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 2fjf_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 2.787 123.370 120.570 0.023 0.000 2.452 2 I HA 0.104 4.274 4.170 0.000 0.000 0.287 2 I C 0.618 176.747 176.117 0.019 0.000 1.079 2 I CA 0.020 61.335 61.300 0.025 0.000 1.387 2 I CB 0.570 38.587 38.000 0.028 0.000 1.404 2 I HN 0.141 nan 8.210 nan 0.000 0.522 3 Q N 6.847 126.663 119.800 0.027 0.000 2.235 3 Q HA 0.504 4.844 4.340 0.000 0.000 0.250 3 Q C -0.819 175.198 176.000 0.028 0.000 0.909 3 Q CA -0.672 55.150 55.803 0.031 0.000 0.910 3 Q CB 2.123 30.883 28.738 0.038 0.000 1.223 3 Q HN 0.473 nan 8.270 nan 0.000 0.432 4 M N 2.083 121.701 119.600 0.029 0.000 2.181 4 M HA 0.341 4.821 4.480 0.000 0.000 0.323 4 M C -0.750 175.582 176.300 0.054 0.000 1.004 4 M CA -0.398 54.914 55.300 0.021 0.000 0.941 4 M CB 1.401 33.983 32.600 -0.031 0.000 1.579 4 M HN 0.403 nan 8.290 nan 0.000 0.427 5 T N 3.359 117.952 114.554 0.065 0.000 2.770 5 T HA 0.467 4.817 4.350 0.000 0.000 0.283 5 T C 0.004 174.763 174.700 0.098 0.000 0.988 5 T CA -0.503 61.645 62.100 0.079 0.000 0.957 5 T CB 1.562 70.473 68.868 0.072 0.000 0.930 5 T HN 0.509 nan 8.240 nan 0.000 0.443 6 Q N 1.489 121.354 119.800 0.109 0.000 2.214 6 Q HA 0.685 5.025 4.340 0.000 0.000 0.251 6 Q C -0.507 175.569 176.000 0.128 0.000 0.936 6 Q CA -0.625 55.264 55.803 0.143 0.000 0.894 6 Q CB 1.724 30.557 28.738 0.158 0.000 1.252 6 Q HN 0.601 nan 8.270 nan 0.000 0.448 7 S N 1.735 117.522 115.700 0.144 0.000 2.546 7 S HA 0.601 5.071 4.470 0.000 0.000 0.272 7 S C -2.688 171.977 174.600 0.108 0.000 1.140 7 S CA -1.387 56.879 58.200 0.109 0.000 0.920 7 S CB 1.365 64.619 63.200 0.091 0.000 1.083 7 S HN 0.367 nan 8.310 nan 0.000 0.476 8 P HA 0.405 nan 4.420 nan 0.000 0.284 8 P C 0.393 177.743 177.300 0.083 0.000 1.292 8 P CA -0.442 62.703 63.100 0.076 0.000 0.800 8 P CB 0.778 32.516 31.700 0.062 0.000 1.188 9 S N -0.956 114.786 115.700 0.071 0.000 2.383 9 S HA -0.005 4.465 4.470 0.000 0.000 0.227 9 S C 0.886 175.529 174.600 0.071 0.000 1.026 9 S CA 1.224 59.465 58.200 0.067 0.000 0.981 9 S CB -0.387 62.846 63.200 0.056 0.000 0.818 9 S HN 0.750 nan 8.310 nan 0.000 0.472 10 S N 0.049 115.794 115.700 0.075 0.000 2.537 10 S HA 0.696 5.166 4.470 0.000 0.000 0.270 10 S C -1.124 173.534 174.600 0.095 0.000 1.142 10 S CA -1.193 57.062 58.200 0.092 0.000 0.870 10 S CB 1.831 65.081 63.200 0.084 0.000 1.112 10 S HN 0.318 nan 8.310 nan 0.000 0.466 11 L N -1.125 120.172 121.223 0.123 0.000 2.393 11 L HA 0.995 5.335 4.340 0.000 0.000 0.260 11 L C -0.983 175.990 176.870 0.171 0.000 1.002 11 L CA -0.718 54.195 54.840 0.122 0.000 0.818 11 L CB 2.160 44.277 42.059 0.097 0.000 1.369 11 L HN 0.607 nan 8.230 nan 0.000 0.412 12 S N 1.039 116.841 115.700 0.170 0.000 2.449 12 S HA 0.951 5.421 4.470 0.000 0.000 0.310 12 S C -0.277 174.443 174.600 0.201 0.000 1.096 12 S CA -0.215 58.120 58.200 0.226 0.000 1.095 12 S CB 1.414 64.771 63.200 0.263 0.000 1.007 12 S HN 1.072 nan 8.310 nan 0.000 0.474 13 A N 2.369 125.343 122.820 0.257 0.000 2.532 13 A HA 0.914 5.234 4.320 0.000 0.000 0.290 13 A C -0.461 177.284 177.584 0.268 0.000 1.143 13 A CA -0.811 51.349 52.037 0.205 0.000 0.728 13 A CB 1.343 20.423 19.000 0.134 0.000 1.317 13 A HN 0.638 nan 8.150 nan 0.000 0.414 14 S N -0.663 115.141 115.700 0.174 0.000 2.681 14 S HA 0.557 5.027 4.470 0.000 0.000 0.299 14 S C -0.179 174.517 174.600 0.160 0.000 1.113 14 S CA -0.637 57.665 58.200 0.171 0.000 1.013 14 S CB 1.570 64.817 63.200 0.079 0.000 1.076 14 S HN 0.721 nan 8.310 nan 0.000 0.534 15 V N 2.053 122.072 119.914 0.174 0.000 2.540 15 V HA 0.382 4.502 4.120 0.000 0.000 0.297 15 V C 1.409 177.516 176.094 0.022 0.000 1.024 15 V CA 1.569 63.927 62.300 0.096 0.000 1.105 15 V CB -0.248 31.640 31.823 0.108 0.000 0.938 15 V HN 1.322 nan 8.190 nan 0.000 0.482 16 G N 3.844 112.628 108.800 -0.026 0.000 2.176 16 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 16 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 16 G C -0.116 174.753 174.900 -0.051 0.000 0.986 16 G CA -0.044 45.031 45.100 -0.042 0.000 0.643 16 G HN 0.669 nan 8.290 nan 0.000 0.522 17 D N 0.116 120.487 120.400 -0.048 0.000 2.341 17 D HA 0.447 5.087 4.640 0.000 0.000 0.245 17 D C 0.823 177.067 176.300 -0.094 0.000 1.106 17 D CA -0.261 53.708 54.000 -0.051 0.000 0.905 17 D CB 0.689 41.475 40.800 -0.023 0.000 1.202 17 D HN 0.362 nan 8.370 nan 0.000 0.426 18 R N 1.502 121.950 120.500 -0.087 0.000 2.267 18 R HA 0.353 4.693 4.340 0.000 0.000 0.319 18 R C -1.243 174.990 176.300 -0.111 0.000 1.067 18 R CA -0.317 55.716 56.100 -0.112 0.000 0.936 18 R CB 0.279 30.524 30.300 -0.093 0.000 1.006 18 R HN 0.142 nan 8.270 nan 0.000 0.452 19 V N 4.331 124.153 119.914 -0.154 0.000 2.448 19 V HA 0.359 4.479 4.120 0.000 0.000 0.295 19 V C -0.185 175.801 176.094 -0.181 0.000 1.025 19 V CA -0.657 61.554 62.300 -0.149 0.000 0.859 19 V CB 1.888 33.607 31.823 -0.174 0.000 0.988 19 V HN 0.956 nan 8.190 nan 0.000 0.431 20 T N 3.141 117.611 114.554 -0.139 0.000 2.848 20 T HA 0.812 5.162 4.350 0.000 0.000 0.285 20 T C -0.873 173.755 174.700 -0.119 0.000 0.995 20 T CA -0.513 61.493 62.100 -0.156 0.000 0.970 20 T CB 1.380 70.178 68.868 -0.117 0.000 0.976 20 T HN 0.324 nan 8.240 nan 0.000 0.441 21 I N 3.448 123.919 120.570 -0.165 0.000 2.433 21 I HA 0.453 4.623 4.170 0.000 0.000 0.292 21 I C 0.855 177.001 176.117 0.049 0.000 1.001 21 I CA -0.782 60.489 61.300 -0.049 0.000 1.119 21 I CB 2.374 40.346 38.000 -0.047 0.000 1.289 21 I HN 0.943 nan 8.210 nan 0.000 0.438 22 T N 2.418 117.070 114.554 0.163 0.000 2.927 22 T HA 0.628 4.978 4.350 0.000 0.000 0.281 22 T C -0.592 174.342 174.700 0.391 0.000 0.998 22 T CA -0.614 61.642 62.100 0.259 0.000 1.019 22 T CB 1.831 70.791 68.868 0.154 0.000 1.061 22 T HN 0.722 nan 8.240 nan 0.000 0.518 23 c N 2.063 120.904 118.600 0.401 0.000 2.880 23 c HA 0.773 5.343 4.570 0.000 0.000 0.320 23 c C -1.075 173.184 174.090 0.280 0.000 1.176 23 c CA -0.664 55.845 56.329 0.300 0.000 1.390 23 c CB 1.204 43.830 42.510 0.192 0.000 1.846 23 c HN 1.119 nan 8.230 nan 0.000 0.478 24 R N 3.630 124.242 120.500 0.187 0.000 2.502 24 R HA 0.636 4.976 4.340 0.000 0.000 0.298 24 R C -0.432 175.950 176.300 0.135 0.000 1.018 24 R CA -0.061 56.143 56.100 0.173 0.000 0.899 24 R CB 1.709 32.078 30.300 0.115 0.000 1.181 24 R HN 0.986 nan 8.270 nan 0.000 0.444 25 A N 1.763 124.688 122.820 0.175 0.000 2.340 25 A HA 0.222 4.542 4.320 0.000 0.000 0.268 25 A C 1.133 178.767 177.584 0.082 0.000 1.100 25 A CA -0.174 51.928 52.037 0.109 0.000 0.803 25 A CB 0.749 19.830 19.000 0.135 0.000 1.043 25 A HN 0.858 nan 8.150 nan 0.000 0.488 26 S N 0.969 116.704 115.700 0.058 0.000 2.515 26 S HA 0.030 4.500 4.470 0.000 0.000 0.231 26 S C 0.604 175.232 174.600 0.048 0.000 0.987 26 S CA 0.807 59.036 58.200 0.049 0.000 0.936 26 S CB -0.142 63.083 63.200 0.041 0.000 0.766 26 S HN 0.744 nan 8.310 nan 0.000 0.528 27 Q N 0.239 120.072 119.800 0.055 0.000 2.416 27 Q HA 0.358 4.698 4.340 0.000 0.000 0.281 27 Q C -1.915 174.117 176.000 0.053 0.000 1.067 27 Q CA -0.908 54.927 55.803 0.053 0.000 0.809 27 Q CB 1.636 30.412 28.738 0.064 0.000 1.418 27 Q HN 0.104 nan 8.270 nan 0.000 0.411 28 D N 0.737 121.157 120.400 0.033 0.000 2.531 28 D HA 0.044 4.684 