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 3b4o_1_B DATA FIRST_RESID 8 DATA SEQUENCE ENTSENRAQV AARQHNRKIV EQYMHTRGEA RLKRHLLFTE DGVGGLWTTD DATA SEQUENCE SGQPIAIRGR EKLGEHAVWS LQCFPDWVWT DIQIFETQDP NWFWVECRGE DATA SEQUENCE GAIVFPGYPR GQYRNHFLHS FRFENGLIKE QREFMNPCEQ FRSLGIEVPE DATA SEQUENCE VRRDGLPS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.599 176.600 -0.001 0.000 1.382 8 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 9 N N 2.603 121.302 118.700 -0.001 0.000 2.895 9 N HA 0.047 4.788 4.740 0.000 0.000 0.277 9 N C -0.766 174.743 175.510 -0.001 0.000 1.185 9 N CA 0.252 53.301 53.050 -0.001 0.000 1.106 9 N CB 0.157 38.643 38.487 -0.001 0.000 1.422 9 N HN 0.442 nan 8.380 nan 0.000 0.521 10 T N -1.924 112.630 114.554 -0.001 0.000 2.944 10 T HA 0.266 4.617 4.350 0.000 0.000 0.284 10 T C 1.491 176.191 174.700 -0.001 0.000 1.010 10 T CA -0.353 61.747 62.100 -0.000 0.000 1.025 10 T CB 1.108 69.976 68.868 -0.000 0.000 1.079 10 T HN 0.215 nan 8.240 nan 0.000 0.516 11 S N 0.240 115.939 115.700 -0.001 0.000 2.419 11 S HA -0.129 4.341 4.470 0.000 0.000 0.233 11 S C 1.533 176.132 174.600 -0.001 0.000 1.016 11 S CA 0.639 58.839 58.200 -0.001 0.000 0.974 11 S CB -0.566 62.633 63.200 -0.002 0.000 0.786 11 S HN 0.728 nan 8.310 nan 0.000 0.492 12 E N 2.001 122.200 120.200 -0.000 0.000 2.028 12 E HA -0.045 4.305 4.350 0.000 0.000 0.190 12 E C 1.939 178.539 176.600 0.001 0.000 0.984 12 E CA 0.838 57.238 56.400 0.001 0.000 0.800 12 E CB -0.539 29.162 29.700 0.002 0.000 0.758 12 E HN 0.507 nan 8.360 nan 0.000 0.448 13 N N 1.142 119.842 118.700 0.001 0.000 2.094 13 N HA -0.155 4.585 4.740 0.000 0.000 0.191 13 N C 1.817 177.328 175.510 0.000 0.000 1.023 13 N CA 0.968 54.018 53.050 0.001 0.000 0.857 13 N CB -0.339 38.148 38.487 0.000 0.000 1.013 13 N HN 0.168 nan 8.380 nan 0.000 0.426 14 R N 0.487 120.987 120.500 -0.000 0.000 2.120 14 R HA 0.030 4.370 4.340 0.000 0.000 0.234 14 R C 2.123 178.423 176.300 -0.002 0.000 1.123 14 R CA 1.145 57.245 56.100 -0.001 0.000 0.975 14 R CB -0.278 30.021 30.300 -0.001 0.000 0.866 14 R HN 0.205 nan 8.270 nan 0.000 0.446 15 A N 1.319 124.137 122.820 -0.003 0.000 1.898 15 A HA -0.177 4.143 4.320 0.000 0.000 0.216 15 A C 2.088 179.670 177.584 -0.003 0.000 1.181 15 A CA 1.008 53.041 52.037 -0.006 0.000 0.620 15 A CB -0.298 18.698 19.000 -0.006 0.000 0.819 15 A HN 0.270 nan 8.150 nan 0.000 0.442 16 Q N -0.304 119.497 119.800 0.001 0.000 2.061 16 Q HA -0.158 4.183 4.340 0.000 0.000 0.204 16 Q C 2.250 178.255 176.000 0.008 0.000 0.984 16 Q CA 1.862 57.668 55.803 0.005 0.000 0.846 16 Q CB -0.571 28.170 28.738 0.005 0.000 0.902 16 Q HN 0.494 nan 8.270 nan 0.000 0.421 17 V N 1.209 121.127 119.914 0.006 0.000 2.295 17 V HA -0.288 3.832 4.120 0.000 0.000 0.246 17 V C 2.393 178.496 176.094 0.014 0.000 1.049 17 V CA 1.886 64.192 62.300 0.010 0.000 1.024 17 V CB -1.056 30.770 31.823 0.006 0.000 0.648 17 V HN 0.392 nan 8.190 nan 0.000 0.447 18 A N -0.076 122.749 122.820 0.008 0.000 1.877 18 A HA -0.132 4.189 4.320 0.000 0.000 0.216 18 A C 2.451 180.042 177.584 0.012 0.000 1.186 18 A CA 2.186 54.228 52.037 0.008 0.000 0.620 18 A CB -0.892 18.106 19.000 -0.003 0.000 0.822 18 A HN 0.576 nan 8.150 nan 0.000 0.443 19 A N -0.254 122.564 122.820 -0.003 0.000 1.865 19 A HA -0.232 4.088 4.320 0.000 0.000 0.217 19 A C 2.281 179.876 177.584 0.017 0.000 1.191 19 A CA 2.013 54.041 52.037 -0.015 0.000 0.623 19 A CB -0.589 18.402 19.000 -0.016 0.000 0.826 19 A HN 0.561 nan 8.150 nan 0.000 0.444 20 R N -0.682 119.848 120.500 0.049 0.000 2.105 20 R HA -0.205 4.136 4.340 0.000 0.000 0.239 20 R C 2.444 178.820 176.300 0.127 0.000 1.135 20 R CA 1.867 58.044 56.100 0.129 0.000 0.967 20 R CB -0.303 30.045 30.300 0.080 0.000 0.861 20 R HN 0.747 nan 8.270 nan 0.000 0.442 21 Q N -0.827 119.008 119.800 0.060 0.000 2.119 21 Q HA -0.241 4.099 4.340 0.000 0.000 0.201 21 Q C 1.839 177.822 176.000 -0.027 0.000 0.972 21 Q CA 1.977 57.793 55.803 0.022 0.000 0.847 21 Q CB -0.051 28.698 28.738 0.018 0.000 0.903 21 Q HN 0.589 nan 8.270 nan 0.000 0.433 22 H N -0.039 118.959 119.070 -0.120 0.000 2.333 22 H HA -0.019 4.538 4.556 0.000 0.000 0.302 22 H C 1.730 176.882 175.328 -0.294 0.000 1.075 22 H CA 1.799 57.751 56.048 -0.159 0.000 1.348 22 H CB 0.127 29.814 29.762 -0.125 0.000 1.393 22 H HN 0.252 nan 8.280 nan 0.000 0.509 23 N N 0.705 119.252 118.700 -0.256 0.000 2.069 23 N HA -0.182 4.558 4.740 0.000 0.000 0.191 23 N C 2.014 176.927 175.510 -0.995 0.000 1.031 23 N CA 1.289 53.802 53.050 -0.895 0.000 0.852 23 N CB -0.466 37.357 38.487 -1.106 0.000 1.018 23 N HN 0.398 nan 8.380 nan 0.000 0.423 24 R N 1.256 121.316 120.500 -0.734 0.000 2.103 24 R HA -0.082 4.259 4.340 0.000 0.000 0.242 24 R C 1.636 177.680 176.300 -0.428 0.000 1.142 24 R CA 1.278 57.002 56.100 -0.628 0.000 0.960 24 R CB 0.105 30.308 30.300 -0.163 0.000 0.858 24 R HN 0.135 nan 8.270 nan 0.000 0.439 25 K N 0.210 120.404 120.400 -0.343 0.000 2.147 25 K HA -0.116 4.205 4.320 0.000 0.000 0.205 25 K C 2.024 178.452 176.600 -0.287 0.000 1.049 25 K CA 0.873 56.995 56.287 -0.276 0.000 0.936 25 K CB -0.069 32.271 32.500 -0.268 0.000 0.722 25 K HN 0.279 nan 8.250 nan 0.000 0.446 26 I N 0.898 121.252 120.570 -0.359 0.000 2.286 26 I HA -0.185 3.986 4.170 0.000 0.000 0.245 26 I C 2.412 178.367 176.117 -0.271 0.000 1.104 26 I CA 0.902 62.059 61.300 -0.238 0.000 1.397 26 I CB -1.016 36.926 38.000 -0.096 0.000 1.072 26 I HN -0.160 nan 