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 2p7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKXXXXXX DATA SEQUENCE XXEGRSIYFY DFDNHLFELH AGTLEERLKR 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 3.247 123.809 120.570 -0.013 0.000 3.085 2 I HA -0.110 4.059 4.170 -0.001 0.000 0.302 2 I C 1.357 177.467 176.117 -0.012 0.000 1.234 2 I CA 0.752 62.043 61.300 -0.016 0.000 1.396 2 I CB 0.382 38.366 38.000 -0.026 0.000 1.385 2 I HN 0.803 nan 8.210 nan 0.000 0.533 3 S N 4.267 119.964 115.700 -0.006 0.000 2.489 3 S HA 0.243 4.712 4.470 -0.001 0.000 0.228 3 S C 0.860 175.459 174.600 -0.001 0.000 0.995 3 S CA 0.297 58.497 58.200 -0.001 0.000 0.934 3 S CB 0.309 63.513 63.200 0.007 0.000 0.771 3 S HN 1.003 nan 8.310 nan 0.000 0.522 4 G N 0.391 109.187 108.800 -0.007 0.000 2.351 4 G HA2 0.320 4.279 3.960 -0.001 0.000 0.279 4 G HA3 0.320 4.279 3.960 -0.001 0.000 0.279 4 G C -1.780 173.109 174.900 -0.018 0.000 1.297 4 G CA -0.549 44.545 45.100 -0.010 0.000 0.886 4 G HN 0.509 nan 8.290 nan 0.000 0.493 5 L N 1.172 122.385 121.223 -0.016 0.000 2.331 5 L HA 0.691 5.030 4.340 -0.001 0.000 0.278 5 L C 1.589 178.465 176.870 0.009 0.000 1.106 5 L CA 1.117 55.938 54.840 -0.032 0.000 0.824 5 L CB 1.573 43.613 42.059 -0.032 0.000 1.142 5 L HN 0.788 nan 8.230 nan 0.000 0.443 6 S N 3.816 119.495 115.700 -0.034 0.000 2.384 6 S HA 0.176 4.645 4.470 -0.001 0.000 0.217 6 S C 0.211 174.903 174.600 0.153 0.000 1.041 6 S CA 0.675 58.926 58.200 0.085 0.000 0.948 6 S CB -0.117 63.102 63.200 0.031 0.000 0.872 6 S HN 0.905 nan 8.310 nan 0.000 0.512 7 H N -1.609 117.349 119.070 -0.187 0.000 2.917 7 H HA 0.443 4.999 4.556 -0.001 0.000 0.299 7 H C -1.713 173.443 175.328 -0.287 0.000 1.418 7 H CA -0.949 54.905 56.048 -0.323 0.000 1.138 7 H CB 0.104 29.265 29.762 -1.001 0.000 1.830 7 H HN 0.265 nan 8.280 nan 0.000 0.514 8 I N 1.432 121.920 120.570 -0.137 0.000 2.436 8 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 8 I C -0.432 175.642 176.117 -0.071 0.000 1.010 8 I CA -0.464 60.755 61.300 -0.134 0.000 1.098 8 I CB 2.237 40.190 38.000 -0.079 0.000 1.266 8 I HN 0.494 nan 8.210 nan 0.000 0.434 9 T N 7.139 121.651 114.554 -0.070 0.000 2.779 9 T HA 0.651 5.000 4.350 -0.001 0.000 0.280 9 T C -0.352 174.337 174.700 -0.020 0.000 0.987 9 T CA -0.419 61.671 62.100 -0.016 0.000 0.966 9 T CB 1.020 69.889 68.868 0.001 0.000 0.933 9 T HN 0.264 nan 8.240 nan 0.000 0.442 10 L N 3.794 125.027 121.223 0.016 0.000 2.362 10 L HA 0.620 4.959 4.340 -0.001 0.000 0.271 10 L C -0.705 176.232 176.870 0.110 0.000 1.002 10 L CA -1.269 53.563 54.840 -0.014 0.000 0.818 10 L CB 1.822 43.802 42.059 -0.131 0.000 1.298 10 L HN 0.376 nan 8.230 nan 0.000 0.420 11 I N 3.704 124.387 120.570 0.189 0.000 2.354 11 I HA 0.506 4.675 4.170 -0.001 0.000 0.292 11 I C -0.022 176.263 176.117 0.280 0.000 0.989 11 I CA -0.577 60.845 61.300 0.203 0.000 1.188 11 I CB 1.674 39.767 38.000 0.154 0.000 1.342 11 I HN 0.290 nan 8.210 nan 0.000 0.457 12 V N 3.495 123.543 119.914 0.222 0.000 3.007 12 V HA 0.586 4.705 4.120 -0.001 0.000 0.311 12 V C 0.542 176.720 176.094 0.139 0.000 1.120 12 V CA -0.898 61.531 62.300 0.215 0.000 0.980 12 V CB 2.339 34.313 31.823 0.253 0.000 1.033 12 V HN 0.615 nan 8.190 nan 0.000 0.429 13 K N 0.706 121.171 120.400 0.108 0.000 2.076 13 K HA 0.107 4.426 4.320 -0.001 0.000 0.204 13 K C 0.639 177.274 176.600 0.059 0.000 1.051 13 K CA 1.573 57.902 56.287 0.070 0.000 0.949 13 K CB 0.025 32.554 32.500 0.048 0.000 0.726 13 K HN 0.903 nan 8.250 nan 0.000 0.443 14 D N 0.387 120.822 120.400 0.057 0.000 2.454 14 D HA 0.030 4.669 4.640 -0.001 0.000 0.247 14 D C 0.475 176.817 176.300 0.071 0.000 1.129 14 D CA -0.238 53.781 54.000 0.032 0.000 0.877 14 D CB 1.175 41.952 40.800 -0.037 0.000 1.082 14 D HN -0.059 nan 8.370 nan 0.000 0.537 15 L N 4.779 126.059 121.223 0.095 0.000 2.083 15 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 15 L C 1.598 178.554 176.870 0.144 0.000 1.083 15 L CA 1.623 56.548 54.840 0.142 0.000 0.752 15 L CB -0.460 41.684 42.059 0.141 0.000 0.899 15 L HN 0.348 nan 8.230 nan 0.000 0.433 16 N N -0.313 118.442 118.700 0.092 0.000 2.188 16 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 16 N C 1.752 177.306 175.510 