 11 I CA -0.607 60.824 61.300 0.218 0.000 1.221 11 I CB 1.664 39.759 38.000 0.158 0.000 1.366 11 I HN 0.321 nan 8.210 nan 0.000 0.467 12 V N 3.254 123.296 119.914 0.213 0.000 3.078 12 V HA 0.595 4.714 4.120 -0.001 0.000 0.311 12 V C 0.384 176.568 176.094 0.150 0.000 1.138 12 V CA -0.885 61.537 62.300 0.203 0.000 1.007 12 V CB 2.321 34.285 31.823 0.235 0.000 1.045 12 V HN 0.622 nan 8.190 nan 0.000 0.432 13 K N 0.587 121.066 120.400 0.132 0.000 2.186 13 K HA 0.175 4.494 4.320 -0.001 0.000 0.202 13 K C 0.551 177.208 176.600 0.096 0.000 1.052 13 K CA 1.400 57.746 56.287 0.098 0.000 0.965 13 K CB 0.065 32.611 32.500 0.077 0.000 0.746 13 K HN 0.905 nan 8.250 nan 0.000 0.457 14 D N 0.376 120.845 120.400 0.116 0.000 2.462 14 D HA 0.024 4.663 4.640 -0.001 0.000 0.245 14 D C 0.524 176.908 176.300 0.140 0.000 1.122 14 D CA -0.229 53.831 54.000 0.099 0.000 0.864 14 D CB 1.206 42.037 40.800 0.052 0.000 1.098 14 D HN -0.051 nan 8.370 nan 0.000 0.541 15 L N 5.075 126.381 121.223 0.138 0.000 2.017 15 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 15 L C 1.742 178.723 176.870 0.185 0.000 1.073 15 L CA 1.682 56.627 54.840 0.174 0.000 0.745 15 L CB -0.409 41.741 42.059 0.152 0.000 0.894 15 L HN 0.398 nan 8.230 nan 0.000 0.432 16 N N -0.367 118.415 118.700 0.137 0.000 2.188 16 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 16 N C 1.757 177.352 175.510 0.142 0.000 1.018 16 N CA 1.179 54.308 53.050 0.132 0.000 0.858 16 N CB -0.170 38.367 38.487 0.083 0.000 0.989 16 N HN 0.437 nan 8.380 nan 0.000 0.426 17 K N 0.272 120.741 120.400 0.115 0.000 2.026 17 K HA -0.019 4.300 4.320 -0.001 0.000 0.208 17 K C 1.942 178.731 176.600 0.314 0.000 1.048 17 K CA 1.323 57.671 56.287 0.100 0.000 0.929 17 K CB -0.262 32.190 32.500 -0.081 0.000 0.713 17 K HN 0.148 nan 8.250 nan 0.000 0.439 18 T N 0.868 115.628 114.554 0.343 0.000 2.746 18 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 18 T C 1.924 176.819 174.700 0.325 0.000 1.039 18 T CA 1.690 64.020 62.100 0.383 0.000 1.142 18 T CB -0.348 68.687 68.868 0.279 0.000 0.866 18 T HN 0.275 nan 8.240 nan 0.000 0.444 19 T N 2.212 116.918 114.554 0.252 0.000 2.607 19 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 19 T C 2.400 177.201 174.700 0.170 0.000 1.049 19 T CA 1.443 63.662 62.100 0.199 0.000 1.162 19 T CB -0.737 68.349 68.868 0.363 0.000 0.863 19 T HN 0.448 nan 8.240 nan 0.000 0.424 20 A N 0.937 123.883 122.820 0.210 0.000 1.948 20 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 20 A C 2.030 179.725 177.584 0.185 0.000 1.177 20 A CA 1.857 53.998 52.037 0.174 0.000 0.636 20 A CB -1.022 18.075 19.000 0.161 0.000 0.815 20 A HN 0.545 nan 8.150 nan 0.000 0.449 21 F N 0.585 120.613 119.950 0.130 0.000 2.075 21 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 21 F C 1.903 177.720 175.800 0.027 0.000 1.113 21 F CA 1.841 59.904 58.000 0.105 0.000 1.218 21 F CB -0.392 38.710 39.000 0.169 0.000 0.984 21 F HN 0.144 nan 8.300 nan 0.000 0.472 22 L N 0.043 121.238 121.223 -0.046 0.000 2.042 22 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 22 L C 2.547 179.337 176.870 -0.133 0.000 1.076 22 L CA 1.750 56.494 54.840 -0.160 0.000 0.749 22 L CB -0.982 40.825 42.059 -0.419 0.000 0.893 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 Q N -0.287 119.464 119.800 -0.081 0.000 2.016 23 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 23 Q C 2.039 177.996 176.000 -0.071 0.000 0.978 23 Q CA 1.384 57.177 55.803 -0.017 0.000 0.833 23 Q CB -0.173 28.602 28.738 0.062 0.000 0.895 23 Q HN 0.444 nan 8.270 nan 0.000 0.427 24 N N 0.235 118.878 118.700 -0.096 0.000 2.272 24 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 24 N C 1.493 176.860 175.510 -0.239 0.000 1.014 24 N CA 1.183 54.156 53.050 -0.129 0.000 0.870 24 N CB 0.113 38.549 38.487 -0.085 0.000 0.975 24 N HN 0.312 nan 8.380 nan 0.000 0.433 25 I N -1.996 118.323 120.570 -0.418 0.000 3.366 25 I HA 0.047 4.216 4.170 -0.001 0.000 0.267 25 I C 0.610 176.391 176.117 -0.560 0.000 1.149 25 I CA 0.239 61.175 61.300 -0.608 0.000 1.436 25 I CB 0.076 37.384 38.000 -1.155 0.000 1.379 25 I HN -0.144 nan 8.210 nan 0.000 0.460 26 F N 1.000 120.732 119.950 -0.364 0.000 2.765 26 F HA 0.216 4.742 4.527 -0.001 0.000 0.302 26 F C 0.526 176.209 175.800 -0.194 0.000 1.111 26 F CA 0.029 57.824 58.000 -0.342 0.000 1.359 26 F CB -0.676 38.004 39.000 -0.533 0.000 1.097 26 F HN 0.055 nan 8.300 nan 0.000 0.577 27 N N 0.291 118.987 118.700 -0.008 0.000 2.735 27 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 27 N C 0.027 175.574 175.510 0.062 0.000 1.083 27 N CA -0.013 53.050 53.050 0.022 0.000 0.703 27 N CB -0.695 37.811 38.487 0.032 0.000 1.005 27 N HN 0.325 nan 8.380 nan 0.000 0.550 28 A N 0.809 123.662 122.820 0.055 0.000 2.531 28 A HA 0.147 4.466 4.320 -0.001 0.000 0.236 28 A C 0.577 178.313 177.584 0.253 0.000 1.062 28 A CA 0.406 52.503 52.037 0.101 0.000 0.760 28 A CB 0.339 19.276 19.000 -0.104 0.000 0.995 28 A HN 0.422 nan 8.150 nan 0.000 0.501 29 E N 1.938 122.329 120.200 0.317 0.000 2.114 29 E HA 0.269 4.618 4.350 -0.001 0.000 0.266 29 E C -0.245 176.519 176.600 0.273 0.000 0.896 29 E CA -0.387 56.172 56.400 0.265 0.000 0.750 29 E CB 0.572 30.364 29.700 0.153 0.000 1.121 29 E HN 0.728 nan 8.360 nan 0.000 0.413 30 E N 4.600 124.902 120.200 0.170 0.000 2.376 30 E HA 0.033 4.383 4.350 -0.001 0.000 0.266 30 E C 0.628 177.154 176.600 -0.123 0.000 1.009 30 E CA 0.210 56.452 56.400 -0.263 0.000 0.902 30 E CB 0.551 30.071 29.700 -0.301 0.000 0.972 30 E HN 0.739 nan 8.360 nan 0.000 0.439 31 I N 1.705 122.199 120.570 -0.127 0.000 4.557 31 I HA 0.365 4.534 4.170 -0.001 0.000 0.333 31 I C -0.789 175.342 176.117 0.023 0.000 1.332 31 I CA -0.577 60.708 61.300 -0.024 0.000 1.240 31 I CB 0.619 38.629 38.000 0.017 0.000 1.312 31 I HN 0.417 nan 8.210 nan 0.000 0.457 32 Y N 0.761 120.924 120.300 -0.228 0.000 2.565 32 Y HA 0.675 5.224 4.550 -0.001 0.000 0.330 32 Y C -1.518 174.148 175.900 -0.390 0.000 1.150 32 Y CA -0.785 57.125 58.100 -0.317 0.000 1.055 32 Y CB 1.945 40.137 38.460 -0.447 0.000 1.337 32 Y HN 0.027 nan 8.280 nan 0.000 0.457 33 S N 3.098 118.162 115.700 -1.061 0.000 2.533 33 S HA 0.886 5.355 4.470 -0.001 0.000 0.271 33 S C -1.458 172.629 174.600 -0.854 0.000 1.143 33 S CA 0.254 58.017 58.200 -0.729 0.000 0.891 33 S CB 1.024 63.989 63.200 -0.392 0.000 1.105 33 S HN 1.329 nan 8.310 nan 0.000 0.468 34 S N 2.083 117.490 115.700 -0.489 0.000 2.755 34 S HA 0.875 5.344 4.470 -0.001 0.000 0.286 34 S C 0.014 174.555 174.600 -0.099 0.000 1.207 34 S CA -0.214 57.810 58.200 -0.294 0.000 0.892 34 S CB 0.459 63.516 63.200 -0.239 0.000 1.240 34 S HN 2.337 nan 8.310 nan 0.000 0.525 35 G N 0.794 109.584 108.800 -0.017 0.000 3.081 35 G HA2 0.195 4.154 3.960 -0.001 0.000 0.603 35 G HA3 0.195 4.154 3.960 -0.001 0.000 0.603 35 G C -1.167 173.757 174.900 0.040 0.000 1.106 35 G CA -0.171 44.953 45.100 0.041 0.000 1.001 35 G HN 0.992 nan 8.290 nan 0.000 0.445 36 D N 1.977 122.426 120.400 0.081 0.000 2.373 36 D HA 0.414 5.053 4.640 -0.001 0.000 0.227 36 D C 1.714 178.083 176.300 0.115 0.000 1.091 36 D CA -0.432 53.620 54.000 0.087 0.000 0.840 36 D CB 0.750 41.610 40.800 0.099 0.000 1.060 36 D HN 0.572 nan 8.370 nan 0.000 0.502 37 K N 1.561 122.007 120.400 0.076 0.000 2.032 37 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 37 K C 1.413 178.059 176.600 0.077 0.000 1.048 37 K CA 1.234 57.561 56.287 0.066 0.000 0.927 37 K CB -0.572 31.956 32.500 0.047 0.000 0.712 37 K HN 0.257 nan 8.250 nan 0.000 0.441 38 T N 0.629 115.237 114.554 0.089 0.000 2.737 38 T HA -0.160 4.190 4.350 -0.001 0.000 0.269 38 T C 0.903 175.703 174.700 0.166 0.000 1.040 38 T CA 1.374 63.536 62.100 0.102 0.000 1.142 38 T CB -0.295 68.628 68.868 0.092 