8.210 nan 0.000 0.417 27 V N 0.948 120.586 119.914 -0.459 0.000 2.295 27 V HA -0.237 3.883 4.120 0.000 0.000 0.246 27 V C 2.525 178.374 176.094 -0.409 0.000 1.049 27 V CA 1.618 63.484 62.300 -0.724 0.000 1.024 27 V CB -0.687 30.608 31.823 -0.881 0.000 0.648 27 V HN 0.396 nan 8.190 nan 0.000 0.447 28 E N -0.015 120.033 120.200 -0.252 0.000 2.085 28 E HA -0.279 4.071 4.350 0.000 0.000 0.194 28 E C 2.315 178.957 176.600 0.070 0.000 0.994 28 E CA 1.580 57.954 56.400 -0.044 0.000 0.801 28 E CB -0.189 29.495 29.700 -0.026 0.000 0.743 28 E HN 0.709 nan 8.360 nan 0.000 0.453 29 Q N -0.296 119.494 119.800 -0.018 0.000 2.046 29 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 29 Q C 2.047 178.085 176.000 0.064 0.000 0.975 29 Q CA 1.369 57.189 55.803 0.029 0.000 0.836 29 Q CB -0.336 28.390 28.738 -0.020 0.000 0.896 29 Q HN 0.343 nan 8.270 nan 0.000 0.428 30 Y N 0.837 121.073 120.300 -0.107 0.000 2.081 30 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 30 Y C 2.119 177.990 175.900 -0.048 0.000 1.163 30 Y CA 1.477 59.535 58.100 -0.069 0.000 1.135 30 Y CB 0.061 38.412 38.460 -0.181 0.000 0.970 30 Y HN 0.100 nan 8.280 nan 0.000 0.498 31 M N -0.964 118.675 119.600 0.064 0.000 2.374 31 M HA -0.165 4.315 4.480 0.000 0.000 0.264 31 M C 1.169 177.385 176.300 -0.140 0.000 1.067 31 M CA 1.649 56.873 55.300 -0.126 0.000 1.103 31 M CB -1.349 31.049 32.600 -0.335 0.000 1.402 31 M HN 0.421 nan 8.290 nan 0.000 0.444 32 H N -1.147 117.977 119.070 0.091 0.000 2.551 32 H HA 0.162 4.718 4.556 0.000 0.000 0.271 32 H C 0.062 175.431 175.328 0.068 0.000 0.984 32 H CA -0.024 56.072 56.048 0.080 0.000 1.164 32 H CB 0.242 30.019 29.762 0.025 0.000 1.437 32 H HN 0.100 nan 8.280 nan 0.000 0.550 33 T N 2.038 116.667 114.554 0.125 0.000 2.799 33 T HA 0.306 4.656 4.350 0.000 0.000 0.296 33 T C 0.410 175.161 174.700 0.085 0.000 0.947 33 T CA -0.020 62.124 62.100 0.074 0.000 1.141 33 T CB 0.732 69.598 68.868 -0.004 0.000 0.891 33 T HN 0.305 nan 8.240 nan 0.000 0.533 34 R N 1.179 121.720 120.500 0.068 0.000 2.836 34 R HA 0.662 5.002 4.340 0.000 0.000 0.269 34 R C 0.930 177.257 176.300 0.046 0.000 1.010 34 R CA -0.473 55.660 56.100 0.054 0.000 0.930 34 R CB 1.754 32.079 30.300 0.042 0.000 1.218 34 R HN 0.830 nan 8.270 nan 0.000 0.473 35 G N 1.248 110.073 108.800 0.042 0.000 2.614 35 G HA2 -0.351 3.610 3.960 0.000 0.000 0.303 35 G HA3 -0.351 3.610 3.960 0.000 0.000 0.303 35 G C 0.524 175.446 174.900 0.038 0.000 1.270 35 G CA 0.511 45.633 45.100 0.036 0.000 0.988 35 G HN 0.625 nan 8.290 nan 0.000 0.551 36 E N 0.696 120.915 120.200 0.032 0.000 2.268 36 E HA 0.055 4.406 4.350 0.000 0.000 0.195 36 E C 2.802 179.428 176.600 0.043 0.000 0.995 36 E CA 1.405 57.825 56.400 0.034 0.000 0.836 36 E CB -0.674 29.043 29.700 0.028 0.000 0.763 36 E HN 0.884 nan 8.360 nan 0.000 0.491 37 A N 1.292 124.138 122.820 0.043 0.000 2.125 37 A HA -0.170 4.150 4.320 0.000 0.000 0.219 37 A C 2.093 179.714 177.584 0.061 0.000 1.156 37 A CA 0.945 53.012 52.037 0.049 0.000 0.671 37 A CB -0.405 18.619 19.000 0.041 0.000 0.794 37 A HN 0.108 nan 8.150 nan 0.000 0.459 38 R N -0.449 120.087 120.500 0.060 0.000 2.148 38 R HA 0.013 4.353 4.340 0.000 0.000 0.227 38 R C 1.640 177.999 176.300 0.097 0.000 1.103 38 R CA 1.123 57.264 56.100 0.067 0.000 0.983 38 R CB -0.456 29.882 30.300 0.063 0.000 0.874 38 R HN 0.531 nan 8.270 nan 0.000 0.451 39 L N 0.641 121.917 121.223 0.089 0.000 2.349 39 L HA -0.173 4.167 4.340 0.000 0.000 0.220 39 L C 1.419 178.419 176.870 0.217 0.000 1.130 39 L CA 1.364 56.267 54.840 0.104 0.000 0.791 39 L CB -0.211 41.891 42.059 0.072 0.000 0.918 39 L HN 0.131 nan 8.230 nan 0.000 0.444 40 K N -0.704 119.825 120.400 0.215 0.000 2.414 40 K HA 0.107 4.428 4.320 0.000 0.000 0.204 40 K C 1.607 178.303 176.600 0.160 0.000 1.026 40 K CA -0.219 56.203 56.287 0.224 0.000 1.108 40 K CB 0.515 33.071 32.500 0.093 0.000 0.855 40 K HN 0.084 nan 8.250 nan 0.000 0.517 41 R N 1.390 122.031 120.500 0.235 0.000 2.152 41 R HA -0.130 4.210 4.340 0.000 0.000 0.232 41 R C 2.176 178.685 176.300 0.348 0.000 1.117 41 R CA 1.440 57.660 56.100 0.200 0.000 0.981 41 R CB -0.090 30.274 30.300 0.106 0.000 0.870 41 R HN 0.399 nan 8.270 nan 0.000 0.451 42 H N -0.242 118.946 119.070 0.197 0.000 2.518 42 H HA -0.093 4.463 4.556 0.000 0.000 0.289 42 H C 1.589 177.079 175.328 0.271 0.000 1.051 42 H CA 0.819 56.977 56.048 0.182 0.000 1.280 42 H CB -0.400 29.368 29.762 0.010 0.000 1.380 42 H HN 0.292 nan 8.280 nan 0.000 0.566 43 L N 0.616 121.713 121.223 -0.211 0.000 2.552 43 L HA 0.011 4.352 4.340 0.000 0.000 0.227 43 L C 2.098 179.005 176.870 0.061 0.000 1.146 43 L CA 0.216 54.964 54.840 -0.153 0.000 0.858 43 L CB -0.112 41.814 42.059 -0.222 0.000 0.969 43 L HN 0.210 nan 8.230 nan 0.000 0.451 44 L N -1.339 119.991 121.223 0.178 0.000 2.554 44 L HA 0.062 4.403 4.340 0.000 0.000 0.226 44 L C 0.368 177.247 176.870 0.015 0.000 1.137 44 L CA 0.146 55.046 54.840 0.100 0.000 0.863 44 L CB -0.117 41.991 42.059 0.081 0.000 0.985 44 L HN 0.051 nan 8.230 nan 0.000 0.451 45 F N -0.247 119.727 119.950 0.040 0.000 2.440 45 F HA 0.245 4.772 4.527 0.000 0.000 0.328 45 F C 1.369 177.176 175.800 0.013 0.000 1.070 45 F CA -1.000 57.009 58.000 0.016 0.000 1.011 45 F CB 1.070 40.095 39.000 0.042 0.000 1.226 45 F HN -0.148 nan 8.300 nan 0.000 0.491 46 T N -1.970 112.698 114.554 0.189 0.000 2.795 46 T HA 0.027 4.377 4.350 0.000 0.000 0.314 46 T C 1.022 175.798 174.700 0.127 0.000 