0.073 0.000 1.018 16 N CA 1.128 54.229 53.050 0.085 0.000 0.858 16 N CB -0.139 38.375 38.487 0.046 0.000 0.989 16 N HN 0.426 nan 8.380 nan 0.000 0.426 17 K N 0.084 120.492 120.400 0.013 0.000 2.103 17 K HA 0.028 4.347 4.320 -0.001 0.000 0.204 17 K C 1.837 178.488 176.600 0.085 0.000 1.052 17 K CA 1.071 57.317 56.287 -0.067 0.000 0.945 17 K CB -0.098 32.210 32.500 -0.321 0.000 0.722 17 K HN 0.124 nan 8.250 nan 0.000 0.443 18 T N 0.697 115.347 114.554 0.160 0.000 2.777 18 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 18 T C 1.878 176.740 174.700 0.269 0.000 1.040 18 T CA 1.535 63.816 62.100 0.301 0.000 1.141 18 T CB -0.252 68.770 68.868 0.258 0.000 0.868 18 T HN 0.235 nan 8.240 nan 0.000 0.444 19 T N 1.969 116.652 114.554 0.214 0.000 2.720 19 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 19 T C 2.333 177.138 174.700 0.175 0.000 1.037 19 T CA 1.244 63.469 62.100 0.208 0.000 1.144 19 T CB -0.492 68.598 68.868 0.370 0.000 0.864 19 T HN 0.436 nan 8.240 nan 0.000 0.444 20 A N 0.889 123.829 122.820 0.199 0.000 1.902 20 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 20 A C 2.003 179.721 177.584 0.224 0.000 1.181 20 A CA 1.358 53.504 52.037 0.181 0.000 0.623 20 A CB -0.929 18.166 19.000 0.158 0.000 0.818 20 A HN 0.509 nan 8.150 nan 0.000 0.443 21 F N 0.712 120.764 119.950 0.169 0.000 2.102 21 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 21 F C 1.879 177.756 175.800 0.129 0.000 1.105 21 F CA 1.784 59.903 58.000 0.199 0.000 1.239 21 F CB -0.326 38.882 39.000 0.346 0.000 0.991 21 F HN 0.141 nan 8.300 nan 0.000 0.474 22 L N -0.128 121.118 121.223 0.038 0.000 2.046 22 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 22 L C 2.548 179.374 176.870 -0.074 0.000 1.077 22 L CA 1.609 56.360 54.840 -0.149 0.000 0.747 22 L CB -0.892 40.887 42.059 -0.466 0.000 0.896 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 Q N -0.360 119.427 119.800 -0.021 0.000 2.079 23 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 23 Q C 2.045 178.038 176.000 -0.013 0.000 0.974 23 Q CA 1.367 57.190 55.803 0.033 0.000 0.840 23 Q CB -0.120 28.675 28.738 0.096 0.000 0.898 23 Q HN 0.459 nan 8.270 nan 0.000 0.430 24 N N 0.234 118.910 118.700 -0.039 0.000 2.106 24 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 24 N C 1.620 177.017 175.510 -0.188 0.000 1.029 24 N CA 1.087 54.087 53.050 -0.084 0.000 0.848 24 N CB 0.015 38.474 38.487 -0.047 0.000 1.007 24 N HN 0.187 nan 8.380 nan 0.000 0.423 25 I N -0.757 119.605 120.570 -0.347 0.000 2.494 25 I HA -0.012 4.157 4.170 -0.001 0.000 0.250 25 I C 0.966 176.724 176.117 -0.597 0.000 1.112 25 I CA 0.807 61.756 61.300 -0.585 0.000 1.438 25 I CB -0.794 36.542 38.000 -1.106 0.000 1.111 25 I HN -0.049 nan 8.210 nan 0.000 0.431 26 F N 0.941 120.691 119.950 -0.333 0.000 2.695 26 F HA 0.280 4.806 4.527 -0.001 0.000 0.303 26 F C 0.728 176.423 175.800 -0.174 0.000 1.091 26 F CA -0.200 57.613 58.000 -0.311 0.000 1.300 26 F CB -0.478 38.219 39.000 -0.505 0.000 1.071 26 F HN 0.078 nan 8.300 nan 0.000 0.578 27 N N 0.642 119.353 118.700 0.019 0.000 2.735 27 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 27 N C 0.180 175.733 175.510 0.072 0.000 1.083 27 N CA 0.639 53.710 53.050 0.036 0.000 0.703 27 N CB -1.041 37.468 38.487 0.035 0.000 1.005 27 N HN 0.306 nan 8.380 nan 0.000 0.550 28 A N 0.432 123.298 122.820 0.077 0.000 2.511 28 A HA 0.190 4.510 4.320 -0.001 0.000 0.242 28 A C 0.630 178.364 177.584 0.250 0.000 1.069 28 A CA 0.388 52.502 52.037 0.127 0.000 0.763 28 A CB 0.453 19.440 19.000 -0.022 0.000 1.001 28 A HN 0.141 nan 8.150 nan 0.000 0.498 29 E N 1.820 122.189 120.200 0.282 0.000 2.092 29 E HA 0.163 4.512 4.350 -0.001 0.000 0.271 29 E C -0.310 176.438 176.600 0.246 0.000 0.919 29 E CA -0.272 56.267 56.400 0.232 0.000 0.760 29 E CB 1.362 31.143 29.700 0.136 0.000 1.106 29 E HN 0.791 nan 8.360 nan 0.000 0.408 30 E N 3.641 123.932 120.200 0.153 0.000 2.324 30 E HA 0.088 4.437 4.350 -0.001 0.000 0.271 30 E C 0.687 177.225 176.600 -0.104 0.000 1.028 30 E CA 0.023 56.294 56.400 -0.215 0.000 0.890 30 E CB 0.365 29.914 29.700 -0.253 0.000 1.004 30 E HN 0.589 nan 8.360 nan 0.000 0.431 31 I N 1.977 122.492 120.570 -0.091 0.000 4.240 31 I HA 0.374 4.543 4.170 -0.001 0.000 0.331 31 I C -0.700 175.449 176.117 0.053 0.000 1.381 31 I CA -0.613 60.687 61.300 0.000 0.000 1.136 31 I CB 0.497 38.520 38.000 0.037 0.000 1.137 31 I HN 0.406 nan 8.210 nan 0.000 0.411 32 Y N 0.693 120.874 120.300 -0.198 0.000 2.521 32 Y HA 0.652 5.202 4.550 -0.001 0.000 0.328 32 Y C -1.555 174.119 175.900 -0.377 0.000 1.151 32 Y CA -0.764 57.157 58.100 -0.299 0.000 1.054 32 Y CB 1.897 40.088 38.460 -0.448 0.000 1.338 32 Y HN 0.003 nan 8.280 nan 0.000 0.453 33 S N 3.405 118.509 115.700 -0.993 0.000 2.566 33 S HA 0.831 5.300 4.470 -0.001 0.000 0.273 33 S C -1.651 172.437 174.600 -0.854 0.000 1.157 33 S CA 0.075 57.861 58.200 -0.690 0.000 0.938 33 S CB 0.920 63.897 63.200 -0.372 0.000 1.087 33 S HN 1.224 nan 8.310 nan 0.000 0.474 34 S N 2.330 117.718 115.700 -0.519 0.000 2.638 34 S HA 1.012 5.481 4.470 -0.001 0.000 0.274 34 S C -0.143 174.384 174.600 -0.122 0.000 1.157 34 S CA -0.300 57.703 58.200 -0.327 0.000 0.826 34 S CB 1.112 64.180 63.200 -0.220 0.000 1.139 34 S HN 2.113 nan 8.310 nan 0.000 0.474 35 G N 0.045 108.807 108.800 -0.064 0.000 2.351 35 G HA2 0.367 4.327 3.960 -0.001 0.000 0.472 35 G HA3 0.367 4.327 3.960 -0.001 0.000 0.472 35 G C -2.216 172.681 174.900 -0.005 0.000 1.570 35 G CA -0.395 44.701 45.100 -0.005 0.000 0.921 35 G HN 0.973 nan 8.290 nan 0.000 0.674 36 D N 0.660 121.084 120.400 0.040 0.000 2.319 36 D HA 0.263 4.902 4.640 -0.001 0.000 0.237 36 D C 1.269 177.625 176.300 0.094 0.000 1.353 36 D CA -0.291 53.737 54.000 0.046 0.000 0.992 36 D CB 0.947 41.767 40.800 0.032 0.000 1.368 36 D HN 0.630 nan 8.370 nan 0.000 0.564 37 K N 0.702 121.139 120.400 0.062 0.000 2.211 37 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 37 K C 1.300 177.951 176.600 0.085 0.000 1.047 37 K CA 1.864 58.190 56.287 0.065 0.000 0.935 37 K CB -0.384 32.141 32.500 0.041 0.000 0.728 37 K HN 0.323 nan 8.250 nan 0.000 0.452 38 T N -2.462 112.152 114.554 0.101 0.000 3.072 38 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 38 T C 0.922 175.767 174.700 0.242 0.000 1.127 38 T CA 0.259 62.435 62.100 0.127 0.000 1.107 38 T CB -0.177 68.751 68.868 0.100 0.000 0.910 38 T HN 0.231 nan 8.240 nan 0.000 0.513 39 F N 1.667 121.618 119.950 0.002 0.000 2.668 39 F HA 0.501 5.027 4.527 -0.001 0.000 0.301 39 F C 0.869 176.674 175.800 0.008 0.000 1.106 39 F CA -1.582 56.420 58.000 0.004 0.000 1.289 39 F CB -0.198 38.804 39.000 0.003 0.000 1.006 39 F HN 0.076 nan 8.300 nan 0.000 0.535 40 S N 1.317 117.074 115.700 0.095 0.000 3.559 40 S HA -0.218 4.252 4.470 -0.001 0.000 0.369 40 S C -0.165 174.468 174.600 0.055 0.000 0.987 40 S CA 0.448 58.671 58.200 0.038 0.000 1.187 40 S CB -1.688 61.498 63.200 -0.023 0.000 0.914 40 S HN 0.292 nan 8.310 nan 0.000 0.480 41 L N 2.011 123.296 121.223 0.103 0.000 2.345 41 L HA 0.371 4.711 4.340 -0.001 0.000 0.274 41 L C 0.743 177.661 176.870 0.081 0.000 0.999 41 L CA -0.524 54.378 54.840 0.103 0.000 0.849 41 L CB 1.687 43.839 42.059 0.155 0.000 1.220 41 L HN 0.398 nan 8.230 nan 0.000 0.422 42 S N 2.318 118.061 115.700 0.070 0.000 2.573 42 S HA 0.184 4.653 4.470 -0.001 0.000 0.277 42 S C 0.052 174.693 174.600 0.068 0.000 1.346 42 S CA -0.582 57.658 58.200 0.066 0.000 1.034 42 S CB 0.719 63.960 63.200 0.068 0.000 0.879 42 S HN 0.477 nan 8.310 nan 0.000 0.528 43 K N 1.264 121.702 120.400 0.063 0.000 2.382 43 K HA 0.246 4.566 4.320 -0.001 0.000 0.275 43 K C 0.186 176.840 176.600 0.089 0.000 1.009 43 K CA 0.092 56.413 56.287 0.057 0.000 0.970 43 K CB 0.403 32.935 32.500 0.053 0.000 0.934 43 K HN 0.800 nan 8.250 nan 0.000 0.479 44 E N 2.245 122.491 120.200 0.077 0.000 2.352 44 E HA 0.285 4.634 4.350 -0.001 0.000 0.280 44 E C -1.633 175.020 176.600 0.089 0.000 0.930 44 E CA -0.765 55.719 56.400 0.141 0.000 0.765 44 E CB 1.464 31.276 29.700 0.187 0.000 1.219 44 E HN 0.350 nan 8.360 nan 0.000 0.434 45 K N 2.993 123.515 120.400 0.204 0.000 2.477 45 K HA 0.479 4.798 4.320 -0.001 0.000 0.255 45 K C -1.289 175.566 176.600 0.426 0.000 0.952 45 K CA -0.695 55.652 56.287 0.101 0.000 0.826 45 K CB 1.785 34.280 32.500 -0.008 0.000 1.331 45 K HN 0.378 nan 8.250 nan 0.000 0.437 46 F N 1.867 121.857 119.950 0.066 0.000 2.495 46 F HA 0.537 5.063 4.527 -0.001 0.000 0.327 46 F C -0.355 175.371 