4.640 0.000 0.000 0.239 28 D C 0.151 176.398 176.300 -0.088 0.000 1.144 28 D CA 0.686 54.682 54.000 -0.007 0.000 0.869 28 D CB 0.776 41.563 40.800 -0.021 0.000 1.160 28 D HN 0.287 nan 8.370 nan 0.000 0.484 29 V N 0.389 120.218 119.914 -0.143 0.000 2.991 29 V HA 0.340 4.460 4.120 0.000 0.000 0.355 29 V C 0.806 176.511 176.094 -0.648 0.000 1.384 29 V CA -0.056 61.980 62.300 -0.440 0.000 1.171 29 V CB -0.267 31.472 31.823 -0.140 0.000 1.190 29 V HN 0.625 nan 8.190 nan 0.000 0.540 30 S N 2.284 117.681 115.700 -0.504 0.000 3.949 30 S HA -0.292 4.178 4.470 0.000 0.000 0.626 30 S C 1.183 175.802 174.600 0.032 0.000 2.168 30 S CA 2.640 60.682 58.200 -0.263 0.000 4.124 30 S CB -1.452 61.539 63.200 -0.348 0.000 0.220 30 S HN 1.916 nan 8.310 nan 0.000 0.750 31 T N -0.442 114.162 114.554 0.084 0.000 3.215 31 T HA 0.701 5.051 4.350 0.000 0.000 0.271 31 T C 0.053 174.838 174.700 0.141 0.000 1.012 31 T CA 0.631 62.872 62.100 0.234 0.000 0.899 31 T CB 0.469 69.469 68.868 0.219 0.000 1.089 31 T HN 1.236 nan 8.240 nan 0.000 0.552 32 A N 1.420 124.261 122.820 0.034 0.000 3.118 32 A HA 0.620 4.940 4.320 0.000 0.000 0.256 32 A C -0.007 177.492 177.584 -0.142 0.000 1.667 32 A CA -0.394 51.656 52.037 0.021 0.000 1.338 32 A CB -0.578 18.518 19.000 0.159 0.000 1.127 32 A HN 0.441 nan 8.150 nan 0.000 0.634 33 V N 0.643 120.425 119.914 -0.220 0.000 2.588 33 V HA 0.731 4.851 4.120 0.000 0.000 0.304 33 V C 0.266 176.213 176.094 -0.245 0.000 1.042 33 V CA -0.259 61.779 62.300 -0.435 0.000 0.877 33 V CB 1.701 32.912 31.823 -1.020 0.000 0.996 33 V HN 0.799 nan 8.190 nan 0.000 0.425 34 A N 3.838 126.464 122.820 -0.323 0.000 2.354 34 A HA 0.933 5.253 4.320 0.000 0.000 0.321 34 A C -1.782 175.517 177.584 -0.474 0.000 1.125 34 A CA -0.554 51.314 52.037 -0.281 0.000 0.799 34 A CB 1.178 19.998 19.000 -0.300 0.000 1.293 34 A HN 0.789 nan 8.150 nan 0.000 0.452 35 W N -0.259 120.831 121.300 -0.349 0.000 2.736 35 W HA 0.668 5.328 4.660 0.000 0.000 0.335 35 W C -1.274 175.011 176.519 -0.390 0.000 1.059 35 W CA 0.090 57.322 57.345 -0.188 0.000 1.226 35 W CB 1.583 31.026 29.460 -0.028 0.000 1.416 35 W HN 0.601 nan 8.180 nan 0.000 0.505 36 Y N 1.006 121.561 120.300 0.426 0.000 2.499 36 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 36 Y C -0.058 176.032 175.900 0.317 0.000 0.987 36 Y CA -1.374 56.910 58.100 0.307 0.000 1.044 36 Y CB 2.133 40.761 38.460 0.279 0.000 1.245 36 Y HN 0.314 nan 8.280 nan 0.000 0.461 37 Q N 2.757 122.728 119.800 0.285 0.000 2.282 37 Q HA 0.435 4.775 4.340 0.000 0.000 0.260 37 Q C -1.459 174.568 176.000 0.046 0.000 0.964 37 Q CA -0.784 55.009 55.803 -0.016 0.000 0.880 37 Q CB 1.849 30.536 28.738 -0.084 0.000 1.286 37 Q HN 0.798 nan 8.270 nan 0.000 0.445 38 Q N 3.139 122.929 119.800 -0.017 0.000 2.347 38 Q HA 0.413 4.753 4.340 0.000 0.000 0.271 38 Q C -1.535 174.461 176.000 -0.007 0.000 1.064 38 Q CA -0.716 55.114 55.803 0.044 0.000 0.800 38 Q CB 1.744 30.576 28.738 0.158 0.000 1.304 38 Q HN 0.552 nan 8.270 nan 0.000 0.438 39 K N 3.246 123.652 120.400 0.009 0.000 2.208 39 K HA 0.506 4.826 4.320 0.000 0.000 0.247 39 K C -2.581 174.034 176.600 0.025 0.000 0.953 39 K CA -2.076 54.220 56.287 0.016 0.000 0.837 39 K CB 1.401 33.916 32.500 0.025 0.000 1.131 39 K HN 0.471 nan 8.250 nan 0.000 0.431 40 P HA -0.114 nan 4.420 nan 0.000 0.259 40 P C 0.600 177.911 177.300 0.018 0.000 1.163 40 P CA 1.289 64.405 63.100 0.027 0.000 0.760 40 P CB 0.079 31.796 31.700 0.030 0.000 0.762 41 G N 1.631 110.438 108.800 0.010 0.000 2.179 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 41 G C 0.164 175.062 174.900 -0.002 0.000 0.977 41 G CA 0.202 45.304 45.100 0.002 0.000 0.641 41 G HN 0.580 nan 8.290 nan 0.000 0.533 42 K N -0.070 120.329 120.400 -0.001 0.000 2.340 42 K HA 0.791 5.111 4.320 0.000 0.000 0.244 42 K C 0.427 177.015 176.600 -0.019 0.000 0.973 42 K CA -0.129 56.155 56.287 -0.004 0.000 0.828 42 K CB 1.785 34.291 32.500 0.009 0.000 1.226 42 K HN 0.560 nan 8.250 nan 0.000 0.437 43 A N 2.468 125.274 122.820 -0.025 0.000 2.371 43 A HA 0.404 4.724 4.320 0.000 0.000 0.257 43 A C -2.300 175.266 177.584 -0.030 0.000 1.089 43 A CA -1.098 50.910 52.037 -0.049 0.000 0.794 43 A CB -0.380 18.593 19.000 -0.045 0.000 1.029 43 A HN 0.416 nan 8.150 nan 0.000 0.488 44 P HA 0.177 nan 4.420 nan 0.000 0.269 44 P C -0.561 176.792 177.300 0.088 0.000 1.215 44 P CA -0.060 63.041 63.100 0.001 0.000 0.780 44 P CB 0.452 32.063 31.700 -0.150 0.000 0.898 45 K N 2.289 122.807 120.400 0.198 0.000 2.376 45 K HA 0.321 4.641 4.320 0.000 0.000 0.257 45 K C -0.961 175.791 176.600 0.253 0.000 0.939 45 K CA -1.054 55.344 56.287 0.184 0.000 0.809 45 K CB 1.191 33.754 32.500 0.105 0.000 1.121 45 K HN 0.301 nan 8.250 nan 0.000 0.425 46 L N 5.821 127.144 121.223 0.167 0.000 2.462 46 L HA 0.060 4.400 4.340 0.000 0.000 0.272 46 L C 0.386 177.221 176.870 -0.058 0.000 1.166 46 L CA 0.742 55.522 54.840 -0.101 0.000 0.880 46 L CB 0.242 42.041 42.059 -0.432 0.000 1.142 46 L HN 0.775 nan 8.230 nan 0.000 0.473 47 L N 5.153 126.320 121.223 -0.093 0.000 2.435 47 L HA 0.361 4.701 4.340 0.000 0.000 0.195 47 L C 0.235 177.153 176.870 0.080 0.000 1.072 47 L CA 0.098 54.911 54.840 -0.044 0.000 0.833 47 L CB 0.097 42.059 42.059 -0.162 0.000 1.081 47 L HN 0.450 nan 8.230 nan 0.000 0.485 48 I N -0.793 119.823 120.570 0.078 0.000 2.686 48 I HA 0.299 4.469 4.170 0.000 0.000 0.295 48 I C -1.323 174.892 176.117 0.164 0.000 1.114 48 I CA -0.715 60.671 61.300 0.145 0.000 1.038 48 I CB 2.541 40.637 38.000 0.159 0.000 1.238 48 I HN -0.013 nan 8.210 nan 0.000 0.420 49 Y N 2.767 123.148 120.300 0.135 0.000 2.609 49 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 49 Y C 0.479 176.490 175.900 0.185 0.000 1.058 49 Y CA -1.411 56.737 58.100 0.080 0.000 1.055 49 Y CB 1.436 39.916 38.460 0.035 0.000 1.292 49 Y HN 0.549 nan 8.280 nan 0.000 0.476 50 S N 1.204 117.058 115.700 0.256 0.000 3.549 50 S HA -0.184 4.286 4.470 0.000 0.000 0.366 50 S C 1.113 175.867 174.600 0.257 0.000 1.012 50 S CA 1.536 59.859 58.200 0.204 0.000 1.141 50 S CB -1.732 61.539 63.200 0.119 0.000 0.910 50 S HN 2.625 nan 8.310 nan 0.000 0.471 51 A N -0.903 122.042 122.820 0.208 0.000 3.292 51 A HA -0.322 3.998 4.320 0.000 0.000 0.241 51 A C 1.728 179.455 177.584 0.239 0.000 0.569 51 A CA 2.554 54.767 52.037 0.293 0.000 1.149 51 A CB -2.610 16.637 19.000 0.412 0.000 1.321 51 A HN 2.308 nan 8.150 nan 0.000 0.679 52 S N -2.554 113.231 115.700 0.142 0.000 2.817 52 S HA 0.616 5.086 4.470 0.000 0.000 0.262 52 S C -0.089 174.320 174.600 -0.319 0.000 1.051 52 S CA 0.145 58.294 58.200 -0.085 0.000 1.185 52 S CB 0.002 63.095 63.200 -0.177 0.000 1.152 52 S HN 0.706 nan 8.310 nan 0.000 0.653 53 F N 2.056 121.826 119.950 -0.300 0.000 2.408 53 F HA 0.628 5.155 4.527 0.000 0.000 0.344 53 F C -0.011 175.544 175.800 -0.407 0.000 1.112 53 F CA -1.364 56.358 58.000 -0.464 0.000 1.096 53 F CB 1.116 39.608 39.000 -0.847 0.000 1.129 53 F HN 0.066 nan 8.300 nan 0.000 0.486 54 L N 5.096 126.307 121.223 -0.021 0.000 2.361 54 L HA 0.181 4.521 4.340 0.000 0.000 0.278 54 L C -0.622 176.417 176.870 0.282 0.000 1.113 54 L CA -0.390 54.512 54.840 0.103 0.000 0.849 54 L CB -0.406 41.702 42.059 0.081 0.000 1.155 54 L HN 0.468 nan 8.230 nan 0.000 0.452 55 Y N 3.964 