1.069 46 T CA -0.318 61.855 62.100 0.120 0.000 1.071 46 T CB 0.873 69.783 68.868 0.070 0.000 0.988 46 T HN 0.757 nan 8.240 nan 0.000 0.543 47 E N 0.877 121.126 120.200 0.082 0.000 2.085 47 E HA -0.203 4.147 4.350 0.000 0.000 0.194 47 E C 1.396 178.029 176.600 0.056 0.000 0.994 47 E CA 1.864 58.304 56.400 0.067 0.000 0.801 47 E CB -0.354 29.375 29.700 0.047 0.000 0.743 47 E HN 0.852 nan 8.360 nan 0.000 0.453 48 D N -0.453 119.977 120.400 0.051 0.000 2.358 48 D HA 0.115 4.755 4.640 0.000 0.000 0.224 48 D C 0.600 176.929 176.300 0.048 0.000 1.123 48 D CA 0.169 54.191 54.000 0.036 0.000 0.833 48 D CB -0.505 40.311 40.800 0.026 0.000 0.946 48 D HN 0.180 nan 8.370 nan 0.000 0.505 49 G N 0.029 108.885 108.800 0.093 0.000 2.491 49 G HA2 0.365 4.325 3.960 0.000 0.000 0.238 49 G HA3 0.365 4.325 3.960 0.000 0.000 0.238 49 G C -0.297 174.653 174.900 0.084 0.000 1.277 49 G CA -0.220 44.983 45.100 0.171 0.000 0.851 49 G HN 0.134 nan 8.290 nan 0.000 0.573 50 V N 1.240 121.221 119.914 0.112 0.000 2.680 50 V HA 0.874 4.994 4.120 0.000 0.000 0.309 50 V C 0.708 176.862 176.094 0.100 0.000 1.052 50 V CA 0.059 62.391 62.300 0.053 0.000 0.908 50 V CB 1.805 33.675 31.823 0.078 0.000 1.001 50 V HN 1.152 nan 8.190 nan 0.000 0.431 51 G N 1.155 109.972 108.800 0.029 0.000 2.672 51 G HA2 0.888 4.848 3.960 0.000 0.000 0.292 51 G HA3 0.888 4.848 3.960 0.000 0.000 0.292 51 G C -0.399 174.578 174.900 0.128 0.000 1.375 51 G CA -0.121 45.019 45.100 0.067 0.000 0.890 51 G HN 1.404 nan 8.290 nan 0.000 0.476 52 G N -1.401 107.503 108.800 0.174 0.000 2.340 52 G HA2 0.469 4.430 3.960 0.000 0.000 0.282 52 G HA3 0.469 4.430 3.960 0.000 0.000 0.282 52 G C -1.963 173.109 174.900 0.287 0.000 1.312 52 G CA -0.368 44.837 45.100 0.175 0.000 0.942 52 G HN 1.476 nan 8.290 nan 0.000 0.495 53 L N 0.750 122.087 121.223 0.190 0.000 2.264 53 L HA 0.676 5.016 4.340 0.000 0.000 0.289 53 L C 0.447 177.390 176.870 0.123 0.000 1.044 53 L CA -0.748 54.182 54.840 0.150 0.000 0.807 53 L CB 0.730 42.852 42.059 0.105 0.000 1.192 53 L HN 0.692 nan 8.230 nan 0.000 0.425 54 W N 3.415 124.498 121.300 -0.361 0.000 3.220 54 W HA 0.135 4.796 4.660 0.000 0.000 0.328 54 W C -0.042 176.379 176.519 -0.165 0.000 1.205 54 W CA 0.096 57.234 57.345 -0.344 0.000 1.773 54 W CB 0.577 29.625 29.460 -0.687 0.000 1.086 54 W HN 0.582 nan 8.180 nan 0.000 0.622 55 T N -0.723 113.859 114.554 0.047 0.000 2.977 55 T HA 0.360 4.711 4.350 0.000 0.000 0.346 55 T C -0.058 174.668 174.700 0.043 0.000 1.140 55 T CA -0.336 61.817 62.100 0.088 0.000 1.040 55 T CB 1.258 70.207 68.868 0.136 0.000 1.046 55 T HN -0.101 nan 8.240 nan 0.000 0.494 56 T N -0.973 113.596 114.554 0.024 0.000 2.926 56 T HA 0.470 4.821 4.350 0.000 0.000 0.289 56 T C 0.788 175.521 174.700 0.056 0.000 1.054 56 T CA -0.487 61.631 62.100 0.029 0.000 1.015 56 T CB 1.727 70.597 68.868 0.004 0.000 1.167 56 T HN 0.372 nan 8.240 nan 0.000 0.526 57 D N 0.452 120.917 120.400 0.108 0.000 2.264 57 D HA -0.133 4.507 4.640 0.000 0.000 0.208 57 D C 1.965 178.338 176.300 0.122 0.000 0.966 57 D CA 1.246 55.361 54.000 0.190 0.000 0.864 57 D CB -0.315 40.715 40.800 0.383 0.000 0.933 57 D HN 0.530 nan 8.370 nan 0.000 0.499 58 S N -1.170 114.574 115.700 0.072 0.000 2.481 58 S HA 0.170 4.641 4.470 0.000 0.000 0.231 58 S C 2.126 176.738 174.600 0.019 0.000 0.996 58 S CA 0.438 58.659 58.200 0.035 0.000 0.942 58 S CB -0.665 62.538 63.200 0.004 0.000 0.768 58 S HN 0.676 nan 8.310 nan 0.000 0.520 59 G N 0.145 108.957 108.800 0.021 0.000 2.184 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 59 G C -0.025 174.855 174.900 -0.033 0.000 0.975 59 G CA 0.444 45.551 45.100 0.011 0.000 0.642 59 G HN 0.559 nan 8.290 nan 0.000 0.536 60 Q N 0.372 120.129 119.800 -0.071 0.000 2.235 60 Q HA 0.533 4.873 4.340 0.000 0.000 0.256 60 Q C -2.452 173.407 176.000 -0.236 0.000 0.951 60 Q CA -2.072 53.646 55.803 -0.141 0.000 0.890 60 Q CB 1.573 30.235 28.738 -0.127 0.000 1.279 60 Q HN 0.191 nan 8.270 nan 0.000 0.444 61 P HA 0.196 nan 4.420 nan 0.000 0.271 61 P C -0.322 176.691 177.300 -0.479 0.000 1.216 61 P CA 0.008 62.707 63.100 -0.668 0.000 0.776 61 P CB 0.485 31.311 31.700 -1.457 0.000 0.881 62 I N 1.867 122.216 120.570 -0.368 0.000 2.243 62 I HA 0.265 4.436 4.170 0.000 0.000 0.297 62 I C 0.578 176.512 176.117 -0.305 0.000 1.161 62 I CA -0.268 60.865 61.300 -0.277 0.000 1.298 62 I CB -0.237 37.659 38.000 -0.174 0.000 1.475 62 I HN 0.288 nan 8.210 nan 0.000 0.561 63 A N 7.440 130.053 122.820 -0.346 0.000 2.290 63 A HA 0.762 5.082 4.320 0.000 0.000 0.310 63 A C -0.357 177.129 177.584 -0.163 0.000 1.202 63 A CA -0.384 51.514 52.037 -0.231 0.000 0.837 63 A CB 0.426 19.270 19.000 -0.259 0.000 1.139 63 A HN 0.635 nan 8.150 nan 0.000 0.509 64 I N 2.691 123.184 120.570 -0.128 0.000 2.382 64 I HA 0.330 4.500 4.170 0.000 0.000 0.285 64 I C 0.285 176.333 176.117 -0.114 0.000 1.007 64 I CA -0.068 61.132 61.300 -0.168 0.000 1.142 64 I CB 1.395 39.234 38.000 -0.269 0.000 1.289 64 I HN 0.592 nan 8.210 nan 0.000 0.453 65 R N 5.011 125.458 120.500 -0.089 0.000 2.215 65 R HA 0.697 5.037 4.340 0.000 0.000 0.336 65 R C -0.122 176.144 176.300 -0.057 0.000 0.996 65 R CA -0.537 55.530 56.100 -0.055 0.000 0.847 65 R CB 1.560 31.839 30.300 -0.035 0.000 1.127 65 R HN 0.920 nan 8.270 nan 0.000 0.465 66 G N 1.763 110.530 108.800 -0.056 0.000 2.742 66 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 66 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 66 