175.800 -0.125 0.000 1.103 46 F CA -1.098 57.025 58.000 0.204 0.000 0.949 46 F CB 1.231 40.415 39.000 0.308 0.000 1.142 46 F HN 0.289 nan 8.300 nan 0.000 0.457 47 F N 2.131 122.340 119.950 0.432 0.000 2.603 47 F HA 0.591 5.117 4.527 -0.001 0.000 0.317 47 F C -0.730 175.208 175.800 0.230 0.000 1.066 47 F CA -0.934 57.222 58.000 0.260 0.000 0.941 47 F CB 1.941 41.050 39.000 0.181 0.000 1.291 47 F HN 0.119 nan 8.300 nan 0.000 0.472 48 L N 3.577 125.008 121.223 0.348 0.000 2.325 48 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 48 L C -1.012 175.975 176.870 0.195 0.000 1.004 48 L CA -0.410 54.569 54.840 0.232 0.000 0.823 48 L CB 1.622 43.765 42.059 0.139 0.000 1.236 48 L HN 0.494 nan 8.230 nan 0.000 0.415 49 I N 3.770 124.442 120.570 0.170 0.000 2.439 49 I HA 0.334 4.503 4.170 -0.001 0.000 0.283 49 I C 0.662 176.860 176.117 0.135 0.000 1.023 49 I CA -0.593 60.771 61.300 0.107 0.000 1.100 49 I CB 1.824 39.824 38.000 -0.000 0.000 1.238 49 I HN 0.835 nan 8.210 nan 0.000 0.445 50 A N 4.731 127.618 122.820 0.112 0.000 2.640 50 A HA -0.119 4.201 4.320 -0.001 0.000 0.300 50 A C 1.445 179.100 177.584 0.117 0.000 1.499 50 A CA 1.009 53.114 52.037 0.114 0.000 0.759 50 A CB -1.802 17.281 19.000 0.140 0.000 1.048 50 A HN 1.827 nan 8.150 nan 0.000 0.450 51 G N -2.706 106.158 108.800 0.107 0.000 2.189 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.267 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.267 51 G C 0.121 175.098 174.900 0.128 0.000 0.975 51 G CA 0.699 45.858 45.100 0.098 0.000 0.644 51 G HN 1.545 nan 8.290 nan 0.000 0.537 52 L N -0.674 120.650 121.223 0.168 0.000 2.289 52 L HA 0.522 4.861 4.340 -0.001 0.000 0.285 52 L C 0.491 177.531 176.870 0.284 0.000 1.049 52 L CA -1.264 53.700 54.840 0.207 0.000 0.804 52 L CB 0.947 43.133 42.059 0.211 0.000 1.195 52 L HN 0.163 nan 8.230 nan 0.000 0.428 53 W N 6.084 127.422 121.300 0.064 0.000 2.437 53 W HA 0.346 5.005 4.660 -0.001 0.000 0.312 53 W C -1.001 175.558 176.519 0.068 0.000 1.242 53 W CA -0.875 56.490 57.345 0.034 0.000 1.340 53 W CB 0.325 29.759 29.460 -0.045 0.000 1.327 53 W HN 0.170 nan 8.180 nan 0.000 0.476 54 I N 8.129 128.936 120.570 0.394 0.000 2.362 54 I HA 0.108 4.277 4.170 -0.001 0.000 0.289 54 I C 0.034 176.312 176.117 0.269 0.000 0.994 54 I CA -1.054 60.381 61.300 0.225 0.000 1.158 54 I CB 0.519 38.663 38.000 0.240 0.000 1.315 54 I HN 0.358 nan 8.210 nan 0.000 0.451 55 C N 8.280 127.602 119.300 0.036 0.000 2.319 55 C HA 0.666 5.125 4.460 -0.001 0.000 0.335 55 C C -0.183 174.960 174.990 0.253 0.000 1.274 55 C CA -0.393 58.715 59.018 0.149 0.000 1.806 55 C CB -0.122 27.506 27.740 -0.187 0.000 2.329 55 C HN 0.566 nan 8.230 nan 0.000 0.524 56 I N 6.884 127.692 120.570 0.396 0.000 2.465 56 I HA 0.474 4.643 4.170 -0.001 0.000 0.291 56 I C -0.149 176.139 176.117 0.285 0.000 1.014 56 I CA -0.474 61.020 61.300 0.323 0.000 1.093 56 I CB 1.502 39.747 38.000 0.408 0.000 1.267 56 I HN 0.705 nan 8.210 nan 0.000 0.431 57 M N 4.113 123.841 119.600 0.214 0.000 2.464 57 M HA 0.384 4.863 4.480 -0.001 0.000 0.308 57 M C -0.240 176.153 176.300 0.156 0.000 1.127 57 M CA -0.585 54.821 55.300 0.178 0.000 0.913 57 M CB 2.912 35.602 32.600 0.150 0.000 1.689 57 M HN 0.434 nan 8.290 nan 0.000 0.445 58 E N 1.018 121.298 120.200 0.133 0.000 2.289 58 E HA 0.601 4.950 4.350 -0.001 0.000 0.278 58 E C -0.170 176.487 176.600 0.095 0.000 1.032 58 E CA 0.069 56.537 56.400 0.114 0.000 0.854 58 E CB 0.985 30.742 29.700 0.094 0.000 1.046 58 E HN 0.819 nan 8.360 nan 0.000 0.409 59 G N 3.349 112.203 108.800 0.090 0.000 2.450 59 G HA2 0.056 4.015 3.960 -0.001 0.000 0.273 59 G HA3 0.056 4.015 3.960 -0.001 0.000 0.273 59 G C -1.391 173.547 174.900 0.063 0.000 1.221 59 G CA -0.796 44.347 45.100 0.072 0.000 0.900 59 G HN 0.489 nan 8.290 nan 0.000 0.483 60 D N 0.960 121.390 120.400 0.051 0.000 2.345 60 D HA 0.555 5.194 4.640 -0.001 0.000 0.247 60 D C 0.647 176.965 176.300 0.030 0.000 1.108 60 D CA 0.162 54.183 54.000 0.035 0.000 0.894 60 D CB 1.462 42.275 40.800 0.023 0.000 1.203 60 D HN 0.270 nan 8.370 nan 0.000 0.430 61 S N 0.496 116.201 115.700 0.007 0.000 2.600 61 S HA 0.249 4.718 4.470 -0.001 0.000 0.265 61 S C 0.542 175.103 174.600 -0.064 0.000 1.325 61 S CA -0.747 57.428 58.200 -0.041 0.000 1.002 61 S CB 0.450 63.626 63.200 -0.040 0.000 0.921 61 S HN 0.250 nan 8.310 nan 0.000 0.554 62 L N 1.978 123.117 121.223 -0.139 0.000 2.453 62 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 62 L C 1.683 178.512 176.870 -0.067 0.000 1.182 62 L CA -0.046 54.737 54.840 -0.095 0.000 0.858 62 L CB 0.195 42.177 42.059 -0.128 0.000 1.120 62 L HN 0.767 nan 8.230 nan 0.000 0.474 63 Q N 1.135 120.911 119.800 -0.039 0.000 2.119 63 Q HA -0.049 4.290 4.340 -0.001 0.000 0.201 63 Q C -0.123 175.855 176.000 -0.037 0.000 0.972 63 Q CA 1.112 56.897 55.803 -0.031 0.000 0.847 63 Q CB 0.299 29.026 28.738 -0.018 0.000 0.903 63 Q HN 0.522 nan 8.270 nan 0.000 0.433 64 E N -0.395 119.785 120.200 -0.034 0.000 2.416 64 E HA 0.368 4.717 4.350 -0.001 0.000 0.273 64 E C -0.999 175.585 176.600 -0.027 0.000 0.935 64 E CA -0.601 55.779 56.400 -0.034 0.000 0.784 64 E CB 1.540 31.229 29.700 -0.018 0.000 1.301 64 E HN 0.048 nan 8.360 nan 0.000 0.454 65 R N 0.467 120.949 120.500 -0.029 0.000 2.349 65 R HA 0.479 4.818 4.340 -0.001 0.000 0.299 65 R C 0.242 176.593 176.300 0.086 0.000 1.027 65 R CA -0.169 55.947 56.100 0.026 0.000 0.958 65 R CB 1.087 31.353 30.300 -0.056 0.000 1.047 65 R HN 0.606 nan 8.270 nan 0.000 0.468 66 T N -1.782 112.851 114.554 0.132 0.000 2.864 66 T HA 0.155 4.505 4.350 -0.001 0.000 0.289 66 T C -0.015 174.816 174.700 0.218 0.000 1.082 66 T CA -0.686 61.500 62.100 0.143 0.000 1.009 66 T CB 0.901 69.823 68.868 0.089 0.000 1.234 66 T HN 0.563 nan 8.240 nan 0.000 0.526 67 Y N 0.936 121.284 120.300 0.080 0.000 2.529 67 Y HA 0.318 4.867 4.550 -0.001 0.000 0.290 67 Y C 0.752 176.762 175.900 0.184 0.000 1.177 67 Y CA -0.768 57.407 58.100 0.125 0.000 1.305 67 Y CB -0.374 38.137 38.460 0.085 0.000 1.047 67 Y HN 0.538 nan 8.280 nan 0.000 0.522 68 N N 2.122 120.852 118.700 0.050 0.000 2.483 68 N HA 0.103 4.843 4.740 -0.001 0.000 0.264 68 N C -0.747 174.693 175.510 -0.115 0.000 1.197 68 N CA 0.699 53.696 53.050 -0.087 0.000 0.927 68 N CB 0.421 38.875 38.487 -0.055 0.000 1.065 68 N HN 0.536 nan 8.380 nan 0.000 0.461 69 H N -1.156 117.740 119.070 -0.291 0.000 2.950 69 H HA 0.491 5.046 4.556 -0.001 0.000 0.307 69 H C -1.373 173.755 175.328 -0.334 0.000 1.403 69 H CA -0.816 55.022 56.048 -0.351 0.000 1.145 69 H CB 0.309 29.826 29.762 -0.408 0.000 1.844 69 H HN 0.276 nan 8.280 nan 0.000 0.515 70 I N 1.135 121.565 120.570 -0.234 0.000 2.392 70 I HA 0.680 4.849 4.170 -0.001 0.000 0.295 70 I C -0.258 175.779 176.117 -0.134 0.000 0.985 70 I CA -0.930 60.199 61.300 -0.284 0.000 1.221 70 I CB 1.755 39.557 38.000 -0.330 0.000 1.366 70 I HN 0.810 nan 8.210 nan 0.000 0.467 71 A N 6.450 129.118 122.820 -0.253 0.000 2.319 71 A HA 0.760 5.079 4.320 -0.001 0.000 0.310 71 A C -1.040 176.405 177.584 -0.232 0.000 1.152 71 A CA -0.340 51.627 52.037 -0.116 0.000 0.783 71 A CB 0.411 19.376 19.000 -0.058 0.000 1.184 71 A HN 0.516 nan 8.150 nan 0.000 0.474 72 F N 0.604 120.614 119.950 0.100 0.000 2.399 72 F HA 0.513 5.039 4.527 -0.001 0.000 0.328 72 F C 0.817 176.651 175.800 0.056 0.000 1.084 72 F CA -0.123 57.931 58.000 0.090 0.000 1.053 72 F CB 1.599 40.692 39.000 0.154 0.000 1.209 72 F HN 0.655 nan 8.300 nan 0.000 0.502 73 Q N 3.687 123.622 119.800 0.225 0.000 2.241 73 Q HA 0.682 5.021 4.340 -0.001 0.000 0.254 73 Q C -0.931 175.097 176.000 0.046 0.000 0.917 73 Q CA -0.524 55.352 55.803 0.121 0.000 0.919 73 Q CB 1.322 30.121 28.738 0.102 0.000 1.237 73 Q HN 0.705 nan 8.270 nan 0.000 0.434 74 I N -1.075 119.483 120.570 -0.021 0.000 3.343 74 I HA 0.482 4.652 4.170 -0.001 0.000 0.315 74 I C -1.017 175.083 176.117 -0.028 0.000 1.153 74 I CA -1.371 59.896 61.300 -0.056 0.000 0.952 74 I CB 1.978 39.871 38.000 -0.178 0.000 1.287 74 I HN 0.424 nan 8.210 nan 0.000 0.472 75 Q N 1.183 120.990 119.800 0.011 0.000 2.260 75 Q HA 0.236 4.576 4.340 -0.001 0.000 0.242 75 Q C 0.839 176.838 176.000 -0.001 0.000 0.932 75 Q CA -0.204 55.602 55.803 0.006 0.000 0.891 75 Q CB 1.751 30.506 28.738 0.028 0.000 1.222 75 Q HN 0.848 nan 8.270 nan 0.000 0.453 76 S N 1.736 117.424 115.700 -0.020 0.000 2.382 76 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 76 S C 0.982 175.583 174.600 0.002 0.000 1.027 76 S CA 1.649 59.836 