124.412 120.300 0.247 0.000 2.610 55 Y HA 0.051 4.601 4.550 0.000 0.000 0.332 55 Y C 0.994 177.002 175.900 0.181 0.000 1.201 55 Y CA 0.264 58.557 58.100 0.322 0.000 1.465 55 Y CB 0.646 39.247 38.460 0.235 0.000 1.283 55 Y HN 0.761 nan 8.280 nan 0.000 0.563 56 S N 4.320 119.712 115.700 -0.513 0.000 2.810 56 S HA 0.190 4.660 4.470 0.000 0.000 0.329 56 S C 1.209 175.629 174.600 -0.299 0.000 1.231 56 S CA 1.303 59.248 58.200 -0.426 0.000 1.042 56 S CB -0.933 61.948 63.200 -0.532 0.000 0.756 56 S HN 1.621 nan 8.310 nan 0.000 0.504 57 G N 2.985 111.726 108.800 -0.098 0.000 2.253 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 57 G C 0.180 175.106 174.900 0.045 0.000 0.998 57 G CA 0.050 45.137 45.100 -0.021 0.000 0.621 57 G HN 1.106 nan 8.290 nan 0.000 0.524 58 V N 4.238 124.194 119.914 0.071 0.000 2.508 58 V HA 0.386 4.506 4.120 0.000 0.000 0.281 58 V C -0.931 175.256 176.094 0.156 0.000 1.041 58 V CA -0.979 61.383 62.300 0.104 0.000 1.016 58 V CB 1.067 32.943 31.823 0.088 0.000 0.984 58 V HN 0.309 nan 8.190 nan 0.000 0.478 59 P HA 0.067 nan 4.420 nan 0.000 0.267 59 P C 0.762 178.199 177.300 0.228 0.000 1.200 59 P CA -0.053 63.175 63.100 0.213 0.000 0.772 59 P CB 0.657 32.496 31.700 0.231 0.000 0.855 60 S N 2.404 118.167 115.700 0.104 0.000 2.547 60 S HA -0.168 4.302 4.470 0.000 0.000 0.235 60 S C 1.567 176.170 174.600 0.004 0.000 0.980 60 S CA 0.436 58.671 58.200 0.058 0.000 0.941 60 S CB -0.789 62.421 63.200 0.018 0.000 0.763 60 S HN 0.630 nan 8.310 nan 0.000 0.532 61 R N 0.255 120.722 120.500 -0.055 0.000 2.237 61 R HA 0.103 4.443 4.340 0.000 0.000 0.219 61 R C -0.436 175.656 176.300 -0.347 0.000 1.080 61 R CA 0.387 56.350 56.100 -0.228 0.000 0.995 61 R CB -0.502 29.605 30.300 -0.323 0.000 0.875 61 R HN 0.378 nan 8.270 nan 0.000 0.462 62 F N 1.771 121.674 119.950 -0.079 0.000 2.404 62 F HA 0.308 4.835 4.527 0.000 0.000 0.345 62 F C 0.537 176.263 175.800 -0.123 0.000 1.110 62 F CA -0.294 57.639 58.000 -0.112 0.000 1.130 62 F CB 1.657 40.619 39.000 -0.063 0.000 1.129 62 F HN 0.086 nan 8.300 nan 0.000 0.500 63 S N 1.768 117.462 115.700 -0.011 0.000 2.564 63 S HA 0.935 5.405 4.470 0.000 0.000 0.274 63 S C -0.771 173.741 174.600 -0.146 0.000 1.124 63 S CA -0.618 57.535 58.200 -0.078 0.000 0.869 63 S CB 1.888 65.025 63.200 -0.105 0.000 1.105 63 S HN 0.971 nan 8.310 nan 0.000 0.472 64 G N 0.247 108.977 108.800 -0.117 0.000 2.563 64 G HA2 0.737 4.697 3.960 0.000 0.000 0.302 64 G HA3 0.737 4.697 3.960 0.000 0.000 0.302 64 G C -0.827 174.060 174.900 -0.022 0.000 1.301 64 G CA -0.301 44.745 45.100 -0.090 0.000 0.965 64 G HN 1.564 nan 8.290 nan 0.000 0.480 65 S N -0.535 115.197 115.700 0.054 0.000 2.638 65 S HA 0.951 5.421 4.470 0.000 0.000 0.274 65 S C -0.093 174.584 174.600 0.127 0.000 1.157 65 S CA 0.561 58.791 58.200 0.050 0.000 0.826 65 S CB 1.644 64.830 63.200 -0.022 0.000 1.139 65 S HN 2.749 nan 8.310 nan 0.000 0.474 66 G N 0.310 109.112 108.800 0.004 0.000 2.497 66 G HA2 0.446 4.406 3.960 0.000 0.000 0.686 66 G HA3 0.446 4.406 3.960 0.000 0.000 0.686 66 G C -0.516 174.215 174.900 -0.282 0.000 1.288 66 G CA 0.171 45.138 45.100 -0.222 0.000 0.899 66 G HN 2.388 nan 8.290 nan 0.000 0.608 67 S N -0.669 114.685 115.700 -0.577 0.000 2.567 67 S HA 0.985 5.455 4.470 0.000 0.000 0.270 67 S C 1.009 175.349 174.600 -0.434 0.000 1.152 67 S CA 0.823 58.798 58.200 -0.375 0.000 0.835 67 S CB 1.301 64.444 63.200 -0.095 0.000 1.115 67 S HN 3.207 nan 8.310 nan 0.000 0.459 68 G N 1.726 110.435 108.800 -0.152 0.000 2.779 68 G HA2 -0.311 3.649 3.960 0.000 0.000 0.284 68 G HA3 -0.311 3.649 3.960 0.000 0.000 0.284 68 G C 0.937 175.842 174.900 0.007 0.000 1.326 68 G CA 1.287 46.332 45.100 -0.090 0.000 0.983 68 G HN 2.274 nan 8.290 nan 0.000 0.555 69 T N -2.060 112.452 114.554 -0.069 0.000 3.001 69 T HA 0.404 4.754 4.350 0.000 0.000 0.251 69 T C 0.098 174.809 174.700 0.018 0.000 1.040 69 T CA 1.200 63.340 62.100 0.067 0.000 0.985 69 T CB 0.525 69.417 68.868 0.041 0.000 1.011 69 T HN 0.440 nan 8.240 nan 0.000 0.509 70 D N 1.055 121.241 120.400 -0.358 0.000 2.425 70 D HA 0.550 5.190 4.640 0.000 0.000 0.240 70 D C -1.274 174.689 176.300 -0.561 0.000 1.080 70 D CA -0.300 53.537 54.000 -0.271 0.000 0.836 70 D CB 1.311 42.012 40.800 -0.165 0.000 1.125 70 D HN 0.244 nan 8.370 nan 0.000 0.525 71 F N 0.093 120.116 119.950 0.122 0.000 2.593 71 F HA 0.544 5.071 4.527 0.000 0.000 0.320 71 F C 0.555 176.535 175.800 0.300 0.000 1.060 71 F CA -0.617 57.513 58.000 0.217 0.000 0.940 71 F CB 2.488 41.643 39.000 0.259 0.000 1.268 71 F HN -0.101 nan 8.300 nan 0.000 0.475 72 T N 2.835 117.663 114.554 0.456 0.000 2.993 72 T HA 0.422 4.772 4.350 0.000 0.000 0.312 72 T C -1.704 172.848 174.700 -0.247 0.000 1.115 72 T CA -0.538 61.644 62.100 0.135 0.000 1.027 72 T CB 1.539 70.420 68.868 0.022 0.000 1.116 72 T HN 0.447 nan 8.240 nan 0.000 0.464 73 L N 2.869 123.652 121.223 -0.734 0.000 2.317 73 L HA 0.729 5.069 4.340 0.000 0.000 0.281 73 L C -0.726 175.829 176.870 -0.526 0.000 1.024 73 L CA -0.345 53.881 54.840 -1.023 0.000 0.810 73 L CB 1.776 42.797 42.059 -1.730 0.000 1.240 73 L HN 0.656 nan 8.230 nan 0.000 0.427 74 T N 5.576 119.896 114.554 -0.389 0.000 2.879 74 T HA 0.525 4.875 4.350 0.000 0.000 0.290 74 T C -0.336 174.189 174.700 -0.291 0.000 0.993 74 T CA -0.248 61.680 62.100 -0.286 0.000 0.975 74 T CB 1.349 70.092 68.868 -0.209 0.000 0.981 74 T HN 0.372 nan 8.240 nan 0.000 0.439 75 I N 3.060 123.427 120.570 -0.339 0.000 2.330 75 I HA 0.210 4.380 4.170 0.000 0.000 0.286 75 I C 1.657 177.579 176.117 -0.325 0.000 1.025 75 I CA -0.522 60.513 61.300 -0.442 0.000 1.197 75 I CB 1.525 39.198 38.000 -0.545 0.000 1.358 75 I HN 0.735 nan 8.210 nan 0.000 0.467 76 S N 2.806 118.332 115.700 -0.290 0.000 2.356 76 S HA -0.107 4.363 4.470 0.000 0.000 0.223 76 S C 1.084 175.574 174.600 -0.184 0.000 1.032 76 S CA 0.677 58.756 58.200 -0.202 0.000 1.005 76 S CB -0.033 63.066 63.200 -0.168 0.000 0.867 76 S HN 0.558 nan 8.310 nan 0.000 0.449 77 S N 0.907 116.478 115.700 -0.215 0.000 2.395 77 S HA 0.495 4.965 4.470 0.000 0.000 0.207 77 S C -0.700 173.775 174.600 -0.208 0.000 1.454 77 S CA -0.802 57.296 58.200 -0.171 0.000 1.211 77 S CB 0.071 63.195 63.200 -0.127 0.000 1.093 77 S HN 0.439 nan 8.310 nan 0.000 0.472 78 L N 4.554 125.646 121.223 -0.219 0.000 2.615 78 L HA 0.168 4.508 4.340 0.000 0.000 0.284 78 L C 0.156 176.905 176.870 -0.202 0.000 1.237 78 L CA 1.369 56.046 54.840 -0.271 0.000 0.905 78 L CB 0.394 42.285 42.059 -0.280 0.000 1.149 78 L HN 0.570 nan 8.230 nan 0.000 0.499 79 Q N 5.816 125.488 119.800 -0.214 0.000 2.297 79 Q HA 0.373 4.713 4.340 0.000 0.000 0.268 79 Q C -1.792 174.192 176.000 -0.026 0.000 1.045 79 Q CA -1.895 53.858 55.803 -0.085 0.000 0.861 79 Q CB 1.080 29.788 28.738 -0.051 0.000 1.344 79 Q HN 0.360 nan 8.270 nan 0.000 0.452 80 P HA -0.234 nan 4.420 nan 0.000 0.216 80 P C 0.839 178.304 177.300 0.275 0.000 1.154 80 P CA 1.652 64.915 63.100 0.271 0.000 0.865 80 P CB 0.282 32.078 31.700 0.160 0.000 0.789 81 E N -1.090 119.202 120.200 0.152 0.000 2.494 81 E HA -0.083 4.267 4.350 0.000 0.000 0.193 81 E C 0.235 176.927 176.600 0.152 0.000 1.074 81 E CA 0.703 57.195 56.400 0.153 0.000 0.867 81 E CB -0.671 29.103 29.700 0.123 0.000 0.924 81 E HN 0.249 nan 8.360 nan 