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 1gt1_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTELFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPHP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.008 0.000 1.382 3 E CA 0.000 56.404 56.400 0.007 0.000 0.976 3 E CB 0.000 29.703 29.700 0.006 0.000 0.812 4 E N 3.026 123.231 120.200 0.009 0.000 2.413 4 E HA 0.554 4.899 4.350 -0.010 0.000 0.277 4 E C -1.257 175.349 176.600 0.009 0.000 0.958 4 E CA -0.818 55.587 56.400 0.009 0.000 0.779 4 E CB 1.838 31.544 29.700 0.011 0.000 1.278 4 E HN 0.421 nan 8.360 nan 0.000 0.456 5 E N 0.156 120.361 120.200 0.009 0.000 2.321 5 E HA 0.679 5.023 4.350 -0.010 0.000 0.278 5 E C -1.007 175.599 176.600 0.010 0.000 0.902 5 E CA -0.846 55.559 56.400 0.009 0.000 0.758 5 E CB 1.526 31.230 29.700 0.006 0.000 1.213 5 E HN 0.672 nan 8.360 nan 0.000 0.426 6 A N 2.215 125.042 122.820 0.012 0.000 2.520 6 A HA 0.119 4.433 4.320 -0.010 0.000 0.235 6 A C 0.272 177.863 177.584 0.013 0.000 1.065 6 A CA 0.003 52.048 52.037 0.014 0.000 0.764 6 A CB 0.045 19.055 19.000 0.016 0.000 1.002 6 A HN 0.762 nan 8.150 nan 0.000 0.502 7 E N 1.395 121.603 120.200 0.014 0.000 2.366 7 E HA 0.036 4.380 4.350 -0.010 0.000 0.266 7 E C -0.288 176.320 176.600 0.013 0.000 1.015 7 E CA -0.001 56.407 56.400 0.013 0.000 0.906 7 E CB 0.261 29.969 29.700 0.014 0.000 0.979 7 E HN 0.640 nan 8.360 nan 0.000 0.443 8 Q N 3.567 123.374 119.800 0.011 0.000 2.271 8 Q HA 0.109 4.443 4.340 -0.010 0.000 0.273 8 Q C -0.683 175.322 176.000 0.009 0.000 1.051 8 Q CA 0.293 56.101 55.803 0.009 0.000 0.901 8 Q CB 0.467 29.209 28.738 0.006 0.000 1.174 8 Q HN 0.376 nan 8.270 nan 0.000 0.385 9 N N 2.149 120.854 118.700 0.008 0.000 2.242 9 N HA 0.125 4.859 4.740 -0.010 0.000 0.292 9 N C 0.044 175.549 175.510 -0.008 0.000 1.125 9 N CA -0.580 52.475 53.050 0.009 0.000 0.783 9 N CB 1.535 40.035 38.487 0.023 0.000 1.558 9 N HN 0.361 nan 8.380 nan 0.000 0.472 10 L N 1.565 122.779 121.223 -0.015 0.000 2.083 10 L HA -0.044 4.290 4.340 -0.010 0.000 0.209 10 L C 1.696 178.542 176.870 -0.041 0.000 1.083 10 L CA 1.941 56.737 54.840 -0.073 0.000 0.752 10 L CB -0.417 41.630 42.059 -0.021 0.000 0.899 10 L HN 0.551 nan 8.230 nan 0.000 0.433 11 S N -0.916 114.816 115.700 0.053 0.000 2.481 11 S HA -0.137 4.327 4.470 -0.010 0.000 0.231 11 S C 1.725 176.389 174.600 0.108 0.000 0.996 11 S CA 0.936 59.205 58.200 0.115 0.000 0.942 11 S CB -0.190 63.070 63.200 0.099 0.000 0.768 11 S HN 0.501 nan 8.310 nan 0.000 0.520 12 E N 0.993 121.230 120.200 0.061 0.000 2.418 12 E HA 0.026 4.370 4.350 -0.010 0.000 0.197 12 E C 1.285 177.938 176.600 0.088 0.000 1.026 12 E CA 0.423 56.861 56.400 0.063 0.000 0.862 12 E CB -0.162 29.559 29.700 0.035 0.000 0.799 12 E HN 0.233 nan 8.360 nan 0.000 0.518 13 L N 0.215 121.485 121.223 0.078 0.000 2.418 13 L HA 0.149 4.483 4.340 -0.010 0.000 0.218 13 L C 0.582 177.750 176.870 0.497 0.000 1.125 13 L CA 0.566 55.507 54.840 0.168 0.000 0.835 13 L CB -0.385 41.554 42.059 -0.199 0.000 0.953 13 L HN -0.118 nan 8.230 nan 0.000 0.454 14 S N -0.412 115.552 115.700 0.441 0.000 2.568 14 S HA 0.539 5.003 4.470 -0.010 0.000 0.282 14 S C 0.642 175.451 174.600 0.349 0.000 1.338 14 S CA 0.322 58.805 58.200 0.473 0.000 1.045 14 S CB 0.754 64.135 63.200 0.302 0.000 0.873 14 S HN 0.537 nan 8.310 nan 0.000 0.516 15 G N 2.316 111.326 108.800 0.349 0.000 2.320 15 G HA2 0.127 4.081 3.960 -0.010 0.000 0.274 15 G HA3 0.127 4.081 3.960 -0.010 0.000 0.274 15 G C -3.521 171.533 174.900 0.256 0.000 1.324 15 G CA -1.037 44.191 45.100 0.213 0.000 0.957 15 G HN 0.491 nan 8.290 nan 0.000 0.481 16 P HA 0.407 nan 4.420 nan 0.000 0.276 16 P C -1.298 176.042 177.300 0.067 0.000 1.243 16 P CA 0.318 63.480 63.100 0.103 0.000 0.768 16 P CB 0.507 32.220 31.700 0.021 0.000 0.856 17 W N 3.401 124.777 121.300 0.127 0.000 2.950 17 W HA 0.478 5.132 4.660 -0.009 0.000 0.340 17 W C 0.183 176.844 176.519 0.237 0.000 1.139 17 W CA -0.426 57.033 57.345 0.191 0.000 1.188 17 W CB 1.892 31.507 29.460 0.258 0.000 1.426 17 W HN 0.111 nan 8.180 nan 0.000 0.531 18 R N 0.863 121.632 120.500 0.448 0.000 2.744 18 R HA 0.502 4.836 4.340 -0.010 0.000 0.279 18 R C -0.800 175.659 176.300 0.266 0.000 0.977 18 R CA -0.979 55.312 56.100 0.318 0.000 0.906 18 R CB 1.593 31.978 30.300 0.141 0.000 1.197 18 R HN 0.354 nan 8.270 nan 0.000 0.463 19 T N 1.198 115.839 114.554 0.146 0.000 2.851 19 T HA 0.179 4.524 4.350 -0.010 0.000 0.298 19 T C 1.356 175.893 174.700 -0.271 0.000 0.977 19 T CA -0.269 61.744 62.100 -0.145 0.000 1.126 19 T CB 1.195 69.909 68.868 -0.257 0.000 0.916 19 T HN 0.210 nan 8.240 nan 0.000 0.529 20 V N 2.008 121.665 119.914 -0.428 0.000 2.735 20 V HA 0.258 4.372 4.120 -0.010 0.000 0.234 20 V C -0.549 175.199 176.094 -0.577 0.000 1.121 20 V CA 0.651 62.662 62.300 -0.481 0.000 1.160 20 V CB -0.044 31.506 31.823 -0.456 0.000 0.908 20 V HN 0.750 nan 8.190 nan 0.000 0.495 21 Y N -1.077 119.005 120.300 -0.364 0.000 2.524 21 Y HA 0.738 5.283 4.550 -0.008 0.000 0.347 21 Y C -0.515 175.163 175.900 -0.370 0.000 1.005 21 Y CA -1.207 56.718 58.100 -0.292 0.000 1.025 21 Y CB 1.896 40.233 38.460 -0.205 0.000 1.275 21 Y HN -0.027 nan 8.280 nan 0.000 0.460 22 I N 1.709 122.241 120.570 -0.064 0.000 2.534 22 I HA 0.602 4.766 4.170 -0.010 0.000 0.288 22 I C -0.144 175.942 176.117 -0.052 0.000 1.077 22 I CA -0.701 60.533 61.300 -0.109 0.000 1.051 22 I CB 2.292 40.231 38.000 -0.101 