58.200 -0.021 0.000 0.991 76 S CB 0.227 63.412 63.200 -0.025 0.000 0.823 76 S HN 0.546 nan 8.310 nan 0.000 0.469 77 E N 1.081 121.285 120.200 0.007 0.000 2.338 77 E HA -0.040 4.310 4.350 -0.001 0.000 0.197 77 E C 1.639 178.249 176.600 0.017 0.000 1.007 77 E CA 0.941 57.346 56.400 0.008 0.000 0.849 77 E CB -0.162 29.541 29.700 0.005 0.000 0.774 77 E HN 0.689 nan 8.360 nan 0.000 0.506 78 E N -0.262 119.966 120.200 0.047 0.000 2.474 78 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 78 E C 1.453 178.135 176.600 0.137 0.000 1.039 78 E CA -0.076 56.380 56.400 0.093 0.000 0.881 78 E CB 0.435 30.261 29.700 0.209 0.000 0.970 78 E HN 0.035 nan 8.360 nan 0.000 0.486 79 V N 2.035 121.998 119.914 0.081 0.000 2.252 79 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 79 V C 1.770 177.895 176.094 0.051 0.000 1.056 79 V CA 2.105 64.448 62.300 0.070 0.000 1.022 79 V CB -0.344 31.499 31.823 0.034 0.000 0.641 79 V HN 0.300 nan 8.190 nan 0.000 0.445 80 D N -0.560 119.851 120.400 0.017 0.000 2.117 80 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 80 D C 2.142 178.417 176.300 -0.041 0.000 0.987 80 D CA 1.549 55.544 54.000 -0.008 0.000 0.829 80 D CB -0.197 40.594 40.800 -0.016 0.000 0.961 80 D HN 0.639 nan 8.370 nan 0.000 0.460 81 E N 0.045 120.202 120.200 -0.072 0.000 2.038 81 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 81 E C 2.049 178.498 176.600 -0.251 0.000 1.000 81 E CA 1.077 57.368 56.400 -0.182 0.000 0.803 81 E CB -0.180 29.364 29.700 -0.260 0.000 0.750 81 E HN 0.363 nan 8.360 nan 0.000 0.448 82 Y N 0.725 120.943 120.300 -0.136 0.000 2.293 82 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 82 Y C 2.694 178.464 175.900 -0.216 0.000 1.137 82 Y CA 1.554 59.531 58.100 -0.204 0.000 1.202 82 Y CB -0.214 38.118 38.460 -0.213 0.000 0.990 82 Y HN 0.125 nan 8.280 nan 0.000 0.537 83 T N -0.328 114.219 114.554 -0.013 0.000 2.652 83 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 83 T C 1.706 176.359 174.700 -0.078 0.000 1.039 83 T CA 1.609 63.684 62.100 -0.043 0.000 1.153 83 T CB -0.173 68.691 68.868 -0.008 0.000 0.863 83 T HN 0.271 nan 8.240 nan 0.000 0.428 84 E N 1.110 121.261 120.200 -0.082 0.000 2.077 84 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 84 E C 2.458 178.989 176.600 -0.115 0.000 0.989 84 E CA 0.952 57.300 56.400 -0.086 0.000 0.800 84 E CB -0.259 29.390 29.700 -0.084 0.000 0.746 84 E HN 0.453 nan 8.360 nan 0.000 0.452 85 R N 0.207 120.607 120.500 -0.167 0.000 2.105 85 R HA -0.057 4.282 4.340 -0.001 0.000 0.239 85 R C 2.536 178.721 176.300 -0.191 0.000 1.135 85 R CA 1.033 57.017 56.100 -0.193 0.000 0.967 85 R CB -0.295 29.838 30.300 -0.280 0.000 0.861 85 R HN 0.197 nan 8.270 nan 0.000 0.442 86 I N 0.636 121.064 120.570 -0.236 0.000 2.202 86 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 86 I C 2.542 178.581 176.117 -0.129 0.000 1.091 86 I CA 1.110 62.234 61.300 -0.292 0.000 1.368 86 I CB -0.249 37.452 38.000 -0.498 0.000 1.058 86 I HN 0.118 nan 8.210 nan 0.000 0.410 87 K N 1.473 121.819 120.400 -0.090 0.000 2.113 87 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 87 K C 2.012 178.606 176.600 -0.010 0.000 1.047 87 K CA 1.649 57.919 56.287 -0.029 0.000 0.928 87 K CB -0.143 32.341 32.500 -0.025 0.000 0.716 87 K HN 0.325 nan 8.250 nan 0.000 0.446 88 A N 0.550 123.353 122.820 -0.029 0.000 2.225 88 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 88 A C 1.633 179.234 177.584 0.030 0.000 1.164 88 A CA 0.861 52.893 52.037 -0.008 0.000 0.710 88 A CB -0.283 18.698 19.000 -0.032 0.000 0.780 88 A HN 0.326 nan 8.150 nan 0.000 0.473 89 L N -2.168 119.083 121.223 0.047 0.000 2.616 89 L HA 0.241 4.581 4.340 -0.001 0.000 0.229 89 L C 1.726 178.686 176.870 0.150 0.000 1.110 89 L CA 0.525 55.441 54.840 0.126 0.000 0.884 89 L CB -0.101 42.064 42.059 0.176 0.000 1.115 89 L HN 0.515 nan 8.230 nan 0.000 0.481 90 G N 1.058 109.917 108.800 0.099 0.000 2.184 90 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 90 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 90 G C 0.489 175.445 174.900 0.095 0.000 0.975 90 G CA 0.385 45.547 45.100 0.103 0.000 0.642 90 G HN 0.258 nan 8.290 nan 0.000 0.536 91 V N -1.931 118.024 119.914 0.067 0.000 3.003 91 V HA 0.666 4.785 