0.000 0.502 82 D N 0.288 120.725 120.400 0.061 0.000 2.349 82 D HA 0.088 4.728 4.640 0.000 0.000 0.214 82 D C -0.418 175.897 176.300 0.025 0.000 1.063 82 D CA -0.025 54.021 54.000 0.077 0.000 0.847 82 D CB -0.190 40.563 40.800 -0.078 0.000 0.933 82 D HN 0.142 nan 8.370 nan 0.000 0.513 83 F N 1.344 121.399 119.950 0.176 0.000 2.466 83 F HA 0.434 4.961 4.527 0.000 0.000 0.363 83 F C 0.941 176.802 175.800 0.101 0.000 1.109 83 F CA -0.225 57.865 58.000 0.151 0.000 1.161 83 F CB 0.583 39.638 39.000 0.091 0.000 1.117 83 F HN -0.164 nan 8.300 nan 0.000 0.539 84 A N 1.959 124.904 122.820 0.209 0.000 2.483 84 A HA 0.738 5.058 4.320 0.000 0.000 0.306 84 A C -0.967 176.552 177.584 -0.109 0.000 1.137 84 A CA -0.850 51.170 52.037 -0.028 0.000 0.626 84 A CB 0.788 19.643 19.000 -0.241 0.000 1.352 84 A HN 0.318 nan 8.150 nan 0.000 0.508 85 T N 0.882 115.299 114.554 -0.229 0.000 2.794 85 T HA 0.626 4.976 4.350 0.000 0.000 0.280 85 T C -1.532 172.911 174.700 -0.428 0.000 0.987 85 T CA 0.343 62.310 62.100 -0.221 0.000 0.993 85 T CB 0.279 69.058 68.868 -0.148 0.000 0.939 85 T HN 0.334 nan 8.240 nan 0.000 0.449 86 Y N 1.868 122.129 120.300 -0.065 0.000 2.335 86 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 86 Y C -0.531 175.363 175.900 -0.010 0.000 0.977 86 Y CA -0.984 57.174 58.100 0.096 0.000 1.114 86 Y CB 1.102 39.686 38.460 0.206 0.000 1.182 86 Y HN 0.580 nan 8.280 nan 0.000 0.463 87 Y N 1.954 122.537 120.300 0.471 0.000 2.409 87 Y HA 0.536 5.086 4.550 0.000 0.000 0.339 87 Y C 0.280 176.318 175.900 0.231 0.000 1.033 87 Y CA -1.313 57.005 58.100 0.363 0.000 1.094 87 Y CB 1.331 40.012 38.460 0.369 0.000 1.210 87 Y HN 0.752 nan 8.280 nan 0.000 0.456 88 c N 2.144 120.724 118.600 -0.034 0.000 2.358 88 c HA 0.792 5.362 4.570 0.000 0.000 0.354 88 c C -0.657 173.229 174.090 -0.340 0.000 1.183 88 c CA -0.541 55.368 56.329 -0.700 0.000 2.150 88 c CB 1.451 43.096 42.510 -1.441 0.000 2.361 88 c HN 0.863 nan 8.230 nan 0.000 0.535 89 Q N 1.601 121.097 119.800 -0.507 0.000 2.268 89 Q HA 0.250 4.590 4.340 0.000 0.000 0.266 89 Q C -1.556 174.161 176.000 -0.471 0.000 1.006 89 Q CA -0.086 55.401 55.803 -0.527 0.000 0.824 89 Q CB 2.148 30.556 28.738 -0.549 0.000 1.306 89 Q HN 0.954 nan 8.270 nan 0.000 0.424 90 Q N 1.736 121.292 119.800 -0.406 0.000 2.267 90 Q HA 0.260 4.600 4.340 0.000 0.000 0.255 90 Q C -0.860 175.015 176.000 -0.209 0.000 0.923 90 Q CA 0.423 56.057 55.803 -0.282 0.000 0.925 90 Q CB 1.494 30.120 28.738 -0.187 0.000 1.195 90 Q HN 0.693 nan 8.270 nan 0.000 0.417 91 S N 3.640 119.271 115.700 -0.115 0.000 2.960 91 S HA 0.090 4.560 4.470 0.000 0.000 0.256 91 S C 0.335 174.959 174.600 0.040 0.000 1.017 91 S CA -0.317 57.846 58.200 -0.062 0.000 1.144 91 S CB -0.018 63.140 63.200 -0.069 0.000 1.109 91 S HN 0.675 nan 8.310 nan 0.000 0.638 92 Y N 3.176 123.427 120.300 -0.082 0.000 2.286 92 Y HA 0.194 4.744 4.550 0.000 0.000 0.293 92 Y C 1.010 176.889 175.900 -0.035 0.000 1.124 92 Y CA 1.625 59.699 58.100 -0.044 0.000 1.178 92 Y CB -0.037 38.406 38.460 -0.028 0.000 1.010 92 Y HN 0.361 nan 8.280 nan 0.000 0.536 93 T N -2.175 112.370 114.554 -0.015 0.000 2.907 93 T HA 0.404 4.754 4.350 0.000 0.000 0.290 93 T C -0.286 174.385 174.700 -0.048 0.000 1.066 93 T CA -0.554 61.498 62.100 -0.080 0.000 1.012 93 T CB 1.624 70.459 68.868 -0.055 0.000 1.184 93 T HN 0.122 nan 8.240 nan 0.000 0.522 94 T N 1.276 115.799 114.554 -0.052 0.000 2.875 94 T HA 0.585 4.935 4.350 0.000 0.000 0.284 94 T C -2.415 172.270 174.700 -0.025 0.000 0.995 94 T CA -1.510 60.568 62.100 -0.036 0.000 1.060 94 T CB 0.188 69.034 68.868 -0.037 0.000 0.967 94 T HN 0.564 nan 8.240 nan 0.000 0.476 95 P HA 0.373 nan 4.420 nan 0.000 0.275 95 P C -2.818 174.470 177.300 -0.019 0.000 1.228 95 P CA -1.755 61.339 63.100 -0.010 0.000 0.786 95 P CB -0.031 31.671 31.700 0.003 0.000 0.927 96 P HA 0.131 nan 4.420 nan 0.000 0.281 96 P C -0.416 176.842 177.300 -0.071 0.000 1.252 96 P CA 0.119 63.167 63.100 -0.087 0.000 0.778 96 P CB 0.533 32.168 31.700 -0.108 0.000 0.895 97 T N 0.285 114.756 114.554 -0.137 0.000 2.912 97 T HA 0.711 5.061 4.350 0.000 0.000 0.288 97 T C -0.508 174.066 174.700 -0.210 0.000 1.030 97 T CA -0.563 61.512 62.100 -0.041 0.000 1.020 97 T CB 0.837 69.705 68.868 0.000 0.000 1.056 97 T HN 0.066 nan 8.240 nan 0.000 0.480 98 F N 0.116 120.036 119.950 -0.051 0.000 2.556 98 F HA 0.697 5.224 4.527 0.000 0.000 0.327 98 F C 1.193 177.003 175.800 0.018 0.000 1.059 98 F CA -0.674 57.307 58.000 -0.032 0.000 0.953 98 F CB 1.540 40.496 39.000 -0.073 0.000 1.227 98 F HN 0.994 nan 8.300 nan 0.000 0.478 99 G N 0.467 109.402 108.800 0.225 0.000 2.634 99 G HA2 0.234 4.194 3.960 0.000 0.000 0.255 99 G HA3 0.234 4.194 3.960 0.000 0.000 0.255 99 G C 0.470 175.563 174.900 0.321 0.000 1.205 99 G CA -0.426 44.792 45.100 0.197 0.000 0.884 99 G HN 0.657 nan 8.290 nan 0.000 0.549 100 Q N -0.005 119.927 119.800 0.220 0.000 2.472 100 Q HA 0.222 4.562 4.340 0.000 0.000 0.208 100 Q C 0.804 176.920 176.000 0.193 0.000 0.958 100 Q CA 1.002 56.939 55.803 0.223 0.000 0.932 100 Q CB -0.395 28.424 28.738 0.135 0.000 1.007 100 Q HN 1.847 nan 8.270 nan 0.000 0.508 101 G N -0.087 108.737 108.800 0.040 0.000 2.675 101 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 101 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 101 G C -1.021 173.816 174.900 -0.104 0.000 1.215 101 G CA -0.306 44.563 45.100 -0.386 0.000 0.777 101 G HN 0.179 nan 8.290 nan 0.000 0.638 102 T N 2.034 116.553 114.554 -0.058 0.000 2.906 102 T HA 0.522 4.872 4.350 0.000 0.000 0.302 102 T C -0.032 174.739 174.700 0.118 0.000 1.002 102 T CA -0.676 61.474 62.100 0.084 0.000 0.988 102 T CB 1.150 70.122 68.868 0.173 0.000 0.972 102 T HN 0.650 nan 8.240 nan 0.000 0.447 103 K N 2.228 122.688 120.400 0.100 0.000 2.316 103 K HA 0.452 4.772 4.320 0.000 0.000 0.289 103 K C -0.337 176.385 176.600 0.205 0.000 1.070 103 K CA -0.488 55.877 56.287 0.130 0.000 0.928 103 K CB 0.811 33.375 32.500 0.106 0.000 1.039 103 K HN 0.291 nan 8.250 nan 0.000 0.480 104 V N 4.145 124.232 119.914 0.287 0.000 2.353 104 V HA 0.092 4.212 4.120 0.000 0.000 0.264 104 V C 0.178 176.538 176.094 0.443 0.000 1.049 104 V CA -0.362 62.137 62.300 0.331 0.000 0.896 104 V CB 0.214 32.236 31.823 0.333 0.000 1.025 104 V HN 0.709 nan 8.190 nan 0.000 0.475 105 E N 3.215 123.647 120.200 0.387 0.000 2.232 105 E HA 0.551 4.901 4.350 0.000 0.000 0.265 105 E C -0.418 176.353 176.600 0.285 0.000 1.001 105 E CA -0.915 55.677 56.400 0.320 0.000 0.870 105 E CB 2.748 32.610 29.700 0.271 0.000 1.175 105 E HN 0.665 nan 8.360 nan 0.000 0.407 106 I N 0.952 121.443 120.570 -0.133 0.000 2.396 106 I HA 0.220 4.390 4.170 0.000 0.000 0.292 106 I C -0.562 175.507 176.117 -0.081 0.000 0.999 106 I CA -0.443 60.619 61.300 -0.396 0.000 1.310 106 I CB 0.625 38.007 38.000 -1.030 0.000 1.404 106 I HN 0.255 nan 8.210 nan 0.000 0.496 107 K N 7.022 127.417 120.400 -0.009 0.000 2.201 107 K HA 0.556 4.876 4.320 0.000 0.000 0.278 107 K C -0.690 175.789 176.600 -0.202 0.000 1.027 107 K CA -0.362 55.933 56.287 0.013 0.000 0.909 107 K CB 0.808 33.375 32.500 0.112 0.000 1.062 107 K HN 0.819 nan 8.250 nan 0.000 0.465 108 R N 0.311 120.535 120.500 -0.460 0.000 2.906 108 R HA 0.506 4.846 4.340 0.000 0.000 0.258 108 R C -0.934 