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 3cfj_1_E DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.623 176.600 0.038 0.000 1.382 1 E CA 0.000 56.421 56.400 0.034 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 L N 4.954 126.210 121.223 0.055 0.000 2.281 2 L HA 0.469 4.809 4.340 -0.000 0.000 0.285 2 L C -1.462 175.429 176.870 0.035 0.000 1.074 2 L CA -0.061 54.806 54.840 0.045 0.000 0.817 2 L CB 1.326 43.417 42.059 0.053 0.000 1.168 2 L HN 0.318 nan 8.230 nan 0.000 0.434 3 V N 6.039 125.969 119.914 0.026 0.000 2.495 3 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 3 V C -0.394 175.712 176.094 0.019 0.000 1.031 3 V CA -0.695 61.621 62.300 0.026 0.000 0.871 3 V CB 1.941 33.780 31.823 0.027 0.000 0.988 3 V HN 0.539 nan 8.190 nan 0.000 0.432 4 V N 4.031 123.958 119.914 0.021 0.000 2.398 4 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 4 V C 0.211 176.324 176.094 0.031 0.000 1.026 4 V CA -0.204 62.102 62.300 0.010 0.000 0.868 4 V CB 1.824 33.640 31.823 -0.013 0.000 0.982 4 V HN 0.955 nan 8.190 nan 0.000 0.443 5 T N 5.615 120.187 114.554 0.029 0.000 2.807 5 T HA 0.596 4.945 4.350 -0.000 0.000 0.279 5 T C -0.581 174.151 174.700 0.053 0.000 0.993 5 T CA -0.579 61.547 62.100 0.043 0.000 0.970 5 T CB 1.582 70.474 68.868 0.040 0.000 0.950 5 T HN 0.699 nan 8.240 nan 0.000 0.441 6 Q N 1.318 121.157 119.800 0.065 0.000 2.433 6 Q HA 0.443 4.782 4.340 -0.000 0.000 0.279 6 Q C -0.842 175.206 176.000 0.080 0.000 1.105 6 Q CA -1.154 54.704 55.803 0.092 0.000 0.815 6 Q CB 2.052 30.851 28.738 0.102 0.000 1.403 6 Q HN 0.527 nan 8.270 nan 0.000 0.435 7 E N 0.508 120.763 120.200 0.092 0.000 2.415 7 E HA -0.069 4.280 4.350 -0.000 0.000 0.262 7 E C 0.620 177.255 176.600 0.058 0.000 1.038 7 E CA 0.270 56.712 56.400 0.069 0.000 0.921 7 E CB 0.705 30.445 29.700 0.067 0.000 0.950 7 E HN 0.616 nan 8.360 nan 0.000 0.438 8 S N 1.798 117.525 115.700 0.045 0.000 2.395 8 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 8 S C 0.623 175.245 174.600 0.036 0.000 1.027 8 S CA 0.748 58.968 58.200 0.034 0.000 0.965 8 S CB 0.161 63.380 63.200 0.032 0.000 0.812 8 S HN 0.579 nan 8.310 nan 0.000 0.482 12 T N 0.465 115.055 114.554 0.060 0.000 2.824 12 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 12 T C -0.578 174.151 174.700 0.048 0.000 0.993 12 T CA -0.425 61.720 62.100 0.076 0.000 0.967 12 T CB 1.990 70.916 68.868 0.097 0.000 0.960 12 T HN 0.618 nan 8.240 nan 0.000 0.441 13 T N 1.280 115.858 114.554 0.039 0.000 2.865 13 T HA 0.666 5.016 4.350 -0.000 0.000 0.294 13 T C -0.697 174.007 174.700 0.006 0.000 1.119 13 T CA -0.523 61.583 62.100 0.011 0.000 1.007 13 T CB 1.414 70.270 68.868 -0.019 0.000 1.225 13 T HN 0.478 nan 8.240 nan 0.000 0.515 14 S N 2.569 118.264 115.700 -0.009 0.000 2.690 14 S HA 0.647 5.116 4.470 -0.000 0.000 0.291 14 S C -2.634 171.943 174.600 -0.038 0.000 1.138 14 S CA -1.124 57.064 58.200 -0.020 0.000 1.013 14 S CB 1.209 64.402 63.200 -0.013 0.000 1.053 14 S HN 0.603 nan 8.310 nan 0.000 0.539 15 P HA 0.233 nan 4.420 nan 0.000 0.266 15 P C 0.919 178.189 177.300 -0.049 0.000 1.195 15 P CA 0.877 63.946 63.100 -0.052 0.000 0.768 15 P CB 0.181 31.850 31.700 -0.052 0.000 0.838 16 G N 1.197 109.962 108.800 -0.059 0.000 2.225 16 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.254 16 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.254 16 G C 0.157 175.020 174.900 -0.062 0.000 0.988 16 G CA -0.173 44.892 45.100 -0.057 0.000 0.625 16 G HN 0.551 nan 8.290 nan 0.000 0.527 17 E N 0.555 120.718 120.200 -0.062 0.000 2.345 17 E HA 0.512 4.862 4.350 -0.000 0.000 0.259 17 E C -0.098 176.451 176.600 -0.086 0.000 1.117 17 E CA -0.035 56.328 56.400 -0.062 0.000 0.913 17 E CB 0.659 30.330 29.700 -0.049 0.000 1.057 17 E HN 0.117 nan 8.360 nan 0.000 0.432 18 T N 1.190 115.695 114.554 -0.082 0.000 2.806 18 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 18 T C -0.815 173.826 174.700 -0.099 0.000 0.966 18 T CA -0.442 61.596 62.100 -0.102 0.000 1.060 18 T CB 0.974 69.791 68.868 -0.085 0.000 0.927 18 T HN 0.128 nan 8.240 nan 0.000 0.485 19 V N 3.671 123.506 119.914 -0.131 0.000 2.789 19 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 19 V C -0.813 175.188 176.094 -0.154 0.000 1.073 19 V CA -0.385 61.842 62.300 -0.122 0.000 0.921 19 V CB 2.538 34.292 31.823 -0.115 0.000 1.009 19 V HN 0.961 nan 8.190 nan 0.000 0.426 20 T N 7.488 121.969 114.554 -0.122 0.000 2.840 20 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 20 T C -0.959 173.677 174.700 -0.107 0.000 0.991 20 T CA -0.273 61.748 62.100 -0.133 0.000 0.964 20 T CB 1.178 69.995 68.868 -0.085 0.000 0.954 20 T HN 0.409 nan 8.240 nan 0.000 0.438 21 L N 3.626 124.747 121.223 -0.169 0.000 2.317 21 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 21 L C 0.962 177.878 176.870 0.077 0.000 1.024 21 L CA -0.356 54.448 54.840 -0.060 0.000 0.810 21 L CB 1.632 43.617 42.059 -0.123 0.000 1.240 21 L HN 0.825 nan 8.230 nan 0.000 0.427 22 T N -1.673 113.012 114.554 0.219 0.000 2.940 22 T HA 0.678 5.027 4.350 -0.000 0.000 0.288 22 T C -0.732 174.178 174.700 0.351 0.000 1.045 22 T CA -0.820 61.456 62.100 0.293 0.000 1.018 22 T CB 1.771 70.731 68.868 0.153 0.000 1.151 22 T HN 0.653 nan 8.240 nan 0.000 0.529 23 c N 2.754 121.511 118.600 0.263 0.000 2.620 23 c HA 0.701 5.271 4.570 -0.000 0.000 0.356 23 c C -0.362 173.768 174.090 0.067 0.000 1.082 23 c CA -0.671 55.725 56.329 0.111 0.000 1.293 23 c CB -0.321 42.165 42.510 -0.041 0.000 1.836 23 c HN 1.200 nan 8.230 nan 0.000 0.453 24 R N 3.612 124.140 120.500 0.046 0.000 2.732 24 R HA 0.828 5.167 4.340 -0.000 0.000 0.278 24 R C -0.548 175.760 176.300 0.015 0.000 0.976 24 R CA -0.328 55.792 56.100 0.034 0.000 0.963 24 R CB 1.692 32.016 30.300 0.040 0.000 1.150 24 R HN 0.564 nan 8.270 nan 0.000 0.478 25 S N 0.246 115.953 115.700 0.011 0.000 2.475 25 S HA 0.105 4.575 4.470 -0.000 0.000 0.298 25 S C 0.519 175.126 174.600 0.011 0.000 1.119 25 S CA -0.676 57.527 58.200 0.005 0.000 1.085 25 S CB 1.365 64.564 63.200 -0.002 0.000 1.028 25 S HN 0.726 nan 8.310 nan 0.000 0.489 26 S N 3.452 119.160 115.700 0.013 0.000 2.942 26 S HA 0.305 4.775 4.470 -0.000 0.000 0.244 26 S C -0.144 174.464 174.600 0.014 0.000 1.011 26 S CA -0.372 57.837 58.200 0.016 0.000 1.102 26 S CB -0.833 62.378 63.200 0.018 0.000 0.812 26 S HN 0.547 nan 8.310 nan 0.000 0.486 27 V N 0.651 120.568 119.914 0.005 0.000 2.752 27 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 27 V C -0.182 175.907 176.094 -0.009 0.000 1.133 27 V CA -0.551 61.749 62.300 -0.000 0.000 0.919 27 V CB 1.738 33.571 31.823 0.017 0.000 1.026 27 V HN 0.475 nan 8.190 nan 0.000 0.429 28 T N 1.745 116.279 114.554 -0.034 0.000 2.926 28 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 28 T C 1.293 175.930 174.700 -0.105 0.000 1.054 28 T CA 0.390 62.456 62.100 -0.056 0.000 1.015 28 T CB 1.992 70.823 68.868 -0.061 0.000 1.167 28 T HN 0.693 nan 8.240 nan 0.000 0.526 29 T N 1.884 116.364 114.554 -0.123 0.000 2.760 29 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 29 T C 1.915 176.333 174.700 -0.471 0.000 1.047 29 T CA 2.096 64.074 62.100 -0.203 0.000 1.139 29 T CB -0.408 68.374 68.868 -0.142 0.000 0.855 29 T HN 0.624 nan 8.240 nan 0.000 0.471 30 S N 1.387 116.846 115.700 -0.402 0.000 2.507 30 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 30 S C 1.625 175.926 174.600 -0.497 0.000 0.988 30 S CA 0.576 58.455 58.200 -0.535 