G C 0.209 175.078 174.900 -0.051 0.000 1.220 66 G CA -0.652 44.428 45.100 -0.033 0.000 0.783 66 G HN 0.663 nan 8.290 nan 0.000 0.646 67 R N 0.211 120.713 120.500 0.004 0.000 2.113 67 R HA -0.154 4.186 4.340 0.000 0.000 0.244 67 R C 2.264 178.614 176.300 0.084 0.000 1.142 67 R CA 2.247 58.383 56.100 0.059 0.000 0.953 67 R CB -0.134 30.241 30.300 0.126 0.000 0.860 67 R HN 0.638 nan 8.270 nan 0.000 0.438 68 E N 0.298 120.530 120.200 0.053 0.000 2.106 68 E HA -0.140 4.210 4.350 0.000 0.000 0.192 68 E C 1.917 178.481 176.600 -0.059 0.000 0.984 68 E CA 0.873 57.282 56.400 0.015 0.000 0.806 68 E CB -0.013 29.700 29.700 0.022 0.000 0.750 68 E HN 0.209 nan 8.360 nan 0.000 0.458 69 K N 0.678 121.043 120.400 -0.057 0.000 2.097 69 K HA -0.031 4.290 4.320 0.000 0.000 0.205 69 K C 2.385 178.929 176.600 -0.092 0.000 1.050 69 K CA 0.423 56.667 56.287 -0.073 0.000 0.938 69 K CB -0.480 31.975 32.500 -0.076 0.000 0.718 69 K HN 0.185 nan 8.250 nan 0.000 0.442 70 L N 0.127 121.271 121.223 -0.131 0.000 2.042 70 L HA -0.156 4.184 4.340 0.000 0.000 0.210 70 L C 2.477 179.256 176.870 -0.151 0.000 1.076 70 L CA 1.551 56.296 54.840 -0.158 0.000 0.749 70 L CB -0.888 40.980 42.059 -0.318 0.000 0.893 70 L HN 0.286 nan 8.230 nan 0.000 0.432 71 G N -0.523 108.064 108.800 -0.355 0.000 2.442 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 71 G C 1.392 176.135 174.900 -0.261 0.000 1.141 71 G CA 0.662 45.350 45.100 -0.687 0.000 0.763 71 G HN 0.439 nan 8.290 nan 0.000 0.554 72 E N -0.435 119.682 120.200 -0.138 0.000 2.077 72 E HA -0.156 4.194 4.350 0.000 0.000 0.193 72 E C 2.152 178.778 176.600 0.042 0.000 0.989 72 E CA 1.063 57.438 56.400 -0.042 0.000 0.800 72 E CB -0.232 29.450 29.700 -0.029 0.000 0.746 72 E HN 0.641 nan 8.360 nan 0.000 0.452 73 H N 0.678 119.730 119.070 -0.030 0.000 2.387 73 H HA -0.023 4.533 4.556 0.000 0.000 0.299 73 H C 1.918 177.345 175.328 0.165 0.000 1.090 73 H CA 1.523 57.607 56.048 0.061 0.000 1.332 73 H CB -0.104 29.663 29.762 0.009 0.000 1.386 73 H HN 0.165 nan 8.280 nan 0.000 0.516 74 A N -0.063 122.821 122.820 0.107 0.000 1.948 74 A HA -0.185 4.135 4.320 0.000 0.000 0.220 74 A C 2.646 180.247 177.584 0.028 0.000 1.177 74 A CA 1.889 53.967 52.037 0.068 0.000 0.636 74 A CB -1.039 17.985 19.000 0.041 0.000 0.815 74 A HN 0.346 nan 8.150 nan 0.000 0.449 75 V N -2.255 117.673 119.914 0.023 0.000 2.295 75 V HA -0.260 3.861 4.120 0.000 0.000 0.246 75 V C 2.168 178.268 176.094 0.009 0.000 1.049 75 V CA 1.925 64.234 62.300 0.015 0.000 1.024 75 V CB -0.959 30.874 31.823 0.018 0.000 0.648 75 V HN 0.889 nan 8.190 nan 0.000 0.447 76 W N 0.611 121.814 121.300 -0.162 0.000 2.358 76 W HA -0.223 4.437 4.660 0.000 0.000 0.303 76 W C 2.907 179.300 176.519 -0.209 0.000 1.208 76 W CA 1.924 59.145 57.345 -0.206 0.000 1.274 76 W CB -0.317 28.987 29.460 -0.260 0.000 1.138 76 W HN 0.174 nan 8.180 nan 0.000 0.515 77 S N 0.242 115.891 115.700 -0.084 0.000 2.359 77 S HA -0.243 4.228 4.470 0.000 0.000 0.224 77 S C 1.898 176.437 174.600 -0.101 0.000 1.035 77 S CA 1.697 59.850 58.200 -0.079 0.000 1.018 77 S CB -0.844 62.404 63.200 0.081 0.000 0.876 77 S HN 0.267 nan 8.310 nan 0.000 0.448 78 L N 2.289 123.470 121.223 -0.069 0.000 2.083 78 L HA -0.099 4.241 4.340 0.000 0.000 0.209 78 L C 2.532 179.334 176.870 -0.112 0.000 1.083 78 L CA 2.293 57.106 54.840 -0.044 0.000 0.752 78 L CB -1.064 40.984 42.059 -0.017 0.000 0.899 78 L HN 0.626 nan 8.230 nan 0.000 0.433 79 Q N -2.694 116.981 119.800 -0.208 0.000 2.123 79 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 79 Q C 2.214 178.000 176.000 -0.357 0.000 0.966 79 Q CA 1.854 57.512 55.803 -0.243 0.000 0.845 79 Q CB -0.869 27.734 28.738 -0.226 0.000 0.907 79 Q HN 0.460 nan 8.270 nan 0.000 0.439 80 C N -0.151 118.770 119.300 -0.632 0.000 2.485 80 C HA 0.188 4.648 4.460 0.000 0.000 0.277 80 C C 0.346 174.833 174.990 -0.838 0.000 1.376 80 C CA -0.217 58.306 59.018 -0.825 0.000 1.759 80 C CB -0.513 26.387 27.740 -1.401 0.000 1.970 80 C HN 0.412 nan 8.230 nan 0.000 0.509 81 F N 1.281 121.111 119.950 -0.199 0.000 2.449 81 F HA 0.305 4.833 4.527 0.000 0.000 0.329 81 F C -1.471 174.326 175.800 -0.005 0.000 1.245 81 F CA -1.890 56.073 58.000 -0.062 0.000 1.193 81 F CB 0.200 39.097 39.000 -0.172 0.000 1.425 81 F HN 0.021 nan 8.300 nan 0.000 0.544 82 P HA -0.156 nan 4.420 nan 0.000 0.218 82 P C 0.445 177.797 177.300 0.087 0.000 1.149 82 P CA 1.555 64.686 63.100 0.052 0.000 0.817 82 P CB 0.200 31.906 31.700 0.010 0.000 0.785 83 D N -3.366 117.110 120.400 0.127 0.000 2.623 83 D HA -0.026 4.614 4.640 0.000 0.000 0.252 83 D C -0.056 176.300 176.300 0.092 0.000 1.294 83 D CA -0.922 53.130 54.000 0.086 0.000 0.824 83 D CB -1.130 39.697 40.800 0.045 0.000 1.070 83 D HN 0.191 nan 8.370 nan 0.000 0.487 84 W N 2.254 123.505 121.300 -0.081 0.000 2.257 84 W HA 0.294 4.954 4.660 0.000 0.000 0.337 84 W C -0.672 175.666 176.519 -0.302 0.000 1.321 84 W CA -0.024 57.188 57.345 -0.221 0.000 1.267 84 W CB 1.059 30.325 29.460 -0.323 0.000 1.187 84 W HN -0.100 nan 8.180 nan 0.000 0.565 85 V N 4.098 123.476 119.914 -0.893 0.000 2.789 85 V HA 0.525 4.645 4.120 0.000 0.000 0.311 85 V C -1.184 174.315 176.094 -0.992 0.000 1.073 85 V CA -1.488 60.388 62.300 -0.706 0.000 0.921 85 V CB 1.067 32.674 31.823 -0.360 0.000 1.009 85 V HN 0.556 nan 8.190 nan 0.000 0.426 86 W N 2.257 123.339 121.300 -0.364 0.000 2.316 86 W HA 0.732 5.393 4.660 0.000 0.000 0.321 86 W C 0.614 177.008 176.519 -0.208 