0.000 0.861 38 T HN 0.296 nan 8.240 nan 0.000 0.456 39 F N 1.744 121.698 119.950 0.005 0.000 2.664 39 F HA 0.417 4.943 4.527 -0.001 0.000 0.301 39 F C 1.079 176.887 175.800 0.012 0.000 1.126 39 F CA -0.484 57.521 58.000 0.008 0.000 1.373 39 F CB -0.400 38.603 39.000 0.006 0.000 1.042 39 F HN -0.022 nan 8.300 nan 0.000 0.535 40 S N 1.416 117.124 115.700 0.013 0.000 3.572 40 S HA -0.189 4.280 4.470 -0.001 0.000 0.394 40 S C -0.750 173.841 174.600 -0.015 0.000 0.923 40 S CA 0.423 58.600 58.200 -0.038 0.000 1.291 40 S CB -1.616 61.515 63.200 -0.115 0.000 0.914 40 S HN 0.385 nan 8.310 nan 0.000 0.545 41 L N 3.175 124.432 121.223 0.056 0.000 2.541 41 L HA 0.371 4.710 4.340 -0.001 0.000 0.266 41 L C 0.547 177.464 176.870 0.078 0.000 0.966 41 L CA -0.450 54.437 54.840 0.077 0.000 0.871 41 L CB 2.010 44.151 42.059 0.137 0.000 1.232 41 L HN 0.536 nan 8.230 nan 0.000 0.408 42 S N 1.860 117.602 115.700 0.070 0.000 2.554 42 S HA 0.117 4.586 4.470 -0.001 0.000 0.290 42 S C 0.026 174.677 174.600 0.084 0.000 1.309 42 S CA -0.269 57.976 58.200 0.075 0.000 1.047 42 S CB 0.576 63.823 63.200 0.079 0.000 0.828 42 S HN 0.505 nan 8.310 nan 0.000 0.509 43 K N 2.205 122.653 120.400 0.079 0.000 2.237 43 K HA 0.314 4.634 4.320 -0.001 0.000 0.270 43 K C 0.330 176.993 176.600 0.104 0.000 1.015 43 K CA -0.328 56.002 56.287 0.072 0.000 0.949 43 K CB 0.504 33.039 32.500 0.058 0.000 0.976 43 K HN 0.881 nan 8.250 nan 0.000 0.472 44 E N 1.313 121.568 120.200 0.092 0.000 2.429 44 E HA 0.502 4.851 4.350 -0.001 0.000 0.276 44 E C -1.291 175.362 176.600 0.088 0.000 0.953 44 E CA -1.203 55.293 56.400 0.161 0.000 0.787 44 E CB 2.170 32.016 29.700 0.244 0.000 1.307 44 E HN 0.280 nan 8.360 nan 0.000 0.458 45 K N 0.849 121.381 120.400 0.220 0.000 2.532 45 K HA 0.486 4.806 4.320 -0.001 0.000 0.265 45 K C -1.490 175.399 176.600 0.481 0.000 0.948 45 K CA -0.718 55.624 56.287 0.092 0.000 0.842 45 K CB 2.154 34.669 32.500 0.024 0.000 1.392 45 K HN 0.443 nan 8.250 nan 0.000 0.436 46 F N 2.019 121.988 119.950 0.032 0.000 2.518 46 F HA 0.488 5.014 4.527 -0.001 0.000 0.323 46 F C -0.525 175.243 175.800 -0.053 0.000 1.129 46 F CA -1.093 57.026 58.000 0.199 0.000 0.920 46 F CB 1.163 40.300 39.000 0.228 0.000 1.160 46 F HN 0.278 nan 8.300 nan 0.000 0.440 47 F N 2.718 122.910 119.950 0.404 0.000 2.556 47 F HA 0.636 5.162 4.527 -0.001 0.000 0.327 47 F C -0.442 175.495 175.800 0.228 0.000 1.059 47 F CA -1.021 57.127 58.000 0.247 0.000 0.953 47 F CB 1.699 40.805 39.000 0.176 0.000 1.227 47 F HN 0.132 nan 8.300 nan 0.000 0.478 48 L N 3.128 124.560 121.223 0.348 0.000 2.322 48 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 48 L C -0.943 176.050 176.870 0.206 0.000 1.014 48 L CA -0.517 54.469 54.840 0.243 0.000 0.815 48 L CB 1.825 43.976 42.059 0.153 0.000 1.247 48 L HN 0.493 nan 8.230 nan 0.000 0.421 49 I N 3.581 124.258 120.570 0.177 0.000 2.476 49 I HA 0.317 4.487 4.170 -0.001 0.000 0.281 49 I C 0.486 176.696 176.117 0.155 0.000 1.040 49 I CA -0.512 60.852 61.300 0.108 0.000 1.094 49 I CB 1.775 39.753 38.000 -0.036 0.000 1.219 49 I HN 0.847 nan 8.210 nan 0.000 0.450 50 A N 4.482 127.378 122.820 0.128 0.000 2.791 50 A HA -0.079 4.241 4.320 -0.001 0.000 0.292 50 A C 1.433 179.096 177.584 0.132 0.000 1.487 50 A CA 1.069 53.187 52.037 0.134 0.000 0.760 50 A CB -1.817 17.290 19.000 0.178 0.000 1.031 50 A HN 1.894 nan 8.150 nan 0.000 0.503 51 G N -3.123 105.750 108.800 0.121 0.000 2.179 51 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.260 51 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.260 51 G C 0.155 175.138 174.900 0.138 0.000 0.977 51 G CA 0.763 45.929 45.100 0.111 0.000 0.641 51 G HN 2.195 nan 8.290 nan 0.000 0.533 52 L N 0.817 122.145 121.223 0.175 0.000 2.275 52 L HA 0.756 5.095 4.340 -0.001 0.000 0.288 52 L C 0.126 177.166 176.870 0.284 0.000 1.046 52 L CA -2.081 52.879 54.840 