0.000 0.944 30 S CB -0.322 62.755 63.200 -0.206 0.000 0.762 30 S HN 0.617 nan 8.310 nan 0.000 0.526 31 N N 0.190 118.715 118.700 -0.292 0.000 2.422 31 N HA 0.106 4.846 4.740 -0.000 0.000 0.181 31 N C -0.742 174.857 175.510 0.148 0.000 1.080 31 N CA -0.096 52.935 53.050 -0.031 0.000 0.893 31 N CB -0.219 38.259 38.487 -0.015 0.000 0.973 31 N HN 0.268 nan 8.380 nan 0.000 0.456 32 Y N -0.443 119.923 120.300 0.110 0.000 3.001 32 Y HA -0.293 4.257 4.550 -0.000 0.000 0.207 32 Y C 0.546 176.575 175.900 0.214 0.000 1.231 32 Y CA -0.251 57.930 58.100 0.136 0.000 1.024 32 Y CB -2.576 35.911 38.460 0.044 0.000 1.267 32 Y HN 0.039 nan 8.280 nan 0.000 0.501 33 A N 0.507 123.448 122.820 0.202 0.000 2.584 33 A HA 0.377 4.697 4.320 -0.000 0.000 0.239 33 A C 0.791 178.462 177.584 0.145 0.000 1.043 33 A CA 0.891 52.987 52.037 0.099 0.000 0.756 33 A CB 0.074 19.115 19.000 0.068 0.000 0.963 33 A HN 0.466 nan 8.150 nan 0.000 0.511 34 T N 1.076 115.637 114.554 0.011 0.000 2.887 34 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 34 T C -0.875 173.806 174.700 -0.032 0.000 1.021 34 T CA -0.312 61.845 62.100 0.096 0.000 1.000 34 T CB 0.960 69.887 68.868 0.098 0.000 1.034 34 T HN 0.617 nan 8.240 nan 0.000 0.467 35 W N 0.934 122.332 121.300 0.164 0.000 2.632 35 W HA 0.666 5.326 4.660 -0.000 0.000 0.328 35 W C -1.029 175.634 176.519 0.239 0.000 1.044 35 W CA -0.790 56.685 57.345 0.217 0.000 1.225 35 W CB 1.564 31.146 29.460 0.204 0.000 1.396 35 W HN 0.433 nan 8.180 nan 0.000 0.499 36 V N 2.716 122.953 119.914 0.539 0.000 2.540 36 V HA 0.345 4.464 4.120 -0.000 0.000 0.302 36 V C -0.350 176.006 176.094 0.436 0.000 1.035 36 V CA -1.207 61.359 62.300 0.443 0.000 0.873 36 V CB 1.589 33.675 31.823 0.437 0.000 0.992 36 V HN 0.532 nan 8.190 nan 0.000 0.428 37 Q N 3.291 123.238 119.800 0.245 0.000 2.257 37 Q HA 0.428 4.768 4.340 -0.000 0.000 0.255 37 Q C -0.556 175.413 176.000 -0.053 0.000 0.920 37 Q CA -0.375 55.411 55.803 -0.028 0.000 0.927 37 Q CB 1.431 30.097 28.738 -0.119 0.000 1.229 37 Q HN 0.831 nan 8.270 nan 0.000 0.433 38 E N 4.471 124.569 120.200 -0.169 0.000 2.145 38 E HA 0.266 4.616 4.350 -0.000 0.000 0.262 38 E C -1.234 175.166 176.600 -0.333 0.000 0.883 38 E CA -0.405 55.791 56.400 -0.341 0.000 0.748 38 E CB 1.000 30.578 29.700 -0.203 0.000 1.140 38 E HN 0.461 nan 8.360 nan 0.000 0.417 39 K N 4.108 124.306 120.400 -0.337 0.000 2.123 39 K HA 0.414 4.734 4.320 -0.000 0.000 0.248 39 K C -2.477 173.965 176.600 -0.264 0.000 0.969 39 K CA -2.207 53.933 56.287 -0.244 0.000 0.882 39 K CB 1.241 33.637 32.500 -0.174 0.000 1.080 39 K HN 0.354 nan 8.250 nan 0.000 0.441 40 P HA -0.166 nan 4.420 nan 0.000 0.264 40 P C -0.836 176.310 177.300 -0.256 0.000 1.173 40 P CA 0.946 63.909 63.100 -0.228 0.000 0.761 40 P CB 0.266 31.872 31.700 -0.157 0.000 0.794 41 D N 0.831 121.011 120.400 -0.367 0.000 3.110 41 D HA -0.146 4.493 4.640 -0.000 0.000 0.214 41 D C -0.408 175.732 176.300 -0.265 0.000 1.112 41 D CA 0.348 54.159 54.000 -0.316 0.000 0.927 41 D CB -1.546 39.168 40.800 -0.143 0.000 1.095 41 D HN 0.694 nan 8.370 nan 0.000 0.429 42 H N -1.899 117.077 119.070 -0.157 0.000 2.592 42 H HA -0.196 4.360 4.556 -0.000 0.000 0.323 42 H C 0.269 175.427 175.328 -0.283 0.000 1.117 42 H CA 0.933 56.831 56.048 -0.250 0.000 1.120 42 H CB -2.089 27.715 29.762 0.070 0.000 1.561 42 H HN 0.414 nan 8.280 nan 0.000 0.409 43 L N 1.189 122.200 121.223 -0.353 0.000 2.262 43 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 43 L C 0.361 177.021 176.870 -0.350 0.000 1.035 43 L CA -0.410 54.312 54.840 -0.196 0.000 0.820 43 L CB 0.537 42.526 42.059 -0.118 0.000 1.204 43 L HN -0.054 nan 8.230 nan 0.000 0.424 44 F N 0.862 120.821 119.950 0.015 0.000 2.450 44 F HA 0.622 5.149 4.527 -0.001 0.000 0.332 44 F C 0.492 176.302 175.800 0.016 0.000 1.093 44 F CA -0.522 57.488 58.000 0.016 0.000 1.003 44 F CB 2.183 41.190 39.000 0.011 0.000 1.151 44 F HN 0.267 nan 8.300 nan 0.000 0.474 45 T N 0.953 115.619 114.554 0.187 0.000 2.921 45 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 45 T C -0.046 174.737 174.700 0.138 0.000 1.013 45 T CA -0.980 61.189 62.100 0.116 0.000 0.990 45 T CB 1.605 70.490 68.868 0.029 0.000 1.023 45 T HN 0.883 nan 8.240 nan 0.000 0.447 46 G N 1.659 110.536 108.800 0.128 0.000 2.364 46 G HA2 0.480 4.439 3.960 -0.000 0.000 0.267 46 G HA3 0.480 4.439 3.960 -0.000 0.000 0.267 46 G C 0.541 175.500 174.900 0.098 0.000 1.233 46 G CA -0.438 44.748 45.100 0.142 0.000 0.885 46 G HN 0.766 nan 8.290 nan 0.000 0.490 47 L N 2.395 123.694 121.223 0.126 0.000 2.362 47 L HA 0.376 4.716 4.340 -0.000 0.000 0.204 47 L C 0.272 177.205 176.870 0.105 0.000 1.060 47 L CA 0.391 55.253 54.840 0.038 0.000 0.827 47 L CB 0.026 42.061 42.059 -0.039 0.000 1.027 47 L HN 0.317 nan 8.230 nan 0.000 0.474 48 I N -0.216 120.480 120.570 0.212 0.000 2.656 48 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 48 I C -0.257 176.017 176.117 0.261 0.000 1.144 48 I CA -0.244 61.200 61.300 0.239 0.000 1.038 48 I CB 1.612 39.808 38.000 0.328 0.000 1.244 48 I HN -0.053 nan 8.210 nan 0.000 0.420 49 G N 1.754 110.679 108.800 0.209 0.000 2.574 49 G HA2 0.557 4.517 3.960 -0.000 0.000 0.299 49 G HA3 0.557 4.517 3.960 -0.000 0.000 0.299 49 G C 0.295 175.316 174.900 0.201 0.000 1.298 49 G CA -0.335 44.888 45.100 0.204 0.000 0.952 49 G HN 1.046 nan 8.290 nan 0.000 0.477 50 G N -0.135 108.806 108.800 0.235 0.000 2.395 50 G HA2 0.032 3.992 3.960 -0.000 0.000 0.300 50 G HA3 0.032 3.992 3.960 -0.000 0.000 0.300 50 G C 1.093 176.109 174.900 0.193 0.000 0.998 50 G CA 1.321 46.575 45.100 0.256 0.000 1.046 50 G HN 2.066 nan 8.290 nan 0.000 0.513 51 T N -1.967 112.712 114.554 0.208 0.000 12.493 51 T HA -0.390 3.960 4.350 -0.000 0.000 0.412 51 T C 1.318 176.132 174.700 0.191 0.000 1.492 51 T CA 2.355 64.569 62.100 0.190 0.000 2.445 51 T CB -1.356 67.579 68.868 0.112 0.000 2.784 51 T HN 2.001 nan 8.240 nan 0.000 0.755 52 N N 0.280 119.068 118.700 0.146 0.000 2.217 52 N HA 0.304 5.043 4.740 -0.000 0.000 0.239 52 N C -0.904 174.666 175.510 0.100 0.000 1.330 52 N CA -0.356 52.762 53.050 0.113 0.000 0.838 52 N CB 0.517 39.052 38.487 0.080 0.000 1.287 52 N HN 0.264 nan 8.380 nan 0.000 0.498 53 K N 0.989 121.458 120.400 0.115 0.000 2.293 53 K HA 0.329 4.649 4.320 -0.000 0.000 0.267 53 K C -0.344 176.318 176.600 0.103 0.000 1.010 53 K CA -0.433 55.912 56.287 0.096 0.000 0.875 53 K CB 1.874 34.427 32.500 0.088 0.000 1.106 53 K HN 0.140 nan 8.250 nan 0.000 0.450 54 R N 2.228 122.781 120.500 0.088 0.000 2.442 54 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 54 R C -0.449 175.896 176.300 0.075 0.000 1.069 54 R CA -0.140 56.012 56.100 0.088 0.000 1.022 54 R CB 0.573 30.924 30.300 0.086 0.000 0.976 54 R HN 0.753 nan 8.270 nan 0.000 0.443 55 A N 6.421 129.284 122.820 0.072 0.000 2.425 55 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 55 A C -2.020 175.594 177.584 0.049 0.000 1.077 55 A CA -1.317 50.757 52.037 0.061 0.000 0.781 55 A CB -0.163 18.875 19.000 0.062 0.000 1.020 55 A HN 0.678 nan 8.150 nan 0.000 0.494 56 P HA 0.213 nan 4.420 nan 0.000 0.266 56 P C 0.978 178.300 177.300 0.036 0.000 1.195 56 P CA 1.419 64.542 63.100 0.038 0.000 0.768 56 P CB 0.762 32.482 31.700 0.032 0.000 0.838 57 G N 1.429 110.251 108.800 0.037 0.000 2.336 57 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 57 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 57 G C 0.089 175.014 