175.201 176.300 -0.275 0.000 1.156 108 R CA -0.890 54.955 56.100 -0.425 0.000 0.996 108 R CB -0.088 29.882 30.300 -0.549 0.000 1.259 108 R HN 0.563 nan 8.270 nan 0.000 0.462 109 T N -0.961 113.508 114.554 -0.141 0.000 2.898 109 T HA 0.314 4.664 4.350 0.000 0.000 0.301 109 T C 0.600 175.366 174.700 0.110 0.000 1.049 109 T CA -0.855 61.248 62.100 0.005 0.000 1.095 109 T CB 0.824 69.698 68.868 0.010 0.000 0.976 109 T HN 0.340 nan 8.240 nan 0.000 0.539 110 V N 1.612 121.647 119.914 0.202 0.000 2.720 110 V HA 0.403 4.523 4.120 0.000 0.000 0.307 110 V C 0.713 176.950 176.094 0.239 0.000 1.071 110 V CA 0.392 62.857 62.300 0.276 0.000 1.199 110 V CB -0.295 31.635 31.823 0.178 0.000 0.900 110 V HN 1.279 nan 8.190 nan 0.000 0.494 111 A N 4.384 127.405 122.820 0.334 0.000 2.437 111 A HA 0.804 5.124 4.320 0.000 0.000 0.293 111 A C -0.125 177.644 177.584 0.307 0.000 1.038 111 A CA -0.123 52.069 52.037 0.259 0.000 0.708 111 A CB 1.262 20.380 19.000 0.197 0.000 1.251 111 A HN 1.448 nan 8.150 nan 0.000 0.409 112 A N 3.920 126.862 122.820 0.203 0.000 2.445 112 A HA 0.650 4.970 4.320 0.000 0.000 0.242 112 A C -2.225 175.383 177.584 0.040 0.000 1.075 112 A CA -0.899 51.205 52.037 0.111 0.000 0.777 112 A CB -0.397 18.651 19.000 0.079 0.000 1.013 112 A HN 0.573 nan 8.150 nan 0.000 0.493 113 P HA 0.247 nan 4.420 nan 0.000 0.282 113 P C -0.551 176.721 177.300 -0.047 0.000 1.249 113 P CA -0.318 62.765 63.100 -0.027 0.000 0.806 113 P CB 1.182 32.709 31.700 -0.288 0.000 0.984 114 S N 1.222 116.938 115.700 0.027 0.000 2.499 114 S HA 0.367 4.837 4.470 0.000 0.000 0.275 114 S C 0.253 174.723 174.600 -0.217 0.000 1.257 114 S CA -0.703 57.430 58.200 -0.113 0.000 1.050 114 S CB 0.239 63.438 63.200 -0.003 0.000 0.937 114 S HN 0.246 nan 8.310 nan 0.000 0.490 115 V N 3.991 123.632 119.914 -0.456 0.000 2.394 115 V HA 0.543 4.663 4.120 0.000 0.000 0.282 115 V C -0.717 175.003 176.094 -0.623 0.000 1.031 115 V CA -0.597 61.491 62.300 -0.353 0.000 0.881 115 V CB 0.118 31.785 31.823 -0.259 0.000 0.982 115 V HN 0.848 nan 8.190 nan 0.000 0.451 116 F N 4.275 124.171 119.950 -0.089 0.000 2.551 116 F HA 0.659 5.186 4.527 0.000 0.000 0.316 116 F C -0.132 175.530 175.800 -0.229 0.000 1.089 116 F CA -0.676 57.205 58.000 -0.199 0.000 0.915 116 F CB 1.996 40.833 39.000 -0.272 0.000 1.186 116 F HN 0.307 nan 8.300 nan 0.000 0.456 117 I N 2.390 122.890 120.570 -0.118 0.000 2.530 117 I HA 0.541 4.711 4.170 0.000 0.000 0.297 117 I C -1.640 174.329 176.117 -0.247 0.000 1.011 117 I CA -0.751 60.544 61.300 -0.009 0.000 1.107 117 I CB 1.438 39.557 38.000 0.199 0.000 1.285 117 I HN 0.448 nan 8.210 nan 0.000 0.436 118 F N 7.149 127.235 119.950 0.227 0.000 2.477 118 F HA 0.518 5.045 4.527 0.000 0.000 0.335 118 F C -2.288 173.514 175.800 0.002 0.000 1.130 118 F CA -2.271 55.770 58.000 0.067 0.000 0.948 118 F CB 1.345 40.380 39.000 0.058 0.000 1.154 118 F HN 0.240 nan 8.300 nan 0.000 0.439 119 P HA 0.194 nan 4.420 nan 0.000 0.274 119 P C -2.494 174.726 177.300 -0.133 0.000 1.237 119 P CA -1.225 61.659 63.100 -0.361 0.000 0.793 119 P CB -0.013 31.145 31.700 -0.904 0.000 0.977 120 P HA 0.002 nan 4.420 nan 0.000 0.269 120 P C -0.163 177.040 177.300 -0.162 0.000 1.209 120 P CA 0.153 63.120 63.100 -0.221 0.000 0.776 120 P CB 0.239 31.669 31.700 -0.450 0.000 0.876 121 S N 1.017 116.644 115.700 -0.122 0.000 2.593 121 S HA 0.086 4.556 4.470 0.000 0.000 0.269 121 S C 0.793 175.350 174.600 -0.073 0.000 1.334 121 S CA -0.319 57.831 58.200 -0.084 0.000 1.015 121 S CB 0.402 63.558 63.200 -0.073 0.000 0.912 121 S HN 0.307 nan 8.310 nan 0.000 0.541 122 D N 1.354 121.728 120.400 -0.043 0.000 2.144 122 D HA -0.058 4.582 4.640 0.000 0.000 0.199 122 D C 1.775 178.057 176.300 -0.029 0.000 0.984 122 D CA 1.491 55.477 54.000 -0.024 0.000 0.834 122 D CB -0.387 40.408 40.800 -0.009 0.000 0.955 122 D HN 0.770 nan 8.370 nan 0.000 0.465 123 E N 0.474 120.653 120.200 -0.035 0.000 2.085 123 E HA -0.208 4.142 4.350 0.000 0.000 0.194 123 E C 1.996 178.571 176.600 -0.042 0.000 0.994 123 E CA 1.029 57.409 56.400 -0.034 0.000 0.801 123 E CB -0.120 29.558 29.700 -0.037 0.000 0.743 123 E HN 0.336 nan 8.360 nan 0.000 0.453 124 Q N -0.086 119.679 119.800 -0.059 0.000 2.083 124 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 124 Q C 1.868 177.827 176.000 -0.069 0.000 0.969 124 Q CA 0.679 56.440 55.803 -0.070 0.000 0.838 124 Q CB 0.046 28.727 28.738 -0.096 0.000 0.900 124 Q HN 0.199 nan 8.270 nan 0.000 0.436 125 L N 1.526 122.705 121.223 -0.073 0.000 2.079 125 L HA -0.203 4.137 4.340 0.000 0.000 0.210 125 L C 2.115 178.974 176.870 -0.018 0.000 1.081 125 L CA 1.780 56.589 54.840 -0.051 0.000 0.752 125 L CB -0.744 41.302 42.059 -0.022 0.000 0.896 125 L HN 0.184 nan 8.230 nan 0.000 0.433 126 K N -0.659 119.731 120.400 -0.017 0.000 2.160 126 K HA -0.156 4.164 4.320 0.000 0.000 0.206 126 K C 1.899 178.492 176.600 -0.011 0.000 1.047 126 K CA 1.664 57.945 56.287 -0.009 0.000 0.930 126 K CB -0.180 32.313 32.500 -0.011 0.000 0.720 126 K HN 0.485 nan 8.250 nan 0.000 0.450 127 S N -0.976 114.711 115.700 -0.021 0.000 2.593 127 S HA 0.117 4.587 4.470 0.000 0.000 0.217 127 S C 1.203 175.792 174.600 -0.018 0.000 0.966 127 S CA 0.391 58.579 58.200 -0.020 0.000 0.914 127 S CB 0.491 63.675 63.200 -0.028 0.000 0.776 127 S HN 0.435 nan 8.310 nan 0.000 0.523 128 G N 0.203 108.993 108.800 -0.015 0.000 2.141 128 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 128 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 128 G C 0.047 174.938 174.900 -0.015 0.000 0.982 128 G CA 0.105 45.201 45.100 -0.007 0.000 0.662 128 G HN 0.794 nan 8.290 nan 0.000 0.527 129 T N -0.631 113.899 114.554 -0.040 0.000 2.906 129 T HA 0.835 5.185 4.350 0.000 0.000 0.295 129 T C -0.300 174.325 174.700 -0.124 0.000 1.061 129 T CA 0.102 62.165 62.100 -0.061 0.000 1.000 129 T CB 2.325 71.159 68.868 -0.056 0.000 1.103 129 T HN 1.595 nan 8.240 nan 0.000 0.486 130 A N 1.276 123.996 122.820 -0.166 0.000 2.353 130 A HA 0.733 5.053 4.320 0.000 0.000 0.299 130 A C -0.390 177.043 177.584 -0.252 0.000 1.089 130 A CA -0.732 51.111 52.037 -0.323 0.000 0.736 130 A CB 1.164 19.800 19.000 -0.607 0.000 1.195 130 A HN 0.626 nan 8.150 nan 0.000 0.447 131 S N 1.454 117.015 115.700 -0.231 0.000 2.566 131 S HA 0.497 4.967 4.470 0.000 0.000 0.324 131 S C -0.273 174.246 174.600 -0.135 0.000 1.081 131 S CA -0.442 57.660 58.200 -0.163 0.000 1.105 131 S CB 1.038 64.175 63.200 -0.106 0.000 0.981 131 S HN 0.656 nan 8.310 nan 0.000 0.464 132 V N 3.774 123.602 119.914 -0.144 0.000 2.407 132 V HA 0.532 4.652 4.120 0.000 0.000 0.278 132 V C -0.038 176.134 176.094 0.130 0.000 1.037 132 V CA -0.714 61.590 62.300 0.007 0.000 0.900 132 V CB 1.185 32.983 31.823 -0.043 0.000 0.983 132 V HN 0.570 nan 8.190 nan 0.000 0.459 133 V N 3.859 124.005 119.914 0.386 0.000 2.555 133 V HA 0.437 4.557 4.120 0.000 0.000 0.302 133 V C -0.095 176.399 176.094 0.667 0.000 1.038 133 V CA -0.450 62.143 62.300 0.489 0.000 0.887 133 V CB 1.829 33.843 31.823 0.318 0.000 0.991 133 V HN 1.059 nan 8.190 nan 0.000 0.434 134 c N 6.326 125.297 118.600 0.619 0.000 2.411 134 c HA 0.750 5.320 4.570 0.000 0.000 0.330 134 c C -0.592 173.665 174.090 0.279 0.000 1.224 134 c CA -0.508 56.008 56.329 0.311 0.000 1.770 134 c CB 