0.000 1.234 22 I HN 0.772 nan 8.210 nan 0.000 0.425 23 G N 2.744 111.509 108.800 -0.059 0.000 2.432 23 G HA2 0.654 4.608 3.960 -0.010 0.000 0.331 23 G HA3 0.654 4.608 3.960 -0.010 0.000 0.331 23 G C -1.349 173.526 174.900 -0.042 0.000 1.170 23 G CA -0.439 44.629 45.100 -0.054 0.000 0.943 23 G HN 0.457 nan 8.290 nan 0.000 0.483 24 S N -0.977 114.700 115.700 -0.037 0.000 2.540 24 S HA 0.502 4.966 4.470 -0.010 0.000 0.275 24 S C 1.252 175.832 174.600 -0.034 0.000 1.123 24 S CA 0.152 58.327 58.200 -0.042 0.000 0.907 24 S CB 1.522 64.701 63.200 -0.035 0.000 1.081 24 S HN 0.991 nan 8.310 nan 0.000 0.476 25 T N 0.755 115.288 114.554 -0.035 0.000 2.995 25 T HA 0.073 4.417 4.350 -0.010 0.000 0.269 25 T C 0.582 175.270 174.700 -0.020 0.000 1.091 25 T CA 0.662 62.748 62.100 -0.025 0.000 1.128 25 T CB -0.326 68.531 68.868 -0.019 0.000 0.891 25 T HN 0.432 nan 8.240 nan 0.000 0.492 26 N N 2.115 120.801 118.700 -0.023 0.000 2.569 26 N HA 0.284 5.018 4.740 -0.010 0.000 0.254 26 N C -2.002 173.509 175.510 0.002 0.000 1.004 26 N CA -2.491 50.554 53.050 -0.009 0.000 0.904 26 N CB 2.230 40.713 38.487 -0.006 0.000 1.165 26 N HN -0.024 nan 8.380 nan 0.000 0.513 27 P HA -0.205 nan 4.420 nan 0.000 0.217 27 P C 0.818 178.136 177.300 0.029 0.000 1.148 27 P CA 1.305 64.413 63.100 0.014 0.000 0.828 27 P CB 0.352 32.057 31.700 0.009 0.000 0.783 28 E N 0.561 120.779 120.200 0.030 0.000 2.160 28 E HA -0.194 4.150 4.350 -0.010 0.000 0.195 28 E C 1.676 178.315 176.600 0.065 0.000 0.991 28 E CA 0.907 57.332 56.400 0.041 0.000 0.810 28 E CB -0.516 29.205 29.700 0.035 0.000 0.742 28 E HN 0.092 nan 8.360 nan 0.000 0.466 29 K N 0.957 121.405 120.400 0.081 0.000 2.283 29 K HA -0.050 4.264 4.320 -0.010 0.000 0.202 29 K C 2.130 178.838 176.600 0.180 0.000 1.048 29 K CA 1.251 57.629 56.287 0.152 0.000 0.948 29 K CB -0.076 32.512 32.500 0.147 0.000 0.742 29 K HN 0.589 nan 8.250 nan 0.000 0.458 30 I N -2.707 117.933 120.570 0.116 0.000 4.154 30 I HA 0.165 4.329 4.170 -0.010 0.000 0.334 30 I C 0.303 176.469 176.117 0.081 0.000 1.371 30 I CA -0.537 60.829 61.300 0.111 0.000 1.110 30 I CB 0.192 38.241 38.000 0.083 0.000 1.085 30 I HN -0.176 nan 8.210 nan 0.000 0.398 31 Q N 2.512 122.352 119.800 0.067 0.000 2.407 31 Q HA 0.161 4.495 4.340 -0.010 0.000 0.214 31 Q C 0.071 176.102 176.000 0.051 0.000 1.043 31 Q CA -0.327 55.507 55.803 0.053 0.000 0.983 31 Q CB 0.821 29.582 28.738 0.039 0.000 1.211 31 Q HN 0.327 nan 8.270 nan 0.000 0.564 32 E N 0.924 121.147 120.200 0.039 0.000 2.529 32 E HA -0.246 4.098 4.350 -0.010 0.000 0.259 32 E C -0.372 176.225 176.600 -0.004 0.000 0.966 32 E CA 0.290 56.701 56.400 0.017 0.000 0.937 32 E CB 0.131 29.837 29.700 0.009 0.000 0.923 32 E HN 0.545 nan 8.360 nan 0.000 0.468 33 N N 1.463 120.141 118.700 -0.037 0.000 2.909 33 N HA -0.136 4.598 4.740 -0.010 0.000 0.242 33 N C -0.160 175.348 175.510 -0.002 0.000 0.975 33 N CA 1.039 54.062 53.050 -0.044 0.000 0.921 33 N CB -1.399 37.063 38.487 -0.042 0.000 1.112 33 N HN 0.583 nan 8.380 nan 0.000 0.581 34 G N 0.948 109.767 108.800 0.032 0.000 2.444 34 G HA2 0.386 4.340 3.960 -0.010 0.000 0.268 34 G HA3 0.386 4.340 3.960 -0.010 0.000 0.268 34 G C -0.770 174.175 174.900 0.075 0.000 1.203 34 G CA -0.683 44.458 45.100 0.068 0.000 0.835 34 G HN -0.058 nan 8.290 nan 0.000 0.543 35 P HA -0.033 nan 4.420 nan 0.000 0.226 35 P C 0.576 177.799 177.300 -0.129 0.000 1.153 35 P CA 0.833 63.909 63.100 -0.040 0.000 0.777 35 P CB 0.186 31.770 31.700 -0.192 0.000 0.794 36 F N -0.439 119.589 119.950 0.131 0.000 2.639 36 F HA 0.279 4.800 4.527 -0.010 0.000 0.300 36 F C 1.604 177.432 175.800 0.046 0.000 1.109 36 F CA -0.375 57.679 58.000 0.090 0.000 1.335 36 F CB 0.009 39.038 39.000 0.048 0.000 1.014 36 F HN -0.290 nan 8.300 nan 0.000 0.537 37 R N 1.804 122.405 120.500 0.168 0.000 4.071 37 R HA 0.122 4.456 4.340 -0.010 0.000 0.220 37 R C -0.195 176.218 176.300 0.190 0.000 1.614 37 R CA -0.055 56.130 56.100 0.142 0.000 1.505 37 R CB -0.460 29.931 30.300 0.152 0.000 1.384 37 R HN 0.132 nan 8.270 nan 0.000 0.758 38 T N -0.761 113.862 114.554 0.115 0.000 2.743 38 T HA 0.216 4.560 4.350 -0.010 0.000 0.293 38 T C -0.384 174.458 174.700 0.237 0.000 0.945 38 T CA -0.481 61.737 62.100 0.197 0.000 1.030 38 T CB 0.727 69.512 68.868 -0.139 0.000 0.912 38 T HN 0.189 nan 8.240 nan 0.000 0.483 39 Y N 3.045 123.587 120.300 0.403 0.000 2.477 39 Y HA 0.369 4.913 4.550 -0.010 0.000 0.349 39 Y C 0.466 176.676 175.900 0.517 0.000 0.977 39 Y CA -1.308 57.004 58.100 0.353 0.000 1.214 39 Y CB 0.204 38.792 38.460 0.213 0.000 1.124 39 Y HN 0.654 nan 8.280 nan 0.000 0.521 40 F N 3.543 123.682 119.950 0.315 0.000 2.506 40 F HA 0.110 4.631 4.527 -0.011 0.000 0.351 40 F C 1.195 177.153 175.800 0.264 0.000 1.136 40 F CA 0.040 58.222 58.000 0.302 0.000 1.298 40 F CB 0.965 40.125 39.000 0.265 0.000 1.145 40 F HN 0.547 nan 8.300 nan 0.000 0.593 41 R N 0.776 121.477 120.500 0.336 0.000 2.191 41 R HA 0.228 4.562 4.340 -0.010 0.000 0.187 41 R C -0.619 175.780 176.300 0.164 0.000 1.078 41 R CA 0.091 56.300 56.100 0.182 0.000 1.139 41 R CB 0.472 30.806 30.300 0.058 0.000 1.120 41 R HN 0.583 nan 8.270 nan 0.000 0.536 42 E N 0.220 120.510 120.200 0.150 0.000 2.390 42 E HA 0.452 4.797 4.350 -0.010 0.000 0.277 42 E C -1.537 175.123 176.600 0.099 0.000 0.939 42 E CA -0.546 55.949 56.400 0.157 0.000 0.769 42 E CB 2.868 32.569 29.700 0.003 0.000 1.251 42 E HN -0.071 nan 8.360 nan 0.000 0.450 43 L N 