0.000 1.203 86 W CA 0.147 57.326 57.345 -0.276 0.000 1.214 86 W CB 1.839 31.200 29.460 -0.165 0.000 1.169 86 W HN 0.958 nan 8.180 nan 0.000 0.561 87 T N -1.936 112.669 114.554 0.084 0.000 2.841 87 T HA 0.289 4.639 4.350 0.000 0.000 0.296 87 T C -0.385 174.360 174.700 0.074 0.000 1.166 87 T CA -0.883 61.243 62.100 0.044 0.000 1.007 87 T CB 1.619 70.483 68.868 -0.006 0.000 1.253 87 T HN 0.519 nan 8.240 nan 0.000 0.511 88 D N 0.257 120.694 120.400 0.061 0.000 2.689 88 D HA -0.131 4.509 4.640 0.000 0.000 0.237 88 D C -0.452 175.888 176.300 0.067 0.000 1.148 88 D CA 0.483 54.523 54.000 0.067 0.000 0.656 88 D CB -1.094 39.756 40.800 0.083 0.000 1.050 88 D HN 0.637 nan 8.370 nan 0.000 0.426 89 I N 1.064 121.661 120.570 0.046 0.000 2.452 89 I HA -0.017 4.154 4.170 0.000 0.000 0.287 89 I C 0.903 177.018 176.117 -0.003 0.000 1.079 89 I CA 0.477 61.787 61.300 0.016 0.000 1.387 89 I CB 0.563 38.537 38.000 -0.044 0.000 1.404 89 I HN -0.137 nan 8.210 nan 0.000 0.522 90 Q N 7.192 126.982 119.800 -0.016 0.000 2.327 90 Q HA 0.553 4.893 4.340 0.000 0.000 0.270 90 Q C -0.920 174.919 176.000 -0.268 0.000 1.022 90 Q CA -0.550 55.155 55.803 -0.163 0.000 0.773 90 Q CB 2.596 31.213 28.738 -0.201 0.000 1.251 90 Q HN 0.572 nan 8.270 nan 0.000 0.457 91 I N 2.749 123.154 120.570 -0.275 0.000 2.365 91 I HA 0.309 4.479 4.170 0.000 0.000 0.291 91 I C -0.698 175.244 176.117 -0.292 0.000 1.004 91 I CA -0.454 60.765 61.300 -0.135 0.000 1.311 91 I CB 0.548 38.544 38.000 -0.006 0.000 1.401 91 I HN 0.451 nan 8.210 nan 0.000 0.491 92 F N 4.368 124.472 119.950 0.257 0.000 2.402 92 F HA 0.358 4.885 4.527 0.000 0.000 0.355 92 F C 0.601 176.487 175.800 0.143 0.000 1.123 92 F CA -0.735 57.377 58.000 0.186 0.000 1.021 92 F CB 0.928 40.038 39.000 0.182 0.000 1.160 92 F HN 0.442 nan 8.300 nan 0.000 0.451 93 E N 1.240 121.510 120.200 0.117 0.000 2.392 93 E HA 0.356 4.706 4.350 0.000 0.000 0.259 93 E C 0.229 176.738 176.600 -0.152 0.000 1.108 93 E CA -0.227 56.007 56.400 -0.276 0.000 0.916 93 E CB 1.004 30.604 29.700 -0.167 0.000 0.989 93 E HN 0.654 nan 8.360 nan 0.000 0.432 94 T N -2.178 112.215 114.554 -0.269 0.000 2.773 94 T HA 0.043 4.393 4.350 0.000 0.000 0.278 94 T C 0.946 175.585 174.700 -0.102 0.000 1.011 94 T CA -0.827 61.206 62.100 -0.111 0.000 1.014 94 T CB 1.302 70.135 68.868 -0.059 0.000 1.293 94 T HN 0.487 nan 8.240 nan 0.000 0.554 95 Q N 0.339 120.101 119.800 -0.064 0.000 2.364 95 Q HA -0.081 4.260 4.340 0.000 0.000 0.209 95 Q C -0.036 175.956 176.000 -0.013 0.000 0.977 95 Q CA 1.196 56.975 55.803 -0.040 0.000 0.885 95 Q CB -0.599 28.118 28.738 -0.036 0.000 0.941 95 Q HN 0.708 nan 8.270 nan 0.000 0.464 96 D N 1.827 122.234 120.400 0.012 0.000 2.359 96 D HA 0.195 4.835 4.640 0.000 0.000 0.230 96 D C -1.960 174.371 176.300 0.051 0.000 1.118 96 D CA -2.528 51.522 54.000 0.084 0.000 0.844 96 D CB 1.742 42.673 40.800 0.218 0.000 1.059 96 D HN -0.122 nan 8.370 nan 0.000 0.493 97 P HA -0.040 nan 4.420 nan 0.000 0.225 97 P C 0.442 177.817 177.300 0.125 0.000 1.148 97 P CA 0.664 63.776 63.100 0.021 0.000 0.779 97 P CB 0.306 32.028 31.700 0.037 0.000 0.780 98 N N -2.162 116.652 118.700 0.191 0.000 2.276 98 N HA 0.006 4.746 4.740 0.000 0.000 0.212 98 N C -0.578 175.215 175.510 0.472 0.000 1.127 98 N CA 0.264 53.501 53.050 0.310 0.000 0.834 98 N CB 0.146 38.766 38.487 0.221 0.000 1.014 98 N HN 0.196 nan 8.380 nan 0.000 0.491 99 W N 0.760 122.195 121.300 0.226 0.000 3.036 99 W HA 0.373 5.034 4.660 0.001 0.000 0.337 99 W C -1.901 174.646 176.519 0.047 0.000 1.055 99 W CA -1.071 56.382 57.345 0.181 0.000 1.248 99 W CB 0.207 29.711 29.460 0.073 0.000 1.335 99 W HN -0.264 nan 8.180 nan 0.000 0.446 100 F N 3.505 123.749 119.950 0.489 0.000 2.561 100 F HA 0.588 5.115 4.527 0.000 0.000 0.321 100 F C -0.614 175.318 175.800 0.220 0.000 1.065 100 F CA -0.724 57.494 58.000 0.363 0.000 0.934 100 F CB 1.430 40.604 39.000 0.291 0.000 1.215 100 F HN 0.057 nan 8.300 nan 0.000 0.471 101 W N 1.128 122.754 121.300 0.545 0.000 2.761 101 W HA 0.780 5.440 4.660 0.001 0.000 0.340 101 W C -1.412 175.432 176.519 0.542 0.000 1.072 101 W CA -0.859 56.771 57.345 0.475 0.000 1.215 101 W CB 1.804 31.420 29.460 0.259 0.000 1.420 101 W HN 0.119 nan 8.180 nan 0.000 0.519 102 V N 1.839 122.172 119.914 0.699 0.000 2.588 102 V HA 0.325 4.445 4.120 0.000 0.000 0.304 102 V C -0.545 175.850 176.094 0.502 0.000 1.042 102 V CA -1.228 61.383 62.300 0.518 0.000 0.877 102 V CB 1.610 33.636 31.823 0.338 0.000 0.996 102 V HN 0.542 nan 8.190 nan 0.000 0.425 103 E N 3.649 124.125 120.200 0.460 0.000 2.166 103 E HA 0.689 5.039 4.350 0.000 0.000 0.275 103 E C -0.736 175.973 176.600 0.183 0.000 0.941 103 E CA -0.349 56.248 56.400 0.327 0.000 0.784 103 E CB 1.625 31.581 29.700 0.427 0.000 1.115 103 E HN 0.992 nan 8.360 nan 0.000 0.399 104 C N 2.172 121.525 119.300 0.088 0.000 3.314 104 C HA 0.691 5.151 4.460 0.000 0.000 0.344 104 C C -1.194 173.877 174.990 0.136 0.000 1.461 104 C CA -1.100 57.989 59.018 0.119 0.000 1.249 104 C CB 1.274 29.100 27.740 0.144 0.000 1.632 104 C HN 0.729 nan 8.230 nan 0.000 0.452 105 R N 0.619 121.251 120.500 0.220 0.000 2.828 105 R HA 0.823 5.164 4.340 0.000 0.000 0.264 105 R C -0.163 176.327 176.300 0.318 0.000 1.022 105 R CA -0.083 56.197 56.100 0.299 0.000 1.021 105 R CB 1.750 32.147 30.300 0.161 0.000 1.163 105 R HN 1.324 nan 8.270 nan 0.000 0.494 106 G N -0.078 108.885 108.800 0.271 0.000 2.682 106 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 