174.900 0.042 0.000 1.053 57 G CA 0.065 45.187 45.100 0.036 0.000 0.625 57 G HN 0.574 nan 8.290 nan 0.000 0.511 58 V N 3.852 123.789 119.914 0.038 0.000 2.599 58 V HA 0.338 4.457 4.120 -0.000 0.000 0.300 58 V C -1.100 175.060 176.094 0.111 0.000 1.034 58 V CA -0.471 61.851 62.300 0.036 0.000 1.115 58 V CB 0.827 32.646 31.823 -0.006 0.000 0.934 58 V HN 0.289 nan 8.190 nan 0.000 0.485 59 P HA 0.106 nan 4.420 nan 0.000 0.266 59 P C 0.554 177.997 177.300 0.237 0.000 1.195 59 P CA 0.035 63.268 63.100 0.222 0.000 0.768 59 P CB 0.643 32.521 31.700 0.295 0.000 0.838 60 A N 4.179 127.074 122.820 0.124 0.000 2.076 60 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 60 A C 1.923 179.535 177.584 0.046 0.000 1.160 60 A CA 1.430 53.516 52.037 0.081 0.000 0.653 60 A CB -0.882 18.143 19.000 0.041 0.000 0.801 60 A HN 0.691 nan 8.150 nan 0.000 0.455 61 R N -1.680 118.818 120.500 -0.004 0.000 2.285 61 R HA 0.043 4.382 4.340 -0.000 0.000 0.213 61 R C -0.623 175.501 176.300 -0.293 0.000 1.068 61 R CA 0.339 56.334 56.100 -0.174 0.000 1.004 61 R CB -0.419 29.715 30.300 -0.276 0.000 0.873 61 R HN 0.345 nan 8.270 nan 0.000 0.467 62 F N 1.795 121.717 119.950 -0.047 0.000 2.408 62 F HA 0.336 4.863 4.527 -0.000 0.000 0.344 62 F C 0.405 176.163 175.800 -0.071 0.000 1.112 62 F CA -0.409 57.543 58.000 -0.079 0.000 1.096 62 F CB 1.772 40.744 39.000 -0.047 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.486 63 S N 1.295 117.026 115.700 0.051 0.000 2.607 63 S HA 0.928 5.397 4.470 -0.000 0.000 0.273 63 S C -0.740 173.834 174.600 -0.042 0.000 1.148 63 S CA -0.864 57.348 58.200 0.020 0.000 0.833 63 S CB 1.729 64.929 63.200 0.000 0.000 1.130 63 S HN 0.907 nan 8.310 nan 0.000 0.470 64 G N 0.066 108.867 108.800 0.002 0.000 2.481 64 G HA2 0.783 4.743 3.960 -0.000 0.000 0.315 64 G HA3 0.783 4.743 3.960 -0.000 0.000 0.315 64 G C -0.621 174.310 174.900 0.052 0.000 1.231 64 G CA -0.317 44.792 45.100 0.015 0.000 0.968 64 G HN 1.741 nan 8.290 nan 0.000 0.482 65 S N -0.254 115.489 115.700 0.073 0.000 2.703 65 S HA 0.636 5.105 4.470 -0.000 0.000 0.273 65 S C -1.360 173.296 174.600 0.094 0.000 1.178 65 S CA -0.924 57.318 58.200 0.070 0.000 0.838 65 S CB 0.764 63.983 63.200 0.032 0.000 1.178 65 S HN 0.607 nan 8.310 nan 0.000 0.494 66 L N 1.034 122.298 121.223 0.068 0.000 2.309 66 L HA 0.644 4.983 4.340 -0.000 0.000 0.282 66 L C -0.965 175.934 176.870 0.048 0.000 1.036 66 L CA -0.746 54.133 54.840 0.066 0.000 0.806 66 L CB 1.237 43.324 42.059 0.046 0.000 1.220 66 L HN 0.588 nan 8.230 nan 0.000 0.429 67 I N 2.400 123.001 120.570 0.052 0.000 2.439 67 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 67 I C 0.907 177.046 176.117 0.036 0.000 1.021 67 I CA -0.337 60.985 61.300 0.037 0.000 1.091 67 I CB 1.538 39.559 38.000 0.034 0.000 1.242 67 I HN 0.856 nan 8.210 nan 0.000 0.439 68 G N 5.674 114.489 108.800 0.026 0.000 2.651 68 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.315 68 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.315 68 G C 0.482 175.397 174.900 0.026 0.000 1.258 68 G CA 0.719 45.833 45.100 0.023 0.000 1.002 68 G HN 0.620 nan 8.290 nan 0.000 0.551 69 D N 2.050 122.466 120.400 0.027 0.000 2.349 69 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 69 D C 1.516 177.837 176.300 0.035 0.000 1.029 69 D CA 0.542 54.557 54.000 0.025 0.000 0.879 69 D CB 0.101 40.914 40.800 0.022 0.000 0.906 69 D HN 0.444 nan 8.370 nan 0.000 0.528 70 R N -0.144 120.386 120.500 0.050 0.000 2.832 70 R HA 0.750 5.089 4.340 -0.000 0.000 0.271 70 R C -0.365 175.997 176.300 0.105 0.000 0.996 70 R CA -0.947 55.198 56.100 0.074 0.000 0.977 70 R CB 1.675 32.028 30.300 0.089 0.000 1.168 70 R HN -0.137 nan 8.270 nan 0.000 0.482 71 A N 0.920 123.828 122.820 0.146 0.000 2.340 71 A HA 0.696 5.016 4.320 -0.000 0.000 0.268 71 A C -0.583 177.226 177.584 0.375 0.000 1.100 71 A CA -0.285 51.899 52.037 0.245 0.000 0.803 71 A CB 0.804 19.954 19.000 0.251 0.000 1.043 71 A HN 0.739 nan 8.150 nan 0.000 0.488 72 A N 1.124 124.148 122.820 0.341 0.000 2.449 72 A HA 0.650 4.970 4.320 -0.000 0.000 0.302 72 A C -1.205 176.305 177.584 -0.123 0.000 1.048 72 A CA -0.462 51.682 52.037 0.179 0.000 0.708 72 A CB 1.218 20.249 19.000 0.051 0.000 1.274 72 A HN 1.461 nan 8.150 nan 0.000 0.410 73 L N 1.621 122.434 121.223 -0.683 0.000 2.296 73 L HA 0.712 5.052 4.340 -0.000 0.000 0.286 73 L C -0.338 176.234 176.870 -0.497 0.000 1.023 73 L CA 0.398 54.678 54.840 -0.934 0.000 0.812 73 L CB 1.738 42.722 42.059 -1.791 0.000 1.223 73 L HN 0.644 nan 8.230 nan 0.000 0.421 74 T N 6.462 120.825 114.554 -0.318 0.000 2.779 74 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 74 T C -0.142 174.394 174.700 -0.274 0.000 0.987 74 T CA -0.102 61.852 62.100 -0.243 0.000 0.966 74 T CB 0.791 69.564 68.868 -0.159 0.000 0.933 74 T HN 0.415 nan 8.240 nan 0.000 0.442 75 I N 3.053 123.427 120.570 -0.325 0.000 2.355 75 I HA 0.280 4.449 4.170 -0.000 0.000 0.288 75 I C 0.239 176.171 176.117 -0.308 0.000 0.999 75 I CA -0.619 60.414 61.300 -0.444 0.000 1.163 75 I CB 1.349 39.021 38.000 -0.546 0.000 1.316 75 I HN 0.493 nan 8.210 nan 0.000 0.454 76 T N 4.441 118.828 114.554 -0.278 0.000 2.744 76 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 76 T C 0.655 175.245 174.700 -0.183 0.000 0.957 76 T CA -0.305 61.683 62.100 -0.186 0.000 1.002 76 T CB 1.221 70.007 68.868 -0.137 0.000 0.919 76 T HN 1.020 nan 8.240 nan 0.000 0.468 77 G N 2.746 111.459 108.800 -0.144 0.000 2.417 77 G HA2 0.046 4.005 3.960 -0.000 0.000 0.291 77 G HA3 0.046 4.005 3.960 -0.000 0.000 0.291 77 G C 0.217 175.030 174.900 -0.145 0.000 1.094 77 G CA -0.456 44.571 45.100 -0.121 0.000 1.146 77 G HN 1.185 nan 8.290 nan 0.000 0.519 78 A N 0.686 123.416 122.820 -0.150 0.000 2.531 78 A HA 0.531 4.851 4.320 -0.000 0.000 0.236 78 A C 0.702 178.230 177.584 -0.094 0.000 1.062 78 A CA 0.502 52.451 52.037 -0.147 0.000 0.760 78 A CB 0.365 19.293 19.000 -0.120 0.000 0.995 78 A HN 0.637 nan 8.150 nan 0.000 0.501 79 Q N 0.455 120.211 119.800 -0.073 0.000 2.297 79 Q HA 0.344 4.684 4.340 -0.000 0.000 0.269 79 Q C 1.458 177.445 176.000 -0.022 0.000 1.051 79 Q CA 0.218 55.997 55.803 -0.040 0.000 0.869 79 Q CB 1.130 29.855 28.738 -0.021 0.000 1.346 79 Q HN 0.942 nan 8.270 nan 0.000 0.457 80 T N -1.825 112.711 114.554 -0.031 0.000 2.788 80 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 80 T C 1.114 175.805 174.700 -0.015 0.000 1.044 80 T CA 1.551 63.627 62.100 -0.040 0.000 1.139 80 T CB -0.049 68.782 68.868 -0.062 0.000 0.867 80 T HN 0.642 nan 8.240 nan 0.000 0.454 81 E N 1.789 121.991 120.200 0.004 0.000 2.455 81 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 81 E C 0.768 177.417 176.600 0.080 0.000 1.045 81 E CA 0.934 57.351 56.400 0.028 0.000 0.872 81 E CB -0.474 29.249 29.700 0.039 0.000 0.792 81 E HN 0.573 nan 8.360 nan 0.000 0.542 82 D N 1.355 121.822 120.400 0.111 0.000 2.328 82 D HA 0.041 4.680 4.640 -0.000 0.000 0.221 82 D C -0.235 176.205 176.300 0.232 0.000 1.072 82 D CA 0.077 54.220 54.000 0.237 0.000 0.850 82 D CB -0.012 40.916 40.800 0.213 0.000 0.922 82 D HN 0.320 nan 8.370 nan 0.000 0.516 83 E N 0.802 121.062 120.200 0.100 0.000 2.415 83 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 83 E C -0.063 176.545 176.600 0.012 0.000 1.016 83 E CA 0.006 56.442 56.400 0.060 0.000 0.924 83 E CB 0.722 30.412 29.700 -0.017 0.000 0.961 83 E HN 0.142 nan 8.360 nan 0.000 0.459 84 A N 3.269 126.090 122.820 