1.281 122.543 121.223 0.065 0.000 2.401 43 L HA 0.647 4.981 4.340 -0.010 0.000 0.266 43 L C -1.093 175.669 176.870 -0.179 0.000 0.991 43 L CA -1.152 53.486 54.840 -0.337 0.000 0.818 43 L CB 2.147 43.725 42.059 -0.802 0.000 1.321 43 L HN 0.251 nan 8.230 nan 0.000 0.413 44 V N 2.450 122.168 119.914 -0.327 0.000 2.443 44 V HA 0.439 4.554 4.120 -0.010 0.000 0.293 44 V C -0.739 175.189 176.094 -0.276 0.000 1.021 44 V CA -0.433 61.799 62.300 -0.113 0.000 0.848 44 V CB 1.555 33.394 31.823 0.026 0.000 0.998 44 V HN 0.370 nan 8.190 nan 0.000 0.424 45 F N 2.669 122.598 119.950 -0.036 0.000 2.421 45 F HA 0.552 5.073 4.527 -0.011 0.000 0.337 45 F C 0.393 176.209 175.800 0.026 0.000 1.105 45 F CA -0.523 57.462 58.000 -0.026 0.000 1.049 45 F CB 1.377 40.370 39.000 -0.012 0.000 1.139 45 F HN 0.395 nan 8.300 nan 0.000 0.479 46 D N 2.804 123.324 120.400 0.200 0.000 2.440 46 D HA 0.170 4.804 4.640 -0.010 0.000 0.252 46 D C 0.076 176.464 176.300 0.146 0.000 1.180 46 D CA -0.377 53.711 54.000 0.145 0.000 0.894 46 D CB 0.999 41.859 40.800 0.100 0.000 1.111 46 D HN 0.486 nan 8.370 nan 0.000 0.544 47 D N 2.545 123.025 120.400 0.133 0.000 2.123 47 D HA -0.183 4.451 4.640 -0.010 0.000 0.196 47 D C 1.464 177.812 176.300 0.079 0.000 0.992 47 D CA 1.201 55.266 54.000 0.107 0.000 0.833 47 D CB 0.214 41.063 40.800 0.082 0.000 0.954 47 D HN 0.571 nan 8.370 nan 0.000 0.455 48 E N 0.453 120.694 120.200 0.067 0.000 2.051 48 E HA -0.116 4.228 4.350 -0.010 0.000 0.192 48 E C 1.863 178.492 176.600 0.048 0.000 0.991 48 E CA 0.913 57.343 56.400 0.050 0.000 0.799 48 E CB -0.018 29.708 29.700 0.045 0.000 0.748 48 E HN 0.264 nan 8.360 nan 0.000 0.449 49 K N -0.590 119.845 120.400 0.058 0.000 2.365 49 K HA 0.041 4.355 4.320 -0.010 0.000 0.197 49 K C 0.836 177.471 176.600 0.058 0.000 1.042 49 K CA 0.528 56.848 56.287 0.054 0.000 0.987 49 K CB 0.464 32.999 32.500 0.059 0.000 0.779 49 K HN 0.242 nan 8.250 nan 0.000 0.484 50 G N 2.779 111.627 108.800 0.080 0.000 2.256 50 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.272 50 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.272 50 G C 0.005 174.995 174.900 0.149 0.000 1.076 50 G CA 0.601 45.753 45.100 0.087 0.000 0.882 50 G HN 0.397 nan 8.290 nan 0.000 0.497 51 T N -3.631 111.034 114.554 0.185 0.000 2.901 51 T HA 0.792 5.136 4.350 -0.010 0.000 0.293 51 T C -0.675 174.095 174.700 0.117 0.000 1.084 51 T CA -0.601 61.617 62.100 0.196 0.000 1.008 51 T CB 3.213 72.149 68.868 0.112 0.000 1.170 51 T HN 1.000 nan 8.240 nan 0.000 0.509 52 V N 1.539 121.453 119.914 -0.000 0.000 2.577 52 V HA 0.436 4.550 4.120 -0.010 0.000 0.303 52 V C -1.035 174.842 176.094 -0.362 0.000 1.042 52 V CA -0.847 61.217 62.300 -0.394 0.000 0.872 52 V CB 1.892 33.280 31.823 -0.724 0.000 0.998 52 V HN 0.991 nan 8.190 nan 0.000 0.423 53 D N 4.071 124.226 120.400 -0.408 0.000 2.233 53 D HA 0.460 5.094 4.640 -0.010 0.000 0.240 53 D C -0.997 174.991 176.300 -0.521 0.000 1.074 53 D CA 0.004 53.855 54.000 -0.247 0.000 0.838 53 D CB 1.949 42.772 40.800 0.038 0.000 1.124 53 D HN 0.274 nan 8.370 nan 0.000 0.475 54 F N 1.894 121.549 119.950 -0.490 0.000 2.436 54 F HA 0.311 4.831 4.527 -0.011 0.000 0.340 54 F C -0.209 175.209 175.800 -0.636 0.000 1.113 54 F CA -0.726 56.944 58.000 -0.551 0.000 1.022 54 F CB 1.030 39.711 39.000 -0.532 0.000 1.128 54 F HN 0.221 nan 8.300 nan 0.000 0.466 55 Y N 4.397 124.635 120.300 -0.103 0.000 2.326 55 Y HA 0.549 5.094 4.550 -0.010 0.000 0.331 55 Y C -0.513 175.332 175.900 -0.090 0.000 0.962 55 Y CA -1.225 56.791 58.100 -0.140 0.000 1.167 55 Y CB 1.189 39.571 38.460 -0.131 0.000 1.148 55 Y HN 0.482 nan 8.280 nan 0.000 0.463 56 F N -1.292 118.626 119.950 -0.054 0.000 2.754 56 F HA 0.889 5.409 4.527 -0.011 0.000 0.320 56 F C -0.945 174.921 175.800 0.109 0.000 1.156 56 F CA -1.399 56.614 58.000 0.021 0.000 0.950 56 F CB 1.352 40.333 39.000 -0.033 0.000 1.388 56 F HN 0.115 nan 8.300 nan 0.000 0.485 57 S N 0.630 116.622 115.700 0.486 0.000 2.526 57 S HA 0.799 5.263 4.470 -0.010 0.000 0.293 57 S C -1.541 173.479 174.600 0.700 0.000 1.092 57 S CA -0.750 57.712 58.200 0.437 0.000 0.980 57 S CB 1.934 65.303 63.200 0.282 0.000 1.048 57 S HN 0.863 nan 8.310 nan 0.000 0.483 58 V N 2.729 123.016 119.914 0.622 0.000 2.932 58 V HA 0.542 4.656 4.120 -0.010 0.000 0.307 58 V C -1.272 174.927 176.094 0.175 0.000 1.147 58 V CA -0.804 61.795 62.300 0.498 0.000 0.951 58 V CB 2.062 34.131 31.823 0.409 0.000 1.031 58 V HN 0.841 nan 8.190 nan 0.000 0.426 59 K N 5.500 125.725 120.400 -0.292 0.000 2.258 59 K HA 0.535 4.849 4.320 -0.010 0.000 0.284 59 K C -0.621 175.819 176.600 -0.267 0.000 1.051 59 K CA -0.650 55.249 56.287 -0.647 0.000 0.923 59 K CB 0.706 32.469 32.500 -1.228 0.000 1.046 59 K HN 0.691 nan 8.250 nan 0.000 0.474 60 R N 4.102 124.491 120.500 -0.185 0.000 2.538 60 R HA 0.088 4.422 4.340 -0.010 0.000 0.292 60 R C -1.184 175.061 176.300 -0.091 0.000 1.008 60 R CA -0.133 55.910 56.100 -0.095 0.000 0.896 60 R CB 0.874 31.153 30.300 -0.035 0.000 1.187 60 R HN 0.861 nan 8.270 nan 0.000 0.440 61 D N 3.353 123.707 120.400 -0.077 0.000 2.723 61 D HA -0.175 4.459 4.640 -0.010 0.000 0.236 61 D C 0.678 176.933 176.300 -0.075 0.000 1.138 61 D CA 1.676 55.641 54.000 -0.059 0.000 0.676 61 D CB -0.914 39.864 40.800 -0.036 0.000 1.069 61 D HN 1.088 nan 8.370 nan 0.000 0.430 62 G N -0.255 108.475 108.800 -0.117 0.000 2.175 62 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.265 62 