0.201 0.000 0.805 52 L CB 0.514 42.680 42.059 0.179 0.000 1.193 52 L HN 0.230 nan 8.230 nan 0.000 0.426 53 W N 8.073 129.413 121.300 0.066 0.000 2.529 53 W HA 0.347 5.007 4.660 -0.001 0.000 0.319 53 W C -1.206 175.353 176.519 0.067 0.000 1.362 53 W CA -0.974 56.400 57.345 0.049 0.000 1.348 53 W CB 0.007 29.460 29.460 -0.011 0.000 1.403 53 W HN 0.285 nan 8.180 nan 0.000 0.519 54 I N 8.475 129.312 120.570 0.446 0.000 2.389 54 I HA 0.127 4.296 4.170 -0.001 0.000 0.288 54 I C -0.025 176.275 176.117 0.304 0.000 0.999 54 I CA -1.182 60.256 61.300 0.230 0.000 1.129 54 I CB 0.423 38.563 38.000 0.233 0.000 1.288 54 I HN 0.405 nan 8.210 nan 0.000 0.444 55 C N 8.151 127.485 119.300 0.058 0.000 2.303 55 C HA 0.664 5.123 4.460 -0.001 0.000 0.326 55 C C -0.270 174.878 174.990 0.264 0.000 1.285 55 C CA -0.399 58.730 59.018 0.186 0.000 1.675 55 C CB 0.015 27.645 27.740 -0.182 0.000 2.289 55 C HN 0.571 nan 8.230 nan 0.000 0.512 56 I N 7.130 127.950 120.570 0.418 0.000 2.362 56 I HA 0.440 4.610 4.170 -0.001 0.000 0.289 56 I C 0.031 176.335 176.117 0.311 0.000 0.994 56 I CA -0.212 61.292 61.300 0.340 0.000 1.158 56 I CB 1.267 39.520 38.000 0.422 0.000 1.315 56 I HN 0.803 nan 8.210 nan 0.000 0.451 57 M N 4.803 124.545 119.600 0.236 0.000 2.602 57 M HA 0.412 4.892 4.480 -0.001 0.000 0.312 57 M C -0.526 175.879 176.300 0.175 0.000 1.181 57 M CA -0.636 54.786 55.300 0.204 0.000 0.910 57 M CB 2.616 35.323 32.600 0.179 0.000 1.723 57 M HN 0.536 nan 8.290 nan 0.000 0.459 58 E N 1.559 121.848 120.200 0.149 0.000 2.227 58 E HA 0.616 4.966 4.350 -0.001 0.000 0.282 58 E C -0.512 176.152 176.600 0.106 0.000 1.015 58 E CA -0.052 56.425 56.400 0.128 0.000 0.823 58 E CB 1.172 30.938 29.700 0.111 0.000 1.081 58 E HN 0.834 nan 8.360 nan 0.000 0.396 59 G N 3.440 112.300 108.800 0.100 0.000 2.450 59 G HA2 0.047 4.007 3.960 -0.001 0.000 0.273 59 G HA3 0.047 4.007 3.960 -0.001 0.000 0.273 59 G C -1.296 173.647 174.900 0.071 0.000 1.221 59 G CA -0.767 44.381 45.100 0.080 0.000 0.900 59 G HN 0.507 nan 8.290 nan 0.000 0.483 60 D N 0.803 121.237 120.400 0.056 0.000 2.341 60 D HA 0.514 5.154 4.640 -0.001 0.000 0.245 60 D C 0.391 176.713 176.300 0.037 0.000 1.106 60 D CA 0.293 54.318 54.000 0.042 0.000 0.905 60 D CB 1.541 42.358 40.800 0.028 0.000 1.202 60 D HN 0.208 nan 8.370 nan 0.000 0.426 61 S N 0.453 116.165 115.700 0.020 0.000 2.617 61 S HA 0.254 4.724 4.470 -0.001 0.000 0.269 61 S C 0.552 175.120 174.600 -0.054 0.000 1.292 61 S CA -0.783 57.407 58.200 -0.017 0.000 1.010 61 S CB 0.648 63.845 63.200 -0.004 0.000 0.944 61 S HN 0.248 nan 8.310 nan 0.000 0.536 62 L N 2.717 123.860 121.223 -0.133 0.000 2.615 62 L HA -0.008 4.331 4.340 -0.001 0.000 0.271 62 L C 1.701 178.534 176.870 -0.062 0.000 1.183 62 L CA 0.093 54.867 54.840 -0.109 0.000 0.933 62 L CB -0.016 41.938 42.059 -0.175 0.000 1.199 62 L HN 0.780 nan 8.230 nan 0.000 0.487 63 Q N 1.732 121.512 119.800 -0.034 0.000 2.364 63 Q HA -0.072 4.267 4.340 -0.001 0.000 0.209 63 Q C -0.063 175.923 176.000 -0.023 0.000 0.977 63 Q CA 0.958 56.747 55.803 -0.023 0.000 0.885 63 Q CB 0.235 28.965 28.738 -0.013 0.000 0.941 63 Q HN 0.550 nan 8.270 nan 0.000 0.464 64 E N -0.236 119.950 120.200 -0.023 0.000 2.383 64 E HA 0.339 4.688 4.350 -0.001 0.000 0.275 64 E C -1.033 175.566 176.600 -0.001 0.000 0.918 64 E CA -0.569 55.822 56.400 -0.014 0.000 0.764 64 E CB 1.541 31.240 29.700 -0.002 0.000 1.252 64 E HN 0.030 nan 8.360 nan 0.000 0.449 65 R N 0.793 121.296 120.500 0.004 0.000 2.221 65 R HA 0.398 4.737 4.340 -0.001 0.000 0.327 65 R C 0.399 176.775 176.300 0.127 0.000 1.033 65 R CA -0.082 56.060 56.100 0.070 0.000 0.887 65 R CB 0.893 31.168 30.300 -0.040 0.000 1.057 65 R HN 0.598 nan 8.270 nan 0.000 0.455 66 T N -1.407 113.250 114.554 0.172 0.000 2.807 66 T HA 0.173 4.522 4.350 -0.001 0.000 0.277 66 T C 0.034 174.889 174.700 0.259 0.000 1.006 