4.120 -0.001 0.000 0.305 91 V C 0.510 176.679 176.094 0.125 0.000 1.078 91 V CA -0.808 61.514 62.300 0.037 0.000 1.083 91 V CB 1.222 33.049 31.823 0.007 0.000 1.039 91 V HN 0.352 nan 8.190 nan 0.000 0.481 92 E N 2.813 123.117 120.200 0.173 0.000 2.331 92 E HA 0.481 4.830 4.350 -0.001 0.000 0.272 92 E C -0.625 176.181 176.600 0.344 0.000 1.036 92 E CA -0.167 56.366 56.400 0.222 0.000 0.864 92 E CB 1.293 31.106 29.700 0.189 0.000 1.035 92 E HN 0.661 nan 8.360 nan 0.000 0.408 93 M N 2.300 122.062 119.600 0.270 0.000 2.383 93 M HA 0.316 4.796 4.480 -0.001 0.000 0.325 93 M C -0.147 176.303 176.300 0.251 0.000 1.092 93 M CA -0.662 54.806 55.300 0.281 0.000 0.961 93 M CB 1.899 34.618 32.600 0.197 0.000 1.672 93 M HN 0.210 nan 8.290 nan 0.000 0.438 104 G N 0.226 109.050 108.800 0.039 0.000 3.107 104 G HA2 0.296 4.255 3.960 -0.001 0.000 0.155 104 G HA3 0.296 4.255 3.960 -0.001 0.000 0.155 104 G C 1.068 175.987 174.900 0.033 0.000 1.875 104 G CA 0.770 45.897 45.100 0.045 0.000 1.004 104 G HN 0.283 nan 8.290 nan 0.000 0.480 105 R N -1.604 118.928 120.500 0.053 0.000 2.556 105 R HA 0.334 4.673 4.340 -0.001 0.000 0.276 105 R C -0.501 175.830 176.300 0.051 0.000 0.931 105 R CA 0.126 56.236 56.100 0.017 0.000 1.061 105 R CB 1.075 31.397 30.300 0.038 0.000 1.432 105 R HN 0.270 nan 8.270 nan 0.000 0.547 106 S N 0.600 116.370 115.700 0.116 0.000 2.572 106 S HA 0.499 4.969 4.470 -0.001 0.000 0.274 106 S C -0.964 173.671 174.600 0.058 0.000 1.150 106 S CA -0.577 57.672 58.200 0.081 0.000 0.944 106 S CB 2.180 65.477 63.200 0.162 0.000 1.071 106 S HN 0.063 nan 8.310 nan 0.000 0.479 107 I N 3.239 123.767 120.570 -0.069 0.000 2.404 107 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 107 I C -1.401 174.687 176.117 -0.049 0.000 0.992 107 I CA -0.650 60.681 61.300 0.052 0.000 1.149 107 I CB 1.209 39.254 38.000 0.075 0.000 1.315 107 I HN 0.559 nan 8.210 nan 0.000 0.446 108 Y N 6.612 127.020 120.300 0.180 0.000 2.364 108 Y HA 0.658 5.207 4.550 -0.001 0.000 0.340 108 Y C -0.284 175.726 175.900 0.183 0.000 0.975 108 Y CA -0.925 57.218 58.100 0.073 0.000 1.089 108 Y CB 1.616 40.034 38.460 -0.069 0.000 1.192 108 Y HN 0.440 nan 8.280 nan 0.000 0.454 109 F N -0.261 119.686 119.950 -0.004 0.000 2.713 109 F HA 0.759 5.285 4.527 -0.001 0.000 0.311 109 F C -2.236 173.530 175.800 -0.057 0.000 1.141 109 F CA -1.928 56.077 58.000 0.008 0.000 0.939 109 F CB 1.294 40.368 39.000 0.123 0.000 1.325 109 F HN 0.253 nan 8.300 nan 0.000 0.453 110 Y N 0.998 121.457 120.300 0.265 0.000 2.487 110 Y HA 0.429 4.979 4.550 -0.001 0.000 0.337 110 Y C 0.156 176.109 175.900 0.089 0.000 1.076 110 Y CA -0.671 57.518 58.100 0.148 0.000 1.115 110 Y CB 1.132 39.626 38.460 0.057 0.000 1.235 110 Y HN 0.752 nan 8.280 nan 0.000 0.468 111 D N 0.015 120.510 120.400 0.158 0.000 2.475 111 D HA 0.093 4.732 4.640 -0.001 0.000 0.286 111 D C -0.040 175.987 176.300 -0.455 0.000 1.205 111 D CA -0.285 53.404 54.000 -0.517 0.000 1.092 111 D CB 0.006 40.573 40.800 -0.388 0.000 1.147 111 D HN 0.387 nan 8.370 nan 0.000 0.575 112 F N -1.020 118.846 119.950 -0.140 0.000 2.692 112 F HA 0.282 4.808 4.527 -0.001 0.000 0.303 112 F C 0.781 176.556 175.800 -0.040 0.000 1.114 112 F CA -0.241 57.725 58.000 -0.057 0.000 1.361 112 F CB 0.053 39.020 39.000 -0.055 0.000 1.063 112 F HN 0.046 nan 8.300 nan 0.000 0.550 113 D N -0.199 120.242 120.400 0.067 0.000 2.620 113 D HA 0.045 4.684 4.640 -0.001 0.000 0.260 113 D C -0.140 175.990 176.300 -0.283 0.000 1.367 113 D CA 0.051 54.001 54.000 -0.084 0.000 0.805 113 D CB 0.070 40.827 40.800 -0.072 0.000 1.096 113 D HN 0.026 nan 8.370 nan 0.000 0.488 114 N N 1.184 119.807 118.700 -0.128 0.000 2.776 114 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 114 N C -0.787 174.709 175.510 -0.022 0.000 1.111 114 N CA 0.746 53.748 53.050 -0.080 0.000 0.711 114 N CB -1.962 36.450 38.487 -0.126 0.000 1.065 114 N HN 0.559 nan 8.380 nan 0.000 0.556 115 H N 0.033 119.172 119.070 0.115 0.000 2.552 115 H HA 0.412 4.968 4.556 -0.001 0.000 0.311 115 H C 0.372 175.587 175.328 -0.189 0.000 1.071 115 H CA -0.800 55.188 56.048 -0.099 0.000 1.307 115 H CB 1.152 30.769 29.762 -0.242 0.000 1.416 115 H HN 0.091 nan 8.280 nan 0.000 0.464 116 L N 4.498 125.614 