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.265 62 G C 0.235 175.045 174.900 -0.151 0.000 0.979 62 G CA 1.114 46.136 45.100 -0.130 0.000 0.663 62 G HN 0.497 nan 8.290 nan 0.000 0.533 63 K N -1.029 119.273 120.400 -0.164 0.000 2.378 63 K HA 0.432 4.746 4.320 -0.010 0.000 0.252 63 K C -0.658 175.865 176.600 -0.130 0.000 0.931 63 K CA -0.979 55.251 56.287 -0.095 0.000 0.794 63 K CB 1.465 33.962 32.500 -0.004 0.000 1.181 63 K HN 0.154 nan 8.250 nan 0.000 0.425 64 W N 3.120 124.446 121.300 0.043 0.000 2.266 64 W HA 0.163 4.819 4.660 -0.007 0.000 0.317 64 W C 0.323 176.872 176.519 0.050 0.000 1.310 64 W CA -0.203 57.170 57.345 0.047 0.000 1.207 64 W CB 0.669 30.145 29.460 0.027 0.000 1.199 64 W HN 0.043 nan 8.180 nan 0.000 0.544 65 K N 3.126 123.712 120.400 0.309 0.000 2.316 65 K HA 0.340 4.654 4.320 -0.010 0.000 0.251 65 K C -0.818 175.882 176.600 0.166 0.000 0.934 65 K CA -1.137 55.261 56.287 0.185 0.000 0.802 65 K CB 1.560 34.127 32.500 0.112 0.000 1.171 65 K HN 0.336 nan 8.250 nan 0.000 0.426 66 N N 1.057 119.810 118.700 0.089 0.000 2.426 66 N HA 0.352 5.086 4.740 -0.010 0.000 0.275 66 N C -0.759 174.695 175.510 -0.093 0.000 1.019 66 N CA -0.372 52.688 53.050 0.018 0.000 0.941 66 N CB 1.478 39.992 38.487 0.046 0.000 1.123 66 N HN 0.153 nan 8.380 nan 0.000 0.486 67 V N 1.692 121.406 119.914 -0.333 0.000 2.735 67 V HA 0.294 4.408 4.120 -0.010 0.000 0.310 67 V C -0.642 175.046 176.094 -0.675 0.000 1.061 67 V CA -0.771 61.209 62.300 -0.532 0.000 0.913 67 V CB 1.856 33.191 31.823 -0.813 0.000 1.005 67 V HN 0.723 nan 8.190 nan 0.000 0.428 68 H N 2.782 121.539 119.070 -0.521 0.000 2.529 68 H HA 0.808 5.358 4.556 -0.010 0.000 0.348 68 H C -1.554 173.531 175.328 -0.404 0.000 1.079 68 H CA -0.593 55.108 56.048 -0.579 0.000 1.198 68 H CB 1.878 31.387 29.762 -0.422 0.000 1.521 68 H HN 0.389 nan 8.280 nan 0.000 0.514 69 V N 5.875 125.287 119.914 -0.836 0.000 2.638 69 V HA 0.294 4.408 4.120 -0.010 0.000 0.306 69 V C -0.440 175.368 176.094 -0.477 0.000 1.052 69 V CA -1.016 60.943 62.300 -0.568 0.000 0.885 69 V CB 1.710 33.372 31.823 -0.269 0.000 0.999 69 V HN 0.790 nan 8.190 nan 0.000 0.424 70 K N 3.305 123.485 120.400 -0.366 0.000 2.265 70 K HA 0.809 5.123 4.320 -0.010 0.000 0.267 70 K C -0.383 176.259 176.600 0.069 0.000 0.994 70 K CA -0.312 55.912 56.287 -0.105 0.000 0.860 70 K CB 1.526 33.988 32.500 -0.064 0.000 1.099 70 K HN 0.871 nan 8.250 nan 0.000 0.448 71 A N 2.969 125.920 122.820 0.218 0.000 2.325 71 A HA 0.564 4.878 4.320 -0.010 0.000 0.333 71 A C -0.770 177.003 177.584 0.315 0.000 1.155 71 A CA -0.565 51.683 52.037 0.351 0.000 0.814 71 A CB 1.438 20.871 19.000 0.723 0.000 1.206 71 A HN 0.678 nan 8.150 nan 0.000 0.482 72 T N 1.751 116.451 114.554 0.245 0.000 2.824 72 T HA 0.376 4.720 4.350 -0.010 0.000 0.282 72 T C -0.151 174.525 174.700 -0.039 0.000 0.993 72 T CA -0.523 61.657 62.100 0.134 0.000 0.967 72 T CB 1.195 70.094 68.868 0.052 0.000 0.960 72 T HN 0.661 nan 8.240 nan 0.000 0.441 73 K N 2.524 122.775 120.400 -0.248 0.000 2.270 73 K HA 0.233 4.547 4.320 -0.010 0.000 0.276 73 K C 0.031 176.413 176.600 -0.362 0.000 1.023 73 K CA -0.268 55.597 56.287 -0.704 0.000 0.955 73 K CB 0.589 32.636 32.500 -0.754 0.000 0.975 73 K HN 0.569 nan 8.250 nan 0.000 0.471 74 Q N 1.899 121.482 119.800 -0.362 0.000 2.195 74 Q HA 0.088 4.422 4.340 -0.010 0.000 0.250 74 Q C 0.130 176.026 176.000 -0.173 0.000 0.988 74 Q CA -0.947 54.735 55.803 -0.202 0.000 0.911 74 Q CB 1.139 29.781 28.738 -0.159 0.000 1.258 74 Q HN 0.617 nan 8.270 nan 0.000 0.475 75 D N 1.280 121.615 120.400 -0.110 0.000 2.133 75 D HA -0.183 4.451 4.640 -0.010 0.000 0.195 75 D C 1.092 177.344 176.300 -0.079 0.000 0.997 75 D CA 1.715 55.666 54.000 -0.082 0.000 0.840 75 D CB -0.205 40.562 40.800 -0.054 0.000 0.947 75 D HN 0.620 nan 8.370 nan 0.000 0.452 76 D N -1.104 119.249 120.400 -0.079 0.000 2.392 76 D HA 0.055 4.689 4.640 -0.010 0.000 0.228 76 D C 1.560 177.817 176.300 -0.073 0.000 1.003 76 D CA 1.032 54.995 54.000 -0.061 0.000 0.917 76 D CB -0.267 40.505 40.800 -0.047 0.000 0.890 76 D HN 0.282 nan 8.370 nan 0.000 0.532 77 G N -0.453 108.270 108.800 -0.127 0.000 2.217 77 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.246 77 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.246 77 G C 0.602 175.375 174.900 -0.212 0.000 0.990 77 G CA 0.482 45.494 45.100 -0.148 0.000 0.627 77 G HN 0.812 nan 8.290 nan 0.000 0.522 78 T N -1.480 112.957 114.554 -0.194 0.000 2.788 78 T HA 0.630 4.974 4.350 -0.010 0.000 0.287 78 T C -0.115 174.338 174.700 -0.412 0.000 1.007 78 T CA -0.184 61.804 62.100 -0.187 0.000 1.005 78 T CB 1.668 70.467 68.868 -0.114 0.000 1.012 78 T HN 0.399 nan 8.240 nan 0.000 0.530 79 Y N -0.655 119.323 120.300 -0.536 0.000 2.485 79 Y HA 0.550 5.094 4.550 -0.009 0.000 0.345 79 Y C 0.087 175.726 175.900 -0.435 0.000 0.998 79 Y CA -1.161 56.569 58.100 -0.617 0.000 1.059 79 Y CB 2.212 39.937 38.460 -1.224 0.000 1.234 79 Y HN 0.743 nan 8.280 nan 0.000 0.461 80 V N -0.145 119.754 119.914 -0.024 0.000 2.628 80 V HA 1.051 5.165 4.120 -0.010 0.000 0.306 80 V C -0.646 175.545 176.094 0.162 0.000 1.045 80 V CA -0.944 61.391 62.300 0.058 0.000 0.905 80 V CB 1.235 33.069 31.823 0.019 0.000 0.997 80 V HN 0.977 nan 8.190 nan 0.000 0.436 81 A N 2.445 125.376 122.820 0.184 0.000 2.574 81 A HA 0.723 5.037 4.320 -0.010 0.000 0.297 81 A C -1.525 176.136 177.584 0.129 0.000 1.062 81 A CA -0.439 51.698 52.037 0.168 