106 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 106 G C -1.463 172.971 174.900 -0.777 0.000 1.391 106 G CA -0.311 44.559 45.100 -0.383 0.000 0.990 106 G HN 0.484 nan 8.290 nan 0.000 0.501 107 E N 0.096 119.458 120.200 -1.396 0.000 2.390 107 E HA 0.707 5.058 4.350 0.000 0.000 0.277 107 E C -0.380 175.702 176.600 -0.864 0.000 0.939 107 E CA -0.645 55.223 56.400 -0.887 0.000 0.769 107 E CB 2.477 31.936 29.700 -0.401 0.000 1.251 107 E HN 1.313 nan 8.360 nan 0.000 0.450 108 G N 0.630 109.329 108.800 -0.169 0.000 2.328 108 G HA2 0.456 4.416 3.960 0.000 0.000 0.299 108 G HA3 0.456 4.416 3.960 0.000 0.000 0.299 108 G C -1.284 173.805 174.900 0.315 0.000 1.435 108 G CA -0.357 44.813 45.100 0.116 0.000 0.865 108 G HN 0.636 nan 8.290 nan 0.000 0.601 109 A N -0.305 122.655 122.820 0.232 0.000 2.462 109 A HA 0.606 4.926 4.320 0.000 0.000 0.243 109 A C 0.189 177.913 177.584 0.233 0.000 1.076 109 A CA 0.161 52.309 52.037 0.186 0.000 0.773 109 A CB 0.346 19.403 19.000 0.095 0.000 1.010 109 A HN 1.524 nan 8.150 nan 0.000 0.493 110 I N 2.500 123.142 120.570 0.120 0.000 2.404 110 I HA 0.538 4.708 4.170 0.000 0.000 0.293 110 I C -1.045 174.975 176.117 -0.161 0.000 0.992 110 I CA -0.618 60.625 61.300 -0.095 0.000 1.149 110 I CB 1.743 39.624 38.000 -0.198 0.000 1.315 110 I HN 0.278 nan 8.210 nan 0.000 0.446 111 V N 8.316 128.101 119.914 -0.215 0.000 2.467 111 V HA 0.332 4.452 4.120 0.000 0.000 0.260 111 V C -0.524 175.596 176.094 0.043 0.000 0.963 111 V CA -0.327 61.926 62.300 -0.079 0.000 0.856 111 V CB 0.240 31.998 31.823 -0.107 0.000 1.087 111 V HN 0.510 nan 8.190 nan 0.000 0.467 112 F N 3.477 123.335 119.950 -0.153 0.000 2.420 112 F HA 0.501 5.028 4.527 0.001 0.000 0.342 112 F C -1.873 173.980 175.800 0.089 0.000 1.113 112 F CA -2.658 55.309 58.000 -0.055 0.000 1.059 112 F CB 2.314 41.328 39.000 0.022 0.000 1.128 112 F HN 0.256 nan 8.300 nan 0.000 0.475 113 P HA 0.150 nan 4.420 nan 0.000 0.267 113 P C 0.477 177.842 177.300 0.108 0.000 1.205 113 P CA 0.710 63.871 63.100 0.102 0.000 0.765 113 P CB 0.703 32.426 31.700 0.038 0.000 0.828 114 G N 1.248 110.035 108.800 -0.022 0.000 2.231 114 G HA2 -0.166 3.794 3.960 0.000 0.000 0.206 114 G HA3 -0.166 3.794 3.960 0.000 0.000 0.206 114 G C -0.501 174.083 174.900 -0.527 0.000 0.996 114 G CA -0.490 44.428 45.100 -0.303 0.000 0.645 114 G HN 0.452 nan 8.290 nan 0.000 0.498 115 Y N 0.741 121.076 120.300 0.058 0.000 2.576 115 Y HA 0.647 5.197 4.550 0.000 0.000 0.346 115 Y C -2.116 173.798 175.900 0.023 0.000 1.018 115 Y CA -2.528 55.597 58.100 0.042 0.000 1.050 115 Y CB 1.143 39.633 38.460 0.051 0.000 1.280 115 Y HN -0.047 nan 8.280 nan 0.000 0.474 116 P HA 0.103 nan 4.420 nan 0.000 0.269 116 P C -0.370 176.981 177.300 0.085 0.000 1.209 116 P CA -0.423 62.734 63.100 0.095 0.000 0.776 116 P CB 0.668 32.413 31.700 0.075 0.000 0.876 117 R N 0.938 121.469 120.500 0.051 0.000 2.585 117 R HA 0.368 4.708 4.340 0.000 0.000 0.275 117 R C 0.406 176.724 176.300 0.029 0.000 1.018 117 R CA 0.704 56.821 56.100 0.029 0.000 1.072 117 R CB -0.169 30.144 30.300 0.021 0.000 0.953 117 R HN 0.769 nan 8.270 nan 0.000 0.419 118 G N 1.614 110.425 108.800 0.020 0.000 2.733 118 G HA2 0.274 4.234 3.960 0.000 0.000 0.288 118 G HA3 0.274 4.234 3.960 0.000 0.000 0.288 118 G C -1.790 173.155 174.900 0.074 0.000 1.373 118 G CA -0.527 44.595 45.100 0.037 0.000 0.895 118 G HN 0.478 nan 8.290 nan 0.000 0.479 119 Q N -0.453 119.407 119.800 0.100 0.000 2.325 119 Q HA 0.550 4.891 4.340 0.000 0.000 0.262 119 Q C -1.881 174.257 176.000 0.230 0.000 0.968 119 Q CA -0.751 55.137 55.803 0.141 0.000 0.877 119 Q CB 1.257 30.051 28.738 0.093 0.000 1.253 119 Q HN 0.499 nan 8.270 nan 0.000 0.448 120 Y N 4.140 124.529 120.300 0.148 0.000 2.335 120 Y HA 0.603 5.154 4.550 0.000 0.000 0.338 120 Y C -1.126 174.913 175.900 0.231 0.000 0.977 120 Y CA -0.936 57.290 58.100 0.210 0.000 1.114 120 Y CB 0.947 39.597 38.460 0.317 0.000 1.182 120 Y HN 0.677 nan 8.280 nan 0.000 0.463 121 R N 4.772 125.296 120.500 0.040 0.000 2.750 121 R HA 0.536 4.877 4.340 0.000 0.000 0.281 121 R C -1.239 174.967 176.300 -0.156 0.000 0.972 121 R CA -1.055 54.971 56.100 -0.124 0.000 0.912 121 R CB 2.391 32.679 30.300 -0.019 0.000 1.187 121 R HN 0.831 nan 8.270 nan 0.000 0.464 122 N N -0.745 117.905 118.700 -0.083 0.000 2.927 122 N HA 0.123 4.863 4.740 0.000 0.000 0.248 122 N C -1.859 173.667 175.510 0.026 0.000 1.443 122 N CA -0.679 52.314 53.050 -0.095 0.000 0.870 122 N CB 1.893 40.160 38.487 -0.367 0.000 1.444 122 N HN 0.482 nan 8.380 nan 0.000 0.519 123 H N 1.564 120.515 119.070 -0.198 0.000 2.476 123 H HA 0.413 4.970 4.556 0.001 0.000 0.328 123 H C -1.437 173.760 175.328 -0.219 0.000 1.073 123 H CA 0.061 56.090 56.048 -0.031 0.000 1.229 123 H CB 0.417 30.187 29.762 0.012 0.000 1.432 123 H HN 0.366 nan 8.280 nan 0.000 0.477 124 F N 4.252 124.119 119.950 -0.138 0.000 2.532 124 F HA 0.401 4.928 4.527 0.001 0.000 0.321 124 F C -0.375 175.411 175.800 -0.023 0.000 1.089 124 F CA -0.837 57.174 58.000 0.019 0.000 0.926 124 F CB 1.773 40.860 39.000 0.145 0.000 1.168 124 F HN 0.290 nan 8.300 nan 0.000 0.459 125 L N 3.596 125.001 121.223 0.303 0.000 2.341 125 L HA 0.514 4.854 4.340 0.000 0.000 0.278 125 L C -0.677 176.399 176.870 0.342 0.000 1.005 125 L CA -0.671 54.395 54.840 0.376 0.000 0.818 125 L CB 1.526 43.812 42.059 0.379 0.000 1.259 125 L HN 0.572 nan 8.230 nan 0.000 0.418 126 H N 1.272 120.543 