0.001 0.000 2.415 84 A HA 0.419 4.739 4.320 -0.000 0.000 0.294 84 A C -1.554 175.904 177.584 -0.210 0.000 1.019 84 A CA -0.873 51.053 52.037 -0.186 0.000 0.603 84 A CB 0.571 19.327 19.000 -0.406 0.000 1.382 84 A HN 0.450 nan 8.150 nan 0.000 0.483 85 I N 0.601 120.995 120.570 -0.294 0.000 2.359 85 I HA 0.481 4.650 4.170 -0.000 0.000 0.294 85 I C -1.288 174.585 176.117 -0.408 0.000 0.987 85 I CA -0.353 60.787 61.300 -0.266 0.000 1.225 85 I CB 1.238 39.102 38.000 -0.226 0.000 1.366 85 I HN 0.547 nan 8.210 nan 0.000 0.466 86 Y N 5.495 125.753 120.300 -0.070 0.000 2.335 86 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 86 Y C -0.550 175.374 175.900 0.041 0.000 0.977 86 Y CA -0.527 57.650 58.100 0.128 0.000 1.114 86 Y CB 1.146 39.757 38.460 0.251 0.000 1.182 86 Y HN 0.314 nan 8.280 nan 0.000 0.463 87 F N 2.398 122.593 119.950 0.409 0.000 2.427 87 F HA 0.443 4.970 4.527 -0.000 0.000 0.346 87 F C 0.242 176.156 175.800 0.191 0.000 1.120 87 F CA -0.824 57.350 58.000 0.290 0.000 1.033 87 F CB 0.957 40.096 39.000 0.231 0.000 1.126 87 F HN 0.464 nan 8.300 nan 0.000 0.462 88 c N 3.505 122.112 118.600 0.012 0.000 2.405 88 c HA 0.922 5.492 4.570 -0.000 0.000 0.365 88 c C -0.143 173.798 174.090 -0.248 0.000 1.233 88 c CA -0.211 55.733 56.329 -0.641 0.000 2.230 88 c CB -0.382 41.542 42.510 -0.976 0.000 2.443 88 c HN 0.933 nan 8.230 nan 0.000 0.556 89 A N 5.445 128.005 122.820 -0.433 0.000 2.455 89 A HA 0.803 5.122 4.320 -0.000 0.000 0.300 89 A C -1.440 175.884 177.584 -0.434 0.000 1.040 89 A CA -0.492 51.227 52.037 -0.529 0.000 0.697 89 A CB 0.872 19.290 19.000 -0.970 0.000 1.265 89 A HN 0.899 nan 8.150 nan 0.000 0.407 90 L N 0.718 121.709 121.223 -0.387 0.000 2.362 90 L HA 0.524 4.863 4.340 -0.000 0.000 0.271 90 L C -1.185 175.523 176.870 -0.271 0.000 1.002 90 L CA -0.444 54.260 54.840 -0.226 0.000 0.818 90 L CB 1.840 43.825 42.059 -0.124 0.000 1.298 90 L HN 0.809 nan 8.230 nan 0.000 0.420 91 W N 1.933 123.184 121.300 -0.083 0.000 2.335 91 W HA 0.269 4.928 4.660 -0.000 0.000 0.306 91 W C 0.403 176.853 176.519 -0.116 0.000 1.216 91 W CA -0.046 57.252 57.345 -0.078 0.000 1.237 91 W CB 0.666 30.150 29.460 0.040 0.000 1.243 91 W HN 0.377 nan 8.180 nan 0.000 0.493 92 N N 2.767 121.426 118.700 -0.069 0.000 3.044 92 N HA 0.205 4.945 4.740 -0.000 0.000 0.254 92 N C 0.251 175.605 175.510 -0.260 0.000 1.253 92 N CA 0.351 53.276 53.050 -0.208 0.000 0.944 92 N CB 0.281 38.557 38.487 -0.352 0.000 1.217 92 N HN 0.435 nan 8.380 nan 0.000 0.498 93 S N 1.676 117.356 115.700 -0.034 0.000 4.157 93 S HA -0.363 4.107 4.470 -0.000 0.000 0.552 93 S C 1.276 175.906 174.600 0.050 0.000 1.867 93 S CA 1.846 60.052 58.200 0.009 0.000 4.248 93 S CB -1.164 62.033 63.200 -0.005 0.000 0.222 93 S HN 0.816 nan 8.310 nan 0.000 0.457 94 N N 4.107 122.830 118.700 0.039 0.000 2.331 94 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 94 N C 0.563 176.223 175.510 0.250 0.000 1.019 94 N CA 1.774 54.911 53.050 0.145 0.000 0.881 94 N CB -0.623 37.975 38.487 0.184 0.000 0.972 94 N HN 0.955 nan 8.380 nan 0.000 0.435 95 H N -1.830 117.347 119.070 0.177 0.000 2.768 95 H HA 0.516 5.071 4.556 -0.000 0.000 0.371 95 H C -1.157 174.109 175.328 -0.102 0.000 1.151 95 H CA -1.274 54.815 56.048 0.068 0.000 1.165 95 H CB 1.406 31.169 29.762 0.002 0.000 1.722 95 H HN -0.045 nan 8.280 nan 0.000 0.543 96 L N 2.268 123.286 121.223 -0.342 0.000 2.312 96 L HA 0.372 4.711 4.340 -0.000 0.000 0.281 96 L C -0.912 175.687 176.870 -0.452 0.000 1.070 96 L CA -0.421 53.926 54.840 -0.821 0.000 0.805 96 L CB 1.203 42.423 42.059 -1.397 0.000 1.174 96 L HN 0.531 nan 8.230 nan 0.000 0.434 97 V N 5.664 125.307 119.914 -0.451 0.000 2.443 97 V HA 0.361 4.480 4.120 -0.000 0.000 0.293 97 V C -0.361 175.553 176.094 -0.301 0.000 1.021 97 V CA -0.555 61.604 62.300 -0.236 0.000 0.848 97 V CB 1.139 32.916 31.823 -0.076 0.000 0.998 97 V HN 0.504 nan 8.190 nan 0.000 0.424 98 F N 2.564 122.432 119.950 -0.135 0.000 2.429 98 F HA 0.577 5.104 4.527 -0.000 0.000 0.348 98 F C 1.402 177.195 175.800 -0.012 0.000 1.109 98 F CA 0.543 58.491 58.000 -0.086 0.000 1.232 98 F CB 0.870 39.818 39.000 -0.086 0.000 1.157 98 F HN 0.590 nan 8.300 nan 0.000 0.564 99 G N 0.904 109.846 108.800 0.236 0.000 2.684 99 G HA2 0.338 4.298 3.960 -0.000 0.000 0.255 99 G HA3 0.338 4.298 3.960 -0.000 0.000 0.255 99 G C 1.040 176.128 174.900 0.313 0.000 1.219 99 G CA -0.259 44.955 45.100 0.189 0.000 0.901 99 G HN 0.927 nan 8.290 nan 0.000 0.548 100 G N -1.320 107.601 108.800 0.201 0.000 2.598 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.215 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.215 100 G C 0.988 175.956 174.900 0.115 0.000 1.131 100 G CA 0.958 46.182 45.100 0.208 0.000 0.785 100 G HN 2.002 nan 8.290 nan 0.000 0.539 101 G N -1.885 106.860 108.800 -0.091 0.000 2.675 101 G HA2 0.169 4.129 3.960 -0.000 0.000 0.686 101 G HA3 0.169 4.129 3.960 -0.000 0.000 0.686 101 G C -0.609 174.149 174.900 -0.238 0.000 1.215 101 G CA -0.381 44.355 45.100 -0.607 0.000 0.777 101 G HN 0.619 nan 8.290 nan 0.000 0.638 102 T N 2.012 116.472 114.554 -0.156 0.000 2.840 102 T HA 0.498 4.847 4.350 -0.000 0.000 0.287 102 T C 0.216 174.942 174.700 0.044 0.000 0.991 102 T CA -0.624 61.486 62.100 0.016 0.000 0.964 102 T CB 1.634 70.583 68.868 0.136 0.000 0.954 102 T HN 0.674 nan 8.240 nan 0.000 0.438 103 K N 3.077 123.496 120.400 0.032 0.000 2.312 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.287 103 K C -0.732 175.939 176.600 0.119 0.000 1.062 103 K CA -0.714 55.608 56.287 0.058 0.000 0.934 103 K CB 0.419 32.947 32.500 0.047 0.000 1.027 103 K HN 0.343 nan 8.250 nan 0.000 0.478 104 L N 4.560 125.887 121.223 0.174 0.000 2.265 104 L HA 0.292 4.631 4.340 -0.000 0.000 0.289 104 L C -0.589 176.367 176.870 0.143 0.000 1.033 104 L CA 0.066 55.014 54.840 0.180 0.000 0.814 104 L CB 1.248 43.477 42.059 0.283 0.000 1.203 104 L HN 0.640 nan 8.230 nan 0.000 0.423 105 E N 5.179 125.458 120.200 0.132 0.000 2.216 105 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 105 E C -1.092 175.573 176.600 0.108 0.000 0.997 105 E CA -0.813 55.677 56.400 0.150 0.000 0.817 105 E CB 1.050 30.883 29.700 0.221 0.000 1.096 105 E HN 0.546 nan 8.360 nan 0.000 0.393 106 I N 4.393 124.998 120.570 0.058 0.000 2.315 106 I HA 0.208 4.377 4.170 -0.000 0.000 0.291 106 I C 0.543 176.626 176.117 -0.057 0.000 1.006 106 I CA -0.458 60.839 61.300 -0.004 0.000 1.265 106 I CB 1.001 38.971 38.000 -0.049 0.000 1.387 106 I HN 0.525 nan 8.210 nan 0.000 0.475 107 K N 6.617 127.009 120.400 -0.013 0.000 2.326 107 K HA 0.305 4.625 4.320 -0.000 0.000 0.275 107 K C -0.103 176.357 176.600 -0.233 0.000 1.018 107 K CA -0.198 56.078 56.287 -0.018 0.000 0.962 107 K CB 0.916 33.469 32.500 0.088 0.000 0.953 107 K HN 0.718 nan 8.250 nan 0.000 0.475 108 R N -0.176 120.049 120.500 -0.459 0.000 2.846 108 R HA 0.300 4.639 4.340 -0.000 0.000 0.263 108 R C -0.879 175.375 176.300 -0.077 0.000 1.080 108 R CA -0.928 54.984 56.100 -0.313 0.000 0.961 108 R CB 0.045 30.098 30.300 -0.411 0.000 1.231 108 R HN 0.563 nan 8.270 nan 0.000 0.465 109 T N -0.991 113.553 114.554 -0.016 0.000 2.903 109 T HA 0.222 4.572 4.350 -0.000 0.000 0.314 109 T C 0.595 175.400 174.700 0.176 0.000 1.078 109 T CA -0.752 61.393 62.100 0.076 0.000 1.114 109 T CB 0.569 69.465 68.868 0.046 0.000 0.987 109 T HN 0.341 nan 8.240 nan 0.000 0.548 110 V N 2.032 122.072 119.914 0.210 0.000 2.763 110 