0.000 0.686 81 A CB 1.880 21.004 19.000 0.207 0.000 1.285 81 A HN 1.026 nan 8.150 nan 0.000 0.403 82 D N 0.358 120.815 120.400 0.097 0.000 2.373 82 D HA 0.538 5.172 4.640 -0.010 0.000 0.227 82 D C -1.446 174.942 176.300 0.147 0.000 1.091 82 D CA 0.491 54.544 54.000 0.088 0.000 0.840 82 D CB 0.418 41.245 40.800 0.046 0.000 1.060 82 D HN 0.488 nan 8.370 nan 0.000 0.502 83 Y N 3.209 123.509 120.300 -0.000 0.000 2.282 83 Y HA 0.172 4.716 4.550 -0.010 0.000 0.317 83 Y C -0.841 175.059 175.900 -0.001 0.000 1.236 83 Y CA -0.788 57.296 58.100 -0.027 0.000 1.134 83 Y CB 0.877 39.303 38.460 -0.057 0.000 1.267 83 Y HN 0.325 nan 8.280 nan 0.000 0.410 84 E N 3.451 123.300 120.200 -0.585 0.000 2.328 84 E HA -0.169 4.175 4.350 -0.010 0.000 0.233 84 E C 0.499 177.020 176.600 -0.132 0.000 1.219 84 E CA 1.838 57.976 56.400 -0.437 0.000 0.717 84 E CB -1.348 27.959 29.700 -0.655 0.000 1.210 84 E HN 1.527 nan 8.360 nan 0.000 0.381 85 G N -0.742 108.010 108.800 -0.079 0.000 2.396 85 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.254 85 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.254 85 G C -0.910 174.007 174.900 0.029 0.000 1.248 85 G CA -0.379 44.709 45.100 -0.020 0.000 1.033 85 G HN 0.116 nan 8.290 nan 0.000 0.502 86 Q N 0.386 120.209 119.800 0.037 0.000 2.230 86 Q HA 0.573 4.907 4.340 -0.010 0.000 0.253 86 Q C -0.479 175.568 176.000 0.078 0.000 0.919 86 Q CA -0.743 55.092 55.803 0.054 0.000 0.908 86 Q CB 1.415 30.171 28.738 0.030 0.000 1.245 86 Q HN 0.510 nan 8.270 nan 0.000 0.437 87 N N 0.802 119.566 118.700 0.106 0.000 2.225 87 N HA 0.453 5.187 4.740 -0.010 0.000 0.298 87 N C -1.531 174.055 175.510 0.126 0.000 1.076 87 N CA -0.389 52.737 53.050 0.126 0.000 0.792 87 N CB 2.474 41.083 38.487 0.202 0.000 1.498 87 N HN 0.180 nan 8.380 nan 0.000 0.474 88 V N 2.874 122.841 119.914 0.088 0.000 2.443 88 V HA 0.497 4.611 4.120 -0.010 0.000 0.293 88 V C -0.801 175.348 176.094 0.092 0.000 1.021 88 V CA -0.760 61.568 62.300 0.046 0.000 0.848 88 V CB 0.458 32.273 31.823 -0.013 0.000 0.998 88 V HN 0.597 nan 8.190 nan 0.000 0.424 89 F N 2.724 122.689 119.950 0.025 0.000 2.579 89 F HA 0.849 5.370 4.527 -0.009 0.000 0.324 89 F C -0.583 175.286 175.800 0.114 0.000 1.058 89 F CA -1.078 56.928 58.000 0.010 0.000 0.944 89 F CB 1.742 40.744 39.000 0.004 0.000 1.245 89 F HN 0.234 nan 8.300 nan 0.000 0.477 90 K N 3.334 123.896 120.400 0.270 0.000 2.397 90 K HA 0.491 4.805 4.320 -0.010 0.000 0.253 90 K C -1.334 175.459 176.600 0.321 0.000 0.932 90 K CA -0.613 55.809 56.287 0.226 0.000 0.795 90 K CB 2.120 34.731 32.500 0.186 0.000 1.159 90 K HN 0.851 nan 8.250 nan 0.000 0.424 91 I N 4.658 125.407 120.570 0.298 0.000 2.337 91 I HA 0.022 4.186 4.170 -0.010 0.000 0.291 91 I C 1.359 177.602 176.117 0.210 0.000 1.046 91 I CA -0.267 61.199 61.300 0.277 0.000 1.324 91 I CB 1.353 39.513 38.000 0.266 0.000 1.409 91 I HN 0.369 nan 8.210 nan 0.000 0.494 92 V N 4.088 124.122 119.914 0.199 0.000 2.725 92 V HA -0.003 4.111 4.120 -0.010 0.000 0.247 92 V C 0.806 176.977 176.094 0.129 0.000 1.058 92 V CA 0.912 63.303 62.300 0.151 0.000 1.080 92 V CB 0.408 32.315 31.823 0.139 0.000 0.713 92 V HN 0.774 nan 8.190 nan 0.000 0.465 93 S N -0.367 115.422 115.700 0.149 0.000 2.543 93 S HA 0.695 5.159 4.470 -0.010 0.000 0.271 93 S C -1.912 172.787 174.600 0.164 0.000 1.148 93 S CA -0.439 57.842 58.200 0.135 0.000 0.914 93 S CB 1.668 64.941 63.200 0.123 0.000 1.096 93 S HN 0.156 nan 8.310 nan 0.000 0.471 94 L N 4.023 125.331 121.223 0.141 0.000 2.526 94 L HA 0.878 5.212 4.340 -0.010 0.000 0.263 94 L C -0.637 176.310 176.870 0.128 0.000 0.943 94 L CA 0.289 55.223 54.840 0.157 0.000 0.859 94 L CB 1.844 43.969 42.059 0.110 0.000 1.313 94 L HN 0.859 nan 8.230 nan 0.000 0.406 95 S N 3.405 119.213 115.700 0.180 0.000 2.776 95 S HA 0.500 4.964 4.470 -0.010 0.000 0.292 95 S C 0.697 175.396 174.600 0.164 0.000 1.187 95 S CA -0.335 57.938 58.200 0.121 0.000 0.834 95 S CB 1.294 64.537 63.200 0.071 0.000 1.199 95 S HN 0.807 nan 8.310 nan 0.000 0.514 96 R N -0.017 120.535 120.500 0.086 0.000 2.200 96 R HA -0.077 4.257 4.340 -0.010 0.000 0.234 96 R C 1.554 177.870 176.300 0.027 0.000 1.127 96 R CA 2.218 58.353 56.100 0.058 0.000 0.989 96 R CB -0.656 29.654 30.300 0.016 0.000 0.869 96 R HN 0.875 nan 8.270 nan 0.000 0.459 97 T N -4.455 110.153 114.554 0.090 0.000 2.958 97 T HA 0.199 4.543 4.350 -0.010 0.000 0.256 97 T C 0.433 175.370 174.700 0.395 0.000 0.983 97 T CA -0.378 61.793 62.100 0.119 0.000 0.924 97 T CB 0.129 69.111 68.868 0.191 0.000 1.136 97 T HN 0.212 nan 8.240 nan 0.000 0.506 98 H N -0.099 119.100 119.070 0.215 0.000 2.946 98 H HA 0.717 5.267 4.556 -0.010 0.000 0.365 98 H C -1.924 173.715 175.328 0.518 0.000 1.197 98 H CA -1.286 54.988 56.048 0.376 0.000 1.131 98 H CB 2.601 32.487 29.762 0.207 0.000 1.849 98 H HN 0.098 nan 8.280 nan 0.000 0.555 99 L N 1.765 123.364 121.223 0.627 0.000 2.470 99 L HA 0.417 4.752 4.340 -0.010 0.000 0.268 99 L C -1.796 175.306 176.870 0.387 0.000 0.964 99 L CA -0.579 54.512 54.840 0.418 0.000 0.839 99 L CB 1.672 43.862 42.059 0.219 0.000 1.276 99 L HN 0.384 nan 8.230 nan 0.000 0.403 100 V N 4.465 124.554 119.914 0.291 0.000 2.448 100 V HA 0.988 5.102 4.120 -0.010 0.000 0.295 100 V C 0.087 176.331 176.094 0.250 0.000 1.025 100 V CA 0.067 62.506 62.300 0.231 0.000 0.859 100 V CB 1.147 33.070 31.823 0.167 0.000 0.988 100 V HN 1.081 nan 8.190 nan 0.000 0.431 101 A N 3.168 126.152 