66 T CA -0.589 61.613 62.100 0.171 0.000 1.006 66 T CB 0.866 69.798 68.868 0.106 0.000 1.274 66 T HN 0.554 nan 8.240 nan 0.000 0.569 67 Y N 0.600 120.957 120.300 0.095 0.000 2.468 67 Y HA 0.385 4.934 4.550 -0.001 0.000 0.268 67 Y C 0.647 176.672 175.900 0.208 0.000 1.177 67 Y CA -1.065 57.117 58.100 0.137 0.000 1.265 67 Y CB -0.328 38.193 38.460 0.102 0.000 1.103 67 Y HN 0.524 nan 8.280 nan 0.000 0.522 68 N N 2.532 121.276 118.700 0.074 0.000 2.492 68 N HA 0.051 4.791 4.740 -0.001 0.000 0.262 68 N C -0.581 174.854 175.510 -0.125 0.000 1.202 68 N CA 0.719 53.722 53.050 -0.079 0.000 0.926 68 N CB 0.342 38.790 38.487 -0.065 0.000 1.078 68 N HN 0.479 nan 8.380 nan 0.000 0.454 69 H N -0.659 118.226 119.070 -0.308 0.000 2.981 69 H HA 0.473 5.029 4.556 -0.001 0.000 0.327 69 H C -1.168 173.920 175.328 -0.400 0.000 1.342 69 H CA -0.755 55.048 56.048 -0.409 0.000 1.123 69 H CB 0.967 30.446 29.762 -0.472 0.000 1.851 69 H HN 0.256 nan 8.280 nan 0.000 0.531 70 I N 1.195 121.559 120.570 -0.343 0.000 2.433 70 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 70 I C -0.228 175.769 176.117 -0.199 0.000 1.001 70 I CA -0.829 60.263 61.300 -0.347 0.000 1.119 70 I CB 1.789 39.552 38.000 -0.396 0.000 1.289 70 I HN 0.742 nan 8.210 nan 0.000 0.438 71 A N 6.206 128.881 122.820 -0.242 0.000 2.355 71 A HA 0.855 5.175 4.320 -0.001 0.000 0.317 71 A C -1.269 176.177 177.584 -0.230 0.000 1.094 71 A CA -0.325 51.643 52.037 -0.115 0.000 0.764 71 A CB 0.843 19.792 19.000 -0.085 0.000 1.230 71 A HN 0.521 nan 8.150 nan 0.000 0.448 72 F N 0.395 120.380 119.950 0.059 0.000 2.507 72 F HA 0.494 5.020 4.527 -0.001 0.000 0.327 72 F C 0.695 176.521 175.800 0.044 0.000 1.068 72 F CA -0.244 57.791 58.000 0.059 0.000 0.965 72 F CB 1.966 41.032 39.000 0.109 0.000 1.192 72 F HN 0.633 nan 8.300 nan 0.000 0.476 73 Q N 3.653 123.576 119.800 0.206 0.000 2.235 73 Q HA 0.683 5.023 4.340 -0.001 0.000 0.250 73 Q C -0.860 175.176 176.000 0.060 0.000 0.909 73 Q CA -0.482 55.388 55.803 0.111 0.000 0.910 73 Q CB 1.560 30.350 28.738 0.085 0.000 1.223 73 Q HN 0.730 nan 8.270 nan 0.000 0.432 74 I N -1.273 119.297 120.570 -0.001 0.000 3.279 74 I HA 0.445 4.614 4.170 -0.001 0.000 0.315 74 I C -1.185 174.929 176.117 -0.004 0.000 1.225 74 I CA -1.275 60.019 61.300 -0.011 0.000 0.947 74 I CB 2.090 40.035 38.000 -0.090 0.000 1.293 74 I HN 0.384 nan 8.210 nan 0.000 0.468 75 Q N 1.501 121.321 119.800 0.033 0.000 2.259 75 Q HA 0.248 4.587 4.340 -0.001 0.000 0.246 75 Q C 1.022 177.030 176.000 0.013 0.000 0.920 75 Q CA 0.145 55.957 55.803 0.016 0.000 0.895 75 Q CB 1.802 30.558 28.738 0.031 0.000 1.220 75 Q HN 0.879 nan 8.270 nan 0.000 0.439 76 S N 0.415 116.108 115.700 -0.011 0.000 2.500 76 S HA -0.176 4.294 4.470 -0.001 0.000 0.239 76 S C 1.121 175.731 174.600 0.017 0.000 0.989 76 S CA 1.351 59.547 58.200 -0.007 0.000 0.951 76 S CB -0.117 63.072 63.200 -0.018 0.000 0.759 76 S HN 0.709 nan 8.310 nan 0.000 0.523 77 E N 1.414 121.627 120.200 0.021 0.000 2.371 77 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 77 E C 1.122 177.738 176.600 0.027 0.000 1.012 77 E CA 0.758 57.169 56.400 0.019 0.000 0.860 77 E CB -0.343 29.364 29.700 0.013 0.000 0.811 77 E HN 0.776 nan 8.360 nan 0.000 0.502 78 E N 1.181 121.417 120.200 0.061 0.000 2.463 78 E HA 0.059 4.408 4.350 -0.001 0.000 0.193 78 E C 1.680 178.370 176.600 0.150 0.000 1.041 78 E CA -0.054 56.399 56.400 0.089 0.000 0.879 78 E CB 0.666 30.476 29.700 0.183 0.000 0.997 78 E HN 0.042 nan 8.360 nan 0.000 0.478 79 V N 2.074 122.050 119.914 0.103 0.000 2.233 79 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 79 V C 1.829 177.971 176.094 0.079 0.000 1.050 79 V CA 2.155 64.516 62.300 0.101 0.000 1.010 79 V CB -0.356 31.505 31.823 0.062 0.000 0.637 79 V HN 0.270 nan 8.190 nan 0.000 0.444 80 D N -0.465 119.958 120.400 0.037 0.000 2.123 80 