119.070 0.335 0.000 2.495 126 H HA 0.329 4.885 4.556 0.001 0.000 0.348 126 H C -0.818 174.456 175.328 -0.090 0.000 1.113 126 H CA -0.436 55.632 56.048 0.033 0.000 1.195 126 H CB 2.620 32.261 29.762 -0.202 0.000 1.521 126 H HN 0.491 nan 8.280 nan 0.000 0.509 127 S N 3.055 118.528 115.700 -0.379 0.000 2.475 127 S HA 0.516 4.987 4.470 0.000 0.000 0.298 127 S C -1.142 172.955 174.600 -0.839 0.000 1.119 127 S CA -0.572 57.125 58.200 -0.837 0.000 1.085 127 S CB 0.059 62.660 63.200 -0.997 0.000 1.028 127 S HN 0.390 nan 8.310 nan 0.000 0.489 128 F N 3.848 123.566 119.950 -0.387 0.000 2.496 128 F HA 0.504 5.032 4.527 0.000 0.000 0.341 128 F C 0.516 176.075 175.800 -0.402 0.000 1.134 128 F CA -0.726 57.018 58.000 -0.428 0.000 0.968 128 F CB 1.692 40.517 39.000 -0.292 0.000 1.205 128 F HN 0.401 nan 8.300 nan 0.000 0.436 129 R N 3.147 123.337 120.500 -0.516 0.000 2.460 129 R HA 0.645 4.985 4.340 0.000 0.000 0.303 129 R C -1.409 174.627 176.300 -0.441 0.000 0.968 129 R CA -0.743 55.070 56.100 -0.479 0.000 0.889 129 R CB 1.723 31.561 30.300 -0.769 0.000 1.123 129 R HN 0.418 nan 8.270 nan 0.000 0.455 130 F N 0.632 120.512 119.950 -0.117 0.000 2.507 130 F HA 0.400 4.927 4.527 0.000 0.000 0.327 130 F C 0.346 176.116 175.800 -0.051 0.000 1.068 130 F CA -0.545 57.416 58.000 -0.064 0.000 0.965 130 F CB 2.020 41.023 39.000 0.004 0.000 1.192 130 F HN 0.414 nan 8.300 nan 0.000 0.476 131 E N 1.869 122.157 120.200 0.146 0.000 2.321 131 E HA 0.172 4.522 4.350 0.000 0.000 0.281 131 E C -1.151 175.498 176.600 0.082 0.000 0.910 131 E CA -0.739 55.712 56.400 0.085 0.000 0.770 131 E CB 1.132 30.848 29.700 0.026 0.000 1.225 131 E HN 0.830 nan 8.360 nan 0.000 0.417 132 N N 3.109 121.841 118.700 0.053 0.000 2.718 132 N HA -0.312 4.428 4.740 0.000 0.000 0.268 132 N C 0.737 176.259 175.510 0.020 0.000 0.965 132 N CA 0.706 53.766 53.050 0.016 0.000 0.817 132 N CB -1.459 37.031 38.487 0.005 0.000 0.914 132 N HN 0.966 nan 8.380 nan 0.000 0.558 133 G N -1.313 107.519 108.800 0.055 0.000 2.168 133 G HA2 -0.315 3.646 3.960 0.000 0.000 0.263 133 G HA3 -0.315 3.646 3.960 0.000 0.000 0.263 133 G C -0.033 175.070 174.900 0.339 0.000 0.977 133 G CA 0.765 45.916 45.100 0.085 0.000 0.659 133 G HN 0.517 nan 8.290 nan 0.000 0.533 134 L N -0.444 120.944 121.223 0.274 0.000 2.301 134 L HA 0.644 4.985 4.340 0.000 0.000 0.264 134 L C 0.652 177.487 176.870 -0.058 0.000 1.016 134 L CA -1.509 53.428 54.840 0.161 0.000 0.821 134 L CB 1.802 43.911 42.059 0.082 0.000 1.346 134 L HN -0.018 nan 8.230 nan 0.000 0.429 135 I N 1.678 122.003 120.570 -0.408 0.000 2.436 135 I HA 0.016 4.186 4.170 0.000 0.000 0.289 135 I C 0.781 176.656 176.117 -0.404 0.000 1.083 135 I CA 0.130 60.924 61.300 -0.843 0.000 1.372 135 I CB 0.920 38.130 38.000 -1.317 0.000 1.408 135 I HN 0.545 nan 8.210 nan 0.000 0.516 136 K N 5.288 125.491 120.400 -0.328 0.000 2.242 136 K HA 0.150 4.470 4.320 0.000 0.000 0.200 136 K C 0.227 176.766 176.600 -0.101 0.000 1.050 136 K CA 1.034 57.244 56.287 -0.128 0.000 0.981 136 K CB 0.364 32.788 32.500 -0.127 0.000 0.795 136 K HN 0.624 nan 8.250 nan 0.000 0.477 137 E N 0.632 120.684 120.200 -0.245 0.000 2.313 137 E HA 0.095 4.446 4.350 0.000 0.000 0.280 137 E C -1.743 174.610 176.600 -0.412 0.000 0.898 137 E CA -0.527 55.724 56.400 -0.249 0.000 0.803 137 E CB 0.876 30.384 29.700 -0.319 0.000 1.286 137 E HN 0.064 nan 8.360 nan 0.000 0.401 138 Q N 4.467 124.078 119.800 -0.316 0.000 2.312 138 Q HA 0.476 4.816 4.340 0.000 0.000 0.263 138 Q C -1.338 174.319 176.000 -0.571 0.000 0.995 138 Q CA -0.459 54.995 55.803 -0.581 0.000 0.853 138 Q CB 1.448 29.932 28.738 -0.423 0.000 1.300 138 Q HN 0.636 nan 8.270 nan 0.000 0.448 139 R N 2.253 122.317 120.500 -0.728 0.000 2.621 139 R HA 0.377 4.717 4.340 0.000 0.000 0.284 139 R C -1.106 174.852 176.300 -0.569 0.000 0.998 139 R CA -0.647 54.948 56.100 -0.842 0.000 0.895 139 R CB 2.239 31.721 30.300 -1.364 0.000 1.195 139 R HN 0.599 nan 8.270 nan 0.000 0.450 140 E N 3.114 123.020 120.200 -0.489 0.000 2.187 140 E HA 0.378 4.729 4.350 0.000 0.000 0.268 140 E C -1.408 174.925 176.600 -0.446 0.000 0.896 140 E CA -0.602 55.565 56.400 -0.389 0.000 0.766 140 E CB 0.955 30.566 29.700 -0.149 0.000 1.142 140 E HN 0.332 nan 8.360 nan 0.000 0.408 141 F N 5.104 125.087 119.950 0.055 0.000 2.460 141 F HA 0.404 4.932 4.527 0.000 0.000 0.341 141 F C -0.066 175.770 175.800 0.059 0.000 1.130 141 F CA -0.815 57.255 58.000 0.116 0.000 0.962 141 F CB 1.239 40.326 39.000 0.146 0.000 1.171 141 F HN 0.449 nan 8.300 nan 0.000 0.436 142 M N 0.660 120.338 119.600 0.129 0.000 2.907 142 M HA 0.557 5.038 4.480 0.000 0.000 0.282 142 M C -1.297 174.991 176.300 -0.019 0.000 1.259 142 M CA -0.947 54.296 55.300 -0.095 0.000 0.753 142 M CB 0.812 33.131 32.600 -0.468 0.000 1.744 142 M HN 0.182 nan 8.290 nan 0.000 0.434 143 N N 0.617 119.272 118.700 -0.074 0.000 2.500 143 N HA 0.459 5.199 4.740 0.000 0.000 0.236 143 N C -2.300 173.142 175.510 -0.113 0.000 1.022 143 N CA -2.052 50.964 53.050 -0.056 0.000 0.935 143 N CB 0.802 39.265 38.487 -0.041 0.000 1.147 143 N HN 0.400 nan 8.380 nan 0.000 0.512 144 P HA -0.058 nan 4.420 nan 0.000 0.223 144 P C 0.944 177.779 177.300 -0.775 0.000 1.144 144 P CA 0.780 63.636 63.100 -0.405 0.000 0.783 144 P CB 0.268 31.720 31.700 -0.414 0.000 0.771 145 C N -0.606 118.404 119.300 -0.483 0.000 2.425 145 C HA -0.071 4.389 4.460 0.000 0.000 0.277 145 C C 2.483 177.403 174.990 -0.116 0.000 1.280 145 C CA 