122.820 0.272 0.000 2.515 101 A HA 0.794 5.109 4.320 -0.010 0.000 0.296 101 A C -1.188 176.568 177.584 0.286 0.000 1.094 101 A CA -0.611 51.604 52.037 0.297 0.000 0.718 101 A CB 1.789 20.984 19.000 0.325 0.000 1.307 101 A HN 0.974 nan 8.150 nan 0.000 0.408 102 H N 2.083 121.257 119.070 0.174 0.000 2.547 102 H HA 0.467 5.017 4.556 -0.010 0.000 0.342 102 H C -1.389 174.027 175.328 0.147 0.000 1.048 102 H CA -0.476 55.641 56.048 0.116 0.000 1.204 102 H CB 1.115 30.931 29.762 0.090 0.000 1.493 102 H HN 0.771 nan 8.280 nan 0.000 0.511 103 N N 5.656 124.278 118.700 -0.131 0.000 2.284 103 N HA 0.272 5.006 4.740 -0.010 0.000 0.300 103 N C -1.191 174.135 175.510 -0.306 0.000 1.047 103 N CA -0.577 52.371 53.050 -0.170 0.000 0.821 103 N CB 1.881 40.320 38.487 -0.080 0.000 1.337 103 N HN 0.546 nan 8.380 nan 0.000 0.482 104 I N 2.622 123.046 120.570 -0.243 0.000 2.362 104 I HA 0.251 4.415 4.170 -0.010 0.000 0.289 104 I C -0.153 175.901 176.117 -0.105 0.000 0.994 104 I CA -0.746 60.448 61.300 -0.176 0.000 1.158 104 I CB 1.563 39.479 38.000 -0.139 0.000 1.315 104 I HN 0.441 nan 8.210 nan 0.000 0.451 105 N N 6.106 124.729 118.700 -0.129 0.000 2.321 105 N HA 0.517 5.252 4.740 -0.010 0.000 0.299 105 N C -1.744 173.744 175.510 -0.038 0.000 1.048 105 N CA -0.359 52.645 53.050 -0.077 0.000 0.836 105 N CB 2.571 40.947 38.487 -0.186 0.000 1.269 105 N HN 0.263 nan 8.380 nan 0.000 0.486 106 V N 3.268 123.183 119.914 0.002 0.000 2.409 106 V HA 0.154 4.268 4.120 -0.010 0.000 0.290 106 V C -0.234 175.866 176.094 0.010 0.000 1.017 106 V CA -0.837 61.465 62.300 0.004 0.000 0.841 106 V CB 1.165 32.991 31.823 0.004 0.000 1.003 106 V HN 0.819 nan 8.190 nan 0.000 0.426 107 D N 4.837 125.243 120.400 0.010 0.000 2.414 107 D HA 0.121 4.755 4.640 -0.010 0.000 0.259 107 D C 1.256 177.515 176.300 -0.067 0.000 1.269 107 D CA -0.642 53.349 54.000 -0.016 0.000 1.028 107 D CB 0.652 41.453 40.800 0.001 0.000 1.093 107 D HN 0.436 nan 8.370 nan 0.000 0.545 108 K N -0.769 119.528 120.400 -0.171 0.000 2.442 108 K HA -0.185 4.129 4.320 -0.010 0.000 0.198 108 K C 0.422 176.846 176.600 -0.292 0.000 1.044 108 K CA 1.089 57.222 56.287 -0.256 0.000 0.948 108 K CB -0.410 31.878 32.500 -0.353 0.000 0.762 108 K HN 0.462 nan 8.250 nan 0.000 0.472 109 H N -0.219 118.849 119.070 -0.003 0.000 2.652 109 H HA 0.184 4.734 4.556 -0.010 0.000 0.274 109 H C 1.070 176.397 175.328 -0.002 0.000 1.021 109 H CA 0.481 56.528 56.048 -0.003 0.000 1.187 109 H CB 1.029 30.789 29.762 -0.002 0.000 1.505 109 H HN 0.525 nan 8.280 nan 0.000 0.530 110 G N 1.420 110.267 108.800 0.077 0.000 2.159 110 G HA2 -0.291 3.664 3.960 -0.010 0.000 0.256 110 G HA3 -0.291 3.664 3.960 -0.010 0.000 0.256 110 G C 0.345 175.272 174.900 0.046 0.000 0.977 110 G CA 0.362 45.492 45.100 0.049 0.000 0.652 110 G HN 0.498 nan 8.290 nan 0.000 0.531 111 Q N 0.753 120.589 119.800 0.061 0.000 2.286 111 Q HA 0.547 4.881 4.340 -0.010 0.000 0.257 111 Q C -0.041 175.972 176.000 0.021 0.000 0.941 111 Q CA 0.201 56.030 55.803 0.044 0.000 0.912 111 Q CB 0.745 29.521 28.738 0.062 0.000 1.192 111 Q HN 0.210 nan 8.270 nan 0.000 0.410 112 T N 2.942 117.501 114.554 0.008 0.000 2.795 112 T HA 0.466 4.810 4.350 -0.010 0.000 0.282 112 T C -0.964 173.722 174.700 -0.024 0.000 0.980 112 T CA -0.205 61.889 62.100 -0.009 0.000 1.012 112 T CB 0.943 69.808 68.868 -0.004 0.000 0.936 112 T HN 0.645 nan 8.240 nan 0.000 0.457 113 T N 5.179 119.698 114.554 -0.057 0.000 2.886 113 T HA 0.441 4.785 4.350 -0.010 0.000 0.292 113 T C -0.960 173.673 174.700 -0.112 0.000 1.012 113 T CA -0.803 61.245 62.100 -0.086 0.000 0.982 113 T CB 1.525 70.312 68.868 -0.136 0.000 1.018 113 T HN 0.622 nan 8.240 nan 0.000 0.451 114 E N 2.234 122.396 120.200 -0.064 0.000 2.183 114 E HA 0.622 4.966 4.350 -0.010 0.000 0.271 114 E C -1.141 175.439 176.600 -0.032 0.000 0.919 114 E CA -0.792 55.599 56.400 -0.015 0.000 0.781 114 E CB 1.913 31.688 29.700 0.125 0.000 1.140 114 E HN 0.289 nan 8.360 nan 0.000 0.402 115 L N 1.221 122.424 121.223 -0.033 0.000 2.354 115 L HA 0.492 4.826 4.340 -0.010 0.000 0.264 115 L C -0.027 176.890 176.870 0.080 0.000 1.008 115 L CA -0.646 54.172 54.840 -0.038 0.000 0.819 115 L CB 2.156 44.113 42.059 -0.170 0.000 1.339 115 L HN 0.567 nan 8.230 nan 0.000 0.420 116 T N -2.476 112.102 114.554 0.039 0.000 2.908 116 T HA 1.005 5.349 4.350 -0.010 0.000 0.290 116 T C -0.510 174.183 174.700 -0.012 0.000 1.034 116 T CA -0.438 61.694 62.100 0.054 0.000 1.010 116 T CB 2.046 70.920 68.868 0.010 0.000 1.068 116 T HN 0.829 nan 8.240 nan 0.000 0.481 117 E N 0.734 120.925 120.200 -0.015 0.000 2.372 117 E HA 0.649 4.993 4.350 -0.010 0.000 0.279 117 E C -1.954 174.430 176.600 -0.360 0.000 0.946 117 E CA -1.024 55.221 56.400 -0.258 0.000 0.769 117 E CB 1.708 nan 29.700 nan 0.000 1.230 117 E HN 1.072 nan 8.360 nan 0.000 0.442 118 L N 1.878 122.702 121.223 -0.664 0.000 2.349 118 L HA 0.914 5.248 4.340 -0.010 0.000 0.278 118 L C -1.792 174.598 176.870 -0.801 0.000 0.996 118 L CA -0.848 53.741 54.840 -0.417 0.000 0.825 118 L CB 0.792 42.785 42.059 -0.110 0.000 1.243 118 L HN 0.627 nan 8.230 nan 0.000 0.412 119 F N 4.246 124.202 119.950 0.009 0.000 2.563 119 F HA 0.752 5.273 4.527 -0.011 0.000 0.316 119 F C -0.211 175.717 175.800 0.213 0.000 1.076 119 F CA -0.963 57.075 58.000 0.063 0.000 0.921 119 F CB 2.160 41.212 39.000 0.087 0.000 1.209 119 F HN 0.315 nan 8.300 nan 0.000 0.462 120 V N 2.590 122.680 119.914 0.292 0.000 