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 110 V C 0.756 176.995 176.094 0.242 0.000 1.059 110 V CA 0.242 62.704 62.300 0.271 0.000 1.138 110 V CB 0.110 32.041 31.823 0.179 0.000 0.940 110 V HN 1.282 nan 8.190 nan 0.000 0.489 111 A N 4.323 127.337 122.820 0.323 0.000 2.402 111 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 111 A C -0.142 177.601 177.584 0.264 0.000 1.051 111 A CA -0.183 52.000 52.037 0.244 0.000 0.716 111 A CB 1.296 20.415 19.000 0.198 0.000 1.223 111 A HN 1.317 nan 8.150 nan 0.000 0.425 112 A N 4.123 127.045 122.820 0.169 0.000 2.388 112 A HA 0.720 5.039 4.320 -0.000 0.000 0.257 112 A C -2.221 175.362 177.584 -0.001 0.000 1.095 112 A CA -1.273 50.809 52.037 0.075 0.000 0.791 112 A CB -0.330 18.712 19.000 0.071 0.000 1.029 112 A HN 0.598 nan 8.150 nan 0.000 0.489 113 P HA 0.158 nan 4.420 nan 0.000 0.271 113 P C -0.383 176.893 177.300 -0.040 0.000 1.218 113 P CA -0.074 62.995 63.100 -0.052 0.000 0.780 113 P CB 0.737 32.261 31.700 -0.293 0.000 0.901 114 S N 0.799 116.521 115.700 0.036 0.000 2.545 114 S HA 0.331 4.801 4.470 -0.000 0.000 0.275 114 S C 0.141 174.668 174.600 -0.122 0.000 1.299 114 S CA -0.499 57.667 58.200 -0.057 0.000 1.048 114 S CB 0.413 63.683 63.200 0.118 0.000 0.938 114 S HN 0.206 nan 8.310 nan 0.000 0.496 115 V N 4.156 123.825 119.914 -0.407 0.000 2.555 115 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 115 V C -0.987 174.711 176.094 -0.659 0.000 1.038 115 V CA -0.623 61.479 62.300 -0.330 0.000 0.887 115 V CB 1.039 32.716 31.823 -0.244 0.000 0.991 115 V HN 0.777 nan 8.190 nan 0.000 0.434 116 F N 3.912 123.807 119.950 -0.091 0.000 2.578 116 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 116 F C -0.295 175.338 175.800 -0.277 0.000 1.094 116 F CA -0.577 57.286 58.000 -0.227 0.000 0.923 116 F CB 2.050 40.883 39.000 -0.279 0.000 1.230 116 F HN 0.338 nan 8.300 nan 0.000 0.450 117 I N 2.295 122.748 120.570 -0.195 0.000 2.569 117 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 117 I C -1.778 174.149 176.117 -0.317 0.000 1.028 117 I CA -0.681 60.584 61.300 -0.058 0.000 1.082 117 I CB 1.482 39.599 38.000 0.196 0.000 1.264 117 I HN 0.449 nan 8.210 nan 0.000 0.429 118 F N 7.072 127.132 119.950 0.184 0.000 2.507 118 F HA 0.546 5.073 4.527 -0.000 0.000 0.328 118 F C -2.300 173.426 175.800 -0.123 0.000 1.136 118 F CA -2.188 55.809 58.000 -0.004 0.000 0.930 118 F CB 1.385 40.397 39.000 0.020 0.000 1.166 118 F HN 0.243 nan 8.300 nan 0.000 0.436 119 P HA 0.190 nan 4.420 nan 0.000 0.274 119 P C -2.510 174.672 177.300 -0.197 0.000 1.237 119 P CA -1.173 61.605 63.100 -0.537 0.000 0.793 119 P CB -0.051 31.114 31.700 -0.891 0.000 0.977 120 P HA 0.041 nan 4.420 nan 0.000 0.272 120 P C -0.234 176.961 177.300 -0.175 0.000 1.223 120 P CA -0.011 62.944 63.100 -0.241 0.000 0.784 120 P CB 0.358 31.801 31.700 -0.428 0.000 0.923 121 S N 0.377 115.999 115.700 -0.130 0.000 2.632 121 S HA 0.141 4.611 4.470 -0.000 0.000 0.267 121 S C 0.872 175.426 174.600 -0.075 0.000 1.276 121 S CA -0.395 57.752 58.200 -0.088 0.000 0.998 121 S CB 0.357 63.511 63.200 -0.076 0.000 0.953 121 S HN 0.326 nan 8.310 nan 0.000 0.547 122 D N 1.260 121.634 120.400 -0.044 0.000 2.149 122 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 122 D C 1.758 178.040 176.300 -0.031 0.000 0.990 122 D CA 1.647 55.631 54.000 -0.026 0.000 0.839 122 D CB -0.367 40.426 40.800 -0.011 0.000 0.948 122 D HN 0.768 nan 8.370 nan 0.000 0.460 123 E N 0.660 120.838 120.200 -0.037 0.000 2.077 123 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 123 E C 2.042 178.616 176.600 -0.043 0.000 0.989 123 E CA 0.874 57.253 56.400 -0.036 0.000 0.800 123 E CB -0.182 29.496 29.700 -0.037 0.000 0.746 123 E HN 0.325 nan 8.360 nan 0.000 0.452 124 Q N 0.413 120.176 119.800 -0.061 0.000 2.084 124 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 124 Q C 2.093 178.053 176.000 -0.067 0.000 0.978 124 Q CA 1.092 56.852 55.803 -0.072 0.000 0.844 124 Q CB -0.043 28.634 28.738 -0.101 0.000 0.898 124 Q HN 0.314 nan 8.270 nan 0.000 0.426 125 L N 0.346 121.527 121.223 -0.069 0.000 2.131 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 125 L C 2.342 179.201 176.870 -0.018 0.000 1.092 125 L CA 1.143 55.955 54.840 -0.047 0.000 0.759 125 L CB -0.312 41.730 42.059 -0.027 0.000 0.903 125 L HN 0.138 nan 8.230 nan 0.000 0.435 126 K N -0.642 119.748 120.400 -0.017 0.000 2.218 126 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 126 K C 2.221 178.814 176.600 -0.011 0.000 1.046 126 K CA 1.502 57.783 56.287 -0.010 0.000 0.933 126 K CB -0.144 32.349 32.500 -0.011 0.000 0.728 126 K HN 0.104 nan 8.250 nan 0.000 0.454 127 S N -1.414 114.274 115.700 -0.020 0.000 2.548 127 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 127 S C 1.137 175.727 174.600 -0.016 0.000 0.976 127 S CA 0.746 58.935 58.200 -0.019 0.000 0.908 127 S CB 0.281 63.465 63.200 -0.027 0.000 0.781 127 S HN 0.535 nan 8.310 nan 0.000 0.519 128 G N -0.150 108.642 108.800 -0.014 0.000 2.213 128 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 128 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 128 G C 0.250 175.144 174.900 -0.011 0.000 0.992 128 G CA 0.258 45.355 45.100 -0.006 0.000 0.632 128 G HN 0.569 nan 8.290 nan 0.000 0.511 129 T N 0.190 114.726 114.554 -0.031 0.000 2.930 129 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 129 T C -0.437 174.204 174.700 -0.098 0.000 1.052 129 T CA 0.409 62.481 62.100 -0.047 0.000 1.017 129 T CB 1.956 70.797 68.868 -0.044 0.000 1.137 129 T HN 1.518 nan 8.240 nan 0.000 0.511 130 A N 1.449 124.189 122.820 -0.133 0.000 2.385 130 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 130 A C -0.480 176.962 177.584 -0.237 0.000 1.094 130 A CA -0.609 51.264 52.037 -0.274 0.000 0.729 130 A CB 1.204 19.924 19.000 -0.468 0.000 1.194 130 A HN 0.602 nan 8.150 nan 0.000 0.442 131 S N 0.955 116.521 115.700 -0.224 0.000 2.451 131 S HA 0.599 5.069 4.470 -0.000 0.000 0.301 131 S C -0.239 174.265 174.600 -0.160 0.000 1.116 131 S CA -0.450 57.649 58.200 -0.168 0.000 1.093 131 S CB 1.367 64.502 63.200 -0.109 0.000 1.017 131 S HN 0.657 nan 8.310 nan 0.000 0.482 132 V N 3.945 123.767 119.914 -0.154 0.000 2.398 132 V HA 0.528 4.648 4.120 -0.000 0.000 0.286 132 V C -0.269 175.893 176.094 0.114 0.000 1.026 132 V CA -0.698 61.593 62.300 -0.014 0.000 0.868 132 V CB 1.454 33.252 31.823 -0.041 0.000 0.982 132 V HN 0.635 nan 8.190 nan 0.000 0.443 133 V N 3.543 123.665 119.914 0.346 0.000 2.513 133 V HA 0.461 4.580 4.120 -0.000 0.000 0.299 133 V C -0.200 176.286 176.094 0.653 0.000 1.035 133 V CA -0.485 62.092 62.300 0.460 0.000 0.889 133 V CB 1.859 33.862 31.823 0.300 0.000 0.988 133 V HN 1.020 nan 8.190 nan 0.000 0.440 134 c N 6.341 125.304 118.600 0.605 0.000 2.379 134 c HA 0.812 5.382 4.570 -0.000 0.000 0.323 134 c C -0.624 173.647 174.090 0.303 0.000 1.262 134 c CA -0.562 55.981 56.329 0.356 0.000 1.581 134 c CB 0.588 43.108 42.510 0.016 0.000 2.221 134 c HN 0.851 nan 8.230 nan 0.000 0.497 135 L N 6.663 128.074 121.223 0.313 0.000 2.325 135 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 135 L C -1.362 175.672 176.870 0.274 0.000 1.004 135 L CA -0.134 54.906 54.840 0.333 0.000 0.823 135 L CB 1.348 43.684 42.059 0.461 0.000 1.236 135 L HN 0.566 nan 8.230 nan 0.000 0.415 136 L N 5.161 126.513 121.223 0.214 0.000 2.294 136 L HA 0.519 4.858 4.340 -0.000 0.000 0.283 136 L C -0.373 176.710 176.870 0.355 0.000 1.015 