121.223 -0.178 0.000 2.290 116 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 116 L C -1.457 175.051 176.870 -0.604 0.000 1.078 116 L CA 0.169 54.730 54.840 -0.464 0.000 0.815 116 L CB -0.303 41.534 42.059 -0.369 0.000 1.162 116 L HN 0.440 nan 8.230 nan 0.000 0.435 117 F N 3.311 122.929 119.950 -0.552 0.000 2.538 117 F HA 0.565 5.092 4.527 -0.001 0.000 0.325 117 F C 0.063 175.525 175.800 -0.564 0.000 1.066 117 F CA -0.574 57.126 58.000 -0.501 0.000 0.946 117 F CB 1.770 40.353 39.000 -0.695 0.000 1.199 117 F HN 0.479 nan 8.300 nan 0.000 0.473 118 E N 2.819 122.973 120.200 -0.076 0.000 2.272 118 E HA 0.525 4.874 4.350 -0.001 0.000 0.269 118 E C -1.890 174.745 176.600 0.060 0.000 0.877 118 E CA -0.628 55.623 56.400 -0.247 0.000 0.755 118 E CB 1.752 31.170 29.700 -0.470 0.000 1.192 118 E HN 0.630 nan 8.360 nan 0.000 0.422 119 L N 4.332 125.572 121.223 0.029 0.000 2.294 119 L HA 0.333 4.673 4.340 -0.001 0.000 0.283 119 L C -0.637 176.245 176.870 0.019 0.000 1.015 119 L CA -0.822 54.059 54.840 0.068 0.000 0.831 119 L CB 1.022 43.067 42.059 -0.022 0.000 1.217 119 L HN 0.556 nan 8.230 nan 0.000 0.420 120 H N 3.182 122.225 119.070 -0.046 0.000 2.488 120 H HA 0.574 5.130 4.556 -0.001 0.000 0.322 120 H C -0.373 174.947 175.328 -0.014 0.000 1.078 120 H CA -0.476 55.548 56.048 -0.039 0.000 1.260 120 H CB 1.555 31.304 29.762 -0.021 0.000 1.425 120 H HN 0.637 nan 8.280 nan 0.000 0.471 121 A N 4.159 126.714 122.820 -0.441 0.000 2.276 121 A HA 0.631 4.951 4.320 -0.001 0.000 0.300 121 A C 0.563 177.807 177.584 -0.567 0.000 1.235 121 A CA 0.348 52.175 52.037 -0.352 0.000 0.867 121 A CB -0.511 18.387 19.000 -0.172 0.000 1.137 121 A HN 1.330 nan 8.150 nan 0.000 0.527 122 G N 1.211 109.814 108.800 -0.329 0.000 2.663 122 G HA2 0.335 4.295 3.960 -0.001 0.000 0.686 122 G HA3 0.335 4.295 3.960 -0.001 0.000 0.686 122 G C -0.179 174.660 174.900 -0.102 0.000 1.288 122 G CA -0.238 44.738 45.100 -0.207 0.000 0.836 122 G HN 2.174 nan 8.290 nan 0.000 0.584 123 T N -0.943 113.629 114.554 0.030 0.000 2.859 123 T HA 0.653 5.002 4.350 -0.001 0.000 0.281 123 T C 1.799 176.591 174.700 0.153 0.000 1.005 123 T CA -0.224 61.940 62.100 0.106 0.000 1.025 123 T CB 1.661 70.564 68.868 0.058 0.000 0.977 123 T HN 0.823 nan 8.240 nan 0.000 0.458 124 L N 1.304 122.619 121.223 0.152 0.000 2.127 124 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 124 L C 3.416 180.323 176.870 0.062 0.000 1.089 124 L CA 2.057 56.954 54.840 0.095 0.000 0.757 124 L CB -1.068 41.004 42.059 0.021 0.000 0.899 124 L HN 1.032 nan 8.230 nan 0.000 0.434 125 E N 0.529 120.759 120.200 0.050 0.000 2.070 125 E HA -0.302 4.048 4.350 -0.001 0.000 0.197 125 E C 2.131 178.753 176.600 0.036 0.000 1.004 125 E CA 1.928 58.348 56.400 0.034 0.000 0.805 125 E CB -1.024 28.693 29.700 0.028 0.000 0.744 125 E HN 0.691 nan 8.360 nan 0.000 0.451 126 E N -0.231 119.996 120.200 0.045 0.000 2.216 126 E HA 0.081 4.430 4.350 -0.001 0.000 0.192 126 E C 2.405 179.035 176.600 0.050 0.000 0.988 126 E CA 1.778 58.202 56.400 0.040 0.000 0.834 126 E CB -1.121 28.599 29.700 0.034 0.000 0.772 126 E HN 0.768 nan 8.360 nan 0.000 0.479 127 R N 0.400 120.945 120.500 0.074 0.000 2.159 127 R HA 0.167 4.506 4.340 -0.001 0.000 0.237 127 R C 1.756 178.089 176.300 0.056 0.000 1.131 127 R CA 1.182 57.334 56.100 0.086 0.000 0.982 127 R CB -1.321 29.052 30.300 0.123 0.000 0.868 127 R HN 0.517 nan 8.270 nan 0.000 0.453 128 L N 1.529 122.777 121.223 0.041 0.000 2.600 128 L HA 0.355 4.694 4.340 -0.001 0.000 0.278 128 L C 1.008 177.893 176.870 0.026 0.000 1.139 128 L CA 0.796 55.654 54.840 0.029 0.000 0.933 128 L CB 0.449 42.521 42.059 0.021 0.000 1.266 128 L HN 0.574 nan 8.230 nan 0.000 0.471 129 K N 1.394 121.809 120.400 0.026 0.000 3.020 129 K HA 0.390 4.709 4.320 -0.001 0.000 0.133 129 K C 0.340 176.953 176.600 0.022 0.000 1.033 129 K CA 0.248 56.548 56.287 0.022 0.000 1.091 129 K CB -0.577 31.938 32.500 0.024 0.000 0.737 129 K HN 0.554 nan 8.250 nan 0.000 0.374 130 R N 0.000 120.513 120.500 0.022 0.000 2.786 130 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 130 R CA 0.000 56.112 56.100 0.020 0.000 0.921 130 R CB 0.000 30.312 30.300 0.020 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535