2.769 120 V HA 0.523 4.637 4.120 -0.010 0.000 0.312 120 V C -0.976 175.026 176.094 -0.152 0.000 1.061 120 V CA -0.819 61.465 62.300 -0.026 0.000 0.931 120 V CB 1.972 33.614 31.823 -0.301 0.000 1.010 120 V HN 0.797 nan 8.190 nan 0.000 0.433 121 K N 4.387 124.377 120.400 -0.683 0.000 2.143 121 K HA 0.555 4.869 4.320 -0.010 0.000 0.272 121 K C -1.414 174.899 176.600 -0.478 0.000 1.001 121 K CA -0.700 54.941 56.287 -1.077 0.000 0.915 121 K CB 1.304 32.823 32.500 -1.635 0.000 1.047 121 K HN 0.575 nan 8.250 nan 0.000 0.458 122 L N 4.349 125.357 121.223 -0.358 0.000 2.255 122 L HA 0.268 4.602 4.340 -0.010 0.000 0.289 122 L C -0.400 176.364 176.870 -0.177 0.000 1.046 122 L CA -0.055 54.670 54.840 -0.192 0.000 0.816 122 L CB 0.805 42.797 42.059 -0.113 0.000 1.197 122 L HN 0.543 nan 8.230 nan 0.000 0.427 123 N N 2.936 121.550 118.700 -0.143 0.000 2.419 123 N HA 0.392 5.126 4.740 -0.010 0.000 0.277 123 N C -1.009 174.462 175.510 -0.066 0.000 1.006 123 N CA -0.292 52.697 53.050 -0.103 0.000 0.923 123 N CB 2.499 40.932 38.487 -0.091 0.000 1.140 123 N HN 0.133 nan 8.380 nan 0.000 0.488 124 V N 2.203 122.090 119.914 -0.046 0.000 2.334 124 V HA 0.201 4.315 4.120 -0.010 0.000 0.281 124 V C 0.201 176.291 176.094 -0.006 0.000 1.016 124 V CA -0.718 61.564 62.300 -0.030 0.000 0.832 124 V CB 1.438 33.245 31.823 -0.025 0.000 0.999 124 V HN 0.498 nan 8.190 nan 0.000 0.439 125 E N 2.684 122.883 120.200 -0.002 0.000 2.343 125 E HA 0.237 4.581 4.350 -0.010 0.000 0.269 125 E C 0.658 177.280 176.600 0.037 0.000 1.047 125 E CA -0.251 56.157 56.400 0.014 0.000 0.874 125 E CB 1.025 30.730 29.700 0.008 0.000 1.033 125 E HN 0.591 nan 8.360 nan 0.000 0.409 126 D N 2.223 122.650 120.400 0.045 0.000 2.116 126 D HA -0.237 4.397 4.640 -0.010 0.000 0.193 126 D C 1.459 177.806 176.300 0.078 0.000 0.998 126 D CA 1.730 55.770 54.000 0.067 0.000 0.836 126 D CB -0.028 40.804 40.800 0.054 0.000 0.951 126 D HN 0.725 nan 8.370 nan 0.000 0.449 127 E N 0.653 120.887 120.200 0.058 0.000 2.204 127 E HA -0.179 4.165 4.350 -0.010 0.000 0.195 127 E C 1.044 177.685 176.600 0.068 0.000 0.990 127 E CA 1.128 57.564 56.400 0.059 0.000 0.821 127 E CB -0.115 29.608 29.700 0.039 0.000 0.750 127 E HN 0.194 nan 8.360 nan 0.000 0.477 128 D N 1.166 121.601 120.400 0.058 0.000 2.149 128 D HA -0.045 4.589 4.640 -0.010 0.000 0.201 128 D C 2.206 178.562 176.300 0.094 0.000 0.972 128 D CA 0.677 54.709 54.000 0.054 0.000 0.835 128 D CB -0.084 40.727 40.800 0.019 0.000 0.966 128 D HN 0.257 nan 8.370 nan 0.000 0.476 129 L N 0.707 122.002 121.223 0.121 0.000 2.056 129 L HA -0.165 4.169 4.340 -0.010 0.000 0.207 129 L C 2.472 179.544 176.870 0.338 0.000 1.078 129 L CA 0.949 55.916 54.840 0.212 0.000 0.749 129 L CB -0.189 42.028 42.059 0.265 0.000 0.901 129 L HN -0.069 nan 8.230 nan 0.000 0.433 130 E N 0.840 121.195 120.200 0.258 0.000 2.077 130 E HA -0.218 4.126 4.350 -0.010 0.000 0.193 130 E C 2.058 178.771 176.600 0.188 0.000 0.989 130 E CA 1.543 58.089 56.400 0.244 0.000 0.800 130 E CB 0.037 29.824 29.700 0.145 0.000 0.746 130 E HN 0.259 nan 8.360 nan 0.000 0.452 131 K N -0.738 119.741 120.400 0.131 0.000 2.057 131 K HA -0.126 4.188 4.320 -0.010 0.000 0.207 131 K C 2.087 178.724 176.600 0.062 0.000 1.049 131 K CA 1.338 57.674 56.287 0.082 0.000 0.931 131 K CB -0.393 32.145 32.500 0.064 0.000 0.714 131 K HN 0.166 nan 8.250 nan 0.000 0.440 132 F N 0.105 120.017 119.950 -0.063 0.000 2.102 132 F HA -0.179 4.339 4.527 -0.015 0.000 0.298 132 F C 1.570 177.254 175.800 -0.194 0.000 1.105 132 F CA 1.398 59.283 58.000 -0.191 0.000 1.239 132 F CB -0.351 38.438 39.000 -0.353 0.000 0.991 132 F HN 0.055 nan 8.300 nan 0.000 0.474 133 W N 0.624 121.839 121.300 -0.141 0.000 2.402 133 W HA -0.113 4.546 4.660 -0.003 0.000 0.286 133 W C 2.494 178.888 176.519 -0.209 0.000 1.221 133 W CA 1.008 58.215 57.345 -0.230 0.000 1.257 133 W CB -0.344 29.110 29.460 -0.010 0.000 1.120 133 W HN -0.074 nan 8.180 nan 0.000 0.551 134 K N 0.939 121.384 120.400 0.076 0.000 2.025 134 K HA -0.180 4.134 4.320 -0.010 0.000 0.207 134 K C 1.854 178.424 176.600 -0.051 0.000 1.049 134 K CA 1.448 57.750 56.287 0.025 0.000 0.933 134 K CB -0.995 31.524 32.500 0.032 0.000 0.714 134 K HN 0.092 nan 8.250 nan 0.000 0.438 135 L N 0.832 121.987 121.223 -0.114 0.000 2.042 135 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 135 L C 1.811 178.567 176.870 -0.189 0.000 1.076 135 L CA 2.212 56.970 54.840 -0.138 0.000 0.749 135 L CB -1.045 40.924 42.059 -0.150 0.000 0.893 135 L HN 0.293 nan 8.230 nan 0.000 0.432 136 T N 0.178 114.529 114.554 -0.338 0.000 2.746 136 T HA -0.182 4.162 4.350 -0.010 0.000 0.267 136 T C 1.580 176.218 174.700 -0.103 0.000 1.039 136 T CA 1.610 63.522 62.100 -0.312 0.000 1.142 136 T CB -0.298 68.226 68.868 -0.572 0.000 0.866 136 T HN 0.706 nan 8.240 nan 0.000 0.444 137 E N 1.188 121.364 120.200 -0.040 0.000 2.208 137 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 137 E C 1.352 177.943 176.600 -0.015 0.000 0.988 137 E CA 1.025 57.426 56.400 0.002 0.000 0.828 137 E CB -0.255 29.462 29.700 0.028 0.000 0.763 137 E HN 0.305 nan 8.360 nan 0.000 0.478 138 D N 1.423 121.804 120.400 -0.030 0.000 2.178 138 D HA -0.089 4.545 4.640 -0.010 0.000 0.201 138 D C 1.391 177.676 176.300 -0.025 0.000 0.980 138 D CA 0.946 54.931 54.000 -0.025 0.000 0.842 138 D CB 0.036 40.818 40.800 -0.030 0.000 0.948 138 D HN 0.059 nan 8.370 nan 0.000 0.472 139 K N -0.180 120.198 120.400 -0.037 