136 L CA -0.101 54.833 54.840 0.156 0.000 0.831 136 L CB 1.023 43.030 42.059 -0.087 0.000 1.217 136 L HN 0.609 nan 8.230 nan 0.000 0.420 137 N N 2.884 121.791 118.700 0.345 0.000 2.400 137 N HA 0.388 5.128 4.740 -0.000 0.000 0.288 137 N C -0.597 175.094 175.510 0.301 0.000 1.024 137 N CA -0.253 52.993 53.050 0.327 0.000 0.894 137 N CB 0.734 39.408 38.487 0.311 0.000 1.173 137 N HN 0.405 nan 8.380 nan 0.000 0.487 138 N N 1.621 120.440 118.700 0.199 0.000 2.708 138 N HA -0.215 4.524 4.740 -0.000 0.000 0.255 138 N C -1.322 174.281 175.510 0.156 0.000 1.046 138 N CA 0.866 53.972 53.050 0.093 0.000 0.715 138 N CB -1.736 36.798 38.487 0.078 0.000 0.895 138 N HN 0.467 nan 8.380 nan 0.000 0.545 139 F N -1.570 118.431 119.950 0.085 0.000 2.541 139 F HA 0.852 5.379 4.527 -0.000 0.000 0.331 139 F C -0.234 175.750 175.800 0.307 0.000 1.057 139 F CA -1.435 56.602 58.000 0.062 0.000 0.975 139 F CB 1.254 40.108 39.000 -0.243 0.000 1.246 139 F HN 0.043 nan 8.300 nan 0.000 0.484 140 Y N 1.809 122.347 120.300 0.397 0.000 2.480 140 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 140 Y C -2.905 173.268 175.900 0.456 0.000 1.127 140 Y CA -2.209 56.129 58.100 0.396 0.000 1.037 140 Y CB 2.301 40.883 38.460 0.204 0.000 1.320 140 Y HN 0.517 nan 8.280 nan 0.000 0.446 141 P HA 0.199 nan 4.420 nan 0.000 0.293 141 P C 0.194 177.490 177.300 -0.008 0.000 1.298 141 P CA -0.030 62.650 63.100 -0.699 0.000 0.757 141 P CB 1.131 32.470 31.700 -0.602 0.000 1.262 142 R N -0.416 119.932 120.500 -0.252 0.000 2.092 142 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 142 R C 0.479 176.828 176.300 0.082 0.000 1.119 142 R CA 0.960 56.882 56.100 -0.296 0.000 0.970 142 R CB -0.235 29.627 30.300 -0.730 0.000 0.864 142 R HN 0.536 nan 8.270 nan 0.000 0.440 143 E N 0.387 120.585 120.200 -0.003 0.000 2.415 143 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 143 E C -1.001 175.643 176.600 0.073 0.000 1.016 143 E CA 0.115 56.516 56.400 0.002 0.000 0.924 143 E CB 1.029 30.689 29.700 -0.067 0.000 0.961 143 E HN 0.305 nan 8.360 nan 0.000 0.459 144 A N 4.101 126.938 122.820 0.028 0.000 2.517 144 A HA 0.395 4.715 4.320 -0.000 0.000 0.297 144 A C -0.994 176.551 177.584 -0.065 0.000 1.050 144 A CA -0.791 51.221 52.037 -0.043 0.000 0.694 144 A CB 1.499 20.335 19.000 -0.274 0.000 1.277 144 A HN 0.478 nan 8.150 nan 0.000 0.400 145 K N 1.825 122.179 120.400 -0.077 0.000 2.206 145 K HA 0.679 4.999 4.320 -0.000 0.000 0.264 145 K C -1.504 175.030 176.600 -0.110 0.000 0.967 145 K CA -0.410 55.834 56.287 -0.072 0.000 0.844 145 K CB 1.650 34.115 32.500 -0.057 0.000 1.099 145 K HN 0.465 nan 8.250 nan 0.000 0.441 146 V N 4.508 124.359 119.914 -0.106 0.000 2.448 146 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 146 V C -0.803 175.195 176.094 -0.160 0.000 1.025 146 V CA -0.697 61.495 62.300 -0.179 0.000 0.859 146 V CB 1.762 33.473 31.823 -0.187 0.000 0.988 146 V HN 0.806 nan 8.190 nan 0.000 0.431 147 Q N 3.279 122.948 119.800 -0.219 0.000 2.340 147 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 147 Q C -1.584 174.287 176.000 -0.215 0.000 1.031 147 Q CA -0.434 55.291 55.803 -0.130 0.000 0.804 147 Q CB 2.646 31.340 28.738 -0.073 0.000 1.286 147 Q HN 0.710 nan 8.270 nan 0.000 0.448 148 W N 2.398 123.704 121.300 0.010 0.000 2.390 148 W HA 0.417 5.077 4.660 -0.000 0.000 0.312 148 W C -0.030 176.481 176.519 -0.013 0.000 1.123 148 W CA -0.421 56.936 57.345 0.020 0.000 1.202 148 W CB 1.185 30.673 29.460 0.047 0.000 1.251 148 W HN 0.187 nan 8.180 nan 0.000 0.511 149 K N 2.489 123.035 120.400 0.243 0.000 2.378 149 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 149 K C -1.427 175.172 176.600 -0.001 0.000 0.931 149 K CA -1.045 55.286 56.287 0.073 0.000 0.794 149 K CB 2.582 35.078 32.500 -0.007 0.000 1.181 149 K HN 0.138 nan 8.250 nan 0.000 0.425 150 V N 3.222 123.054 119.914 -0.137 0.000 2.376 150 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 150 V C -0.548 175.303 176.094 -0.406 0.000 1.015 150 V CA -0.676 61.398 62.300 -0.376 0.000 0.834 150 V CB 1.285 32.887 31.823 -0.368 0.000 1.001 150 V HN 0.865 nan 8.190 nan 0.000 0.428 151 D N 4.564 124.718 120.400 -0.410 0.000 2.701 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 151 D C 0.918 177.111 176.300 -0.179 0.000 1.155 151 D CA 1.227 55.069 54.000 -0.263 0.000 0.649 151 D CB -0.785 39.882 40.800 -0.221 0.000 1.050 151 D HN 0.843 nan 8.370 nan 0.000 0.425 152 N N -3.163 115.443 118.700 -0.156 0.000 2.909 152 N HA -0.219 4.521 4.740 -0.000 0.000 0.242 152 N C 0.073 175.530 175.510 -0.089 0.000 0.975 152 N CA 1.344 54.332 53.050 -0.103 0.000 0.921 152 N CB -1.303 37.135 38.487 -0.082 0.000 1.112 152 N HN 0.598 nan 8.380 nan 0.000 0.581 153 A N 0.750 123.502 122.820 -0.113 0.000 2.260 153 A HA 0.573 4.893 4.320 -0.000 0.000 0.308 153 A C 0.553 178.106 177.584 -0.051 0.000 1.254 153 A CA -0.477 51.508 52.037 -0.087 0.000 0.874 153 A CB 0.565 19.495 19.000 -0.117 0.000 1.153 153 A HN 0.311 nan 8.150 nan 0.000 0.527 154 L N 2.950 124.159 121.223 -0.022 0.000 2.534 154 L HA 0.062 4.402 4.340 -0.000 0.000 0.271 154 L C 0.068 176.955 176.870 0.029 0.000 1.178 154 L CA -0.116 54.732 54.840 0.013 0.000 0.907 154 L CB 0.417 42.481 42.059 0.008 0.000 1.164 154 L HN 0.659 nan 8.230 nan 0.000 0.482 155 Q N 3.532 123.379 119.800 0.079 0.000 2.299 155 Q HA 0.328 4.668 4.340 -0.000 0.000 0.246 155 Q C -0.587 175.462 176.000 0.082 0.000 0.935 155 Q CA -0.118 55.733 55.803 0.080 0.000 0.887 155 Q CB 1.716 30.530 28.738 0.127 0.000 1.223 155 Q HN 0.630 nan 8.270 nan 0.000 0.439 156 S N -0.600 115.132 115.700 0.053 0.000 2.614 156 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 156 S C 0.193 174.815 174.600 0.037 0.000 1.161 156 S CA 0.338 58.568 58.200 0.050 0.000 0.969 156 S CB 0.762 63.983 63.200 0.035 0.000 1.059 156 S HN 0.886 nan 8.310 nan 0.000 0.482 157 G N 3.852 112.677 108.800 0.042 0.000 2.143 157 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.248 157 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.248 157 G C 0.033 174.944 174.900 0.018 0.000 0.991 157 G CA 0.476 45.594 45.100 0.030 0.000 0.689 157 G HN 1.192 nan 8.290 nan 0.000 0.522 158 N N -0.479 118.227 118.700 0.010 0.000 2.377 158 N HA 0.352 5.092 4.740 -0.000 0.000 0.259 158 N C 0.049 175.523 175.510 -0.060 0.000 1.332 158 N CA 0.555 53.592 53.050 -0.022 0.000 0.877 158 N CB 0.210 38.679 38.487 -0.030 0.000 1.299 158 N HN 0.976 nan 8.380 nan 0.000 0.501 159 S N -0.951 114.744 115.700 -0.009 0.000 2.569 159 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 159 S C -0.984 173.658 174.600 0.071 0.000 1.111 159 S CA -0.599 57.606 58.200 0.007 0.000 0.887 159 S CB 2.688 65.942 63.200 0.089 0.000 1.095 159 S HN 0.137 nan 8.310 nan 0.000 0.476 160 Q N 0.122 119.978 119.800 0.092 0.000 2.456 160 Q HA 0.608 4.947 4.340 -0.000 0.000 0.284 160 Q C -1.615 174.464 176.000 0.130 0.000 1.061 160 Q CA -0.702 55.157 55.803 0.093 0.000 0.799 160 Q CB 2.758 31.531 28.738 0.059 0.000 1.445 160 Q HN 0.856 nan 8.270 nan 0.000 0.411 161 E N 0.261 120.529 120.200 0.114 0.000 2.383 161 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 161 E C -1.890 174.771 176.600 0.101 0.000 0.918 161 E CA -0.391 56.084 56.400 0.126 0.000 0.764 161 E CB 2.382 32.155 29.700 0.122 0.000 1.252 161 E HN 0.376 nan 8.360 nan 0.000 0.449 162 S N 1.977 117.743 115.700 0.110 0.000 2.543 162 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 