0.664 43.134 42.510 -0.068 0.000 2.297 134 c HN 0.920 nan 8.230 nan 0.000 0.507 135 L N 5.648 127.026 121.223 0.258 0.000 2.381 135 L HA 0.645 4.985 4.340 0.000 0.000 0.274 135 L C -1.633 175.374 176.870 0.228 0.000 0.988 135 L CA -0.542 54.475 54.840 0.296 0.000 0.824 135 L CB 1.659 43.976 42.059 0.429 0.000 1.263 135 L HN 0.611 nan 8.230 nan 0.000 0.410 136 L N 5.466 126.799 121.223 0.184 0.000 2.298 136 L HA 0.471 4.811 4.340 0.000 0.000 0.284 136 L C 0.013 177.093 176.870 0.351 0.000 1.013 136 L CA -0.039 54.870 54.840 0.115 0.000 0.824 136 L CB 1.300 43.243 42.059 -0.192 0.000 1.221 136 L HN 0.496 nan 8.230 nan 0.000 0.418 137 N N 3.428 122.337 118.700 0.349 0.000 2.407 137 N HA 0.217 4.957 4.740 0.000 0.000 0.277 137 N C -0.856 174.840 175.510 0.309 0.000 0.995 137 N CA -0.378 52.875 53.050 0.339 0.000 0.903 137 N CB 0.912 39.606 38.487 0.346 0.000 1.218 137 N HN 0.594 nan 8.380 nan 0.000 0.487 138 N N 1.850 120.690 118.700 0.233 0.000 2.610 138 N HA -0.209 4.531 4.740 0.000 0.000 0.271 138 N C -1.434 174.193 175.510 0.194 0.000 1.146 138 N CA 1.042 54.167 53.050 0.124 0.000 0.711 138 N CB -1.433 37.111 38.487 0.094 0.000 0.883 138 N HN 0.528 nan 8.380 nan 0.000 0.548 139 F N -1.308 118.706 119.950 0.107 0.000 2.631 139 F HA 0.874 5.401 4.527 0.000 0.000 0.328 139 F C -0.606 175.393 175.800 0.331 0.000 1.067 139 F CA -1.378 56.682 58.000 0.100 0.000 0.969 139 F CB 1.453 40.352 39.000 -0.168 0.000 1.332 139 F HN 0.052 nan 8.300 nan 0.000 0.490 140 Y N 1.505 122.048 120.300 0.404 0.000 2.521 140 Y HA 0.509 5.059 4.550 0.000 0.000 0.328 140 Y C -2.928 173.258 175.900 0.477 0.000 1.151 140 Y CA -1.942 56.391 58.100 0.389 0.000 1.054 140 Y CB 2.495 41.077 38.460 0.205 0.000 1.338 140 Y HN 0.528 nan 8.280 nan 0.000 0.453 141 P HA 0.186 nan 4.420 nan 0.000 0.302 141 P C 0.368 177.589 177.300 -0.132 0.000 1.307 141 P CA -0.124 62.586 63.100 -0.650 0.000 0.754 141 P CB 1.043 32.401 31.700 -0.570 0.000 1.298 142 R N -0.200 120.017 120.500 -0.472 0.000 2.105 142 R HA -0.083 4.257 4.340 0.000 0.000 0.239 142 R C 0.322 176.621 176.300 -0.002 0.000 1.135 142 R CA 1.286 57.054 56.100 -0.553 0.000 0.967 142 R CB -0.591 29.223 30.300 -0.811 0.000 0.861 142 R HN 0.539 nan 8.270 nan 0.000 0.442 143 E N 0.704 120.891 120.200 -0.021 0.000 2.376 143 E HA 0.288 4.638 4.350 0.000 0.000 0.266 143 E C -0.694 175.973 176.600 0.111 0.000 1.009 143 E CA 0.097 56.505 56.400 0.014 0.000 0.902 143 E CB 0.749 30.419 29.700 -0.051 0.000 0.972 143 E HN 0.251 nan 8.360 nan 0.000 0.439 144 A N 3.151 126.001 122.820 0.051 0.000 2.491 144 A HA 0.373 4.693 4.320 0.000 0.000 0.293 144 A C -0.648 176.911 177.584 -0.041 0.000 1.047 144 A CA -0.910 51.123 52.037 -0.007 0.000 0.735 144 A CB 1.115 20.003 19.000 -0.188 0.000 1.281 144 A HN 0.455 nan 8.150 nan 0.000 0.398 145 K N 2.011 122.380 120.400 -0.050 0.000 2.285 145 K HA 0.529 4.849 4.320 0.000 0.000 0.286 145 K C -1.087 175.458 176.600 -0.090 0.000 1.072 145 K CA -0.106 56.148 56.287 -0.054 0.000 0.913 145 K CB 0.676 33.148 32.500 -0.047 0.000 1.067 145 K HN 0.439 nan 8.250 nan 0.000 0.479 146 V N 5.764 125.627 119.914 -0.085 0.000 2.357 146 V HA 0.241 4.361 4.120 0.000 0.000 0.284 146 V C -0.459 175.561 176.094 -0.123 0.000 1.018 146 V CA -0.761 61.453 62.300 -0.144 0.000 0.841 146 V CB 1.394 33.134 31.823 -0.139 0.000 0.991 146 V HN 0.761 nan 8.190 nan 0.000 0.437 147 Q N 3.370 123.061 119.800 -0.182 0.000 2.342 147 Q HA 0.423 4.763 4.340 0.000 0.000 0.267 147 Q C -1.484 174.411 176.000 -0.175 0.000 1.038 147 Q CA -0.470 55.274 55.803 -0.098 0.000 0.832 147 Q CB 2.978 31.679 28.738 -0.063 0.000 1.323 147 Q HN 0.737 nan 8.270 nan 0.000 0.448 148 W N 2.147 123.447 121.300 0.001 0.000 2.294 148 W HA 0.360 5.020 4.660 0.000 0.000 0.314 148 W C -0.037 176.467 176.519 -0.025 0.000 1.044 148 W CA -0.460 56.890 57.345 0.008 0.000 1.284 148 W CB 1.330 30.811 29.460 0.036 0.000 1.231 148 W HN 0.231 nan 8.180 nan 0.000 0.419 149 K N 2.582 123.098 120.400 0.193 0.000 2.185 149 K HA 0.599 4.919 4.320 0.000 0.000 0.269 149 K C -0.966 175.635 176.600 0.001 0.000 0.987 149 K CA -0.761 55.560 56.287 0.057 0.000 0.865 149 K CB 1.933 34.423 32.500 -0.016 0.000 1.090 149 K HN 0.123 nan 8.250 nan 0.000 0.450 150 V N 3.594 123.432 119.914 -0.127 0.000 2.407 150 V HA 0.096 4.216 4.120 0.000 0.000 0.291 150 V C -0.519 175.357 176.094 -0.363 0.000 1.018 150 V CA -0.593 61.489 62.300 -0.364 0.000 0.842 150 V CB 1.345 32.901 31.823 -0.446 0.000 0.996 150 V HN 0.877 nan 8.190 nan 0.000 0.426 151 D N 3.916 124.106 120.400 -0.350 0.000 2.837 151 D HA -0.223 4.417 4.640 0.000 0.000 0.230 151 D C 0.949 177.161 176.300 -0.147 0.000 1.152 151 D CA 1.450 55.317 54.000 -0.220 0.000 0.736 151 D CB -1.069 39.614 40.800 -0.195 0.000 1.084 151 D HN 0.939 nan 8.370 nan 0.000 0.429 152 N N -3.165 115.456 118.700 -0.131 0.000 2.965 152 N HA -0.240 4.500 4.740 0.000 0.000 0.232 152 N C -0.025 175.438 175.510 -0.078 0.000 0.913 152 N CA 0.992 53.989 53.050 -0.088 0.000 0.981 152 N CB -0.903 37.543 38.487 -0.068 0.000 1.077 152 N HN 0.436 nan 8.380 nan 0.000 0.589 153 A N 1.095 123.854 122.820 -0.102 0.000 2.274 153 A HA 0.575 4.895 4.320 0.000 0.000 0.309 153 A C 0.134 177.685 177.584 -0.054 0.000 1.226 153 A CA -0.438 51.550 52.037 -0.082 0.000 0.853 153 A CB 0.992 19.926 19.000 -0.110 0.000 1.146 153 A HN 0.261 nan 8.150 nan 0.000 0.518 154 L N 2.502 123.710 121.223 -0.025 0.000 2.462 154 L HA 0.200 4.540 4.340 0.000 0.000 0.272 154 L C 0.018 176.898 176.870 0.017 0.000 1.166 154 L CA 0.735 55.579 54.840 0.007 0.000 0.880 154 L CB 0.325 42.388 42.059 0.007 0.000 1.142 154 L HN 0.663 nan 8.230 nan 0.000 0.473 155 Q N 3.589 123.424 119.800 0.058 0.000 2.241 155 Q HA 0.362 4.702 4.340 0.000 0.000 0.254 155 Q C -0.763 175.276 176.000 0.065 0.000 0.917 155 Q CA -0.248 55.586 55.803 0.052 0.000 0.919 155 Q CB 1.789 30.568 28.738 0.069 0.000 1.237 155 Q HN 0.758 nan 8.270 nan 0.000 0.434 156 S N -0.098 115.625 115.700 0.037 0.000 2.472 156 S HA 0.542 5.012 4.470 0.000 0.000 0.303 156 S C 0.251 174.869 174.600 0.031 0.000 1.099 156 S CA 0.123 58.346 58.200 0.038 0.000 1.077 156 S CB 1.129 64.344 63.200 0.025 0.000 1.031 156 S HN 0.858 nan 8.310 nan 0.000 0.487 157 G N 3.405 112.228 108.800 0.038 0.000 2.395 157 G HA2 -0.243 3.717 3.960 0.000 0.000 0.300 157 G HA3 -0.243 3.717 3.960 0.000 0.000 0.300 157 G C 0.121 175.029 174.900 0.014 0.000 0.998 157 G CA 0.719 45.836 45.100 0.028 0.000 1.046 157 G HN 0.863 nan 8.290 nan 0.000 0.513 158 N N -1.553 117.149 118.700 0.004 0.000 2.193 158 N HA 0.190 4.930 4.740 0.000 0.000 0.236 158 N C 0.094 175.563 175.510 -0.067 0.000 1.347 158 N CA 0.454 53.488 53.050 -0.027 0.000 0.812 158 N CB 0.019 38.487 38.487 -0.032 0.000 1.297 158 N HN 0.835 nan 8.380 nan 0.000 0.499 159 S N -0.438 115.247 115.700 -0.025 0.000 2.542 159 S HA 0.629 5.099 4.470 0.000 0.000 0.293 159 S C -0.820 173.816 174.600 0.059 0.000 1.089 159 S CA -0.621 57.571 58.200 -0.014 0.000 0.961 159 S CB 2.455 65.704 63.200 0.082 0.000 1.062 159 S HN 0.136 nan 8.310 nan 0.000 0.483 160 Q N 0.830 120.675 119.800 0.074 0.000 2.356 160 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 160 Q C -1.193 174.880 176.000 0.122 0.000 1.058 160 Q CA -0.526 55.327 55.803 0.084 0.000 0.802 160 Q CB 2.601 31.370 28.738 0.052 0.000 1.303 160 Q HN 0.766 nan 8.270 nan 0.000 0.444 161 E N 0.645 120.914 120.200 0.114 0.000 2.248 161 E HA 0.531 4.881 4.350 0.000 0.000 0.272 161 E C -1.225 175.438 176.600 0.104 0.000 1.008 161 E CA -0.255 56.220 56.400 0.124 0.000 0.856 161 E CB 1.722 31.490 29.700 0.112 0.000 1.120 161 E HN 0.341 nan 8.360 nan 0.000 0.397 162 S N 1.507 117.276 115.700 0.115 0.000 2.540 162 S HA 0.551 5.021 4.470 0.000 0.000 0.275 162 S C -1.697 172.977 174.600 0.122 0.000 1.123 162 S CA -0.700 57.561 58.200 0.102 0.000 0.907 162 S CB 1.170 64.422 63.200 0.087 0.000 1.081 162 S HN 0.234 nan 8.310 nan 0.000 0.476 163 V N 2.940 122.923 119.914 0.114 0.000 2.588 163 V HA 0.512 4.632 4.120 0.000 0.000 0.304 163 V C 0.669 176.839 176.094 0.126 0.000 1.042 163 V CA -0.838 61.544 62.300 0.138 0.000 0.877 163 V CB 1.561 33.460 31.823 0.127 0.000 0.996 163 V HN 0.862 nan 8.190 nan 0.000 0.425 164 T N 3.362 117.993 114.554 0.130 0.000 2.926 164 T HA 0.138 4.488 4.350 0.000 0.000 0.307 164 T C 0.308 175.082 174.700 0.123 0.000 1.059 164 T CA -0.123 62.034 62.100 0.095 0.000 1.122 164 T CB 0.324 69.229 68.868 0.061 0.000 0.972 164 T HN 0.737 nan 8.240 nan 0.000 0.545 165 E N 2.527 122.767 120.200 0.067 0.000 2.409 165 E HA 0.074 4.424 4.350 0.000 0.000 0.257 165 E C 0.478 177.016 176.600 -0.104 0.000 1.150 165 E CA -0.071 56.355 56.400 0.042 0.000 0.942 165 E CB 0.399 30.111 29.700 0.021 0.000 0.979 165 E HN 0.620 nan 8.360 nan 0.000 0.447 166 Q N 0.854 120.506 119.800 -0.246 0.000 2.369 166 Q HA -0.079 4.261 4.340 0.000 0.000 0.295 166 Q C -0.370 175.470 176.000 -0.266 0.000 1.075 166 Q CA 0.608 56.135 55.803 -0.461 0.000 0.941 166 Q CB 0.304 28.765 28.738 -0.462 0.000 1.260 166 Q HN 0.334 nan 8.270 nan 0.000 0.417 167 D N -0.315 119.923 120.400 -0.270 0.000 2.302 167 D HA 0.010 4.650 4.640 0.000 0.000 0.248 167 D C 0.812 177.022 176.300 -0.150 0.000 1.094 167 D CA 0.115 54.014 54.000 -0.168 0.000 0.897 167 D CB 0.931 41.645 40.800 -0.144 0.000 1.200 167 D HN 0.471 nan 8.370 nan 0.000 0.429 168 S N 2.598 118.237 115.700 -0.102 0.000 2.453 168 S HA -0.092 4.378 4.470 0.000 0.000 0.231 168 S C 1.469 176.021 174.600 -0.080 0.000 1.005 168 S CA 0.728 58.877 58.200 -0.084 0.000 0.949 168 S CB 0.039 63.209 63.200 -0.051 0.000 0.774 168 S HN 0.431 nan 8.310 nan 0.000 0.510 169 K N 1.079 121.431 120.400 -0.080 0.000 2.262 169 K HA 0.111 4.431 4.320 0.000 0.000 0.200 169 K C 0.925 177.474 176.600 -0.085 0.000 1.058 169 K CA 1.078 57.325 56.287 -0.068 0.000 0.974 169 K CB 0.303 32.774 32.500 -0.048 0.000 0.910 169 K HN 0.544 nan 8.250 nan 0.000 0.484 170 D N -1.528 118.809 120.400 -0.104 0.000 2.527 170 D HA 0.048 4.688 4.640 0.000 0.000 0.224 170 D C -0.545 175.646 176.300 -0.182 0.000 1.217 170 D CA 0.111 54.039 54.000 -0.120 0.000 0.819 170 D CB 0.321 41.072 40.800 -0.082 0.000 1.061 170 D HN -0.043 nan 8.370 nan 0.000 0.515 171 S N -0.610 114.957 115.700 -0.222 0.000 3.533 171 S HA -0.213 4.257 4.470 0.000 0.000 0.347 171 S C 0.671 175.059 174.600 -0.352 0.000 1.101 171 S CA 1.102 59.113 58.200 -0.315 0.000 1.009 171 S CB -3.089 59.897 63.200 -0.357 0.000 0.916 171 S HN 0.802 nan 8.310 nan 0.000 0.496 172 T N -1.527 112.862 114.554 -0.275 0.000 2.881 172 T HA 0.682 5.032 4.350 0.000 0.000 0.278 172 T C -0.178 174.254 174.700 -0.447 0.000 0.982 172 T CA -0.663 61.295 62.100 -0.235 0.000 0.989 172 T CB 0.711 69.521 68.868 -0.098 0.000 1.058 172 T HN 0.228 nan 8.240 nan 0.000 0.529 173 Y N -0.447 119.630 120.300 -0.371 0.000 2.446 173 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 173 Y C 0.601 176.134 175.900 -0.612 0.000 1.055 173 Y CA -0.793 56.989 58.100 -0.530 0.000 1.101 173 Y CB 2.285 40.284 38.460 -0.768 0.000 1.221 173 Y HN 0.695 nan 8.280 nan 0.000 0.460 174 S N 2.712 118.376 115.700 -0.059 0.000 2.536 174 S HA 0.718 5.188 4.470 0.000 0.000 0.298 174 S C -1.525 173.251 174.600 0.294 0.000 1.083 174 S CA -0.768 57.532 58.200 0.167 0.000 0.995 174 S CB 1.651 64.934 63.200 0.138 0.000 1.058 174 S HN 0.570 nan 8.310 nan 0.000 0.488 175 L N 2.327 123.815 121.223 0.442 0.000 2.422 175 L HA 0.752 5.092 4.340 0.000 0.000 0.264 175 L C -0.585 176.427 176.870 0.236 0.000 0.984 175 L CA -0.256 54.783 54.840 0.331 0.000 0.819 175 L CB 2.039 44.331 42.059 0.389 0.000 1.330 175 L HN 0.765 nan 8.230 nan 0.000 0.410 176 S N 2.164 117.980 115.700 0.193 0.000 2.537 176 S HA 0.747 5.217 4.470 0.000 0.000 0.301 176 S C -0.729 173.993 174.600 0.203 0.000 1.092 176 S CA -0.550 57.766 58.200 0.193 0.000 1.048 176 S CB 1.845 65.142 63.200 0.162 0.000 1.053 176 S HN 0.640 nan 8.310 nan 0.000 0.501 177 S N 1.542 117.403 115.700 0.269 0.000 2.561 177 S HA 0.651 5.121 4.470 0.000 0.000 0.303 177 S C -1.112 173.788 174.600 0.500 0.000 1.110 177 S CA -0.505 57.925 58.200 0.383 0.000 1.034 177 S CB 1.088 64.546 63.200 0.430 0.000 1.010 177 S HN 0.831 nan 8.310 nan 0.000 0.482 178 T N 5.240 119.975 114.554 0.302 0.000 2.809 178 T HA 0.390 4.740 4.350 0.000 0.000 0.296 178 T C -0.637 174.001 174.700 -0.103 0.000 1.015 178 T CA -0.405 61.768 62.100 0.121 0.000 0.954 178 T CB 0.808 69.716 68.868 0.066 0.000 0.950 178 T HN 0.546 nan 8.240 nan 0.000 0.450 179 L N 4.085 125.024 121.223 -0.472 0.000 2.265 179 L HA 0.598 4.938 4.340 0.000 0.000 0.288 179 L C -0.313 176.347 176.870 -0.350 0.000 1.058 179 L CA 0.412 54.846 54.840 -0.677 0.000 0.809 179 L CB 0.809 41.988 42.059 -1.468 0.000 1.179 179 L HN 0.538 nan 8.230 nan 0.000 0.429 180 T N 6.553 120.981 114.554 -0.210 0.000 2.812 180 T HA 0.710 5.060 4.350 0.000 0.000 0.282 180 T C -0.464 174.190 174.700 -0.077 0.000 0.990 180 T CA -0.310 61.715 62.100 -0.126 0.000 0.960 180 T CB 0.989 69.807 68.868 -0.083 0.000 0.948 180 T HN 0.505 nan 8.240 nan 0.000 0.438 181 L N 1.551 122.742 121.223 -0.052 0.000 2.397 181 L HA 0.631 4.971 4.340 0.000 0.000 0.251 181 L C 0.268 177.148 176.870 0.016 0.000 1.064 181 L CA -1.155 53.692 54.840 0.012 0.000 0.859 181 L CB 2.238 44.350 42.059 0.089 0.000 1.468 181 L HN 0.702 nan 8.230 nan 0.000 0.411 182 S N -0.648 115.082 115.700 0.050 0.000 2.592 182 S HA 0.177 4.647 4.470 0.000 0.000 0.271 182 S C 0.794 175.445 174.600 0.084 0.000 1.326 182 S CA -0.446 57.781 58.200 0.046 0.000 1.024 182 S CB 1.340 64.568 63.200 0.047 0.000 0.921 182 S HN 0.720 nan 8.310 nan 0.000 0.527 183 K N 1.404 121.841 120.400 0.061 0.000 2.044 183 K HA -0.222 4.098 4.320 0.000 0.000 0.210 183 K C 2.221 178.903 176.600 0.138 0.000 1.049 183 K CA 1.645 57.995 56.287 0.105 0.000 0.927 183 K CB -1.018 31.518 32.500 0.061 0.000 0.713 183 K HN 0.820 nan 8.250 nan 0.000 0.443 184 A N 1.621 124.491 122.820 0.084 0.000 1.892 184 A HA -0.223 4.098 4.320 0.000 0.000 0.218 184 A C 1.839 179.463 177.584 0.067 0.000 1.188 184 A CA 2.202 54.275 52.037 0.060 0.000 0.631 184 A CB -0.629 18.394 19.000 0.039 0.000 0.822 184 A HN 0.427 nan 8.150 nan 0.000 0.447 185 D N -2.539 117.925 120.400 0.107 0.000 2.277 185 D HA -0.061 4.579 4.640 0.000 0.000 0.208 185 D C 1.556 177.998 176.300 0.237 0.000 0.962 185 D CA 0.897 54.982 54.000 0.141 0.000 0.865 185 D CB -0.169 40.733 40.800 0.169 0.000 0.939 185 D HN 0.604 nan 8.370 nan 0.000 0.510 186 Y N 1.874 