0.775 59.615 59.018 -0.296 0.000 1.744 145 C CB -1.382 26.347 27.740 -0.018 0.000 1.989 145 C HN 0.288 nan 8.230 nan 0.000 0.491 146 E N 0.361 120.527 120.200 -0.057 0.000 2.208 146 E HA -0.176 4.174 4.350 0.000 0.000 0.193 146 E C 2.055 178.747 176.600 0.154 0.000 0.988 146 E CA 0.712 57.164 56.400 0.088 0.000 0.828 146 E CB -0.484 29.290 29.700 0.125 0.000 0.763 146 E HN 0.727 nan 8.360 nan 0.000 0.478 147 Q N -0.430 119.374 119.800 0.008 0.000 2.083 147 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 147 Q C 1.803 177.709 176.000 -0.157 0.000 0.969 147 Q CA 0.833 56.475 55.803 -0.268 0.000 0.838 147 Q CB -0.018 28.473 28.738 -0.411 0.000 0.900 147 Q HN 0.106 nan 8.270 nan 0.000 0.436 148 F N 0.937 120.832 119.950 -0.092 0.000 2.043 148 F HA -0.231 4.296 4.527 0.000 0.000 0.297 148 F C 2.398 178.161 175.800 -0.062 0.000 1.121 148 F CA 1.498 59.447 58.000 -0.084 0.000 1.199 148 F CB -1.008 37.980 39.000 -0.021 0.000 0.968 148 F HN 0.089 nan 8.300 nan 0.000 0.478 149 R N 0.303 120.916 120.500 0.188 0.000 2.119 149 R HA -0.205 4.136 4.340 0.000 0.000 0.246 149 R C 2.389 178.736 176.300 0.078 0.000 1.146 149 R CA 2.020 58.194 56.100 0.123 0.000 0.962 149 R CB -0.820 29.549 30.300 0.116 0.000 0.863 149 R HN 0.447 nan 8.270 nan 0.000 0.442 150 S N 0.294 116.025 115.700 0.051 0.000 2.447 150 S HA -0.037 4.433 4.470 0.000 0.000 0.233 150 S C 1.781 176.346 174.600 -0.058 0.000 1.006 150 S CA 0.791 59.005 58.200 0.023 0.000 0.957 150 S CB -0.069 63.154 63.200 0.037 0.000 0.773 150 S HN 0.263 nan 8.310 nan 0.000 0.507 151 L N 0.577 121.731 121.223 -0.115 0.000 2.607 151 L HA 0.376 4.716 4.340 0.000 0.000 0.228 151 L C 1.807 178.693 176.870 0.027 0.000 1.123 151 L CA 0.360 55.099 54.840 -0.167 0.000 0.890 151 L CB -0.203 41.568 42.059 -0.480 0.000 1.103 151 L HN 0.582 nan 8.230 nan 0.000 0.468 152 G N 0.943 109.774 108.800 0.052 0.000 2.157 152 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 152 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 152 G C 0.187 175.139 174.900 0.087 0.000 0.979 152 G CA -0.278 44.874 45.100 0.086 0.000 0.650 152 G HN 0.256 nan 8.290 nan 0.000 0.529 153 I N 1.464 122.079 120.570 0.074 0.000 2.371 153 I HA 0.233 4.404 4.170 0.000 0.000 0.290 153 I C 0.940 177.062 176.117 0.007 0.000 1.028 153 I CA -0.511 60.804 61.300 0.025 0.000 1.345 153 I CB 1.072 39.036 38.000 -0.059 0.000 1.407 153 I HN 0.072 nan 8.210 nan 0.000 0.501 154 E N 5.067 125.256 120.200 -0.018 0.000 2.414 154 E HA 0.079 4.430 4.350 0.000 0.000 0.263 154 E C -0.915 175.676 176.600 -0.014 0.000 1.000 154 E CA -0.148 56.251 56.400 -0.001 0.000 0.914 154 E CB 1.093 30.789 29.700 -0.006 0.000 0.948 154 E HN 0.290 nan 8.360 nan 0.000 0.444 155 V N 6.787 126.741 119.914 0.066 0.000 2.461 155 V HA 0.154 4.274 4.120 0.000 0.000 0.275 155 V C -1.930 174.211 176.094 0.079 0.000 1.047 155 V CA -1.527 60.853 62.300 0.134 0.000 0.955 155 V CB 0.869 32.810 31.823 0.196 0.000 0.988 155 V HN 0.669 nan 8.190 nan 0.000 0.471 156 P HA 0.163 nan 4.420 nan 0.000 0.265 156 P C -0.484 176.855 177.300 0.066 0.000 1.193 156 P CA -0.017 63.117 63.100 0.055 0.000 0.765 156 P CB 0.504 32.239 31.700 0.058 0.000 0.823 157 E N 1.948 122.176 120.200 0.046 0.000 2.183 157 E HA 0.389 4.739 4.350 0.000 0.000 0.271 157 E C -1.342 175.279 176.600 0.035 0.000 0.919 157 E CA -0.913 55.513 56.400 0.042 0.000 0.781 157 E CB 1.056 30.777 29.700 0.035 0.000 1.140 157 E HN 0.064 nan 8.360 nan 0.000 0.402 158 V N 5.141 125.075 119.914 0.034 0.000 2.383 158 V HA 0.316 4.437 4.120 0.000 0.000 0.275 158 V C 0.227 176.334 176.094 0.021 0.000 1.036 158 V CA -0.623 61.693 62.300 0.027 0.000 0.889 158 V CB 1.036 32.875 31.823 0.027 0.000 0.985 158 V HN 0.709 nan 8.190 nan 0.000 0.459 159 R N 4.402 124.913 120.500 0.018 0.000 2.442 159 R HA 0.416 4.756 4.340 0.000 0.000 0.291 159 R C -0.048 176.259 176.300 0.012 0.000 1.069 159 R CA -0.163 55.946 56.100 0.014 0.000 1.022 159 R CB 0.728 31.035 30.300 0.013 0.000 0.976 159 R HN 0.543 nan 8.270 nan 0.000 0.443 160 R N 2.334 122.840 120.500 0.010 0.000 2.587 160 R HA 0.130 4.470 4.340 0.000 0.000 0.283 160 R C -1.093 175.211 176.300 0.006 0.000 1.472 160 R CA -0.562 55.543 56.100 0.008 0.000 1.578 160 R CB 0.642 30.946 30.300 0.007 0.000 1.130 160 R HN 0.576 nan 8.270 nan 0.000 0.602 161 D N 0.066 120.470 120.400 0.006 0.000 2.382 161 D HA 0.203 4.843 4.640 0.000 0.000 0.245 161 D C 1.460 177.762 176.300 0.004 0.000 1.120 161 D CA 0.916 54.919 54.000 0.005 0.000 0.890 161 D CB 1.265 42.068 40.800 0.005 0.000 1.201 161 D HN 0.596 nan 8.370 nan 0.000 0.433 162 G N 1.086 109.888 108.800 0.003 0.000 2.212 162 G HA2 -0.303 3.658 3.960 0.000 0.000 0.266 162 G HA3 -0.303 3.658 3.960 0.000 0.000 0.266 162 G C 0.371 175.271 174.900 0.001 0.000 0.978 162 G CA 0.250 45.351 45.100 0.002 0.000 0.632 162 G HN 0.532 nan 8.290 nan 0.000 0.537 163 L N 2.901 124.124 121.223 0.001 0.000 2.615 163 L HA 0.487 4.827 4.340 0.000 0.000 0.271 163 L C -1.162 175.708 176.870 -0.001 0.000 1.183 163 L CA -1.114 53.725 54.840 -0.000 0.000 0.933 163 L CB -0.212 41.847 42.059 0.000 0.000 1.199 163 L HN 0.071 nan 8.230 nan 0.000 0.487 164 P HA 0.137 nan 4.420 nan 0.000 0.264 164 P C -0.910 176.389 177.300 -0.002 0.000 1.173 164 P CA 0.237 63.336 63.100 -0.002 0.000 0.761 164 P CB 0.517 32.215 31.700 -0.004 0.000 0.794 165 S N 0.000 115.699 115.700 -0.002 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517