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 80 D C 2.108 178.395 176.300 -0.022 0.000 0.992 80 D CA 1.636 55.642 54.000 0.010 0.000 0.833 80 D CB -0.204 40.595 40.800 -0.002 0.000 0.954 80 D HN 0.684 nan 8.370 nan 0.000 0.455 81 E N 0.050 120.217 120.200 -0.055 0.000 2.021 81 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 81 E C 2.046 178.523 176.600 -0.205 0.000 1.015 81 E CA 1.117 57.417 56.400 -0.165 0.000 0.824 81 E CB -0.299 29.244 29.700 -0.263 0.000 0.762 81 E HN 0.366 nan 8.360 nan 0.000 0.454 82 Y N 0.796 121.034 120.300 -0.104 0.000 2.333 82 Y HA -0.158 4.392 4.550 -0.001 0.000 0.290 82 Y C 2.670 178.468 175.900 -0.170 0.000 1.144 82 Y CA 1.454 59.458 58.100 -0.159 0.000 1.228 82 Y CB -0.105 38.265 38.460 -0.149 0.000 0.985 82 Y HN 0.170 nan 8.280 nan 0.000 0.542 83 T N -0.572 114.002 114.554 0.033 0.000 2.674 83 T HA -0.171 4.178 4.350 -0.001 0.000 0.265 83 T C 1.729 176.401 174.700 -0.047 0.000 1.039 83 T CA 1.441 63.539 62.100 -0.003 0.000 1.150 83 T CB -0.147 68.734 68.868 0.022 0.000 0.864 83 T HN 0.238 nan 8.240 nan 0.000 0.427 84 E N 1.180 121.348 120.200 -0.054 0.000 2.077 84 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 84 E C 2.483 179.025 176.600 -0.097 0.000 0.989 84 E CA 0.914 57.274 56.400 -0.066 0.000 0.800 84 E CB -0.224 29.437 29.700 -0.065 0.000 0.746 84 E HN 0.421 nan 8.360 nan 0.000 0.452 85 R N 0.196 120.613 120.500 -0.139 0.000 2.103 85 R HA -0.110 4.229 4.340 -0.001 0.000 0.242 85 R C 2.535 178.731 176.300 -0.174 0.000 1.142 85 R CA 1.255 57.253 56.100 -0.169 0.000 0.960 85 R CB -0.354 29.805 30.300 -0.235 0.000 0.858 85 R HN 0.224 nan 8.270 nan 0.000 0.439 86 I N 0.781 121.225 120.570 -0.211 0.000 2.202 86 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 86 I C 2.038 178.074 176.117 -0.133 0.000 1.091 86 I CA 1.311 62.441 61.300 -0.285 0.000 1.368 86 I CB -0.250 37.463 38.000 -0.478 0.000 1.058 86 I HN 0.111 nan 8.210 nan 0.000 0.410 87 K N 1.041 121.392 120.400 -0.080 0.000 2.211 87 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 87 K C 2.120 178.716 176.600 -0.008 0.000 1.047 87 K CA 1.341 57.616 56.287 -0.021 0.000 0.935 87 K CB -0.209 32.284 32.500 -0.011 0.000 0.728 87 K HN 0.329 nan 8.250 nan 0.000 0.452 88 A N 0.906 123.708 122.820 -0.030 0.000 2.014 88 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 88 A C 1.837 179.433 177.584 0.020 0.000 1.163 88 A CA 0.872 52.901 52.037 -0.014 0.000 0.652 88 A CB -0.165 18.811 19.000 -0.040 0.000 0.808 88 A HN 0.121 nan 8.150 nan 0.000 0.449 89 L N -1.287 119.957 121.223 0.035 0.000 2.492 89 L HA 0.076 4.415 4.340 -0.001 0.000 0.223 89 L C 1.869 178.840 176.870 0.168 0.000 1.132 89 L CA 1.353 56.267 54.840 0.124 0.000 0.850 89 L CB -1.185 40.979 42.059 0.176 0.000 0.966 89 L HN 0.627 nan 8.230 nan 0.000 0.454 90 G N 0.564 109.432 108.800 0.113 0.000 2.168 90 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.263 90 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.263 90 G C 0.564 175.563 174.900 0.166 0.000 0.977 90 G CA 0.537 45.711 45.100 0.123 0.000 0.659 90 G HN 0.296 nan 8.290 nan 0.000 0.533 91 V N -1.758 118.269 119.914 0.188 0.000 3.096 91 V HA 0.602 4.721 4.120 -0.001 0.000 0.306 91 V C 0.823 177.038 176.094 0.202 0.000 1.088 91 V CA -0.247 62.175 62.300 0.204 0.000 1.129 91 V CB 1.234 33.168 31.823 0.185 0.000 1.014 91 V HN 0.429 nan 8.190 nan 0.000 0.486 92 E N 2.876 123.211 120.200 0.226 0.000 2.238 92 E HA 0.223 4.573 4.350 -0.001 0.000 0.264 92 E C -0.313 176.506 176.600 0.364 0.000 1.136 92 E CA 0.166 56.708 56.400 0.236 0.000 0.929 92 E CB 0.258 30.055 29.700 0.163 0.000 1.010 92 E HN 0.759 nan 8.360 nan 0.000 0.440 93 M N 5.435 125.205 119.600 0.284 0.000 2.036 93 M HA 0.272 4.752 4.480 -0.001 0.000 0.337 93 M C -0.979 175.478 176.300 0.262 0.000 1.012 93 M CA -0.669 54.819 55.300 0.314 0.000 0.962 93 M CB 0.495 33.227 