122.251 120.300 0.128 0.000 2.263 186 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 186 Y C 1.960 177.957 175.900 0.162 0.000 1.130 186 Y CA 1.167 59.380 58.100 0.188 0.000 1.179 186 Y CB 0.189 38.682 38.460 0.055 0.000 0.998 186 Y HN -0.180 nan 8.280 nan 0.000 0.532 187 E N 0.540 120.756 120.200 0.026 0.000 2.268 187 E HA -0.166 4.184 4.350 0.000 0.000 0.195 187 E C 1.845 178.359 176.600 -0.143 0.000 0.995 187 E CA 0.994 57.349 56.400 -0.075 0.000 0.836 187 E CB -0.070 29.632 29.700 0.003 0.000 0.763 187 E HN 0.593 nan 8.360 nan 0.000 0.491 188 K N -0.129 120.135 120.400 -0.226 0.000 2.116 188 K HA -0.032 4.288 4.320 0.000 0.000 0.203 188 K C 0.616 176.951 176.600 -0.441 0.000 1.052 188 K CA 0.742 56.788 56.287 -0.402 0.000 0.952 188 K CB -0.002 32.121 32.500 -0.629 0.000 0.729 188 K HN 0.256 nan 8.250 nan 0.000 0.446 189 H N -0.850 118.192 119.070 -0.046 0.000 2.559 189 H HA 0.212 4.768 4.556 0.000 0.000 0.343 189 H C 0.881 176.160 175.328 -0.082 0.000 1.209 189 H CA -0.632 55.348 56.048 -0.113 0.000 1.287 189 H CB 1.961 31.576 29.762 -0.246 0.000 1.650 189 H HN -0.169 nan 8.280 nan 0.000 0.567 190 K N 0.458 120.857 120.400 -0.002 0.000 2.309 190 K HA 0.206 4.526 4.320 0.000 0.000 0.210 190 K C -0.420 176.181 176.600 0.002 0.000 1.114 190 K CA 0.324 56.620 56.287 0.016 0.000 0.912 190 K CB 0.755 33.254 32.500 -0.003 0.000 1.198 190 K HN 0.306 nan 8.250 nan 0.000 0.471 191 V N 2.947 122.775 119.914 -0.145 0.000 2.383 191 V HA 0.247 4.367 4.120 0.000 0.000 0.275 191 V C -1.171 174.695 176.094 -0.380 0.000 1.036 191 V CA -0.519 61.673 62.300 -0.180 0.000 0.889 191 V CB 0.564 32.309 31.823 -0.130 0.000 0.985 191 V HN 0.145 nan 8.190 nan 0.000 0.459 192 Y N 3.123 123.172 120.300 -0.420 0.000 2.341 192 Y HA 0.755 5.305 4.550 0.000 0.000 0.338 192 Y C 0.343 176.097 175.900 -0.244 0.000 0.965 192 Y CA -0.423 57.472 58.100 -0.341 0.000 1.108 192 Y CB 1.994 40.154 38.460 -0.501 0.000 1.180 192 Y HN 0.729 nan 8.280 nan 0.000 0.458 193 A N 1.677 124.556 122.820 0.098 0.000 2.498 193 A HA 0.714 5.034 4.320 0.000 0.000 0.298 193 A C -1.579 175.985 177.584 -0.034 0.000 1.075 193 A CA -0.737 51.317 52.037 0.029 0.000 0.714 193 A CB 1.320 20.294 19.000 -0.043 0.000 1.299 193 A HN 0.820 nan 8.150 nan 0.000 0.407 194 c N 1.633 120.092 118.600 -0.235 0.000 2.356 194 c HA 0.695 5.265 4.570 0.000 0.000 0.324 194 c C -0.215 173.665 174.090 -0.350 0.000 1.167 194 c CA -0.325 55.669 56.329 -0.559 0.000 1.420 194 c CB -0.434 41.631 42.510 -0.741 0.000 2.036 194 c HN 0.949 nan 8.230 nan 0.000 0.435 195 E N 4.373 124.390 120.200 -0.305 0.000 2.115 195 E HA 0.580 4.930 4.350 0.000 0.000 0.282 195 E C -1.137 175.339 176.600 -0.207 0.000 0.987 195 E CA -0.261 56.017 56.400 -0.202 0.000 0.797 195 E CB 1.008 30.626 29.700 -0.137 0.000 1.086 195 E HN 0.581 nan 8.360 nan 0.000 0.397 196 V N 4.980 124.783 119.914 -0.185 0.000 2.384 196 V HA 0.401 4.521 4.120 0.000 0.000 0.287 196 V C -0.405 175.615 176.094 -0.124 0.000 1.020 196 V CA -0.639 61.553 62.300 -0.180 0.000 0.850 196 V CB 1.835 33.527 31.823 -0.218 0.000 0.987 196 V HN 0.824 nan 8.190 nan 0.000 0.436 197 T N 3.716 118.213 114.554 -0.096 0.000 2.807 197 T HA 0.735 5.085 4.350 0.000 0.000 0.279 197 T C -0.881 173.822 174.700 0.005 0.000 0.993 197 T CA -0.597 61.474 62.100 -0.049 0.000 0.970 197 T CB 1.367 70.204 68.868 -0.052 0.000 0.950 197 T HN 0.886 nan 8.240 nan 0.000 0.441 198 H N 0.286 119.294 119.070 -0.105 0.000 3.060 198 H HA 0.282 4.838 4.556 0.000 0.000 0.330 198 H C 0.715 176.015 175.328 -0.047 0.000 1.305 198 H CA -0.539 55.451 56.048 -0.096 0.000 1.209 198 H CB 1.569 31.240 29.762 -0.153 0.000 1.913 198 H HN 0.518 nan 8.280 nan 0.000 0.534 199 Q N 2.123 121.533 119.800 -0.649 0.000 2.077 199 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 199 Q C 1.578 177.512 176.000 -0.110 0.000 0.989 199 Q CA 1.975 57.572 55.803 -0.344 0.000 0.853 199 Q CB -0.294 28.220 28.738 -0.372 0.000 0.907 199 Q HN 0.865 nan 8.270 nan 0.000 0.418 200 G N -0.440 108.392 108.800 0.052 0.000 2.744 200 G HA2 0.011 3.971 3.960 0.000 0.000 0.211 200 G HA3 0.011 3.971 3.960 0.000 0.000 0.211 200 G C 0.189 175.177 174.900 0.147 0.000 1.143 200 G CA -0.082 45.133 45.100 0.191 0.000 0.788 200 G HN 0.053 nan 8.290 nan 0.000 0.534 201 L N 1.284 122.588 121.223 0.134 0.000 2.292 201 L HA 0.318 4.658 4.340 0.000 0.000 0.284 201 L C 1.688 178.570 176.870 0.019 0.000 1.065 201 L CA -0.337 54.536 54.840 0.056 0.000 0.806 201 L CB 1.490 43.573 42.059 0.039 0.000 1.175 201 L HN 0.114 nan 8.230 nan 0.000 0.431 202 S N 1.109 116.813 115.700 0.007 0.000 2.461 202 S HA 0.080 4.550 4.470 0.000 0.000 0.228 202 S C 0.765 175.357 174.600 -0.012 0.000 1.005 202 S CA 0.475 58.673 58.200 -0.003 0.000 0.942 202 S CB 0.142 63.341 63.200 -0.002 0.000 0.776 202 S HN 0.558 nan 8.310 nan 0.000 0.514 203 S N 1.383 117.073 115.700 -0.017 0.000 2.543 203 S HA 0.601 5.071 4.470 0.000 0.000 0.271 203 S C -3.098 171.481 174.600 -0.035 0.000 1.148 203 S CA -1.326 56.859 58.200 -0.026 0.000 0.914 203 S CB 1.310 64.494 63.200 -0.027 0.000 1.096 203 S HN 0.107 nan 8.310 nan 0.000 0.471 204 P HA 0.074 nan 4.420 nan 0.000 0.261 204 P C -1.138 176.121 177.300 -0.068 0.000 1.183 204 P CA -0.097 62.970 63.100 -0.056 0.000 0.761 204 P CB 0.283 31.949 31.700 -0.056 0.000 0.785 205 V N 4.739 124.600 119.914 -0.087 0.000 2.383 205 V HA 0.240 4.360 4.120 0.000 0.000 0.275 205 V C 0.436 176.458 176.094 -0.121 0.000 1.036 205 V CA 0.010 62.249 62.300 -0.102 0.000 0.889 205 V CB 1.373 33.124 31.823 -0.119 0.000 0.985 205 V HN 0.509 nan 8.190 nan 0.000 0.459 206 T N 5.286 119.776 114.554 -0.107 0.000 2.794 206 T HA 0.523 4.873 4.350 0.000 0.000 0.280 206 T C -0.342 174.296 174.700 -0.103 0.000 0.987 206 T CA -0.686 61.347 62.100 -0.111 0.000 0.993 206 T CB 1.337 70.152 68.868 -0.087 0.000 0.939 206 T HN 0.449 nan 8.240 nan 0.000 0.449 207 K N 2.342 122.674 120.400 -0.112 0.000 2.450 207 K HA 0.595 4.915 4.320 0.000 0.000 0.257 207 K C -0.163 176.430 176.600 -0.013 0.000 0.953 207 K CA -0.448 55.795 56.287 -0.073 0.000 0.844 207 K CB 1.190 33.626 32.500 -0.106 0.000 1.103 207 K HN 0.745 nan 8.250 nan 0.000 0.429 208 S N 1.910 117.630 115.700 0.034 0.000 2.823 208 S HA 0.884 5.354 4.470 0.000 0.000 0.316 208 S C -0.762 173.964 174.600 0.210 0.000 1.116 208 S CA -0.725 57.508 58.200 0.056 0.000 0.911 208 S CB 0.875 64.070 63.200 -0.009 0.000 1.276 208 S HN 0.480 nan 8.310 nan 0.000 0.565 209 F N -1.813 118.213 119.950 0.127 0.000 2.770 209 F HA 0.590 5.117 4.527 0.000 0.000 0.313 209 F C -1.995 173.894 175.800 0.148 0.000 1.154 209 F CA -1.045 57.027 58.000 0.120 0.000 0.923 209 F CB 0.855 39.928 39.000 0.121 0.000 1.301 209 F HN 0.651 nan 8.300 nan 0.000 0.449 210 N N 2.258 121.208 118.700 0.416 0.000 2.442 210 N HA 0.427 5.167 4.740 0.000 0.000 0.274 210 N C -0.965 174.764 175.510 0.364 0.000 1.002 210 N CA -0.968 52.253 53.050 0.286 0.000 0.910 210 N CB 2.112 40.689 38.487 0.150 0.000 1.244 210 N HN 0.580 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.724 120.500 0.374 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.267 56.100 0.279 0.000 0.921 211 R CB 0.000 30.426 30.300 0.211 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535