162 S C -2.067 172.603 174.600 0.115 0.000 1.152 162 S CA -0.607 57.651 58.200 0.096 0.000 0.910 162 S CB 1.731 64.981 63.200 0.084 0.000 1.105 162 S HN 0.362 nan 8.310 nan 0.000 0.465 163 V N 4.720 124.698 119.914 0.107 0.000 2.656 163 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 163 V C 0.280 176.444 176.094 0.116 0.000 1.051 163 V CA -0.081 62.297 62.300 0.131 0.000 0.893 163 V CB 1.853 33.752 31.823 0.127 0.000 0.999 163 V HN 1.128 nan 8.190 nan 0.000 0.426 164 T N 3.380 118.006 114.554 0.120 0.000 2.860 164 T HA 0.377 4.726 4.350 -0.000 0.000 0.299 164 T C 0.138 174.916 174.700 0.130 0.000 1.045 164 T CA -0.500 61.651 62.100 0.085 0.000 1.071 164 T CB 0.642 69.534 68.868 0.041 0.000 0.985 164 T HN 0.729 nan 8.240 nan 0.000 0.537 165 E N 0.960 121.197 120.200 0.062 0.000 2.408 165 E HA 0.024 4.374 4.350 -0.000 0.000 0.259 165 E C 0.351 176.911 176.600 -0.065 0.000 1.110 165 E CA -0.154 56.281 56.400 0.057 0.000 0.929 165 E CB 0.359 30.051 29.700 -0.013 0.000 0.971 165 E HN 0.727 nan 8.360 nan 0.000 0.438 166 Q N 1.406 121.099 119.800 -0.179 0.000 2.263 166 Q HA -0.096 4.244 4.340 -0.000 0.000 0.289 166 Q C -0.543 175.275 176.000 -0.303 0.000 1.061 166 Q CA 0.260 55.739 55.803 -0.540 0.000 0.927 166 Q CB 0.356 28.806 28.738 -0.479 0.000 1.154 166 Q HN 0.329 nan 8.270 nan 0.000 0.378 167 D N 1.084 121.297 120.400 -0.312 0.000 2.425 167 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 167 D C 0.811 177.015 176.300 -0.160 0.000 1.147 167 D CA 0.335 54.221 54.000 -0.191 0.000 0.879 167 D CB 0.887 41.589 40.800 -0.164 0.000 1.179 167 D HN 0.536 nan 8.370 nan 0.000 0.456 168 S N 2.685 118.317 115.700 -0.114 0.000 2.515 168 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 168 S C 1.377 175.931 174.600 -0.077 0.000 0.987 168 S CA 0.507 58.655 58.200 -0.087 0.000 0.936 168 S CB 0.102 63.264 63.200 -0.063 0.000 0.766 168 S HN 0.467 nan 8.310 nan 0.000 0.528 169 K N 1.182 121.533 120.400 -0.082 0.000 2.225 169 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 169 K C 1.243 177.794 176.600 -0.082 0.000 1.047 169 K CA 1.046 57.292 56.287 -0.069 0.000 0.970 169 K CB 0.088 32.556 32.500 -0.054 0.000 0.939 169 K HN 0.450 nan 8.250 nan 0.000 0.472 170 D N -0.961 119.382 120.400 -0.096 0.000 2.369 170 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 170 D C -0.185 176.020 176.300 -0.158 0.000 1.077 170 D CA 0.141 54.079 54.000 -0.103 0.000 0.842 170 D CB 0.561 41.319 40.800 -0.071 0.000 0.947 170 D HN -0.048 nan 8.370 nan 0.000 0.509 171 S N -0.991 114.590 115.700 -0.199 0.000 3.490 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.301 171 S C 0.537 174.929 174.600 -0.347 0.000 1.233 171 S CA 1.042 59.067 58.200 -0.291 0.000 0.914 171 S CB -2.657 60.345 63.200 -0.330 0.000 1.047 171 S HN 0.834 nan 8.310 nan 0.000 0.602 172 T N -1.255 113.128 114.554 -0.285 0.000 2.936 172 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 172 T C -0.303 174.102 174.700 -0.492 0.000 1.003 172 T CA -0.633 61.323 62.100 -0.240 0.000 1.005 172 T CB 1.044 69.844 68.868 -0.112 0.000 1.097 172 T HN 0.166 nan 8.240 nan 0.000 0.532 173 Y N -0.710 119.351 120.300 -0.398 0.000 2.549 173 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 173 Y C 0.522 175.999 175.900 -0.705 0.000 1.053 173 Y CA -0.853 56.912 58.100 -0.559 0.000 1.105 173 Y CB 2.532 40.550 38.460 -0.738 0.000 1.258 173 Y HN 0.735 nan 8.280 nan 0.000 0.478 174 S N 1.728 117.346 115.700 -0.137 0.000 2.570 174 S HA 0.718 5.188 4.470 -0.000 0.000 0.286 174 S C -1.700 173.069 174.600 0.282 0.000 1.099 174 S CA -0.762 57.508 58.200 0.117 0.000 0.913 174 S CB 1.779 65.047 63.200 0.113 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.632 123.116 121.223 0.436 0.000 2.422 175 L HA 0.818 5.158 4.340 -0.000 0.000 0.264 175 L C -0.908 176.101 176.870 0.232 0.000 0.984 175 L CA -0.152 54.880 54.840 0.320 0.000 0.819 175 L CB 2.110 44.383 42.059 0.356 0.000 1.330 175 L HN 0.667 nan 8.230 nan 0.000 0.410 176 S N 2.303 118.116 115.700 0.188 0.000 2.532 176 S HA 0.679 5.149 4.470 -0.000 0.000 0.299 176 S C -1.224 173.492 174.600 0.194 0.000 1.105 176 S CA -0.388 57.925 58.200 0.187 0.000 1.018 176 S CB 1.698 64.989 63.200 0.151 0.000 1.021 176 S HN 0.675 nan 8.310 nan 0.000 0.483 177 S N 2.920 118.774 115.700 0.257 0.000 2.502 177 S HA 0.710 5.180 4.470 -0.000 0.000 0.304 177 S C -0.994 173.859 174.600 0.422 0.000 1.097 177 S CA -0.374 58.029 58.200 0.339 0.000 1.045 177 S CB 1.387 64.836 63.200 0.415 0.000 1.019 177 S HN 0.739 nan 8.310 nan 0.000 0.481 178 T N 4.826 119.541 114.554 0.267 0.000 2.786 178 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 178 T C -0.823 173.811 174.700 -0.109 0.000 0.992 178 T CA -0.374 61.789 62.100 0.105 0.000 0.954 178 T CB 0.953 69.847 68.868 0.043 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 5.065 126.004 121.223 -0.472 0.000 2.260 179 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 179 L C 0.363 177.025 176.870 -0.348 0.000 1.057 179 L CA -0.025 54.395 54.840 -0.700 0.000 0.811 179 L CB 0.680 41.833 42.059 -1.509 0.000 1.184 179 L HN 0.733 nan 8.230 nan 0.000 0.429 180 T N 4.744 119.174 114.554 -0.207 0.000 2.770 180 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 180 T C -0.426 174.227 174.700 -0.077 0.000 0.988 180 T CA -0.693 61.333 62.100 -0.124 0.000 0.957 180 T CB 0.680 69.501 68.868 -0.078 0.000 0.930 180 T HN 0.625 nan 8.240 nan 0.000 0.443 181 L N 0.890 122.086 121.223 -0.045 0.000 2.359 181 L HA 0.860 5.199 4.340 -0.000 0.000 0.256 181 L C 0.241 177.129 176.870 0.030 0.000 1.026 181 L CA -1.456 53.398 54.840 0.023 0.000 0.828 181 L CB 1.690 43.810 42.059 0.103 0.000 1.406 181 L HN 0.707 nan 8.230 nan 0.000 0.413 182 S N -0.667 115.065 115.700 0.054 0.000 2.579 182 S HA 0.130 4.599 4.470 -0.000 0.000 0.275 182 S C 0.835 175.488 174.600 0.089 0.000 1.345 182 S CA -0.173 58.057 58.200 0.051 0.000 1.031 182 S CB 1.128 64.356 63.200 0.047 0.000 0.892 182 S HN 0.897 nan 8.310 nan 0.000 0.529 183 K N 1.557 121.996 120.400 0.064 0.000 2.074 183 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 183 K C 2.241 178.919 176.600 0.130 0.000 1.048 183 K CA 1.516 57.863 56.287 0.100 0.000 0.926 183 K CB -0.911 31.623 32.500 0.056 0.000 0.713 183 K HN 0.812 nan 8.250 nan 0.000 0.444 184 A N 1.430 124.297 122.820 0.079 0.000 1.883 184 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 184 A C 1.912 179.526 177.584 0.050 0.000 1.186 184 A CA 2.225 54.293 52.037 0.052 0.000 0.624 184 A CB -0.861 18.158 19.000 0.030 0.000 0.822 184 A HN 0.559 nan 8.150 nan 0.000 0.444 185 D N -2.024 118.428 120.400 0.087 0.000 2.117 185 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 185 D C 1.743 178.161 176.300 0.196 0.000 0.987 185 D CA 1.495 55.565 54.000 0.117 0.000 0.829 185 D CB -0.353 40.541 40.800 0.157 0.000 0.961 185 D HN 0.503 nan 8.370 nan 0.000 0.460 186 Y N 0.927 121.301 120.300 0.124 0.000 2.224 186 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 186 Y C 1.987 177.984 175.900 0.161 0.000 1.146 186 Y CA 1.758 59.966 58.100 0.180 0.000 1.182 186 Y CB -0.146 38.347 38.460 0.055 0.000 0.983 186 Y HN -0.062 nan 8.280 nan 0.000 0.524 187 E N -0.143 120.080 120.200 0.038 0.000 2.427 187 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 187 E C 1.683 178.204 176.600 -0.131 0.000 1.028 187 E CA 0.520 56.882 56.400 -0.063 0.000 0.864 