32.600 0.220 0.000 1.423 93 M HN 0.222 nan 8.290 nan 0.000 0.405 94 K N 5.472 126.056 120.400 0.306 0.000 2.453 94 K HA 0.144 4.464 4.320 -0.001 0.000 0.280 94 K C -2.296 174.410 176.600 0.177 0.000 1.045 94 K CA -0.887 55.536 56.287 0.227 0.000 1.059 94 K CB -0.412 32.227 32.500 0.231 0.000 0.901 94 K HN 0.428 nan 8.250 nan 0.000 0.475 104 G N -0.255 108.607 108.800 0.103 0.000 2.559 104 G HA2 0.556 4.515 3.960 -0.001 0.000 0.291 104 G HA3 0.556 4.515 3.960 -0.001 0.000 0.291 104 G C -1.155 173.798 174.900 0.088 0.000 1.424 104 G CA -0.138 44.981 45.100 0.031 0.000 0.786 104 G HN 0.426 nan 8.290 nan 0.000 0.485 105 R N -0.450 120.074 120.500 0.041 0.000 2.577 105 R HA 0.755 5.094 4.340 -0.001 0.000 0.269 105 R C -0.208 176.174 176.300 0.136 0.000 1.084 105 R CA -0.299 55.858 56.100 0.096 0.000 1.163 105 R CB 1.276 31.617 30.300 0.068 0.000 1.100 105 R HN 0.409 nan 8.270 nan 0.000 0.547 106 S N 0.133 115.956 115.700 0.204 0.000 2.618 106 S HA 0.582 5.051 4.470 -0.001 0.000 0.277 106 S C -1.030 173.701 174.600 0.217 0.000 1.138 106 S CA -0.729 57.608 58.200 0.228 0.000 0.844 106 S CB 1.583 64.977 63.200 0.323 0.000 1.127 106 S HN 0.392 nan 8.310 nan 0.000 0.474 107 I N 2.139 122.807 120.570 0.162 0.000 2.500 107 I HA 0.364 4.534 4.170 -0.001 0.000 0.286 107 I C -1.687 174.565 176.117 0.226 0.000 1.063 107 I CA -0.501 60.943 61.300 0.241 0.000 1.062 107 I CB 1.266 39.393 38.000 0.211 0.000 1.223 107 I HN 0.518 nan 8.210 nan 0.000 0.435 108 Y N 6.831 127.234 120.300 0.171 0.000 2.342 108 Y HA 0.687 5.236 4.550 -0.001 0.000 0.334 108 Y C -0.157 175.860 175.900 0.195 0.000 1.067 108 Y CA -0.719 57.401 58.100 0.034 0.000 1.128 108 Y CB 1.404 39.815 38.460 -0.082 0.000 1.200 108 Y HN 0.446 nan 8.280 nan 0.000 0.464 109 F N 0.077 120.058 119.950 0.050 0.000 2.703 109 F HA 0.650 5.177 4.527 -0.001 0.000 0.308 109 F C -2.280 173.534 175.800 0.023 0.000 1.126 109 F CA -1.973 56.084 58.000 0.096 0.000 0.959 109 F CB 0.823 39.913 39.000 0.151 0.000 1.297 109 F HN 0.248 nan 8.300 nan 0.000 0.441 110 Y N 1.128 121.590 120.300 0.270 0.000 2.519 110 Y HA 0.494 5.043 4.550 -0.001 0.000 0.324 110 Y C 0.311 176.253 175.900 0.069 0.000 1.214 110 Y CA -0.402 57.788 58.100 0.150 0.000 1.260 110 Y CB 0.878 39.389 38.460 0.085 0.000 1.311 110 Y HN 0.760 nan 8.280 nan 0.000 0.505 111 D N -0.582 119.840 120.400 0.036 0.000 2.509 111 D HA 0.173 4.813 4.640 -0.001 0.000 0.275 111 D C -0.451 175.514 176.300 -0.557 0.000 1.189 111 D CA -0.425 53.157 54.000 -0.697 0.000 1.098 111 D CB -0.111 40.237 40.800 -0.753 0.000 1.177 111 D HN 0.388 nan 8.370 nan 0.000 0.599 112 F N -0.802 119.097 119.950 -0.086 0.000 2.730 112 F HA 0.376 4.902 4.527 -0.001 0.000 0.295 112 F C 0.448 176.251 175.800 0.005 0.000 1.143 112 F CA -0.501 57.487 58.000 -0.020 0.000 1.367 112 F CB 0.210 39.194 39.000 -0.027 0.000 0.970 112 F HN -0.035 nan 8.300 nan 0.000 0.514 113 D N -0.275 120.175 120.400 0.083 0.000 2.602 113 D HA 0.015 4.654 4.640 -0.001 0.000 0.265 113 D C -0.196 176.015 176.300 -0.149 0.000 1.454 113 D CA 0.071 54.075 54.000 0.006 0.000 0.795 113 D CB 0.110 40.947 40.800 0.060 0.000 1.140 113 D HN 0.027 nan 8.370 nan 0.000 0.486 114 N N 1.378 120.061 118.700 -0.027 0.000 2.754 114 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 114 N C -0.716 174.830 175.510 0.060 0.000 1.093 114 N CA 0.797 53.867 53.050 0.032 0.000 0.699 114 N CB -1.933 36.522 38.487 -0.053 0.000 1.016 114 N HN 0.548 nan 8.380 nan 0.000 0.552 115 H N -0.130 119.047 119.070 0.177 0.000 2.473 115 H HA 0.476 5.032 4.556 -0.001 0.000 0.327 115 H C 0.237 175.503 175.328 -0.103 0.000 1.105 115 H CA -0.762 55.285 56.048 -0.001 0.000 1.280 115 H CB 1.332 31.077 29.762 -0.027 0.000 1.450 115 H HN 0.096 nan 8.280 nan 0.000 0.492 116 L N 4.387 125.476 121.223 -0.222 0.000 2.264 116 L HA 0.368 4.708 4.340 -0.001 0.000 