0.000 2.458 139 K HA 0.182 4.496 4.320 -0.010 0.000 0.194 139 K C 1.045 177.635 176.600 -0.017 0.000 1.024 139 K CA 0.306 56.575 56.287 -0.029 0.000 1.108 139 K CB 0.244 32.719 32.500 -0.041 0.000 0.846 139 K HN 0.142 nan 8.250 nan 0.000 0.518 140 G N 2.054 110.848 108.800 -0.011 0.000 2.221 140 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.265 140 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.265 140 G C 0.008 174.912 174.900 0.007 0.000 1.041 140 G CA -0.043 45.056 45.100 -0.000 0.000 0.807 140 G HN 0.328 nan 8.290 nan 0.000 0.502 141 I N 0.839 121.414 120.570 0.008 0.000 2.325 141 I HA 0.206 4.370 4.170 -0.010 0.000 0.291 141 I C 0.433 176.583 176.117 0.055 0.000 1.019 141 I CA -0.722 60.593 61.300 0.025 0.000 1.302 141 I CB 1.067 39.074 38.000 0.011 0.000 1.401 141 I HN 0.086 nan 8.210 nan 0.000 0.485 142 D N 6.189 126.624 120.400 0.059 0.000 2.382 142 D HA 0.023 4.657 4.640 -0.010 0.000 0.245 142 D C 0.891 177.263 176.300 0.120 0.000 1.120 142 D CA 0.026 54.068 54.000 0.069 0.000 0.890 142 D CB 1.217 42.045 40.800 0.048 0.000 1.201 142 D HN 0.461 nan 8.370 nan 0.000 0.433 143 K N 2.141 122.623 120.400 0.137 0.000 2.281 143 K HA -0.172 4.142 4.320 -0.010 0.000 0.203 143 K C 1.728 178.439 176.600 0.184 0.000 1.046 143 K CA 1.015 57.435 56.287 0.222 0.000 0.938 143 K CB 0.062 32.613 32.500 0.085 0.000 0.737 143 K HN 0.471 nan 8.250 nan 0.000 0.458 144 K N -0.000 120.464 120.400 0.106 0.000 2.432 144 K HA -0.034 4.280 4.320 -0.010 0.000 0.196 144 K C 0.530 177.182 176.600 0.086 0.000 1.038 144 K CA 1.008 57.344 56.287 0.081 0.000 0.986 144 K CB -0.005 32.523 32.500 0.046 0.000 0.782 144 K HN 0.108 nan 8.250 nan 0.000 0.485 145 N N 1.182 119.944 118.700 0.103 0.000 2.376 145 N HA 0.103 4.837 4.740 -0.010 0.000 0.249 145 N C -1.423 174.162 175.510 0.126 0.000 1.140 145 N CA -0.406 52.700 53.050 0.093 0.000 0.870 145 N CB 1.078 39.609 38.487 0.074 0.000 1.124 145 N HN -0.077 nan 8.380 nan 0.000 0.505 146 V N 1.306 121.319 119.914 0.165 0.000 2.540 146 V HA 0.369 4.483 4.120 -0.010 0.000 0.302 146 V C -0.005 176.183 176.094 0.157 0.000 1.035 146 V CA -0.803 61.620 62.300 0.204 0.000 0.873 146 V CB 2.158 34.171 31.823 0.317 0.000 0.992 146 V HN -0.198 nan 8.190 nan 0.000 0.428 147 V N 3.706 123.705 119.914 0.142 0.000 2.483 147 V HA 0.376 4.490 4.120 -0.010 0.000 0.295 147 V C 0.127 176.253 176.094 0.054 0.000 1.035 147 V CA -0.663 61.643 62.300 0.009 0.000 0.896 147 V CB 1.743 33.446 31.823 -0.200 0.000 0.986 147 V HN 0.947 nan 8.190 nan 0.000 0.447 148 N N 2.626 121.308 118.700 -0.031 0.000 2.558 148 N HA 0.310 5.044 4.740 -0.010 0.000 0.233 148 N C 0.327 175.819 175.510 -0.031 0.000 1.038 148 N CA -0.385 52.685 53.050 0.033 0.000 0.934 148 N CB 0.351 38.860 38.487 0.037 0.000 1.175 148 N HN 0.544 nan 8.380 nan 0.000 0.512 149 F N 2.056 121.970 119.950 -0.060 0.000 2.259 149 F HA -0.037 4.487 4.527 -0.005 0.000 0.298 149 F C 1.773 177.546 175.800 -0.046 0.000 1.088 149 F CA 0.126 58.093 58.000 -0.055 0.000 1.358 149 F CB -0.093 38.862 39.000 -0.074 0.000 1.040 149 F HN 0.487 nan 8.300 nan 0.000 0.505 150 L N 0.322 121.624 121.223 0.132 0.000 2.046 150 L HA -0.139 4.195 4.340 -0.010 0.000 0.208 150 L C 2.207 179.114 176.870 0.062 0.000 1.077 150 L CA 1.892 56.771 54.840 0.065 0.000 0.747 150 L CB -0.717 41.361 42.059 0.031 0.000 0.896 150 L HN -0.026 nan 8.230 nan 0.000 0.432 151 E N -0.350 119.895 120.200 0.075 0.000 2.208 151 E HA -0.122 4.222 4.350 -0.010 0.000 0.193 151 E C 1.918 178.624 176.600 0.176 0.000 0.988 151 E CA 0.600 57.089 56.400 0.149 0.000 0.828 151 E CB -0.376 29.379 29.700 0.093 0.000 0.763 151 E HN 0.564 nan 8.360 nan 0.000 0.478 152 N N 1.305 120.031 118.700 0.043 0.000 2.106 152 N HA -0.121 4.613 4.740 -0.010 0.000 0.188 152 N C 1.647 177.153 175.510 -0.006 0.000 1.029 152 N CA 0.860 53.906 53.050 -0.007 0.000 0.848 152 N CB -0.195 38.228 38.487 -0.105 0.000 1.007 152 N HN 0.329 nan 8.380 nan 0.000 0.423 153 E N 0.403 120.600 120.200 -0.004 0.000 2.153 153 E HA -0.047 4.297 4.350 -0.010 0.000 0.194 153 E C 1.114 177.682 176.600 -0.054 0.000 0.988 153 E CA 0.605 56.983 56.400 -0.036 0.000 0.811 153 E CB -0.212 29.482 29.700 -0.011 0.000 0.746 153 E HN 0.486 nan 8.360 nan 0.000 0.466 154 N N -0.273 118.394 118.700 -0.057 0.000 2.494 154 N HA -0.063 4.671 4.740 -0.010 0.000 0.182 154 N C -0.144 175.069 175.510 -0.495 0.000 1.076 154 N CA 0.312 53.222 53.050 -0.233 0.000 0.908 154 N CB 0.201 38.517 38.487 -0.284 0.000 0.967 154 N HN 0.158 nan 8.380 nan 0.000 0.449 155 H N -0.594 118.443 119.070 -0.055 0.000 2.439 155 H HA 0.237 4.786 4.556 -0.011 0.000 0.228 155 H C -2.211 173.080 175.328 -0.062 0.000 1.423 155 H CA -1.437 54.579 56.048 -0.053 0.000 1.386 155 H CB 0.652 30.381 29.762 -0.056 0.000 1.641 155 H HN 0.170 nan 8.280 nan 0.000 0.508 156 P HA 0.183 nan 4.420 nan 0.000 0.297 156 P C -0.188 177.088 177.300 -0.040 0.000 1.303 156 P CA -0.081 62.936 63.100 -0.140 0.000 0.753 156 P CB 1.708 33.287 31.700 -0.201 0.000 1.281 157 H N -5.052 114.009 119.070 -0.015 0.000 2.905 157 H HA 0.903 5.453 4.556 -0.009 0.000 0.280 157 H C -2.702 172.654 175.328 0.047 0.000 1.445 157 H CA -0.858 55.204 56.048 0.023 0.000 1.165 157 H CB -0.155 29.618 29.762 0.019 0.000 1.857 157 H HN 0.765 nan 8.280 nan 0.000 0.567 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 nan 63.100 nan 0.000 0.800 158 P CB 0.000 nan 31.700 nan 0.000 0.726