187 E CB 0.037 29.755 29.700 0.029 0.000 0.813 187 E HN 0.436 nan 8.360 nan 0.000 0.514 188 K N -0.478 119.788 120.400 -0.224 0.000 2.366 188 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 188 K C 0.177 176.467 176.600 -0.518 0.000 1.044 188 K CA 0.536 56.576 56.287 -0.411 0.000 0.973 188 K CB 0.180 32.347 32.500 -0.555 0.000 0.767 188 K HN 0.156 nan 8.250 nan 0.000 0.475 189 H N -0.725 118.307 119.070 -0.063 0.000 2.670 189 H HA 0.212 4.768 4.556 -0.000 0.000 0.361 189 H C 0.392 175.634 175.328 -0.144 0.000 1.169 189 H CA -0.465 55.500 56.048 -0.139 0.000 1.198 189 H CB 2.219 31.846 29.762 -0.224 0.000 1.700 189 H HN -0.226 nan 8.280 nan 0.000 0.542 190 K N 0.497 120.851 120.400 -0.076 0.000 2.286 190 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 190 K C -0.145 176.363 176.600 -0.154 0.000 1.078 190 K CA 0.345 56.598 56.287 -0.057 0.000 0.957 190 K CB 0.698 33.174 32.500 -0.039 0.000 1.018 190 K HN 0.257 nan 8.250 nan 0.000 0.484 191 V N 2.445 122.149 119.914 -0.350 0.000 2.383 191 V HA 0.298 4.417 4.120 -0.000 0.000 0.275 191 V C -1.126 174.580 176.094 -0.647 0.000 1.036 191 V CA -0.626 61.464 62.300 -0.349 0.000 0.889 191 V CB 0.745 32.438 31.823 -0.215 0.000 0.985 191 V HN 0.098 nan 8.190 nan 0.000 0.459 192 Y N 2.942 122.995 120.300 -0.412 0.000 2.326 192 Y HA 0.735 5.285 4.550 -0.000 0.000 0.331 192 Y C 0.294 176.077 175.900 -0.195 0.000 0.962 192 Y CA -0.466 57.416 58.100 -0.363 0.000 1.167 192 Y CB 2.033 40.046 38.460 -0.745 0.000 1.148 192 Y HN 0.724 nan 8.280 nan 0.000 0.463 193 A N 2.110 124.999 122.820 0.116 0.000 2.393 193 A HA 0.646 4.966 4.320 -0.000 0.000 0.306 193 A C -1.418 176.167 177.584 0.003 0.000 1.050 193 A CA -0.709 51.360 52.037 0.053 0.000 0.724 193 A CB 1.008 19.990 19.000 -0.030 0.000 1.248 193 A HN 0.840 nan 8.150 nan 0.000 0.424 194 c N 2.251 120.748 118.600 -0.170 0.000 2.281 194 c HA 0.678 5.248 4.570 -0.000 0.000 0.323 194 c C -0.158 173.742 174.090 -0.316 0.000 1.270 194 c CA -0.300 55.732 56.329 -0.495 0.000 1.559 194 c CB -0.372 41.809 42.510 -0.548 0.000 2.239 194 c HN 0.886 nan 8.230 nan 0.000 0.488 195 E N 4.410 124.422 120.200 -0.314 0.000 2.145 195 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 195 E C -1.346 175.130 176.600 -0.207 0.000 0.906 195 E CA -0.325 55.952 56.400 -0.205 0.000 0.761 195 E CB 1.559 31.174 29.700 -0.142 0.000 1.116 195 E HN 0.634 nan 8.360 nan 0.000 0.408 196 V N 3.565 123.373 119.914 -0.176 0.000 2.495 196 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 196 V C 0.007 176.029 176.094 -0.120 0.000 1.031 196 V CA -0.623 61.575 62.300 -0.171 0.000 0.871 196 V CB 1.833 33.536 31.823 -0.200 0.000 0.988 196 V HN 0.699 nan 8.190 nan 0.000 0.432 197 T N 3.966 118.460 114.554 -0.099 0.000 2.863 197 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 197 T C -1.197 173.501 174.700 -0.003 0.000 1.009 197 T CA -0.315 61.752 62.100 -0.055 0.000 0.989 197 T CB 0.903 69.736 68.868 -0.058 0.000 1.004 197 T HN 0.901 nan 8.240 nan 0.000 0.455 198 H N 2.902 121.903 119.070 -0.114 0.000 3.094 198 H HA 0.198 4.754 4.556 -0.000 0.000 0.335 198 H C 0.319 175.611 175.328 -0.060 0.000 1.254 198 H CA -0.356 55.626 56.048 -0.109 0.000 1.240 198 H CB 1.906 31.572 29.762 -0.159 0.000 1.936 198 H HN 0.734 nan 8.280 nan 0.000 0.536 199 Q N 1.956 121.396 119.800 -0.600 0.000 2.248 199 Q HA -0.088 4.251 4.340 -0.000 0.000 0.208 199 Q C 1.633 177.572 176.000 -0.102 0.000 0.984 199 Q CA 1.787 57.400 55.803 -0.318 0.000 0.875 199 Q CB -0.026 28.502 28.738 -0.349 0.000 0.910 199 Q HN 0.739 nan 8.270 nan 0.000 0.433 200 G N -0.693 108.155 108.800 0.080 0.000 2.920 200 G HA2 0.130 4.090 3.960 -0.000 0.000 0.208 200 G HA3 0.130 4.090 3.960 -0.000 0.000 0.208 200 G C 0.104 175.076 174.900 0.121 0.000 1.159 200 G CA -0.089 45.121 45.100 0.183 0.000 0.784 200 G HN 0.083 nan 8.290 nan 0.000 0.535 201 L N 1.043 122.320 121.223 0.090 0.000 2.333 201 L HA 0.262 4.602 4.340 -0.000 0.000 0.280 201 L C 1.489 178.363 176.870 0.007 0.000 1.004 201 L CA -0.610 54.252 54.840 0.036 0.000 0.820 201 L CB 2.176 44.247 42.059 0.020 0.000 1.247 201 L HN 0.106 nan 8.230 nan 0.000 0.416 202 S N 0.095 115.795 115.700 -0.000 0.000 2.515 202 S HA 0.016 4.485 4.470 -0.000 0.000 0.231 202 S C 0.570 175.160 174.600 -0.017 0.000 0.987 202 S CA 0.360 58.555 58.200 -0.009 0.000 0.936 202 S CB -0.251 62.945 63.200 -0.007 0.000 0.766 202 S HN 0.701 nan 8.310 nan 0.000 0.528 203 S N -0.231 115.457 115.700 -0.021 0.000 2.547 203 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 203 S C -3.531 171.048 174.600 -0.036 0.000 1.150 203 S CA -1.574 56.609 58.200 -0.028 0.000 0.850 203 S CB 0.721 63.904 63.200 -0.028 0.000 1.118 203 S HN 0.008 nan 8.310 nan 0.000 0.461 204 P HA 0.256 nan 4.420 nan 0.000 0.265 204 P C -0.952 176.308 177.300 -0.067 0.000 1.187 204 P CA -0.312 62.753 63.100 -0.058 0.000 0.766 204 P CB 0.329 31.992 31.700 -0.062 0.000 0.820 205 V N 3.611 123.474 119.914 -0.085 0.000 2.435 205 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 205 V C 0.254 176.279 176.094 -0.115 0.000 1.030 205 V CA -0.105 62.137 62.300 -0.097 0.000 0.881 205 V CB 1.687 33.444 31.823 -0.109 0.000 0.983 205 V HN 0.527 nan 8.190 nan 0.000 0.445 206 T N 5.304 119.796 114.554 -0.103 0.000 2.807 206 T HA 0.514 4.863 4.350 -0.000 0.000 0.279 206 T C -0.528 174.114 174.700 -0.097 0.000 0.993 206 T CA -0.867 61.169 62.100 -0.106 0.000 0.970 206 T CB 1.318 70.135 68.868 -0.084 0.000 0.950 206 T HN 0.409 nan 8.240 nan 0.000 0.441 207 K N 2.415 122.754 120.400 -0.101 0.000 2.270 207 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 207 K C -0.299 176.303 176.600 0.004 0.000 0.936 207 K CA -0.687 55.563 56.287 -0.062 0.000 0.809 207 K CB 2.070 34.513 32.500 -0.094 0.000 1.131 207 K HN 0.831 nan 8.250 nan 0.000 0.427 208 S N 1.043 116.777 115.700 0.057 0.000 2.638 208 S HA 0.846 5.316 4.470 -0.000 0.000 0.274 208 S C -0.852 173.882 174.600 0.223 0.000 1.157 208 S CA -0.932 57.325 58.200 0.094 0.000 0.826 208 S CB 1.284 64.484 63.200 0.001 0.000 1.139 208 S HN 0.507 nan 8.310 nan 0.000 0.474 209 F N -1.152 118.886 119.950 0.147 0.000 2.645 209 F HA 0.755 5.282 4.527 -0.000 0.000 0.310 209 F C -1.538 174.376 175.800 0.191 0.000 1.102 209 F CA -1.093 56.990 58.000 0.139 0.000 0.952 209 F CB 0.926 40.007 39.000 0.136 0.000 1.326 209 F HN 0.467 nan 8.300 nan 0.000 0.456 210 N N 1.659 120.519 118.700 0.265 0.000 2.421 210 N HA 0.279 5.019 4.740 -0.000 0.000 0.285 210 N C -0.926 174.802 175.510 0.363 0.000 1.027 210 N CA -0.707 52.454 53.050 0.185 0.000 0.918 210 N CB 1.972 40.527 38.487 0.114 0.000 1.152 210 N HN 0.761 nan 8.380 nan 0.000 0.485 211 R N 0.985 121.674 120.500 0.315 0.000 2.502 211 R HA 0.219 4.558 4.340 -0.000 0.000 0.292 211 R C 0.594 177.004 176.300 0.184 0.000 0.998 211 R CA 1.004 57.279 56.100 0.292 0.000 1.056 211 R CB -0.295 30.041 30.300 0.060 0.000 0.939 211 R HN 0.840 nan 8.270 nan 0.000 0.411 212 G N 2.915 111.827 108.800 0.185 0.000 2.141 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 212 G C -0.173 174.795 174.900 0.114 0.000 1.012 212 G CA 0.112 45.284 45.100 0.121 0.000 0.696 212 G HN 0.945 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.286 120.200 0.143 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.471 56.400 0.118 0.000 0.976 213 E CB 0.000 29.746 29.700 0.076 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440