0.289 116 L C -1.598 174.895 176.870 -0.629 0.000 1.044 116 L CA 0.077 54.589 54.840 -0.547 0.000 0.807 116 L CB -0.396 41.387 42.059 -0.461 0.000 1.192 116 L HN 0.445 nan 8.230 nan 0.000 0.425 117 F N 3.149 122.721 119.950 -0.629 0.000 2.557 117 F HA 0.672 5.199 4.527 -0.001 0.000 0.336 117 F C 0.149 175.472 175.800 -0.794 0.000 1.058 117 F CA -0.489 57.124 58.000 -0.645 0.000 0.988 117 F CB 1.709 40.227 39.000 -0.803 0.000 1.275 117 F HN 0.490 nan 8.300 nan 0.000 0.488 118 E N 1.422 121.463 120.200 -0.264 0.000 2.372 118 E HA 0.461 4.810 4.350 -0.001 0.000 0.279 118 E C -2.106 174.526 176.600 0.053 0.000 0.946 118 E CA -0.580 55.610 56.400 -0.351 0.000 0.769 118 E CB 2.042 31.221 29.700 -0.869 0.000 1.230 118 E HN 0.558 nan 8.360 nan 0.000 0.442 119 L N 3.667 124.949 121.223 0.098 0.000 2.325 119 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 119 L C -0.723 176.206 176.870 0.099 0.000 1.004 119 L CA -0.895 54.018 54.840 0.122 0.000 0.823 119 L CB 1.418 43.491 42.059 0.023 0.000 1.236 119 L HN 0.544 nan 8.230 nan 0.000 0.415 120 H N 2.790 121.863 119.070 0.005 0.000 2.505 120 H HA 0.672 5.227 4.556 -0.001 0.000 0.338 120 H C -0.714 174.628 175.328 0.023 0.000 1.057 120 H CA -0.387 55.665 56.048 0.007 0.000 1.202 120 H CB 1.754 31.513 29.762 -0.005 0.000 1.466 120 H HN 0.687 nan 8.280 nan 0.000 0.499 121 A N 3.603 126.090 122.820 -0.556 0.000 2.301 121 A HA 0.689 5.009 4.320 -0.001 0.000 0.312 121 A C 0.360 177.517 177.584 -0.711 0.000 1.182 121 A CA 0.153 51.931 52.037 -0.432 0.000 0.826 121 A CB -0.116 18.776 19.000 -0.180 0.000 1.134 121 A HN 1.459 nan 8.150 nan 0.000 0.501 122 G N 1.073 109.658 108.800 -0.358 0.000 2.697 122 G HA2 0.381 4.341 3.960 -0.001 0.000 0.686 122 G HA3 0.381 4.341 3.960 -0.001 0.000 0.686 122 G C -0.293 174.583 174.900 -0.040 0.000 1.179 122 G CA -0.261 44.733 45.100 -0.175 0.000 0.765 122 G HN 1.910 nan 8.290 nan 0.000 0.649 123 T N -0.271 114.320 114.554 0.061 0.000 2.922 123 T HA 0.662 5.012 4.350 -0.001 0.000 0.281 123 T C 1.567 176.336 174.700 0.115 0.000 1.005 123 T CA 0.069 62.229 62.100 0.100 0.000 0.982 123 T CB 1.612 70.511 68.868 0.052 0.000 1.158 123 T HN 1.468 nan 8.240 nan 0.000 0.566 124 L N 0.759 122.028 121.223 0.076 0.000 2.027 124 L HA 0.067 4.406 4.340 -0.001 0.000 0.206 124 L C 2.398 179.291 176.870 0.039 0.000 1.074 124 L CA 1.920 56.788 54.840 0.047 0.000 0.745 124 L CB -1.348 40.724 42.059 0.021 0.000 0.898 124 L HN 0.748 nan 8.230 nan 0.000 0.433 125 E N 0.082 120.302 120.200 0.033 0.000 2.086 125 E HA -0.301 4.048 4.350 -0.001 0.000 0.200 125 E C 2.285 178.903 176.600 0.030 0.000 1.012 125 E CA 2.293 58.708 56.400 0.026 0.000 0.812 125 E CB -0.858 28.855 29.700 0.022 0.000 0.743 125 E HN 0.743 nan 8.360 nan 0.000 0.453 126 Q N 0.915 120.739 119.800 0.041 0.000 1.916 126 Q HA -0.068 4.271 4.340 -0.001 0.000 0.203 126 Q C 2.250 178.280 176.000 0.050 0.000 0.983 126 Q CA 2.004 57.833 55.803 0.044 0.000 0.846 126 Q CB -0.971 27.797 28.738 0.050 0.000 0.909 126 Q HN 0.143 nan 8.270 nan 0.000 0.427 127 R N 0.296 120.839 120.500 0.072 0.000 2.270 127 R HA -0.196 4.143 4.340 -0.001 0.000 0.260 127 R C 2.005 178.330 176.300 0.042 0.000 1.127 127 R CA 2.586 58.727 56.100 0.068 0.000 0.969 127 R CB -1.010 29.331 30.300 0.069 0.000 0.918 127 R HN 0.636 nan 8.270 nan 0.000 0.455 128 L N -1.465 119.777 121.223 0.032 0.000 2.228 128 L HA 0.156 4.495 4.340 -0.001 0.000 0.196 128 L C 1.729 178.611 176.870 0.020 0.000 1.162 128 L CA 1.002 55.855 54.840 0.021 0.000 0.801 128 L CB -0.941 41.126 42.059 0.014 0.000 0.983 128 L HN 0.286 nan 8.230 nan 0.000 0.471 129 K N 0.000 120.411 120.400 0.018 0.000 2.780 129 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 129 K CA 0.000 56.297 56.287 0.016 0.000 0.838 129 K CB 0.000 32.508 32.500 0.014 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543